
File : molbank-2024-M1882-s002.mol

 64 70  0  0  0  0  0  0  0  0999 V2000
   -6.7928    0.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7928    0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0783   -0.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3638    0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3638    0.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0783    1.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0783    2.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0783   -1.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6494    1.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9349    0.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9349    0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2204   -0.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5059    0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5059    0.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2204    1.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7915   -0.2750    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -7.5072   -0.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2217    0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9362   -0.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9362   -1.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2217   -1.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5072   -1.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2217    0.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2217   -2.3375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6507   -1.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3651   -1.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3651   -0.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0796    0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7941   -0.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7941   -1.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0796   -1.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5085    0.1375    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    7.5072    1.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5072    0.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2217   -0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9362    0.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9362    1.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2217    1.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2217    2.3375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2217   -0.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6507    1.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3651    1.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3651    0.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0796   -0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7941    0.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7941    1.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0796    1.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5085   -0.1375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.7928   -0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0783    0.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3638   -0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3638   -0.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0783   -1.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7928   -0.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0783    1.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0783   -2.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6494   -1.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9349   -0.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9349   -0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2204    0.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5059   -0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5059   -0.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2204   -1.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7915    0.2750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  1  0
  6  7  2  0
  3  8  2  0
  5  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 13 16  1  0
  2 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 17  2  0
 18 23  2  0
 21 24  2  0
 20 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 29 32  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 33  1  0
 38 39  2  0
 35 40  2  0
 37 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 42  1  0
 45 48  1  0
 34 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 49  2  0
 50 55  2  0
 53 56  2  0
 52 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  2  0
 63 58  1  0
 61 64  1  0
M  END
>  <MOL_ID>
molbank-2024-M1882-s002

>  <DOI>
10.3390/M1882

$$$$

File : molbank-2024-M1882-s002-mod.mol

 64 70  0  0  0  0  0  0  0  0999 V2000
    1.2504    1.9622    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2299    3.3221    0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0714    4.0380    0.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3317    3.2705    0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3041    1.9303    0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0144    1.2111    0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0981    5.2516    0.0316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5957    1.1538    0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9688    0.7970   -1.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5249   -0.3894   -1.9492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8673   -0.7173   -3.2475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6543    0.1420   -3.9930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0983    1.3290   -3.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7597    1.6536   -2.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1236   -0.3063   -5.7692 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.4911    4.0807   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8107    5.0096    1.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0773    5.7664    1.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9386    5.6174    0.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6285    4.6955   -1.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3721    3.9303   -1.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0315    5.1463    2.0345 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4150    4.5655   -1.9464 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2299    6.3943    0.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3300    5.5465    0.6588 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0845    4.7301   -0.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0938    3.9528    0.3732 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3489    3.9918    1.7322 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5936    4.8089    2.5540 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5879    5.5898    2.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7300    2.9290    2.4662 Br  0  0  0  0  0  0  0  0  0  0  0  0
   21.0780   14.0737   13.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0575   15.4336   13.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7562   16.1494   13.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4960   15.3820   13.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5235   14.0418   13.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8132   13.3225   13.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8297   12.1074   13.1802 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7295   17.3630   13.2098 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2319   13.2653   13.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8588   12.9085   11.7826 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3028   11.7220   11.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9608   11.3943    9.9306 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1741   12.2538    9.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7300   13.4410    9.7392 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0679   13.7651   11.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7437   11.8425    7.5540 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   22.3187   16.1922   13.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6383   17.1211   14.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9049   17.8778   14.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7662   17.7289   13.2603 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4561   16.8069   12.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1998   16.0418   12.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8591   17.2577   15.2127 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.2426   16.6769   11.2318 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.0576   18.5057   13.2519 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1576   17.6580   13.8370 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9121   16.8416   13.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9211   16.0639   13.5513 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1760   16.1026   14.9106 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4205   16.9198   15.7325 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4155   17.7013   15.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4435   15.1264   15.5845 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  1  0
  6  7  2  0
  3  8  2  0
  5  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 13 16  1  0
  2 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 17  2  0
 18 23  2  0
 21 24  2  0
 20 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 29 32  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 33  1  0
 38 39  2  0
 35 40  2  0
 37 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 42  1  0
 45 48  1  0
 34 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 49  2  0
 50 55  2  0
 53 56  2  0
 52 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  2  0
 63 58  1  0
 61 64  1  0
M  END
>  <MOL_ID>
molbank-2024-M1882-s002-mod

>  <DOI>
10.3390/M1882

$$$$

File : molbank-2024-M1881-s002.mol

 32 35  0  0  1  0  0  0  0  0  1 V2000
   20.6306  -12.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6306  -11.0549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6136  -10.4874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5965  -11.0549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5795  -10.4874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6136   -9.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5318   -8.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1811   -7.6057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0460   -7.6057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6953   -8.6852    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   24.5625  -11.0549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5625  -12.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5455  -12.7575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5284  -12.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5284  -11.0549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5455  -10.4874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5795   -9.3524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6476  -10.4874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6646  -11.0549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6817  -10.4874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6817   -9.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6987   -8.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7157   -9.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7157  -10.4874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6987  -11.0549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6646  -12.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6817  -12.7575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6817  -13.8925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6646  -14.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6476  -13.8925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6476  -12.7575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6306  -13.3250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
  3  6  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
  5 11  1  0  0  0  0
  5 17  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 20 25  2  0  0  0  0
 19 20  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 26 31  2  0  0  0  0
 19 26  1  0  0  0  0
 18 19  2  0  0  0  0
  2 18  1  0  0  0  0
 32  1  3  0  0  0  0
M  END
>  <MOL_ID>
molbank-2024-M1881-s002

>  <DOI>
10.3390/M1881

$$$$

File : molbank-2024-M1881-s002-mod.mol

 32 35  0  0  1  0  0  0  0  0  1 V2000
    1.9681    0.5400   -0.8094 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5679    0.7115   -0.3890 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5169    1.5693    0.8769 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3035    0.8789    1.9929 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3572    1.7789    3.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9167    1.7448    1.3073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5464    2.9148    1.4251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8660    2.8283    1.8343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3051    1.5887    2.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0130    0.4388    1.7384 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0624    1.3392    4.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1144    2.1715    5.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7772    1.7524    6.6720 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3895    0.5115    6.7013 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3425   -0.3179    5.5943 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6791    0.0846    4.4545 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8193    2.8652    3.1714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1853    1.3725   -1.4576 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1276    0.7282   -2.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9893    1.4385   -3.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9109    2.8257   -3.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7163    3.4817   -4.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6000    2.7663   -4.8771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6820    1.3902   -4.7604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8784    0.7223   -3.8592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3373   -0.7150   -1.8251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6217   -1.2042   -1.5872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8107   -2.5495   -1.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7295   -3.4127   -1.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4532   -2.9335   -1.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2520   -1.5911   -1.8231 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0488    0.4077   -1.1338 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
  3  6  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
  5 11  1  0  0  0  0
  5 17  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 20 25  2  0  0  0  0
 19 20  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 26 31  2  0  0  0  0
 19 26  1  0  0  0  0
 18 19  2  0  0  0  0
  2 18  1  0  0  0  0
 32  1  3  0  0  0  0
M  END
>  <MOL_ID>
molbank-2024-M1881-s002-mod

>  <DOI>
10.3390/M1881

$$$$

File : molbank-2024-M1880-s005.mol

 29 31  0  0  0  0  0  0  0  0999 V2000
   14.0708   -7.0097    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   16.2375   -7.0097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1542   -6.3847    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.1958   -8.0931    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.3625   -8.0931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2792   -7.4681    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.1958   -5.9264    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.3625   -5.9264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2792   -5.3014    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.0292   -7.4681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6958   -8.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0708   -8.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7792   -7.4681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0708   -6.9264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6958   -6.9264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5708   -5.8431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1958   -5.8431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5292   -6.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1958   -6.9264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5708   -6.9264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2792   -6.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6542   -6.3847    0.0000 N   0  4  0  0  0  0  0  0  0  0  0  0
   12.0292   -6.3847    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   11.6958   -5.8431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0708   -5.8431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7792   -5.3014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0708   -4.7597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6958   -4.7597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0292   -5.3014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  3  2  2  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  9  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10 15  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 18  3  1  0  0  0  0
 20  6  1  0  0  0  0
 16  9  1  0  0  0  0
 23 15  1  0  0  0  0
 16 21  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 24 29  1  0  0  0  0
 25 24  2  0  0  0  0
 26 25  1  0  0  0  0
 27 26  2  0  0  0  0
 28 27  1  0  0  0  0
 29 28  2  0  0  0  0
G    3 18
NO2
G    6 20
NO2
G    9 16
NO2
M  CHG  6   1  -1   3   1   4  -1   6   1   7  -1   9   1
M  RAD  1  22   2
M  STY  3   1 SUP   2 SUP   3 SUP
M  SLB  3   1   1   2   2   3   3
M  SAL   1  3   3   2   1
M  SBL   1  1  13
M  SMT   1 NO2
M  SBV   1  13   -0.6250    0.0000
M  SAL   2  3   6   5   4
M  SBL   2  1  14
M  SMT   2 NO2
M  SBV   2  14    0.2917    0.5417
M  SAL   3  3   9   8   7
M  SBL   3  1  15
M  SMT   3 NO2
M  SBV   3  15    0.2917   -0.5417
M  END
>  <MOL_ID>
molbank-2024-M1880-s005

>  <DOI>
10.3390/M1880

$$$$

File : molbank-2024-M1880-s005-mod.mol

 29 31  0  0  0  0  0  0  0  0999 V2000
    1.0767   -5.6930    4.3786 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.7613   -4.1174    5.7456 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8844   -4.5107    4.5994 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0276    0.4986    4.0839 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.3430    0.9341    2.0440 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2792    0.1251    2.9522 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2041   -4.7717   -0.4878 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.9419   -2.8020   -1.1963 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0115   -3.5891   -0.2693 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.6299    1.6233   -1.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6472    2.7221   -1.8806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5356    3.2186   -2.3971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7394    2.6172   -2.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7636    1.5152   -1.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5777    1.0170   -0.7214 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8620   -3.1083    1.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9403   -4.0001    2.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8003   -3.5519    3.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5815   -2.2100    3.7273 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5073   -1.3120    2.6807 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6423   -1.7597    1.3727 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5630   -0.8549    0.3115 N   0  4  0  0  0  0  0  0  0  0  0  0
   -0.5989   -0.0947    0.1245 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7788   -0.4484    0.7838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4709    0.4984    1.5285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6394    0.1466    2.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1154   -1.1490    2.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4262   -2.0953    1.3538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2596   -1.7492    0.7009 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  3  2  2  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  9  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10 15  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 18  3  1  0  0  0  0
 20  6  1  0  0  0  0
 16  9  1  0  0  0  0
 23 15  1  0  0  0  0
 16 21  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 24 29  1  0  0  0  0
 25 24  2  0  0  0  0
 26 25  1  0  0  0  0
 27 26  2  0  0  0  0
 28 27  1  0  0  0  0
 29 28  2  0  0  0  0
G    3 18
NO2
G    6 20
NO2
G    9 16
NO2
M  CHG  6   1  -1   3   1   4  -1   6   1   7  -1   9   1
M  RAD  1  22   2
M  STY  3   1 SUP   2 SUP   3 SUP
M  SLB  3   1   1   2   2   3   3
M  SAL   1  3   3   2   1
M  SBL   1  1  13
M  SMT   1 NO2
M  SBV   1  13   -0.6250    0.0000
M  SAL   2  3   6   5   4
M  SBL   2  1  14
M  SMT   2 NO2
M  SBV   2  14    0.2917    0.5417
M  SAL   3  3   9   8   7
M  SBL   3  1  15
M  SMT   3 NO2
M  SBV   3  15    0.2917   -0.5417
M  END
>  <MOL_ID>
molbank-2024-M1880-s005-mod

>  <DOI>
10.3390/M1880

$$$$

File : molbank-2024-M1880-s004.mol

 30 32  0  0  0  0  0  0  0  0999 V2000
   14.0708   -7.0097    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   16.2375   -7.0097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1542   -6.3847    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.1958   -8.0931    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.3625   -8.0931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2792   -7.4681    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.1958   -5.9264    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.3625   -5.9264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2792   -5.3014    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.0292   -7.4681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6958   -8.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0708   -8.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7792   -7.4681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0708   -6.9264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6958   -6.9264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5708   -5.8431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1958   -5.8431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5292   -6.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1958   -6.9264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5708   -6.9264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2792   -6.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6542   -6.3847    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   12.0292   -6.3847    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   10.7792   -4.2181    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   11.6958   -5.8431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0708   -5.8431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7792   -5.3014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0708   -4.7597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6958   -4.7597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0292   -5.3014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  3  2  2  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  9  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10 15  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 18  3  1  0  0  0  0
 20  6  1  0  0  0  0
 16  9  1  0  0  0  0
 23 15  1  0  0  0  0
 16 21  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 25 23  1  0  0  0  0
 28 24  1  0  0  0  0
 25 30  1  0  0  0  0
 26 25  2  0  0  0  0
 27 26  1  0  0  0  0
 28 27  2  0  0  0  0
 29 28  1  0  0  0  0
 30 29  2  0  0  0  0
G    3 18
NO2
G    6 20
NO2
G    9 16
NO2
M  CHG  6   1  -1   3   1   4  -1   6   1   7  -1   9   1
M  STY  3   1 SUP   2 SUP   3 SUP
M  SLB  3   1   1   2   2   3   3
M  SAL   1  3   3   2   1
M  SBL   1  1  13
M  SMT   1 NO2
M  SBV   1  13   -0.6250    0.0000
M  SAL   2  3   6   5   4
M  SBL   2  1  14
M  SMT   2 NO2
M  SBV   2  14    0.2917    0.5417
M  SAL   3  3   9   8   7
M  SBL   3  1  15
M  SMT   3 NO2
M  SBV   3  15    0.2917   -0.5417
M  END
>  <MOL_ID>
molbank-2024-M1880-s004

>  <DOI>
10.3390/M1880

$$$$

File : molbank-2024-M1880-s004-mod.mol

 30 32  0  0  0  0  0  0  0  0999 V2000
    0.3213    5.7363   -6.8225 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.6119    5.0493   -6.3311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5153    5.4507   -5.9847 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.9281    4.5339   -1.5783 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.6571    5.2543   -0.0564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8743    5.0394   -1.2355 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.4774    7.0461   -3.2304 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.9739    6.6925   -1.2125 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6771    6.6684   -2.3935 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.0124    8.8117   -1.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6756    9.8671   -1.7823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0129   10.0882   -1.5078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6904    9.2543   -0.6373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0346    8.1942   -0.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6900    7.9720   -0.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3438    6.1799   -2.8118 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0460    6.0471   -4.1538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1995    5.5913   -4.5454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1507    5.2670   -3.5955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8576    5.3925   -2.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3907    5.8551   -1.8549 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6887    5.9878   -0.4968 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0223    6.9031    0.2902 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2010    6.2265    6.3056 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0635    6.7470    1.6784 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    7.8606    2.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0391    7.7032    3.8776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1457    6.4378    4.4272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2063    5.3264    3.6053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1710    5.4779    2.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  3  2  2  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  9  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10 15  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 18  3  1  0  0  0  0
 20  6  1  0  0  0  0
 16  9  1  0  0  0  0
 23 15  1  0  0  0  0
 16 21  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 25 23  1  0  0  0  0
 28 24  1  0  0  0  0
 25 30  1  0  0  0  0
 26 25  2  0  0  0  0
 27 26  1  0  0  0  0
 28 27  2  0  0  0  0
 29 28  1  0  0  0  0
 30 29  2  0  0  0  0
G    3 18
NO2
G    6 20
NO2
G    9 16
NO2
M  CHG  6   1  -1   3   1   4  -1   6   1   7  -1   9   1
M  STY  3   1 SUP   2 SUP   3 SUP
M  SLB  3   1   1   2   2   3   3
M  SAL   1  3   3   2   1
M  SBL   1  1  13
M  SMT   1 NO2
M  SBV   1  13   -0.6250    0.0000
M  SAL   2  3   6   5   4
M  SBL   2  1  14
M  SMT   2 NO2
M  SBV   2  14    0.2917    0.5417
M  SAL   3  3   9   8   7
M  SBL   3  1  15
M  SMT   3 NO2
M  SBV   3  15    0.2917   -0.5417
M  END
>  <MOL_ID>
molbank-2024-M1880-s004-mod

>  <DOI>
10.3390/M1880

$$$$

File : molbank-2024-M1880-s003.mol

 30 32  0  0  0  0  0  0  0  0999 V2000
   14.0708   -7.0097    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   16.2375   -7.0097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1542   -6.3847    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.1958   -8.0931    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.3625   -8.0931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2792   -7.4681    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.1958   -5.9264    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.3625   -5.9264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2792   -5.3014    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.0292   -7.4681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6958   -8.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0708   -8.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7792   -7.4681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0708   -6.9264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6958   -6.9264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5708   -5.8431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1958   -5.8431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5292   -6.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1958   -6.9264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5708   -6.9264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2792   -6.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6542   -6.3847    0.0000 N   0  4  0  0  0  0  0  0  0  0  0  0
   12.0292   -6.3847    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   10.7792   -4.2181    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   11.6958   -5.8431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0708   -5.8431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7792   -5.3014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0708   -4.7597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6958   -4.7597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0292   -5.3014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  3  2  2  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  9  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10 15  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 18  3  1  0  0  0  0
 20  6  1  0  0  0  0
 16  9  1  0  0  0  0
 23 15  1  0  0  0  0
 16 21  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 25 23  1  0  0  0  0
 28 24  1  0  0  0  0
 25 30  1  0  0  0  0
 26 25  2  0  0  0  0
 27 26  1  0  0  0  0
 28 27  2  0  0  0  0
 29 28  1  0  0  0  0
 30 29  2  0  0  0  0
G    3 18
NO2
G    6 20
NO2
G    9 16
NO2
M  CHG  6   1  -1   3   1   4  -1   6   1   7  -1   9   1
M  RAD  1  22   2
M  STY  3   1 SUP   2 SUP   3 SUP
M  SLB  3   1   1   2   2   3   3
M  SAL   1  3   3   2   1
M  SBL   1  1  13
M  SMT   1 NO2
M  SBV   1  13   -0.6250    0.0000
M  SAL   2  3   6   5   4
M  SBL   2  1  14
M  SMT   2 NO2
M  SBV   2  14    0.2917    0.5417
M  SAL   3  3   9   8   7
M  SBL   3  1  15
M  SMT   3 NO2
M  SBV   3  15    0.2917   -0.5417
M  END
>  <MOL_ID>
molbank-2024-M1880-s003

>  <DOI>
10.3390/M1880

$$$$

File : molbank-2024-M1880-s003-mod.mol

 30 32  0  0  0  0  0  0  0  0999 V2000
    4.0853    6.0312   -1.2866 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.4925    6.2812    0.7226 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5228    5.6086   -0.2924 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.3411    2.3656    3.1050 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.0240    1.3166    1.8858 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9415    2.0505    1.9985 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.9105    1.8817   -3.7254 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.8169    0.3609   -2.7551 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3478    1.4568   -2.7323 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.1935   -0.1982    2.8872 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2866   -0.0471    3.7175 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5529    0.0885    3.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7292    0.0738    1.8068 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6410   -0.0818    0.9708 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3669   -0.2135    1.5089 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3091    2.2724   -1.4976 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9112    3.5150   -1.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8759    4.2774   -0.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2380    3.7988    0.8121 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6293    2.5593    0.7905 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6675    1.7886   -0.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0570    0.5326   -0.3884 N   0  4  0  0  0  0  0  0  0  0  0  0
    1.2634   -0.3666    0.6660 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6279   -4.9184    1.5685 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.3652   -1.4169    0.8746 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7022   -2.4623    1.7251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1891   -3.4965    1.9326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4129   -3.4970    1.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7492   -2.4597    0.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8640   -1.4204    0.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  3  2  2  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  9  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10 15  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 18  3  1  0  0  0  0
 20  6  1  0  0  0  0
 16  9  1  0  0  0  0
 23 15  1  0  0  0  0
 16 21  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 25 23  1  0  0  0  0
 28 24  1  0  0  0  0
 25 30  1  0  0  0  0
 26 25  2  0  0  0  0
 27 26  1  0  0  0  0
 28 27  2  0  0  0  0
 29 28  1  0  0  0  0
 30 29  2  0  0  0  0
G    3 18
NO2
G    6 20
NO2
G    9 16
NO2
M  CHG  6   1  -1   3   1   4  -1   6   1   7  -1   9   1
M  RAD  1  22   2
M  STY  3   1 SUP   2 SUP   3 SUP
M  SLB  3   1   1   2   2   3   3
M  SAL   1  3   3   2   1
M  SBL   1  1  13
M  SMT   1 NO2
M  SBV   1  13   -0.6250    0.0000
M  SAL   2  3   6   5   4
M  SBL   2  1  14
M  SMT   2 NO2
M  SBV   2  14    0.2917    0.5417
M  SAL   3  3   9   8   7
M  SBL   3  1  15
M  SMT   3 NO2
M  SBV   3  15    0.2917   -0.5417
M  END
>  <MOL_ID>
molbank-2024-M1880-s003-mod

>  <DOI>
10.3390/M1880

$$$$

File : molbank-2024-M1880-s002.mol

 29 31  0  0  0  0  0  0  0  0999 V2000
   14.2073   -6.0535    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   16.3739   -6.0535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2906   -5.4285    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.3739   -7.1369    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.4989   -7.1369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4156   -6.5119    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.9156   -7.6369    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   12.1656   -6.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8323   -7.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2073   -7.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9156   -6.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2073   -5.9702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4156   -4.3452    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   11.8323   -5.9702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7073   -4.8869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3323   -4.8869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6656   -5.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3323   -5.9702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7073   -5.9702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4156   -5.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7906   -5.4285    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   12.1656   -5.4285    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   10.9156   -3.2619    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   11.8323   -4.8869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2073   -4.8869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9156   -4.3452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2073   -3.8035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8323   -3.8035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1656   -4.3452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  3  2  2  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
 10  7  1  0  0  0  0
  8 14  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 14 12  2  0  0  0  0
 17  3  1  0  0  0  0
 19  6  1  0  0  0  0
 15 13  1  0  0  0  0
 22 14  1  0  0  0  0
 15 20  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 24 22  1  0  0  0  0
 27 23  1  0  0  0  0
 24 29  1  0  0  0  0
 25 24  2  0  0  0  0
 26 25  1  0  0  0  0
 27 26  2  0  0  0  0
 28 27  1  0  0  0  0
 29 28  2  0  0  0  0
G    3 17
NO2
G    6 19
NO2
M  CHG  4   1  -1   3   1   4  -1   6   1
M  STY  2   1 SUP   2 SUP
M  SLB  2   1   1   2   2
M  SAL   1  3   3   2   1
M  SBL   1  1  12
M  SMT   1 NO2
M  SBV   1  12   -0.6250    0.0000
M  SAL   2  3   6   5   4
M  SBL   2  1  13
M  SMT   2 NO2
M  SBV   2  13    0.2917    0.5417
M  END
>  <MOL_ID>
molbank-2024-M1880-s002

>  <DOI>
10.3390/M1880

$$$$

File : molbank-2024-M1880-s002-mod.mol

 29 31  0  0  0  0  0  0  0  0999 V2000
   -3.3474    3.3858   -0.6941 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.3268    1.2814   -0.8406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7336    2.3338   -0.6854 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.6502   -0.2088   -0.7761 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.0409   -1.1342    0.2260 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5399   -0.1447   -0.2794 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.9485    6.2980    4.7517 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.3810    4.2982    2.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9217    4.9326    3.2925 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2115    5.4310    3.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9632    5.2959    2.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4298    4.6578    0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921    5.1697    0.1171 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.1333    4.1610    1.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7740    3.5342   -0.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5949    3.5303   -0.3100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2668    2.3343   -0.4861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5718    1.1392   -0.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7971    1.1355   -0.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4755    2.3341   -0.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8599    2.3339    0.0757 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5889    3.5195   -0.0842 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3797    5.8653   -5.6111 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.7717    4.0607   -1.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3089    5.3336   -1.5052 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4933    5.8636   -2.7670 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1334    5.1325   -3.8853 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5933    3.8665   -3.7434 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4114    3.3291   -2.4843 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  3  2  2  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
 10  7  1  0  0  0  0
  8 14  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 14 12  2  0  0  0  0
 17  3  1  0  0  0  0
 19  6  1  0  0  0  0
 15 13  1  0  0  0  0
 22 14  1  0  0  0  0
 15 20  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 24 22  1  0  0  0  0
 27 23  1  0  0  0  0
 24 29  1  0  0  0  0
 25 24  2  0  0  0  0
 26 25  1  0  0  0  0
 27 26  2  0  0  0  0
 28 27  1  0  0  0  0
 29 28  2  0  0  0  0
G    3 17
NO2
G    6 19
NO2
M  CHG  4   1  -1   3   1   4  -1   6   1
M  STY  2   1 SUP   2 SUP
M  SLB  2   1   1   2   2
M  SAL   1  3   3   2   1
M  SBL   1  1  12
M  SMT   1 NO2
M  SBV   1  12   -0.6250    0.0000
M  SAL   2  3   6   5   4
M  SBL   2  1  13
M  SMT   2 NO2
M  SBV   2  13    0.2917    0.5417
M  END
>  <MOL_ID>
molbank-2024-M1880-s002-mod

>  <DOI>
10.3390/M1880

$$$$

File : molbank-2024-M1879-s004.mol

 29 31  0  0  0  0  0  0  0  0999 V2000
   -1.3513    3.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3513    2.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6758    1.9505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0003    2.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0003    3.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6758    3.5105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6752    1.9505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6752    1.1705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0003    0.7805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0003    0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6752   -0.3895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3507    0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3507    0.7805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6752   -1.1697    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1050   -1.1697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4554   -1.1697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6752   -1.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3509   -2.3401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3509   -3.1204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0266   -3.5105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7024   -3.1204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7024   -2.3401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0266   -1.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6758    1.1705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3513    0.7805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0268    1.9505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7024    2.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0268    3.5105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7024    3.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  8  1  0
 11 14  1  0
 14 15  2  0
 14 16  2  0
 14 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
  3 24  1  0
 24 25  1  0
  2 26  1  0
 26 27  1  0
  1 28  1  0
 28 29  1  0
M  END
>  <MOL_ID>
molbank-2024-M1879-s004

>  <DOI>
10.3390/M1879

$$$$

File : molbank-2024-M1879-s004-mod.mol

 29 31  0  0  0  0  0  0  0  0999 V2000
   -0.1356    1.2113    2.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7393    1.6033    3.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2016    1.1963    4.7890 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9341    0.4014    4.8110 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5317    0.0135    3.6262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9971    0.4118    2.4155 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5182   -0.0401    6.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7528   -1.1825    6.6450 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4282   -1.7896    7.7996 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5167   -2.8549    8.4183 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1187   -3.7992    7.3632 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4407   -3.2546    6.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5085   -2.1736    5.5887 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2952   -5.4323    7.5734 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4200   -5.9440    6.2537 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3578   -5.5523    8.5093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2713   -5.9648    8.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2325   -7.4517    8.5593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7610   -7.9442    9.7618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7258   -9.3081    9.9840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1622  -10.1796    9.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6337   -9.6871    7.8012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6738   -8.3230    7.5810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7885    1.5776    5.9551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4266    2.8586    6.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8538    2.3840    3.5478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1106    1.7165    3.4183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6582    1.6066    1.1932 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0145    1.1662    0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  8  1  0
 11 14  1  0
 14 15  2  0
 14 16  2  0
 14 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
  3 24  1  0
 24 25  1  0
  2 26  1  0
 26 27  1  0
  1 28  1  0
 28 29  1  0
M  END
>  <MOL_ID>
molbank-2024-M1879-s004-mod

>  <DOI>
10.3390/M1879

$$$$

File : molbank-2024-M1879-s003.mol

 28 30  0  0  0  0  0  0  0  0999 V2000
   -0.7283    3.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7283    2.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0528    1.9505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6227    2.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6227    3.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0528    3.5105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2982    1.9505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2982    1.1705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6227    0.7805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6227    0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2982   -0.3895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9737    0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9737    0.7805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2982   -1.1697    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5179   -1.1697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0784   -1.1697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2982   -1.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6224   -2.3401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6224   -3.1204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2982   -3.5105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9739   -3.1204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9739   -2.3401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0528    1.1705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7283    0.7805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4038    1.9505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0793    2.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4038    3.5105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0793    3.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  8  1  0
 11 14  1  0
 14 15  2  0
 14 16  2  0
 14 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
  3 23  1  0
 23 24  1  0
  2 25  1  0
 25 26  1  0
  1 27  1  0
 27 28  1  0
M  END
>  <MOL_ID>
molbank-2024-M1879-s003

>  <DOI>
10.3390/M1879

$$$$

File : molbank-2024-M1879-s003-mod.mol

 28 30  0  0  0  0  0  0  0  0999 V2000
    5.3866   -5.2237   -7.4295 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4720   -3.8753   -7.7544 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9033   -2.9605   -6.8010 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2464   -3.3962   -5.5303 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1654   -4.7393   -5.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7316   -5.6514   -6.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7142   -2.4052   -4.4957 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521   -1.7245   -3.9091 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9721   -0.5913   -3.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7357    0.1977   -2.6301 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.7320   -1.9889 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4353   -1.9649   -2.7065 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7184   -2.6659   -3.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1581   -0.4027   -0.4955 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0667    0.4858    0.1402 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7747   -1.6523    0.0619 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6701    0.5058   -0.7506 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4675   -0.1619   -0.8882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7000    0.5509   -1.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6650    1.9314   -1.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5374    2.5992   -1.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7051    1.8863   -0.8127 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9882   -1.6397   -7.1139 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1902   -1.1995   -7.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1347   -3.4517   -9.0030 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7703   -3.0850   -9.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9647   -6.1226   -8.3587 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9015   -7.4919   -7.9549 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  8  1  0
 11 14  1  0
 14 15  2  0
 14 16  2  0
 14 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
  3 23  1  0
 23 24  1  0
  2 25  1  0
 25 26  1  0
  1 27  1  0
 27 28  1  0
M  END
>  <MOL_ID>
molbank-2024-M1879-s003-mod

>  <DOI>
10.3390/M1879

$$$$

File : molbank-2024-M1879-s002.mol

 23 24  0  0  0  0  0  0  0  0999 V2000
   -0.7283    2.3403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7283    1.5602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0528    1.1702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6227    1.5602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6227    2.3403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0528    2.7303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2982    1.1702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2982    0.3902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6227    0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6227   -0.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2982   -1.1697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9737   -0.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9737    0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2982   -1.9500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5179   -1.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0784   -1.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2982   -2.7303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0528    0.3902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7283    0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4038    1.1702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0793    1.5602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4038    2.7303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0793    2.3403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  8  1  0
 11 14  1  0
 14 15  2  0
 14 16  2  0
 14 17  1  0
  3 18  1  0
 18 19  1  0
  2 20  1  0
 20 21  1  0
  1 22  1  0
 22 23  1  0
M  END
>  <MOL_ID>
molbank-2024-M1879-s002

>  <DOI>
10.3390/M1879

$$$$

File : molbank-2024-M1879-s002-mod.mol

 23 24  0  0  0  0  0  0  0  0999 V2000
    7.0747    0.9589   -1.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5938   -0.1709   -0.5643 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2778   -0.5735   -0.7597 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4504    0.1531   -1.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9343    1.2733   -2.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2406    1.6801   -2.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0234   -0.2824   -1.8147 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2014    0.1639   -0.6820 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8630   -0.4396   -0.7328 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1024   -0.0962    0.5524 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1200    1.3637    0.7299 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4144    2.0581    0.6558 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1234    1.6300   -0.6335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2812    2.2041    0.9993 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0052    3.5106    0.5133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2916    1.4001    0.4061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4591    2.2208    2.8044 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8023   -1.6782   -0.1249 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0417   -2.9400   -0.7516 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4093   -0.8817    0.2615 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4346   -0.4962    1.6373 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3614    1.3570   -1.0267 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7875    2.5273   -1.7274 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  8  1  0
 11 14  1  0
 14 15  2  0
 14 16  2  0
 14 17  1  0
  3 18  1  0
 18 19  1  0
  2 20  1  0
 20 21  1  0
  1 22  1  0
 22 23  1  0
M  END
>  <MOL_ID>
molbank-2024-M1879-s002-mod

>  <DOI>
10.3390/M1879

$$$$

File : molbank-2024-M1878-s002.mol

 11 12  0  0  0  0  0  0  0  0999 V2000
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7141   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7141    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
 10 11  2  0
M  END
>  <MOL_ID>
molbank-2024-M1878-s002

>  <DOI>
10.3390/M1878

$$$$

File : molbank-2024-M1878-s002-mod.mol

 11 12  0  0  0  0  0  0  0  0999 V2000
   -0.0167    1.3808    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2013   -0.6919   -0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3944    0.0077   -0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3769    1.4120   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1651    2.0946    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5915   -0.6278   -0.0370 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6610    0.0097   -0.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7779    1.4145   -0.3430 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6711    2.1241   -0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7397    3.3071    0.2514 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
 10 11  2  0
M  END
>  <MOL_ID>
molbank-2024-M1878-s002-mod

>  <DOI>
10.3390/M1878

$$$$

File : molbank-2024-M1877-s005.mol

 28 31  0  0  0  0  0  0  0  0999 V2000
    0.3572    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0715   -2.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0714   -2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3576   -2.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575   -2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5007    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5007   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    3.3000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  6  7  2  0
  7  8  1  0
  8  4  1  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  2 13  2  0
  3 14  1  0
 14 15  1  0
 14 16  2  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 15  1  0
  5 21  1  0
  1 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 25 28  1  0
M  END
>  <MOL_ID>
molbank-2024-M1877-s005

>  <DOI>
10.3390/M1877

$$$$

File : molbank-2024-M1877-s005-mod.mol

 28 31  0  0  0  0  0  0  0  0999 V2000
   -3.1029    6.7238   -0.4911 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2359    5.7453   -0.8184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9731    6.0776   -1.4961 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0479    6.7017   -0.8097 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2129    7.0145   -1.3922 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7875    6.0650    1.8946 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4671    5.9602    1.4991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1517    7.0372    0.6459 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3552    5.0771    2.6772 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6022    3.9847    3.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2831    3.8774    2.6657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2858    4.8676    1.8867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4975    4.5871   -0.5535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7798    5.7538   -2.9185 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5167    6.1150   -3.5214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6526    5.2068   -3.5696 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7901    5.8430   -4.8616 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0119    6.1948   -5.3919 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9662    6.8161   -4.5992 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7099    7.0904   -3.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4818    6.7442   -2.7165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2402    6.4259    0.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7366    7.3560    1.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8596    7.0596    1.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4902    5.8371    1.7670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9980    4.9088    0.8665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8781    5.2020    0.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9017    5.4677    2.7078 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  6  7  2  0
  7  8  1  0
  8  4  1  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  2 13  2  0
  3 14  1  0
 14 15  1  0
 14 16  2  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 15  1  0
  5 21  1  0
  1 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 25 28  1  0
M  END
>  <MOL_ID>
molbank-2024-M1877-s005-mod

>  <DOI>
10.3390/M1877

$$$$

File : molbank-2024-M1877-s004.mol

 29 32  0  0  0  0  0  0  0  0999 V2000
    0.3572    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0715   -2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0714   -3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3576   -3.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575   -2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5007    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5007   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  6  7  2  0
  7  8  1  0
  8  4  1  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  2 13  2  0
  3 14  1  0
 14 15  1  0
 14 16  2  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 15  1  0
  5 21  1  0
  1 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 25 28  1  0
 28 29  1  0
M  END
>  <MOL_ID>
molbank-2024-M1877-s004

>  <DOI>
10.3390/M1877

$$$$

File : molbank-2024-M1877-s004-mod.mol

 29 32  0  0  0  0  0  0  0  0999 V2000
   -3.1029    6.7238   -0.4911 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2357    5.7453   -0.8181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9731    6.0777   -1.4960 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0483    6.7012   -0.8096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2133    7.0140   -1.3924 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7899    6.0650    1.8935 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4694    5.9592    1.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1508    7.0360    0.6462 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3588    5.0773    2.6755 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6069    3.9841    3.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2877    3.8759    2.6647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2824    4.8658    1.8863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4971    4.5872   -0.5528 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7802    5.7545   -2.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5162    6.1157   -3.5217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6534    5.2081   -3.5698 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7892    5.8443   -4.8621 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0109    6.1960   -5.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9658    6.8162   -4.5998 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7098    7.0904   -3.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4817    6.7443   -2.7168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2414    6.4256    0.2682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7369    7.3562    1.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8597    7.0616    1.9199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4928    5.8367    1.7683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9986    4.9067    0.8654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8784    5.2015    0.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5986    5.5475    2.5048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1997    4.2677    2.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  6  7  2  0
  7  8  1  0
  8  4  1  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  2 13  2  0
  3 14  1  0
 14 15  1  0
 14 16  2  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 15  1  0
  5 21  1  0
  1 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 25 28  1  0
 28 29  1  0
M  END
>  <MOL_ID>
molbank-2024-M1877-s004-mod

>  <DOI>
10.3390/M1877

$$$$

File : molbank-2024-M1877-s003.mol

 27 30  0  0  0  0  0  0  0  0999 V2000
    0.7145    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4287   -2.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286   -2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7140   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004   -2.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002   -2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  6  7  2  0
  7  8  1  0
  8  4  1  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  2 13  2  0
  3 14  1  0
 14 15  1  0
 14 16  2  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 15  1  0
  5 21  1  0
  1 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
M  END
>  <MOL_ID>
molbank-2024-M1877-s003

>  <DOI>
10.3390/M1877

$$$$

File : molbank-2024-M1877-s003-mod.mol

 27 30  0  0  0  0  0  0  0  0999 V2000
   -1.3899   -1.6097    1.4918 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6046   -0.4331    0.8707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1859    0.8237    1.5106 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1496    1.1614    1.5856 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5681    2.2940    2.1657 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6009    1.5683   -0.5523 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5493    0.6873   -0.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1723    0.2218    1.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9469    1.9949   -1.8207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2410    1.5410   -2.9192 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1897    0.6597   -2.7492 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8470    0.2289   -1.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1446   -0.4103   -0.2191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1846    1.7412    2.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6826    2.9796    2.7057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3760    1.4882    2.0412 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5561    3.9076    3.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0523    5.0534    3.8472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6846    5.2857    3.8626 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1900    4.3779    3.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2967    3.2124    2.7204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6696   -2.8104    0.8314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8906   -3.9348    1.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1698   -5.1191    0.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2239   -5.1862   -0.4741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0014   -4.0685   -0.7158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7305   -2.8825   -0.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  6  7  2  0
  7  8  1  0
  8  4  1  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  2 13  2  0
  3 14  1  0
 14 15  1  0
 14 16  2  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 15  1  0
  5 21  1  0
  1 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
M  END
>  <MOL_ID>
molbank-2024-M1877-s003-mod

>  <DOI>
10.3390/M1877

$$$$

File : molbank-2024-M1877-s002.mol

 24 26  0  0  0  0  0  0  0  0999 V2000
    1.0722    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3577    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3577    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0722    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7867    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7867    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0722    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3577   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3577   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0722   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3567    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0712   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0712   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3567   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7857    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5002   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5002   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7857   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3567    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7867   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0722   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5002    0.4168    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.5002    1.2418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7857    0.0043    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  1  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14  9  1  0
 12 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 11 19  2  0
  7 20  2  0
 10 21  1  0
  6 22  1  0
 22 23  2  0
 22 24  1  0
M  CHG  2  22   1  24  -1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  22  23  24
M  SBL   1  1  24
M  SMT   1 NO2
M  SBV   1 24   -6.5153    4.1050
M  END
>  <MOL_ID>
molbank-2024-M1877-s002

>  <DOI>
10.3390/M1877

$$$$

File : molbank-2024-M1877-s002-mod.mol

 24 26  0  0  0  0  0  0  0  0999 V2000
    6.2540   -2.0659   -0.9767 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1692   -2.6364   -0.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2943   -4.0087   -0.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5153   -4.8188   -0.8286 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6063   -4.2595   -1.7096 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4668   -2.8893   -1.7839 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1145   -0.5957   -1.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9711    0.0681   -0.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8618    1.4419   -0.4430 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8158    2.1487   -1.0808 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9287   -0.7259    0.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6344   -0.0639    0.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5479    1.3264    0.5018 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7399    2.1870    0.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5091   -0.8337    0.8298 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3029   -0.2147    1.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2151    1.1659    1.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3283    1.9310    0.7564 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1232   -1.8867    0.5588 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9480    0.0635   -1.6487 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5857    3.1616   -0.3545 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4895   -2.2930   -2.7221 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.7366   -3.0113   -3.3552 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4381   -1.0840   -2.8610 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  1  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14  9  1  0
 12 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 11 19  2  0
  7 20  2  0
 10 21  1  0
  6 22  1  0
 22 23  2  0
 22 24  1  0
M  CHG  2  22   1  24  -1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  22  23  24
M  SBL   1  1  24
M  SMT   1 NO2
M  SBV   1 24   -6.5153    4.1050
M  END
>  <MOL_ID>
molbank-2024-M1877-s002-mod

>  <DOI>
10.3390/M1877

$$$$

File : molbank-2024-M1876-s002.mol

 46 52  0  0  0  0  0  0  0  0999 V2000
    1.3871    1.3787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7485    0.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7336    0.1027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0118   -0.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6951    0.1285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6802    0.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0416    1.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0565    2.1777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4703    1.3271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1772    0.9017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2486    0.0798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0523   -0.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4777    0.6006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6856   -0.5232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9263   -1.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7300   -1.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2931   -0.8954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9368    1.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2996    0.6720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7724   -0.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4232   -0.7515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8960   -1.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7179   -1.3562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0671   -0.6087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5943    0.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9434    0.8148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1114    0.9778    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2128    0.1561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0256   -0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4265    0.7230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8615    1.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6701   -0.4690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9401   -1.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7529   -1.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2956   -0.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2482    0.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7468    0.1635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4238   -0.5988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9224   -1.2596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7440   -1.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0671   -0.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5684    0.2649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8914    1.0272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5457   -2.1777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0032   -1.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5994   -2.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  1  6  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
  2  9  1  0
 13 18  1  0
 18 10  1  0
 13 19  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 25 26  1  0
 20 19  1  0
  1 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 27  1  0
 28 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 29  1  0
 30 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 37  1  0
 42 43  1  0
 22 44  1  0
  4 45  1  0
 39 46  1  0
M  END
>  <MOL_ID>
molbank-2024-M1876-s002

>  <DOI>
10.3390/M1876

$$$$

File : molbank-2024-M1876-s002-mod.mol

 46 52  0  0  0  0  0  0  0  0999 V2000
    3.9707    8.5918    0.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3202    5.2151   -1.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6248    5.5760   -2.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3563    6.9083   -2.6726 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7937    7.8836   -1.7955 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4944    7.5283   -0.6592 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7596    6.1917   -0.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4492    5.8397    0.7181 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6065    3.7623   -1.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6425    3.2541   -0.0156 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0281    1.9248    0.4576 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6552    1.2689    0.7719 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8783    1.6709   -0.4100 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597    1.8571    1.7232 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1112    0.3711    2.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8010   -0.3969    2.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9031   -0.2188    0.9393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2969    3.0855   -0.6249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5642    1.5829   -0.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3250    2.1117   -1.3351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8737    3.3787   -1.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5721    3.8645   -2.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7228    3.0838   -3.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1754    1.8160   -3.5615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4700    1.3284   -2.4712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9262    0.0837   -2.5137 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1204    8.5902    1.4943 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7451    9.3435    2.5816 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5170    9.9019    3.3520 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6746   10.3599    2.2374 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8259    9.2718    1.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5802    8.5586    3.5738 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1009    9.5544    4.6231 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9543   10.2891    5.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0340   10.9770    4.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2738   10.4969    2.6580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5940   10.7261    1.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3872    9.7047    0.9622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1837    9.9144   -0.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1884   11.1462   -0.7762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3971   12.1712   -0.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6012   11.9650    0.8228 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1740   12.9732    1.3016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1701    5.2470   -2.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5917    7.2986   -3.9112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0478    8.7981   -0.6762 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  1  6  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
  2  9  1  0
 13 18  1  0
 18 10  1  0
 13 19  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 25 26  1  0
 20 19  1  0
  1 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 27  1  0
 28 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 29  1  0
 30 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 37  1  0
 42 43  1  0
 22 44  1  0
  4 45  1  0
 39 46  1  0
M  END
>  <MOL_ID>
molbank-2024-M1876-s002-mod

>  <DOI>
10.3390/M1876

$$$$

File : molbank-2024-M1875-s002.mol

 43 45  0  0  0  0  0  0  0  0999 V2000
   -2.6856    2.3095   -2.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9927    2.1329   -2.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5135    0.9008   -2.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7215   -0.1322   -1.9749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4065    0.0271   -1.7342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8930    1.2683   -1.8241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6423   -1.0493   -1.3924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2909   -0.9803   -1.6046 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3674    0.1971   -1.6872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4232    1.4857   -1.5546 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7242    0.2512   -1.8628 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2605    1.3415   -1.9154 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3388   -2.1952   -1.7195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3747   -3.3035   -1.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6091   -3.6257   -0.2186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8229   -4.0733   -2.5909 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4923   -0.8787   -1.9809 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4838   -2.1470   -2.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8771   -0.7501   -2.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2260    2.1162   -0.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2344    3.3751   -0.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4075    3.9394    1.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1178    3.2484    2.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3463    1.9942    2.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5165    1.4374    0.9347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2612    3.3255   -2.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6337    2.9924   -2.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5876    0.7397   -2.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1611   -1.1415   -1.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0819    2.1678   -2.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4111   -4.9721   -2.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4678   -3.4365   -3.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0601   -4.4138   -3.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5876   -2.0937   -2.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2885   -2.7334   -1.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0549   -2.7126   -3.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0782   -0.1868   -3.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3154   -0.2087   -1.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4771    3.9619   -0.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7872    4.9721    1.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2584    3.7090    3.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5890    1.4212    3.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9014    0.4067    0.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  6  1  2  0
  1 26  1  0
  2  3  2  0
  2 27  1  0
  3  4  1  0
  3 28  1  0
  5  4  2  0
  4 29  1  0
  5  6  1  0
  7  5  1  0
 10  6  1  0
  8  7  1  0
  9  8  2  0
  8 13  1  0
 10  9  1  0
  9 11  1  0
 10 20  1  0
 10 30  1  0
 11 12  2  0
 11 17  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 31  1  0
 16 32  1  0
 16 33  1  0
 17 19  1  0
 18 19  1  0
 18 34  1  0
 18 35  1  0
 18 36  1  0
 19 37  1  0
 19 38  1  0
 20 21  1  0
 20 25  2  0
 21 22  2  0
 21 39  1  0
 22 23  1  0
 22 40  1  0
 23 24  2  0
 23 41  1  0
 24 25  1  0
 24 42  1  0
 25 43  1  0
M  END
>  <MOL_ID>
molbank-2024-M1875-s002

>  <DOI>
10.3390/M1875

$$$$

File : molbank-2024-M1875-s002-mod.mol

 43 45  0  0  0  0  0  0  0  0999 V2000
    3.5204    2.1283    0.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5238    3.4523   -0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3439    4.0622   -0.4108 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1615    3.3498   -0.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1544    2.0183    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3390    1.4101    0.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0161    1.3356    0.0094 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0895   -0.7149    0.3736 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3529   -0.0320    0.8179 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0385   -2.1204    0.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0210   -2.6853   -0.0146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1066   -0.6681   -0.3915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1667    0.0749   -0.7537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0998    1.2807   -0.7180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4386   -0.5962   -1.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1178   -2.8432    0.7124 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3088   -4.9084    1.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9954   -4.2659    0.6575 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4564   -0.0996    2.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5348   -0.7313    2.9106 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6298   -0.7929    4.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6466   -0.2230    5.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5682    0.4087    4.4844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4758    0.4749    3.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4431    1.6533    0.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4484    4.0104   -0.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3473    5.0965   -0.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2406    3.8278   -0.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2116   -0.5351    0.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3102   -1.6781   -1.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2558   -0.3066   -0.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6696   -0.2894   -2.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1153   -4.5874    0.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5313   -4.6020    2.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2155   -5.9936    1.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1889   -4.5869    1.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7730   -4.5723   -0.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3031   -1.1763    2.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4725   -1.2861    4.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7210   -0.2708    6.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8002    0.8543    5.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6355    0.9722    2.6451 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  6  1  2  0
  1 26  1  0
  2  3  2  0
  2 27  1  0
  3  4  1  0
  3 28  1  0
  5  4  2  0
  4 29  1  0
  5  6  1  0
  7  5  1  0
 10  6  1  0
  8  7  1  0
  9  8  2  0
  8 13  1  0
 10  9  1  0
  9 11  1  0
 10 20  1  0
 10 30  1  0
 11 12  2  0
 11 17  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 31  1  0
 16 32  1  0
 16 33  1  0
 17 19  1  0
 18 19  1  0
 18 34  1  0
 18 35  1  0
 18 36  1  0
 19 37  1  0
 19 38  1  0
 20 21  1  0
 20 25  2  0
 21 22  2  0
 21 39  1  0
 22 23  1  0
 22 40  1  0
 23 24  2  0
 23 41  1  0
 24 25  1  0
 24 42  1  0
 25 43  1  0
M  END
>  <MOL_ID>
molbank-2024-M1875-s002-mod

>  <DOI>
10.3390/M1875

$$$$

File : molbank-2024-M1874-s002.mol

 50 54  0  0  0  0  0  0  0  0999 V2000
   -2.8739   -4.0591   -0.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5214   -4.2487   -0.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6245   -3.1893   -0.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0450   -1.9361    0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4193   -1.7491    0.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3244   -2.8120    0.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1431   -0.9487    0.1974 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5873    0.2579    0.6128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9108    0.5382    0.8950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8400   -0.4832    0.7418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8405   -5.1882   -0.4627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6728   -3.3884   -0.6301 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3078    1.2401    0.7597 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6502    1.0373    0.9143 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2529    2.2634    1.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2015    3.1702    0.9437 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0044    2.5176    0.7732 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5839    2.6471    1.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8342    4.0222    1.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7989    4.9567    1.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4721    4.5433    1.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3292   -0.2661    0.9453 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6407   -2.8439    0.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9942   -3.0515   -0.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3796   -3.8036   -1.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4117   -4.3481   -2.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0582   -4.1405   -1.7398 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2663   -2.1134    1.2918 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3881   -1.6622    2.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1576   -5.2302   -0.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3938   -2.6581    0.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2191    1.5393    1.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9030   -0.2987    0.9567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8671   -4.8424   -0.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8181   -5.5311   -1.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5552   -6.0301    0.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3946    1.9068    1.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    4.3742    1.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0287    6.0301    1.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6591    5.2809    0.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5789   -1.0789    0.8225 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0702   -0.3176    0.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8525   -0.3885    1.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7576   -2.6221    0.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4470   -3.9673   -1.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7157   -4.9413   -2.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2948   -4.5699   -2.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0563   -1.0658    2.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9824   -2.5364    2.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0158   -1.0265    1.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  6  1  1  0
  1 11  1  0
  2  3  1  0
  2 30  1  0
  3  4  2  0
  3 12  1  0
  5  4  1  0
  4  7  1  0
  5  6  2  0
 10  5  1  0
  6 31  1  0
  8  7  2  0
  8  9  1  0
  8 13  1  0
  9 10  2  0
  9 32  1  0
 10 33  1  0
 11 34  1  0
 11 35  1  0
 11 36  1  0
 12 23  1  0
 12 27  2  0
 14 13  1  0
 13 17  2  0
 14 15  1  0
 14 22  1  0
 16 15  1  0
 18 15  2  0
 17 16  1  0
 16 21  2  0
 19 18  1  0
 18 37  1  0
 20 19  2  0
 19 38  1  0
 21 20  1  0
 20 39  1  0
 21 40  1  0
 22 41  1  0
 22 42  1  0
 22 43  1  0
 23 24  2  0
 23 28  1  0
 24 25  1  0
 24 44  1  0
 25 26  2  0
 25 45  1  0
 26 27  1  0
 26 46  1  0
 27 47  1  0
 28 29  1  0
 29 48  1  0
 29 49  1  0
 29 50  1  0
M  END
>  <MOL_ID>
molbank-2024-M1874-s002

>  <DOI>
10.3390/M1874

$$$$

File : molbank-2024-M1874-s002-mod.mol

 50 54  0  0  0  0  0  0  0  0999 V2000
    4.0044    7.5306    0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9734    6.5343   -0.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6143    5.1980   -0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2412    4.8469   -0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2685    5.8778    0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6770    7.2204    0.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8607    3.5705   -0.0015 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5832    3.2356    0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5709    4.2089    0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9023    5.5314    0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4279    8.9769    0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6547    4.1447   -0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2105    1.8039    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0957    0.7593   -0.0139 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3516   -0.4027   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0162    1.3444    0.0094 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6727   -1.7531   -0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6657   -2.6950   -0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6654   -2.3024   -0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0018   -0.9788    0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5574    0.8571   -0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7738    3.2907   -1.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7505    2.3086   -1.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6036    2.1730   -0.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4887    3.0155    1.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5242    4.0024    1.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9344    3.4243   -2.1935 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1154    2.5173   -3.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0186    6.8063   -0.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9389    8.0088    0.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4670    3.9106    0.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1376    6.2939    0.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5404    9.3205    1.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3789    9.0780   -0.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6707    9.5782   -0.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7067   -2.0646   -0.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9146   -3.7459   -0.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4434   -3.0514   -0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0410   -0.6849    0.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9098    0.8871   -1.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8656    1.7665    0.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9843   -0.0095    0.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8455    1.6478   -1.9892 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3633    1.4054   -0.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1589    2.9027    1.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4405    4.6609    1.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9815    1.4947   -2.9303 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3824    2.7325   -4.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1203    2.6330   -3.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  6  1  1  0
  1 11  1  0
  2  3  1  0
  2 30  1  0
  3  4  2  0
  3 12  1  0
  5  4  1  0
  4  7  1  0
  5  6  2  0
 10  5  1  0
  6 31  1  0
  8  7  2  0
  8  9  1  0
  8 13  1  0
  9 10  2  0
  9 32  1  0
 10 33  1  0
 11 34  1  0
 11 35  1  0
 11 36  1  0
 12 23  1  0
 12 27  2  0
 14 13  1  0
 13 17  2  0
 14 15  1  0
 14 22  1  0
 16 15  1  0
 18 15  2  0
 17 16  1  0
 16 21  2  0
 19 18  1  0
 18 37  1  0
 20 19  2  0
 19 38  1  0
 21 20  1  0
 20 39  1  0
 21 40  1  0
 22 41  1  0
 22 42  1  0
 22 43  1  0
 23 24  2  0
 23 28  1  0
 24 25  1  0
 24 44  1  0
 25 26  2  0
 25 45  1  0
 26 27  1  0
 26 46  1  0
 27 47  1  0
 28 29  1  0
 29 48  1  0
 29 49  1  0
 29 50  1  0
M  END
>  <MOL_ID>
molbank-2024-M1874-s002-mod

>  <DOI>
10.3390/M1874

$$$$

File : molbank-2024-M1873-s002.mol

 18 19  0  0  0  0  0  0  0  0999 V2000
   -2.1422    1.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1422    0.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4277   -0.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7132    0.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7132    1.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4277    1.4416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0012   -0.2084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7157    0.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7157    1.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0012    1.4416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4302    1.4416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4302    2.2637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1422    1.0305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4302   -0.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1422    0.2027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4302   -1.0305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1422   -2.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1422   -1.4416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  2  0
 11 13  1  0
  9 11  1  0
 17 18  1  0
 16 18  1  0
 14 15  2  0
 14 16  1  0
  8 14  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  5  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  11  12  13
M  SBL   1  1   3
M  SMT   1 COOH
M  SBV   1   3   -0.7145   -0.4125
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  5  14  15  16  17  18
M  SBL   2  1   8
M  SMT   2 COOEt
M  SBV   2   8   -0.7145    0.4125
M  END
>  <MOL_ID>
molbank-2024-M1873-s002

>  <DOI>
10.3390/M1873

$$$$

File : molbank-2024-M1873-s002-mod.mol

 18 19  0  0  0  0  0  0  0  0999 V2000
    7.5759    4.8665    0.9831 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4208    3.4977    1.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2025    2.9119    0.7840 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1383    3.6994    0.3830 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2949    5.0792    0.2813 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5141    5.6594    0.5818 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9366    3.1350    0.0919 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8554    3.9489   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0077    5.2916   -0.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2446    5.8485   -0.1134 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8182    6.1553   -0.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3547    6.6640    0.8051 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2439    6.3814   -1.3950 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5019    3.3676    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5286    4.0946    0.0329 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3431    2.0288   -0.0033 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0013   -0.0034   -0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0191    1.5264    0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  2  0
 11 13  1  0
  9 11  1  0
 17 18  1  0
 16 18  1  0
 14 15  2  0
 14 16  1  0
  8 14  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  5  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  11  12  13
M  SBL   1  1   3
M  SMT   1 COOH
M  SBV   1   3   -0.7145   -0.4125
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  5  14  15  16  17  18
M  SBL   2  1   8
M  SMT   2 COOEt
M  SBV   2   8   -0.7145    0.4125
M  END
>  <MOL_ID>
molbank-2024-M1873-s002-mod

>  <DOI>
10.3390/M1873

$$$$

File : molbank-2024-M1872-s014.mol

 41 46  0  0  0  0            999 V2000
    3.0035    0.6235   -0.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1419    1.3193   -0.2254 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3177    0.7018   -0.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5186    1.4311   -0.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7119    0.7906   -0.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7679   -0.5835    0.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6294   -1.3222    0.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3763   -0.6972    0.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2492   -1.4109    0.2102 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0796   -0.8153    0.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4327   -1.4365    0.1480 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7930    0.1765   -0.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5486    0.4758   -0.2107 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5028   -0.5399   -0.0676 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7769   -0.2406   -0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9051   -1.1955   -0.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0980   -0.4540    0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7585    0.9835    0.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3590    1.1163    0.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7825    2.3838    0.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5867    3.5030    0.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9661    3.3740    0.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5539    2.1267    0.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3213   -1.1230   -0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3534   -2.5007   -0.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1767   -3.2302   -0.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9562   -2.5867   -0.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7395    1.0442   -0.2491 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4921    2.4966   -0.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6294    1.3553   -0.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7278   -1.0687    0.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6879   -2.3863    0.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8330    1.3900   -0.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7078    2.4900    0.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1385    4.4849    0.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5860    4.2568    0.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6299    2.0359    0.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2435   -0.5627    0.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3032   -3.0148   -0.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2151   -4.3084   -0.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0421   -3.1602   -0.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 28  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  8  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 29  1  0  0  0  0
  5  6  2  0  0  0  0
  5 30  1  0  0  0  0
  6  7  1  0  0  0  0
  6 31  1  0  0  0  0
  7  8  2  0  0  0  0
  7 32  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 28  2  0  0  0  0
 13 14  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  2  0  0  0  0
 15 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 27  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 24  1  0  0  0  0
 18 23  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 34  1  0  0  0  0
 21 22  1  0  0  0  0
 21 35  1  0  0  0  0
 22 23  2  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
 24 25  2  0  0  0  0
 24 38  1  0  0  0  0
 25 26  1  0  0  0  0
 25 39  1  0  0  0  0
 26 27  2  0  0  0  0
 26 40  1  0  0  0  0
 27 41  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2024-M1872-s014

>  <DOI>
10.3390/M1872

$$$$

File : molbank-2024-M1872-s014-mod.mol

 41 46  0  0  0  0            999 V2000
   -3.5876    3.2416   -0.4184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4388    3.8949   -0.6169 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2745    3.2493   -0.5355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0641    3.9326   -0.7625 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1173    3.2639   -0.6773 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1517    1.9057   -0.3669 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0034    1.2113   -0.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2383    1.8662   -0.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3752    1.1957   -0.0121 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5341    1.8190   -0.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1887    1.2557    0.1223 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8023    2.8673   -0.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1376    3.2033   -0.2231 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1065    2.2294    0.0518 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3661    2.5708    0.1579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9039    3.9476    0.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3021    3.8607    0.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6838    2.4338    0.3666 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5186    1.6524    0.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6118    0.2627    0.3084 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8467   -0.3409    0.4287 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9962    0.4276    0.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9223    1.8048    0.4877 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0593    5.0305    0.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4361    6.2588    0.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0586    6.3425    0.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2919    5.1964    0.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8434    3.6952   -0.4565 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0739    4.9852   -1.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0422    3.7933   -0.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1026    1.3974   -0.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0453    0.1591    0.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4074    4.1143   -0.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7191   -0.3411    0.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9178   -1.4183    0.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9577   -0.0554    0.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8236    2.3957    0.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1335    4.9750    0.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0266    7.1624    0.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5825    7.3101    0.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2186    5.2674    0.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 28  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  8  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 29  1  0  0  0  0
  5  6  2  0  0  0  0
  5 30  1  0  0  0  0
  6  7  1  0  0  0  0
  6 31  1  0  0  0  0
  7  8  2  0  0  0  0
  7 32  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 28  2  0  0  0  0
 13 14  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  2  0  0  0  0
 15 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 27  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 24  1  0  0  0  0
 18 23  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 34  1  0  0  0  0
 21 22  1  0  0  0  0
 21 35  1  0  0  0  0
 22 23  2  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
 24 25  2  0  0  0  0
 24 38  1  0  0  0  0
 25 26  1  0  0  0  0
 25 39  1  0  0  0  0
 26 27  2  0  0  0  0
 26 40  1  0  0  0  0
 27 41  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2024-M1872-s014-mod

>  <DOI>
10.3390/M1872

$$$$

File : molbank-2024-M1872-s013.mol

 43 46  0  0  0  0            999 V2000
    5.8717   -0.8675    0.0377 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9453   -0.0813   -0.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5695   -0.5636    0.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1805   -1.8663    0.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1585   -3.0088    0.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8851   -2.0310    0.2936 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1421   -0.9655    0.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2367   -0.9618    0.2414 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9380    0.2457    0.1270 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2456    0.2391    0.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1113   -0.9498   -0.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4460   -0.5087   -0.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4599    0.9647   -0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1341    1.4195    0.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8775    2.7834    0.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9247    3.6815    0.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2320    3.2350    0.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5044    1.8884    0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4728   -1.4428   -0.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1749   -2.7866   -0.3514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8593   -3.2200   -0.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8292   -2.3115   -0.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1144    0.4282    0.0132 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1886    1.2365   -0.1851 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5573    1.6374   -0.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6337    3.1554   -0.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4280   -3.1683    1.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7010   -3.9138   -0.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0539   -2.7705   -0.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7206   -1.7951    0.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8606    3.1369    0.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7245    4.7384    0.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0440    3.9469    0.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5264    1.5497   -0.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5011   -1.1143   -0.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9733   -3.5067   -0.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6390   -4.2749   -0.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8057   -2.6549   -0.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0804    1.3502    0.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0238    1.1489   -1.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6777    3.4612   -0.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1106    3.4426   -1.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1672    3.6439    0.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 24  1  0  0  0  0
  3 23  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  2  0  0  0  0
 10 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 22  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 19  1  0  0  0  0
 13 18  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 31  1  0  0  0  0
 16 17  1  0  0  0  0
 16 32  1  0  0  0  0
 17 18  2  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 20  2  0  0  0  0
 19 35  1  0  0  0  0
 20 21  1  0  0  0  0
 20 36  1  0  0  0  0
 21 22  2  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 39  1  0  0  0  0
 25 40  1  0  0  0  0
 26 41  1  0  0  0  0
 26 42  1  0  0  0  0
 26 43  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2024-M1872-s013

>  <DOI>
10.3390/M1872

$$$$

File : molbank-2024-M1872-s013-mod.mol

 43 46  0  0  0  0            999 V2000
   -1.1725    1.9965   -0.1641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1181    1.4126    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0583   -0.0409   -0.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1068   -0.8666   -0.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5063   -0.3615   -0.6804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7860   -2.1323   -0.5049 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4577   -2.4457   -0.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9626   -3.7292   -0.3050 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3208   -3.9534   -0.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7774   -5.1778    0.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9714   -6.4167    0.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8569   -7.5043    0.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2396   -6.9848    0.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1958   -5.5814    0.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3805   -4.8486    0.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5910   -5.5025    0.2766 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6361   -6.8856    0.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4732   -7.6270    0.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3467   -8.8016    0.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9847   -9.0089    0.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1138   -7.9361    0.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5989   -6.6451   -0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3779   -1.0439    0.0536 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9973    2.1079    0.3072 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8658    3.5259    0.4260 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2247    4.1368    0.7738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6347   -0.1356   -1.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2243   -1.1254   -0.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6721    0.5419   -0.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3773   -4.4765   -0.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3512   -3.7704    0.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5086   -4.9334    0.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5893   -7.3871    0.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5180   -8.7045    0.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0179   -9.6439    0.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5940  -10.0154    0.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9505   -8.1116   -0.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0844   -5.8127   -0.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5131    3.9385   -0.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1499    3.7596    1.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1243    5.2184    0.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5774    3.7241    1.7190 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9405    3.9031   -0.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 24  1  0  0  0  0
  3 23  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  2  0  0  0  0
 10 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 22  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 19  1  0  0  0  0
 13 18  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 31  1  0  0  0  0
 16 17  1  0  0  0  0
 16 32  1  0  0  0  0
 17 18  2  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 20  2  0  0  0  0
 19 35  1  0  0  0  0
 20 21  1  0  0  0  0
 20 36  1  0  0  0  0
 21 22  2  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 39  1  0  0  0  0
 25 40  1  0  0  0  0
 26 41  1  0  0  0  0
 26 42  1  0  0  0  0
 26 43  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2024-M1872-s013-mod

>  <DOI>
10.3390/M1872

$$$$

File : molbank-2024-M1872-s012.mol

 39 42  0  0  0  0            999 V2000
   -6.2833   -1.4469   -0.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6707   -0.0852    0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2702    0.0665   -0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5805    1.2424    0.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2605    2.5678    0.3928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2833    1.1089    0.1065 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8131   -0.0892   -0.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4738   -0.4023   -0.1892 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4913    0.6040   -0.0530 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7628    0.2920   -0.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3316   -1.0702    0.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7326   -0.9517    0.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0860    0.4822   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9001    1.2358   -0.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9648    2.6260   -0.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1915    3.2573   -0.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3613    2.5162   -0.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3159    1.1390   -0.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5169   -2.1028    0.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9169   -3.3439    0.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5361   -3.4591    0.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7428   -2.3322    0.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0882   -1.2177   -0.2486 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3846    0.8818    0.1848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4025   -1.9398    0.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2580   -1.3393   -0.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6325   -2.0465   -0.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4002    2.7251    1.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6427    3.3681   -0.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2306    2.5688   -0.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1994   -1.3195   -0.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0562    3.2085   -0.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2404    4.3350   -0.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3161    3.0208   -0.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2328    0.5697    0.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5938   -2.0226    0.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5283   -4.2328    0.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0785   -4.4365    0.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6671   -2.4278    0.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  2  3  1  0  0  0  0
  2 24  2  0  0  0  0
  3 23  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5 28  1  0  0  0  0
  5 29  1  0  0  0  0
  5 30  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  2  0  0  0  0
 10 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 22  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 19  1  0  0  0  0
 13 18  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 32  1  0  0  0  0
 16 17  1  0  0  0  0
 16 33  1  0  0  0  0
 17 18  2  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 20  2  0  0  0  0
 19 36  1  0  0  0  0
 20 21  1  0  0  0  0
 20 37  1  0  0  0  0
 21 22  2  0  0  0  0
 21 38  1  0  0  0  0
 22 39  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2024-M1872-s012

>  <DOI>
10.3390/M1872

$$$$

File : molbank-2024-M1872-s012-mod.mol

 39 42  0  0  0  0            999 V2000
   -0.8829   -2.3462   -0.7711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0748   -0.8937   -0.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0402   -0.0373   -0.3289 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0114    1.3008   -0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2639    2.0499    0.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1879    1.8660   -0.0016 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2177    1.1141   -0.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5244    1.5516   -0.2984 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8196    2.8923   -0.0185 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0662    3.2834    0.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2616    2.4139    0.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3941    3.2401    0.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9472    4.6471    0.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5433    4.6773    0.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8731    5.8978    0.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5894    7.0711    0.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9731    7.0433    0.4271 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6529    5.8440    0.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6632    2.6630    0.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7993    1.2932    0.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6825    0.4808    0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4183    1.0327   -0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7222   -0.4898   -0.5949 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1912   -0.4612   -0.2116 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1781   -2.5470   -0.9194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2609   -2.9698    0.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4271   -2.5725   -1.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4802    2.0009    1.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1495    3.0915   -0.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0845    1.5990   -0.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2396    0.9314   -0.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7947    5.9253    0.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0687    8.0165    0.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5237    7.9679    0.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7315    5.8320    0.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5394    3.2882    0.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7843    0.8504    0.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8023   -0.5903   -0.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5512    0.3948   -0.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  2  3  1  0  0  0  0
  2 24  2  0  0  0  0
  3 23  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5 28  1  0  0  0  0
  5 29  1  0  0  0  0
  5 30  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  2  0  0  0  0
 10 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 22  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 19  1  0  0  0  0
 13 18  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 32  1  0  0  0  0
 16 17  1  0  0  0  0
 16 33  1  0  0  0  0
 17 18  2  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 20  2  0  0  0  0
 19 36  1  0  0  0  0
 20 21  1  0  0  0  0
 20 37  1  0  0  0  0
 21 22  2  0  0  0  0
 21 38  1  0  0  0  0
 22 39  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2024-M1872-s012-mod

>  <DOI>
10.3390/M1872

$$$$

File : molbank-2024-M1872-s011.mol

 42 46  0  0  0  0            999 V2000
    9.2029    1.5525   -0.1993 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1462    1.1380   -0.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8141    0.6155   -0.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7194    1.4725   -0.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4445    0.9710   -0.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2391   -0.3947    0.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8614   -0.9351    0.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6084   -2.2442    0.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8611   -2.4725    0.2700 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6339   -0.7467    0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5900   -0.1096   -0.1145 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7764   -0.8490   -0.0222 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9333   -0.2338   -0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1520    1.2250    0.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5389    1.4551    0.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2315    0.1535   -0.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2657   -0.8682   -0.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6681   -2.1992   -0.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0110   -2.5089   -0.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9641   -1.5033   -0.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5842   -0.1806   -0.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0178    2.7633    0.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1331    3.8176    0.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7663    3.5895    0.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2726    2.3031    0.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7914   -0.1649   -0.0657 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3312   -1.2504    0.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6071   -0.7521    0.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8781    2.5290   -0.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5989    1.6326   -0.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3486   -3.0190    0.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6259    0.8486   -0.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296   -2.9869   -0.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3214   -3.5408   -0.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0127   -1.7574   -0.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3340    0.5963   -0.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0813    2.9508    0.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5084    4.8290    0.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0839    4.4237    0.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2066    2.1312    0.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1710   -2.3060    0.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4519   -1.4149    0.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  2  3  1  0  0  0  0
  3 28  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 29  1  0  0  0  0
  5  6  2  0  0  0  0
  5 30  1  0  0  0  0
  6  7  1  0  0  0  0
  6 27  1  0  0  0  0
  7 26  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 26  2  0  0  0  0
 11 12  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  2  0  0  0  0
 13 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 25  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 22  1  0  0  0  0
 16 21  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 33  1  0  0  0  0
 19 20  1  0  0  0  0
 19 34  1  0  0  0  0
 20 21  2  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 23  2  0  0  0  0
 22 37  1  0  0  0  0
 23 24  1  0  0  0  0
 23 38  1  0  0  0  0
 24 25  2  0  0  0  0
 24 39  1  0  0  0  0
 25 40  1  0  0  0  0
 27 28  2  0  0  0  0
 27 41  1  0  0  0  0
 28 42  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2024-M1872-s011

>  <DOI>
10.3390/M1872

$$$$

File : molbank-2024-M1872-s011-mod.mol

 42 46  0  0  0  0            999 V2000
    2.8936    8.7022    1.6195 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6279    7.6153    1.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2930    6.2452    1.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2841    5.2607    1.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9622    3.9492    0.9991 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6455    3.5966    0.6975 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    2.1794    0.4418 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0443    1.7861    0.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0550    0.0392   -0.0843 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7846    0.0053    0.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5767   -1.1307    0.2464 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0085   -2.3811   -0.0303 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7745   -3.4383   -0.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2517   -3.4529   -0.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -4.7909   -0.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4673   -5.6532   -0.3606 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3238   -4.8405   -0.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0570   -5.4205   -0.2925 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9300   -6.7885   -0.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0559   -7.5910   -0.5113 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3174   -7.0343   -0.4840 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0285   -5.0839   -0.3560 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9559   -4.0660   -0.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5460   -2.7485   -0.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2031   -2.4380   -0.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2014    1.2098    0.4868 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6562    4.5794    0.6311 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9746    5.8908    0.8732 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3029    5.5333    1.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7274    3.1886    1.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8180    2.4309    0.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5248   -1.0606    0.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1762   -4.8000   -0.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0524   -7.2367   -0.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9445   -8.6609   -0.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890   -7.6677   -0.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3574   -6.1076   -0.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0100   -4.2974   -0.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2822   -1.9605   -0.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8894   -1.4095    0.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3613    4.3060    0.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2083    6.6504    0.8261 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  2  3  1  0  0  0  0
  3 28  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 29  1  0  0  0  0
  5  6  2  0  0  0  0
  5 30  1  0  0  0  0
  6  7  1  0  0  0  0
  6 27  1  0  0  0  0
  7 26  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 26  2  0  0  0  0
 11 12  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  2  0  0  0  0
 13 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 25  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 22  1  0  0  0  0
 16 21  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 33  1  0  0  0  0
 19 20  1  0  0  0  0
 19 34  1  0  0  0  0
 20 21  2  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 23  2  0  0  0  0
 22 37  1  0  0  0  0
 23 24  1  0  0  0  0
 23 38  1  0  0  0  0
 24 25  2  0  0  0  0
 24 39  1  0  0  0  0
 25 40  1  0  0  0  0
 27 28  2  0  0  0  0
 27 41  1  0  0  0  0
 28 42  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2024-M1872-s011-mod

>  <DOI>
10.3390/M1872

$$$$

File : molbank-2024-M1872-s010.mol

 41 45  0  0  0  0            999 V2000
    8.2425    1.3289   -0.1780 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9970    0.8085   -0.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8955    1.6353   -0.2711 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6217    1.1083   -0.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4440   -0.2582   -0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0766   -0.8294    0.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8538   -2.1414    0.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1121   -2.4092    0.2714 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8457   -0.6899   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3924   -0.0803   -0.1182 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5620   -0.8455   -0.0206 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7323   -0.2558   -0.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9829    1.1980    0.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3747    1.3972    0.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0385    0.0803   -0.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0504   -0.9198   -0.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4235   -2.2597   -0.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7593   -2.5992   -0.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7344   -1.6148   -0.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3837   -0.2838   -0.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8823    2.6948    0.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0208    3.7686    0.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6493    3.5708    0.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1274    2.2954    0.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9906   -0.0831   -0.0750 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5550   -1.0854    0.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8253   -0.5504    0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0341    2.6940   -0.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7636    1.7535   -0.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6117   -2.8988    0.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4498    0.8763   -0.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6679   -3.0309   -0.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0471   -3.6380   -0.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7773   -1.8922   -0.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1505    0.4763   -0.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9496    2.8586    0.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4183    4.7716    0.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9853    4.4201    0.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0578    2.1472    0.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4220   -2.1441    0.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6868   -1.1912    0.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2 27  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3 28  1  0  0  0  0
  4  5  2  0  0  0  0
  4 29  1  0  0  0  0
  5  6  1  0  0  0  0
  5 26  1  0  0  0  0
  6 25  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 30  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 25  2  0  0  0  0
 10 11  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  2  0  0  0  0
 12 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 24  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 21  1  0  0  0  0
 15 20  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 32  1  0  0  0  0
 18 19  1  0  0  0  0
 18 33  1  0  0  0  0
 19 20  2  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 22  2  0  0  0  0
 21 36  1  0  0  0  0
 22 23  1  0  0  0  0
 22 37  1  0  0  0  0
 23 24  2  0  0  0  0
 23 38  1  0  0  0  0
 24 39  1  0  0  0  0
 26 27  2  0  0  0  0
 26 40  1  0  0  0  0
 27 41  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2024-M1872-s010

>  <DOI>
10.3390/M1872

$$$$

File : molbank-2024-M1872-s010-mod.mol

 41 45  0  0  0  0            999 V2000
    2.6041    7.5425    1.4062 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2888    6.2494    1.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2735    5.2768    1.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9563    3.9550    0.9990 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6429    3.5989    0.6977 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2971    2.1793    0.4417 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0442    1.7861    0.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0550    0.0392   -0.0842 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7846    0.0059    0.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5776   -1.1297    0.2468 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0103   -2.3805   -0.0294 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -3.4374   -0.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2542   -3.4510   -0.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6694   -4.7887   -0.3032 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4713   -5.6518   -0.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3272   -4.8398   -0.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0608   -5.4207   -0.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9347   -6.7888   -0.4137 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0611   -7.5906   -0.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3223   -7.0330   -0.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0321   -5.0807   -0.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9587   -4.0621   -0.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5479   -2.7448   -0.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2049   -2.4352   -0.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2003    1.2114    0.4868 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6565    4.5814    0.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9820    5.9001    0.8752 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2910    5.5536    1.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7246    3.1974    1.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8183    2.4307    0.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5257   -1.0589    0.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1795   -4.8009   -0.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0474   -7.2377   -0.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9504   -8.6606   -0.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1942   -7.6658   -0.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3616   -6.1042   -0.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0130   -4.2928   -0.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2836   -1.9563   -0.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8905   -1.4069    0.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3617    4.3105    0.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2176    6.6616    0.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2 27  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3 28  1  0  0  0  0
  4  5  2  0  0  0  0
  4 29  1  0  0  0  0
  5  6  1  0  0  0  0
  5 26  1  0  0  0  0
  6 25  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 30  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 25  2  0  0  0  0
 10 11  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  2  0  0  0  0
 12 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 24  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 21  1  0  0  0  0
 15 20  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 32  1  0  0  0  0
 18 19  1  0  0  0  0
 18 33  1  0  0  0  0
 19 20  2  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 22  2  0  0  0  0
 21 36  1  0  0  0  0
 22 23  1  0  0  0  0
 22 37  1  0  0  0  0
 23 24  2  0  0  0  0
 23 38  1  0  0  0  0
 24 39  1  0  0  0  0
 26 27  2  0  0  0  0
 26 40  1  0  0  0  0
 27 41  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2024-M1872-s010-mod

>  <DOI>
10.3390/M1872

$$$$

File : molbank-2024-M1872-s009.mol

 41 45  0  0  0  0            999 V2000
    8.2540    1.1606   -0.1534 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.6341    0.5400   -0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5593    1.3997   -0.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2698    0.9115   -0.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0502   -0.4499    0.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6661   -0.9801    0.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4034   -2.2857    0.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6545   -2.5012    0.2724 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4407   -0.7735    0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7782   -0.1266   -0.1124 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9705   -0.8566   -0.0215 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1226   -0.2321   -0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3297    1.2283    0.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7148    1.4694    0.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4175    0.1734   -0.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4599   -0.8559   -0.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8727   -2.1837   -0.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2179   -2.4827   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1631   -1.4695   -0.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7728   -0.1500   -0.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1833    2.7813    0.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2903    3.8284    0.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9255    3.5894    0.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4419    2.2992    0.1555 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6034   -0.2010   -0.0613 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1356   -1.3104    0.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4214   -0.8129    0.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7305    2.4544   -0.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4320    1.5830   -0.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1377   -3.0660    0.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8064    0.8320   -0.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1405   -2.9772   -0.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5365   -3.5121   -0.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2137   -1.7153   -0.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5165    0.6328   -0.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2452    2.9773    0.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6576    4.8428    0.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2365    4.4181    0.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3773    2.1189    0.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9706   -2.3654    0.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2631   -1.4794    0.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2 27  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3 28  1  0  0  0  0
  4  5  2  0  0  0  0
  4 29  1  0  0  0  0
  5  6  1  0  0  0  0
  5 26  1  0  0  0  0
  6 25  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 30  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 25  2  0  0  0  0
 10 11  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  2  0  0  0  0
 12 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 24  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 21  1  0  0  0  0
 15 20  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 32  1  0  0  0  0
 18 19  1  0  0  0  0
 18 33  1  0  0  0  0
 19 20  2  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 22  2  0  0  0  0
 21 36  1  0  0  0  0
 22 23  1  0  0  0  0
 22 37  1  0  0  0  0
 23 24  2  0  0  0  0
 23 38  1  0  0  0  0
 24 39  1  0  0  0  0
 26 27  2  0  0  0  0
 26 40  1  0  0  0  0
 27 41  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2024-M1872-s009

>  <DOI>
10.3390/M1872

$$$$

File : molbank-2024-M1872-s009-mod.mol

 41 45  0  0  0  0            999 V2000
    2.6943    7.9100    1.4745 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2892    6.2486    1.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2734    5.2768    1.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9567    3.9549    0.9991 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6433    3.5987    0.6977 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2973    2.1792    0.4417 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0443    1.7862    0.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0550    0.0393   -0.0842 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7846    0.0058    0.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5775   -1.1298    0.2464 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0102   -2.3806   -0.0303 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7768   -3.4374   -0.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2540   -3.4510   -0.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6692   -4.7888   -0.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4711   -5.6519   -0.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3271   -4.8398   -0.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0605   -5.4206   -0.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9344   -6.7886   -0.4166 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0608   -7.5904   -0.5119 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3220   -7.0330   -0.4843 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0319   -5.0809   -0.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9586   -4.0624   -0.2798 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5478   -2.7451   -0.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2048   -2.4354   -0.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2005    1.2112    0.4868 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6572    4.5816    0.6322 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9833    5.9000    0.8760 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2908    5.5539    1.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7252    3.1976    1.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8181    2.4308    0.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5257   -1.0592    0.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1793   -4.8006   -0.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0477   -7.2374   -0.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9500   -8.6604   -0.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1940   -7.6658   -0.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3614   -6.1044   -0.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0128   -4.2932   -0.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2835   -1.9566   -0.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8904   -1.4072    0.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3611    4.3112    0.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2193    6.6619    0.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2 27  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3 28  1  0  0  0  0
  4  5  2  0  0  0  0
  4 29  1  0  0  0  0
  5  6  1  0  0  0  0
  5 26  1  0  0  0  0
  6 25  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 30  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 25  2  0  0  0  0
 10 11  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  2  0  0  0  0
 12 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 24  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 21  1  0  0  0  0
 15 20  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 32  1  0  0  0  0
 18 19  1  0  0  0  0
 18 33  1  0  0  0  0
 19 20  2  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 22  2  0  0  0  0
 21 36  1  0  0  0  0
 22 23  1  0  0  0  0
 22 37  1  0  0  0  0
 23 24  2  0  0  0  0
 23 38  1  0  0  0  0
 24 39  1  0  0  0  0
 26 27  2  0  0  0  0
 26 40  1  0  0  0  0
 27 41  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2024-M1872-s009-mod

>  <DOI>
10.3390/M1872

$$$$

File : molbank-2024-M1872-s008.mol

 41 45  0  0  0  0            999 V2000
   -7.8234    0.3808    0.0310 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.1645   -0.1295   -0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8586   -1.4697   -0.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5413   -1.8800   -0.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5178   -0.9440   -0.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1008   -1.3811   -0.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7493   -2.6718   -0.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0102   -2.7683   -0.2343 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1050   -1.0232   -0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2765   -0.2925    0.0919 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5160   -0.9429    0.0316 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6235   -0.2426    0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7330    1.2253   -0.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0985    1.5599   -0.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8856    0.3176    0.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9988   -0.7724    0.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4988   -2.0661    0.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8605   -2.2721    0.3403 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7359   -1.1990    0.2848 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2588    0.0882    0.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4786    2.8981   -0.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5183    3.8796   -0.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1728    3.5487   -0.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7763    2.2311   -0.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0941   -0.5286    0.0244 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8301    0.4048    0.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1509    0.8063    0.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5422    2.4857    0.3256 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.6521   -2.1952   -0.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3040   -2.9256   -0.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4284   -3.5044   -0.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2389    0.6695    0.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8213   -2.9060    0.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2467   -3.2752    0.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8001   -1.3720    0.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9486    0.9181    0.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5247    3.1655   -0.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8171    4.9146   -0.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4305    4.3267   -0.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7264    1.9790   -0.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0404    1.1345    0.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2 27  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3 29  1  0  0  0  0
  4  5  2  0  0  0  0
  4 30  1  0  0  0  0
  5  6  1  0  0  0  0
  5 26  1  0  0  0  0
  6 25  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 31  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 25  2  0  0  0  0
 10 11  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  2  0  0  0  0
 12 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 24  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 21  1  0  0  0  0
 15 20  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 33  1  0  0  0  0
 18 19  1  0  0  0  0
 18 34  1  0  0  0  0
 19 20  2  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 22  2  0  0  0  0
 21 37  1  0  0  0  0
 22 23  1  0  0  0  0
 22 38  1  0  0  0  0
 23 24  2  0  0  0  0
 23 39  1  0  0  0  0
 24 40  1  0  0  0  0
 26 27  2  0  0  0  0
 26 41  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2024-M1872-s008

>  <DOI>
10.3390/M1872

$$$$

File : molbank-2024-M1872-s008-mod.mol

 41 45  0  0  0  0            999 V2000
    0.1178   -4.4091   -1.4819 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0905   -2.7003   -1.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1018   -2.0764   -0.8538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1280   -0.7191   -0.6043 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0465    0.0261   -0.6908 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0221    1.4862   -0.4305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1106    2.1421   -0.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7156    3.8437    0.1145 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9733    3.5017   -0.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9934    4.4383   -0.2691 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7166    5.7818    0.0157 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6963    6.6470    0.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1417    6.3397    0.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8396    7.5553    0.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8587    8.6576    0.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5640    8.1133    0.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4545    8.9550    0.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6306   10.3175    0.4125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9058   10.8556    0.4839 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0153   10.0379    0.4327 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2340    7.5446    0.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9160    6.3495    0.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2267    5.1530    0.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8477    5.1421    0.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1127    2.2353   -0.4958 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2453   -0.6060   -1.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2625   -1.9654   -1.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7542   -2.7549   -1.6649 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0126   -2.6534   -0.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0582   -0.2344   -0.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0919    1.7013   -0.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8996    4.1640   -0.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4585    8.5411    0.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700   10.9686    0.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0318   11.9239    0.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0051   10.4663    0.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7797    8.4721    0.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9958    6.3460    0.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7725    4.2238   -0.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3158    4.2067   -0.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1589   -0.0336   -1.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2 27  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3 29  1  0  0  0  0
  4  5  2  0  0  0  0
  4 30  1  0  0  0  0
  5  6  1  0  0  0  0
  5 26  1  0  0  0  0
  6 25  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 31  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 25  2  0  0  0  0
 10 11  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  2  0  0  0  0
 12 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 24  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 21  1  0  0  0  0
 15 20  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 33  1  0  0  0  0
 18 19  1  0  0  0  0
 18 34  1  0  0  0  0
 19 20  2  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 22  2  0  0  0  0
 21 37  1  0  0  0  0
 22 23  1  0  0  0  0
 22 38  1  0  0  0  0
 23 24  2  0  0  0  0
 23 39  1  0  0  0  0
 24 40  1  0  0  0  0
 26 27  2  0  0  0  0
 26 41  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2024-M1872-s008-mod

>  <DOI>
10.3390/M1872

$$$$

File : molbank-2024-M1872-s007.mol

 41 45  0  0  0  0            999 V2000
    1.2896   -0.5711   -0.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0278   -0.0119   -0.1264 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1100   -0.8224   -0.0198 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3028   -0.2797   -0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6106    1.1635    0.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0094    1.3071    0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6207   -0.0356   -0.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5938   -0.9959   -0.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9136   -2.3501   -0.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2351   -2.7427   -0.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2484   -1.7977   -0.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9505   -0.4533   -0.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5679    2.5838    0.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7495    3.6914    0.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3711    3.5484    0.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7992    2.2945    0.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4091    0.0804   -0.0932 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5246   -0.6215    0.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8678    0.0032   -0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0119   -0.7781    0.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2592   -0.1924    0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3751    1.1691   -0.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2430    1.9504   -0.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9906    1.3746   -0.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3551   -1.9413    0.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6254   -2.2772    0.2673 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0682    0.9410   -0.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1281   -3.0908   -0.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4816   -3.7924   -0.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2796   -2.1165   -0.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7468    0.2759   -0.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6410    2.7050    0.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1863    4.6782    0.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7412    4.4237    0.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7244    2.1890    0.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9225   -1.8405    0.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1465   -0.7976    0.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3532    1.6239   -0.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3394    3.0130   -0.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1074    1.9855   -0.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1432   -2.6688    0.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  1  2  1  0  0  0  0
  1 17  2  0  0  0  0
  2  3  1  0  0  0  0
  2 27  1  0  0  0  0
  3  4  2  0  0  0  0
  4  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5 16  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  7 12  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  2  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  2  0  0  0  0
 13 32  1  0  0  0  0
 14 15  1  0  0  0  0
 14 33  1  0  0  0  0
 15 16  2  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 25  2  0  0  0  0
 19 24  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 36  1  0  0  0  0
 21 22  2  0  0  0  0
 21 37  1  0  0  0  0
 22 23  1  0  0  0  0
 22 38  1  0  0  0  0
 23 24  2  0  0  0  0
 23 39  1  0  0  0  0
 24 40  1  0  0  0  0
 25 26  1  0  0  0  0
 25 41  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2024-M1872-s007

>  <DOI>
10.3390/M1872

$$$$

File : molbank-2024-M1872-s007-mod.mol

 41 45  0  0  0  0            999 V2000
    1.0526   -1.9990    0.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0981   -2.9074    0.2437 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8528   -4.2580   -0.0363 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8539   -5.0962   -0.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2900   -4.7497   -0.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0186   -5.9460   -0.3069 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -7.0746   -0.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7593   -6.5656   -0.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6723   -7.4372   -0.3059 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8832   -8.7945   -0.4322 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1711   -9.2978   -0.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2586   -8.4501   -0.4953 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4116   -5.8974   -0.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0623   -4.6841   -0.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3430   -3.5067   -0.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9648   -3.5334   -0.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1620   -0.7291    0.4868 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0503   -0.0101    0.4419 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0397    1.4501    0.7020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1560    2.1635    0.6375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1608    3.5209    0.8861 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0198    4.1756    1.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2104    3.4739    1.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2263    2.1151    1.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0697   -0.6968    0.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6327   -2.3871   -0.0900 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0001   -2.6084    0.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6666   -7.0506   -0.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0400   -9.4689   -0.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3244  -10.3623   -0.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2585   -8.8515   -0.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9805   -6.8097   -0.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1411   -4.6512   -0.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8644   -2.5630   -0.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4094   -2.6128    0.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0776    1.6541    0.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0874    4.0739    0.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0120    5.2388    1.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1292    3.9902    1.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1563    1.5681    1.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0643   -0.2830    0.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  1  2  1  0  0  0  0
  1 17  2  0  0  0  0
  2  3  1  0  0  0  0
  2 27  1  0  0  0  0
  3  4  2  0  0  0  0
  4  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5 16  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  7 12  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  2  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  2  0  0  0  0
 13 32  1  0  0  0  0
 14 15  1  0  0  0  0
 14 33  1  0  0  0  0
 15 16  2  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 25  2  0  0  0  0
 19 24  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 36  1  0  0  0  0
 21 22  2  0  0  0  0
 21 37  1  0  0  0  0
 22 23  1  0  0  0  0
 22 38  1  0  0  0  0
 23 24  2  0  0  0  0
 23 39  1  0  0  0  0
 24 40  1  0  0  0  0
 25 26  1  0  0  0  0
 25 41  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2024-M1872-s007-mod

>  <DOI>
10.3390/M1872

$$$$

File : molbank-2024-M1872-s006.mol

 43 46  0  0  0  0            999 V2000
   -4.2958    0.3621    1.0095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0783    0.1165    0.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3057    0.6597    0.1403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6239    1.5324    1.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0549    2.0523    1.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6764   -0.7996   -1.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2611   -1.2703   -0.7892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9280   -2.5628   -0.7537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1904   -2.6719   -0.4840 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0791   -0.9663   -0.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0922   -0.2517   -0.2529 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3049   -0.9297   -0.0729 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4278   -0.2573   -0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6051    1.1851   -0.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9640    1.4940   -0.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6807    0.2592    0.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7568   -0.7999    0.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1884   -2.0809    0.6838 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5191   -2.3046    0.9699 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4309   -1.2619    0.9227 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0216    0.0123    0.5896 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4008    2.8051   -0.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5014    3.7859   -0.6354 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1616    3.4808   -0.8155 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7096    2.1903   -0.6340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512   -0.4387   -0.6210 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5362    0.9757    2.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9310    2.3737    1.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2937    2.7074    1.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1426    2.6090    0.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7477    1.2110    1.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7403   -0.2617   -1.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3454   -1.6597   -1.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6054   -3.3959   -0.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0726    0.7181   -0.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4822   -2.8971    0.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8523   -3.2978    1.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4703   -1.4486    1.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7393    0.8186    0.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4431    3.0522   -0.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8440    4.7999   -0.7796 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4674    4.2580   -1.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6644    1.9583   -0.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5 29  1  0  0  0  0
  5 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6  7  1  0  0  0  0
  6 32  1  0  0  0  0
  6 33  1  0  0  0  0
  7 26  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 34  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 26  2  0  0  0  0
 11 12  1  0  0  0  0
 11 35  1  0  0  0  0
 12 13  2  0  0  0  0
 13 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 25  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 22  1  0  0  0  0
 16 21  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 36  1  0  0  0  0
 19 20  1  0  0  0  0
 19 37  1  0  0  0  0
 20 21  2  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 23  2  0  0  0  0
 22 40  1  0  0  0  0
 23 24  1  0  0  0  0
 23 41  1  0  0  0  0
 24 25  2  0  0  0  0
 24 42  1  0  0  0  0
 25 43  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2024-M1872-s006

>  <DOI>
10.3390/M1872

$$$$

File : molbank-2024-M1872-s006-mod.mol

 43 46  0  0  0  0            999 V2000
    2.4954   -0.9139   -2.7560 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3672   -1.9048   -2.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8070   -3.0898   -2.5284 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4263   -3.1060   -3.8416 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8608   -4.5327   -4.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7135   -1.8103   -0.7221 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3139   -0.3818   -0.4557 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0656   -0.0288   -0.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0330    1.7179    0.0881 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7035    1.8054   -0.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4513    2.9716   -0.2808 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8409    4.1991    0.0076 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5675    5.2853    0.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0434    5.3569    0.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4082    6.7099    0.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1785    7.5253    0.3118 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0655    6.6690    0.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7780    7.1997    0.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6007    8.5616    0.4175 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6964    9.4070    0.4920 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9778    8.8995    0.4397 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7592    7.0551    0.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7234    6.0737    0.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3622    4.7413    0.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0315    4.3792    0.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1690    0.6206   -0.5157 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7101   -2.7565   -4.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2977   -2.4512   -3.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9893   -5.1875   -4.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3256   -4.5449   -5.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5769   -4.8822   -3.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4154   -2.1400    0.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8278   -2.4453   -0.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7769   -0.6972   -0.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3976    2.9381   -0.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0795    6.5457    0.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3976    8.9716    0.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5457   10.4718    0.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8255    9.5660    0.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0502    8.0907    0.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7684    6.3456    0.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1270    3.9822   -0.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7559    3.3394   -0.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5 29  1  0  0  0  0
  5 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6  7  1  0  0  0  0
  6 32  1  0  0  0  0
  6 33  1  0  0  0  0
  7 26  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 34  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 26  2  0  0  0  0
 11 12  1  0  0  0  0
 11 35  1  0  0  0  0
 12 13  2  0  0  0  0
 13 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 25  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 22  1  0  0  0  0
 16 21  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 36  1  0  0  0  0
 19 20  1  0  0  0  0
 19 37  1  0  0  0  0
 20 21  2  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 23  2  0  0  0  0
 22 40  1  0  0  0  0
 23 24  1  0  0  0  0
 23 41  1  0  0  0  0
 24 25  2  0  0  0  0
 24 42  1  0  0  0  0
 25 43  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2024-M1872-s006-mod

>  <DOI>
10.3390/M1872

$$$$

File : molbank-2024-M1872-s005.mol

 34 37  0  0  0  0            999 V2000
   -6.1818    0.6580    1.1322 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.4835    0.5994   -0.5290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1714   -0.1412   -0.4965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0835   -1.4617   -0.6741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3851   -1.9162   -0.5619 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9561   -0.2842   -0.2865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6638    0.1739   -0.0875 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4090   -0.7270   -0.1039 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6395   -0.2820   -0.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0682    1.1304   -0.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4689    1.1616    0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9617   -0.2243    0.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8604   -1.0983    0.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0628   -2.4724    0.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3416   -2.9690    0.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4280   -2.1090    0.4229 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2465   -0.7465    0.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1319    2.3882   -0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4135    3.5565   -0.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0327    3.5244   -0.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3582    2.3215   -0.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0169    0.4627   -0.2912 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3188    1.6147   -0.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1750    0.0845   -1.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9094   -2.1338   -0.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5019    1.1183    0.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2199   -3.1471    0.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4971   -4.0340    0.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4247   -2.5090    0.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0991   -0.0841    0.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2077    2.4231    0.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9310    4.5041   -0.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4817    4.4463   -0.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2822    2.3024   -0.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 23  1  0  0  0  0
  2 24  1  0  0  0  0
  3 22  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 22  2  0  0  0  0
  7  8  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  2  0  0  0  0
  9 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 21  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
 12 17  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 27  1  0  0  0  0
 15 16  1  0  0  0  0
 15 28  1  0  0  0  0
 16 17  2  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 19  2  0  0  0  0
 18 31  1  0  0  0  0
 19 20  1  0  0  0  0
 19 32  1  0  0  0  0
 20 21  2  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2024-M1872-s005

>  <DOI>
10.3390/M1872

$$$$

File : molbank-2024-M1872-s005-mod.mol

 34 37  0  0  0  0            999 V2000
    1.5134   -2.1731   -2.4768 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7135   -1.8103   -0.7221 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3139   -0.3818   -0.4557 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0656   -0.0288   -0.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0330    1.7179    0.0881 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7035    1.8054   -0.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4513    2.9716   -0.2808 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8409    4.1991    0.0076 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5675    5.2853    0.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0434    5.3569    0.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4082    6.7099    0.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1785    7.5253    0.3118 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0655    6.6690    0.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7780    7.1997    0.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6007    8.5616    0.4175 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6964    9.4070    0.4920 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9778    8.8995    0.4397 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7592    7.0551    0.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7234    6.0737    0.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3622    4.7413    0.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0315    4.3792    0.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1690    0.6206   -0.5157 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7557   -1.9550   -0.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0813   -2.4793   -0.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7769   -0.6972   -0.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3976    2.9381   -0.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0795    6.5457    0.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3976    8.9716    0.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5457   10.4718    0.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8255    9.5660    0.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0502    8.0907    0.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7684    6.3456    0.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1270    3.9822   -0.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7559    3.3394   -0.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 23  1  0  0  0  0
  2 24  1  0  0  0  0
  3 22  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 22  2  0  0  0  0
  7  8  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  2  0  0  0  0
  9 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 21  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
 12 17  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 27  1  0  0  0  0
 15 16  1  0  0  0  0
 15 28  1  0  0  0  0
 16 17  2  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 19  2  0  0  0  0
 18 31  1  0  0  0  0
 19 20  1  0  0  0  0
 19 32  1  0  0  0  0
 20 21  2  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2024-M1872-s005-mod

>  <DOI>
10.3390/M1872

$$$$

File : molbank-2024-M1872-s004.mol

 34 37  0  0  0  0            999 V2000
   -6.1661    1.0897    0.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9090    0.2668    0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9261   -1.0469   -0.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2588   -1.6126   -0.2342 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6987   -0.0272    0.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3662    0.3373    0.1810 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3620   -0.6280    0.0312 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8975   -0.2664    0.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4134    1.1175   -0.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8183    1.0535   -0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2263   -0.3663    0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0698   -1.1659    0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1878   -2.5540    0.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4376   -3.1376    0.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5785   -2.3510    0.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4807   -0.9758    0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5578    2.2354   -0.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9104    3.4528   -0.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5259    3.5144   -0.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7764    2.3569   -0.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7032    0.7849    0.1968 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4405    1.4753   -0.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9933    1.9222    0.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9737    0.4667    0.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8079   -1.6560   -0.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1286    1.2608    0.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3022   -3.1718    0.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5277   -4.2134    0.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5519   -2.8188    0.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3753   -0.3711    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6371    2.1974   -0.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4871    4.3656   -0.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0310    4.4740   -0.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3022    2.4108   -0.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 21  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3 25  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 21  2  0  0  0  0
  6  7  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  2  0  0  0  0
  8 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 20  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 11 16  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  2  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 18  2  0  0  0  0
 17 31  1  0  0  0  0
 18 19  1  0  0  0  0
 18 32  1  0  0  0  0
 19 20  2  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2024-M1872-s004

>  <DOI>
10.3390/M1872

$$$$

File : molbank-2024-M1872-s004-mod.mol

 34 37  0  0  0  0            999 V2000
    0.1252    1.7562   -0.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6147    1.9932    1.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9446    1.9193    1.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3945    2.2597    2.9098 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7490    2.4770    3.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2819    2.7991    4.5837 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1845    2.9716    5.6412 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7387    3.1627    6.8586 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6647    3.0509    7.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7005    3.3385    8.6838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6741    3.6294    9.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5454    3.5243    8.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9090    3.7548    8.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3981    4.0847    9.4620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5407    4.1890   10.5459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1884    3.9649   10.3936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9206    3.3061    9.3586 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0784    2.9993    8.6751 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0422    2.7219    7.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8456    2.7487    6.6320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0014    2.2958    2.2750 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3792    0.6996   -0.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0384    2.3513   -0.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5067    2.0464   -0.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6255    1.6898    0.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6701    2.9053    4.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5817    3.6756    7.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4550    4.2630    9.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9346    4.4482   11.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5279    4.0485   11.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9586    3.5208   10.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0210    2.9753    9.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9560    2.4837    6.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8233    2.5317    5.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 21  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3 25  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 21  2  0  0  0  0
  6  7  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  2  0  0  0  0
  8 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 20  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 11 16  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  2  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 18  2  0  0  0  0
 17 31  1  0  0  0  0
 18 19  1  0  0  0  0
 18 32  1  0  0  0  0
 19 20  2  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2024-M1872-s004-mod

>  <DOI>
10.3390/M1872

$$$$

File : molbank-2024-M1872-s003.mol

 31 34  0  0  0  0            999 V2000
    2.9636    0.2274   -0.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6445   -0.1805   -0.1556 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6080    0.7500   -0.0051 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6388    0.3467    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1087   -1.0540    0.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5149   -1.0365    0.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9697    0.3693    0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8402    1.2069   -0.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0042    2.5905   -0.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2726    3.1323   -0.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3868    2.3082   -0.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2436    0.9368   -0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2148   -2.2426    0.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5275   -3.4380    0.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1416   -3.4534    0.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4309   -2.2715    0.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3475    1.4436    0.1964 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6470    1.6545    0.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3988    0.5671    0.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3228   -0.7973   -0.2016 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4385   -1.1104   -0.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1395    3.2375   -0.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3983    4.2047   -0.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3752    2.7434   -0.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1176    0.3026   -0.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2948   -2.2404    0.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0736   -4.3696    0.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6152   -4.3962    0.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6490   -2.2895    0.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0690    2.6288    0.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4779    0.5306    0.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1  2  1  0  0  0  0
  1 17  2  0  0  0  0
  2  3  1  0  0  0  0
  2 21  1  0  0  0  0
  3  4  2  0  0  0  0
  4  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5 16  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  7 12  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  2  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 14  2  0  0  0  0
 13 26  1  0  0  0  0
 14 15  1  0  0  0  0
 14 27  1  0  0  0  0
 15 16  2  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 30  1  0  0  0  0
 19 20  1  0  0  0  0
 19 31  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2024-M1872-s003

>  <DOI>
10.3390/M1872

$$$$

File : molbank-2024-M1872-s003-mod.mol

 31 34  0  0  0  0            999 V2000
   -4.8759    6.4353   -0.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4357    5.1250   -0.0337 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0647    4.8513    0.0575 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6408    3.6116    0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4536    2.4116   -0.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6076    1.2907   -0.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2423    1.7503    0.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2597    3.1500    0.2812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0850    3.8302    0.5969 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0878    3.1277    0.7806 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1055    1.7478    0.6530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0474    1.0582    0.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1326    0.0199   -0.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4705   -0.1288   -0.7168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3029    0.9769   -0.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8030    2.2423   -0.5621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1057    7.4794   -0.1325 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6948    8.6553   -0.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0271    8.6046   -0.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5135    6.9125   -0.2435 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0768    4.3970   -0.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0928    4.9055    0.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9974    3.6560    1.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0295    1.2082    0.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0239   -0.0171    0.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4915   -0.8476   -0.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8729   -1.1149   -0.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3489    0.8471   -1.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4564    3.1004   -0.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1442    9.5843   -0.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6907    9.4529   -0.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1  2  1  0  0  0  0
  1 17  2  0  0  0  0
  2  3  1  0  0  0  0
  2 21  1  0  0  0  0
  3  4  2  0  0  0  0
  4  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5 16  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  7 12  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  2  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 14  2  0  0  0  0
 13 26  1  0  0  0  0
 14 15  1  0  0  0  0
 14 27  1  0  0  0  0
 15 16  2  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 30  1  0  0  0  0
 19 20  1  0  0  0  0
 19 31  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2024-M1872-s003-mod

>  <DOI>
10.3390/M1872

$$$$

File : molbank-2024-M1872-s002.mol

 32 35  0  0  0  0            999 V2000
    4.9956    2.2486   -0.3844 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4768    1.1671   -0.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1842    0.9846   -0.1132 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6584   -0.1975    0.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3208   -0.4710    0.1923 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3834    0.5600    0.0470 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8950    0.2829    0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5013   -1.0645   -0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8981   -0.9075   -0.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2123    0.5366   -0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0067    1.2579    0.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0333    2.6495    0.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2426    3.3145    0.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4318    2.6052    0.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4237    1.2264    0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7138   -2.0367   -0.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1483   -3.2947   -0.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7716   -3.4477   -0.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9475   -2.3420   -0.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9313   -1.3472    0.2554 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2567   -0.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0214   -1.3795    0.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1091    3.2073    0.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2620    4.3935    0.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3726    3.1356    0.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3557    0.6817   -0.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7882   -1.9269   -0.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7840   -4.1668   -0.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3409   -4.4376   -0.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1252   -2.4670   -0.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8390   -0.3520   -0.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9014   -0.0567    0.8767 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2 21  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  2  0  0  0  0
  7 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8 19  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
 10 15  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  0  0  0  0
 14 15  2  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 17  2  0  0  0  0
 16 27  1  0  0  0  0
 17 18  1  0  0  0  0
 17 28  1  0  0  0  0
 18 19  2  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 20 21  1  0  0  0  0
 21 31  1  0  0  0  0
 21 32  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2024-M1872-s002

>  <DOI>
10.3390/M1872

$$$$

File : molbank-2024-M1872-s002-mod.mol

 32 35  0  0  0  0            999 V2000
    2.6452    4.6855   -0.2004 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4736    3.5030    0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3001    2.9266    0.0206 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1516    1.6470    0.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0377    0.9705    0.2833 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2338    1.6498    0.0169 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3562    0.9846   -0.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5069   -0.4864   -0.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8779   -0.7762   -0.2188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6279    0.4972   -0.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7136    1.5615   -0.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1752    2.8754   -0.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5277    3.1270   -0.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    2.0792   -0.4095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9902    0.7717   -0.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2954   -2.1055   -0.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3660   -3.1230   -0.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0157   -2.8356   -0.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5828   -1.5259   -0.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7015    0.9608    0.5713 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5962    2.5340    0.3355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0523    0.0200    0.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4759    3.6958   -0.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8844    4.1461   -0.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4865    2.2874   -0.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7010   -0.0388   -0.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3461   -2.3389   -0.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6939   -4.1514   -0.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2979   -3.6407   -0.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5290   -1.3073    0.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2928    2.4657   -0.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1161    2.8245    1.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2 21  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  2  0  0  0  0
  7 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8 19  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
 10 15  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  0  0  0  0
 14 15  2  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 17  2  0  0  0  0
 16 27  1  0  0  0  0
 17 18  1  0  0  0  0
 17 28  1  0  0  0  0
 18 19  2  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 20 21  1  0  0  0  0
 21 31  1  0  0  0  0
 21 32  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2024-M1872-s002-mod

>  <DOI>
10.3390/M1872

$$$$

File : molbank-2024-M1871-s002.mol

 18 19  0  0  0  0  0  0  0  0999 V2000
   -2.0398    1.0245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0398    0.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3254   -0.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6109    0.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6109    1.0245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3254    1.4370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1737   -0.0554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6587    0.6120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1737    1.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4287    2.0641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4287   -0.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1234   -1.4531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6735   -2.0641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2357   -1.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0398   -1.1825    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4837    0.6120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8947    1.3240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8947   -0.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  3  0
 11 12  1  0
 14 15  3  0
 11 14  1  0
 16 17  2  0
 16 18  1  0
  8 16  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  9 10  1  0
  7 11  2  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  12  13
M  SBL   1  1   2
M  SMT   1 CN
M  SBV   1   2    0.5520    0.6131
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  14  15
M  SBL   2  1   4
M  SMT   2 CN
M  SBV   2   4   -0.8070    0.1715
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  3  16  17  18
M  SBL   3  1   7
M  SMT   3 CO2H
M  SBV   3   7   -0.8250    0.0000
M  END
>  <MOL_ID>
molbank-2024-M1871-s002

>  <DOI>
10.3390/M1871

$$$$

File : molbank-2024-M1871-s002-mod.mol

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.5025    7.5266    0.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1328    7.6861    0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3017    6.5796   -0.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8461    5.3026   -0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2430    5.1361    0.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0628    6.2612    0.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2432    3.9530   -0.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3484    2.9842   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5399    3.6947    0.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7715    3.1496    0.1676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1087    3.6568   -0.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5525    2.2974   -0.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9045    1.2190   -0.0643 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0593    4.7108   -0.3905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8133    5.5469   -0.5416 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2171    1.5285   -0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9778    0.9595   -1.0898 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3613    0.8160    1.0952 O   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  3  0
 11 12  1  0
 14 15  3  0
 11 14  1  0
 16 17  2  0
 16 18  1  0
  8 16  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  9 10  1  0
  7 11  2  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  12  13
M  SBL   1  1   2
M  SMT   1 CN
M  SBV   1   2    0.5520    0.6131
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  14  15
M  SBL   2  1   4
M  SMT   2 CN
M  SBV   2   4   -0.8070    0.1715
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  3  16  17  18
M  SBL   3  1   7
M  SMT   3 CO2H
M  SBV   3   7   -0.8250    0.0000
M  END
>  <MOL_ID>
molbank-2024-M1871-s002-mod

>  <DOI>
10.3390/M1871

$$$$

File : molbank-2024-M1869-s003.mol

 23 25  0  0  0  0  0  0  0  0999 V2000
    1.4262    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4262   -0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1407   -0.6189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8556   -0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8556    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1407    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7118    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0027    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0027   -0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7118   -0.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5700   -0.6189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7171   -0.6189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7118   -1.4410    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291   -0.2079    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9085    0.4636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1411   -0.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0268    0.5123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8556   -0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5700   -0.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5700   -1.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8556   -1.8564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1411   -1.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1407    1.8564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  1  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  2  1  0
  4 11  2  0
  9 12  1  0
 10 13  1  0
 12 14  1  0
 14 15  2  0
 14 16  1  0
 14 17  2  0
 16 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 16  1  0
  6 23  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  1  23
M  SBL   1  1  25
M  SMT   1 Me
M  SBV   1  25    0.0000   -0.8251
M  END
>  <MOL_ID>
molbank-2024-M1869-s003

>  <DOI>
10.3390/M1869

$$$$

File : molbank-2024-M1869-s003-mod.mol

 23 25  0  0  0  0  0  0  0  0999 V2000
   -1.2329    1.7612    0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2505    3.1682    0.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4298    3.8257    0.0456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5992    3.1668    0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6555    1.7580    0.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5050    1.0358    0.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0126    1.0758    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1587    1.7762    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1480    3.1697    0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0506    3.8645    0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6382    3.8022    0.0673 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3217    3.8520    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0511    5.9594    0.0333 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.8439    4.1701   -1.3937 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1530    4.6952   -1.2215 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8602    5.4854   -2.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5622    3.0323   -2.1970 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2362    6.7978   -1.8145 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4647    7.8297   -2.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3171    7.5492   -3.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0589    6.2368   -3.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7154    5.2049   -2.7539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5369   -0.4708    0.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  1  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  2  1  0
  4 11  2  0
  9 12  1  0
 10 13  1  0
 12 14  1  0
 14 15  2  0
 14 16  1  0
 14 17  2  0
 16 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 16  1  0
  6 23  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  1  23
M  SBL   1  1  25
M  SMT   1 Me
M  SBV   1  25    0.0000   -0.8251
M  END
>  <MOL_ID>
molbank-2024-M1869-s003-mod

>  <DOI>
10.3390/M1869

$$$$

File : molbank-2024-M1869-s002.mol

 22 24  0  0  0  0  0  0  0  0999 V2000
   -0.0662    0.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0662   -0.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6092   -0.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2848   -0.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2848    0.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6092    1.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9603    1.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6358    0.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6358   -0.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9603   -0.4580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3113   -0.4580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7417   -0.4580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4172   -0.0680    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8955    0.5481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9742    0.5740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9929   -0.5943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7365   -0.3590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3122   -0.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1442   -1.6470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4005   -1.8824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8249   -1.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9603    1.8820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  5  1  0
  8  7  2  0
  9  8  1  0
 10  9  1  0
  4 10  1  0
  9 11  2  0
  7 22  1  0
  2 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  2  0
 13 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  1  22
M  SBL   1  1  13
M  SMT   1 ^Me
M  END
>  <MOL_ID>
molbank-2024-M1869-s002

>  <DOI>
10.3390/M1869

$$$$

File : molbank-2024-M1869-s002-mod.mol

 22 24  0  0  0  0  0  0  0  0999 V2000
    2.3934    0.0140   -0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3809    1.4072   -0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1813    2.1005    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0170    1.4034    0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2228   -0.6880   -0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2693   -0.7308    0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4205   -0.0098    0.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3657    1.3991    0.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1971    2.0594    0.0302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4054    2.0333    0.0460 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5535    2.0910   -0.0207 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0747    2.4098   -1.4147 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3833    2.9366   -1.2430 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7942    1.2717   -2.2179 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0891    3.7239   -2.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4635    5.0368   -1.8352 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6904    6.0677   -2.3357 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5429    5.7857   -3.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1685    4.4728   -3.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9444    3.4419   -2.7740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2996   -2.2375    0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  5  1  0
  8  7  2  0
  9  8  1  0
 10  9  1  0
  4 10  1  0
  9 11  2  0
  7 22  1  0
  2 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  2  0
 13 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  1  22
M  SBL   1  1  13
M  SMT   1 ^Me
M  END
>  <MOL_ID>
molbank-2024-M1869-s002-mod

>  <DOI>
10.3390/M1869

$$$$

File : molbank-2024-M1870-s002.mol

 38 39  0  0  0  0  0  0  0  0999 V2000
    2.3589   -2.4038   -1.9934 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3634   -3.6811   -2.5573 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2833   -4.1089   -3.3273 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1954   -3.2614   -3.5367 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1764   -1.9831   -2.9633 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2688   -1.5493   -2.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9663   -1.0376   -3.2411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1560    0.0191   -2.1450 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.1374    0.5195   -1.5695 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2648   -0.2058   -1.6005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8874    1.1684   -2.7234 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1663    1.7443   -1.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0992    1.8847    0.3356 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4265    2.7156   -1.6695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9739   -0.6825   -0.9421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0681    3.1992    0.9467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3965    3.0786    2.4290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3639    4.4593    3.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3517   -1.7829   -0.3357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2457   -2.3263    0.7711 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2165   -2.0679   -1.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2206   -4.3507   -2.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2888   -5.1157   -3.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6505   -3.5978   -4.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1931    0.2095   -1.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3171    1.0709    0.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9470    3.6396    0.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8191    3.8556    0.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4116    2.6382    2.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3545    2.4222    2.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6038    4.3712    4.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6512    4.8998    2.9509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1148    5.1157    2.5769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1798   -2.5769   -1.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3767   -1.4655    0.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7518   -3.1998    1.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4176   -1.5323    1.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2206   -2.6437    0.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  1  6  2  0
  1 21  1  0
  2  3  2  0
  2 22  1  0
  4  3  1  0
  3 23  1  0
  5  4  2  0
  4 24  1  0
  6  5  1  0
  7  5  1  0
  6 10  1  0
  8  7  1  0
  9  8  1  0
  8 11  2  0
  8 15  1  0
 10  9  2  0
  9 12  1  0
 10 25  1  0
 12 13  1  0
 12 14  2  0
 13 16  1  0
 13 26  1  0
 15 19  1  0
 16 17  1  0
 16 27  1  0
 16 28  1  0
 17 18  1  0
 17 29  1  0
 17 30  1  0
 18 31  1  0
 18 32  1  0
 18 33  1  0
 19 20  1  0
 19 34  1  0
 19 35  1  0
 20 36  1  0
 20 37  1  0
 20 38  1  0
M  END
>  <MOL_ID>
molbank-2024-M1870-s002

>  <DOI>
10.3390/M1870

$$$$

File : molbank-2024-M1870-s002-mod.mol

 38 39  0  0  0  0  0  0  0  0999 V2000
    1.1634    3.1576    0.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1785    1.7833    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0126    1.0758    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2165    1.7473    0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2537    3.1400    0.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0552    3.8580    0.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4820    3.7194   -0.0219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5974    5.0944    0.8172 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0839    6.0490    0.4600 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0126    5.3243    0.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7908    5.8547    0.3834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0554    7.5096    0.5284 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0848    8.1748    0.2565 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0613    8.1245    0.8310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6910    4.7734    2.3921 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1134    9.6379    0.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5162   10.1376   -0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5461   11.6656    0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7912    4.0764    2.9803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5626    3.9416    4.4871 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    3.7037    0.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1199    1.2546   -0.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1404    1.1880    0.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9426    5.8283   -0.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8865    7.6848    0.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6065   10.0489   -0.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1448    9.9595    1.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2361    9.7266    0.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7744    9.8160   -1.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2879   11.9872    1.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5455   12.0216   -0.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8262   12.0767   -0.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7114    4.6324    2.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8730    3.0849    2.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4018    3.4100    4.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6425    3.3856    4.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4808    4.9331    4.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  1  6  2  0
  1 21  1  0
  2  3  2  0
  2 22  1  0
  4  3  1  0
  3 23  1  0
  5  4  2  0
  4 24  1  0
  6  5  1  0
  7  5  1  0
  6 10  1  0
  8  7  1  0
  9  8  1  0
  8 11  2  0
  8 15  1  0
 10  9  2  0
  9 12  1  0
 10 25  1  0
 12 13  1  0
 12 14  2  0
 13 16  1  0
 13 26  1  0
 15 19  1  0
 16 17  1  0
 16 27  1  0
 16 28  1  0
 17 18  1  0
 17 29  1  0
 17 30  1  0
 18 31  1  0
 18 32  1  0
 18 33  1  0
 19 20  1  0
 19 34  1  0
 19 35  1  0
 20 36  1  0
 20 37  1  0
 20 38  1  0
M  END
>  <MOL_ID>
molbank-2024-M1870-s002-mod

>  <DOI>
10.3390/M1870

$$$$

File : molbank-2024-M1868-s002.mol

 58 60  0  0  0  0  0  0  0  0999 V2000
   -7.2904   -0.3566    0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3804   -1.3361    0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0772   -1.0378    0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6840    0.2401    0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5940    1.2195    0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8972    0.9212    0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4499    0.5226    0.0299 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9940    1.7037    0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8335    2.7442    0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2007    2.4974    0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5106   -0.3262    0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1935    0.4867    0.0110 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.6571    1.7012    0.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0378    0.0697   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0858    0.9900   -0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4069    0.5425   -0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6798   -0.8253   -0.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6318   -1.7457   -0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3107   -1.2982   -0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8141   -2.2859   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2082   -2.6166   -1.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3681   -3.5577    0.7078 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7928    2.4581    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7054    2.9517    1.4393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9077    3.2012   -0.7230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6466   -1.8170    0.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3627   -0.6021   -0.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7039   -2.3874   -0.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3285   -1.8436    0.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6460    1.7271    0.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4494    3.7750    0.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9305    3.3204    0.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0324    2.6066    0.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2334    1.2683   -0.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7216   -1.1782   -0.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8471   -2.8244   -0.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6880   -1.8495    0.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0445   -3.3509   -1.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5341   -1.6871   -1.9534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3343   -3.0530   -1.9685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2038   -4.2929    0.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0808   -3.3162    1.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5057   -3.9933    0.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1754    2.6456   -0.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4876    4.0431    1.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1093    2.4086    1.9685 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6736    2.7641    1.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6908    4.2929   -0.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9711    2.8409   -1.7741 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8753    3.0130   -0.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7252   -2.0917    0.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1659   -2.2305   -0.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1502   -2.2370    0.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2216   -1.1421    0.0299 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5553   -0.3721    0.0299 B   0  5  0  0  0  0  0  0  0  0  0  0
    7.2747    1.1421    0.0299 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.3619   -0.7439    1.2880 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.3627   -0.7443   -1.2276 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  6  1  1  0
  1 27  1  0
  2  3  1  0
  2 28  1  0
  3  4  2  0
  3 29  1  0
  4  5  1  0
  4  7  1  0
  5  6  2  0
 10  5  1  0
  6 30  1  0
  7  8  1  0
  7 11  1  0
  8  9  1  0
 13  8  2  0
  9 10  2  0
  9 31  1  0
 10 32  1  0
 11 12  2  0
 11 26  1  0
 12 13  1  0
 12 14  1  0
 13 33  1  0
 14 15  1  0
 14 19  2  0
 15 16  2  0
 15 23  1  0
 16 17  1  0
 16 34  1  0
 17 18  2  0
 17 35  1  0
 18 19  1  0
 18 36  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 37  1  0
 21 38  1  0
 21 39  1  0
 21 40  1  0
 22 41  1  0
 22 42  1  0
 22 43  1  0
 23 24  1  0
 23 25  1  0
 23 44  1  0
 24 45  1  0
 24 46  1  0
 24 47  1  0
 25 48  1  0
 25 49  1  0
 25 50  1  0
 26 51  1  0
 26 52  1  0
 26 53  1  0
 54 55  1  0
 55 56  1  0
 55 57  1  0
 55 58  1  0
M  CHG  2  12   1  55  -1
M  END
>  <MOL_ID>
molbank-2024-M1868-s002

>  <DOI>
10.3390/M1868

$$$$

File : molbank-2024-M1868-s002-mod.mol

 58 60  0  0  0  0  0  0  0  0999 V2000
   -6.5748    3.7774   -2.7895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4295    3.3713   -3.4574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2811    3.0641   -2.7575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2648    3.1611   -1.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4234    3.5722   -0.6923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5803    3.8798   -1.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1132    2.8536   -0.6620 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0947    2.9482    0.7141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2828    3.3725    1.4468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4138    3.6761    0.7708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8850    2.4473   -1.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1278    2.2820    0.0123 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.8300    2.5820    1.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1905    1.8685   -0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4984    0.5123    0.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8168    0.1041    0.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8312    1.0393   -0.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5307    2.3874   -0.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2156    2.8060   -0.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8897    4.2752   -0.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5302    5.0050    0.9990 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4359    4.8480   -1.4927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6058   -0.5077    0.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5358   -1.4606   -1.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4431   -1.3031    1.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4521    2.2159   -2.4748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4673    4.0150   -3.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4368    3.2945   -4.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3942    2.7487   -3.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4746    4.1962   -0.9001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2592    3.4434    2.5242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2998    3.9910    1.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4690    2.5430    2.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0567   -0.9474    0.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8614    0.7157   -0.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3264    3.1136   -0.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1915    4.4098   -0.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2944    6.0676    0.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1410    4.5969    1.9318 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6113    4.8704    0.9666 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9796    4.3281   -2.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2002    5.9106   -1.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5171    4.7134   -1.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5703    0.0000    0.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4287   -1.9684   -1.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3345   -2.1984   -0.9441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6517   -0.8940   -1.9443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4930   -0.6243    2.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2418   -2.0409    1.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5214   -1.8109    1.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7755    1.2260   -2.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9015    2.9721   -3.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3660    2.2823   -2.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5426   11.0676    8.6266 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.5240   12.4375    8.6341 B   0  5  0  0  0  0  0  0  0  0  0  0
   10.8093   12.9117    8.6244 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8614   12.8913    7.5242 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8828   12.8793    9.7613 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  6  1  1  0
  1 27  1  0
  2  3  1  0
  2 28  1  0
  3  4  2  0
  3 29  1  0
  4  5  1  0
  4  7  1  0
  5  6  2  0
 10  5  1  0
  6 30  1  0
  7  8  1  0
  7 11  1  0
  8  9  1  0
 13  8  2  0
  9 10  2  0
  9 31  1  0
 10 32  1  0
 11 12  2  0
 11 26  1  0
 12 13  1  0
 12 14  1  0
 13 33  1  0
 14 15  1  0
 14 19  2  0
 15 16  2  0
 15 23  1  0
 16 17  1  0
 16 34  1  0
 17 18  2  0
 17 35  1  0
 18 19  1  0
 18 36  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 37  1  0
 21 38  1  0
 21 39  1  0
 21 40  1  0
 22 41  1  0
 22 42  1  0
 22 43  1  0
 23 24  1  0
 23 25  1  0
 23 44  1  0
 24 45  1  0
 24 46  1  0
 24 47  1  0
 25 48  1  0
 25 49  1  0
 25 50  1  0
 26 51  1  0
 26 52  1  0
 26 53  1  0
 54 55  1  0
 55 56  1  0
 55 57  1  0
 55 58  1  0
M  CHG  2  12   1  55  -1
M  END
>  <MOL_ID>
molbank-2024-M1868-s002-mod

>  <DOI>
10.3390/M1868

$$$$

File : molbank-2024-M1867-s002.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 39 2 0 0
M  V30 BEGIN ATOM
M  V30 1 S -1.387033 2.711329 0.000000 0
M  V30 2 S -2.794689 1.839349 0.000000 0
M  V30 3 O -0.606147 0.664870 0.000000 0
M  V30 4 S 1.505053 1.973412 0.000000 0
M  V30 5 S 0.071614 2.756017 0.000000 0
M  V30 6 C -2.039012 0.620182 0.000000 0
M  V30 7 C -2.065366 1.447475 0.000000 0
M  V30 8 C -1.361251 1.884037 0.000000 0
M  V30 9 C -2.820470 2.666642 0.000000 0
M  V30 10 C -2.116928 3.102631 0.000000 0
M  V30 11 C -0.631928 1.492735 0.000000 0
M  V30 12 C 0.071614 1.928724 0.000000 0
M  V30 13 C 0.801511 1.537422 0.000000 0
M  V30 14 C 1.505053 2.800704 0.000000 0
M  V30 15 C 0.801511 3.192006 0.000000 0
M  V30 16 C 0.827292 0.710131 0.000000 0
M  V30 17 O -2.743127 0.184193 0.000000 0
M  V30 18 C -4.839429 -1.115183 0.000000 0
M  V30 19 C -4.813648 -1.936746 0.000000 0
M  V30 20 C -4.088908 -2.325756 0.000000 0
M  V30 21 C -3.390522 -1.892631 0.000000 0
M  V30 22 C -3.416304 -1.070495 0.000000 0
M  V30 23 C -4.140471 -0.682058 0.000000 0
M  V30 24 C -2.717345 -0.637370 0.000000 0
M  V30 25 O -5.512606 -2.369871 0.000000 0
M  V30 26 C -5.486825 -3.192006 0.000000 0
M  V30 27 O 1.541719 0.297630 0.000000 0
M  V30 28 C 3.339532 -1.391329 0.000000 0
M  V30 29 C 4.126147 -1.154141 0.000000 0
M  V30 30 C 4.314064 -0.353204 0.000000 0
M  V30 31 C 3.714793 0.209401 0.000000 0
M  V30 32 C 2.928178 -0.027787 0.000000 0
M  V30 33 C 2.740261 -0.828724 0.000000 0
M  V30 34 C 2.328906 0.534817 0.000000 0
M  V30 35 O 4.725418 -1.716745 0.000000 0
M  V30 36 C 5.512606 -1.478985 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 25 26
M  V30 2 2 22 23
M  V30 3 1 22 24
M  V30 4 1 21 22
M  V30 5 2 20 21
M  V30 6 1 19 20
M  V30 7 1 19 25
M  V30 8 2 18 19
M  V30 9 1 18 23
M  V30 10 1 17 24
M  V30 11 1 6 17
M  V30 12 1 35 36
M  V30 13 2 32 33
M  V30 14 1 32 34
M  V30 15 1 31 32
M  V30 16 2 30 31
M  V30 17 1 29 30
M  V30 18 1 29 35
M  V30 19 2 28 29
M  V30 20 1 28 33
M  V30 21 1 27 34
M  V30 22 1 16 27
M  V30 23 1 6 7
M  V30 24 2 7 8
M  V30 25 1 8 1
M  V30 26 1 7 2
M  V30 27 1 2 9
M  V30 28 1 1 10
M  V30 29 1 9 10
M  V30 30 1 8 11
M  V30 31 1 11 12
M  V30 32 1 11 3
M  V30 33 2 12 13
M  V30 34 1 13 4
M  V30 35 1 4 14
M  V30 36 1 14 15
M  V30 37 1 15 5
M  V30 38 1 5 12
M  V30 39 1 13 16
M  V30 END BOND
M  V30 BEGIN SGROUP
M  V30 1 SUP 1 ATOMS=(10 17 18 19 20 21 22 23 24 25 26) XBONDS=(1 11) -
M  V30 LABEL="^OPMB" CSTATE=(4 11 0.704115 0.435990 0)
M  V30 2 SUP 2 ATOMS=(10 27 28 29 30 31 32 33 34 35 36) XBONDS=(1 22) -
M  V30 LABEL=OPMB CSTATE=(4 22 -0.714427 0.412501 0)
M  V30 END SGROUP
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2024-M1867-s002

>  <DOI>
10.3390/M1867

$$$$

File : molbank-2024-M1867-s002-mod.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 39 2 0 0
M  V30 BEGIN ATOM
M  V30 1 S -1.387033 2.711329 0.000000 0
M  V30 2 S -2.794689 1.839349 0.000000 0
M  V30 3 O -0.606147 0.664870 0.000000 0
M  V30 4 S 1.505053 1.973412 0.000000 0
M  V30 5 S 0.071614 2.756017 0.000000 0
M  V30 6 C -2.039012 0.620182 0.000000 0
M  V30 7 C -2.065366 1.447475 0.000000 0
M  V30 8 C -1.361251 1.884037 0.000000 0
M  V30 9 C -2.820470 2.666642 0.000000 0
M  V30 10 C -2.116928 3.102631 0.000000 0
M  V30 11 C -0.631928 1.492735 0.000000 0
M  V30 12 C 0.071614 1.928724 0.000000 0
M  V30 13 C 0.801511 1.537422 0.000000 0
M  V30 14 C 1.505053 2.800704 0.000000 0
M  V30 15 C 0.801511 3.192006 0.000000 0
M  V30 16 C 0.827292 0.710131 0.000000 0
M  V30 17 O -2.743127 0.184193 0.000000 0
M  V30 18 C -4.839429 -1.115183 0.000000 0
M  V30 19 C -4.813648 -1.936746 0.000000 0
M  V30 20 C -4.088908 -2.325756 0.000000 0
M  V30 21 C -3.390522 -1.892631 0.000000 0
M  V30 22 C -3.416304 -1.070495 0.000000 0
M  V30 23 C -4.140471 -0.682058 0.000000 0
M  V30 24 C -2.717345 -0.637370 0.000000 0
M  V30 25 O -5.512606 -2.369871 0.000000 0
M  V30 26 C -5.486825 -3.192006 0.000000 0
M  V30 27 O 1.541719 0.297630 0.000000 0
M  V30 28 C 3.339532 -1.391329 0.000000 0
M  V30 29 C 4.126147 -1.154141 0.000000 0
M  V30 30 C 4.314064 -0.353204 0.000000 0
M  V30 31 C 3.714793 0.209401 0.000000 0
M  V30 32 C 2.928178 -0.027787 0.000000 0
M  V30 33 C 2.740261 -0.828724 0.000000 0
M  V30 34 C 2.328906 0.534817 0.000000 0
M  V30 35 O 4.725418 -1.716745 0.000000 0
M  V30 36 C 5.512606 -1.478985 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 25 26
M  V30 2 2 22 23
M  V30 3 1 22 24
M  V30 4 1 21 22
M  V30 5 2 20 21
M  V30 6 1 19 20
M  V30 7 1 19 25
M  V30 8 2 18 19
M  V30 9 1 18 23
M  V30 10 1 17 24
M  V30 11 1 6 17
M  V30 12 1 35 36
M  V30 13 2 32 33
M  V30 14 1 32 34
M  V30 15 1 31 32
M  V30 16 2 30 31
M  V30 17 1 29 30
M  V30 18 1 29 35
M  V30 19 2 28 29
M  V30 20 1 28 33
M  V30 21 1 27 34
M  V30 22 1 16 27
M  V30 23 1 6 7
M  V30 24 2 7 8
M  V30 25 1 8 1
M  V30 26 1 7 2
M  V30 27 1 2 9
M  V30 28 1 1 10
M  V30 29 1 9 10
M  V30 30 1 8 11
M  V30 31 1 11 12
M  V30 32 1 11 3
M  V30 33 2 12 13
M  V30 34 1 13 4
M  V30 35 1 4 14
M  V30 36 1 14 15
M  V30 37 1 15 5
M  V30 38 1 5 12
M  V30 39 1 13 16
M  V30 END BOND
M  V30 BEGIN SGROUP
M  V30 1 SUP 1 ATOMS=(10 17 18 19 20 21 22 23 24 25 26) XBONDS=(1 11) -
M  V30 LABEL="^OPMB" CSTATE=(4 11 0.704115 0.435990 0)
M  V30 2 SUP 2 ATOMS=(10 27 28 29 30 31 32 33 34 35 36) XBONDS=(1 22) -
M  V30 LABEL=OPMB CSTATE=(4 22 -0.714427 0.412501 0)
M  V30 END SGROUP
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2024-M1867-s002-mod

>  <DOI>
10.3390/M1867

$$$$

File : molbank-2024-M1866-s002.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C -1.761648 0.618682 0.000000 0
M  V30 2 C -1.047270 1.031271 0.000000 0
M  V30 3 C -0.332792 0.618682 0.000000 0
M  V30 4 C 0.381688 1.031271 0.000000 0
M  V30 5 C 1.096068 0.618682 0.000000 0
M  V30 6 C 1.096068 -0.206194 0.000000 0
M  V30 7 C 1.810547 -0.618681 0.000000 0
M  V30 8 C 2.525025 -0.206194 0.000000 0
M  V30 9 C 2.525025 0.618682 0.000000 0
M  V30 10 C 1.810547 1.031271 0.000000 0
M  V30 11 O 3.309603 -0.461186 0.000000 0
M  V30 12 C 3.794489 0.206195 0.000000 0
M  V30 13 N 3.309603 0.873676 0.000000 0
M  V30 14 O 4.619463 0.206195 0.000000 0
M  V30 15 O -1.047270 1.856245 0.000000 0
M  V30 16 C -2.476127 1.031271 0.000000 0
M  V30 17 C -3.190607 0.618682 0.000000 0
M  V30 18 C -3.190607 -0.206194 0.000000 0
M  V30 19 C -2.476127 -0.618681 0.000000 0
M  V30 20 C -1.761648 -0.206194 0.000000 0
M  V30 21 O -3.905085 1.031271 0.000000 0
M  V30 22 C -4.619463 0.618682 0.000000 0
M  V30 23 O -3.905085 -0.618681 0.000000 0
M  V30 24 C -4.619463 -0.206194 0.000000 0
M  V30 25 O -2.476127 -1.443658 0.000000 0
M  V30 26 C -3.190607 -1.856245 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 2 3 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 2 6 7
M  V30 7 1 7 8
M  V30 8 2 8 9
M  V30 9 1 9 10
M  V30 10 2 10 5
M  V30 11 1 8 11
M  V30 12 1 11 12
M  V30 13 1 12 13
M  V30 14 1 13 9
M  V30 15 2 12 14
M  V30 16 2 2 15
M  V30 17 2 1 16
M  V30 18 1 16 17
M  V30 19 2 17 18
M  V30 20 1 18 19
M  V30 21 2 19 20
M  V30 22 1 20 1
M  V30 23 1 17 21
M  V30 24 1 21 22
M  V30 25 1 18 23
M  V30 26 1 23 24
M  V30 27 1 19 25
M  V30 28 1 25 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2024-M1866-s002

>  <DOI>
10.3390/M1866

$$$$

File : molbank-2024-M1866-s002-mod.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C  -0.016873 1.393101 0.009701 0
M  V30 2 C  -1.305145 2.115368 0.019717 0
M  V30 3 C  -1.323553 3.576640 0.027747 0
M  V30 4 C  -2.502504 4.237617 0.036913 0
M  V30 5 C  -2.521016 5.707120 0.044988 0
M  V30 6 C  -1.317675 6.424876 0.048991 0
M  V30 7 C  -1.333926 7.800959 0.050262 0
M  V30 8 C  -2.543584 8.484498 0.060098 0
M  V30 9 C  -3.747483 7.774885 0.061979 0
M  V30 10 C  -3.740112 6.393228 0.054480 0
M  V30 11 O  -2.855197 9.803003 0.069132 0
M  V30 12 C  -4.190274 9.941877 0.076485 0
M  V30 13 N  -4.769371 8.725018 0.072408 0
M  V30 14 O  -4.785404 11.002142 0.085079 0
M  V30 15 O  -2.352044 1.493204 0.021284 0
M  V30 16 C  0.002075 -0.004068 0.002017 0
M  V30 17 C  1.208913 -0.677590 -0.013123 0
M  V30 18 C  2.405359 0.035076 -0.021181 0
M  V30 19 C  2.389178 1.427601 -0.013550 0
M  V30 20 C  1.184984 2.105827 0.002054 0
M  V30 21 O  1.228022 -2.037423 -0.020608 0
M  V30 22 C  -0.035927 -2.704058 -0.012120 0
M  V30 23 O  3.590630 -0.629443 -0.036969 0
M  V30 24 C  4.143582 -0.939434 -1.317669 0
M  V30 25 O  3.559264 2.120712 -0.021451 0
M  V30 26 C  3.468604 3.546808 -0.012900 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 17 2 1 16
M  V30 22 1 20 1
M  V30 2 1 2 3
M  V30 16 2 2 15
M  V30 3 2 3 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 10 2 10 5
M  V30 6 2 6 7
M  V30 7 1 7 8
M  V30 8 2 8 9
M  V30 11 1 8 11
M  V30 9 1 9 10
M  V30 14 1 13 9
M  V30 12 1 11 12
M  V30 13 1 12 13
M  V30 15 2 12 14
M  V30 18 1 16 17
M  V30 19 2 17 18
M  V30 23 1 17 21
M  V30 20 1 18 19
M  V30 25 1 18 23
M  V30 21 2 19 20
M  V30 27 1 19 25
M  V30 24 1 21 22
M  V30 26 1 23 24
M  V30 28 1 25 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2024-M1866-s002-mod

>  <DOI>
10.3390/M1866

$$$$

File : molbank-2024-M1865-s008.mol

 34 39  0  0  0  0  0  0  0  0999 V2000
   -2.3168    0.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3168    0.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6413   -0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9657    0.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9657    0.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6413    1.2359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2902    1.2359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3852    0.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3852    0.0658    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2902   -0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0607   -0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7362    0.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7362    0.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0607    1.2359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0607    2.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7362    2.4059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4117    2.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4117    1.2359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9914    2.5378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6741    3.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8984    3.1689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0672    1.8895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6413   -1.1041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1477   -2.0141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3677   -2.0141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1837   -1.4626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2367   -2.5601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6269   -3.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4129   -3.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6367   -2.5472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3810   -2.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7588   -1.9805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9923   -0.3241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9923   -1.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
  4 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14  8  1  0
 15 14  1  0
 16 15  2  0
 17 16  1  0
 18 17  2  0
 13 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
  8 22  1  4
  3 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 31 30  1  0
 31 32  1  0
 32 27  1  0
  2 33  1  0
 33 34  1  0
M  END
>  <MOL_ID>
molbank-2024-M1865-s008

>  <DOI>
10.3390/M1865

$$$$

File : molbank-2024-M1865-s008-mod.mol

 34 39  0  0  0  0  0  0  0  0999 V2000
   -1.7844   -4.0301   -2.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6694   -4.7235   -1.6539 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3540   -4.0411   -1.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2611   -2.6694   -0.8025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8497   -1.9848   -1.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8708   -2.6670   -1.8928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9895   -0.4976   -1.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3340   -0.5220   -0.3264 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3892   -1.9720   -0.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3706    0.1553    0.4681 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4950    1.5998   -0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1352    2.2552    0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0184    1.5042    0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2744    2.1159    0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3216    3.4996    0.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1434    4.2623    0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0986    3.6494    0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4727    5.5737    0.0294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8627    5.6242   -0.3546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3826    4.3383    0.0427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2980   -0.3762    0.9816 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4504   -4.7180   -0.5715 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4026   -5.2461    0.7554 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6955   -5.9579    1.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5717   -6.0081    0.2226 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8782   -6.5388    2.2621 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1320   -7.2394    2.5822 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6510   -6.7126    3.9249 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6086   -6.7995    4.8994 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4612   -6.0003    4.6018 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8322   -6.4858    3.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5768   -6.0657   -1.8523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6671   -6.6989   -2.5248 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
  4 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14  8  1  0
 15 14  1  0
 16 15  2  0
 17 16  1  0
 18 17  2  0
 13 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
  8 22  1  0
  3 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 31 30  1  0
 31 32  1  0
 32 27  1  0
  2 33  1  0
 33 34  1  0
M  END
>  <MOL_ID>
molbank-2024-M1865-s008-mod

>  <DOI>
10.3390/M1865

$$$$

File : molbank-2024-M1865-s007.mol

 34 39  0  0  0  0  0  0  0  0999 V2000
   -2.3168    0.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3168    0.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6413   -0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9657    0.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9657    0.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6413    1.2359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2902    1.2359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3852    0.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3852    0.0658    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2902   -0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0607   -0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7362    0.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7362    0.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0607    1.2359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0607    2.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7362    2.4059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4117    2.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4117    1.2359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9914    2.5378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6741    3.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8984    3.1689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0672    1.8895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6413   -1.1041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1477   -2.0141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3677   -2.0141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1837   -1.4626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2367   -2.5601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6269   -3.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4129   -3.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6367   -2.5472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3810   -2.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7588   -1.9805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9923   -0.3241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9923   -1.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
  4 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14  8  1  0
 15 14  1  0
 16 15  2  0
 17 16  1  0
 18 17  2  0
 13 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
  8 22  1  4
  3 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 31 30  1  0
 31 32  1  0
 32 27  1  0
  2 33  1  0
 33 34  1  0
M  END
>  <MOL_ID>
molbank-2024-M1865-s007

>  <DOI>
10.3390/M1865

$$$$

File : molbank-2024-M1865-s007-mod.mol

 34 39  0  0  0  0  0  0  0  0999 V2000
   -1.7900   -4.0272   -2.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6724   -4.7206   -1.6605 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3543   -4.0389   -1.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2620   -2.6675   -0.8111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8514   -1.9828   -1.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8759   -2.6645   -1.8899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9903   -0.4959   -1.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3340   -0.5207   -0.3288 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3907   -1.9714   -0.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3703    0.1550    0.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4951    1.6001   -0.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1352    2.2554    0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0184    1.5044    0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2746    2.1157    0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    3.4995    0.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1440    4.2622    0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0982    3.6495    0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4734    5.5736    0.0270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8640    5.6243   -0.3545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3834    4.3380    0.0420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2977   -0.3766    0.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4532   -4.7162   -0.5896 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5423   -4.8318   -1.5075 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6619   -5.6079   -0.8633 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5393   -6.0214    0.2703 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7995   -5.8426   -1.5468 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8999   -6.5978   -0.9322 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2788   -7.7582   -1.8577 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5935   -7.2116   -3.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3521   -6.5231   -3.8241 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9605   -5.3535   -2.9229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5804   -6.0625   -1.8614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6742   -6.6952   -2.5286 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
  4 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14  8  1  0
 15 14  1  0
 16 15  2  0
 17 16  1  0
 18 17  2  0
 13 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
  8 22  1  0
  3 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 31 30  1  0
 31 32  1  0
 32 27  1  0
  2 33  1  0
 33 34  1  0
M  END
>  <MOL_ID>
molbank-2024-M1865-s007-mod

>  <DOI>
10.3390/M1865

$$$$

File : molbank-2024-M1865-s006.mol

 33 38  0  0  0  0  0  0  0  0999 V2000
   -2.3168    0.8385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3168    0.0585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6413   -0.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9657    0.0585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9657    0.8385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6413    1.2285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2902    1.2285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3852    0.8385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3852    0.0585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2902   -0.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0607   -0.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7362    0.0585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7362    0.8385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0607    1.2285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0607    2.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7362    2.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4117    2.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4117    1.2285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9914    2.5304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6741    3.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8984    3.1615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0672    1.8821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6413   -1.1115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1477   -2.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3677   -2.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1837   -1.4699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2367   -2.5675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6269   -3.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3898   -3.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4714   -2.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7588   -1.9878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9923   -0.3315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9923   -1.1115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
  4 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14  8  1  0
 15 14  1  0
 16 15  2  0
 17 16  1  0
 18 17  2  0
 13 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
  8 22  1  4
  3 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 27  1  0
  2 32  1  0
 32 33  1  0
M  END
>  <MOL_ID>
molbank-2024-M1865-s006

>  <DOI>
10.3390/M1865

$$$$

File : molbank-2024-M1865-s006-mod.mol

 33 38  0  0  0  0  0  0  0  0999 V2000
   -1.7911   -4.0272   -2.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6735   -4.7205   -1.6599 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3539   -4.0390   -1.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2617   -2.6674   -0.8114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8519   -1.9827   -1.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8764   -2.6644   -1.8895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9907   -0.4958   -1.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3339   -0.5206   -0.3293 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3907   -1.9714   -0.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3705    0.1550    0.4667 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4950    1.6001   -0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1351    2.2554    0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0184    1.5044    0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2746    2.1156    0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    3.4994    0.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1440    4.2622    0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0981    3.6494    0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4734    5.5735    0.0282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8641    5.6244   -0.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3835    4.3379    0.0432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2974   -0.3766    0.9816 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4529   -4.7163   -0.5905 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5414   -4.8328   -1.5090 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6612   -5.6090   -0.8652 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5392   -6.0218    0.2687 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7983   -5.8444   -1.5494 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9644   -6.5841   -1.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0295   -6.5773   -2.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6238   -5.3512   -3.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0762   -5.4084   -2.9300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5820   -6.0625   -1.8600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6765   -6.6953   -2.5261 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
  4 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14  8  1  0
 15 14  1  0
 16 15  2  0
 17 16  1  0
 18 17  2  0
 13 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
  8 22  1  0
  3 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 27  1  0
  2 32  1  0
 32 33  1  0
M  END
>  <MOL_ID>
molbank-2024-M1865-s006-mod

>  <DOI>
10.3390/M1865

$$$$

File : molbank-2024-M1865-s005.mol

 41 47  0  0  0  0  0  0  0  0999 V2000
   -2.3168    1.5140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3168    0.7340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6413    0.3440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9657    0.7340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9657    1.5140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6413    1.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2902    1.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3852    1.5140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3852    0.7340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2902    0.3440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0607    0.3440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7362    0.7340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7362    1.5140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0607    1.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0607    2.6840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7362    3.0740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4117    2.6840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4117    1.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9914    3.2060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6741    3.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8984    3.8370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0672    2.5576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6413   -0.4360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1477   -1.3460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3677   -1.3460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1837   -0.7944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2367   -1.8920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7882   -1.3404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5417   -1.5423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0932   -0.9908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8914   -0.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1379   -0.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5864   -0.5870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6267   -2.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2367   -3.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6267   -3.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4067   -3.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7967   -3.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4067   -2.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9923    0.3440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9923   -0.4360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
  4 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14  8  1  0
 15 14  1  0
 16 15  2  0
 17 16  1  0
 18 17  2  0
 13 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
  8 22  1  4
  3 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 28  1  0
 27 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 34  1  0
  2 40  1  0
 40 41  1  0
M  END
>  <MOL_ID>
molbank-2024-M1865-s005

>  <DOI>
10.3390/M1865

$$$$

File : molbank-2024-M1865-s005-mod.mol

 41 47  0  0  0  0  0  0  0  0999 V2000
   -1.2728   -2.6783   -1.6837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3099   -3.6056   -1.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8815   -3.1741   -0.7491 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1081   -1.8182   -0.5430 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1472   -0.9001   -0.9110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0419   -1.3324   -1.4786 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3531    0.5787   -0.7145 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4985    0.8284    0.2719 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6580    0.0336   -0.1458 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4071   -1.3957    0.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8694    0.4559    0.5745 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2774    1.8433    0.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0999    2.7822    0.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8122    2.3040    0.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7255    3.1770    0.3658 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9848    4.5369    0.3710 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2991    5.0212    0.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3720    4.1499    0.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2679    6.3729    0.2994 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9010    6.7312    0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1380    5.5887    0.4478 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1904    0.5208    1.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8292   -4.0815   -0.3915 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8038   -4.4248   -1.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7640   -5.4356   -0.8061 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6429   -5.8039    0.3431 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7571   -5.9302   -1.5713 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9644   -5.4264   -2.8612 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1102   -4.6957   -3.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3118   -4.2005   -4.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3745   -4.4321   -5.4105 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2325   -5.1593   -5.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0273   -5.6612   -3.8588 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5818   -6.9479   -1.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5265   -8.2198   -1.6309 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3416   -9.2213   -1.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2123   -8.9584   -0.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2697   -7.6929    0.4554 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4607   -6.6858   -0.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5293   -4.9325   -1.5217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7766   -5.3013   -2.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
  4 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14  8  1  0
 15 14  1  0
 16 15  2  0
 17 16  1  0
 18 17  2  0
 13 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
  8 22  1  0
  3 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 28  1  0
 27 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 34  1  0
  2 40  1  0
 40 41  1  0
M  END
>  <MOL_ID>
molbank-2024-M1865-s005-mod

>  <DOI>
10.3390/M1865

$$$$

File : molbank-2024-M1865-s004.mol

 37 41  0  0  0  0  0  0  0  0999 V2000
   -2.3168    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3168    0.3342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6413   -0.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9657    0.3342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9657    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6413    1.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2902    1.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3852    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3852    0.3342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2902   -0.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0607   -0.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7362    0.3342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7362    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0607    1.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0607    2.2843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7362    2.6743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4117    2.2843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4117    1.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9914    2.8062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6741    3.5188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8984    3.4373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0672    2.1579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6413   -0.8357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1477   -1.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3677   -1.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1837   -1.1942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2367   -2.2917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7882   -1.7402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5683   -1.7402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1198   -1.1886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8998   -1.1886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6267   -2.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4067   -2.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9583   -3.5188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7383   -3.5188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9923   -0.0557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9923   -0.8357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
  4 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14  8  1  0
 15 14  1  0
 16 15  2  0
 17 16  1  0
 18 17  2  0
 13 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
  8 22  1  4
  3 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 27 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
  2 36  1  0
 36 37  1  0
M  END
>  <MOL_ID>
molbank-2024-M1865-s004

>  <DOI>
10.3390/M1865

$$$$

File : molbank-2024-M1865-s004-mod.mol

 37 41  0  0  0  0  0  0  0  0999 V2000
   -1.7899   -4.0274   -2.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6728   -4.7209   -1.6598 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3530   -4.0395   -1.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2606   -2.6680   -0.8090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8522   -1.9831   -1.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8759   -2.6647   -1.8904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9912   -0.4961   -1.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3336   -0.5214   -0.3293 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3891   -1.9718   -0.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3709    0.1547    0.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4950    1.6001   -0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1351    2.2554    0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0184    1.5043    0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2745    2.1154    0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3224    3.4991    0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1443    4.2620    0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0980    3.6494    0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4741    5.5733    0.0221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8636    5.6223   -0.3638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3836    4.3375    0.0370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2970   -0.3764    0.9818 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4513   -4.7168   -0.5860 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5417   -4.8322   -1.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6604   -5.6086   -0.8570 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5363   -6.0223    0.2763 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7989   -5.8431   -1.5390 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9489   -5.3434   -2.9080 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5595   -3.9409   -2.8749 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7162   -3.4190   -4.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3268   -2.0165   -4.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8865   -6.5978   -0.9115 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7067   -8.0890   -1.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8426   -8.8772   -0.5473 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6628  -10.3685   -0.8385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5802   -6.0626   -1.8614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6727   -6.6950   -2.5310 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
  4 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14  8  1  0
 15 14  1  0
 16 15  2  0
 17 16  1  0
 18 17  2  0
 13 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
  8 22  1  0
  3 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 27 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
  2 36  1  0
 36 37  1  0
M  END
>  <MOL_ID>
molbank-2024-M1865-s004-mod

>  <DOI>
10.3390/M1865

$$$$

File : molbank-2024-M1865-s003.mol

 33 37  0  0  0  0  0  0  0  0999 V2000
   -2.3168    0.8385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3168    0.0585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6413   -0.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9657    0.0585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9657    0.8385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6413    1.2285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2902    1.2285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3852    0.8385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3852    0.0585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2902   -0.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0607   -0.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7362    0.0585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7362    0.8385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0607    1.2285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0607    2.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7362    2.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4117    2.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4117    1.2285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9914    2.5304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6741    3.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8984    3.1615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0672    1.8821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6413   -1.1115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1477   -2.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3677   -2.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1837   -1.4699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2367   -2.5675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7882   -2.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5683   -2.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6267   -3.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4067   -3.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9923   -0.3315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9923   -1.1115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
  4 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14  8  1  0
 15 14  1  0
 16 15  2  0
 17 16  1  0
 18 17  2  0
 13 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
  8 22  1  4
  3 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 27 30  1  0
 30 31  1  0
  2 32  1  0
 32 33  1  0
M  END
>  <MOL_ID>
molbank-2024-M1865-s003

>  <DOI>
10.3390/M1865

$$$$

File : molbank-2024-M1865-s003-mod.mol

 33 37  0  0  0  0  0  0  0  0999 V2000
   -1.7899   -4.0274   -2.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6728   -4.7209   -1.6598 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3530   -4.0395   -1.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2606   -2.6680   -0.8090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8522   -1.9831   -1.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8759   -2.6647   -1.8904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9912   -0.4961   -1.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3336   -0.5214   -0.3293 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3891   -1.9718   -0.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3709    0.1547    0.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4950    1.6001   -0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1351    2.2554    0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0184    1.5043    0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2745    2.1154    0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3224    3.4991    0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1443    4.2620    0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0980    3.6494    0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4741    5.5733    0.0221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8636    5.6223   -0.3638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3836    4.3375    0.0370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2970   -0.3764    0.9818 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4513   -4.7168   -0.5860 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5417   -4.8322   -1.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6604   -5.6086   -0.8570 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5363   -6.0223    0.2763 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7989   -5.8431   -1.5390 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8865   -6.5978   -0.9115 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7067   -8.0890   -1.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9489   -5.3434   -2.9080 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5595   -3.9409   -2.8749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5802   -6.0626   -1.8614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6727   -6.6950   -2.5310 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
  4 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14  8  1  0
 15 14  1  0
 16 15  2  0
 17 16  1  0
 18 17  2  0
 13 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
  8 22  1  0
  3 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 27 30  1  0
 30 31  1  0
  2 32  1  0
 32 33  1  0
M  END
>  <MOL_ID>
molbank-2024-M1865-s003-mod

>  <DOI>
10.3390/M1865

$$$$

File : molbank-2024-M1865-s002.mol

 29 33  0  0  0  0  0  0  0  0999 V2000
   -2.3168    0.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3168   -0.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6413   -0.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9657   -0.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9657    0.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6413    0.8892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2902    0.8892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3852    0.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3852   -0.2807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2902   -0.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0607   -0.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7362   -0.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7362    0.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0607    0.8892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0607    1.6692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7362    2.0593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4117    1.6692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4117    0.8892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9914    2.1912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6741    2.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8984    2.8222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0672    1.5428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6413   -1.4507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1477   -2.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3677   -2.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1837   -1.8092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2367   -2.9068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9923   -0.6707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9923   -1.4507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
  4 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14  8  1  0
 15 14  1  0
 16 15  2  0
 17 16  1  0
 18 17  2  0
 13 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
  8 22  1  4
  3 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
  2 28  1  0
 28 29  1  0
M  END
>  <MOL_ID>
molbank-2024-M1865-s002

>  <DOI>
10.3390/M1865

$$$$

File : molbank-2024-M1865-s002-mod.mol

 29 33  0  0  0  0  0  0  0  0999 V2000
   -1.7899   -4.0274   -2.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6728   -4.7209   -1.6598 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3530   -4.0395   -1.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2606   -2.6680   -0.8090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8522   -1.9831   -1.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8759   -2.6647   -1.8904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9912   -0.4961   -1.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3336   -0.5214   -0.3293 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3891   -1.9718   -0.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3709    0.1547    0.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4950    1.6001   -0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1351    2.2554    0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0184    1.5043    0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2745    2.1154    0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3224    3.4991    0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1443    4.2620    0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0980    3.6494    0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4741    5.5733    0.0221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8636    5.6223   -0.3638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3836    4.3375    0.0370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2970   -0.3764    0.9818 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4513   -4.7168   -0.5860 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5417   -4.8322   -1.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6604   -5.6086   -0.8570 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5363   -6.0223    0.2763 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7989   -5.8431   -1.5390 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5802   -6.0626   -1.8614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6727   -6.6950   -2.5310 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
  4 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14  8  1  0
 15 14  1  0
 16 15  2  0
 17 16  1  0
 18 17  2  0
 13 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
  8 22  1  0
  3 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
  2 28  1  0
 28 29  1  0
M  END
>  <MOL_ID>
molbank-2024-M1865-s002-mod

>  <DOI>
10.3390/M1865

$$$$

File : molbank-2024-M1864-s002.mol

 19 22  0  0  0  0  0  0  0  0999 V2000
    9.2267   -7.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8293   -6.3227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1881   -5.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1892   -5.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2131   -6.8885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4647   -7.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7386   -8.6591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7609   -8.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5093   -8.1847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3869   -5.1402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5836   -4.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5825   -3.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3847   -4.4408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5777   -7.0711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5207   -6.5906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3551   -5.5453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3098   -5.3797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1035   -4.7969    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.3038   -8.0933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  1  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  1  2  0
 10  4  1  0
 11 10  2  0
 12 11  1  0
 13 12  2  0
  3 13  1  0
  2 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17  2  1  0
 16 18  2  0
 14 19  2  0
M  END
>  <MOL_ID>
molbank-2024-M1864-s002

>  <DOI>
10.3390/M1864

$$$$

File : molbank-2024-M1864-s002-mod.mol

 19 22  0  0  0  0  0  0  0  0999 V2000
   -1.2167    1.7476    0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6442    1.2800    0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5053    2.5108    0.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6490    3.6113    0.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2407    3.1417    0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0368    3.8472    0.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1623    3.1656    0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1768    1.7824    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0126    1.0758    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1886    4.8983    0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5568    5.0728    0.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3987    3.9753    0.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8716    2.6963    0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9415    0.4181   -1.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3343   -0.7721   -0.6801 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3228   -0.7701    0.6589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9241    0.4128    1.1674 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7655   -2.1179    1.6172 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8480    0.7283   -2.3505 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  1  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  1  2  0
 10  4  1  0
 11 10  2  0
 12 11  1  0
 13 12  2  0
  3 13  1  0
  2 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17  2  1  0
 16 18  2  0
 14 19  2  0
M  END
>  <MOL_ID>
molbank-2024-M1864-s002-mod

>  <DOI>
10.3390/M1864

$$$$

File : molbank-2024-M1863-s002.mol

 31 32  0  0  1  0            999 V2000
    9.5698    1.2903    0.0000 C   0  0  0  0  0  0
    8.4435    0.6410    0.0000 C   0  0  0  0  0  0
    7.3182    1.2921    0.0000 O   0  0  0  0  0  0
    6.1918    0.6429    0.0000 C   0  0  0  0  0  0
    5.0665    1.2937    0.0000 C   0  0  0  0  0  0
    3.9399    0.6447    0.0000 C   0  0  0  0  0  0
    3.9388   -0.6553    0.0000 C   0  0  0  0  0  0
    2.8128   -1.3043    0.0000 N   0  3  0  0  0  0
    2.8117   -2.6046    0.0000 O   0  5  0  0  0  0
    1.6874   -0.6535    0.0000 O   0  0  0  0  0  0
    5.0644   -1.3061    0.0000 C   0  0  0  0  0  0
    6.1908   -0.6572    0.0000 C   0  0  0  0  0  0
    7.3161   -1.3080    0.0000 Cl  0  0  0  0  0  0
    2.8148    1.2955    0.0000 O   0  0  0  0  0  0
    1.6885    0.6465    0.0000 C   0  0  0  0  0  0
    0.5632    1.2973    0.0000 C   0  0  0  0  0  0
    0.5642    2.5973    0.0000 O   0  0  0  0  0  0
   -0.5632    0.6483    0.0000 N   0  0  0  0  0  0
   -1.6885    1.2991    0.0000 C   0  0  0  0  0  0
   -2.8148    0.6501    0.0000 C   0  0  0  0  0  0
   -2.8159   -0.6499    0.0000 C   0  0  0  0  0  0
   -3.9422   -1.2989    0.0000 C   0  0  0  0  0  0
   -5.0678   -0.6483    0.0000 C   0  0  0  0  0  0
   -5.0668    0.6520    0.0000 C   0  0  0  0  0  0
   -3.9401    1.3009    0.0000 C   0  0  0  0  0  0
   -6.1918    1.3028    0.0000 O   0  0  0  0  0  0
   -7.3182    0.6538    0.0000 C   0  0  0  0  0  0
   -7.3192   -0.6462    0.0000 O   0  0  0  0  0  0
   -8.4435    1.3046    0.0000 N   0  0  0  0  0  0
   -9.5698    0.6553    0.0000 C   0  0  0  0  0  0
   -8.4424    2.6046    0.0000 C   0  0  0  0  0  0
  1  2  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  4 12  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 14  1  0  0  0
  7  8  1  0  0  0
  7 11  1  0  0  0
  8  9  1  0  0  0
  8 10  2  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 16 18  1  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 20 25  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 23 24  1  0  0  0
 24 25  2  0  0  0
 24 26  1  0  0  0
 26 27  1  0  0  0
 27 28  2  0  0  0
 27 29  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
M  CHG  2   8   1   9  -1
M  END
> <s_m_entry_id>
1
> <s_m_entry_name>
DAD40.1
> <s_m_Source_Path>
/home/carrieri/Dati/Ibridi
> <s_m_Source_File>
DAD40.smi
> <i_m_Source_File_Index>
1
>  <MOL_ID>
molbank-2024-M1863-s002

>  <DOI>
10.3390/M1863

$$$$

File : molbank-2024-M1863-s002-mod.mol

 31 32  0  0  1  0            999 V2000
    0.1752    2.1055    0.7815 C   0  0  0  0  0  0
    0.2025    0.5826    0.6367 C   0  0  0  0  0  0
    0.9120    0.2298   -0.5525 O   0  0  0  0  0  0
    1.0288   -1.0953   -0.8313 C   0  0  0  0  0  0
    0.4771   -2.0354    0.0247 C   0  0  0  0  0  0
    0.5936   -3.3865   -0.2648 C   0  0  0  0  0  0
    1.2712   -3.7951   -1.4043 C   0  0  0  0  0  0
    1.4005   -5.2375   -1.7104 N   0  3  0  0  0  0
    1.9950   -5.5969   -2.7108 O   0  5  0  0  0  0
    0.9124   -6.0651   -0.9617 O   0  0  0  0  0  0
    1.8254   -2.8565   -2.2542 C   0  0  0  0  0  0
    1.7059   -1.5088   -1.9712 C   0  0  0  0  0  0
    2.4030   -0.3325   -3.0407 Cl  0  0  0  0  0  0
    0.0490   -4.3102    0.5704 O   0  0  0  0  0  0
   -0.6344   -3.8181    1.7248 C   0  0  0  0  0  0
   -1.1674   -4.9781    2.5256 C   0  0  0  0  0  0
   -0.9803   -6.1144    2.1452 O   0  0  0  0  0  0
   -1.8519   -4.7529    3.6646 N   0  0  0  0  0  0
   -2.3700   -5.8806    4.4431 C   0  0  0  0  0  0
   -3.0907   -5.3616    5.6605 C   0  0  0  0  0  0
   -2.3999   -5.1691    6.8424 C   0  0  0  0  0  0
   -3.0573   -4.6876    7.9597 C   0  0  0  0  0  0
   -4.4087   -4.4085    7.9004 C   0  0  0  0  0  0
   -5.1055   -4.6062    6.7170 C   0  0  0  0  0  0
   -4.4427   -5.0838    5.5962 C   0  0  0  0  0  0
   -6.4356   -4.3326    6.6563 O   0  0  0  0  0  0
   -6.7962   -3.0360    6.7092 C   0  0  0  0  0  0
   -5.9460   -2.1680    6.6976 O   0  0  0  0  0  0
   -8.1001   -2.7013    6.7748 N   0  0  0  0  0  0
   -8.4924   -1.2910    6.8323 C   0  0  0  0  0  0
   -9.1252   -3.7479    6.7888 C   0  0  0  0  0  0
  1  2  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  4 12  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 14  1  0  0  0
  7  8  1  0  0  0
  7 11  1  0  0  0
  8  9  1  0  0  0
  8 10  2  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 16 18  1  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 20 25  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 23 24  1  0  0  0
 24 25  2  0  0  0
 24 26  1  0  0  0
 26 27  1  0  0  0
 27 28  2  0  0  0
 27 29  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
M  CHG  2   8   1   9  -1
M  END
> <s_m_entry_id>
1
> <s_m_entry_name>
DAD40.1
> <s_m_Source_Path>
/home/carrieri/Dati/Ibridi
> <s_m_Source_File>
DAD40.smi
> <i_m_Source_File_Index>
1
>  <MOL_ID>
molbank-2024-M1863-s002-mod

>  <DOI>
10.3390/M1863

$$$$

File : molbank-2024-M1862-s002.mol

 18 19  0  0  0  0  0  0  0  0999 V2000
   -2.8554    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8554   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1409   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4265   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4265    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1409    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7120    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0025    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7120    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7170    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1409    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1409   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4314    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4314   -0.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8554   -0.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8554    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  2  0        0
 16 17  1  0        0
 15 16  2  0        0
 14 15  1  0        0
 13 14  2  0        0
 13 18  1  0        0
 10 13  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  1  0        0
  7  9  2  0        0
  8 10  2  0        0
  6 11  1  0        0
  3 12  1  0        0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  6  13  14  15  16  17  18
M  SBL   1  1   7
M  SMT   1 Ph
M  SBV   1   7   -0.7145    0.4125
M  END
>  <MOL_ID>
molbank-2024-M1862-s002

>  <DOI>
10.3390/M1862

$$$$

File : molbank-2024-M1862-s002-mod.mol

 18 19  0  0  0  0  0  0  0  0999 V2000
    5.0067   -6.9955    0.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1860   -6.2806    0.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1594   -4.9386   -0.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9558   -4.3062   -0.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7617   -5.0205   -0.3021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7956   -6.3739    0.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4669   -4.3474   -0.5434 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250   -2.9044   -0.7750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4361   -4.9949   -0.5492 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2425   -2.2897   -0.9954 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5122   -7.1543    0.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4489   -4.1680   -0.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2004   -0.8379   -1.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0223   -0.1976   -1.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0533    1.1636   -1.6741 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1209    1.8964   -1.6663 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3347    1.2703   -1.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3827   -0.0901   -1.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  2  0        0
 16 17  1  0        0
 15 16  2  0        0
 14 15  1  0        0
 13 14  2  0        0
 13 18  1  0        0
 10 13  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  1  0        0
  7  9  2  0        0
  8 10  2  0        0
  6 11  1  0        0
  3 12  1  0        0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  6  13  14  15  16  17  18
M  SBL   1  1   7
M  SMT   1 Ph
M  SBV   1   7   -0.7145    0.4125
M  END
>  <MOL_ID>
molbank-2024-M1862-s002-mod

>  <DOI>
10.3390/M1862

$$$$

File : molbank-2024-M1861-s002.mol

 85 88  0  0  0  0  0  0  0  0999 V2000
    4.0665    0.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9229   -0.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5157   -0.5347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2991    1.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4427    0.9494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2181    0.6676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3617   -0.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7688    0.1039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3305    0.4624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2635    1.7574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2945    1.4620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8326    0.7593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1561    0.4221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9949   -0.6033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0171   -0.6187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5134   -1.2504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1080    1.5131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1475   -1.0652    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.4284   -1.8379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8996   -2.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1805   -3.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9901   -3.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5188   -2.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2380   -1.9810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8666   -0.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3954    0.3370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1145    1.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3049    1.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7762    0.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0571   -0.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5238    2.0436    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0050    2.6732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8146    2.5301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3433    3.1597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0624    3.9324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2528    4.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2759    3.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0525    1.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8621    1.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3908    0.9276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1099    0.1549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3003    0.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7716    0.6414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1371   -0.4267    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8562   -1.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3849   -1.8289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1041   -2.6016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2945   -2.7447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7657   -2.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0466   -1.3425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4179    0.3460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8892    0.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1701    1.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9796    1.8913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5084    1.2618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2275    0.4891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2727   -3.3537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5583   -2.9412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8438   -3.3537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5583   -2.1162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9892   -5.4458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7036   -5.0333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4181   -5.4458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7036   -4.2083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0671    3.1059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7816    3.5184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3526    3.5184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5188   -5.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8043   -4.6886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1918    3.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4725    3.7359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7728    2.4900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7630    3.3149    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3434    4.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5214    4.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1018    4.7191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5044    5.4360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3264    5.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7460    4.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1825    2.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0046    2.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4242    1.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0216    1.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1995    1.1840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7800    1.8910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 29 30  2  0        0
 28 29  1  0        0
 27 28  2  0        0
 26 27  1  0        0
 25 26  2  0        0
 25 30  1  0        0
 23 24  2  0        0
 22 23  1  0        0
 21 22  2  0        0
 20 21  1  0        0
 19 20  2  0        0
 19 24  1  0        0
 18 19  1  0        0
 18 25  1  0        0
  2 18  1  0        0
  3 18  2  0        0
 42 43  2  0        0
 41 42  1  0        0
 40 41  2  0        0
 39 40  1  0        0
 38 39  2  0        0
 38 43  1  0        0
 36 37  2  0        0
 35 36  1  0        0
 34 35  2  0        0
 33 34  1  0        0
 32 33  2  0        0
 32 37  1  0        0
 31 32  1  0        0
 31 38  1  0        0
 17 31  2  0        0
  4 31  1  0        0
 55 56  2  0        0
 54 55  1  0        0
 53 54  2  0        0
 52 53  1  0        0
 51 52  2  0        0
 51 56  1  0        0
 49 50  2  0        0
 48 49  1  0        0
 47 48  2  0        0
 46 47  1  0        0
 45 46  2  0        0
 45 50  1  0        0
 44 45  1  0        0
 44 51  1  0        0
  7 44  1  0        0
  8 44  2  0        0
  1  2  1  0        0
  3  9  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  7  1  0        0
  9 10  1  0        0
  9 11  1  0        0
  9 12  1  0        0
  9 13  1  0        0
  9 14  1  0        0
 13 15  1  0        0
 14 15  1  0        0
 15 16  2  0        0
  9 17  1  0        0
 57 58  1  0        0
 58 59  1  0        0
 58 60  1  0        0
 61 62  1  0        0
 62 63  1  0        0
 62 64  1  0        0
 65 66  1  0        0
 65 67  1  0        0
 68 69  1  0        0
 84 85  2  0        0
 83 84  1  0        0
 82 83  2  0        0
 81 82  1  0        0
 80 81  2  0        0
 80 85  1  0        0
 78 79  2  0        0
 77 78  1  0        0
 76 77  2  0        0
 75 76  1  0        0
 74 75  2  0        0
 74 79  1  0        0
 73 74  1  0        0
 73 80  1  0        0
 71 73  1  0        0
 72 73  2  0        0
 70 71  1  0        0
M  APO  1   1   1
A    9
P^r
M  APO  1  70   1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1 13  18  19  20  21  22  23  24  25  26  27  28  29  30
M  SBL   1  2  15  16
M  SMT   1 PPh2
M  SBV   1  15    0.7754    0.2818
M  SBV   1  16   -0.6318    0.5306
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2 13  31  32  33  34  35  36  37  38  39  40  41  42  43
M  SBL   2  2  31  32
M  SMT   2 PPh2
M  SBV   2  31    0.6318   -0.5306
M  SBV   2  32   -0.7754   -0.2818
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3 13  44  45  46  47  48  49  50  51  52  53  54  55  56
M  SBL   3  2  47  48
M  SMT   3 PPh2
M  SBV   3  47    0.7754    0.2818
M  SBV   3  48   -0.6318    0.5306
M  STY  1   4 SUP
M  SLB  1   4   4
M  SAL   4 13  73  74  75  76  77  78  79  80  81  82  83  84  85
M  SBL   4  2  86  87
M  SMT   4 PPh2
M  SBV   4  86   -0.7095    0.4210
M  SBV   4  87   -0.0099   -0.8249
M  END
>  <MOL_ID>
molbank-2024-M1861-s002

>  <DOI>
10.3390/M1861

$$$$

File : molbank-2024-M1861-s002-mod.mol

 85 88  0  0  0  0  0  0  0  0999 V2000
    4.0665    0.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9229   -0.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5157   -0.5347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2991    1.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4427    0.9494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2181    0.6676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3617   -0.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7688    0.1039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3305    0.4624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2635    1.7574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2945    1.4620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8326    0.7593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1561    0.4221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9949   -0.6033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0171   -0.6187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5134   -1.2504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1080    1.5131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1475   -1.0652    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.4284   -1.8379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8996   -2.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1805   -3.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9901   -3.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5188   -2.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2380   -1.9810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8666   -0.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3954    0.3370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1145    1.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3049    1.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7762    0.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0571   -0.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5238    2.0436    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0050    2.6732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8146    2.5301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3433    3.1597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0624    3.9324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2528    4.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2759    3.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0525    1.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8621    1.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3908    0.9276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1099    0.1549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3003    0.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7716    0.6414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1371   -0.4267    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8562   -1.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3849   -1.8289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1041   -2.6016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2945   -2.7447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7657   -2.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0466   -1.3425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4179    0.3460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8892    0.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1701    1.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9796    1.8913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5084    1.2618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2275    0.4891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2727   -3.3537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5583   -2.9412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8438   -3.3537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5583   -2.1162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9892   -5.4458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7036   -5.0333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4181   -5.4458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7036   -4.2083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0671    3.1059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7816    3.5184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3526    3.5184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5188   -5.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8043   -4.6886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1918    3.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4725    3.7359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7728    2.4900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7630    3.3149    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3434    4.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5214    4.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1018    4.7191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5044    5.4360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3264    5.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7460    4.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1825    2.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0046    2.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4242    1.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0216    1.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1995    1.1840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7800    1.8910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 29 30  2  0        0
 28 29  1  0        0
 27 28  2  0        0
 26 27  1  0        0
 25 26  2  0        0
 25 30  1  0        0
 23 24  2  0        0
 22 23  1  0        0
 21 22  2  0        0
 20 21  1  0        0
 19 20  2  0        0
 19 24  1  0        0
 18 19  1  0        0
 18 25  1  0        0
  2 18  1  0        0
  3 18  2  0        0
 42 43  2  0        0
 41 42  1  0        0
 40 41  2  0        0
 39 40  1  0        0
 38 39  2  0        0
 38 43  1  0        0
 36 37  2  0        0
 35 36  1  0        0
 34 35  2  0        0
 33 34  1  0        0
 32 33  2  0        0
 32 37  1  0        0
 31 32  1  0        0
 31 38  1  0        0
 17 31  2  0        0
  4 31  1  0        0
 55 56  2  0        0
 54 55  1  0        0
 53 54  2  0        0
 52 53  1  0        0
 51 52  2  0        0
 51 56  1  0        0
 49 50  2  0        0
 48 49  1  0        0
 47 48  2  0        0
 46 47  1  0        0
 45 46  2  0        0
 45 50  1  0        0
 44 45  1  0        0
 44 51  1  0        0
  7 44  1  0        0
  8 44  2  0        0
  1  2  1  0        0
  3  9  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  7  1  0        0
  9 10  1  0        0
  9 11  1  0        0
  9 12  1  0        0
  9 13  1  0        0
  9 14  1  0        0
 13 15  1  0        0
 14 15  1  0        0
 15 16  2  0        0
  9 17  1  0        0
 57 58  1  0        0
 58 59  1  0        0
 58 60  1  0        0
 61 62  1  0        0
 62 63  1  0        0
 62 64  1  0        0
 65 66  1  0        0
 65 67  1  0        0
 68 69  1  0        0
 84 85  2  0        0
 83 84  1  0        0
 82 83  2  0        0
 81 82  1  0        0
 80 81  2  0        0
 80 85  1  0        0
 78 79  2  0        0
 77 78  1  0        0
 76 77  2  0        0
 75 76  1  0        0
 74 75  2  0        0
 74 79  1  0        0
 73 74  1  0        0
 73 80  1  0        0
 71 73  1  0        0
 72 73  2  0        0
 70 71  1  0        0
M  APO  1   1   1
A    9
P^r
M  APO  1  70   1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1 13  18  19  20  21  22  23  24  25  26  27  28  29  30
M  SBL   1  2  15  16
M  SMT   1 PPh2
M  SBV   1  15    0.7754    0.2818
M  SBV   1  16   -0.6318    0.5306
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2 13  31  32  33  34  35  36  37  38  39  40  41  42  43
M  SBL   2  2  31  32
M  SMT   2 PPh2
M  SBV   2  31    0.6318   -0.5306
M  SBV   2  32   -0.7754   -0.2818
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3 13  44  45  46  47  48  49  50  51  52  53  54  55  56
M  SBL   3  2  47  48
M  SMT   3 PPh2
M  SBV   3  47    0.7754    0.2818
M  SBV   3  48   -0.6318    0.5306
M  STY  1   4 SUP
M  SLB  1   4   4
M  SAL   4 13  73  74  75  76  77  78  79  80  81  82  83  84  85
M  SBL   4  2  86  87
M  SMT   4 PPh2
M  SBV   4  86   -0.7095    0.4210
M  SBV   4  87   -0.0099   -0.8249
M  END
>  <MOL_ID>
molbank-2024-M1861-s002-mod

>  <DOI>
10.3390/M1861

$$$$

File : molbank-2024-M1860-s002.mol

 27 29  0  0  1  0  0  0  0  0999 V2000
   -3.5311    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5311    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8167   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1022    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1022    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8167    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9436    1.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3280    0.8177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8167    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3877   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6733    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3877    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3877    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0412   -0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7557    0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4702   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4702   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1846   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8991   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8991   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1846    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1846    1.0313    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.4702    1.4438    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8991    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6136   -1.4437    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.3280   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6136   -2.2687    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  1  7  1  0        0
  1  8  1  0        0
  2  9  1  1        0
  6  9  1  1        0
  4 10  1  1        0
 10 11  1  0        0
  5 12  2  0        0
 12 13  1  0        0
 11 14  2  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 18  1  0        0
 18 19  2  0        0
 19 20  1  0        0
 20 21  2  0        0
 21 16  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 22 24  2  0        0
 19 25  1  0        0
 25 26  2  0        0
 25 27  1  0        0
M  CHG  4  22   1  23  -1  25   1  27  -1
M  END
>  <MOL_ID>
molbank-2024-M1860-s002

>  <DOI>
10.3390/M1860

$$$$

File : molbank-2024-M1860-s002-mod.mol

 27 29  0  0  1  0  0  0  0  0999 V2000
    9.8439    0.9188   -2.9767 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0157    0.3921   -1.5455 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5266    1.3492   -0.4631 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1256    1.8904   -0.7221 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5615    1.4029   -2.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3937    0.4111   -2.8434 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6748    0.1598   -4.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9804    2.4343   -3.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9602   -0.6716   -1.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1883    1.4779    0.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8667    2.1858    0.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3864    1.8192   -2.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8513    1.3160   -3.7940 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7800    1.5105    0.2279 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5513    2.1686    0.0859 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3663    1.4322    0.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3916    0.0584    0.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2171   -0.6668    0.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0170   -0.0273   -0.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0119    1.3401   -0.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1582    2.0716   -0.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1262    3.5349   -0.4330 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.2006    4.1963    0.0022 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0253    4.0776   -1.0499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2396   -0.8081   -0.0991 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.2975   -0.2464   -0.3202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2158   -2.0123    0.0823 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  1  7  1  0        0
  1  8  1  0        0
  2  9  1  0        0
  6  9  1  0        0
  4 10  1  0        0
 10 11  1  0        0
  5 12  2  0        0
 12 13  1  0        0
 11 14  2  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 18  1  0        0
 18 19  2  0        0
 19 20  1  0        0
 20 21  2  0        0
 21 16  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 22 24  2  0        0
 19 25  1  0        0
 25 26  2  0        0
 25 27  1  0        0
M  CHG  4  22   1  23  -1  25   1  27  -1
M  END
>  <MOL_ID>
molbank-2024-M1860-s002-mod

>  <DOI>
10.3390/M1860

$$$$

File : molbank-2024-M1859-s002.mol

 22 25  0  0  1  0  0  0  0  0999 V2000
   90.8300  207.0600    0.0000 C   0  0  0  0  0  3  0  0  0  0  0  0
   91.1500  226.8500    0.0000 C   0  0  0  0  0  3  0  0  0  0  0  0
  108.4300  236.5200    0.0000 C   0  0  0  0  0  3  0  0  0  0  0  0
  107.7000  196.9900    0.0000 C   0  0  0  0  0  3  0  0  0  0  0  0
  125.0000  206.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  125.3100  226.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  159.2700  206.2300    0.0000 N   0  0  0  0  0  2  0  0  0  0  0  0
  141.9200  196.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  159.5800  226.0500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
  142.5600  236.0700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  146.9400  255.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  166.6800  257.3200    0.0000 N   0  0  0  0  0  2  0  0  0  0  0  0
  174.4900  239.1800    0.0000 C   0  0  0  0  0  2  0  0  0  0  0  0
  141.5500  178.6700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  133.0600  269.4600    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  177.6800  198.6900    0.0000 C   0  0  0  0  0  3  0  0  0  0  0  0
  178.0000  218.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  195.0700  227.4500    0.0000 C   0  0  0  0  0  3  0  0  0  0  0  0
  212.0500  217.3700    0.0000 C   0  0  0  0  0  3  0  0  0  0  0  0
  211.6300  197.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  194.3400  187.9200    0.0000 C   0  0  0  0  0  3  0  0  0  0  0  0
  228.4900  187.3400    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  6  2  0  0  0  0
  4  1  1  0  0  0  0
  5  4  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8 14  2  0  0  0  0
  9  7  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 16  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2024-M1859-s002

>  <DOI>
10.3390/M1859

$$$$

File : molbank-2024-M1859-s002-mod.mol

 22 25  0  0  1  0  0  0  0  0999 V2000
    3.5451    1.8892    4.8211 C   0  0  0  0  0  3  0  0  0  0  0  0
    4.0309    2.9910    4.1360 C   0  0  0  0  0  3  0  0  0  0  0  0
    4.0517    3.0034    2.7518 C   0  0  0  0  0  3  0  0  0  0  0  0
    3.0800    0.7830    4.1384 C   0  0  0  0  0  3  0  0  0  0  0  0
    3.1009    0.7776    2.7479 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5843    1.9098    2.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3706   -0.2486    0.6502 N   0  0  0  0  0  2  0  0  0  0  0  0
    2.6558   -0.3852    1.9582 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4901    1.0470   -0.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5445    1.8282    0.6690 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3902    2.3072   -0.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2046    1.7935   -1.4671 N   0  0  0  0  0  2  0  0  0  0  0  0
    3.0256    0.9111   -1.4487 C   0  0  0  0  0  2  0  0  0  0  0  0
    2.5348   -1.4694    2.4954 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5983    3.4657    0.1195 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0126    1.0758    0.0080 C   0  0  0  0  0  3  0  0  0  0  0  0
    1.1752    1.7831    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1572    3.1654    0.0076 C   0  0  0  0  0  3  0  0  0  0  0  0
   -0.0484    3.8411    0.0222 C   0  0  0  0  0  3  0  0  0  0  0  0
   -1.2374    3.1338    0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2189    1.7504    0.0173 C   0  0  0  0  0  3  0  0  0  0  0  0
   -2.7521    3.9817    0.0486 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  6  2  0  0  0  0
  4  1  1  0  0  0  0
  5  4  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8 14  2  0  0  0  0
  9  7  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 16  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2024-M1859-s002-mod

>  <DOI>
10.3390/M1859

$$$$

File : molbank-2024-M1858-s003.mol

 34 36  0  0  0  0  0  0  0  0999 V2000
   -4.2769    0.7275   -0.7278 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1758    1.6749   -1.6642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5193    0.9035   -0.2418 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2139    1.9263   -0.8323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3465    2.4566   -1.7807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1694   -0.0578    0.9950 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5134    0.7801    2.1273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3598   -0.7285    0.5098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9617   -1.2782    1.5013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7700    3.5399   -2.5694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0589    4.0517   -2.3724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9093    3.4999   -1.4128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5040    2.4213   -0.6190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4577    5.0274   -3.0737 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2631   -2.6370    1.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3220   -3.5880    1.8050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0797   -3.1800    2.2905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7783   -1.8212    2.3814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7194   -0.8703    1.9868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3480    0.8044    2.0988 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.6147   -4.9080    1.7168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6078   -5.5961    1.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2768    1.8297   -2.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1025    3.9773   -3.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9167    3.9208   -1.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1702    1.9827    0.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8236    5.4476   -3.7974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4226    5.4163   -2.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2428   -2.9587    1.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3376   -3.9300    2.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7985   -1.4996    2.7642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8697   -6.6762    0.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5139   -5.1803   -0.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6410   -5.4782    1.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  1  3  1  0
  2  5  1  0
  2 23  1  0
  3  4  1  0
  3  6  1  0
  4  5  2  0
  4 13  1  0
 10  5  1  0
  6  7  2  0
  6  8  2  0
  6  9  1  0
  9 15  1  0
  9 19  2  0
 11 10  2  0
 10 24  1  0
 12 11  1  0
 11 14  1  0
 13 12  2  0
 12 25  1  0
 13 26  1  0
 14 27  1  0
 14 28  1  0
 15 16  2  0
 15 29  1  0
 16 17  1  0
 16 21  1  0
 17 18  2  0
 17 30  1  0
 18 19  1  0
 18 31  1  0
 19 20  1  0
 21 22  1  0
 22 32  1  0
 22 33  1  0
 22 34  1  0
M  END
>  <MOL_ID>
molbank-2024-M1858-s003

>  <DOI>
10.3390/M1858

$$$$

File : molbank-2024-M1858-s003-mod.mol

 34 36  0  0  0  0  0  0  0  0999 V2000
    0.5655    3.0565    0.2009 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9947    1.8296    0.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8204    3.0941    0.0162 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2805    1.8165   -0.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1579    0.9690   -0.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7567    4.4597    0.0420 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0334    4.0619    0.5225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9739    5.4713    0.6610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9894    4.9642   -1.6301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3206   -0.4107   -0.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5829   -0.9231   -0.5218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6888   -0.0737   -0.5754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5430    1.2732   -0.4096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7544   -2.3012   -0.6950 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2528    4.9400   -2.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4355    5.3372   -3.5054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3488    5.7582   -4.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0874    5.7809   -3.6960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9080    5.3896   -2.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6771    5.4263   -1.6739 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.6776    5.3146   -4.0568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7913    5.7373   -5.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0203    1.5062    0.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5347   -1.0689   -0.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6712   -0.4867   -0.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4077    1.9187   -0.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6403   -2.6638   -0.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9873   -2.8938   -0.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0974    4.6117   -1.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4891    6.0682   -5.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2413    6.1088   -4.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1783    5.0951   -6.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8325    5.6706   -5.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4497    6.7685   -5.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  1  3  1  0
  2  5  1  0
  2 23  1  0
  3  4  1  0
  3  6  1  0
  4  5  2  0
  4 13  1  0
 10  5  1  0
  6  7  2  0
  6  8  2  0
  6  9  1  0
  9 15  1  0
  9 19  2  0
 11 10  2  0
 10 24  1  0
 12 11  1  0
 11 14  1  0
 13 12  2  0
 12 25  1  0
 13 26  1  0
 14 27  1  0
 14 28  1  0
 15 16  2  0
 15 29  1  0
 16 17  1  0
 16 21  1  0
 17 18  2  0
 17 30  1  0
 18 19  1  0
 18 31  1  0
 19 20  1  0
 21 22  1  0
 22 32  1  0
 22 33  1  0
 22 34  1  0
M  END
>  <MOL_ID>
molbank-2024-M1858-s003-mod

>  <DOI>
10.3390/M1858

$$$$

File : molbank-2024-M1858-s002.mol

 34 36  0  0  0  0  0  0  0  0999 V2000
   -4.2769    0.7358   -0.8847 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1758    1.6832   -1.8211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5193    0.9118   -0.3987 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2139    1.9346   -0.9892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3465    2.4649   -1.9376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1694   -0.0496    0.8381 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5134    0.7883    1.9704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3598   -0.7203    0.3529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9617   -1.2699    1.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7700    3.5482   -2.7263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0589    4.0600   -2.5293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9093    3.5082   -1.5697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5040    2.4296   -0.7759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2631   -2.6288    1.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3220   -3.5797    1.6481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0797   -3.1718    2.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7783   -1.8130    2.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7194   -0.8620    1.8299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3480    0.8126    1.9420 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.6147   -4.8998    1.5599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5378   -5.6794    2.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4521    5.0217   -3.2206 N   0  3  0  0  0  0  0  0  0  0  0  0
   -7.3123    6.2468   -2.7782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0045    4.8062   -4.3887 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.2768    1.8380   -2.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1025    3.9855   -3.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9167    3.9290   -1.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1702    1.9909   -0.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2428   -2.9504    0.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3376   -3.9218    2.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7985   -1.4914    2.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8010   -6.7577    1.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6432   -5.4679    1.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3145   -5.4316    3.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  1  3  1  0
  2  5  1  0
  2 25  1  0
  3  4  1  0
  3  6  1  0
  4  5  2  0
  4 13  1  0
 10  5  1  0
  6  7  2  0
  6  8  2  0
  6  9  1  0
  9 14  1  0
  9 18  2  0
 11 10  2  0
 10 26  1  0
 12 11  1  0
 11 22  1  0
 13 12  2  0
 12 27  1  0
 13 28  1  0
 14 15  2  0
 14 29  1  0
 15 16  1  0
 15 20  1  0
 16 17  2  0
 16 30  1  0
 17 18  1  0
 17 31  1  0
 18 19  1  0
 20 21  1  0
 21 32  1  0
 21 33  1  0
 21 34  1  0
 22 23  2  0
 22 24  1  0
M  CHG  2  22   1  24  -1
M  END
>  <MOL_ID>
molbank-2024-M1858-s002

>  <DOI>
10.3390/M1858

$$$$

File : molbank-2024-M1858-s002-mod.mol

 34 36  0  0  0  0  0  0  0  0999 V2000
    0.5664    3.0571    0.2005 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9959    1.8304    0.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8197    3.0943    0.0161 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2793    1.8189   -0.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1570    0.9702   -0.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7560    4.4600    0.0423 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0327    4.0619    0.5227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9733    5.4714    0.6616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9888    4.9649   -1.6297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3227   -0.4087   -0.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5703   -0.9165   -0.5191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6766   -0.0773   -0.5733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5403    1.2718   -0.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2521    4.9409   -2.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4348    5.3385   -3.5048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3481    5.7595   -4.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0868    5.7821   -3.6953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9073    5.3904   -2.3802 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6778    5.4269   -1.6733 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.6769    5.3160   -4.0562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7906    5.7390   -5.4164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7468   -2.3748   -0.7007 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.8578   -2.8341   -0.8966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7811   -3.1156   -0.6544 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0215    1.5070    0.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5322   -1.0675   -0.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6563   -0.4969   -0.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4084    1.9129   -0.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0968    4.6125   -1.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4885    6.0698   -5.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2407    6.1101   -4.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8319    5.6725   -5.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4491    6.7702   -5.5060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1777    5.0970   -6.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  1  3  1  0
  2  5  1  0
  2 25  1  0
  3  4  1  0
  3  6  1  0
  4  5  2  0
  4 13  1  0
 10  5  1  0
  6  7  2  0
  6  8  2  0
  6  9  1  0
  9 14  1  0
  9 18  2  0
 11 10  2  0
 10 26  1  0
 12 11  1  0
 11 22  1  0
 13 12  2  0
 12 27  1  0
 13 28  1  0
 14 15  2  0
 14 29  1  0
 15 16  1  0
 15 20  1  0
 16 17  2  0
 16 30  1  0
 17 18  1  0
 17 31  1  0
 18 19  1  0
 20 21  1  0
 21 32  1  0
 21 33  1  0
 21 34  1  0
 22 23  2  0
 22 24  1  0
M  CHG  2  22   1  24  -1
M  END
>  <MOL_ID>
molbank-2024-M1858-s002-mod

>  <DOI>
10.3390/M1858

$$$$

File : molbank-2024-M1857-s002.mol

 31 33  0  0  0  0  0  0  0  0999 V2000
   -0.8680    3.2986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8680    2.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1535    2.0611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5609    2.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5609    3.2986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1535    3.7111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3456    2.2186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8305    2.8861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3456    3.5535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6005    1.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4075    1.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1535    1.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5609    0.8236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8680    0.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5825    1.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2969    0.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8680   -0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5825   -0.4139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5825   -1.2389    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4075   -1.2389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7575   -1.2389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5825   -2.0639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2969   -2.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2969   -3.3014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5825   -3.7139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8680   -3.3014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8680   -2.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5825   -4.5389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5825    3.7111    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.5825    4.5389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2994    3.2971    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
 29 30  2  0
 29 31  1  0
  1 29  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  7 10  1  0
 10 11  1  0
  3 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  2  0
 19 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 25 28  1  0
M  CHG  2  29   1  31  -1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  29  30  31
M  SBL   1  1   3
M  SMT   1 NO^2
M  SBV   1   3    0.7145   -0.4125
M  STY  1   2 DAT
M  SLB  1   2   2
M  SAL   2 15  29   1   2   3   4   5   6   7   8   9  10  11  12  13  14
M  SAL   2 14  15  16  17  18  19  20  21  22  23  24  25  26  27  28
M  SBL   2 15   3   4   5   6   7   8   9  10  11  12  13  14  15  16  17
M  SBL   2 15  18  19  20  21  22  23  24  25  26  27  28  29  30  31  32
M  SBL   2  1  33
M  SDD   2    -4.8932   -5.0821    DA    ALL  1       5
M  SCD   2 2-(1-ethyl-5-nitro-1H-indole-7-carbonyl)butyl 4-methylbenzenesulfonat
M  SED   2 e
M  END
>  <MOL_ID>
molbank-2024-M1857-s002

>  <DOI>
10.3390/M1857

$$$$

File : molbank-2024-M1857-s002-mod.mol

 31 33  0  0  0  0  0  0  0  0999 V2000
    3.3278    2.8034   -0.4739 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8948    4.1125   -0.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8248    4.4469    0.4525 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1869    3.4395    1.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6405    2.1129    1.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7115    1.8056    0.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1402    3.4419    2.0840 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    2.1711    2.5374 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846    1.3208    1.9815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6221    4.6284    2.4806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8255    4.7959    1.5507 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3688    5.8384    0.5472 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1844    6.0940    0.4873 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3718    6.9500    0.7188 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7044    7.1121    2.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4075    5.8508    2.7091 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7822    8.2561    0.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7732    9.2841    0.2380 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2934   10.6348   -0.2738 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4407   11.4708   -0.3364 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4646   10.3670   -1.3966 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2455   11.3200    0.9659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7809   12.1175    1.9601 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9587   12.6554    2.9324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3989   12.3958    2.9107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9342   11.5980    1.9169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1129   11.0647    0.9412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2952   12.9823    3.9708 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4633    2.4683   -1.3623 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.0114    3.3444   -2.0069 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.3164   -1.4487 O   0  5  0  0  0  0  0  0  0  0  0  0
 29 30  2  0
 29 31  1  0
  1 29  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  7 10  1  0
 10 11  1  0
  3 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  2  0
 19 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 25 28  1  0
M  CHG  2  29   1  31  -1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  29  30  31
M  SBL   1  1   3
M  SMT   1 NO^2
M  SBV   1   3    0.7145   -0.4125
M  STY  1   2 DAT
M  SLB  1   2   2
M  SAL   2 15  29   1   2   3   4   5   6   7   8   9  10  11  12  13  14
M  SAL   2 14  15  16  17  18  19  20  21  22  23  24  25  26  27  28
M  SBL   2 15   3   4   5   6   7   8   9  10  11  12  13  14  15  16  17
M  SBL   2 15  18  19  20  21  22  23  24  25  26  27  28  29  30  31  32
M  SBL   2  1  33
M  SDD   2    -4.8932   -5.0821    DA    ALL  1       5
M  SCD   2 2-(1-ethyl-5-nitro-1H-indole-7-carbonyl)butyl 4-methylbenzenesulfonat
M  SED   2 e
M  END
>  <MOL_ID>
molbank-2024-M1857-s002-mod

>  <DOI>
10.3390/M1857

$$$$

File : molbank-2024-M1856-s002.mol

 33 36  0  0  1  0            999 V2000
    9.5614   -2.3092    0.0000 C   0  0  0  0  0  0
    8.4333   -2.9553    0.0000 C   0  0  0  0  0  0
    7.3098   -2.3012    0.0000 C   0  0  0  0  0  0
    7.3142   -1.0014    0.0000 C   0  0  0  0  0  0
    8.4426   -0.3553    0.0000 C   0  0  0  0  0  0
    9.5661   -1.0095    0.0000 C   0  0  0  0  0  0
    8.4473    0.9447    0.0000 C   0  0  0  0  0  0
    7.3238    1.5989    0.0000 C   0  0  0  0  0  0
    6.1957    0.9528    0.0000 C   0  0  0  0  0  0
    6.1910   -0.3472    0.0000 C   0  0  0  0  0  0
    5.0628   -0.9931    0.0000 S   0  0  0  0  0  0
    4.4167    0.1351    0.0000 O   0  0  0  0  0  0
    5.7087   -2.1213    0.0000 O   0  0  0  0  0  0
    3.9347   -1.6392    0.0000 N   0  0  0  0  0  0
    2.8112   -0.9850    0.0000 C   0  0  0  0  0  0
    2.8156    0.3147    0.0000 C   0  0  0  0  0  0
    1.6924    0.9689    0.0000 C   0  0  0  0  0  0
    0.5639    0.3231    0.0000 C   0  0  0  0  0  0
    0.5595   -0.9770    0.0000 C   0  0  0  0  0  0
    1.6828   -1.6311    0.0000 C   0  0  0  0  0  0
   -0.5595    0.9770    0.0000 C   0  0  0  0  0  0
   -0.5546    2.2770    0.0000 O   0  0  0  0  0  0
   -1.6877    0.3311    0.0000 N   0  0  0  0  0  0
   -2.8112    0.9850    0.0000 C   0  0  0  0  0  0
   -3.9393    0.3392    0.0000 C   0  0  0  0  0  0
   -5.0628    0.9931    0.0000 N   0  0  0  0  0  0
   -6.1910    0.3472    0.0000 C   0  0  0  0  0  0
   -7.3145    1.0011    0.0000 C   0  0  0  0  0  0
   -7.3098    2.3012    0.0000 C   0  0  0  0  0  0
   -8.4333    2.9553    0.0000 C   0  0  0  0  0  0
   -9.5614    2.3092    0.0000 C   0  0  0  0  0  0
   -9.5661    1.0095    0.0000 C   0  0  0  0  0  0
   -8.4426    0.3550    0.0000 C   0  0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4 10  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 13  2  0  0  0
 11 14  1  0  0  0
 14 15  1  0  0  0
 15 20  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 19 20  2  0  0  0
 21 22  2  0  0  0
 21 23  1  0  0  0
 23 24  1  0  0  0
 24 25  1  0  0  0
 25 26  1  0  0  0
 26 27  1  0  0  0
 27 28  1  0  0  0
 28 33  1  0  0  0
 28 29  2  0  0  0
 29 30  1  0  0  0
 30 31  2  0  0  0
 31 32  1  0  0  0
 32 33  2  0  0  0
M  END
>  <MOL_ID>
molbank-2024-M1856-s002

>  <DOI>
10.3390/M1856

$$$$

File : molbank-2024-M1856-s002-mod.mol

 33 36  0  0  1  0            999 V2000
    8.3002    5.4312    0.8272 C   0  0  0  0  0  0
    7.9031    4.4776   -0.1079 C   0  0  0  0  0  0
    6.6955    3.8575   -0.0070 C   0  0  0  0  0  0
    5.8340    4.1820    1.0544 C   0  0  0  0  0  0
    6.2377    5.1525    2.0053 C   0  0  0  0  0  0
    7.4894    5.7750    1.8653 C   0  0  0  0  0  0
    5.3755    5.4773    3.0667 C   0  0  0  0  0  0
    4.1681    4.8576    3.1672 C   0  0  0  0  0  0
    3.7711    3.9033    2.2321 C   0  0  0  0  0  0
    4.5792    3.5636    1.1911 C   0  0  0  0  0  0
    4.0552    2.3551    0.0209 S   0  0  0  0  0  0
    5.1298    1.4351   -0.1143 O   0  0  0  0  0  0
    2.7434    1.9668    0.4051 O   0  0  0  0  0  0
    3.9075    3.1196   -1.4406 N   0  0  0  0  0  0
    2.9983    4.1607   -1.5918 C   0  0  0  0  0  0
    1.7020    4.0276   -1.1017 C   0  0  0  0  0  0
    0.8016    5.0583   -1.2447 C   0  0  0  0  0  0
    1.1863    6.2356   -1.8931 C   0  0  0  0  0  0
    2.4870    6.3640   -2.3892 C   0  0  0  0  0  0
    3.3845    5.3318   -2.2380 C   0  0  0  0  0  0
    0.2216    7.3400   -2.0539 C   0  0  0  0  0  0
    0.5574    8.3632   -2.6185 O   0  0  0  0  0  0
   -1.0320    7.2147   -1.5752 N   0  0  0  0  0  0
   -1.9901    8.3115   -1.7349 C   0  0  0  0  0  0
   -3.3283    7.9150   -1.1080 C   0  0  0  0  0  0
   -4.2890    9.0148   -1.2681 N   0  0  0  0  0  0
   -5.5884    8.6690   -0.6767 C   0  0  0  0  0  0
   -6.5456    9.8184   -0.8599 C   0  0  0  0  0  0
   -6.6350   10.8040    0.1053 C   0  0  0  0  0  0
   -7.5096   11.8609   -0.0651 C   0  0  0  0  0  0
   -8.3022   11.9268   -1.1958 C   0  0  0  0  0  0
   -8.2165   10.9385   -2.1585 C   0  0  0  0  0  0
   -7.3382    9.8843   -1.9906 C   0  0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4 10  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 13  2  0  0  0
 11 14  1  0  0  0
 14 15  1  0  0  0
 15 20  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 19 20  2  0  0  0
 21 22  2  0  0  0
 21 23  1  0  0  0
 23 24  1  0  0  0
 24 25  1  0  0  0
 25 26  1  0  0  0
 26 27  1  0  0  0
 27 28  1  0  0  0
 28 33  1  0  0  0
 28 29  2  0  0  0
 29 30  1  0  0  0
 30 31  2  0  0  0
 31 32  1  0  0  0
 32 33  2  0  0  0
M  END
>  <MOL_ID>
molbank-2024-M1856-s002-mod

>  <DOI>
10.3390/M1856

$$$$

File : molbank-2024-M1855-s004.mol

 45 49  0  0  0  0  0  0  0  0999 V2000
   -2.2326   -0.5495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2326   -1.3745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5182   -1.7870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8037   -1.3745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8037   -0.5495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5182   -0.1370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0218   -1.6285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4658   -0.9620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0191   -0.2945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9471   -1.7870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5182    0.6880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6616   -1.3745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3761   -1.7870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3761   -2.6120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6616   -3.0245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9471   -2.6120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8507    1.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1057    1.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9307    1.9576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1856    1.1729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6207    2.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1997    2.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6847    3.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3491    3.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4714    4.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9563    3.3787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8340    4.6273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2359   -2.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0428   -2.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3162   -3.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4985    5.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0612   -3.8118    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.5949   -1.9725    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4018   -2.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9539   -1.5309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6989   -0.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8920   -0.5748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3399   -1.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6133   -4.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3583   -5.2095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4486   -5.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0007   -4.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7457   -3.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1417   -4.9674    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    4.3761   -2.6299    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  2 10  1  0
  6 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 10  1  0
 11 17  1  0
 17 18  2  0
 18 19  1  0
 20 11  1  0
 18 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 24 27  1  0
  7 28  1  0
 28 29  1  0
 28 30  1  0
 20 19  2  0
 27 31  1  0
 30 32  1  0
 29 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 33  1  0
 32 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 32  1  0
M  CHG  4  32   1  33   1  44  -1  45  -1
M  END
>  <MOL_ID>
molbank-2024-M1855-s004

>  <DOI>
10.3390/M1855

$$$$

File : molbank-2024-M1855-s004-mod.mol

 45 49  0  0  0  0  0  0  0  0999 V2000
    1.1393    2.0494    0.0022 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2943    1.3972   -0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3589    0.0753   -0.0201 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2499   -0.6542   -0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0169    1.3985    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9754   -1.9986   -0.0180 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3813   -2.1391   -0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9500   -0.9690    0.0059 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4733    2.1246   -0.0192 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2260    2.0943    0.0193 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2014    3.5676   -0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5181    4.3352    0.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4372    3.9784   -1.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654    2.4644   -1.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3155    1.7511   -1.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4371    3.3566    0.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7569    3.6277    0.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3371    2.5611   -0.2708 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4625    1.6352   -0.4578 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4411    4.8940    0.6621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8036    5.0472    0.4141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4367    6.2250    0.7526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7179    7.2569    1.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3605    7.1072    1.5883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7232    5.9296    1.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3443    8.4163    1.6726 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592   -3.0841   -0.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7784   -3.9529    1.2139 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7561   -3.9398   -1.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5445    9.4365    2.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0458   -3.1383   -2.4760 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.8360   -4.9656    1.2608 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.9652   -4.6864    1.8820 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9848   -5.6170    1.9475 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8086   -6.8555    1.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6080   -7.1124    0.7054 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6317   -6.1345    0.6855 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2754   -3.1166   -2.9519 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5860   -2.3727   -4.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5859   -1.6439   -4.7000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3054   -1.6910   -4.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0689   -2.4617   -3.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6654   14.4365    7.2739 Cl  0  5  0  0  0  0  0  0  0  0  0  0
   15.6654   19.4365   12.2739 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  2 10  1  0
  6 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 10  1  0
 11 17  1  0
 17 18  2  0
 18 19  1  0
 20 11  1  0
 18 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 24 27  1  0
  7 28  1  0
 28 29  1  0
 28 30  1  0
 20 19  2  0
 27 31  1  0
 30 32  1  0
 29 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 33  1  0
 32 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 32  1  0
M  CHG  4  32   1  33   1  44  -1  45  -1
M  END
>  <MOL_ID>
molbank-2024-M1855-s004-mod

>  <DOI>
10.3390/M1855

$$$$

File : molbank-2024-M1855-s003.mol

 65 71  0  0  0  0  0  0  0  0999 V2000
   -3.9221    0.9012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9221    0.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2077   -0.3363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4932    0.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4932    0.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2077    1.3137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7113   -0.1779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2236    0.4887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7086    1.1561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6366   -0.3363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2077    2.1387    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3511    0.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0655   -0.3363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0655   -1.1613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3511   -1.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6366   -1.1613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5402    2.6236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7952    3.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6202    3.4082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8751    2.6236    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3102    4.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4897    3.9894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0048    4.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3404    5.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1609    5.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6458    4.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8555    6.0780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4536   -0.9634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6466   -1.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0057   -1.5765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1910    6.8317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7507   -2.3611    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.0946   -0.5218    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.7124   -0.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2644   -0.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0094    0.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2025    0.8759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3496    0.2628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3027   -2.9742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0478   -3.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2408   -3.9303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6888   -3.3172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9437   -2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4805   -3.7705    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.9304   -4.3814    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5414   -4.9315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3195   -3.8313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3803   -4.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4267   -4.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9787   -5.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7238   -6.2186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0832   -6.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6352   -5.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2758   -6.8317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0710   -1.0374    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8780   -1.2089    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0915   -0.4121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6645   -2.0058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6749   -1.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8884   -2.2194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6853   -2.4329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2686   -1.8495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0551   -1.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2582   -0.8391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0655   -2.0631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  2 10  1  0
  6 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 10  1  0
 11 17  1  0
 17 18  2  0
 18 19  1  0
 20 11  1  0
 18 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 24 27  1  0
  7 28  1  0
 28 29  1  0
 28 30  1  0
 20 19  2  0
 27 31  1  0
 30 32  1  0
 29 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 33  1  0
 32 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 32  1  0
 44 45  1  0
 45 46  2  0
 45 47  2  0
 45 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  2  0
 53 48  1  0
 51 54  1  0
 55 56  1  0
 56 57  2  0
 56 58  2  0
 56 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  2  0
 64 59  1  0
 62 65  1  0
M  CHG  4  32   1  33   1  44  -1  55  -1
M  END
>  <MOL_ID>
molbank-2024-M1855-s003

>  <DOI>
10.3390/M1855

$$$$

File : molbank-2024-M1855-s003-mod.mol

 65 71  0  0  0  0  0  0  0  0999 V2000
    1.1393    2.0494    0.0022 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2943    1.3972   -0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3589    0.0753   -0.0201 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2499   -0.6542   -0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0169    1.3985    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9754   -1.9986   -0.0180 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3813   -2.1391   -0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9500   -0.9690    0.0059 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4733    2.1246   -0.0192 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2260    2.0943    0.0193 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2014    3.5676   -0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5181    4.3352    0.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4372    3.9784   -1.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654    2.4644   -1.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3155    1.7511   -1.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4371    3.3566    0.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7569    3.6277    0.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3371    2.5611   -0.2708 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4625    1.6352   -0.4578 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4411    4.8940    0.6621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8036    5.0472    0.4141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4367    6.2250    0.7526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7179    7.2569    1.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3605    7.1072    1.5883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7232    5.9296    1.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3443    8.4163    1.6726 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592   -3.0841   -0.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7784   -3.9529    1.2139 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7561   -3.9398   -1.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5445    9.4365    2.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0458   -3.1383   -2.4760 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.8360   -4.9656    1.2608 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.9652   -4.6864    1.8820 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9848   -5.6170    1.9475 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8086   -6.8555    1.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6080   -7.1124    0.7054 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6317   -6.1345    0.6855 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2754   -3.1166   -2.9519 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5860   -2.3727   -4.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5859   -1.6439   -4.7000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3054   -1.6910   -4.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0689   -2.4617   -3.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2926   15.4615    9.3717 O   0  5  0  0  0  0  0  0  0  0  0  0
   11.6463   15.6837    7.9783 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.6654   16.5092    7.2909 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8999   14.4365    7.2739 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1601   16.5854    7.9760 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3665   15.9105    7.9666 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5541   16.6179    7.9590 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5354   18.0001    7.9662 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3290   18.6749    7.9814 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1414   17.9675    7.9885 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8301   18.7713    7.9580 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4573   24.7963   16.4695 O   0  5  0  0  0  0  0  0  0  0  0  0
   22.8110   25.0185   15.0761 S   0  0  0  0  0  0  0  0  0  0  0  0
   21.8301   25.8440   14.3888 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0646   23.7713   14.3717 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3248   25.9202   15.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5312   25.2453   15.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7189   25.9527   15.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7001   27.3349   15.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4937   28.0097   15.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3061   27.3024   15.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9948   28.1061   15.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  2 10  1  0
  6 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 10  1  0
 11 17  1  0
 17 18  2  0
 18 19  1  0
 20 11  1  0
 18 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 24 27  1  0
  7 28  1  0
 28 29  1  0
 28 30  1  0
 20 19  2  0
 27 31  1  0
 30 32  1  0
 29 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 33  1  0
 32 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 32  1  0
 44 45  1  0
 45 46  2  0
 45 47  2  0
 45 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  2  0
 53 48  1  0
 51 54  1  0
 55 56  1  0
 56 57  2  0
 56 58  2  0
 56 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  2  0
 64 59  1  0
 62 65  1  0
M  CHG  4  32   1  33   1  44  -1  55  -1
M  END
>  <MOL_ID>
molbank-2024-M1855-s003-mod

>  <DOI>
10.3390/M1855

$$$$

File : molbank-2024-M1855-s002.mol

 53 59  0  0  0  0  0  0  0  0999 V2000
   -2.8393    0.1965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8393   -0.6285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1248   -1.0410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4104   -0.6285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4104    0.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1248    0.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6285   -0.8825    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1408   -0.2160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6257    0.4514    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5538   -1.0410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1248    1.4340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2683   -0.6285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9827   -1.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9827   -1.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2683   -2.2785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5538   -1.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4574    1.9189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7123    2.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5373    2.7036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7923    1.9189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2274    3.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4069    3.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0780    3.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2576    4.7059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0781    4.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5630    4.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2274    5.3733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3708   -1.6681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4362   -1.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9228   -2.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6679   -3.0658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9882   -1.2265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7952   -1.3980    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0087   -0.6011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5816   -2.1949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5921   -1.6115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8056   -2.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6025   -2.6220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1858   -2.0386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9723   -1.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1754   -1.0282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9827   -2.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2180   -3.6767    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6071   -4.2269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8290   -3.1266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7681   -4.2877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5751   -4.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1271   -4.7293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8722   -5.5139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0652   -5.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5132   -5.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4242   -6.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1082    6.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  2 10  1  0
  6 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 10  1  0
 11 17  1  0
 17 18  2  0
 18 19  1  0
 20 11  1  0
 18 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 24 27  1  0
  7 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 29 32  1  0
 20 19  2  0
 32 33  1  0
 33 34  2  0
 33 35  2  0
 33 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 36  1  0
 39 42  1  0
 31 43  1  0
 43 44  2  0
 43 45  2  0
 43 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  2  0
 51 46  1  0
 49 52  1  0
 27 53  1  0
M  END
>  <MOL_ID>
molbank-2024-M1855-s002

>  <DOI>
10.3390/M1855

$$$$

File : molbank-2024-M1855-s002-mod.mol

 53 59  0  0  0  0  0  0  0  0999 V2000
    2.8807   -2.8547   -0.0408 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2814   -1.5901   -0.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4279   -0.5787   -0.0243 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1191   -0.8008   -0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6491   -2.1271   -0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5910   -3.1664   -0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0865   -0.8260    0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7052   -2.0700   -0.0026 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6399   -1.3188   -0.0493 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1805   -4.4996   -0.0331 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4243   -2.5601   -0.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9091   -2.2250   -0.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3532   -1.3320    0.9389 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4885   -0.0685    0.9607 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0160   -0.4662    1.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8817   -5.5681   -0.5073 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1027   -6.6656   -0.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0433   -6.2795    0.2724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0326   -5.0055    0.4568 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4613   -8.0592   -0.6724 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5711   -9.0995   -0.4137 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9068  -10.3934   -0.7541 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1298  -10.6595   -1.3542 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0187   -9.6253   -1.6127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6862   -8.3287   -1.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4577  -11.9352   -1.6889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0178    1.4608    0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7578    1.9676   -1.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7339    1.9542    1.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6518    3.3793    1.3359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6768    3.3933   -1.2828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3829    4.0090   -2.4823 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0362    5.3871   -2.4882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1384    3.1414   -3.5807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1143    3.9330   -2.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7444    4.9788   -1.5159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1028    4.9193   -1.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8310    3.8140   -1.6654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2007    2.7680   -2.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8434    2.8300   -2.5675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3119    3.7492   -1.3935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3348    3.9820    2.5553 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3337    5.3896    2.3610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5204    3.2273    2.7651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2946    3.6704    3.9429 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6818    4.5839    4.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4976    4.3397    5.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3370    3.1820    6.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3609    2.2683    5.7697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4587    2.5153    4.6842 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2264    2.9158    7.3078 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7319  -12.1377   -2.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  2 10  1  0
  6 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 10  1  0
 11 17  1  0
 17 18  2  0
 18 19  1  0
 20 11  1  0
 18 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 24 27  1  0
  7 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 29 32  1  0
 20 19  2  0
 32 33  1  0
 33 34  2  0
 33 35  2  0
 33 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 36  1  0
 39 42  1  0
 31 43  1  0
 43 44  2  0
 43 45  2  0
 43 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  2  0
 51 46  1  0
 49 52  1  0
 27 53  1  0
M  END
>  <MOL_ID>
molbank-2024-M1855-s002-mod

>  <DOI>
10.3390/M1855

$$$$

File : molbank-2024-M1854-s002.mol

 26 29  0  0  0  0  0  0  0  0999 V2000
   -0.8292  -12.8295    0.0303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6137  -11.8805    0.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0210  -10.4806    0.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9692   -9.2904    0.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1752   -7.9858    0.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0616   -6.8358    0.0961 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4215   -6.3606   -1.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5120   -6.9879   -2.2604 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8367   -5.9946   -3.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0526   -6.0321   -4.5279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3387   -4.8211   -5.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5912   -4.8180   -6.8751 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.4165   -3.6124   -4.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2163   -3.5665   -3.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9291   -4.7848   -2.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6749   -5.0198   -1.1580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9839  -11.9692   -0.0114 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6996  -13.1442    0.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9560  -13.1967   -0.3578 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3952  -14.5157   -0.3228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6493  -14.9940   -0.7475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9262  -16.3657   -0.6907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9804  -17.2596   -0.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7388  -16.8082    0.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4680  -15.4341    0.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0368  -14.5943    0.6127 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 26  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2024-M1854-s002

>  <DOI>
10.3390/M1854

$$$$

File : molbank-2024-M1854-s002-mod.mol

 26 29  0  0  0  0  0  0  0  0999 V2000
   -2.6865   -8.0369   -0.0144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4917   -8.2439   -0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5265   -7.0866   -0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3075   -5.7710   -0.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3275   -4.5961   -0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0754   -3.3364   -0.0049 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4017   -2.1360   -0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9700   -0.9573    0.0066 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0168    1.3913    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1710    2.0911    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1504    3.8269    0.0110 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3829    1.4156   -0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4144    0.0358   -0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2298   -0.6824   -0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9362   -2.0034   -0.0172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0271   -9.5090   -0.0377 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9144  -10.5729   -0.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1972  -10.4603   -0.0167 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9300  -11.5911   -0.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3335  -11.7341   -0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9050  -12.9815   -0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1140  -14.1207   -0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7416  -14.0057   -0.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1441  -12.7479   -0.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4488  -12.2681   -0.0482 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 26  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2024-M1854-s002-mod

>  <DOI>
10.3390/M1854

$$$$

File : molbank-2024-M1853-s002.mol

 50 54  0  0  0  0  0  0  0  0999 V2000
   -1.6494    2.1436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0619    1.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6494    0.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8244    0.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4119    1.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4131    1.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    1.4286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6506    2.1430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8256    2.1436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4131    2.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4119    2.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8244    2.1436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0619    0.0003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8869    0.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2994    0.7153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2994   -0.7136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1244   -0.7136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5369   -1.4280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3619   -1.4280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7744   -0.7136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3619    0.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5369    0.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7739    0.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1864    1.4297    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3614    1.4297    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5989    0.7153    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7744   -2.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3619   -2.8569    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1869   -2.8563    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5994   -2.1418    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.0003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    0.7141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -0.7147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1244   -0.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5369   -1.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3619   -1.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7744   -0.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3619   -0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7744    0.7141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625    1.4286    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5994    0.7141    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7744   -2.1436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3619   -2.8580    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1869   -2.8580    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5994   -2.1436    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    1.4286    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  6 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
  1 14  2  0
  5 14  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 19 24  2  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 23 25  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
 21 29  1  0
 18 19  1  0
  3 15  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 37 42  2  0
 43 44  1  0
 43 45  1  0
 41 43  1  0
 46 47  1  0
 46 48  1  0
 46 49  1  0
 39 46  1  0
 36 37  1  0
  8 33  1  0
 43 50  1  0
M  END
>  <MOL_ID>
molbank-2024-M1853-s002

>  <DOI>
10.3390/M1853

$$$$

File : molbank-2024-M1853-s002-mod.mol

 50 54  0  0  0  0  0  0  0  0999 V2000
    0.1828    5.5330   -0.6738 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4164    6.0962   -0.8074 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5670    5.3061   -0.8130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4740    3.9327   -0.6828 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2199    3.3385   -0.5445 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0730    1.8861   -0.4031 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1814    1.0399   -0.4001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9975   -0.3238   -0.2648 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7134   -0.8541   -0.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3812   -0.0424   -0.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2257    1.3445   -0.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3487    2.2043   -0.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2141    3.5391   -0.4001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574    4.1428   -0.5395 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8222    5.9075   -0.9515 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0448    7.1303   -0.4303 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1869    7.6704    0.2409 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2184    7.7544   -0.6532 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4161    9.0595   -0.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8600    9.4599    1.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0573   10.7486    1.4750 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8074   11.6399    0.7299 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3628   11.2442   -0.4730 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1736    9.9553   -0.9318 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1799   12.2187   -1.2815 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5230   12.1302   -0.9000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0602   11.9120   -2.6413 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7151   13.5184   -1.0540 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4542   11.1840    2.7857 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7457   10.1178    3.3500 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4728   11.5811    3.6586 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5843   12.2572    2.5651 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1056   -1.1774   -0.2616 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0066   -2.4122   -0.7926 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9844   -2.7509   -1.3573 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0405   -3.2715   -0.6978 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9804   -4.5123   -1.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3038   -4.6381   -2.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2467   -5.8641   -3.1815 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8620   -6.9656   -2.6158 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5370   -6.8435   -1.4151 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6023   -5.6192   -0.7793 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2067   -8.0465   -0.8024 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5238   -8.1335   -1.2658 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2099   -7.9193    0.5908 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5125   -6.0015   -4.4904 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9778   -4.7620   -4.8576 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4005   -6.4378   -5.4796 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4777   -6.9324   -4.3492 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -9.2035   -1.1634 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  6 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
  1 14  2  0
  5 14  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 19 24  2  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 23 25  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
 21 29  1  0
 18 19  1  0
  3 15  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 37 42  2  0
 43 44  1  0
 43 45  1  0
 41 43  1  0
 46 47  1  0
 46 48  1  0
 46 49  1  0
 39 46  1  0
 36 37  1  0
  8 33  1  0
 43 50  1  0
M  END
>  <MOL_ID>
molbank-2024-M1853-s002-mod

>  <DOI>
10.3390/M1853

$$$$

File : molbank-2024-M1852-s002.mol

 23 24  0  0  1  0  0  0  0  0999 V2000
   -2.8991    0.3271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8991   -0.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1846   -0.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4702   -0.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4702    0.3271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1846    0.7396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9711   -0.0573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7557    0.7396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7557   -0.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5330    1.5339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6480   -1.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0412    0.5260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0412   -0.6969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6246    1.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7557   -1.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3390    0.6969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4702   -0.6969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1846   -1.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0535    1.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7680    0.6969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0535    1.9344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8991   -0.6969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1846   -1.9344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  1  1
  3  7  1  1
  5  8  1  1
  9  4  1  1
  8 10  2  0
  9 11  2  0
  8 12  1  0
  9 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 18 22  1  0
 18 23  1  0
M  END
>  <MOL_ID>
molbank-2024-M1852-s002

>  <DOI>
10.3390/M1852

$$$$

File : molbank-2024-M1852-s002-mod.mol

 23 24  0  0  1  0  0  0  0  0999 V2000
    4.4976    3.8248    6.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3002    3.2644    6.2061 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5163    1.7694    6.4545 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1436    1.2247    5.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5494    1.8827    5.1538 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5011    2.6984    6.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6948    1.8093    7.3288 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6335    0.8370    5.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3530    1.6796    3.9335 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3416   -0.3354    5.2191 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8406    2.4580    3.1484 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9233    1.2079    5.2257 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1072    1.2201    3.7372 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9135    0.1470    5.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4049    1.7011    2.5609 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3157    0.7588    5.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0111    1.0724    2.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7288    1.5792    1.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3592   -0.3591    5.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7605    0.2464    5.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2296   -1.1206    6.6626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0127    1.0858    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1642    1.0497    1.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  1  0
  3  7  1  0
  5  8  1  0
  9  4  1  0
  8 10  2  0
  9 11  2  0
  8 12  1  0
  9 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 18 22  1  0
 18 23  1  0
M  END
>  <MOL_ID>
molbank-2024-M1852-s002-mod

>  <DOI>
10.3390/M1852

$$$$

File : molbank-2024-M1851-s002.mol

 29 31  0  0  0  0  0  0  0  0999 V2000
   -3.2077   -1.4395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2077   -2.2645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4932   -2.6770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7787   -2.2645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7787   -1.4395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4932   -1.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4932   -0.2048    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0667   -1.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3548   -1.4395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0667   -0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3548    0.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3548    1.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0667    1.4380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0667    2.2630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7812    2.6755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4957    2.2630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4957    1.4380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7812    1.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0692    0.2048    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.0284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0692    1.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7837    1.4395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7837    2.2645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0692    2.6770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3548    2.2645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3548    1.4395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4957    1.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2077    0.6173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  5  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  6
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 11 19  1  0
 19 20  1  0
 19 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 23 28  1  0
 28 29  3  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  28  29
M  SBL   1  1  30
M  SMT   1 CN
M  SBV   1  30   -0.7120    0.4111
M  END
>  <MOL_ID>
molbank-2024-M1851-s002

>  <DOI>
10.3390/M1851

$$$$

File : molbank-2024-M1851-s002-mod.mol

 29 31  0  0  0  0  0  0  0  0999 V2000
   -6.7561    0.9098    0.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9486   -0.2378    0.8704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8900   -0.8160    1.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6342   -0.2508    1.4883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4294    0.9091    0.7379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5032    1.4921    0.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3165    2.6174   -0.6658 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0867    1.5203    0.6677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9119    2.5300    0.0136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0552    0.9587    1.3288 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7234    1.5649    1.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0009    1.0662    0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7265    1.5559   -1.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3844    2.7693   -1.7876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0497    3.2184   -2.9130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0571    2.4540   -3.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3992    1.2406   -2.9044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7304    0.7892   -1.7820 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0684    1.1799    2.4823 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3311    1.6255    2.6354 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4307    0.4691    3.3288 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0308    1.3476    3.8087 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9384    2.2837    4.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6287    1.9957    5.5065 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4239    0.7923    6.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5311   -0.1321    5.6290 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8372    0.1412    4.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1513    3.5295    3.6533 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3201    4.5178    3.1192 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  5  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 11 19  1  0
 19 20  1  0
 19 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 23 28  1  0
 28 29  3  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  28  29
M  SBL   1  1  30
M  SMT   1 CN
M  SBV   1  30   -0.7120    0.4111
M  END
>  <MOL_ID>
molbank-2024-M1851-s002-mod

>  <DOI>
10.3390/M1851

$$$$

File : molbank-2024-M1850-s002.mol

 13 14  0  0  1  0  0  0  0  0999 V2000
   -1.0305    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0305   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3160   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3984   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3984    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3160    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4430    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8274   -0.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3160   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1129   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8274   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1129    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1129    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  1  7  1  0        0
  1  8  1  0        0
  2  9  1  1        0
  6  9  1  1        0
  4 10  1  1        0
 10 11  2  0        0
  5 12  2  0        0
 12 13  1  0        0
M  END
>  <MOL_ID>
molbank-2024-M1850-s002

>  <DOI>
10.3390/M1850

$$$$

File : molbank-2024-M1850-s002-mod.mol

 13 14  0  0  1  0  0  0  0  0999 V2000
   -0.6342    1.4696    1.8522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1159    1.0833    1.6884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9010    1.2589    2.9941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0682    2.7555    3.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7527    3.4386    2.9409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1045    2.9254    1.6551 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2666    0.9538    0.7282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0722    1.1853    3.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2120    2.3137    0.7629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1870    3.3256    2.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9507    2.5280    1.7588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2217    4.3848    3.6749 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0834    5.0155    3.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  1  7  1  0        0
  1  8  1  0        0
  2  9  1  0        0
  6  9  1  0        0
  4 10  1  0        0
 10 11  2  0        0
  5 12  2  0        0
 12 13  1  0        0
M  END
>  <MOL_ID>
molbank-2024-M1850-s002-mod

>  <DOI>
10.3390/M1850

$$$$

File : molbank-2024-M1849-s002.mol

 18 17  0  0  0  0  0  0  0  0999 V2000
   -1.5445    1.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3695    1.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6244    0.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9570   -0.0664    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.2896    0.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6715   -0.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2425   -0.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3859   -0.0664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1004   -0.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8149   -0.0664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7524    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5774    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9899    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8149    0.7145    0.0000 S   0  5  0  0  0  0  0  0  0  0  0  0
    3.5774    1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3399   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5149   -0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7524   -1.4289    0.0000 S   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  4  6  1  0
  4  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 11 16  1  0
 16 17  2  0
 16 18  1  0
M  CHG  3   4   1  14  -1  18  -1
M  STY  1   1 GEN
M  SLB  1   1   1
M  SAL   1 10   3   1   2   4   5   6   7   8   9  10
M  SDI   1  4   -0.0664    1.7875   -0.0664   -1.3750
M  SDI   1  4   -6.0476   -1.3750   -6.0476    1.7875
M  END
>  <MOL_ID>
molbank-2024-M1849-s002

>  <DOI>
10.3390/M1849

$$$$

File : molbank-2024-M1849-s002-mod.mol

 18 17  0  0  0  0  0  0  0  0999 V2000
   -2.4206    0.7768   -2.6791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0535    0.2609   -3.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0365    1.0993   -2.3980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7232    1.5724   -1.1821 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.1048    1.0460   -1.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0127    1.0858    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7568    3.0410   -1.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7288    1.5792    1.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0111    1.0724    2.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7050    1.5658    3.7651 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6894   12.5337   11.5461 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0111   10.5886   11.5387 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5052    9.7528   11.5271 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5285    8.0410   11.5177 S   0  5  0  0  0  0  0  0  0  0  0  0
    7.9761   10.6289   11.5177 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9180   12.7752    9.8667 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5716   11.5112    8.7651 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4931   14.2806    9.2888 S   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  4  6  1  0
  4  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 11 16  1  0
 16 17  2  0
 16 18  1  0
M  CHG  3   4   1  14  -1  18  -1
M  STY  1   1 GEN
M  SLB  1   1   1
M  SAL   1 10   3   1   2   4   5   6   7   8   9  10
M  SDI   1  4   -0.0664    1.7875   -0.0664   -1.3750
M  SDI   1  4   -6.0476   -1.3750   -6.0476    1.7875
M  END
>  <MOL_ID>
molbank-2024-M1849-s002-mod

>  <DOI>
10.3390/M1849

$$$$

File : molbank-2024-M1848-s002.mol

 23 24  0  0  1  0  0  0  0  0999 V2000
   -0.0096   -2.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7073   -1.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4241   -2.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1410   -1.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5748   -1.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7073   -0.8215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7265   -1.6493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1506   -1.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1506   -0.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8627   -0.4160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5748   -0.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5748   -1.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8627   -2.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4386   -2.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1410   -0.8243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8555    0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1410    0.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1410    1.6507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8555    2.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5700    1.6507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5700    0.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8555   -0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  4 16  1  0
  2  7  1  1
  8 15  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  9 14  1  0
  9 15  1  0
 21 22  2  0
 20 21  1  0
 19 20  2  0
 18 19  1  0
 17 18  2  0
 17 22  1  0
 17 23  1  0
 16 23  1  0
M  END
>  <MOL_ID>
molbank-2024-M1848-s002

>  <DOI>
10.3390/M1848

$$$$

File : molbank-2024-M1848-s002-mod.mol

 23 24  0  0  1  0  0  0  0  0999 V2000
   -2.7024    3.2765    1.8254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2422    3.3248    3.2562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6362    3.8974    3.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6629    3.1592    3.6728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0393    3.6724    3.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0614    2.9377    3.9746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3935    4.1486    4.0580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4292    2.6276    1.8183 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4973    1.8322    0.6332 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5689    0.4567    0.5161 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7910   -0.1824    0.6111 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9414    0.5540    0.8238 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8698    1.9295    0.9405 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6477    2.5686    0.8460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8340    2.5296    0.5229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4399    1.9341    4.2169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5089    0.3451    6.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2675   -0.0755    6.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0748   -1.3939    6.8184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1234   -2.2918    6.7472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3648   -1.8712    6.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5589   -0.5516    5.9448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7191    1.7825    5.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  4 16  1  0
  2  7  1  0
  8 15  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  9 14  1  0
  9 15  1  0
 21 22  2  0
 20 21  1  0
 19 20  2  0
 18 19  1  0
 17 18  2  0
 17 22  1  0
 17 23  1  0
 16 23  1  0
M  END
>  <MOL_ID>
molbank-2024-M1848-s002-mod

>  <DOI>
10.3390/M1848

$$$$

File : molbank-2024-M1847-s002.mol

214228  0  0  1  0  0  0  0  0999 V2000
   -1.6279   -1.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2154   -2.6248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4174   -2.4163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3755   -2.6248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0370   -1.9104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8345   -2.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4249   -2.1241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2470   -1.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8374   -1.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0404   -1.6234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4718   -3.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7153   -5.9580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1415   -5.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7462   -4.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0759   -4.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5022   -5.2201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1063   -5.9409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2934   -3.7787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0455   -3.0935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0404   -2.6248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2734   -3.3370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6847   -2.6248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5069   -2.6248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9176   -3.3370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5069   -4.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6847   -4.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4512   -3.3370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1730   -2.4117    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1808   -1.4057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3867   -1.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6343   -1.6234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2175   -1.0401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0145   -1.2533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2282   -2.0502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6449   -2.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8480   -2.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4082   -1.9379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8207   -2.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6182   -2.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4111   -2.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9986   -1.9379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2011   -2.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7886   -1.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5030   -1.0201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4990   -3.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6150   -5.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0642   -5.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6918   -4.5584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8708   -4.5143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4222   -5.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7940   -5.9363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6780   -3.7369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9476   -3.0923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7627   -3.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3514   -2.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5292   -2.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1185   -3.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5292   -4.0766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3514   -4.0766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5849   -3.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9957   -2.6523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2080   -2.4386    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.2152   -1.4314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4211   -1.6446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6112   -2.1510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6040   -3.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0231   -2.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2290   -2.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0159   -3.5822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5969   -4.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3909   -3.9517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3981   -2.9451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4085   -4.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7989   -4.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4082  -10.7511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8207  -11.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6182  -11.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4111  -11.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9986  -10.7511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2011  -10.9602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7886  -10.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9636  -10.2458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4990  -12.5941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6150  -14.7936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0636  -14.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6918  -13.3716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8708  -13.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4222  -14.0161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7940  -14.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6780  -12.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9476  -11.9055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7627  -12.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3514  -11.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5292  -11.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1185  -12.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5292  -12.8892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3514  -12.8892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5849  -12.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9957  -11.4655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2080  -11.2518    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.2146  -10.2446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4206  -10.4577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6112  -10.9642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6040  -11.9702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0231  -11.3887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2285  -11.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0153  -12.3953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5963  -12.9769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3909  -12.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3981  -11.7583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2011   -9.5313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7903   -8.8192    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7527   12.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3402   11.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5421   12.1421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7492   11.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1617   12.6480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9592   12.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5496   12.4343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3717   13.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9621   13.1487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1652   12.9350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5965   10.7620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4095    8.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9832    9.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3785   10.0240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2007   10.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6269    9.3383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2310    8.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4181   10.7797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1703   11.4649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1652   11.9336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3981   11.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8095   11.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6316   11.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0424   11.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6316   10.5093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8095   10.5093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5760   11.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9517   12.1467    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9439   13.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7380   12.9408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7590   12.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3423   13.5183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1392   13.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3529   12.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7697   11.9244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9727   12.1381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7568   12.8617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1693   12.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9668   12.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7597   12.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3472   12.8617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5497   12.6526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1372   13.3670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3122   13.3670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8476   11.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9637    8.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4123    9.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0404   10.2412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2194   10.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7708    9.5966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1427    8.8639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0266   11.0633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2962   11.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1114   11.4357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7000   12.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8779   12.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4671   11.4357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8779   10.7236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7000   10.7236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9335   11.4357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3443   12.1473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5566   12.3610    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.5632   13.3682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7692   13.1556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9599   12.6486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9527   11.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3717   12.2240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5771   12.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3640   11.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9449   10.6359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7395   10.8485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7467   11.8551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5497   14.0820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1389   14.7936    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0433   -1.9379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6308   -2.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8333   -2.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0403   -2.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4528   -1.9379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2503   -2.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6628   -1.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5038   -3.0923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9524   -3.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7734   -3.7369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5806   -4.5143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4558   -2.6523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8671   -1.9402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4558   -1.2280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6893   -1.9402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2434   -2.4386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8745   -3.8136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6619   -3.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8678   -2.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8402   -2.1510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2080   -0.7754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4211   -1.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2152   -1.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9484   -1.0201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2363   -2.2530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2363   -1.4309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5247   -1.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0429   -4.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 17 12  2  0        0
 17 16  1  0        0
 15 16  2  0        0
 15 11  1  0        0
 14 15  1  0        0
 13 14  2  0        0
 12 13  1  0        0
 11 18  2  0        0
 11 19  1  0        0
  3 19  1  0        0
 25 26  2  0        0
 24 25  1  0        0
 23 24  2  0        0
 22 23  1  0        0
 21 26  1  0        0
 21 22  2  0        0
 21 27  1  0        0
 20 27  1  0        0
  2 20  1  0        0
 29 30  1  0        0
 28 30  1  0        0
  4 28  1  0        0
 35 36  2  0        0
 34 35  1  0        0
 33 34  2  0        0
 32 33  1  0        0
 31 32  2  0        0
 31 36  1  0        0
  9 31  1  0        0
  1  2  1  1        0
  2  3  1  1        0
  4  3  1  1        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  1  7  1  0        0
  6  8  1  0        0
  7  9  1  0        0
  9 10  1  0        0
  8 10  1  0        0
 51 46  2  0        0
 51 50  1  0        0
 49 45  1  0        0
 49 50  2  0        0
 48 49  1  0        0
 47 48  2  0        0
 46 47  1  0        0
 45 53  1  0        0
 45 52  2  0        0
 39 53  1  0        0
 60 61  1  0        0
 58 59  2  0        0
 57 58  1  0        0
 56 57  2  0        0
 55 56  1  0        0
 54 55  2  0        0
 54 59  1  0        0
 54 60  1  0        0
 38 61  1  0        0
 63 64  1  0        0
 62 64  1  0        0
 40 62  1  0        0
 70 71  2  0        0
 69 70  1  0        0
 68 69  2  0        0
 67 68  1  0        0
 66 71  1  0        0
 66 67  2  0        0
 66 72  1  0        0
 65 72  1  0        0
 37 65  1  0        0
 37 38  1  1        0
 38 39  1  1        0
 40 39  1  1        0
 40 41  1  0        0
 41 42  1  0        0
 42 37  1  0        0
 42 43  1  0        0
 43 44  1  0        0
 89 84  2  0        0
 89 88  1  0        0
 87 83  1  0        0
 87 88  2  0        0
 86 87  1  0        0
 85 86  2  0        0
 84 85  1  0        0
 83 91  1  0        0
 83 90  2  0        0
 77 91  1  0        0
 98 99  1  0        0
 96 97  2  0        0
 95 96  1  0        0
 94 95  2  0        0
 93 94  1  0        0
 92 93  2  0        0
 92 97  1  0        0
 92 98  1  0        0
 76 99  1  0        0
101102  1  0        0
100102  1  0        0
 78100  1  0        0
108109  2  0        0
107108  1  0        0
106107  2  0        0
105106  1  0        0
104109  1  0        0
104105  2  0        0
104110  1  0        0
103110  1  0        0
 75103  1  0        0
111112  1  0        0
 81111  1  0        0
 75 76  1  1        0
 76 77  1  1        0
 78 77  1  1        0
 78 79  1  0        0
 79 80  1  0        0
 80 75  1  0        0
 80 81  1  0        0
 81 82  2  0        0
129124  2  0        0
129128  1  0        0
127128  2  0        0
127123  1  0        0
126127  1  0        0
125126  2  0        0
124125  1  0        0
123130  2  0        0
123131  1  0        0
115131  1  0        0
137138  2  0        0
136137  1  0        0
135136  2  0        0
134135  1  0        0
133138  1  0        0
133134  2  0        0
133139  1  0        0
132139  1  0        0
114132  1  0        0
141142  1  0        0
140142  1  0        0
116140  1  0        0
147148  2  0        0
146147  1  0        0
145146  2  0        0
144145  1  0        0
143144  2  0        0
143148  1  0        0
121143  1  0        0
113114  1  1        0
114115  1  1        0
116115  1  1        0
116117  1  0        0
117118  1  0        0
118113  1  0        0
113119  1  0        0
118120  1  0        0
119121  1  0        0
121122  1  0        0
120122  1  0        0
163158  2  0        0
163162  1  0        0
161157  1  0        0
161162  2  0        0
160161  1  0        0
159160  2  0        0
158159  1  0        0
157165  1  0        0
157164  2  0        0
151165  1  0        0
172173  1  0        0
170171  2  0        0
169170  1  0        0
168169  2  0        0
167168  1  0        0
166167  2  0        0
166171  1  0        0
166172  1  0        0
150173  1  0        0
175176  1  0        0
174176  1  0        0
152174  1  0        0
182183  2  0        0
181182  1  0        0
180181  2  0        0
179180  1  0        0
178183  1  0        0
178179  2  0        0
178184  1  0        0
177184  1  0        0
149177  1  0        0
185186  1  0        0
155185  1  0        0
149150  1  1        0
150151  1  1        0
152151  1  1        0
152153  1  0        0
153154  1  0        0
154149  1  0        0
154155  1  0        0
155156  2  0        0
195197  1  0        0
195196  2  0        0
194195  1  0        0
189194  1  0        0
199201  1  0        0
199200  2  0        0
198199  1  0        0
188198  1  0        0
204205  1  0        0
203204  2  0        0
202204  1  0        0
190202  1  0        0
208209  1  0        0
207208  2  0        0
206208  1  0        0
187206  1  0        0
212213  1  0        0
211212  2  0        0
210212  1  0        0
193210  1  0        0
187188  1  1        0
188189  1  1        0
190189  1  1        0
190191  1  0        0
191192  1  0        0
192187  1  0        0
192193  1  0        0
A   73
3
A   74
2
A  214
1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  9  11  12  13  14  15  16  17  18  19
M  SBL   1  1  10
M  SMT   1 BzO
M  SBV   1  10   -0.3718    0.6772
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  8  20  21  22  23  24  25  26  27
M  SBL   2  1  19
M  SMT   2 OBn
M  SBV   2  19    0.8250    0.0000
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  3  28  29  30
M  SBL   3  1  22
M  SMT   3 SEt
M  SBV   3  22   -0.7975   -0.2131
M  STY  1   4 SUP
M  SLB  1   4   4
M  SAL   4  6  31  32  33  34  35  36
M  SBL   4  1  29
M  SMT   4 Ph
M  SBV   4  29    0.7969    0.2137
M  STY  1   5 SUP
M  SLB  1   5   5
M  SAL   5  9  45  46  47  48  49  50  51  52  53
M  SBL   5  1  50
M  SMT   5 BzO
M  SBV   5  50   -0.3294    0.6491
M  STY  1   6 SUP
M  SLB  1   6   6
M  SAL   6  8  54  55  56  57  58  59  60  61
M  SBL   6  1  59
M  SMT   6 BnO
M  SBV   6  59    0.8250    0.0000
M  STY  1   7 SUP
M  SLB  1   7   7
M  SAL   7  3  62  63  64
M  SBL   7  1  62
M  SMT   7 SEt
M  SBV   7  62   -0.7969   -0.2137
M  STY  1   8 SUP
M  SLB  1   8   8
M  SAL   8  8  65  66  67  68  69  70  71  72
M  SBL   8  1  71
M  SMT   8 OBn
M  SBV   8  71    0.7969    0.2131
M  STY  1   9 SUP
M  SLB  1   9   9
M  SAL   9  9  83  84  85  86  87  88  89  90  91
M  SBL   9  1  89
M  SMT   9 BzO
M  SBV   9  89   -0.3294    0.6491
M  STY  1  10 SUP
M  SLB  1  10  10
M  SAL  10  8  92  93  94  95  96  97  98  99
M  SBL  10  1  98
M  SMT  10 BnO
M  SBV  10  98    0.8250    0.0000
M  STY  1  11 SUP
M  SLB  1  11  11
M  SAL  11  3 100 101 102
M  SBL  11  1 101
M  SMT  11 SEt
M  SBV  11 101   -0.7969   -0.2137
M  STY  1  12 SUP
M  SLB  1  12  12
M  SAL  12  8 103 104 105 106 107 108 109 110
M  SBL  12  1 110
M  SMT  12 OBn
M  SBV  12 110    0.7969    0.2131
M  STY  1  13 SUP
M  SLB  1  13  13
M  SAL  13  2 111 112
M  SBL  13  1 112
M  SMT  13 OR
M  SBV  13 112   -0.4125   -0.7144
M  STY  1  14 SUP
M  SLB  1  14  14
M  SAL  14  9 123 124 125 126 127 128 129 130 131
M  SBL  14  1 130
M  SMT  14 BzO
M  SBV  14 130   -0.3718    0.6772
M  STY  1  15 SUP
M  SLB  1  15  15
M  SAL  15  8 132 133 134 135 136 137 138 139
M  SBL  15  1 139
M  SMT  15 OBn
M  SBV  15 139    0.8250    0.0000
M  STY  1  16 SUP
M  SLB  1  16  16
M  SAL  16  3 140 141 142
M  SBL  16  1 142
M  SMT  16 SEt
M  SBV  16 142   -0.7975   -0.2131
M  STY  1  17 SUP
M  SLB  1  17  17
M  SAL  17  6 143 144 145 146 147 148
M  SBL  17  1 149
M  SMT  17 Ph
M  SBV  17 149    0.7969    0.2137
M  STY  1  18 SUP
M  SLB  1  18  18
M  SAL  18  9 157 158 159 160 161 162 163 164 165
M  SBL  18  1 170
M  SMT  18 BzO
M  SBV  18 170   -0.3294    0.6491
M  STY  1  19 SUP
M  SLB  1  19  19
M  SAL  19  8 166 167 168 169 170 171 172 173
M  SBL  19  1 179
M  SMT  19 BnO
M  SBV  19 179    0.8250    0.0000
M  STY  1  20 SUP
M  SLB  1  20  20
M  SAL  20  3 174 175 176
M  SBL  20  1 182
M  SMT  20 SEt
M  SBV  20 182   -0.7969   -0.2137
M  STY  1  21 SUP
M  SLB  1  21  21
M  SAL  21  8 177 178 179 180 181 182 183 184
M  SBL  21  1 191
M  SMT  21 OBn
M  SBV  21 191    0.7969    0.2131
M  STY  1  22 SUP
M  SLB  1  22  22
M  SAL  22  2 185 186
M  SBL  22  1 193
M  SMT  22 OR
M  SBV  22 193   -0.4125   -0.7150
M  STY  1  23 SUP
M  SLB  1  23  23
M  SAL  23  4 194 195 196 197
M  SBL  23  1 205
M  SMT  23 AcO
M  SBV  23 205   -0.3294    0.6491
M  STY  1  24 SUP
M  SLB  1  24  24
M  SAL  24  4 198 199 200 201
M  SBL  24  1 209
M  SMT  24 AcO
M  SBV  24 209    0.8250    0.0000
M  STY  1  25 SUP
M  SLB  1  25  25
M  SAL  25  4 202 203 204 205
M  SBL  25  1 213
M  SMT  25 OAc
M  SBV  25 213   -0.7969   -0.2137
M  STY  1  26 SUP
M  SLB  1  26  26
M  SAL  26  4 206 207 208 209
M  SBL  26  1 217
M  SMT  26 OAc
M  SBV  26 217    0.7969    0.2131
M  STY  1  27 SUP
M  SLB  1  27  27
M  SAL  27  4 210 211 212 213
M  SBL  27  1 221
M  SMT  27 OAc
M  SBV  27 221   -0.7144   -0.4125
M  STY  1  28 DAT
M  SLB  1  28  28
M  SDT  28 Text
M  SDD  28     2.3698   -1.1748    DA    ALL  1       5
M  SED  28 BH3.THF, TMSOTf	DCM, 91%
M  STY  1  29 DAT
M  SLB  1  29  29
M  SDT  29 Text
M  SDD  29     8.7241  -12.9608    DA    ALL  1       5
M  SED  29 R = Me = 4	R = Bn = 5
M  STY  1  30 DAT
M  SLB  1  30  30
M  SDT  30 Text
M  SDD  30    10.7507   -5.2975    DA    ALL  1       5
M  SED  30 1. TEMPO, BAIB	DCM/H2O	2. MeI, K2CO3, DMF, 64%	or	BnBr, CsF, DMF, 58%
M  STY  1  31 DAT
M  SLB  1  31  31
M  SDT  31 Text
M  SDD  31    -3.5851   13.1906    DA    ALL  1       5
M  SED  31 3 steps, 53 - 58%
M  STY  1  32 DAT
M  SLB  1  32  32
M  SDT  32 Text
M  SDD  32     2.9283   10.6520    DA    ALL  1       5
M  SED  32 R = Me or Bn
M  STY  1  33 DAT
M  SLB  1  33  33
M  SDT  33 Text
M  SDD  33     1.9229    9.3589    DA    ALL  1       5
M  SED  33 GlcA building block
M  STY  1  34 DAT
M  SLB  1  34  34
M  SDT  34 Text
M  SDD  34    -6.6768   -1.1782    DA    ALL  1       5
M  SED  34 6 steps	42%
M  END
>  <MOL_ID>
molbank-2024-M1847-s002

>  <DOI>
10.3390/M1847

$$$$

File : molbank-2024-M1847-s002-mod.mol

214228  0  0  1  0  0  0  0  0999 V2000
    3.7515    3.1907    0.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4640    1.9171   -0.7439 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3712    1.1257   -0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8128    0.8421    1.4223 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1256    2.0692    2.0896 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1839    2.7959    1.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8019    3.9475   -0.5498 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5107    4.0710    2.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1262    5.1357    0.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5035    4.8025    1.5176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0144    1.2105    0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7205    3.2836    0.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5336    3.9948    0.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3262    3.3277    0.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3036    1.9317    0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5051    1.2203    0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7054    1.9000    0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1429    1.8999    0.0013 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0152    2.2571   -2.0573 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8157    1.7398   -4.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5407    1.3914   -4.7947 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0644    1.8161   -6.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8666    2.5817   -6.8464 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1435    2.9257   -6.4440 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6182    2.5046   -5.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3332    1.2808   -3.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4731   -0.0006    2.3087 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2045   -1.1099    4.7944 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2246   -0.3847    3.9144 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2704    5.8413   -0.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7568    7.0276    0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8066    7.6746   -0.6078 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3701    7.1355   -1.7492 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8833    5.9495   -2.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8372    5.2995   -1.6386 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9870   15.1835   15.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5348   14.6987   15.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8895   15.1836   16.4422 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7114   14.6762   17.6300 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0586   15.1372   17.5072 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7279   14.6762   16.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7487   13.1463   16.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5383   12.6746   17.4170 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8509   17.2189   17.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5792   21.4535   17.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6165   20.8572   16.6078 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7138   19.4822   16.5533 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7563   18.6920   17.1923 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7123   19.3003   17.8919 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6302   20.6763   17.9431 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0193   16.5340   17.6946 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8595   16.6352   16.4576 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0669   15.0445   12.3954 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5072   14.7917   11.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8788   15.3902   10.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8101   16.2416   10.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3701   16.4947   11.5292 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9949   15.8917   12.6048 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7517   14.3916   13.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8165   15.2285   14.0245 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9954   15.3047   19.1737 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.5058   14.9197   21.8332 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9929   14.4866   20.4489 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6217   14.6773   13.9159 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2516   14.8935   12.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3320   14.0386   12.2840 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8759   13.4586   11.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3463   13.7419    9.9082 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2695   14.6012    9.7944 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7220   15.1768   10.9257 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6550   15.5213   13.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8759   26.4535   26.8332 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8759   31.4535   31.8332 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.5549   40.1976   39.3246 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.5426   41.0335   38.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.1791   41.7177   37.9033 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.0792   40.6530   37.9138 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.1664   39.8918   39.1201 O   0  0  0  0  0  0  0  0  0  0  0  0
   43.4017   39.1917   39.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.5994   38.2496   38.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.7648   38.1800   37.2513 O   0  0  0  0  0  0  0  0  0  0  0  0
   42.2191   43.7186   38.7831 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.5123   46.5168   41.8982 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.2948   45.4014   42.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.5245   44.4859   41.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.9736   44.6923   39.8666 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.1850   45.8201   39.6306 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.9594   46.7250   40.6470 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.7344   43.8982   37.6838 O   0  0  0  0  0  0  0  0  0  0  0  0
   42.9805   42.6316   39.0141 O   0  0  0  0  0  0  0  0  0  0  0  0
   47.1791   43.4318   37.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
   48.4939   43.0494   37.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
   49.4747   44.0083   37.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
   49.1410   45.3496   37.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.8263   45.7320   37.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.8460   44.7732   36.9957 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.1097   42.3865   36.8332 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.5703   42.0243   38.1059 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.4565   41.4586   37.8225 S   0  0  0  0  0  0  0  0  0  0  0  0
   37.8759   40.5781   37.6051 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.3119   40.0573   37.6923 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.7962   39.4971   39.4264 O   0  0  0  0  0  0  0  0  0  0  0  0
   47.5311   38.5149   40.7584 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.5448   37.1327   40.7460 C   0  0  0  0  0  0  0  0  0  0  0  0
   48.7488   36.4535   40.7397 C   0  0  0  0  0  0  0  0  0  0  0  0
   49.9390   37.1565   40.7361 C   0  0  0  0  0  0  0  0  0  0  0  0
   49.9253   38.5388   40.7446 C   0  0  0  0  0  0  0  0  0  0  0  0
   48.7213   39.2180   40.7557 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.2186   39.2553   40.7700 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.7026   37.4878   38.0570 O   0  0  0  0  0  0  0  0  0  0  0  0
   44.8229   36.6293   36.9449 R   0  0  0  0  0  0  0  0  0  0  0  0
   62.4110   56.0256   54.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
   62.1235   54.7521   53.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
   61.0308   53.9606   53.9709 C   0  0  0  0  0  0  0  0  0  0  0  0
   61.4724   53.6771   55.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
   61.7852   54.9041   56.0750 O   0  0  0  0  0  0  0  0  0  0  0  0
   62.8434   55.6309   55.4546 C   0  0  0  0  0  0  0  0  0  0  0  0
   63.4614   56.7825   53.4356 O   0  0  0  0  0  0  0  0  0  0  0  0
   63.1702   56.9059   56.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
   63.7857   57.9706   54.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
   64.1630   57.6374   55.5030 O   0  0  0  0  0  0  0  0  0  0  0  0
   58.6451   54.0454   53.9941 C   0  0  0  0  0  0  0  0  0  0  0  0
   54.9390   56.1185   54.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
   56.1259   56.8297   54.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
   57.3333   56.1626   54.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
   57.3559   54.7666   54.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
   56.1544   54.0552   54.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
   54.9541   54.7350   54.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
   58.6616   52.8309   53.9874 O   0  0  0  0  0  0  0  0  0  0  0  0
   59.8025   54.7348   53.9867 O   0  0  0  0  0  0  0  0  0  0  0  0
   61.6747   55.0921   51.9281 O   0  0  0  0  0  0  0  0  0  0  0  0
   61.4752   54.5748   49.5954 C   0  0  0  0  0  0  0  0  0  0  0  0
   60.2002   54.2263   49.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
   59.7240   54.6511   47.9645 C   0  0  0  0  0  0  0  0  0  0  0  0
   60.5261   55.4166   47.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
   61.8030   55.7606   47.5414 C   0  0  0  0  0  0  0  0  0  0  0  0
   62.2777   55.3395   48.7695 C   0  0  0  0  0  0  0  0  0  0  0  0
   61.9927   54.1157   50.9343 C   0  0  0  0  0  0  0  0  0  0  0  0
   60.1327   52.8344   56.2941 S   0  0  0  0  0  0  0  0  0  0  0  0
   59.8640   51.7250   58.7798 C   0  0  0  0  0  0  0  0  0  0  0  0
   60.8841   52.4502   57.8998 C   0  0  0  0  0  0  0  0  0  0  0  0
   64.9299   58.6763   53.4852 C   0  0  0  0  0  0  0  0  0  0  0  0
   65.4163   59.8625   54.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   66.4662   60.5096   53.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
   67.0296   59.9704   52.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
   66.5429   58.7844   51.7191 C   0  0  0  0  0  0  0  0  0  0  0  0
   65.4968   58.1344   52.3468 C   0  0  0  0  0  0  0  0  0  0  0  0
   78.7085   69.2538   66.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
   78.6963   70.0896   64.9876 C   0  0  0  0  0  0  0  0  0  0  0  0
   77.3328   70.7739   64.8500 C   0  0  0  0  0  0  0  0  0  0  0  0
   76.2328   69.7091   64.8605 C   0  0  0  0  0  0  0  0  0  0  0  0
   76.3200   68.9479   66.0667 O   0  0  0  0  0  0  0  0  0  0  0  0
   77.5553   68.2478   66.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
   77.7530   67.3057   65.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
   76.9184   67.2361   64.1979 O   0  0  0  0  0  0  0  0  0  0  0  0
   76.3728   72.7747   65.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
   75.6659   75.5729   68.8449 C   0  0  0  0  0  0  0  0  0  0  0  0
   76.4484   74.4575   69.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
   76.6781   73.5420   68.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
   76.1273   73.7484   66.8133 C   0  0  0  0  0  0  0  0  0  0  0  0
   75.3386   74.8762   66.5773 C   0  0  0  0  0  0  0  0  0  0  0  0
   75.1130   75.7811   67.5937 C   0  0  0  0  0  0  0  0  0  0  0  0
   75.8881   72.9543   64.6305 O   0  0  0  0  0  0  0  0  0  0  0  0
   77.1341   71.6877   65.9607 O   0  0  0  0  0  0  0  0  0  0  0  0
   81.3327   72.4879   63.9665 C   0  0  0  0  0  0  0  0  0  0  0  0
   82.6475   72.1055   64.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
   83.6284   73.0644   64.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
   83.2946   74.4057   64.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
   81.9799   74.7881   64.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
   80.9997   73.8293   63.9424 C   0  0  0  0  0  0  0  0  0  0  0  0
   80.2634   71.4426   63.7798 C   0  0  0  0  0  0  0  0  0  0  0  0
   79.7240   71.0804   65.0526 O   0  0  0  0  0  0  0  0  0  0  0  0
   74.6101   70.5147   64.7692 S   0  0  0  0  0  0  0  0  0  0  0  0
   72.0296   69.6342   64.5517 C   0  0  0  0  0  0  0  0  0  0  0  0
   73.4656   69.1134   64.6390 C   0  0  0  0  0  0  0  0  0  0  0  0
   79.9498   68.5532   66.3731 O   0  0  0  0  0  0  0  0  0  0  0  0
   81.6848   67.5710   67.7050 C   0  0  0  0  0  0  0  0  0  0  0  0
   81.6985   66.1888   67.6926 C   0  0  0  0  0  0  0  0  0  0  0  0
   82.9025   65.5096   67.6864 C   0  0  0  0  0  0  0  0  0  0  0  0
   84.0927   66.2126   67.6828 C   0  0  0  0  0  0  0  0  0  0  0  0
   84.0789   67.5949   67.6912 C   0  0  0  0  0  0  0  0  0  0  0  0
   82.8750   68.2741   67.7024 C   0  0  0  0  0  0  0  0  0  0  0  0
   80.3723   68.3114   67.7166 C   0  0  0  0  0  0  0  0  0  0  0  0
   78.8563   66.5439   65.0036 O   0  0  0  0  0  0  0  0  0  0  0  0
   78.9765   65.6854   63.8915 R   0  0  0  0  0  0  0  0  0  0  0  0
   92.0014   84.7726   76.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
   93.2390   84.3395   76.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
   94.4929   84.8646   76.8003 C   0  0  0  0  0  0  0  0  0  0  0  0
   94.5136   84.3453   78.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
   93.3209   84.7572   78.9110 O   0  0  0  0  0  0  0  0  0  0  0  0
   92.1184   84.2569   78.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
   90.9147   84.7363   79.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
   94.4732   86.3164   76.8082 O   0  0  0  0  0  0  0  0  0  0  0  0
   95.6608   86.9420   76.8003 C   0  0  0  0  0  0  0  0  0  0  0  0
   96.6829   86.2978   76.7870 O   0  0  0  0  0  0  0  0  0  0  0  0
   95.7192   88.4478   76.8078 C   0  0  0  0  0  0  0  0  0  0  0  0
   93.2901   82.8899   76.0277 O   0  0  0  0  0  0  0  0  0  0  0  0
   93.8755   82.3499   74.9472 C   0  0  0  0  0  0  0  0  0  0  0  0
   94.3300   83.0648   74.0856 O   0  0  0  0  0  0  0  0  0  0  0  0
   93.9657   80.8520   74.8086 C   0  0  0  0  0  0  0  0  0  0  0  0
   94.5880   82.8952   78.2311 O   0  0  0  0  0  0  0  0  0  0  0  0
   94.7695   82.9393   80.4330 O   0  0  0  0  0  0  0  0  0  0  0  0
   94.7188   82.2842   79.4191 C   0  0  0  0  0  0  0  0  0  0  0  0
   94.8025   80.7811   79.4881 C   0  0  0  0  0  0  0  0  0  0  0  0
   91.9132   86.2219   76.8968 O   0  0  0  0  0  0  0  0  0  0  0  0
   89.7149   86.0384   77.0272 O   0  0  0  0  0  0  0  0  0  0  0  0
   90.6845   86.7571   76.9719 C   0  0  0  0  0  0  0  0  0  0  0  0
   90.5145   88.2544   76.9874 C   0  0  0  0  0  0  0  0  0  0  0  0
   90.9648   84.1520   80.4652 O   0  0  0  0  0  0  0  0  0  0  0  0
   89.0927   85.2202   80.9525 O   0  0  0  0  0  0  0  0  0  0  0  0
   89.9733   84.4744   81.3105 C   0  0  0  0  0  0  0  0  0  0  0  0
   89.9584   83.9062   82.7062 C   0  0  0  0  0  0  0  0  0  0  0  0
  101.6829   93.4478   87.7062 C   0  0  0  0  0  0  0  0  0  0  0  0
 17 12  2  0        0
 17 16  1  0        0
 15 16  2  0        0
 15 11  1  0        0
 14 15  1  0        0
 13 14  2  0        0
 12 13  1  0        0
 11 18  2  0        0
 11 19  1  0        0
  3 19  1  0        0
 25 26  2  0        0
 24 25  1  0        0
 23 24  2  0        0
 22 23  1  0        0
 21 26  1  0        0
 21 22  2  0        0
 21 27  1  0        0
 20 27  1  0        0
  2 20  1  0        0
 29 30  1  0        0
 28 30  1  0        0
  4 28  1  0        0
 35 36  2  0        0
 34 35  1  0        0
 33 34  2  0        0
 32 33  1  0        0
 31 32  2  0        0
 31 36  1  0        0
  9 31  1  0        0
  1  2  1  0        0
  2  3  1  0        0
  4  3  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  1  7  1  0        0
  6  8  1  0        0
  7  9  1  0        0
  9 10  1  0        0
  8 10  1  0        0
 51 46  2  0        0
 51 50  1  0        0
 49 45  1  0        0
 49 50  2  0        0
 48 49  1  0        0
 47 48  2  0        0
 46 47  1  0        0
 45 53  1  0        0
 45 52  2  0        0
 39 53  1  0        0
 60 61  1  0        0
 58 59  2  0        0
 57 58  1  0        0
 56 57  2  0        0
 55 56  1  0        0
 54 55  2  0        0
 54 59  1  0        0
 54 60  1  0        0
 38 61  1  0        0
 63 64  1  0        0
 62 64  1  0        0
 40 62  1  0        0
 70 71  2  0        0
 69 70  1  0        0
 68 69  2  0        0
 67 68  1  0        0
 66 71  1  0        0
 66 67  2  0        0
 66 72  1  0        0
 65 72  1  0        0
 37 65  1  0        0
 37 38  1  0        0
 38 39  1  0        0
 40 39  1  0        0
 40 41  1  0        0
 41 42  1  0        0
 42 37  1  0        0
 42 43  1  0        0
 43 44  1  0        0
 89 84  2  0        0
 89 88  1  0        0
 87 83  1  0        0
 87 88  2  0        0
 86 87  1  0        0
 85 86  2  0        0
 84 85  1  0        0
 83 91  1  0        0
 83 90  2  0        0
 77 91  1  0        0
 98 99  1  0        0
 96 97  2  0        0
 95 96  1  0        0
 94 95  2  0        0
 93 94  1  0        0
 92 93  2  0        0
 92 97  1  0        0
 92 98  1  0        0
 76 99  1  0        0
101102  1  0        0
100102  1  0        0
 78100  1  0        0
108109  2  0        0
107108  1  0        0
106107  2  0        0
105106  1  0        0
104109  1  0        0
104105  2  0        0
104110  1  0        0
103110  1  0        0
 75103  1  0        0
111112  1  0        0
 81111  1  0        0
 75 76  1  0        0
 76 77  1  0        0
 78 77  1  0        0
 78 79  1  0        0
 79 80  1  0        0
 80 75  1  0        0
 80 81  1  0        0
 81 82  2  0        0
129124  2  0        0
129128  1  0        0
127128  2  0        0
127123  1  0        0
126127  1  0        0
125126  2  0        0
124125  1  0        0
123130  2  0        0
123131  1  0        0
115131  1  0        0
137138  2  0        0
136137  1  0        0
135136  2  0        0
134135  1  0        0
133138  1  0        0
133134  2  0        0
133139  1  0        0
132139  1  0        0
114132  1  0        0
141142  1  0        0
140142  1  0        0
116140  1  0        0
147148  2  0        0
146147  1  0        0
145146  2  0        0
144145  1  0        0
143144  2  0        0
143148  1  0        0
121143  1  0        0
113114  1  0        0
114115  1  0        0
116115  1  0        0
116117  1  0        0
117118  1  0        0
118113  1  0        0
113119  1  0        0
118120  1  0        0
119121  1  0        0
121122  1  0        0
120122  1  0        0
163158  2  0        0
163162  1  0        0
161157  1  0        0
161162  2  0        0
160161  1  0        0
159160  2  0        0
158159  1  0        0
157165  1  0        0
157164  2  0        0
151165  1  0        0
172173  1  0        0
170171  2  0        0
169170  1  0        0
168169  2  0        0
167168  1  0        0
166167  2  0        0
166171  1  0        0
166172  1  0        0
150173  1  0        0
175176  1  0        0
174176  1  0        0
152174  1  0        0
182183  2  0        0
181182  1  0        0
180181  2  0        0
179180  1  0        0
178183  1  0        0
178179  2  0        0
178184  1  0        0
177184  1  0        0
149177  1  0        0
185186  1  0        0
155185  1  0        0
149150  1  0        0
150151  1  0        0
152151  1  0        0
152153  1  0        0
153154  1  0        0
154149  1  0        0
154155  1  0        0
155156  2  0        0
195197  1  0        0
195196  2  0        0
194195  1  0        0
189194  1  0        0
199201  1  0        0
199200  2  0        0
198199  1  0        0
188198  1  0        0
204205  1  0        0
203204  2  0        0
202204  1  0        0
190202  1  0        0
208209  1  0        0
207208  2  0        0
206208  1  0        0
187206  1  0        0
212213  1  0        0
211212  2  0        0
210212  1  0        0
193210  1  0        0
187188  1  0        0
188189  1  0        0
190189  1  0        0
190191  1  0        0
191192  1  0        0
192187  1  0        0
192193  1  0        0
A   73
3
A   74
2
A  214
1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  9  11  12  13  14  15  16  17  18  19
M  SBL   1  1  10
M  SMT   1 BzO
M  SBV   1  10   -0.3718    0.6772
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  8  20  21  22  23  24  25  26  27
M  SBL   2  1  19
M  SMT   2 OBn
M  SBV   2  19    0.8250    0.0000
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  3  28  29  30
M  SBL   3  1  22
M  SMT   3 SEt
M  SBV   3  22   -0.7975   -0.2131
M  STY  1   4 SUP
M  SLB  1   4   4
M  SAL   4  6  31  32  33  34  35  36
M  SBL   4  1  29
M  SMT   4 Ph
M  SBV   4  29    0.7969    0.2137
M  STY  1   5 SUP
M  SLB  1   5   5
M  SAL   5  9  45  46  47  48  49  50  51  52  53
M  SBL   5  1  50
M  SMT   5 BzO
M  SBV   5  50   -0.3294    0.6491
M  STY  1   6 SUP
M  SLB  1   6   6
M  SAL   6  8  54  55  56  57  58  59  60  61
M  SBL   6  1  59
M  SMT   6 BnO
M  SBV   6  59    0.8250    0.0000
M  STY  1   7 SUP
M  SLB  1   7   7
M  SAL   7  3  62  63  64
M  SBL   7  1  62
M  SMT   7 SEt
M  SBV   7  62   -0.7969   -0.2137
M  STY  1   8 SUP
M  SLB  1   8   8
M  SAL   8  8  65  66  67  68  69  70  71  72
M  SBL   8  1  71
M  SMT   8 OBn
M  SBV   8  71    0.7969    0.2131
M  STY  1   9 SUP
M  SLB  1   9   9
M  SAL   9  9  83  84  85  86  87  88  89  90  91
M  SBL   9  1  89
M  SMT   9 BzO
M  SBV   9  89   -0.3294    0.6491
M  STY  1  10 SUP
M  SLB  1  10  10
M  SAL  10  8  92  93  94  95  96  97  98  99
M  SBL  10  1  98
M  SMT  10 BnO
M  SBV  10  98    0.8250    0.0000
M  STY  1  11 SUP
M  SLB  1  11  11
M  SAL  11  3 100 101 102
M  SBL  11  1 101
M  SMT  11 SEt
M  SBV  11 101   -0.7969   -0.2137
M  STY  1  12 SUP
M  SLB  1  12  12
M  SAL  12  8 103 104 105 106 107 108 109 110
M  SBL  12  1 110
M  SMT  12 OBn
M  SBV  12 110    0.7969    0.2131
M  STY  1  13 SUP
M  SLB  1  13  13
M  SAL  13  2 111 112
M  SBL  13  1 112
M  SMT  13 OR
M  SBV  13 112   -0.4125   -0.7144
M  STY  1  14 SUP
M  SLB  1  14  14
M  SAL  14  9 123 124 125 126 127 128 129 130 131
M  SBL  14  1 130
M  SMT  14 BzO
M  SBV  14 130   -0.3718    0.6772
M  STY  1  15 SUP
M  SLB  1  15  15
M  SAL  15  8 132 133 134 135 136 137 138 139
M  SBL  15  1 139
M  SMT  15 OBn
M  SBV  15 139    0.8250    0.0000
M  STY  1  16 SUP
M  SLB  1  16  16
M  SAL  16  3 140 141 142
M  SBL  16  1 142
M  SMT  16 SEt
M  SBV  16 142   -0.7975   -0.2131
M  STY  1  17 SUP
M  SLB  1  17  17
M  SAL  17  6 143 144 145 146 147 148
M  SBL  17  1 149
M  SMT  17 Ph
M  SBV  17 149    0.7969    0.2137
M  STY  1  18 SUP
M  SLB  1  18  18
M  SAL  18  9 157 158 159 160 161 162 163 164 165
M  SBL  18  1 170
M  SMT  18 BzO
M  SBV  18 170   -0.3294    0.6491
M  STY  1  19 SUP
M  SLB  1  19  19
M  SAL  19  8 166 167 168 169 170 171 172 173
M  SBL  19  1 179
M  SMT  19 BnO
M  SBV  19 179    0.8250    0.0000
M  STY  1  20 SUP
M  SLB  1  20  20
M  SAL  20  3 174 175 176
M  SBL  20  1 182
M  SMT  20 SEt
M  SBV  20 182   -0.7969   -0.2137
M  STY  1  21 SUP
M  SLB  1  21  21
M  SAL  21  8 177 178 179 180 181 182 183 184
M  SBL  21  1 191
M  SMT  21 OBn
M  SBV  21 191    0.7969    0.2131
M  STY  1  22 SUP
M  SLB  1  22  22
M  SAL  22  2 185 186
M  SBL  22  1 193
M  SMT  22 OR
M  SBV  22 193   -0.4125   -0.7150
M  STY  1  23 SUP
M  SLB  1  23  23
M  SAL  23  4 194 195 196 197
M  SBL  23  1 205
M  SMT  23 AcO
M  SBV  23 205   -0.3294    0.6491
M  STY  1  24 SUP
M  SLB  1  24  24
M  SAL  24  4 198 199 200 201
M  SBL  24  1 209
M  SMT  24 AcO
M  SBV  24 209    0.8250    0.0000
M  STY  1  25 SUP
M  SLB  1  25  25
M  SAL  25  4 202 203 204 205
M  SBL  25  1 213
M  SMT  25 OAc
M  SBV  25 213   -0.7969   -0.2137
M  STY  1  26 SUP
M  SLB  1  26  26
M  SAL  26  4 206 207 208 209
M  SBL  26  1 217
M  SMT  26 OAc
M  SBV  26 217    0.7969    0.2131
M  STY  1  27 SUP
M  SLB  1  27  27
M  SAL  27  4 210 211 212 213
M  SBL  27  1 221
M  SMT  27 OAc
M  SBV  27 221   -0.7144   -0.4125
M  STY  1  28 DAT
M  SLB  1  28  28
M  SDT  28 Text
M  SDD  28     2.3698   -1.1748    DA    ALL  1       5
M  SED  28 BH3.THF, TMSOTf	DCM, 91%
M  STY  1  29 DAT
M  SLB  1  29  29
M  SDT  29 Text
M  SDD  29     8.7241  -12.9608    DA    ALL  1       5
M  SED  29 R = Me = 4	R = Bn = 5
M  STY  1  30 DAT
M  SLB  1  30  30
M  SDT  30 Text
M  SDD  30    10.7507   -5.2975    DA    ALL  1       5
M  SED  30 1. TEMPO, BAIB	DCM/H2O	2. MeI, K2CO3, DMF, 64%	or	BnBr, CsF, DMF, 58%
M  STY  1  31 DAT
M  SLB  1  31  31
M  SDT  31 Text
M  SDD  31    -3.5851   13.1906    DA    ALL  1       5
M  SED  31 3 steps, 53 - 58%
M  STY  1  32 DAT
M  SLB  1  32  32
M  SDT  32 Text
M  SDD  32     2.9283   10.6520    DA    ALL  1       5
M  SED  32 R = Me or Bn
M  STY  1  33 DAT
M  SLB  1  33  33
M  SDT  33 Text
M  SDD  33     1.9229    9.3589    DA    ALL  1       5
M  SED  33 GlcA building block
M  STY  1  34 DAT
M  SLB  1  34  34
M  SDT  34 Text
M  SDD  34    -6.6768   -1.1782    DA    ALL  1       5
M  SED  34 6 steps	42%
M  END
>  <MOL_ID>
molbank-2024-M1847-s002-mod

>  <DOI>
10.3390/M1847

$$$$

File : molbank-2024-M1846-s002.mol

101112  0  0  0  0  0  0  0  0999 V2000
    4.8979    4.2333   12.9310 Cu     0
    5.7617    7.8637   16.4582 O      0
    6.1121    5.4207   13.8226 O      0
    3.5700    3.0978   12.1288 O      0
    3.5258    5.1218   14.4748 O      0
    5.9206    2.4796   13.3039 N      0
    4.1895    5.9887   15.0775 C      0
    5.5968    6.1590   14.7599 C      0
    7.7707    7.3468   15.3692 C      0
    6.3349    7.0735   15.4863 C      0
    4.4362    7.7828   16.7176 C      0
    3.6148    6.8683   16.0869 C      0
    8.4559    8.0093   16.3935 C      0
    7.9993    8.2734   17.1591 H      0
    8.4810    6.9764   14.2492 C      0
    8.0478    6.5403   13.5510 H      0
    3.9220    8.6854   17.6556 C      0
    4.4793    9.3078   18.0636 H      0
    9.8055    8.2741   16.2747 C      0
   10.2474    8.7172   16.9639 H      0
    2.2536    6.8368   16.4339 C      0
    1.6852    6.2244   16.0265 H      0
    2.6028    8.6420   17.9635 C      0
    2.2574    9.2467   18.5798 H      0
    1.7597    7.7138   17.3775 C      0
    0.8618    7.6813   17.6191 H      0
   10.4961    7.8986   15.1737 C      0
   11.4066    8.0774   15.1047 H      0
    9.8395    7.2498   14.1551 C      0
   10.3099    6.9910   13.3961 H      0
    3.9234    1.7405   12.1060 C      0
    4.4335    1.5345   11.3078 H      0
    3.1296    1.1825   12.1209 H      0
    8.0320    2.9019   14.3338 C      0
    8.7027    2.2782   14.6533 H      0
    8.2329    3.7824   14.6874 H      0
    6.6538    2.4617   14.7620 C      0
    6.2473    3.0889   15.3811 H      0
    6.6606    1.5744   15.1549 H      0
    4.8020    1.4935   13.4093 C      0
    4.2802    1.6499   14.2122 H      0
    5.1434    0.5861   13.4288 H      0
    6.8731    2.2029   12.3460 C      0
    6.5941    2.5161   11.4710 H      0
    7.0586    1.2514   12.2982 H      0
    8.0135    2.9300   12.8188 C      0
    7.9700    3.8482   12.5070 H      0
    8.8263    2.5302   12.4716 H      0
    3.0650    4.2818   10.5941 Cu     0
    2.2012    0.6514    7.0669 O      0
    1.8507    3.0944    9.7025 O      0
    4.3929    5.4173   11.3963 O      0
    4.4371    3.3933    9.0503 O      0
    2.0423    6.0355   10.2212 N      0
    3.7734    2.5264    8.4476 C      0
    2.3660    2.3561    8.7652 C      0
    0.1922    1.1683    8.1559 C      0
    1.6280    1.4416    8.0388 C      0
    3.5266    0.7323    6.8075 C      0
    4.3481    1.6468    7.4382 C      0
   -0.4931    0.5058    7.1316 C      0
   -0.0364    0.2417    6.3660 H      0
   -0.5181    1.5387    9.2759 C      0
   -0.0849    1.9748    9.9741 H      0
    4.0409   -0.1703    5.8695 C      0
    3.4836   -0.7927    5.4615 H      0
   -1.8426    0.2410    7.2504 C      0
   -2.2845   -0.2021    6.5612 H      0
    5.7093    1.6783    7.0912 C      0
    6.2776    2.2907    7.4986 H      0
    5.3601   -0.1269    5.5616 C      0
    5.7055   -0.7316    4.9453 H      0
    6.2032    0.8013    6.1476 C      0
    7.1010    0.8338    5.9060 H      0
   -2.5332    0.6165    8.3514 C      0
   -3.4437    0.4377    8.4204 H      0
   -1.8767    1.2653    9.3700 C      0
   -2.3470    1.5241   10.1290 H      0
    4.0394    6.7746   11.4191 C      0
    3.5294    6.9806   12.2173 H      0
    4.8332    7.3326   11.4042 H      0
   -0.0691    5.6132    9.1913 C      0
   -0.7398    6.2369    8.8718 H      0
   -0.2700    4.7327    8.8377 H      0
    1.3091    6.0534    8.7631 C      0
    1.7156    5.4262    8.1440 H      0
    1.3023    6.9407    8.3702 H      0
    3.1609    7.0216   10.1158 C      0
    3.6826    6.8652    9.3129 H      0
    2.8195    7.9290   10.0963 H      0
    1.0897    6.3122   11.1791 C      0
    1.3688    5.9990   12.0541 H      0
    0.9042    7.2637   11.2269 H      0
   -0.0506    5.5851   10.7063 C      0
   -0.0071    4.6669   11.0181 H      0
   -0.8634    5.9849   11.0535 H      0
    1.5368    2.2207   15.4673 Cl     0
   -0.0734    4.3418   14.3910 Cl     0
    0.2318    1.9040   12.9299 Cl     0
    1.0259    3.0084   14.0092 C      0
    1.8156    3.3739   13.5583 H      0
  1  3  1
  1  4  1
  1  5  1
  1  6  1
  1 52  1
  2 10  1
  2 11  1
  3  8  1
  4 31  1
  4 49  1
  5  7  1
  6 37  1
  6 40  1
  6 43  1
  7  8  1
  7 12  1
  8 10  1
  9 10  1
  9 13  1
  9 15  1
 11 12  1
 11 17  1
 12 21  1
 13 14  1
 13 19  1
 15 16  1
 15 29  1
 17 18  1
 17 23  1
 19 20  1
 19 27  1
 21 22  1
 21 25  1
 23 24  1
 23 25  1
 25 26  1
 27 28  1
 27 29  1
 29 30  1
 31 32  1
 31 33  1
 31 40  1
 34 35  1
 34 36  1
 34 37  1
 34 46  1
 37 38  1
 37 39  1
 40 41  1
 40 42  1
 43 44  1
 43 45  1
 43 46  1
 46 47  1
 46 48  1
 49 51  1
 49 52  1
 49 53  1
 49 54  1
 50 58  1
 50 59  1
 51 56  1
 52 79  1
 53 55  1
 54 85  1
 54 88  1
 54 91  1
 55 56  1
 55 60  1
 56 58  1
 57 58  1
 57 61  1
 57 63  1
 59 60  1
 59 65  1
 60 69  1
 61 62  1
 61 67  1
 63 64  1
 63 77  1
 65 66  1
 65 71  1
 67 68  1
 67 75  1
 69 70  1
 69 73  1
 71 72  1
 71 73  1
 73 74  1
 75 76  1
 75 77  1
 77 78  1
 79 80  1
 79 81  1
 79 88  1
 82 83  1
 82 84  1
 82 85  1
 82 94  1
 85 86  1
 85 87  1
 88 89  1
 88 90  1
 91 92  1
 91 93  1
 91 94  1
 94 95  1
 94 96  1
 97100  1
 98100  1
 99100  1
100101  1
M  END
>  <MOL_ID>
molbank-2024-M1846-s002

>  <DOI>
10.3390/M1846

$$$$

File : molbank-2024-M1846-s002-mod.mol

101112  0  0  0  0  0  0  0  0999 V2000
    1.9860   -2.2317   -2.5004 Cu     0
   -0.5607    0.9078   -0.1070 O      0
    0.6801   -2.0238   -1.7960 O      0
    3.3418   -2.8820   -2.5067 O      0
    2.4921   -0.8177   -2.3444 O      0
    1.6001   -2.1687   -4.0407 N      0
    1.4406   -0.0312   -1.7853 C      0
    0.8471   -1.0214   -0.7849 C      0
   -0.5747   -1.0739    1.2603 C      0
   -0.4519   -0.5136   -0.1613 C      0
    0.6778    1.6157   -0.0282 C      0
    1.6521    1.3502   -1.1748 C      0
   -1.9313   -0.6803    1.8482 C      0
   -2.7286   -1.0880    1.2269 H      0
   -0.4599   -2.5990    1.2191 C      0
    0.5066   -2.8795    0.8002 H      0
    0.5028    3.1381   -0.0304 C      0
   -0.2371    3.4214    0.7123 H      0
   -2.0538   -1.2395    3.2671 C      0
   -3.0203   -0.9591    3.6859 H      0
    3.0417    1.8196   -0.7387 C      0
    3.7804    1.5184   -1.4697 H      0
    1.8571    3.7506    0.3241 C      0
    2.1635    3.4056    1.3151 H      0
    2.9187    3.3463   -0.7009 C      0
    3.8789    3.7790   -0.4220 H      0
   -1.9390   -2.7646    3.2258 C      0
   -2.7364   -3.1723    2.6045 H      0
   -0.5825   -3.1583    2.6379 C      0
   -0.5007   -4.2448    2.6085 H      0
    3.9945   -2.0557   -3.4181 C      0
    4.2425   -1.0811   -3.0053 H      0
    4.9205   -2.4966   -3.7819 H      0
    0.6278   -2.9484   -6.1351 C      0
    0.1010   -2.6720   -7.0315 H      0
    1.3712   -3.7097   -6.2822 H      0
    1.2158   -1.7144   -5.4267 C      0
    0.4535   -0.9368   -5.3509 H      0
    2.0520   -1.3478   -5.9988 H      0
    2.9825   -1.9277   -4.5547 C      0
    3.2197   -2.6292   -5.3510 H      0
    3.0692   -0.8940   -4.9208 H      0
    0.7505   -3.3746   -3.8788 C      0
    1.2998   -4.2944   -4.0185 H      0
    0.1592   -3.3613   -2.9643 H      0
   -0.3196   -3.2495   -4.9790 C      0
   -0.9785   -2.4187   -4.7624 H      0
   -0.8492   -4.1773   -5.1099 H      0
    3.0531   -4.2589   -1.9891 Cu     0
    7.0606   -5.9589   -3.8876 O      0
    4.4535   -4.6221   -1.6287 O      0
    1.6848   -3.6144   -2.0169 O      0
    3.0599   -4.8751   -3.3496 O      0
    2.9902   -5.2392   -0.7292 N      0
    4.4026   -5.0759   -3.7739 C      0
    5.0724   -5.5632   -2.4917 C      0
    7.2132   -6.4230   -1.5236 C      0
    6.5994   -5.5288   -2.6071 C      0
    6.1137   -6.6998   -4.6619 C      0
    4.7703   -6.0170   -4.9253 C      0
    6.9068   -7.8887   -1.8381 C      0
    7.3317   -8.1488   -2.8076 H      0
    8.7286   -6.2149   -1.4888 C      0
    8.9469   -5.1708   -1.2647 H      0
    6.6333   -7.0462   -6.0600 C      0
    7.6261   -7.4783   -5.9711 H      0
    7.5194   -8.7811   -0.7568 C      0
    7.3011   -9.8253   -0.9809 H      0
    3.7606   -7.0639   -5.3982 C      0
    2.7742   -6.6237   -5.4674 H      0
    5.6677   -8.0711   -6.6521 C      0
    5.6220   -8.9450   -6.0014 H      0
    4.2694   -7.4638   -6.7871 C      0
    3.5965   -8.1979   -7.2241 H      0
    9.0348   -8.5730   -0.7220 C      0
    9.4597   -8.8331   -1.6915 H      0
    9.3412   -7.1074   -0.4075 C      0
   10.4208   -6.9591   -0.3826 H      0
    0.8804   -4.7414   -1.7275 C      0
    0.2364   -4.5161   -0.8692 H      0
    0.2498   -5.0358   -2.5617 H      0
    2.5586   -6.5035    1.1919 C      0
    1.4913   -6.4834    1.0301 H      0
    2.8461   -7.3098    1.8575 H      0
    3.3379   -6.5642   -0.1191 C      0
    3.0066   -7.3842   -0.7424 H      0
    4.4058   -6.6297    0.0561 H      0
    1.8166   -5.9029   -1.3744 C      0
    2.1112   -6.4367   -2.2725 H      0
    1.3140   -6.5810   -0.6934 H      0
    3.1503   -4.3130    0.4473 C      0
    4.1273   -3.8343    0.3880 H      0
    2.3679   -3.5616    0.4378 H      0
    3.0687   -5.1595    1.7181 C      0
    2.3500   -4.7303    2.4095 H      0
    4.0447   -5.2610    2.1783 H      0
   16.3173    8.7790   10.1367 Cl     0
   17.9843   11.2059   10.1338 Cl     0
   15.4208   11.1791    8.6859 Cl     0
   16.2928   10.5818   10.1466 C      0
   15.7826   10.9334   11.0434 H      0
  1  3  1
  1  4  1
  1  5  1
  1  6  1
  1 52  1
  2 10  1
  2 11  1
  3  8  1
  4 31  1
  4 49  1
  5  7  1
  6 37  1
  6 40  1
  6 43  1
  7  8  1
  7 12  1
  8 10  1
  9 10  1
  9 13  1
  9 15  1
 11 12  1
 11 17  1
 12 21  1
 13 14  1
 13 19  1
 15 16  1
 15 29  1
 17 18  1
 17 23  1
 19 20  1
 19 27  1
 21 22  1
 21 25  1
 23 24  1
 23 25  1
 25 26  1
 27 28  1
 27 29  1
 29 30  1
 31 32  1
 31 33  1
 31 40  1
 34 35  1
 34 36  1
 34 37  1
 34 46  1
 37 38  1
 37 39  1
 40 41  1
 40 42  1
 43 44  1
 43 45  1
 43 46  1
 46 47  1
 46 48  1
 49 51  1
 49 52  1
 49 53  1
 49 54  1
 50 58  1
 50 59  1
 51 56  1
 52 79  1
 53 55  1
 54 85  1
 54 88  1
 54 91  1
 55 56  1
 55 60  1
 56 58  1
 57 58  1
 57 61  1
 57 63  1
 59 60  1
 59 65  1
 60 69  1
 61 62  1
 61 67  1
 63 64  1
 63 77  1
 65 66  1
 65 71  1
 67 68  1
 67 75  1
 69 70  1
 69 73  1
 71 72  1
 71 73  1
 73 74  1
 75 76  1
 75 77  1
 77 78  1
 79 80  1
 79 81  1
 79 88  1
 82 83  1
 82 84  1
 82 85  1
 82 94  1
 85 86  1
 85 87  1
 88 89  1
 88 90  1
 91 92  1
 91 93  1
 91 94  1
 94 95  1
 94 96  1
 97100  1
 98100  1
 99100  1
100101  1
M  END
>  <MOL_ID>
molbank-2024-M1846-s002-mod

>  <DOI>
10.3390/M1846

$$$$

File : molbank-2024-M1845-s002.mol

 88 89  0  0  0  0  0  0  0  0999 V2000
   -4.1922   -0.3935    7.8191 Cd  0  0  0  0  0  0  0  0  0  0  0  0
    3.0105    5.1182    0.8731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6905    2.4396   -2.6514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3905   -0.5993   11.5043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7066    0.2891   12.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7874   -1.5796   12.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7003    1.0131    7.0688 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1255    1.5007    0.6777 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3550    0.5761    0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4620    5.9932   -2.6551 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2257    6.9033   -2.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7425    4.0098   -9.2339 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4215    2.0521    8.6616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2725    2.2954   10.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5490    2.7765    8.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3016    3.5178    9.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5713    2.4072    6.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0400    2.8827    6.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4450    1.3445    4.7045 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2988    0.6877    5.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4989   -0.0253    3.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4986    0.8418    2.5106 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9255    1.6165    2.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7900   -0.7552    2.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0100    3.5781    0.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4404    3.9421   -1.9008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028    6.7504   -4.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2518    8.3460   -4.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4380    6.0044   -4.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1664    6.3471   -6.6765 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0816    4.5094   -7.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4917    3.5506   -6.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2090    5.4088  -10.8603 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6875    5.0903  -12.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0102    7.2937  -10.5007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3576    8.2508  -11.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7174    7.7638   -8.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5696    9.0410   -8.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1061   -5.1182   -2.8653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4053   -2.4396    0.6592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3953   -1.0133   -9.0612 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2211   -1.5009   -2.6700 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4506   -0.5761   -2.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5576   -5.9932    0.6626 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3213   -6.9033    0.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8381   -4.0098    7.2417 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5171   -2.0521  -10.6540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8231   -2.2954  -12.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6446   -2.7767  -10.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3972   -3.5179  -11.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6671   -2.4072   -8.3548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1356   -2.8827   -8.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5406   -1.3447   -6.6967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3944   -0.6879   -7.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5967    0.0253   -5.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5942   -0.8419   -4.5031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0211   -1.6165   -4.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8858    0.7550   -4.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1056   -3.5782   -2.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5360   -3.9421   -0.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0928   -6.7504    2.3848 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1562   -8.3462    2.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3424   -6.0044    2.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9292   -6.3471    4.6843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1772   -4.5096    5.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5873   -3.5508    4.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3046   -5.4088    8.8681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7831   -5.0903   10.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0854   -7.2937    8.5084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7380   -8.2509    9.6913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3782   -7.7638    6.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4740   -9.0410    6.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9939   -0.1878    4.1338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6778   -1.0762    3.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5970    0.7927    3.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0966    0.3935   -9.8114 Cd  0  0  0  0  0  0  0  0  0  0  0  0
   -7.6840   -1.8002    8.5692 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5462    3.2227    8.3964 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9459    5.3251   -0.8673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1282    2.0414   -0.1547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4884    3.4218    1.7898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8549    3.5899    0.2500 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8731    7.4589    1.8653 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7404    6.9092    1.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6840    6.9712    0.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9582    3.1825   -3.6600 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0178    4.5051   -3.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7169    2.7611   -2.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0
  1  7  1  0
  1 46  1  0
  1 73  1  0
  1 77  1  0
  1 78  1  0
  2 25  1  0
  3 26  1  0
  4  5  1  0
  4  6  1  0
  7 13  1  0
  7 20  1  0
  8  9  1  0
  8 22  1  0
  8 25  1  0
 10 11  1  0
 10 26  1  0
 10 27  1  0
 12 31  1  0
 12 33  1  0
 12 76  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 22  1  0
 20 21  1  0
 22 23  1  0
 22 24  1  0
 25 26  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 30 31  1  0
 30 37  1  0
 31 32  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 39 59  1  0
 40 60  1  0
 41 47  1  0
 41 54  1  0
 41 76  1  0
 42 43  1  0
 42 56  1  0
 42 59  1  0
 44 45  1  0
 44 60  1  0
 44 61  1  0
 46 65  1  0
 46 67  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 51 53  1  0
 53 54  1  0
 53 56  1  0
 54 55  1  0
 56 57  1  0
 56 58  1  0
 59 60  1  0
 61 62  1  0
 61 63  1  0
 61 64  1  0
 64 65  1  0
 64 71  1  0
 65 66  1  0
 67 68  1  0
 67 69  1  0
 69 70  1  0
 69 71  1  0
 71 72  1  0
 73 74  1  0
 73 75  1  0
 79 82  1  0
 80 82  1  0
 81 82  1  0
 83 84  1  0
 83 85  1  0
 86 87  1  0
 86 88  1  0
M  END
>  <MOL_ID>
molbank-2024-M1845-s002

>  <DOI>
10.3390/M1845

$$$$

File : molbank-2024-M1845-s002-mod.mol

 88 89  0  0  0  0  0  0  0  0999 V2000
    4.5205    1.2821   -0.6145 Cd  0  0  0  0  0  0  0  0  0  0  0  0
    0.5204    0.9595    1.5984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6325    0.0482    4.0598 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6238   -0.2417   -0.2661 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2062   -1.0461   -0.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0003   -0.5233    0.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6007    1.7809    0.9900 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    0.5039    3.3172 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5372    0.8867    4.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9984   -1.2526    2.1149 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7244   -0.4751    2.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8470   -2.9776   -0.4000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7766    3.2135    1.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9884    3.6711    0.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5859    3.8844    1.8376 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6733    3.6650    1.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4908    3.3116    3.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7049    3.8120    3.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1687    1.8212    3.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1395    1.1227    2.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7434    0.1451    1.9053 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7122    1.6874    2.6750 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6317    1.6329    1.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1554    2.5696    3.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1111   -0.0801    2.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0104   -0.8231    3.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7331   -2.4171    2.6933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1046   -3.2978    2.6154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9722   -2.1963    3.7259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0123   -2.6082    1.8771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6557   -2.7739    0.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0084   -3.6378    0.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5690   -4.1640    0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9201   -5.0229   -0.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9901   -4.0675    1.4878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4919   -4.9872    1.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7532   -3.8546    2.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0974   -4.7212    2.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1543    0.9644   -6.6788 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2229   -1.2057   -4.5807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1274   -2.7303   -4.3164 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4902   -0.9317   -5.4304 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2603   -0.1744   -5.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8006    0.8296   -5.6388 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4264    1.2448   -6.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8098    2.1611   -1.8737 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6696   -3.8154   -5.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7179   -3.9354   -4.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5477   -3.5188   -6.6080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1332   -2.6312   -6.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0805   -3.2740   -6.9644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0000   -2.9923   -8.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5360   -2.1422   -6.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7271   -2.5067   -4.6165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3741   -1.6926   -3.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0479   -1.9451   -6.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0850   -1.5770   -7.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4866   -2.8789   -6.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6326   -0.2533   -6.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6988    0.0308   -5.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0681    1.9904   -4.7562 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7788    2.8953   -5.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4535    1.9611   -3.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5534    2.0798   -4.4362 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9604    1.4568   -3.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0841    1.3479   -3.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6611    3.5962   -1.9602 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6702    4.0053   -1.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1785    4.1842   -3.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3356    5.2660   -3.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9529    3.5623   -4.4348 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0214    3.6495   -4.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5412    2.6964   -1.4384 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0226    3.4453   -1.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8593    2.3880   -2.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4618   -2.9748   -2.3613 Cd  0  0  0  0  0  0  0  0  0  0  0  0
    3.6656    0.4476   -2.2089 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2505   -0.0759    0.1200 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0841   10.2660   10.2690 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1972   10.4124    9.1166 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3160   12.3390   10.2684 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4124   10.8792   10.2596 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1972   18.3059   15.2752 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2104   17.3390   15.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0752   18.7112   15.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0752   24.6781   20.2815 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.0883   23.7112   20.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.9531   25.0834   20.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0
  1  7  1  0
  1 46  1  0
  1 73  1  0
  1 77  1  0
  1 78  1  0
  2 25  1  0
  3 26  1  0
  4  5  1  0
  4  6  1  0
  7 13  1  0
  7 20  1  0
  8  9  1  0
  8 22  1  0
  8 25  1  0
 10 11  1  0
 10 26  1  0
 10 27  1  0
 12 31  1  0
 12 33  1  0
 12 76  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 22  1  0
 20 21  1  0
 22 23  1  0
 22 24  1  0
 25 26  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 30 31  1  0
 30 37  1  0
 31 32  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 39 59  1  0
 40 60  1  0
 41 47  1  0
 41 54  1  0
 41 76  1  0
 42 43  1  0
 42 56  1  0
 42 59  1  0
 44 45  1  0
 44 60  1  0
 44 61  1  0
 46 65  1  0
 46 67  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 51 53  1  0
 53 54  1  0
 53 56  1  0
 54 55  1  0
 56 57  1  0
 56 58  1  0
 59 60  1  0
 61 62  1  0
 61 63  1  0
 61 64  1  0
 64 65  1  0
 64 71  1  0
 65 66  1  0
 67 68  1  0
 67 69  1  0
 69 70  1  0
 69 71  1  0
 71 72  1  0
 73 74  1  0
 73 75  1  0
 79 82  1  0
 80 82  1  0
 81 82  1  0
 83 84  1  0
 83 85  1  0
 86 87  1  0
 86 88  1  0
M  END
>  <MOL_ID>
molbank-2024-M1845-s002-mod

>  <DOI>
10.3390/M1845

$$$$

File : molbank-2024-M1844-s004.mol

 19 20  0  0  0  0  0  0  0  0999 V2000
   -2.0407   -0.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0407   -0.9586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3652   -1.3486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6897   -0.9586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6897   -0.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3652    0.2113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0142    0.2113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6612   -0.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4047    0.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1427   -0.1507    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6110    0.4731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1623    1.1112    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4168    0.8817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7930    1.3499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3909    0.4610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4168   -0.6780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0142    0.9914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7162   -1.3486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3918   -0.9586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  9  1  0
 13 14  2  0
 11 15  2  0
  9 16  1  0
  7 17  2  0
  2 18  1  0
 18 19  1  0
M  END
>  <MOL_ID>
molbank-2024-M1844-s004

>  <DOI>
10.3390/M1844

$$$$

File : molbank-2024-M1844-s004-mod.mol

 19 20  0  0  0  0  0  0  0  0999 V2000
   -4.9379    1.8270    4.4774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0489    2.6634    4.4599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2514    3.5365    3.3964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3558    3.5764    2.3589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2355    2.7363    2.3716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0391    1.8552    3.4422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2730    2.7748    1.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0683    1.8696    1.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2347    2.1072    0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6642    3.4653    0.0256 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6732    3.3209    0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0485    2.0367    0.0030 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0144    1.2081    0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4534    4.2527    0.0101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0236    1.8969   -1.1543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4478    3.5352    0.3343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9384    2.6272    5.4836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6702    1.7076    6.5439 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  9  1  0
 13 14  2  0
 11 15  2  0
  9 16  1  0
  7 17  2  0
  2 18  1  0
 18 19  1  0
M  END
>  <MOL_ID>
molbank-2024-M1844-s004-mod

>  <DOI>
10.3390/M1844

$$$$

File : molbank-2024-M1844-s003.mol

 19 19  0  0  0  0  0  0  0  0999 V2000
   -2.3551   -0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3551   -0.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6795   -1.1702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0040   -0.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0040   -0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6795    0.3897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3285    0.3897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3469   -0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0224    0.3897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6979   -0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3735    0.3897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0490   -0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7245    0.3897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0490   -0.7802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6979   -0.7802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0224    1.1698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3285    1.1698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0306   -1.1702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7061   -0.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 10 15  2  0
  9 16  2  0
  7 17  2  0
  2 18  1  0
 18 19  1  0
M  END
>  <MOL_ID>
molbank-2024-M1844-s003

>  <DOI>
10.3390/M1844

$$$$

File : molbank-2024-M1844-s003-mod.mol

 19 19  0  0  0  0  0  0  0  0999 V2000
   -3.6582   -0.7808    0.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6366   -2.1714    0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4242   -2.8528    0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2434   -2.1559    0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2596   -0.7556    0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4830   -0.0744    0.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0184    1.5028    0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3954    2.0244   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6479    3.4932    0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9123    3.9597   -0.0045 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1406    5.2880    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4050    5.7545   -0.0091 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2062    6.0652    0.0136 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7152    4.2690    0.0182 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3240    1.2521   -0.0134 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0606   -0.5962   -0.0113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8021   -2.8657    0.0337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0109   -2.1038    0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 10 15  2  0
  9 16  2  0
  7 17  2  0
  2 18  1  0
 18 19  1  0
M  END
>  <MOL_ID>
molbank-2024-M1844-s003-mod

>  <DOI>
10.3390/M1844

$$$$

File : molbank-2024-M1844-s002.mol

 19 19  0  0  0  0  0  0  0  0999 V2000
   -2.3551   -0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3551   -0.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6795   -1.1702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0040   -0.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0040   -0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6795    0.3897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3285    0.3897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3469   -0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0224    0.3897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6979   -0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3735    0.3897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0490   -0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7245    0.3897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0490   -0.7802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6979   -0.7802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0224    1.1698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3285    1.1698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0306   -1.1702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7061   -0.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 10 15  2  0
  9 16  2  0
  7 17  1  0
  2 18  1  0
 18 19  1  0
M  END
>  <MOL_ID>
molbank-2024-M1844-s002

>  <DOI>
10.3390/M1844

$$$$

File : molbank-2024-M1844-s002-mod.mol

 19 19  0  0  0  0  0  0  0  0999 V2000
   -0.1503    3.9523    0.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0866    3.3168    0.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1599    1.9281    0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0076    1.1759    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2402    1.8110    0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3085    3.2092    0.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4751    1.0119    0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7052    1.6410    0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8775    0.8830    0.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2068    1.5486    0.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3353    0.8189    0.1399 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5377    1.4210    0.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6661    0.6914    0.1526 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6043    2.6220   -0.1251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2734    2.7478   -0.1375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8107   -0.3205    0.3117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4066   -0.3363   -0.0165 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2257    4.0540    0.0330 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0787    5.4751    0.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 10 15  2  0
  9 16  2  0
  7 17  1  0
  2 18  1  0
 18 19  1  0
M  END
>  <MOL_ID>
molbank-2024-M1844-s002-mod

>  <DOI>
10.3390/M1844

$$$$

File : molbank-2024-M1843-s002.mol

 21 24  0  0  0  0  0  0  0  0999 V2000
   -1.2070    1.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9870    1.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2281    0.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5970   -0.0246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9660    0.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2905    0.0438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3850    0.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9646   -0.0880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6474   -0.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1283   -0.7191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2655    1.8630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6593    2.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0051    1.9291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2109    2.9055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1077    2.9055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0374   -1.4761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0374   -1.4761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0374   -1.4761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0374   -1.4761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0374   -1.4761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0374   -1.4761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  1  1  0
  5  6  1  0
  6  7  1  0
  8  7  1  0
  9  8  2  0
 10  9  1  0
  6 10  1  6
  9 16  1  0
  2 11  1  1
 12 11  1  0
 13 12  1  0
  1 13  1  1
 12 14  1  0
 12 15  1  0
 16 17  2  0
 16 21  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  6  16  17  18  19  20  21
M  SBL   1  1  12
M  SMT   1 ^Ph
M  END
>  <MOL_ID>
molbank-2024-M1843-s002

>  <DOI>
10.3390/M1843

$$$$

File : molbank-2024-M1843-s002-mod.mol

 21 24  0  0  0  0  0  0  0  0999 V2000
   -2.1057   -4.8878   -0.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3513   -5.6898   -1.5162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7830   -4.5925   -2.5057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1855   -3.4446   -1.7509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1229   -3.7340   -0.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6421   -2.5034    0.4241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4660   -1.2499    0.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4326   -0.1962    0.0307 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2676   -0.7644    0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3187   -2.1128    0.0038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0396   -6.1586   -1.8705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0822   -5.3604   -1.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7774   -4.3536   -0.3841 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7281   -6.2473   -0.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8576   -4.6836   -2.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0168    1.3907    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1703    2.0939    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3776    1.4186   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4030    0.0354   -0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2227   -0.6792   -0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  0
  5  1  1  0
  5  6  1  0
  6  7  1  0
  8  7  1  0
  9  8  2  0
 10  9  1  0
  6 10  1  0
  9 16  1  0
  2 11  1  0
 12 11  1  0
 13 12  1  0
  1 13  1  0
 12 14  1  0
 12 15  1  0
 16 17  2  0
 16 21  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  6  16  17  18  19  20  21
M  SBL   1  1  12
M  SMT   1 ^Ph
M  END
>  <MOL_ID>
molbank-2024-M1843-s002-mod

>  <DOI>
10.3390/M1843

$$$$

File : molbank-2024-M1842-s002.mol

 36 39  0  0  0  0  0  0  0  0999 V2000
   -0.0372    0.9339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7507    1.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3709    0.6346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2312   -0.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7832   -0.7916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5283   -1.5762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7213   -1.7477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1693   -1.1346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6557   -1.1346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2077   -1.7477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0147   -1.5762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2696   -0.7916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7176   -0.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9106   -0.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2432    0.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4242   -0.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1486    0.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2989    1.7212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9598    0.7596    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4240    0.1323    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6716    2.2570    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4493    2.5324    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0766    1.9966    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9577    0.5474    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9726    0.6061    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0766   -0.6201    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5667   -2.1893    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9528   -2.5324    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4664   -2.5324    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0803   -2.1893    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902   -0.6201    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266    1.4448    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3027    1.7916    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4957    1.9632    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2701    1.7254    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8391    1.1279    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
  9 14  2  0
 14 15  1  0
  1 15  1  0
 15 16  1  0
  4 16  1  0
  8 16  2  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
 18 21  1  0
 18 22  1  0
 18 23  1  0
  3 17  1  0
 15 24  1  0
 13 25  1  0
 12 26  1  0
 11 27  1  0
 10 28  1  0
  7 29  1  0
  6 30  1  0
  5 31  1  0
  3 32  1  0
  2 33  1  0
  2 34  1  0
  1 35  1  0
  1 36  1  0
M  END
>  <MOL_ID>
molbank-2024-M1842-s002

>  <DOI>
10.3390/M1842

$$$$

File : molbank-2024-M1842-s002-mod.mol

 36 39  0  0  0  0  0  0  0  0999 V2000
   -1.3321    0.5702    4.6549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8693    1.6837    3.7252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0679    1.2803    2.5050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0615   -0.1891    2.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9915   -0.8206    1.4872 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0449   -2.2090    1.4271 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2186   -3.0367    2.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7200   -2.4040    3.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6031   -2.8743    4.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7991   -4.1667    4.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6913   -4.3161    5.6271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3666   -3.2362    6.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1977   -1.9468    5.6676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3385   -1.7763    4.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9536   -0.5623    3.8353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8244   -1.0179    2.9468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7330    1.8882    1.2685 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1214    1.5948    0.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8515    3.2721    1.4356 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0040    1.3284    1.0999 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0748    0.2259   -0.2511 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4448    1.9749    0.2813 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3742    2.3155   -1.0582 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0318   -0.0941    3.0767 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8618   -0.8968    6.1983 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2101   -3.4369    7.2033 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9050   -5.5482    6.1385 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1460   -5.2278    4.0512 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3188   -4.3827    2.1272 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9407   -2.7827    0.5942 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8529   -0.0835    0.7524 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2171    1.8206    2.6229 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0926    2.5741    4.4743 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0035    2.3745    3.2853 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2368    0.0782    5.3729 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2846    1.0746    5.5469 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
  9 14  2  0
 14 15  1  0
  1 15  1  0
 15 16  1  0
  4 16  1  0
  8 16  2  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
 18 21  1  0
 18 22  1  0
 18 23  1  0
  3 17  1  0
 15 24  1  0
 13 25  1  0
 12 26  1  0
 11 27  1  0
 10 28  1  0
  7 29  1  0
  6 30  1  0
  5 31  1  0
  3 32  1  0
  2 33  1  0
  2 34  1  0
  1 35  1  0
  1 36  1  0
M  END
>  <MOL_ID>
molbank-2024-M1842-s002-mod

>  <DOI>
10.3390/M1842

$$$$

File : molbank-2024-M1841-s003.mol

 15 16  0  0  0  0  0  0  0  0999 V2000
   -1.3482   -0.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3482   -0.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6727   -1.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0027   -0.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0027   -0.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6727    0.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6783    0.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3538   -0.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3538   -0.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6783   -1.3650    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0293   -1.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6783    0.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0036    1.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3530    1.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0237    0.1950    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  5  1  0
  8  7  2  0
  9  8  1  0
 10  9  2  0
  4 10  1  0
  9 11  1  0
  7 12  1  0
 12 13  2  0
 12 14  1  0
  1 15  1  0
M  END
>  <MOL_ID>
molbank-2024-M1841-s003

>  <DOI>
10.3390/M1841

$$$$

File : molbank-2024-M1841-s003-mod.mol

 15 16  0  0  0  0  0  0  0  0999 V2000
    1.1574    3.1687   -0.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1541    1.7750   -0.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0132    1.0760   -0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2392    1.7654   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2310    3.1824    0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0115    3.8699   -0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4687    3.8751    0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6337    3.1183    0.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5503    1.7277    0.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3992    1.1037    0.0201 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8213    0.9182    0.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5174    5.3520    0.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4905    5.9930    0.1532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7008    5.9876   -0.0502 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9811    4.1990   -0.0883 I   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  5  1  0
  8  7  2  0
  9  8  1  0
 10  9  2  0
  4 10  1  0
  9 11  1  0
  7 12  1  0
 12 13  2  0
 12 14  1  0
  1 15  1  0
M  END
>  <MOL_ID>
molbank-2024-M1841-s003-mod

>  <DOI>
10.3390/M1841

$$$$

File : molbank-2024-M1841-s002.mol

 70 78  0  0  0  0  0  0  0  0999 V2000
   -5.0121    1.6768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7897    0.9923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0857    0.8426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6041    1.3775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8265    2.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5305    2.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8412    1.2153    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5484    0.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8327    0.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6830    1.3370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3063    1.6969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3879    2.4726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9704    1.6543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8889    2.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4712    2.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3959    3.5688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7385    3.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1562    3.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2314    2.7228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6569    4.6373    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9384   -0.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5484   -0.7931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9384   -1.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7185   -1.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1085   -2.1442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7185   -2.8197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9384   -2.8197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5484   -2.1442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7684   -2.1442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7684   -0.7931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9884   -0.7931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5984   -1.4686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1815   -1.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5715   -0.7931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1815   -0.1176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5984   -0.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9884    0.5578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3516   -0.7931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7416   -0.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5216   -0.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9116   -0.7931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5943   -1.5057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1740   -2.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8495   -1.6376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6873   -0.8747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2093   -0.2950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9723   -0.4572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4942    0.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2532    0.8642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4902    1.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9682    0.4468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7751    1.4439    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    4.5621   -1.9549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0925   -2.8034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7235   -3.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6420   -4.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2730   -4.4961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9856   -4.1788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0672   -3.4031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4361   -2.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6167   -4.6373    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.3516    0.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7416    1.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3516    1.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5715    1.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1815    1.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5715    0.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5216    1.2333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5715   -2.1442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7751    1.8389    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  7  1  0
 11 12  2  0
 10 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 17 20  1  0
  8 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 28 29  1  0
 22 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 31  1  0
 36 37  2  0
 34 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 41  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  2  0
 51 46  1  0
 49 52  1  0
 44 53  2  0
 43 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  2  0
 60 55  1  0
 58 61  1  0
 39 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  2  0
 67 62  1  0
 63 68  1  0
 33 69  2  0
  1 70  1  0
M  END
>  <MOL_ID>
molbank-2024-M1841-s002

>  <DOI>
10.3390/M1841

$$$$

File : molbank-2024-M1841-s002-mod.mol

 70 78  0  0  0  0  0  0  0  0999 V2000
   -0.9368    0.7176   10.6098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2714   -0.2917    9.9373 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4831    0.0028    8.8186 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5734    1.3136    8.3691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0913    2.3254    9.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8486    2.0243   10.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3382    1.6153    7.2351 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8337    2.0459    6.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9715    2.2399    5.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0928    1.9355    5.8026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6790    1.5380    7.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4261    1.1948    8.0500 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4051    1.9863    5.3238 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3287    2.8548    5.9090 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6666    2.8020    5.5374 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5773    3.6626    6.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1590    4.5767    7.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8278    4.6316    7.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9109    3.7777    6.8602 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5445    5.8803    7.9457 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4604    2.2411    5.7038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8614    2.5908    4.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8904    1.6043    3.8049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0933    1.4731    4.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0379    0.5680    4.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7810   -0.2077    2.9076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5790   -0.0806    2.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6324    0.8310    2.6821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4518    0.9623    2.0219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4450    3.9800    4.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9057    4.9158    3.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480    6.2163    3.5012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3398    7.1290    3.4282 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7699    6.8178    2.4908 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2084    5.5160    2.4685 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2040    4.6045    2.5457 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2118    3.5885    1.8788 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3096    7.7537    1.7067 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3975    7.3841    0.7316 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4441    8.4020   -0.3787 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5327    9.1719   -0.5386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875    9.0631    0.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6183   10.0265   -0.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9002   10.7571   -1.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6738   10.2216   -1.4504 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6965   10.6497   -2.3578 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5059   11.1928   -1.8930 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5443   11.6146   -2.7900 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7661   11.4964   -4.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9512   10.9558   -4.6162 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9186   10.5372   -3.7239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6951   12.1381   -5.5076 I   0  0  0  0  0  0  0  0  0  0  0  0
    5.3421   11.6934   -1.9511 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9215   10.2801    0.1762 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5221    9.4326    1.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8883    9.1658    2.3169 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4851    8.3277    3.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7127    7.7537    2.9594 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3467    8.0176    1.7583 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7553    8.8549    0.8331 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6141    6.4828    4.3598 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.1120    6.0223    0.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9223    4.9451    0.4801 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6565    3.6924   -0.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5861    3.5209   -0.9100 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7800    4.5965   -1.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0394    5.8444   -0.6998 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9751    5.1165    1.3222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3478    8.1452    4.0947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0797    0.2665   12.3067 I   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  7  1  0
 11 12  2  0
 10 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 17 20  1  0
  8 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 28 29  1  0
 22 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 31  1  0
 36 37  2  0
 34 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 41  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  2  0
 51 46  1  0
 49 52  1  0
 44 53  2  0
 43 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  2  0
 60 55  1  0
 58 61  1  0
 39 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  2  0
 67 62  1  0
 63 68  1  0
 33 69  2  0
  1 70  1  0
M  END
>  <MOL_ID>
molbank-2024-M1841-s002-mod

>  <DOI>
10.3390/M1841

$$$$

File : molbank-2024-M1840-s002.mol

 27 30  0  0  0  0  0  0  0  0  1 V2000
   17.8490   -8.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6972   -8.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0008   -8.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0008   -6.9202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6972   -6.9202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8490   -6.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2657   -8.6612    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.0475   -7.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2657   -6.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5454   -6.2552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6767   -5.2443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3775   -7.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9777   -4.9677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7868   -4.2559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3887   -3.7028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6896   -3.4263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6767   -9.9261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9777  -10.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8676   -9.2142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.3887  -11.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1685   -9.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6896  -11.7440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5795  -10.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8489  -10.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6971  -10.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5455   -8.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5454  -10.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  3  1  0  0  0  0
  8  7  1  0  0  0  0
  9  4  1  0  0  0  0
  9  8  2  0  0  0  0
  5 10  1  0  0  0  0
  9 11  1  0  0  0  0
  8 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
  7 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 18  2  0  0  0  0
 21 19  2  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 23 22  2  0  0  0  0
 17 18  1  0  0  0  0
 24  1  1  0  0  0  0
  2  1  2  0  0  0  0
 25 24  2  0  0  0  0
 26  2  1  0  0  0  0
 27 25  1  0  0  0  0
 27 26  2  0  0  0  0
M  END
>  <MOL_ID>
molbank-2024-M1840-s002

>  <DOI>
10.3390/M1840

$$$$

File : molbank-2024-M1840-s002-mod.mol

 27 30  0  0  0  0  0  0  0  0  1 V2000
   -3.3861    5.5644   -0.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7565    5.7651   -0.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4191    5.8372   -1.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8382    6.2994   -2.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1436    6.2344   -1.6365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2018    6.4926   -2.5838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0457    5.7462   -1.0904 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5698    6.1326   -2.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6090    6.4839   -3.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4591    6.4282   -1.9174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5194    6.9577   -4.4905 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8865    6.1681   -2.6765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5592    6.0745   -5.5086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4094    8.1464   -4.7208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4655    6.6142   -6.8533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5278    5.4702   -7.8674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2167    5.2976    0.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1478    3.7922    0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2633    3.0888    0.0518 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0833    3.1649    0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2516    1.7703    0.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1357    1.7791    0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0577    1.0738    0.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0111    5.0985    1.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9679    4.8451    2.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7148    5.4938    0.6286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3163    5.0424    1.8506 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  3  1  0  0  0  0
  8  7  1  0  0  0  0
  9  4  1  0  0  0  0
  9  8  2  0  0  0  0
  5 10  1  0  0  0  0
  9 11  1  0  0  0  0
  8 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
  7 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 18  2  0  0  0  0
 21 19  2  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 23 22  2  0  0  0  0
 17 18  1  0  0  0  0
 24  1  1  0  0  0  0
  2  1  2  0  0  0  0
 25 24  2  0  0  0  0
 26  2  1  0  0  0  0
 27 25  1  0  0  0  0
 27 26  2  0  0  0  0
M  END
>  <MOL_ID>
molbank-2024-M1840-s002-mod

>  <DOI>
10.3390/M1840

$$$$

File : molbank-2024-M1839-s002.mol

 55 59  0  0  0  0  0  0  0  0999 V2000
   -0.6194   -1.6138    0.7230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1956   -0.9259    0.3210 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4563   -0.2090    0.3016 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768    0.3704    0.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8500    0.2272    0.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4175    0.7623    0.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1801    0.6032    0.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3955   -0.1474    0.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8519   -0.7089    0.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0973   -0.5099    0.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5467   -1.0531    0.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7124   -1.6688    0.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0798   -1.4721    0.0506 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2533   -1.7852   -1.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7341   -1.7540   -1.8735 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7445   -1.4702   -1.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4188   -2.4024   -1.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1669   -0.3395   -0.0039 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5370   -0.4069    1.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1522   -0.5670    1.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5156    0.1546    1.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2554   -0.8683    1.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7594    1.1517   -0.0082 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5761    1.9421    0.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1295    2.2721    0.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2219    2.1435   -0.7309 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2848    2.0493    1.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2790    1.3800    0.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1870    1.1038    0.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9335    1.3164    0.3872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4527    0.7339    0.3317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2095    0.9372    0.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7573    0.3955    0.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5479   -0.3421    0.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8000   -0.5417    0.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2223   -0.0175    0.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7177   -1.1627   -0.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1138   -0.7679    0.0269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7873   -0.2880    0.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4640    0.4694    0.2208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1282   -0.3347   -0.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1522   -0.4380    0.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4153    1.5397    0.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1821    2.0751    0.4408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6472    2.6889    0.3646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9813    3.2396    0.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2525    2.6813    1.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3267    2.6696   -0.6002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2172    1.5899    0.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7345   -2.1822   -0.2083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1464   -2.8442    0.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1931   -3.2396   -0.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8275   -3.1470    1.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7398   -2.6803    0.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8385   -1.6584    1.8735 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  0
  6  5  2  0
  7  6  1  0
  8  7  2  0
  8  9  1  0
 10  9  2  0
  5 10  1  0
 10 11  1  0
 11  2  2  0
 11 12  1  0
  9 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
  8 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
  7 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
  6 28  1  0
 29  4  2  0
 30 29  1  0
 31 30  2  0
 32 31  1  0
 33 32  2  0
 34 33  1  0
 35 34  2  0
 36 35  1  0
  3 36  2  0
 36 31  1  0
 35 37  1  0
 34 38  1  0
 38 39  1  0
 39 40  1  0
 40 33  1  0
 39 41  1  0
 39 42  1  0
 32 43  1  0
 30 44  1  0
 44 45  1  0
 45 46  1  0
 45 47  1  0
 45 48  1  0
 29 49  1  0
  1 50  1  0
 50 51  1  0
 51 52  1  0
 51 53  1  0
 51 54  1  0
  1 55  2  0
M  CHG  1   2   1
M  END
>  <MOL_ID>
molbank-2024-M1839-s002

>  <DOI>
10.3390/M1839

$$$$

File : molbank-2024-M1839-s002-mod.mol

 55 59  0  0  0  0  0  0  0  0999 V2000
   -1.4157    7.2506    3.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7349    6.9755    1.9436 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8776    5.7507    1.3853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1946    5.4209    0.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6668    6.4422   -0.4039 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3782    6.2092   -1.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1753    7.2082   -2.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2743    8.4505   -1.4729 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5773    8.7056   -0.3074 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7594    7.7015    0.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0328    7.9152    1.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1028    8.8717    1.9223 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6804    9.9159    0.3000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7810   10.9382   -0.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8763   11.0728   -1.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2418   10.6484    0.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0225   11.8731    0.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0648    9.4189   -2.0107 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4219    9.4698   -1.5658 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9178   10.3328   -2.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4451    9.5569   -0.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9378    8.5586   -1.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8687    6.9793   -3.2504 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7256    5.6895   -3.8487 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0583    4.9246   -3.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6789    5.5203   -4.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3305    5.6398   -4.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3081    5.2520   -2.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3360    4.1484   -0.3724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1406    3.2060    0.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8581    3.4748    1.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6874    2.5012    1.9504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3738    2.7784    3.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2578    4.0330    3.7164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4503    5.0067    3.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7414    4.7412    1.9947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3642    5.9706    3.6513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0406    4.0389    4.8353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9505    2.9352    4.6742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2291    2.0116    3.8386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8656    3.2628    4.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1764    2.4817    5.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7835    1.5312    1.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2533    1.9873   -0.4036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5050    1.7746   -1.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6845    0.7636   -1.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5575    1.9026   -1.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8170    2.4953   -2.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2030    3.9141   -1.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8796    6.9299    4.2867 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6058    7.3535    5.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5999    6.9065    5.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0668    7.0323    6.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6959    8.4398    5.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5060    7.7850    3.0399 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  0
  6  5  2  0
  7  6  1  0
  8  7  2  0
  8  9  1  0
 10  9  2  0
  5 10  1  0
 10 11  1  0
 11  2  2  0
 11 12  1  0
  9 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
  8 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
  7 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
  6 28  1  0
 29  4  2  0
 30 29  1  0
 31 30  2  0
 32 31  1  0
 33 32  2  0
 34 33  1  0
 35 34  2  0
 36 35  1  0
  3 36  2  0
 36 31  1  0
 35 37  1  0
 34 38  1  0
 38 39  1  0
 39 40  1  0
 40 33  1  0
 39 41  1  0
 39 42  1  0
 32 43  1  0
 30 44  1  0
 44 45  1  0
 45 46  1  0
 45 47  1  0
 45 48  1  0
 29 49  1  0
  1 50  1  0
 50 51  1  0
 51 52  1  0
 51 53  1  0
 51 54  1  0
  1 55  2  0
M  CHG  1   2   1
M  END
>  <MOL_ID>
molbank-2024-M1839-s002-mod

>  <DOI>
10.3390/M1839

$$$$

File : molbank-2024-M1838-s002.mol

 36 42  0  0  0  0  0  0  0  0999 V2000
    0.0645    2.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7154    2.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9565    1.5239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3254    1.0654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3055    1.5239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9811    1.1339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6566    1.5239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0132    0.3709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6887   -0.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6887   -0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0132   -1.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0132   -1.9690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6887   -2.3590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3643   -1.9690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3643   -1.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3377   -2.3590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3377   -1.9690    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.2598   -0.9871    0.0000 Pd  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4936   -0.7852    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7277   -2.6445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5077   -2.6445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8977   -3.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5077   -3.9956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7277   -3.9956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3377   -3.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0132   -1.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0132   -0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6887   -0.4090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3643   -0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3643   -1.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6887   -1.9690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9939    2.9531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3877    3.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2664    3.0192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9393    3.9956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1638    3.9956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  1  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  1
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 12 16  1  0
 16 17  1  0
 18 17  1  6
 11 18  1  0
  8 18  1  6
 18 19  1  0
 17 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 17 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
  2 32  1  1
 33 32  1  0
 34 33  1  0
  1 34  1  1
 33 35  1  0
 33 36  1  0
M  END
>  <MOL_ID>
molbank-2024-M1838-s002

>  <DOI>
10.3390/M1838

$$$$

File : molbank-2024-M1838-s002-mod.mol

 36 42  0  0  0  0  0  0  0  0999 V2000
   -0.6792    1.7098   -0.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0194    0.9445   -0.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0364    1.7790    0.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3132    2.5911    1.3792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9119    2.2949    1.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0917    3.5734    1.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3485    4.1488    2.8818 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    3.2647    1.3415 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6869    2.4004    2.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2640    2.7591    3.4889 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4630    4.0955    3.6106 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6837    5.1950    4.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0887    4.6543    5.5366 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1128    3.2557    5.6635 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7546    2.2844    4.7438 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4585    6.3608    3.6729 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5570    6.6250    2.2098 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.3926    4.6608    1.7802 Pd  0  0  0  0  0  0  0  0  0  0  0  0
    4.2533    4.7088    0.8846 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5261    8.1775    1.8271 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0848    9.4008    2.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8013   10.5487    2.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9594   10.4730    1.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4012    9.2496    0.7939 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6870    8.1012    1.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6978    6.6953    0.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4951    7.3813    0.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1312    7.4333   -0.8044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5740    6.7998   -1.8995 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6194    6.1146   -1.7684 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2576    6.0662   -0.5431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2571    1.1265   -1.7555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4635    2.2341   -2.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7671    2.7838   -1.0676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4529    1.7584   -3.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3694    3.3027   -2.8109 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  0
  5  1  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 12 16  1  0
 16 17  1  0
 18 17  1  0
 11 18  1  0
  8 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 17 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
  2 32  1  0
 33 32  1  0
 34 33  1  0
  1 34  1  0
 33 35  1  0
 33 36  1  0
M  END
>  <MOL_ID>
molbank-2024-M1838-s002-mod

>  <DOI>
10.3390/M1838

$$$$

File : molbank-2024-M1837-s003.mol

 28 31  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.6066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.6066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.6066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.4559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.8684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.4559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.8684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.8684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.8441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.6066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.2809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.8684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.1059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  1  8  1  0
  2  9  1  0
  4 10  1  0
  7 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  7  1  0
  8 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20  8  1  0
  9 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25  9  1  0
 10 26  1  0
 26 27  1  0
 26 28  2  0
M  END
>  <MOL_ID>
molbank-2024-M1837-s003

>  <DOI>
10.3390/M1837

$$$$

File : molbank-2024-M1837-s003-mod.mol

 28 31  0  0  0  0  0  0  0  0999 V2000
   -3.5032    1.3114    0.9551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7061    0.5895    0.9448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8960   -0.4228    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9055   -0.7174   -0.9089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7190   -0.0096   -0.9115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5046    1.0034    0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2284    1.7577    0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2895    2.3908    1.9462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7706    0.9031    1.9277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1234   -1.8152   -1.9181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0126    1.0758    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1722    1.7834    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1550    3.1666    0.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0484    3.8486    0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2395    3.1517    0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0809    3.5388    1.9128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8768    4.5411    2.8389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8898    4.4090    3.7992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1013    3.2728    3.8372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2998    2.2609    2.9204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0810    1.1077    1.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0678    1.3993    2.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7587    1.4883    3.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4601    1.2859    4.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4660    0.9889    3.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7535   -1.2383   -3.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0417   -2.0402   -4.2039 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012   -0.0526   -3.2191 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  1  8  1  0
  2  9  1  0
  4 10  1  0
  7 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  7  1  0
  8 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20  8  1  0
  9 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25  9  1  0
 10 26  1  0
 26 27  1  0
 26 28  2  0
M  END
>  <MOL_ID>
molbank-2024-M1837-s003-mod

>  <DOI>
10.3390/M1837

$$$$

File : molbank-2024-M1837-s002.mol

 28 31  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.6066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.6066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.6066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.4559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.8684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.4559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.8684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.8684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.8441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.6066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.2809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.8684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.1059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  1  8  1  0
  2  9  1  0
  4 10  1  0
  7 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  7  1  0
  8 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20  8  1  0
  9 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25  9  1  0
 10 26  1  0
 26 27  1  0
 26 28  2  0
M  END
>  <MOL_ID>
molbank-2024-M1837-s002

>  <DOI>
10.3390/M1837

$$$$

File : molbank-2024-M1837-s002-mod.mol

 28 31  0  0  0  0  0  0  0  0999 V2000
   -0.4523   -4.9834   -0.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5788   -4.2969    1.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8514   -2.9315    1.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9972   -2.2530   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8799   -2.9198   -1.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6024   -4.2839   -1.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4711   -4.9956   -2.5210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1629   -6.4357   -0.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4223   -5.0222    2.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2926   -0.7753    0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4505   -4.8498   -3.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3229   -5.5148   -4.7047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2256   -6.3243   -4.9375 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7496   -6.4723   -3.9677 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6352   -5.8085   -2.7633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1031   -7.3333   -0.5366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8275   -8.6853   -0.5442 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3786   -9.1510   -0.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3152   -8.2656    0.4509 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0532   -6.9109    0.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4292   -4.5251    3.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5709   -5.2046    4.6579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1305   -6.3767    4.8768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9773   -6.8745    3.9028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1306   -6.2010    2.7081 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0161    1.3381    0.0094 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0565   -0.5939   -0.0112 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  1  8  1  0
  2  9  1  0
  4 10  1  0
  7 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  7  1  0
  8 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20  8  1  0
  9 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25  9  1  0
 10 26  1  0
 26 27  1  0
 26 28  2  0
M  END
>  <MOL_ID>
molbank-2024-M1837-s002-mod

>  <DOI>
10.3390/M1837

$$$$

File : molbank-2024-M1836-s002.mol

 92100  0  0  0  0  0  0  0  0999 V2000
    2.4832   -0.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4832    0.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7013    0.6652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2180   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7013   -0.6652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4111   -2.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4111   -2.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6652   -1.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.2180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6652   -1.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4472   -1.4472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4832    0.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4832   -0.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7013   -0.6652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2180   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7013    0.6652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4472   -1.4472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4111    2.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4111    2.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6652    1.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6652    1.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4472    1.4472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4472    1.4472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0286   -2.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0286    2.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0286    2.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0286   -2.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8228    1.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4042    2.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1914    3.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3972    3.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8158    2.8228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8158    2.8228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3972    3.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1914    3.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4042    2.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8228    1.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8228   -1.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4042   -2.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1914   -3.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3972   -3.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8158   -2.8228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8158   -2.8228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3972   -3.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1914   -3.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4042   -2.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8228   -1.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7728   -3.7728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7728   -3.7728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7728    3.7728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7728    3.7728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1554    3.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5740    2.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7798    2.7658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5670    3.5600    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -5.1484    4.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9426    3.9286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5240    4.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3112    5.3042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3182    4.2972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1554   -3.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5740   -2.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7798   -2.7658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5670   -3.5600    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -5.1484   -4.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9426   -3.9286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5240   -4.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3112   -5.3042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3182   -4.2972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1554   -3.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5740   -2.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7798   -2.7658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5670   -3.5600    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.1484   -4.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9426   -3.9286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5240   -4.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3112   -5.3042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3182   -4.2972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1554    3.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5740    2.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7798    2.7658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5670    3.5600    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.1484    4.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9426    3.9286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5240    4.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3112    5.3042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3182    4.2972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4680    4.2675    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
    4.4417    4.2675    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
    4.3097   -4.4442    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
   -4.6000   -4.5102    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  1  5  1  0
  5 11  2  0
  3 23  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  6 10  2  0
 10 17  1  0
  8 11  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 12 16  1  0
 16 24  1  0
 14 17  2  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 18 22  1  0
 22 23  2  0
 20 24  2  0
 17 25  1  0
 24 26  1  0
 23 27  1  0
 11 28  1  0
 27 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 27  1  0
 26 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 26  1  0
 25 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 25  1  0
 28 44  2  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 48 28  1  0
 41 49  1  0
 46 50  1  0
 31 51  1  0
 36 52  1  0
 53 54  2  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  2  0
 58 53  1  0
 58 59  1  0
 59 60  2  0
 59 61  1  0
 56 52  1  0
 62 63  2  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  2  0
 67 62  1  0
 67 68  1  0
 68 69  2  0
 68 70  1  0
 65 49  1  0
 71 72  2  0
 72 73  1  0
 73 74  2  0
 74 75  1  0
 75 76  2  0
 76 71  1  0
 76 77  1  0
 77 78  2  0
 77 79  1  0
 74 50  1  0
 80 81  2  0
 81 82  1  0
 82 83  2  0
 83 84  1  0
 84 85  2  0
 85 80  1  0
 85 86  1  0
 86 87  2  0
 86 88  1  0
 83 51  1  0
M  CHG  8  56   1  65   1  74   1  83   1  89  -1  90  -1  91  -1  92  -1
M  END
>  <MOL_ID>
molbank-2024-M1836-s002

>  <DOI>
10.3390/M1836

$$$$

File : molbank-2024-M1836-s002-mod.mol

 92100  0  0  0  0  0  0  0  0999 V2000
   -6.8868    8.6008    4.8450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5576    9.5502    5.5467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3643    9.2522    6.9254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6656    8.1214    7.0145 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2705    7.7452    5.7939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6074    4.3349    7.5503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7492    5.0452    6.3797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8920    5.8449    6.5009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3973    5.6769    7.7657 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6676    4.6960    8.3992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3910    6.6868    5.4895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9543    4.9290   12.4964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0889    4.1033   11.8623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7873    4.7018   10.6064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4879    5.8290   10.5053 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1848    6.0295   11.6261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8849    4.1454    9.6685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8006   10.2084   10.2676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8561    9.3897   11.3733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1812    8.2037   11.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7237    8.3058    9.7609 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0941    9.5336    9.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8476   10.0534    7.9865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0155    7.1259   11.9389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1459    2.9148   10.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7164    7.1395   13.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0797   11.4975    7.7372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9636    6.4605    4.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0051   12.3404    7.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2286   13.6814    7.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5131   14.1931    7.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5821   13.3645    7.5647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3747   12.0203    7.7923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6998    6.1863   13.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3483    6.2052   14.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0275    7.1650   15.6829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0548    8.1121   15.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3937    8.1021   14.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8371    1.7198   10.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1436    0.5802   10.6133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7665    0.6177   10.7472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0754    1.7975   10.5324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7549    2.9438   10.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1880    7.4172    3.4308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7929    7.1992    2.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1624    6.0364    1.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9351    5.0871    2.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3329    5.2888    3.4253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0160   -0.6322   11.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7265    5.8057    0.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7489   15.6598    7.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7412    7.1792   17.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6312    4.7973   19.7633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3529    6.1456   19.6258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0691    6.8948   18.7094 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0102    6.3443   17.9666 N   0  3  0  0  0  0  0  0  0  0  0  0
  -10.3150    5.0669   18.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6358    4.2420   18.9614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9744    2.8067   19.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8483    2.3353   18.3659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3141    2.0211   19.9406 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9012   -2.7169    7.6474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0709   -1.7594    8.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4738   -1.0955    9.3476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6341   -1.3612    9.9164 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.4564   -2.2670    9.4288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1264   -2.9764    8.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0522   -3.9892    7.7233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1132   -4.2064    8.2752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7197   -4.6717    6.6098 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0114    3.8302    0.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0849    5.2118    0.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3257    5.8238    0.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4363    5.1118    0.0409 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.4183    3.7950    0.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2074    3.1020    0.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1873    1.6238    0.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2316    1.0018    0.0181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0111    0.9658    0.0074 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4312   16.2814    2.9118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1527   16.3313    3.4383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9704   16.1269    4.7945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9933   15.8751    5.5888 N   0  3  0  0  0  0  0  0  0  0  0  0
  -10.2283   15.8172    5.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4969   16.0178    3.7809 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8836   15.9537    3.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8011   15.7246    4.0357 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1302   16.1493    1.9616 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   21.3313   24.9406 Br  0  5  0  0  0  0  0  0  0  0  0  0
    9.9889   26.3313   29.9406 Br  0  5  0  0  0  0  0  0  0  0  0  0
   14.9889   31.3313   34.9406 Br  0  5  0  0  0  0  0  0  0  0  0  0
   19.9889   36.3313   39.9406 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  1  5  1  0
  5 11  2  0
  3 23  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  6 10  2  0
 10 17  1  0
  8 11  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 12 16  1  0
 16 24  1  0
 14 17  2  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 18 22  1  0
 22 23  2  0
 20 24  2  0
 17 25  1  0
 24 26  1  0
 23 27  1  0
 11 28  1  0
 27 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 27  1  0
 26 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 26  1  0
 25 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 25  1  0
 28 44  2  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 48 28  1  0
 41 49  1  0
 46 50  1  0
 31 51  1  0
 36 52  1  0
 53 54  2  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  2  0
 58 53  1  0
 58 59  1  0
 59 60  2  0
 59 61  1  0
 56 52  1  0
 62 63  2  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  2  0
 67 62  1  0
 67 68  1  0
 68 69  2  0
 68 70  1  0
 65 49  1  0
 71 72  2  0
 72 73  1  0
 73 74  2  0
 74 75  1  0
 75 76  2  0
 76 71  1  0
 76 77  1  0
 77 78  2  0
 77 79  1  0
 74 50  1  0
 80 81  2  0
 81 82  1  0
 82 83  2  0
 83 84  1  0
 84 85  2  0
 85 80  1  0
 85 86  1  0
 86 87  2  0
 86 88  1  0
 83 51  1  0
M  CHG  8  56   1  65   1  74   1  83   1  89  -1  90  -1  91  -1  92  -1
M  END
>  <MOL_ID>
molbank-2024-M1836-s002-mod

>  <DOI>
10.3390/M1836

$$$$

File : molbank-2024-M1835-s002.mol

 10 10  0  0  1  0  0  0  0  0999 V2000
    0.3408   -0.2718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3408    0.5532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4438    0.8081    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9287    0.1407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4438   -0.5267    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7537    0.1407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9920   -0.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7537   -0.4686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8794   -1.5928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6987    1.5928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  1
  7  8  2  0
  7  9  1  0
  3 10  1  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  4  6  2  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3   7   8   9
M  SBL   1  1   1
M  SMT   1 CO2H
M  SBV   1   1   -0.6512    0.5065
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  1  10
M  SBL   2  1   4
M  SMT   2 Me
M  SBV   2   4    0.2549   -0.7846
M  END
>  <MOL_ID>
molbank-2024-M1835-s002

>  <DOI>
10.3390/M1835

$$$$

File : molbank-2024-M1835-s002-mod.mol

 10 10  0  0  1  0  0  0  0  0999 V2000
   -1.6728    2.8940    2.9132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9110    2.9675    1.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6984    1.5583    1.2133 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2262    0.7752    2.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8004    1.4512    3.1671 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1873   -0.4392    2.1187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0327    3.5316    2.7891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0025    2.8471    2.5640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1664    4.8599    2.9287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0127    1.0858    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0
  7  8  2  0
  7  9  1  0
  3 10  1  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  4  6  2  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3   7   8   9
M  SBL   1  1   1
M  SMT   1 CO2H
M  SBV   1   1   -0.6512    0.5065
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  1  10
M  SBL   2  1   4
M  SMT   2 Me
M  SBV   2   4    0.2549   -0.7846
M  END
>  <MOL_ID>
molbank-2024-M1835-s002-mod

>  <DOI>
10.3390/M1835

$$$$

File : molbank-2024-M1834-s002.mol

 40 43  0  0  0  0  0  0  0  0  4 V2000
   18.3863  -11.0345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1466  -11.4967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1250  -10.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3588   -9.3311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6064   -8.8736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6199   -9.7253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8397   -7.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0872   -7.1066    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8181   -6.7082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1009   -7.9580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3087   -5.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8673   -9.2672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.8890  -10.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6598  -11.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1366   -9.6662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6814  -12.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4557  -13.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2081  -14.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1865  -13.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4078  -11.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3334   -4.9481    0.0000 P   0  3  0  0  0  0  0  0  0  0  0  0
   19.4765   -3.9311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9332   -2.6790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1673   -4.1586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0760   -1.6618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3101   -3.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7670   -1.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1233   -2.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1435   -1.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3461   -4.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3801   -2.3850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5903   -4.5509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6152   -3.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3443   -6.7581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8798   -8.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4871   -5.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5753   -8.2254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1779   -5.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7136   -7.2162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4688   -5.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 14  1  0  0  0  0
 11 21  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  2  0  0  0  0
 21 22  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 33  2  0  0  0  0
 21 30  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 35 37  2  0  0  0  0
 36 38  1  0  0  0  0
 37 39  1  0  0  0  0
 38 39  2  0  0  0  0
 21 38  1  0  0  0  0
M  CHG  1  21   1
A   40
BF4~
M  END
>  <MOL_ID>
molbank-2024-M1834-s002

>  <DOI>
10.3390/M1834

$$$$

File : molbank-2024-M1834-s002-mod.mol

 40 43  0  0  0  0  0  0  0  0  4 V2000
   -5.9588    6.7270    0.7164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1016    7.1890    1.6993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3062    6.3032    2.4044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3633    4.9522    2.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2216    4.4802    1.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0258    5.3784    0.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2834    3.0343    0.8343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4681    2.4533    0.5596 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2658    2.3695    0.8334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6749    3.2744    0.4336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5491    1.0008    0.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0403    3.3917   -0.9802 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9469    2.5493   -1.5140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3156    2.6677   -2.9409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4613    1.6923   -0.8224 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2541    1.7969   -3.4968 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5942    1.9131   -4.8288 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0068    2.8898   -5.6132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0758    3.7562   -5.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7311    3.6545   -3.7363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9015    0.1747    1.8774 P   0  3  0  0  0  0  0  0  0  0  0  0
   -6.5177    1.0254    3.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5813    0.4979    4.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9200    2.1981    3.7785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0506    1.1460    5.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3926    2.8490    4.9027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4566    2.3218    5.6105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7219   -2.5041    2.5852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1431   -3.8206    2.6023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4539   -1.5530    1.8994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2961   -4.1861    1.9332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6101   -1.9175    1.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0284   -3.2350    1.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0108    0.5054    3.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3251    0.3128    1.8324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3925    0.4639    3.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0210    0.0780    0.6614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0884    0.2295    1.8595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4025    0.0314    0.6758 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6749   12.1890   10.6105 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 14  1  0  0  0  0
 11 21  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  2  0  0  0  0
 21 22  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 33  2  0  0  0  0
 21 30  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 35 37  2  0  0  0  0
 36 38  1  0  0  0  0
 37 39  1  0  0  0  0
 38 39  2  0  0  0  0
 21 38  1  0  0  0  0
M  CHG  1  21   1
A   40
BF4~
M  END
>  <MOL_ID>
molbank-2024-M1834-s002-mod

>  <DOI>
10.3390/M1834

$$$$

File : molbank-2024-M1833-s002.mol

 14 16  0  0  1  0  0  0  0  0999 V2000
   -1.4945    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4945    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7800   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0655    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0655    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7800    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0778   -0.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2809   -0.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5665   -0.7823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2809    0.4552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6489   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3634   -0.0001    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.0778   -0.4127    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    0.6488   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  2  7  1  0
  7  8  1  0
  8  9  1  0
  9  4  1  0
  8 10  1  0
 10  6  1  0
  4 11  1  0
 11 12  1  0
 12 13  3  0
 11 14  1  4
M  CHG  2  12   1  13  -1
M  END
>  <MOL_ID>
molbank-2024-M1833-s002

>  <DOI>
10.3390/M1833

$$$$

File : molbank-2024-M1833-s002-mod.mol

 14 16  0  0  1  0  0  0  0  0999 V2000
    2.1328    1.5619   -1.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4167    2.0553   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0187    1.5258    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7182   -0.4975   -1.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1536    0.0321   -1.2676 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1567    1.5485    1.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1775    0.0187    1.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7421   -0.5109    1.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8936   -0.4747   -0.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4333   -0.5336    0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1249   -0.0599   -1.1456 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.6744    0.3164   -2.0660 C   0  5  0  0  0  0  0  0  0  0  0  0
   -1.4126   -2.0635    0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  2  7  1  0
  7  8  1  0
  8  9  1  0
  9  4  1  0
  8 10  1  0
 10  6  1  0
  4 11  1  0
 11 12  1  0
 12 13  3  0
 11 14  1  0
M  CHG  2  12   1  13  -1
M  END
>  <MOL_ID>
molbank-2024-M1833-s002-mod

>  <DOI>
10.3390/M1833

$$$$

File : molbank-2024-M1832-s002.mol

 83 78  0  0  0  0  0  0  0  0999 V2000
   10.2622    1.0497    3.8209 Cu     0
    7.7279    0.8977    2.6250 Cu     0
    8.7536   -0.6264    4.6736 Cu     0
    9.4202    1.7304    1.1980 Cu     0
   10.9649    3.0406    4.1362 Cl     0
    6.2894    1.9571    3.8202 Cl     0
    7.2256   -2.1891    4.4299 N      0
    8.0290   -0.3767    6.5541 N      0
   11.2395    2.0297    0.1897 N      0
    8.8846    3.6495    0.6396 N      0
   10.2057   -0.8621    3.3323 C      0
   11.1242   -1.7515    3.8747 C      0
   11.4408   -1.6081    4.7584 H      0
   11.5997   -2.8597    3.1484 C      0
   12.2230   -3.4516    3.5522 H      0
   11.1796   -3.0948    1.8821 C      0
   11.5133   -3.8453    1.4045 H      0
   10.2405   -2.2236    1.2629 C      0
    9.7571   -2.4426   -0.0489 C      0
   10.0850   -3.1824   -0.5457 H      0
    8.8370   -1.6233   -0.6134 C      0
    8.5123   -1.8048   -1.4872 H      0
    8.3627   -0.5068    0.0943 C      0
    7.7064    0.0480   -0.3105 H      0
    8.8210   -0.1851    1.3688 C      0
    9.7594   -1.0868    1.9810 C      0
    6.8130   -2.4010    5.8383 C      0
    7.4704   -2.9881    6.2900 H      0
    5.9326   -2.8521    5.8605 H      0
    6.7253   -1.0969    6.5680 C      0
    6.0332   -0.5291    6.1438 H      0
    6.4522   -1.2618    7.5051 H      0
    6.0623   -1.7794    3.6268 C      0
    5.6734   -0.9642    4.0065 H      0
    6.3468   -1.6066    2.7046 H      0
    5.3925   -2.4947    3.6328 H      0
    7.8019   -3.4101    3.8549 C      0
    8.5772   -3.6872    4.3866 H      0
    7.1299   -4.1232    3.8611 H      0
    8.0842   -3.2351    2.9329 H      0
    8.9696   -1.0070    7.5097 C      0
    9.1171   -1.9415    7.2544 H      0
    9.8234   -0.5254    7.4927 H      0
    8.5917   -0.9701    8.4126 H      0
    7.8210    1.0216    6.9521 C      0
    7.1999    1.4494    6.3267 H      0
    7.4470    1.0507    7.8567 H      0
    8.6786    1.4955    6.9368 H      0
   10.8574    3.1512   -0.7717 C      0
   11.6769    3.5619   -1.1444 H      0
   10.3310    2.7782   -1.5229 H      0
   10.0669    4.1734   -0.0803 C      0
    9.7634    4.8415   -0.7451 H      0
   10.6519    4.6405    0.5676 H      0
   12.3894    2.3239    0.9288 C      0
   12.5631    1.5985    1.5650 H      0
   12.2588    3.1627    1.4173 H      0
   13.1534    2.4147    0.3214 H      0
   11.4993    0.8401   -0.7496 C      0
   10.6924    0.6543   -1.2726 H      0
   11.7340    0.0502   -0.2185 H      0
   12.2388    1.0577   -1.3548 H      0
    7.7159    3.6005   -0.2514 C      0
    7.9120    3.0189   -1.0154 H      0
    6.9455    3.2463    0.2397 H      0
    7.5118    4.5037   -0.5723 H      0
    8.5651    4.5226    1.7692 C      0
    9.3344    4.5673    2.3748 H      0
    8.3572    5.4213    1.4385 H      0
    7.7908    4.1638    2.2504 H      0
   11.2974    3.5327    0.2281 C      0
   11.5854    3.8163    1.1317 H      0
   11.9854    3.8397   -0.4152 H      0
    9.9050    4.0884   -1.0536 H      0
   10.1565    5.1381    0.1229 H      0
   11.2556    1.4545   -0.9905 C      0
   12.0506    1.7437   -1.4849 H      0
   10.4507    1.7081   -1.4891 H      0
   11.2767    0.4805   -0.8793 H      0
   12.4266    1.5627    1.0406 C      0
   12.3431    0.6025    1.2186 H      0
   12.4339    2.0528    1.8888 H      0
   13.2620    1.7335    0.5571 H      0
  1  2  1
  1  3  1
  1  4  1
  1  5  1
  1 11  1
  2  3  1
  2  4  1
  2  6  1
  2 25  1
  3  7  1
  3  8  1
  3 11  1
  4  9  1
  4 10  1
  4 25  1
  7 27  1
  7 33  1
  7 37  1
  8 30  1
  8 41  1
  8 45  1
  9 49  1
  9 55  1
  9 59  1
 10 52  1
 10 63  1
 10 67  1
 11 12  1
 11 26  1
 12 13  1
 12 14  1
 14 15  1
 14 16  1
 16 17  1
 16 18  1
 18 19  1
 18 26  1
 19 20  1
 19 21  1
 21 22  1
 21 23  1
 23 24  1
 23 25  1
 25 26  1
 27 28  1
 27 29  1
 27 30  1
 30 31  1
 30 32  1
 33 34  1
 33 35  1
 33 36  1
 37 38  1
 37 39  1
 37 40  1
 41 42  1
 41 43  1
 41 44  1
 45 46  1
 45 47  1
 45 48  1
 49 50  1
 49 51  1
 49 52  1
 52 53  1
 52 54  1
 55 56  1
 55 57  1
 55 58  1
 59 60  1
 59 61  1
 59 62  1
 63 64  1
 63 65  1
 63 66  1
 67 68  1
 67 69  1
 67 70  1
M  END
>  <MOL_ID>
molbank-2024-M1832-s002

>  <DOI>
10.3390/M1832

$$$$

File : molbank-2024-M1832-s002-mod.mol

 83 78  0  0  0  0  0  0  0  0999 V2000
   10.2622    1.0497    3.8209 Cu     0
    7.7279    0.8977    2.6250 Cu     0
    8.7536   -0.6264    4.6736 Cu     0
    9.4202    1.7304    1.1980 Cu     0
   10.9649    3.0406    4.1362 Cl     0
    6.2894    1.9571    3.8202 Cl     0
    7.2256   -2.1891    4.4299 N      0
    8.0290   -0.3767    6.5541 N      0
   11.2395    2.0297    0.1897 N      0
    8.8846    3.6495    0.6396 N      0
   10.2057   -0.8621    3.3323 C      0
   11.1242   -1.7515    3.8747 C      0
   11.4408   -1.6081    4.7584 H      0
   11.5997   -2.8597    3.1484 C      0
   12.2230   -3.4516    3.5522 H      0
   11.1796   -3.0948    1.8821 C      0
   11.5133   -3.8453    1.4045 H      0
   10.2405   -2.2236    1.2629 C      0
    9.7571   -2.4426   -0.0489 C      0
   10.0850   -3.1824   -0.5457 H      0
    8.8370   -1.6233   -0.6134 C      0
    8.5123   -1.8048   -1.4872 H      0
    8.3627   -0.5068    0.0943 C      0
    7.7064    0.0480   -0.3105 H      0
    8.8210   -0.1851    1.3688 C      0
    9.7594   -1.0868    1.9810 C      0
    6.8130   -2.4010    5.8383 C      0
    7.4704   -2.9881    6.2900 H      0
    5.9326   -2.8521    5.8605 H      0
    6.7253   -1.0969    6.5680 C      0
    6.0332   -0.5291    6.1438 H      0
    6.4522   -1.2618    7.5051 H      0
    6.0623   -1.7794    3.6268 C      0
    5.6734   -0.9642    4.0065 H      0
    6.3468   -1.6066    2.7046 H      0
    5.3925   -2.4947    3.6328 H      0
    7.8019   -3.4101    3.8549 C      0
    8.5772   -3.6872    4.3866 H      0
    7.1299   -4.1232    3.8611 H      0
    8.0842   -3.2351    2.9329 H      0
    8.9696   -1.0070    7.5097 C      0
    9.1171   -1.9415    7.2544 H      0
    9.8234   -0.5254    7.4927 H      0
    8.5917   -0.9701    8.4126 H      0
    7.8210    1.0216    6.9521 C      0
    7.1999    1.4494    6.3267 H      0
    7.4470    1.0507    7.8567 H      0
    8.6786    1.4955    6.9368 H      0
   10.8574    3.1512   -0.7717 C      0
   11.6769    3.5619   -1.1444 H      0
   10.3310    2.7782   -1.5229 H      0
   10.0669    4.1734   -0.0803 C      0
    9.7634    4.8415   -0.7451 H      0
   10.6519    4.6405    0.5676 H      0
   12.3894    2.3239    0.9288 C      0
   12.5631    1.5985    1.5650 H      0
   12.2588    3.1627    1.4173 H      0
   13.1534    2.4147    0.3214 H      0
   11.4993    0.8401   -0.7496 C      0
   10.6924    0.6543   -1.2726 H      0
   11.7340    0.0502   -0.2185 H      0
   12.2388    1.0577   -1.3548 H      0
    7.7159    3.6005   -0.2514 C      0
    7.9120    3.0189   -1.0154 H      0
    6.9455    3.2463    0.2397 H      0
    7.5118    4.5037   -0.5723 H      0
    8.5651    4.5226    1.7692 C      0
    9.3344    4.5673    2.3748 H      0
    8.3572    5.4213    1.4385 H      0
    7.7908    4.1638    2.2504 H      0
   11.2974    3.5327    0.2281 C      0
   11.5854    3.8163    1.1317 H      0
   11.9854    3.8397   -0.4152 H      0
    9.9050    4.0884   -1.0536 H      0
   10.1565    5.1381    0.1229 H      0
   11.2556    1.4545   -0.9905 C      0
   12.0506    1.7437   -1.4849 H      0
   10.4507    1.7081   -1.4891 H      0
   11.2767    0.4805   -0.8793 H      0
   12.4266    1.5627    1.0406 C      0
   12.3431    0.6025    1.2186 H      0
   12.4339    2.0528    1.8888 H      0
   13.2620    1.7335    0.5571 H      0
  1  2  1
  1  3  1
  1  4  1
  1  5  1
  1 11  1
  2  3  1
  2  4  1
  2  6  1
  2 25  1
  3  7  1
  3  8  1
  3 11  1
  4  9  1
  4 10  1
  4 25  1
  7 27  1
  7 33  1
  7 37  1
  8 30  1
  8 41  1
  8 45  1
  9 49  1
  9 55  1
  9 59  1
 10 52  1
 10 63  1
 10 67  1
 11 12  1
 11 26  1
 12 13  1
 12 14  1
 14 15  1
 14 16  1
 16 17  1
 16 18  1
 18 19  1
 18 26  1
 19 20  1
 19 21  1
 21 22  1
 21 23  1
 23 24  1
 23 25  1
 25 26  1
 27 28  1
 27 29  1
 27 30  1
 30 31  1
 30 32  1
 33 34  1
 33 35  1
 33 36  1
 37 38  1
 37 39  1
 37 40  1
 41 42  1
 41 43  1
 41 44  1
 45 46  1
 45 47  1
 45 48  1
 49 50  1
 49 51  1
 49 52  1
 52 53  1
 52 54  1
 55 56  1
 55 57  1
 55 58  1
 59 60  1
 59 61  1
 59 62  1
 63 64  1
 63 65  1
 63 66  1
 67 68  1
 67 69  1
 67 70  1
M  END
>  <MOL_ID>
molbank-2024-M1832-s002-mod

>  <DOI>
10.3390/M1832

$$$$

File : molbank-2024-M1831-s002.mol

 43 46  0  0  0  0  0  0  0  0999 V2000
    0.0807    3.6044    2.6696 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1897    4.9394    1.0011 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9746    4.3565    2.0252 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    9.8712   11.2764 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0088    8.5457   11.6880 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8949    7.8026   10.9526 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6079    8.2168    7.1327 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3806    9.2573    5.4718 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0720    8.1753    3.5242 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1842   14.0029    2.9147 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0590   10.4649    4.8556 C   0  0  3  0  0  0  0  0  0  0  0  0
   -1.4119   11.5821    3.1868 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.7262    9.1744    6.8279 C   0  0  3  0  0  0  0  0  0  0  0  0
   -1.0250   10.4063    3.8761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4325    9.5754    3.6618 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5612    5.8713    3.1261 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.9745    8.0818    8.4191 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5795    7.3877    8.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8427   12.8300    3.5422 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.6917    4.6973    2.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4344    8.0728    4.6846 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.5353   11.7119    5.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2111   11.7458    5.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1296    7.0737    2.7595 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5831    7.1242    1.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5803    9.9168    9.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2415   10.4996    9.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9845    8.7711   10.8266 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1402   12.8628    4.5700 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5265   13.6925    4.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1710   10.0434    7.7770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4687   10.6995    7.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4998    8.9212    9.4154 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.1178    5.7815    4.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5224    4.9660    4.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3754   11.5527    2.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7827   10.7349    1.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7027   12.7305    1.5237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3464   12.7457    0.8252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0689   13.9212    1.9409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2965   14.7231    1.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1896    6.9135    5.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6490    6.8974    5.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0
  2 20  1  0
  3 20  1  0
  4 28  1  0
  5 28  1  0
  6 28  1  0
  7 13  1  0
  7 17  1  0
  8 11  1  0
  8 13  1  0
  8 21  1  0
  9 21  1  0
  9 24  1  0
 10 19  1  0
 10 40  1  0
 11 14  1  0
 11 22  1  0
 12 14  1  0
 12 19  1  0
 12 36  1  0
 13 31  1  0
 14 15  1  0
 16 20  1  0
 16 24  1  0
 16 34  1  0
 17 18  1  0
 17 33  1  0
 19 29  1  0
 21 42  1  0
 22 23  1  0
 22 29  1  0
 24 25  1  0
 26 27  1  0
 26 31  1  0
 26 33  1  0
 28 33  1  0
 29 30  1  0
 31 32  1  0
 34 35  1  0
 34 42  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 42 43  1  0
M  END
>  <MOL_ID>
molbank-2024-M1831-s002

>  <DOI>
10.3390/M1831

$$$$

File : molbank-2024-M1831-s002-mod.mol

 43 46  0  0  0  0  0  0  0  0999 V2000
    2.0757    0.7942   -4.9316 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4916    0.0209   -6.3848 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8866    2.2645   -6.2136 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7296    8.0436   -2.1462 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9925    9.3321   -4.0143 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8264    8.5718   -2.8838 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1118    5.4446   -5.3906 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7833    4.1000   -3.4320 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7784    2.2494   -2.2842 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6506    5.7303   -3.5611 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3596    4.2706   -3.7513 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9659    4.0982   -2.8578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6177    4.2984   -4.6246 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4839    3.9192   -2.5238 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2153    4.5774   -1.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2302    1.1602   -4.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1028    6.6658   -4.5755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6940    7.4898   -5.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2260    5.5536   -3.2533 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8286    1.0578   -5.5081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0333    2.7847   -2.8274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976    5.7235   -4.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6972    5.9722   -5.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2467    2.1348   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1733    1.7653   -2.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1093    5.8364   -3.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1422    6.0555   -3.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5199    8.2651   -3.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856    5.9038   -4.4826 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5714    6.9396   -4.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0625    4.5667   -4.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6849    4.7003   -5.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5322    7.0048   -4.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5424    1.6729   -5.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9083    0.9599   -5.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8143    3.7488   -1.6324 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5206    4.3801   -0.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2909    3.9880   -1.9608 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5944    3.3278   -2.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4854    5.4448   -2.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5329    5.6132   -2.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5782    1.8296   -3.8917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7770    0.8574   -3.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0
  2 20  1  0
  3 20  1  0
  4 28  1  0
  5 28  1  0
  6 28  1  0
  7 13  1  0
  7 17  1  0
  8 11  1  0
  8 13  1  0
  8 21  1  0
  9 21  1  0
  9 24  1  0
 10 19  1  0
 10 40  1  0
 11 14  1  0
 11 22  1  0
 12 14  1  0
 12 19  1  0
 12 36  1  0
 13 31  1  0
 14 15  1  0
 16 20  1  0
 16 24  1  0
 16 34  1  0
 17 18  1  0
 17 33  1  0
 19 29  1  0
 21 42  1  0
 22 23  1  0
 22 29  1  0
 24 25  1  0
 26 27  1  0
 26 31  1  0
 26 33  1  0
 28 33  1  0
 29 30  1  0
 31 32  1  0
 34 35  1  0
 34 42  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 42 43  1  0
M  END
>  <MOL_ID>
molbank-2024-M1831-s002-mod

>  <DOI>
10.3390/M1831

$$$$

File : molbank-2024-M1830-s002.mol

 23 25  0  0  0  0  0  0  0  0999 V2000
    0.3373    0.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3373   -0.3897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0128   -0.7798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6883   -0.3897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6883    0.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0128    0.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3638    0.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0393    0.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0393   -0.3897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3638   -0.7798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7148   -0.7798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3638    1.5602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3381   -0.7798    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0137   -0.3897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6892   -0.7798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3647   -0.3897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3647    0.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0402    0.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7157    0.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7157   -0.3897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0402   -0.7798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6892   -1.5598    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0137    0.3902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  5  1  0
  8  7  2  0
  9  8  1  0
 10  9  1  0
  4 10  1  0
  9 11  2  0
  7 12  1  0
  2 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 15 22  1  0
 14 23  2  0
M  END
>  <MOL_ID>
molbank-2024-M1830-s002

>  <DOI>
10.3390/M1830

$$$$

File : molbank-2024-M1830-s002-mod.mol

 23 25  0  0  0  0  0  0  0  0999 V2000
    2.3855    0.0169   -0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3791    1.4114   -0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1811    2.1099    0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0193    1.4172    0.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0057    0.0096    0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2120   -0.6795   -0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2798   -0.7121    0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4281    0.0132    0.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3678    1.4220    0.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1967    2.0777    0.0702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4050    2.0601    0.1040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3161   -2.2186    0.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5871    2.1094   -0.0200 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6816    3.2783   -0.6841 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0108    3.9809   -0.7877 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2209    4.4522   -2.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2449    3.9200   -2.9644 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4374    4.3520   -4.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6058    5.3163   -4.8014 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5818    5.8486   -4.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    5.4127   -2.7433 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0298    5.3982    0.3267 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6968    3.7648   -1.1984 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  5  1  0
  8  7  2  0
  9  8  1  0
 10  9  1  0
  4 10  1  0
  9 11  2  0
  7 12  1  0
  2 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 15 22  1  0
 14 23  2  0
M  END
>  <MOL_ID>
molbank-2024-M1830-s002-mod

>  <DOI>
10.3390/M1830

$$$$

File : molbank-2024-M1829-s002.mol

 31 31  0  0  0  0  0  0  0  0  1 V2000
   24.0663   -5.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0663   -6.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9144   -4.5188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9144   -7.1788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7626   -5.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7626   -6.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0617   -4.5508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0296   -3.4291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.4558   -5.0796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.6896   -4.3425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0196   -5.1597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6871   -7.0185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6871   -8.4767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2770   -9.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1167  -10.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7226  -11.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6746  -12.4347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2805  -12.9154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3125  -14.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0306  -14.8864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0786  -16.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8288  -16.9695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0691  -18.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9154  -19.3250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5113  -18.8443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7456  -19.8538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7937  -21.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6239  -21.6966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9124  -22.8984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7907  -23.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2714  -25.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2024-M1829-s002

>  <DOI>
10.3390/M1829

$$$$

File : molbank-2024-M1829-s002-mod.mol

 31 31  0  0  0  0  0  0  0  0  1 V2000
    1.1878    1.7922    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0126    1.0758    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1632    3.1898    0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2136    1.7489    0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0421    3.8551    0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2335    3.1389    0.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4765    1.0754   -0.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4959   -0.1394   -0.0235 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6325    1.7678   -0.0237 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8627    0.9966   -0.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0609    1.9480   -0.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4193    3.7984    0.0457 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6051    3.0010    0.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8332    3.9134    0.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1028    3.0596    0.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3309    3.9721    0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6005    3.1183    0.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8285    4.0307    0.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0982    3.1769    0.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3262    4.0893    0.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5958    3.2356    0.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8239    4.1480    0.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0744    3.3071    0.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.2849    3.8996    0.1885 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9916    2.0971    0.1664 O   0  0  0  0  0  0  0  0  0  0  0  0
  -18.5005    3.0821    0.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.7286    3.9945    0.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.9982    3.1407    0.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.2263    4.0531    0.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
  -23.4959    3.1994    0.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
  -24.7239    4.1118    0.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2024-M1829-s002-mod

>  <DOI>
10.3390/M1829

$$$$

File : molbank-2024-M1828-s002.mol

 31 31  0  0  0  0  0  0  0  0999 V2000
   -2.7963    6.7061    3.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7706    6.5840    2.8886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1208    4.9324    2.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3359    4.1619    1.7981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9144    5.2354    2.3698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0386    2.5626    1.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2379    1.9331    0.8281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2850    0.2647    0.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7702   -0.4401   -0.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7190   -2.2524   -1.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7742   -2.9573   -1.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7230   -4.7697   -2.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7432   -5.4626   -2.4327 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0507   -7.0439   -3.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5352   -7.5530   -3.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8193   -7.8358   -3.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9747   -4.6707   -2.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8867   -5.9180   -1.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0203   -4.4309   -3.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6106   -1.8090   -1.8485 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4770   -3.2962   -0.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1173   -3.4007   -0.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0162   -1.9136   -2.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6065    0.7081   -0.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4729   -0.7789    0.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1213   -0.8835    0.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9877    0.6036   -0.9408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3987    1.7010    0.5819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5352    4.3772    1.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8580    7.5707    3.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0385    7.8358    3.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  1  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 13 17  1  0
 12 18  1  0
 12 19  1  0
 11 20  1  0
 11 21  1  0
 10 22  1  0
 10 23  1  0
  9 24  1  0
  9 25  1  0
  8 26  1  0
  8 27  1  0
  6 28  2  0
  3 29  1  0
  2 30  1  0
  1 31  1  0
M  END
>  <MOL_ID>
molbank-2024-M1828-s002

>  <DOI>
10.3390/M1828

$$$$

File : molbank-2024-M1828-s002-mod.mol

 31 31  0  0  0  0  0  0  0  0999 V2000
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2875   -0.4218   -0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0949    0.7257   -0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2506    1.8000   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0161    1.3349    0.0094 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6503    3.2091    0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7105    4.1767    0.0173 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1794    5.5509    0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0211    6.4993    0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4729    7.9474    0.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7276    8.8958    0.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2336   10.3438    0.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4161   11.2779    0.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5175   12.1898    1.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7537   12.2721    1.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3649   12.8592    1.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1799   11.1956   -0.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3787   10.5172    0.9432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3612   10.5264   -0.8366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3400    8.7224   -0.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3225    8.7132    0.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0852    8.1208    0.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0677    8.1299   -0.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6335    6.3259   -0.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6160    6.3168    0.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7917    5.7244    0.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7742    5.7335   -0.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8295    3.5067   -0.0070 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1745    0.7544   -0.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6290   -1.4464   -0.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8673   -0.6448    0.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  1  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 13 17  1  0
 12 18  1  0
 12 19  1  0
 11 20  1  0
 11 21  1  0
 10 22  1  0
 10 23  1  0
  9 24  1  0
  9 25  1  0
  8 26  1  0
  8 27  1  0
  6 28  2  0
  3 29  1  0
  2 30  1  0
  1 31  1  0
M  END
>  <MOL_ID>
molbank-2024-M1828-s002-mod

>  <DOI>
10.3390/M1828

$$$$

File : molbank-2024-M1827-s002.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 36 1 0 0
M  V30 BEGIN ATOM
M  V30 1 Au -0.075132 0.066664 0.000000 0
M  V30 2 C -4.238235 -2.563707 0.000000 0
M  V30 3 C -3.548957 -3.017048 0.000000 0
M  V30 4 N -2.811710 -2.646785 0.000000 0
M  V30 5 C -2.763745 -1.823181 0.000000 0
M  V30 6 N -3.453025 -1.369839 0.000000 0
M  V30 7 C -4.190270 -1.740102 0.000000 0
M  V30 8 O -4.879550 -1.286760 0.000000 0
M  V30 9 S -2.026500 -1.452919 0.000000 0
M  V30 10 C -3.548957 -3.842048 0.000000 0
M  V30 11 C -2.347112 2.888454 0.000000 0
M  V30 12 C -3.066650 3.292050 0.000000 0
M  V30 13 N -3.775944 2.870709 0.000000 0
M  V30 14 C -3.765699 2.045772 0.000000 0
M  V30 15 N -3.046161 1.642176 0.000000 0
M  V30 16 C -2.336867 2.063517 0.000000 0
M  V30 17 O -1.617328 1.659922 0.000000 0
M  V30 18 S -4.646867 1.555681 0.000000 0
M  V30 19 C -3.066650 4.117050 0.000000 0
M  V30 20 C 2.533642 -2.838708 0.000000 0
M  V30 21 C 3.222921 -3.292050 0.000000 0
M  V30 22 N 3.960167 -2.921787 0.000000 0
M  V30 23 C 4.008132 -2.098182 0.000000 0
M  V30 24 N 3.318853 -1.644840 0.000000 0
M  V30 25 C 2.581608 -2.015103 0.000000 0
M  V30 26 O 1.892328 -1.561761 0.000000 0
M  V30 27 S 4.745377 -1.727920 0.000000 0
M  V30 28 C 3.222921 -4.117050 0.000000 0
M  V30 29 C 4.149766 2.716577 0.000000 0
M  V30 30 C 3.430228 3.120173 0.000000 0
M  V30 31 N 2.720934 2.698832 0.000000 0
M  V30 32 C 2.731180 1.873895 0.000000 0
M  V30 33 N 3.450718 1.470300 0.000000 0
M  V30 34 C 4.160011 1.891640 0.000000 0
M  V30 35 O 4.879550 1.488045 0.000000 0
M  V30 36 S 2.021886 1.452555 0.000000 0
M  V30 37 C 3.430228 3.945173 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 2 3
M  V30 2 1 3 4
M  V30 3 1 4 5
M  V30 4 1 5 6
M  V30 5 1 6 7
M  V30 6 1 7 2
M  V30 7 2 7 8
M  V30 8 2 5 9
M  V30 9 1 3 10
M  V30 10 2 11 12
M  V30 11 1 12 13
M  V30 12 1 13 14
M  V30 13 1 14 15
M  V30 14 1 15 16
M  V30 15 1 16 11
M  V30 16 2 16 17
M  V30 17 2 14 18
M  V30 18 1 12 19
M  V30 19 2 20 21
M  V30 20 1 21 22
M  V30 21 1 22 23
M  V30 22 1 23 24
M  V30 23 1 24 25
M  V30 24 1 25 20
M  V30 25 2 25 26
M  V30 26 2 23 27
M  V30 27 1 21 28
M  V30 28 2 29 30
M  V30 29 1 30 31
M  V30 30 1 31 32
M  V30 31 1 32 33
M  V30 32 1 33 34
M  V30 33 1 34 29
M  V30 34 2 34 35
M  V30 35 2 32 36
M  V30 36 1 30 37
M  V30 END BOND
M  V30 BEGIN SGROUP
M  V30 1 GEN 1 ATOMS=(37 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 -
M  V30 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37) CONNECT=HT -
M  V30 BRKXYZ=(9 5.853126 4.449478 0 5.853126 -4.763026 0 0 0 0) BRKXYZ=(9 -
M  V30 -5.765629 -4.763026 0 -5.765629 4.449478 0 0 0 0)
M  V30 END SGROUP
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2024-M1827-s002

>  <DOI>
10.3390/M1827

$$$$

File : molbank-2024-M1827-s002-mod.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 36 1 0 0
M  V30 BEGIN ATOM
M  V30 1 Au -0.075132 0.066664 0.000000 0
M  V30 2 C -4.238235 -2.563707 0.000000 0
M  V30 3 C -3.548957 -3.017048 0.000000 0
M  V30 4 N -2.811710 -2.646785 0.000000 0
M  V30 5 C -2.763745 -1.823181 0.000000 0
M  V30 6 N -3.453025 -1.369839 0.000000 0
M  V30 7 C -4.190270 -1.740102 0.000000 0
M  V30 8 O -4.879550 -1.286760 0.000000 0
M  V30 9 S -2.026500 -1.452919 0.000000 0
M  V30 10 C -3.548957 -3.842048 0.000000 0
M  V30 11 C -2.347112 2.888454 0.000000 0
M  V30 12 C -3.066650 3.292050 0.000000 0
M  V30 13 N -3.775944 2.870709 0.000000 0
M  V30 14 C -3.765699 2.045772 0.000000 0
M  V30 15 N -3.046161 1.642176 0.000000 0
M  V30 16 C -2.336867 2.063517 0.000000 0
M  V30 17 O -1.617328 1.659922 0.000000 0
M  V30 18 S -4.646867 1.555681 0.000000 0
M  V30 19 C -3.066650 4.117050 0.000000 0
M  V30 20 C 2.533642 -2.838708 0.000000 0
M  V30 21 C 3.222921 -3.292050 0.000000 0
M  V30 22 N 3.960167 -2.921787 0.000000 0
M  V30 23 C 4.008132 -2.098182 0.000000 0
M  V30 24 N 3.318853 -1.644840 0.000000 0
M  V30 25 C 2.581608 -2.015103 0.000000 0
M  V30 26 O 1.892328 -1.561761 0.000000 0
M  V30 27 S 4.745377 -1.727920 0.000000 0
M  V30 28 C 3.222921 -4.117050 0.000000 0
M  V30 29 C 4.149766 2.716577 0.000000 0
M  V30 30 C 3.430228 3.120173 0.000000 0
M  V30 31 N 2.720934 2.698832 0.000000 0
M  V30 32 C 2.731180 1.873895 0.000000 0
M  V30 33 N 3.450718 1.470300 0.000000 0
M  V30 34 C 4.160011 1.891640 0.000000 0
M  V30 35 O 4.879550 1.488045 0.000000 0
M  V30 36 S 2.021886 1.452555 0.000000 0
M  V30 37 C 3.430228 3.945173 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 2 3
M  V30 2 1 3 4
M  V30 3 1 4 5
M  V30 4 1 5 6
M  V30 5 1 6 7
M  V30 6 1 7 2
M  V30 7 2 7 8
M  V30 8 2 5 9
M  V30 9 1 3 10
M  V30 10 2 11 12
M  V30 11 1 12 13
M  V30 12 1 13 14
M  V30 13 1 14 15
M  V30 14 1 15 16
M  V30 15 1 16 11
M  V30 16 2 16 17
M  V30 17 2 14 18
M  V30 18 1 12 19
M  V30 19 2 20 21
M  V30 20 1 21 22
M  V30 21 1 22 23
M  V30 22 1 23 24
M  V30 23 1 24 25
M  V30 24 1 25 20
M  V30 25 2 25 26
M  V30 26 2 23 27
M  V30 27 1 21 28
M  V30 28 2 29 30
M  V30 29 1 30 31
M  V30 30 1 31 32
M  V30 31 1 32 33
M  V30 32 1 33 34
M  V30 33 1 34 29
M  V30 34 2 34 35
M  V30 35 2 32 36
M  V30 36 1 30 37
M  V30 END BOND
M  V30 BEGIN SGROUP
M  V30 1 GEN 1 ATOMS=(37 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 -
M  V30 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37) CONNECT=HT -
M  V30 BRKXYZ=(9 5.853126 4.449478 0 5.853126 -4.763026 0 0 0 0) BRKXYZ=(9 -
M  V30 -5.765629 -4.763026 0 -5.765629 4.449478 0 0 0 0)
M  V30 END SGROUP
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2024-M1827-s002-mod

>  <DOI>
10.3390/M1827

$$$$

File : molbank-2024-M1826-s002.mol

 34 36  0  0  1  0  0  0  0  0999 V2000
   -2.5006    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  9 11  1  6
  8 12  1  6
 11 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 11  1  0
  1 18  1  0
  3 19  1  0
 16 20  1  0
 15 21  1  0
 14 22  1  0
 12 23  1  0
 23 24  1  0
 23 25  2  0
 24 26  1  0
 24 27  1  1
 26 28  1  0
 26 29  1  0
 18 30  1  0
 19 31  1  0
 20 32  1  0
 21 33  1  0
 22 34  1  0
M  END
>  <MOL_ID>
molbank-2024-M1826-s002

>  <DOI>
10.3390/M1826

$$$$

File : molbank-2024-M1826-s002-mod.mol

 34 36  0  0  1  0  0  0  0  0999 V2000
    4.2842    4.4369    3.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9225    3.3492    4.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4510    2.1941    3.4231 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3386    2.1212    2.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6963    3.2075    1.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1712    4.3656    1.8666 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8248    0.8458    1.4207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3672    1.1168   -0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4684    1.9090   -0.7308 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5925    3.1822   -0.0937 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0972    2.0986   -2.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1389    1.8910    0.0013 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5709    1.2175   -3.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    1.3888   -4.4667 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4146    2.4477   -4.8436 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9401    3.3310   -3.8813 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2794    3.1498   -2.5490 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7492    5.5708    3.8325 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0965    1.1282    4.1879 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1400    4.3688   -4.2451 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0794    2.6189   -6.1514 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6993    0.5219   -5.4047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0143    1.2041    0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3295    1.9397    0.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6456    2.3996    1.4435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3945    1.0455   -0.4546 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5364    3.3309    1.9367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9808    3.1465    1.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8391    5.5732    5.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2367    1.2698    5.6030 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6894    5.2368   -3.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8924    1.9671   -6.6076 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5347   -0.5426   -4.9454 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  9 11  1  0
  8 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 11  1  0
  1 18  1  0
  3 19  1  0
 16 20  1  0
 15 21  1  0
 14 22  1  0
 12 23  1  0
 23 24  1  0
 23 25  2  0
 24 26  1  0
 24 27  1  0
 26 28  1  0
 26 29  1  0
 18 30  1  0
 19 31  1  0
 20 32  1  0
 21 33  1  0
 22 34  1  0
M  END
>  <MOL_ID>
molbank-2024-M1826-s002-mod

>  <DOI>
10.3390/M1826

$$$$

File : molbank-2024-M1825-s002.mol

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.4414    0.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0286    0.7115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2064    0.7115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2028   -0.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2100   -0.7146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0322   -0.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1534    0.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1534   -0.4105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4378    1.4245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2600    1.4266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0250    2.1354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6692    2.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6157    1.4224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6139    0.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0250   -0.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4360   -0.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2582   -0.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6692   -1.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2582   -2.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4360   -2.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0250   -1.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  1  7  1  6
  1  8  1  1
  2  9  1  1
  9 10  1  0
  9 11  2  0
 10 12  1  0
  2 13  1  6
  4 14  1  4
  4 15  1  4
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
M  END
>  <MOL_ID>
molbank-2024-M1825-s002

>  <DOI>
10.3390/M1825

$$$$

File : molbank-2024-M1825-s002-mod.mol

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.3554    3.0251   -2.6206 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3417    1.4940   -2.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1063    1.0053   -2.4895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7527    1.5927   -1.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6724    3.0203   -1.2861 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6992    3.5256   -1.4516 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8018    3.5232   -2.6480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6697    3.4847   -3.7870 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9706    0.9571   -3.8467 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2432    1.2629   -4.1446 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3294    0.2514   -4.5888 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7835    0.7107   -5.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9041    1.1438   -1.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2201    1.1652   -1.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0127    1.0858    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7181    1.5718    1.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7194    0.8079    1.8177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3662    1.2536    2.9553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0119    2.4632    3.5227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0102    3.2269    2.9532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3599    2.7788    1.8186 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  1  7  1  0
  1  8  1  0
  2  9  1  0
  9 10  1  0
  9 11  2  0
 10 12  1  0
  2 13  1  0
  4 14  1  0
  4 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
M  END
>  <MOL_ID>
molbank-2024-M1825-s002-mod

>  <DOI>
10.3390/M1825

$$$$

File : molbank-2024-M1823-s002.mol

 26 29  0  0  0  0  0  0  0  0999 V2000
    4.6686   -5.6843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6686   -6.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1085   -6.4463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5484   -6.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5484   -5.6843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1085   -5.4306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9330   -5.4391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4791   -5.7524    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4946   -6.2600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9825   -6.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2679   -5.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9567   -5.5806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7759   -5.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8388   -4.7854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2029   -4.4312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9785   -3.9754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4758   -4.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3893   -4.5487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1216   -3.6840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6650   -5.0584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1289   -5.2652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4686   -4.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2146   -4.4478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7179   -4.5533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4213   -3.9835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2287   -6.4463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  8  1  0
 11 13  1  0
  7 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 14  1  0
 17 19  1  0
  7 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 20  1  0
 23 25  1  0
  2 26  1  0
M  END
>  <MOL_ID>
molbank-2024-M1823-s002

>  <DOI>
10.3390/M1823

$$$$

File : molbank-2024-M1823-s002-mod.mol

 26 29  0  0  0  0  0  0  0  0999 V2000
   -1.3377   -3.8198    2.3727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5782   -4.3593    2.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3603   -3.7661    1.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9024   -2.6425    0.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6670   -2.1081    0.7310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8835   -2.6995    1.7050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1707   -0.8820    0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0111   -1.2276   -0.7848 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7535   -2.4114   -0.6850 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7312   -2.3551   -1.5527 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6429   -1.1356   -2.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5772   -0.4617   -1.7408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5705   -0.6569   -3.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8177    0.1509    0.9861 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1871    0.1677    2.3373 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6835    1.2438    2.8853 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0138    1.9504    1.9001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0843    1.2571    0.7422 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7446    3.2541    2.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2231   -0.3773   -0.8765 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6103   -0.9390   -2.1000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5796   -0.2126   -2.5947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8341    0.8387   -1.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9867    0.7142   -0.6604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8686    1.9197   -1.8879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0380   -5.4960    2.7259 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  8  1  0
 11 13  1  0
  7 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 14  1  0
 17 19  1  0
  7 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 20  1  0
 23 25  1  0
  2 26  1  0
M  END
>  <MOL_ID>
molbank-2024-M1823-s002-mod

>  <DOI>
10.3390/M1823

$$$$

File : molbank-2024-M1822-s002.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 28 1 0 0
M  V30 BEGIN ATOM
M  V30 1 C -2.857885 0.618318 0.000000 0
M  V30 2 C -2.857885 -0.206682 0.000000 0
M  V30 3 C -2.143414 -0.619183 0.000000 0
M  V30 4 C -1.428943 -0.206682 0.000000 0
M  V30 5 C -1.428943 0.618318 0.000000 0
M  V30 6 C -2.143414 1.030818 0.000000 0
M  V30 7 C -0.714471 -0.619183 0.000000 0
M  V30 8 C -0.000000 -0.206682 0.000000 0
M  V30 9 C -0.000000 0.618318 0.000000 0
M  V30 10 C -0.714471 1.030818 0.000000 0
M  V30 11 C 0.714471 -0.619183 0.000000 0
M  V30 12 C 1.428943 -0.206682 0.000000 0
M  V30 13 C 1.428943 0.618318 0.000000 0
M  V30 14 C 0.714471 1.030818 0.000000 0
M  V30 15 C 2.143413 -0.619183 0.000000 0
M  V30 16 C 2.857885 -0.206682 0.000000 0
M  V30 17 C 2.857885 0.618318 0.000000 0
M  V30 18 C 2.143413 1.030818 0.000000 0
M  V30 19 O 0.714471 1.855818 0.000000 0
M  V30 20 O 0.714471 -1.444183 0.000000 0
M  V30 21 C 3.572356 1.030818 0.000000 0
M  V30 22 O -0.714471 1.855818 0.000000 0
M  V30 23 C -3.572356 -0.619183 0.000000 0
M  V30 24 O -2.143414 -1.444183 0.000000 0
M  V30 25 C -1.430441 -1.855818 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 24 25
M  V30 2 1 3 24
M  V30 3 2 1 2
M  V30 4 1 2 3
M  V30 5 2 3 4
M  V30 6 1 4 5
M  V30 7 2 5 6
M  V30 8 1 6 1
M  V30 9 1 4 7
M  V30 10 2 7 8
M  V30 11 1 8 9
M  V30 12 2 9 10
M  V30 13 1 10 5
M  V30 14 1 8 11
M  V30 15 1 11 12
M  V30 16 2 12 13
M  V30 17 1 13 14
M  V30 18 1 14 9
M  V30 19 1 12 15
M  V30 20 2 15 16
M  V30 21 1 16 17
M  V30 22 2 17 18
M  V30 23 1 18 13
M  V30 24 2 14 19
M  V30 25 2 11 20
M  V30 26 1 17 21
M  V30 27 1 10 22
M  V30 28 1 2 23
M  V30 END BOND
M  V30 BEGIN SGROUP
M  V30 1 SUP 1 ATOMS=(2 24 25) XBONDS=(1 2) LABEL=OCH3 CSTATE=(4 2 0.000000 -
M  V30 0.825000 0)
M  V30 END SGROUP
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2024-M1822-s002

>  <DOI>
10.3390/M1822

$$$$

File : molbank-2024-M1822-s002-mod.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 28 1 0 0
M  V30 BEGIN ATOM
M  V30 1 C -2.857885 0.618318 0.000000 0
M  V30 2 C -2.857885 -0.206682 0.000000 0
M  V30 3 C -2.143414 -0.619183 0.000000 0
M  V30 4 C -1.428943 -0.206682 0.000000 0
M  V30 5 C -1.428943 0.618318 0.000000 0
M  V30 6 C -2.143414 1.030818 0.000000 0
M  V30 7 C -0.714471 -0.619183 0.000000 0
M  V30 8 C -0.000000 -0.206682 0.000000 0
M  V30 9 C -0.000000 0.618318 0.000000 0
M  V30 10 C -0.714471 1.030818 0.000000 0
M  V30 11 C 0.714471 -0.619183 0.000000 0
M  V30 12 C 1.428943 -0.206682 0.000000 0
M  V30 13 C 1.428943 0.618318 0.000000 0
M  V30 14 C 0.714471 1.030818 0.000000 0
M  V30 15 C 2.143413 -0.619183 0.000000 0
M  V30 16 C 2.857885 -0.206682 0.000000 0
M  V30 17 C 2.857885 0.618318 0.000000 0
M  V30 18 C 2.143413 1.030818 0.000000 0
M  V30 19 O 0.714471 1.855818 0.000000 0
M  V30 20 O 0.714471 -1.444183 0.000000 0
M  V30 21 C 3.572356 1.030818 0.000000 0
M  V30 22 O -0.714471 1.855818 0.000000 0
M  V30 23 C -3.572356 -0.619183 0.000000 0
M  V30 24 O -2.143414 -1.444183 0.000000 0
M  V30 25 C -1.430441 -1.855818 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 24 25
M  V30 2 1 3 24
M  V30 3 2 1 2
M  V30 4 1 2 3
M  V30 5 2 3 4
M  V30 6 1 4 5
M  V30 7 2 5 6
M  V30 8 1 6 1
M  V30 9 1 4 7
M  V30 10 2 7 8
M  V30 11 1 8 9
M  V30 12 2 9 10
M  V30 13 1 10 5
M  V30 14 1 8 11
M  V30 15 1 11 12
M  V30 16 2 12 13
M  V30 17 1 13 14
M  V30 18 1 14 9
M  V30 19 1 12 15
M  V30 20 2 15 16
M  V30 21 1 16 17
M  V30 22 2 17 18
M  V30 23 1 18 13
M  V30 24 2 14 19
M  V30 25 2 11 20
M  V30 26 1 17 21
M  V30 27 1 10 22
M  V30 28 1 2 23
M  V30 END BOND
M  V30 BEGIN SGROUP
M  V30 1 SUP 1 ATOMS=(2 24 25) XBONDS=(1 2) LABEL=OCH3 CSTATE=(4 2 0.000000 -
M  V30 0.825000 0)
M  V30 END SGROUP
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2024-M1822-s002-mod

>  <DOI>
10.3390/M1822

$$$$

File : molbank-2024-M1821-s006.mol

 90104  0  0  0  0  0  0  0  0999 V2000
    1.6063   -0.5107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1072    0.4665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8305    0.0593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7309   -0.8103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3947   -0.7239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8084    0.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8884    0.7388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4408    1.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1118    1.2915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1581   -0.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1637   -1.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8055   -1.6796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4802   -1.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4802   -0.4099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0064   -1.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2770   -1.2997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2712   -0.4762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6063   -1.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3947    0.1803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4277    1.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7998    0.7733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8740    0.0047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8439    0.1803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5967   -0.0588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2779    0.0593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3370    0.3699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3488    1.3716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6964    1.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0177    1.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0177    0.4048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4277    0.4768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7309    0.0967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3103    3.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9606    2.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7567    2.7452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8342    3.5576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5436    3.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7475    3.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6700    2.9628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5326    2.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6101    3.5909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4061    3.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3195    3.9956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0127    3.8882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6376    2.6235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4338    2.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5113    3.6231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2207    4.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4246    3.8407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3471    3.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2096    2.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2872    3.6564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0832    3.8435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0034    4.0611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7986   -2.3778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5536   -2.8055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6008   -3.6131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3804   -3.8119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6253   -3.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5781   -2.5765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3112   -2.5589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3584   -3.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1134   -3.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1378   -3.5652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0038   -2.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7588   -3.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8060   -3.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5855   -4.0611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8305   -3.6334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7833   -2.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5164   -2.8081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5636   -3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3186   -4.0434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3430   -3.8144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2123    1.4877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7998    2.2022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2123    2.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3009    1.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8884    2.1678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3009    2.8822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8072   -1.4384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1434   -1.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5937   -2.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7309   -2.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5937   -3.0602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1184   -3.4713    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.8304   -3.8824    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    0.7309   -3.0642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4429   -3.4753    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.1549   -3.8864    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
 86 87  2  0
 85 86  2  0
 83 85  1  0
 89 90  2  0
 88 89  2  0
 84 88  1  0
  2  3  1  0
 10 11  2  0
  6 10  1  0
  6 14  2  0
  7 22  1  0
 15 18  2  0
 15 16  1  0
 16 17  2  0
 17 22  1  0
 13 14  1  0
 12 13  2  0
 11 12  1  0
  2 19  1  0
  2  9  2  0
  8  9  1  0
 12 55  1  0
 15 65  1  0
  1 18  1  0
  4 32  1  0
  5 19  1  0
 20 31  1  0
 20 28  2  0
  6 21  1  0
  1 22  2  0
 14 23  1  0
 30 23  1  0
  3 10  1  0
 31 24  1  0
 17 24  1  0
  1 25  1  0
 26 25  1  0
 19 26  2  0
 26 27  1  0
  8 27  2  0
 29 28  1  0
 29 30  2  0
 32 30  1  0
 31 32  2  0
 34 35  1  0
 34 39  1  0
 34 40  1  0
 35 36  1  0
 36 37  1  0
 36 42  1  0
 37 38  1  0
 38 39  1  0
 38 43  1  0
 40 41  1  0
 41 42  1  0
 41 43  1  0
 45 46  1  0
 45 50  1  0
 45 51  1  0
 46 47  1  0
 47 48  1  0
 47 53  1  0
 48 49  1  0
 49 50  1  0
 49 54  1  0
 51 52  1  0
 52 53  1  0
 52 54  1  0
 45  8  1  0
 34 28  1  0
 55 56  1  0
 55 60  1  0
 55 61  1  0
 56 57  1  0
 57 58  1  0
 57 63  1  0
 58 59  1  0
 59 60  1  0
 59 64  1  0
 61 62  1  0
 62 63  1  0
 62 64  1  0
 65 66  1  0
 65 70  1  0
 65 71  1  0
 66 67  1  0
 67 68  1  0
 67 73  1  0
 68 69  1  0
 69 70  1  0
 69 74  1  0
 71 72  1  0
 72 73  1  0
 72 74  1  0
 21 75  1  0
 75 76  1  0
 76 77  1  0
  7 78  1  0
 78 79  1  0
 79 80  1  0
  5 81  1  0
  4 82  1  0
 81 83  1  0
 82 84  1  0
M  CHG  4  86   1  87  -1  89   1  90  -1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  85  86  87
M  SBL   1  1   3
M  SMT   1 N3
M  SBV   1   3    0.0000    0.8250
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  3  88  89  90
M  SBL   2  1   6
M  SMT   2 N3
M  SBV   2   6    0.0000    0.8250
M  END
>  <MOL_ID>
molbank-2024-M1821-s006

>  <DOI>
10.3390/M1821

$$$$

File : molbank-2024-M1821-s006-mod.mol

 90104  0  0  0  0  0  0  0  0999 V2000
    2.3465    2.8020   11.9457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2226    5.0331   13.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7666    6.2790   12.4451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7510    3.6111    9.4366 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9548    5.4755   12.2445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6748    6.0039    9.9506 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2009    1.8264   11.5829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5918    3.0828   14.4412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0694    4.2366   13.8487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3951    5.8910   11.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6918    5.4142   11.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2559    5.0112    9.9065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5265    5.0877    8.7346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2339    5.5792    8.7514 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9276    2.8517   10.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0002    2.2570    9.3058 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7440    1.9395    9.7855 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6000    3.1277   11.4540 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1114    4.6832   12.9574 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7224    2.1026    6.4874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4180    6.5215    9.9636 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4232    2.1907   11.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4444    5.6608    7.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7265    1.3194    8.8621 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0277    3.1108   13.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5864    3.5171   13.5407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2674    2.7221   14.2840 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3916    3.0305    5.5171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3111    4.1672    5.8588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6980    4.3909    7.1751 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3430    2.3148    7.7970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3791    3.4541    8.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2079   14.8440   22.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8042    2.7999    4.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1836    1.4962    3.5800 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6025    1.2621    2.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1273    1.1666    2.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7479    2.4704    2.5511 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3290    2.7044    4.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3189    3.9651    3.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7378    3.7310    1.7684 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1172    2.4273    1.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2626    3.6355    1.6864 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2079   19.8440   27.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5170    2.2145   15.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9322    2.7943   15.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8714    1.9128   16.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3854    1.8679   17.4844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9703    1.2881   17.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0310    2.1695   16.7045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5272    0.7981   14.6759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4664   -0.0834   15.5015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8816    0.4964   15.4557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9804   -0.1283   16.9516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6698    4.4903    9.8796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1543    4.4048    8.4308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5898    3.8760    8.4035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4975    4.8240    9.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0130    4.9096   10.6385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5776    5.4383   10.6658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7130    3.0991   10.5148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1485    2.5703   10.4874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6330    2.4848    9.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0562    3.5183   11.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2990    3.1944    9.6175 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1508    3.7636   10.7538 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5429    4.1115   10.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4182    5.1522    9.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5664    4.5830    7.9719 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1743    4.2351    8.5029 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9640    1.9323    9.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3561    2.2801    8.5335 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2079    2.8493    9.6699 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2313    3.3209    7.4190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2981    7.9377    9.8153 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1791    8.3326    9.8675 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3103    9.8440    9.6687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0564    0.4260   11.7043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4644    0.2128   12.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7140   -1.2839   12.4602 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4078    4.9736   10.9856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6098    2.6124    9.9907 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2089    6.0582   10.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7585    2.8454   11.4956 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3280    6.4834   11.1069 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3854    6.3200   10.7627 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.4429    6.1566   10.4184 N   0  5  0  0  0  0  0  0  0  0  0  0
   -2.7530    3.8950   11.7313 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6861    3.6644   12.3139 N   0  3  0  0  0  0  0  0  0  0  0  0
   -4.6192    3.4339   12.8966 N   0  5  0  0  0  0  0  0  0  0  0  0
 86 87  2  0
 85 86  2  0
 83 85  1  0
 89 90  2  0
 88 89  2  0
 84 88  1  0
  2  3  1  0
 10 11  2  0
  6 10  1  0
  6 14  2  0
  7 22  1  0
 15 18  2  0
 15 16  1  0
 16 17  2  0
 17 22  1  0
 13 14  1  0
 12 13  2  0
 11 12  1  0
  2 19  1  0
  2  9  2  0
  8  9  1  0
 12 55  1  0
 15 65  1  0
  1 18  1  0
  4 32  1  0
  5 19  1  0
 20 31  1  0
 20 28  2  0
  6 21  1  0
  1 22  2  0
 14 23  1  0
 30 23  1  0
  3 10  1  0
 31 24  1  0
 17 24  1  0
  1 25  1  0
 26 25  1  0
 19 26  2  0
 26 27  1  0
  8 27  2  0
 29 28  1  0
 29 30  2  0
 32 30  1  0
 31 32  2  0
 34 35  1  0
 34 39  1  0
 34 40  1  0
 35 36  1  0
 36 37  1  0
 36 42  1  0
 37 38  1  0
 38 39  1  0
 38 43  1  0
 40 41  1  0
 41 42  1  0
 41 43  1  0
 45 46  1  0
 45 50  1  0
 45 51  1  0
 46 47  1  0
 47 48  1  0
 47 53  1  0
 48 49  1  0
 49 50  1  0
 49 54  1  0
 51 52  1  0
 52 53  1  0
 52 54  1  0
 45  8  1  0
 34 28  1  0
 55 56  1  0
 55 60  1  0
 55 61  1  0
 56 57  1  0
 57 58  1  0
 57 63  1  0
 58 59  1  0
 59 60  1  0
 59 64  1  0
 61 62  1  0
 62 63  1  0
 62 64  1  0
 65 66  1  0
 65 70  1  0
 65 71  1  0
 66 67  1  0
 67 68  1  0
 67 73  1  0
 68 69  1  0
 69 70  1  0
 69 74  1  0
 71 72  1  0
 72 73  1  0
 72 74  1  0
 21 75  1  0
 75 76  1  0
 76 77  1  0
  7 78  1  0
 78 79  1  0
 79 80  1  0
  5 81  1  0
  4 82  1  0
 81 83  1  0
 82 84  1  0
M  CHG  4  86   1  87  -1  89   1  90  -1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  85  86  87
M  SBL   1  1   3
M  SMT   1 N3
M  SBV   1   3    0.0000    0.8250
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  3  88  89  90
M  SBL   2  1   6
M  SMT   2 N3
M  SBV   2   6    0.0000    0.8250
M  END
>  <MOL_ID>
molbank-2024-M1821-s006-mod

>  <DOI>
10.3390/M1821

$$$$

File : molbank-2024-M1821-s005.mol

 82 98  0  0  0  0  0  0  0  0999 V2000
   -0.0353   -0.7048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1744   -0.6190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7366    0.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6868   -0.5703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2212    1.8599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8887    1.4416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8901    0.6019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1598    0.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3393    1.3470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0916    1.7936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6839    1.4503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5026    0.6019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0028    1.8931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6127    1.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5172    0.7111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6727    0.3230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3051    1.4425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1763    0.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6727    1.4230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5689   -0.6405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8292    0.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1920    0.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7557   -0.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6318   -0.1334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4418    1.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4403    0.6173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0704    1.8599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4357    0.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7921    1.4230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7921    0.5298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6687    0.6390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0353    0.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2209    2.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9231    2.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0806    3.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7208    3.9243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0186    3.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8611    3.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0361    2.6278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1935    3.4031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8958    3.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8338    3.9274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0704    2.6596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7257    2.8468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8032    3.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5126    4.0639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2835    3.8768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3610    3.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4985    2.8801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4209    3.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3751    3.8796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7115    4.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2047    2.5074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4620    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5172    3.6056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7844    3.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5270    3.7093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4719    2.9014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7353    2.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7904    3.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0478    3.7293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0575    3.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1471    2.7980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4782    3.1633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6053    3.9622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8865    4.3235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5556    3.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4284    3.1594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6620    2.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7891    3.6693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1202    4.0345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0705    4.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9814   -1.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7679   -2.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0993   -1.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8858   -2.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3512   -2.7352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1384   -3.5294    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.9256   -4.3235    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    2.4692   -2.6650    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2634   -2.4522    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.0575   -2.2394    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
 78 79  2  0
 77 78  2  0
 74 77  1  0
 81 82  2  0
 80 81  2  0
 76 80  1  0
  7 24  1  0
  8  9  2  0
  3  8  1  0
 43 27  1  0
  3 12  2  0
  4 21  1  0
 17 13  2  0
 13 14  1  0
 14 15  2  0
 15 21  1  0
 11 12  1  0
 10 11  2  0
  9 10  1  0
 18  7  1  0
  6  7  2  0
  5  6  1  0
 10 53  1  0
 63 13  1  0
 22 17  1  0
  1 32  1  0
  2 18  1  0
 31 19  1  0
 19 27  2  0
 22 21  2  0
 15 16  1  0
 31 23  1  0
 22 23  1  0
  3 20  1  0
 28 12  1  0
  8 24  1  0
 25 26  1  0
  5 25  2  0
 29 27  1  0
 18 26  2  0
 28 30  1  0
 30 32  1  0
 29 30  2  0
 26 16  1  0
 31 32  2  0
 33 34  1  0
 33 38  1  0
 33 39  1  0
 34 35  1  0
 35 36  1  0
 35 41  1  0
 36 37  1  0
 37 38  1  0
 37 42  1  0
 39 40  1  0
 40 41  1  0
 40 42  1  0
 43 44  1  0
 43 48  1  0
 43 49  1  0
 44 45  1  0
 45 46  1  0
 45 51  1  0
 46 47  1  0
 47 48  1  0
 47 52  1  0
 49 50  1  0
 50 51  1  0
 50 52  1  0
 33  5  1  0
 53 54  1  0
 53 58  1  0
 53 59  1  0
 54 55  1  0
 55 56  1  0
 55 61  1  0
 56 57  1  0
 57 58  1  0
 57 62  1  0
 59 60  1  0
 60 61  1  0
 60 62  1  0
 63 64  1  0
 63 68  1  0
 63 69  1  0
 64 65  1  0
 65 66  1  0
 65 71  1  0
 66 67  1  0
 67 68  1  0
 67 72  1  0
 69 70  1  0
 70 71  1  0
 70 72  1  0
 20 73  1  0
 73 74  1  0
  4 75  1  0
 75 76  1  0
M  CHG  4  78   1  79  -1  81   1  82  -1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  77  78  79
M  SBL   1  1   3
M  SMT   1 ^N3
M  SBV   1   3    0.5834    0.5834
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  3  80  81  82
M  SBL   2  1   6
M  SMT   2 N3
M  SBV   2   6   -0.5834    0.5834
M  END
>  <MOL_ID>
molbank-2024-M1821-s005

>  <DOI>
10.3390/M1821

$$$$

File : molbank-2024-M1821-s005-mod.mol

 82 98  0  0  0  0  0  0  0  0999 V2000
   -2.3685    2.1156    7.7374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0628    5.8452    4.4967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2003    2.2644    3.9602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1827    5.6083    7.1670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9986    4.6309    4.2644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0896    4.2178    3.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7663    4.6056    3.3948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2242    2.7842    2.6786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7066    2.0327    1.6315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1660    0.7843    1.8641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1328    0.2730    3.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6473    1.0101    4.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2594    4.3747    9.6252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5166    5.2470    8.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4922    5.6538    7.7499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7905    6.5971    6.6120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9776    3.9051    9.8327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3545    5.4258    4.4368 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201    2.7379    7.8513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7117    2.9492    5.0154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2012    5.1919    7.9647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9465    4.3078    9.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5574    3.7823    9.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7756    4.1492    2.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5818    5.4227    5.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2564    5.8041    5.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6560    1.8835    6.8588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6041    0.4614    5.5985 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7427    1.1353    6.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6057    1.2395    6.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1314    2.8429    8.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0423    2.0741    7.4416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4445    4.2198    4.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5580    2.9827    3.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0259    2.5653    3.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8378    3.7102    2.5459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7243    4.9473    3.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2563    5.3647    3.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9870    3.8946    5.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4549    3.4772    5.4412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5685    2.2401    4.5481 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2668    4.6221    4.8322 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1284    1.7619    6.5605 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9151    2.6896    7.4886 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4097    2.5662    7.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6695    2.9608    5.7306 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8829    2.0331    4.8024 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3882    2.1565    5.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5766    0.3163    6.7847 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0712    0.1930    6.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8579    1.1206    7.4101 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3310    0.5875    5.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6086   -0.0224    0.7192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3677   -1.3464    0.6110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8019   -2.1652   -0.5510 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6813   -2.4466   -0.3021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4404   -1.1226   -0.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8746   -0.3038    0.9681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7669    0.7641   -0.5835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2011   -0.0547   -1.7456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9602   -1.3787   -1.8538 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2821   -0.3360   -1.4967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3785    3.9356   10.5342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6853    4.5956   10.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8213    4.1499   11.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5033    4.5653   12.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1965    3.9053   12.8948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0604    4.3510   11.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5258    2.4143   10.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6618    1.9686   11.3865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9686    2.6286   10.9421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3438    2.3840   12.8242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8650    2.3946    5.6512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3166    3.3185    6.7841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4784    6.7831    7.5743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6240    7.0942    6.5600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5944    3.9400    6.4275 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5127    3.7285    7.0402 N   0  3  0  0  0  0  0  0  0  0  0  0
   -7.4309    3.5170    7.6530 N   0  5  0  0  0  0  0  0  0  0  0  0
    0.0188    7.4329    5.2695 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2066    8.4404    4.8079 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.3944    9.4479    4.3462 N   0  5  0  0  0  0  0  0  0  0  0  0
 78 79  2  0
 77 78  2  0
 74 77  1  0
 81 82  2  0
 80 81  2  0
 76 80  1  0
  7 24  1  0
  8  9  2  0
  3  8  1  0
 43 27  1  0
  3 12  2  0
  4 21  1  0
 17 13  2  0
 13 14  1  0
 14 15  2  0
 15 21  1  0
 11 12  1  0
 10 11  2  0
  9 10  1  0
 18  7  1  0
  6  7  2  0
  5  6  1  0
 10 53  1  0
 63 13  1  0
 22 17  1  0
  1 32  1  0
  2 18  1  0
 31 19  1  0
 19 27  2  0
 22 21  2  0
 15 16  1  0
 31 23  1  0
 22 23  1  0
  3 20  1  0
 28 12  1  0
  8 24  1  0
 25 26  1  0
  5 25  2  0
 29 27  1  0
 18 26  2  0
 28 30  1  0
 30 32  1  0
 29 30  2  0
 26 16  1  0
 31 32  2  0
 33 34  1  0
 33 38  1  0
 33 39  1  0
 34 35  1  0
 35 36  1  0
 35 41  1  0
 36 37  1  0
 37 38  1  0
 37 42  1  0
 39 40  1  0
 40 41  1  0
 40 42  1  0
 43 44  1  0
 43 48  1  0
 43 49  1  0
 44 45  1  0
 45 46  1  0
 45 51  1  0
 46 47  1  0
 47 48  1  0
 47 52  1  0
 49 50  1  0
 50 51  1  0
 50 52  1  0
 33  5  1  0
 53 54  1  0
 53 58  1  0
 53 59  1  0
 54 55  1  0
 55 56  1  0
 55 61  1  0
 56 57  1  0
 57 58  1  0
 57 62  1  0
 59 60  1  0
 60 61  1  0
 60 62  1  0
 63 64  1  0
 63 68  1  0
 63 69  1  0
 64 65  1  0
 65 66  1  0
 65 71  1  0
 66 67  1  0
 67 68  1  0
 67 72  1  0
 69 70  1  0
 70 71  1  0
 70 72  1  0
 20 73  1  0
 73 74  1  0
  4 75  1  0
 75 76  1  0
M  CHG  4  78   1  79  -1  81   1  82  -1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  77  78  79
M  SBL   1  1   3
M  SMT   1 ^N3
M  SBV   1   3    0.5834    0.5834
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  3  80  81  82
M  SBL   2  1   6
M  SMT   2 N3
M  SBV   2   6   -0.5834    0.5834
M  END
>  <MOL_ID>
molbank-2024-M1821-s005-mod

>  <DOI>
10.3390/M1821

$$$$

File : molbank-2024-M1821-s004.mol

 78 94  0  0  0  0  0  0  0  0999 V2000
    0.4333   -1.4990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7057   -1.4132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2679   -0.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1555   -1.3644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7525    1.0657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4200    0.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4215   -0.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6912   -0.3132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8706    0.5528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6229    0.9994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2153    0.6562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0339   -0.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4715    1.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0814    0.7303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9858   -0.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1413   -0.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7738    0.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7076   -0.4946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1413    0.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1002   -1.4346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2979   -0.6350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6607   -0.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2243   -0.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1632   -0.9276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0268    0.6629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0283   -0.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3982    1.0657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9670   -0.6935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3234    0.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3234   -0.2644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1374   -0.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4333   -0.5804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7523    1.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4544    1.8305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6119    2.6057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2521    3.1301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5499    3.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3924    2.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5674    1.8336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7249    2.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4271    2.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3651    3.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3982    1.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1944    2.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2719    2.8650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9812    3.2697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1852    3.0826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1076    2.2702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0298    2.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0478    2.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8438    3.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2428    3.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7360    1.7133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9934    2.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0485    2.8114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3157    3.2053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0583    2.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0032    2.1072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2666    1.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3217    2.6451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5791    2.9352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5889    3.0389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6158    2.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9468    2.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0740    3.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3552    3.5294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0242    3.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8970    2.3652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1307    2.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2578    2.8752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5889    3.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5392    3.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5127   -2.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2992   -2.9460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5680   -2.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3545   -2.8758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8825   -3.5294    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.9379   -3.4592    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  7 24  1  0
  8  9  2  0
  3  8  1  0
 43 27  1  0
  3 12  2  0
  4 21  1  0
 17 13  2  0
 13 14  1  0
 14 15  2  0
 15 21  1  0
 11 12  1  0
 10 11  2  0
  9 10  1  0
 18  7  1  0
  6  7  2  0
  5  6  1  0
 10 53  1  0
 63 13  1  0
 22 17  1  0
  1 32  1  0
  2 18  1  0
 31 19  1  0
 19 27  2  0
 22 21  2  0
 15 16  1  0
 31 23  1  0
 22 23  1  0
  3 20  1  0
 28 12  1  0
  8 24  1  0
 25 26  1  0
  5 25  2  0
 29 27  1  0
 18 26  2  0
 28 30  1  0
 30 32  1  0
 29 30  2  0
 26 16  1  0
 31 32  2  0
 33 34  1  0
 33 38  1  0
 33 39  1  0
 34 35  1  0
 35 36  1  0
 35 41  1  0
 36 37  1  0
 37 38  1  0
 37 42  1  0
 39 40  1  0
 40 41  1  0
 40 42  1  0
 43 44  1  0
 43 48  1  0
 43 49  1  0
 44 45  1  0
 45 46  1  0
 45 51  1  0
 46 47  1  0
 47 48  1  0
 47 52  1  0
 49 50  1  0
 50 51  1  0
 50 52  1  0
 33  5  1  0
 53 54  1  0
 53 58  1  0
 53 59  1  0
 54 55  1  0
 55 56  1  0
 55 61  1  0
 56 57  1  0
 57 58  1  0
 57 62  1  0
 59 60  1  0
 60 61  1  0
 60 62  1  0
 63 64  1  0
 63 68  1  0
 63 69  1  0
 64 65  1  0
 65 66  1  0
 65 71  1  0
 66 67  1  0
 67 68  1  0
 67 72  1  0
 69 70  1  0
 70 71  1  0
 70 72  1  0
 20 73  1  0
 73 74  1  0
  4 75  1  0
 75 76  1  0
 74 77  1  0
 76 78  1  0
M  END
>  <MOL_ID>
molbank-2024-M1821-s004

>  <DOI>
10.3390/M1821

$$$$

File : molbank-2024-M1821-s004-mod.mol

 78 94  0  0  0  0  0  0  0  0999 V2000
   -1.5776    5.1848    8.0597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1591    8.2986    6.3235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9189    5.2248    4.9813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8028    8.7347    7.9595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2740    5.1709    7.9855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0942    5.2341    6.6166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3701    6.2702    6.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9467    5.5742    4.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8642    5.2207    2.7856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7669    4.5355    2.3062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7345    4.1981    3.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8064    4.5443    4.4948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8531    6.2318   11.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0334    6.7745   10.7678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0235    7.6059    9.6641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3200    8.1818    9.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6594    6.5183   10.6075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8360    7.2578    6.8758 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3676    7.8088    6.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9520    5.5293    6.3052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8228    7.9036    9.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6407    7.3511    9.5032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3288    7.6518    8.8297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1667    6.3328    4.5731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7202    6.1383    8.8025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9856    7.1716    8.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4093    7.3327    5.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6726    4.1969    5.4254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2369    6.1559    4.8221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9232    5.4527    5.7948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3104    7.1046    7.4267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9407    5.9142    7.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0756    4.0460    8.5883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5719    3.1203    7.4758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3857    1.9783    8.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5842    2.5545    8.8444 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0879    3.4802    9.9569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2741    4.6222    9.3449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1946    3.2535    9.5561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0084    2.1115   10.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5047    1.1858    9.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2069    2.6877   10.9247 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1647    8.0955    4.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7824    9.3508    4.7105 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5491   10.1251    3.6365 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5891   10.5288    2.5157 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9714    9.2735    1.8963 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2047    8.4993    2.9704 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2738    7.2107    3.5186 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0406    7.9850    2.4445 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6582    9.2403    3.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0805    8.3887    1.3237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6905    4.1572    0.8491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5862    2.6360    0.7220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5086    2.2520   -0.7570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2762    2.9023   -1.3888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3806    4.4234   -1.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4581    4.8075    0.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9497    4.6440    0.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8721    4.2599   -1.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7678    2.7388   -1.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6397    4.9102   -1.9817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8685    5.3269   12.4452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3047    5.1751   12.9506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3204    4.2562   14.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4524    4.8626   15.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0163    5.0144   14.7729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0006    5.9332   13.5496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3161    3.9535   12.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3318    3.0346   13.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7679    2.8828   13.7872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4638    3.6410   14.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5848    6.8601    6.6742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8953    7.0827    8.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5048   10.1100    8.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6425   10.9047    6.9079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6284    6.0543    9.2524 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.5244   10.9099    6.3391 Br  0  0  0  0  0  0  0  0  0  0  0  0
  7 24  1  0
  8  9  2  0
  3  8  1  0
 43 27  1  0
  3 12  2  0
  4 21  1  0
 17 13  2  0
 13 14  1  0
 14 15  2  0
 15 21  1  0
 11 12  1  0
 10 11  2  0
  9 10  1  0
 18  7  1  0
  6  7  2  0
  5  6  1  0
 10 53  1  0
 63 13  1  0
 22 17  1  0
  1 32  1  0
  2 18  1  0
 31 19  1  0
 19 27  2  0
 22 21  2  0
 15 16  1  0
 31 23  1  0
 22 23  1  0
  3 20  1  0
 28 12  1  0
  8 24  1  0
 25 26  1  0
  5 25  2  0
 29 27  1  0
 18 26  2  0
 28 30  1  0
 30 32  1  0
 29 30  2  0
 26 16  1  0
 31 32  2  0
 33 34  1  0
 33 38  1  0
 33 39  1  0
 34 35  1  0
 35 36  1  0
 35 41  1  0
 36 37  1  0
 37 38  1  0
 37 42  1  0
 39 40  1  0
 40 41  1  0
 40 42  1  0
 43 44  1  0
 43 48  1  0
 43 49  1  0
 44 45  1  0
 45 46  1  0
 45 51  1  0
 46 47  1  0
 47 48  1  0
 47 52  1  0
 49 50  1  0
 50 51  1  0
 50 52  1  0
 33  5  1  0
 53 54  1  0
 53 58  1  0
 53 59  1  0
 54 55  1  0
 55 56  1  0
 55 61  1  0
 56 57  1  0
 57 58  1  0
 57 62  1  0
 59 60  1  0
 60 61  1  0
 60 62  1  0
 63 64  1  0
 63 68  1  0
 63 69  1  0
 64 65  1  0
 65 66  1  0
 65 71  1  0
 66 67  1  0
 67 68  1  0
 67 72  1  0
 69 70  1  0
 70 71  1  0
 70 72  1  0
 20 73  1  0
 73 74  1  0
  4 75  1  0
 75 76  1  0
 74 77  1  0
 76 78  1  0
M  END
>  <MOL_ID>
molbank-2024-M1821-s004-mod

>  <DOI>
10.3390/M1821

$$$$

File : molbank-2024-M1821-s003.mol

 86100  0  0  0  0  0  0  0  0999 V2000
    1.6063   -0.5107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1072    0.4665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8305    0.0593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7309   -0.8103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3947   -0.7239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8084    0.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8884    0.7388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4408    1.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1118    1.2915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1581   -0.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1637   -1.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8055   -1.6796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4802   -1.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4802   -0.4099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0064   -1.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2770   -1.2997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2712   -0.4762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6063   -1.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3947    0.1803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4277    1.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7998    0.7733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8740    0.0047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8439    0.1803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5967   -0.0588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2779    0.0593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3370    0.3699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3488    1.3716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6964    1.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0177    1.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0177    0.4048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4277    0.4768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7309    0.0967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3103    3.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9606    2.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7567    2.7452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8342    3.5576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5436    3.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7475    3.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6700    2.9628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5326    2.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6101    3.5909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4061    3.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3195    3.9956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0127    3.8882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6376    2.6235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4338    2.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5113    3.6231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2207    4.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4246    3.8407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3471    3.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2096    2.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2872    3.6564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0832    3.8435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0034    4.0611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7986   -2.3778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5536   -2.8055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6008   -3.6131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3804   -3.8119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6253   -3.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5781   -2.5765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3112   -2.5589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3584   -3.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1134   -3.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1378   -3.5652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0038   -2.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7588   -3.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8060   -3.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5855   -4.0611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8305   -3.6334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7833   -2.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5164   -2.8081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5636   -3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3186   -4.0434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3430   -3.8144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2123    1.4877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7998    2.2022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2123    2.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3009    1.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8884    2.1678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3009    2.8822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8072   -1.4384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8072   -2.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8072   -3.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1434   -1.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1434   -2.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1434   -3.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
 10 11  2  0
  6 10  1  0
  6 14  2  0
  7 22  1  0
 15 18  2  0
 15 16  1  0
 16 17  2  0
 17 22  1  0
 13 14  1  0
 12 13  2  0
 11 12  1  0
  2 19  1  0
  2  9  2  0
  8  9  1  0
 12 55  1  0
 15 65  1  0
  1 18  1  0
  4 32  1  0
  5 19  1  0
 20 31  1  0
 20 28  2  0
  6 21  1  0
  1 22  2  0
 14 23  1  0
 30 23  1  0
  3 10  1  0
 31 24  1  0
 17 24  1  0
  1 25  1  0
 26 25  1  0
 19 26  2  0
 26 27  1  0
  8 27  2  0
 29 28  1  0
 29 30  2  0
 32 30  1  0
 31 32  2  0
 34 35  1  0
 34 39  1  0
 34 40  1  0
 35 36  1  0
 36 37  1  0
 36 42  1  0
 37 38  1  0
 38 39  1  0
 38 43  1  0
 40 41  1  0
 41 42  1  0
 41 43  1  0
 45 46  1  0
 45 50  1  0
 45 51  1  0
 46 47  1  0
 47 48  1  0
 47 53  1  0
 48 49  1  0
 49 50  1  0
 49 54  1  0
 51 52  1  0
 52 53  1  0
 52 54  1  0
 45  8  1  0
 34 28  1  0
 55 56  1  0
 55 60  1  0
 55 61  1  0
 56 57  1  0
 57 58  1  0
 57 63  1  0
 58 59  1  0
 59 60  1  0
 59 64  1  0
 61 62  1  0
 62 63  1  0
 62 64  1  0
 65 66  1  0
 65 70  1  0
 65 71  1  0
 66 67  1  0
 67 68  1  0
 67 73  1  0
 68 69  1  0
 69 70  1  0
 69 74  1  0
 71 72  1  0
 72 73  1  0
 72 74  1  0
 21 75  1  0
 75 76  1  0
 76 77  1  0
  7 78  1  0
 78 79  1  0
 79 80  1  0
  5 81  1  0
 81 82  1  0
 82 83  3  0
  4 84  1  0
 84 85  1  0
 85 86  3  0
M  END
>  <MOL_ID>
molbank-2024-M1821-s003

>  <DOI>
10.3390/M1821

$$$$

File : molbank-2024-M1821-s003-mod.mol

 86100  0  0  0  0  0  0  0  0999 V2000
    0.1218    0.6504   -2.7172 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6488    3.5422   -0.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7742    3.2665    1.4226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6789   -1.8294    0.1463 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4067    1.2189   -0.4998 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5320    0.9903    2.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9220   -0.7244   -1.9879 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5612    5.1107   -1.8607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7093    4.8446   -0.5123 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8536    2.2705    1.6884 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1769    2.6295    1.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1815    1.7204    1.7973 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8643    0.4477    2.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5408    0.0806    2.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1340   -0.0416   -2.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6741   -1.1879   -1.6864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3167   -1.4171   -1.5765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2370    0.8767   -2.8223 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4529    2.5014   -0.9470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6426   -2.5188    1.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2303    0.6294    2.2678 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5860   -0.4990   -2.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2051   -1.3061    2.8752 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1864   -2.6632   -0.8938 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1003    1.6457   -3.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3100    2.7701   -2.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3557    4.0753   -2.7523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4468   -2.2558    2.8052 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7953   -1.8546    3.2593 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8466   -1.7175    2.3724 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4034   -2.3779    0.5698 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6505   -1.9738    1.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4747   14.3997   11.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5900   -2.4063    3.7756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1632   -1.8888    5.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3237   -2.0416    6.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7099   -3.5181    6.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1367   -4.0356    4.8689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9761   -3.8828    3.8837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7912   -1.6001    3.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9518   -1.7529    4.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5250   -1.2354    5.6379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3379   -3.2295    4.3709 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4747   19.3997   16.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6235    6.5317   -2.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4318    6.5490   -3.8766 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4950    7.9916   -4.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8569    8.5952   -4.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0486    8.5779   -2.5154 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9854    7.1353   -2.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5164    7.3535   -1.6955 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5796    8.7962   -2.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3879    8.8135   -3.7190 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9415    9.3997   -1.8522 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6244    2.1169    1.6189 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7040    3.5995    1.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1689    4.0021    1.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7937    3.1642   -0.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7141    1.6815    0.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2491    1.2789    0.5016 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3850    1.8746    2.9242 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8499    2.2772    2.7431 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9295    3.7598    2.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4747    1.4392    1.6257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6157    0.2078   -2.4247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3801   -0.9507   -1.7808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8843   -0.6975   -1.8993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2688   -0.5913   -3.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5044    0.5671   -4.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0001    0.3140   -3.9018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9711    1.5131   -1.7101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4753    1.7662   -1.8286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2397    0.6078   -1.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8598    1.8724   -3.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5014    1.2527    3.3272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9707    0.8445    3.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7736    1.6102    4.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6277   -1.0173   -3.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1167   -1.1875   -2.8876 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9011   -1.2794   -4.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1151    0.6760   -0.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2512   -0.4605    0.7067 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3598   -1.3669    1.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7943   -2.7087    0.3043 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9765   -2.1239   -0.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9194   -1.6576   -0.8706 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
 10 11  2  0
  6 10  1  0
  6 14  2  0
  7 22  1  0
 15 18  2  0
 15 16  1  0
 16 17  2  0
 17 22  1  0
 13 14  1  0
 12 13  2  0
 11 12  1  0
  2 19  1  0
  2  9  2  0
  8  9  1  0
 12 55  1  0
 15 65  1  0
  1 18  1  0
  4 32  1  0
  5 19  1  0
 20 31  1  0
 20 28  2  0
  6 21  1  0
  1 22  2  0
 14 23  1  0
 30 23  1  0
  3 10  1  0
 31 24  1  0
 17 24  1  0
  1 25  1  0
 26 25  1  0
 19 26  2  0
 26 27  1  0
  8 27  2  0
 29 28  1  0
 29 30  2  0
 32 30  1  0
 31 32  2  0
 34 35  1  0
 34 39  1  0
 34 40  1  0
 35 36  1  0
 36 37  1  0
 36 42  1  0
 37 38  1  0
 38 39  1  0
 38 43  1  0
 40 41  1  0
 41 42  1  0
 41 43  1  0
 45 46  1  0
 45 50  1  0
 45 51  1  0
 46 47  1  0
 47 48  1  0
 47 53  1  0
 48 49  1  0
 49 50  1  0
 49 54  1  0
 51 52  1  0
 52 53  1  0
 52 54  1  0
 45  8  1  0
 34 28  1  0
 55 56  1  0
 55 60  1  0
 55 61  1  0
 56 57  1  0
 57 58  1  0
 57 63  1  0
 58 59  1  0
 59 60  1  0
 59 64  1  0
 61 62  1  0
 62 63  1  0
 62 64  1  0
 65 66  1  0
 65 70  1  0
 65 71  1  0
 66 67  1  0
 67 68  1  0
 67 73  1  0
 68 69  1  0
 69 70  1  0
 69 74  1  0
 71 72  1  0
 72 73  1  0
 72 74  1  0
 21 75  1  0
 75 76  1  0
 76 77  1  0
  7 78  1  0
 78 79  1  0
 79 80  1  0
  5 81  1  0
 81 82  1  0
 82 83  3  0
  4 84  1  0
 84 85  1  0
 85 86  3  0
M  END
>  <MOL_ID>
molbank-2024-M1821-s003-mod

>  <DOI>
10.3390/M1821

$$$$

File : molbank-2024-M1821-s002.mol

 78 94  0  0  0  0  0  0  0  0999 V2000
    0.4333   -1.3922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7057   -1.3064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2679   -0.5809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1555   -1.2577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7525    1.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4200    0.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4215   -0.0855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6912   -0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8706    0.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6229    1.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2153    0.7629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0339   -0.0855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4715    1.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0814    0.8370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9858    0.0237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1413   -0.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7738    0.7551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7076   -0.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1413    0.7356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1002   -1.3279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2979   -0.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6607   -0.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2243   -0.8871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1632   -0.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0268    0.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0283   -0.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3982    1.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9670   -0.5867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3234    0.7356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3234   -0.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1374   -0.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4333   -0.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7523    1.8134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4544    1.9372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6119    2.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2521    3.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5499    3.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3924    2.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5674    1.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7249    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4271    2.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3651    3.2399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3982    1.9722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1944    2.1593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2719    2.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9812    3.3765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1852    3.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1076    2.3769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0298    2.1926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0478    3.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8438    3.1922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2428    3.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7360    1.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9934    2.1102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0485    2.9181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3157    3.3121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0583    3.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0032    2.2140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2666    1.9439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3217    2.7518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5791    3.0419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5889    3.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6158    2.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9468    2.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0740    3.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3552    3.6361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0242    3.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8970    2.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1307    2.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2578    2.9819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5889    3.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5392    3.3432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5127   -2.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2992   -2.8392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0856   -3.6361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5680   -1.9721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3545   -2.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1410   -3.5659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7 24  1  0
  8  9  2  0
  3  8  1  0
 43 27  1  0
  3 12  2  0
  4 21  1  0
 17 13  2  0
 13 14  1  0
 14 15  2  0
 15 21  1  0
 11 12  1  0
 10 11  2  0
  9 10  1  0
 18  7  1  0
  6  7  2  0
  5  6  1  0
 10 53  1  0
 63 13  1  0
 22 17  1  0
  1 32  1  0
  2 18  1  0
 31 19  1  0
 19 27  2  0
 22 21  2  0
 15 16  1  0
 31 23  1  0
 22 23  1  0
  3 20  1  0
 28 12  1  0
  8 24  1  0
 25 26  1  0
  5 25  2  0
 29 27  1  0
 18 26  2  0
 28 30  1  0
 30 32  1  0
 29 30  2  0
 26 16  1  0
 31 32  2  0
 33 34  1  0
 33 38  1  0
 33 39  1  0
 34 35  1  0
 35 36  1  0
 35 41  1  0
 36 37  1  0
 37 38  1  0
 37 42  1  0
 39 40  1  0
 40 41  1  0
 40 42  1  0
 43 44  1  0
 43 48  1  0
 43 49  1  0
 44 45  1  0
 45 46  1  0
 45 51  1  0
 46 47  1  0
 47 48  1  0
 47 52  1  0
 49 50  1  0
 50 51  1  0
 50 52  1  0
 33  5  1  0
 53 54  1  0
 53 58  1  0
 53 59  1  0
 54 55  1  0
 55 56  1  0
 55 61  1  0
 56 57  1  0
 57 58  1  0
 57 62  1  0
 59 60  1  0
 60 61  1  0
 60 62  1  0
 63 64  1  0
 63 68  1  0
 63 69  1  0
 64 65  1  0
 65 66  1  0
 65 71  1  0
 66 67  1  0
 67 68  1  0
 67 72  1  0
 69 70  1  0
 70 71  1  0
 70 72  1  0
 20 73  1  0
 73 74  1  0
 74 75  3  0
  4 76  1  0
 76 77  1  0
 77 78  3  0
M  END
>  <MOL_ID>
molbank-2024-M1821-s002

>  <DOI>
10.3390/M1821

$$$$

File : molbank-2024-M1821-s002-mod.mol

 78 94  0  0  0  0  0  0  0  0999 V2000
   -2.2503    3.5327    8.2138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3792    7.3719    5.3424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8465    3.9314    4.4920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9729    7.2226    7.8183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9516    5.3414    5.6944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1844    5.1951    4.5540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9764    5.8589    4.4395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1976    4.5292    3.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6561    4.0438    2.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7725    2.9842    2.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4141    2.3971    3.3244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9463    2.8704    4.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2197    5.1591   10.5979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8417    6.0093    9.7037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0939    6.6944    8.7640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7874    7.6125    7.7900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8491    4.9879   10.5511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5455    6.6856    5.4702 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0818    4.9547    7.8173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3638    4.3459    5.6779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7170    6.5321    8.7221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0950    5.6681    9.6122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6042    5.4682    9.5727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1406    5.6967    3.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5101    6.1425    6.7303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2994    6.7999    6.6272 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5048    4.2898    6.6836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5424    2.2473    5.8165 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6603    3.4010    6.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6068    3.1751    6.5475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1847    4.7270    8.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0215    3.8177    7.7077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2736    4.6264    5.8077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5245    3.8135    4.5360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8665    3.0878    4.6511 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9874    4.1137    4.8301 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7365    4.9265    6.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3945    5.6523    5.9867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2438    3.6877    7.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5858    2.9619    7.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8367    2.1490    5.8589 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7067    3.9878    7.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8910    4.5295    6.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6139    5.5491    7.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0209    5.7924    6.4750 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9242    6.3319    5.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2013    5.3123    4.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7943    5.0689    4.7137 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6717    3.2137    6.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0787    3.4570    5.5891 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8016    4.4766    6.4715 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9821    3.9965    4.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1943    2.4677    0.8331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5770    0.9971    0.6548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9900    0.4727   -0.6572 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5340    0.6023   -0.6218 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9168    2.0729   -0.4436 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3298    2.5973    0.8684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7486    3.2842   -0.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1616    2.7598   -1.6481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5444    1.2893   -1.8263 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3625    2.8895   -1.6127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0363    4.4144   11.6221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5133    4.7794   11.4601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3425    4.0232   12.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8731    4.4082   13.9046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3961    4.0432   14.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5669    4.7994   13.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8579    2.9084   11.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6871    2.1523   12.4597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1641    2.5172   12.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2177    2.5372   13.8641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4065    3.5498    6.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1290    4.3364    7.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7053    4.9637    8.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4804    8.5010    8.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7023    9.0986    7.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0817    9.5753    6.2522 C   0  0  0  0  0  0  0  0  0  0  0  0
  7 24  1  0
  8  9  2  0
  3  8  1  0
 43 27  1  0
  3 12  2  0
  4 21  1  0
 17 13  2  0
 13 14  1  0
 14 15  2  0
 15 21  1  0
 11 12  1  0
 10 11  2  0
  9 10  1  0
 18  7  1  0
  6  7  2  0
  5  6  1  0
 10 53  1  0
 63 13  1  0
 22 17  1  0
  1 32  1  0
  2 18  1  0
 31 19  1  0
 19 27  2  0
 22 21  2  0
 15 16  1  0
 31 23  1  0
 22 23  1  0
  3 20  1  0
 28 12  1  0
  8 24  1  0
 25 26  1  0
  5 25  2  0
 29 27  1  0
 18 26  2  0
 28 30  1  0
 30 32  1  0
 29 30  2  0
 26 16  1  0
 31 32  2  0
 33 34  1  0
 33 38  1  0
 33 39  1  0
 34 35  1  0
 35 36  1  0
 35 41  1  0
 36 37  1  0
 37 38  1  0
 37 42  1  0
 39 40  1  0
 40 41  1  0
 40 42  1  0
 43 44  1  0
 43 48  1  0
 43 49  1  0
 44 45  1  0
 45 46  1  0
 45 51  1  0
 46 47  1  0
 47 48  1  0
 47 52  1  0
 49 50  1  0
 50 51  1  0
 50 52  1  0
 33  5  1  0
 53 54  1  0
 53 58  1  0
 53 59  1  0
 54 55  1  0
 55 56  1  0
 55 61  1  0
 56 57  1  0
 57 58  1  0
 57 62  1  0
 59 60  1  0
 60 61  1  0
 60 62  1  0
 63 64  1  0
 63 68  1  0
 63 69  1  0
 64 65  1  0
 65 66  1  0
 65 71  1  0
 66 67  1  0
 67 68  1  0
 67 72  1  0
 69 70  1  0
 70 71  1  0
 70 72  1  0
 20 73  1  0
 73 74  1  0
 74 75  3  0
  4 76  1  0
 76 77  1  0
 77 78  3  0
M  END
>  <MOL_ID>
molbank-2024-M1821-s002-mod

>  <DOI>
10.3390/M1821

$$$$

File : molbank-2024-M1820-s002.mol

 23 25  0  0  1  0  0  0  0  0999 V2000
   -2.2789    0.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0027    0.2910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3662    0.1366    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8487    0.5380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8398    1.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3463    1.6082    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9867    1.4711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2285    0.3272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1635    0.8519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2285    1.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0806    1.9389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4032   -0.3245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1255   -0.2860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8381   -0.2737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0462   -0.8687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6654   -0.9860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0766   -0.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8685    0.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2493    0.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2789    0.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6358   -1.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0179   -1.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8434   -1.9389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  1  1  0
  4  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
 10 11  2  0
  8 12  1  1
  8 13  1  6
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 14  1  0
 18 20  1  6
 15 21  1  1
 21 22  1  0
 21 23  1  0
 14 13  1  6
M  END
>  <MOL_ID>
molbank-2024-M1820-s002

>  <DOI>
10.3390/M1820

$$$$

File : molbank-2024-M1820-s002-mod.mol

 23 25  0  0  1  0  0  0  0  0999 V2000
    0.8487    3.6535    8.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8022    3.8996    6.6028 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5491    2.3310    5.7166 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2145    2.2174    5.8845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8786    2.0071    7.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1127    1.8372    8.6292 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4299    3.5144    8.8621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2410    2.3201    4.7901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5026    2.1342    5.4519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2613    1.9476    6.7669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1202    1.7551    7.6077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1981    3.3028    4.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0342    1.2950    3.8163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8178    1.4522    2.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0659    0.8558    1.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9048    1.0241    0.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2418    0.3007    0.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9937    0.8970    1.5364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1548    0.7288    2.8048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3307    0.1736    1.7096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7288    1.5792    1.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9844    3.0430    0.9020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0734    0.9079    0.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  1  1  0
  4  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
 10 11  2  0
  8 12  1  0
  8 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 14  1  0
 18 20  1  0
 15 21  1  0
 21 22  1  0
 21 23  1  0
 14 13  1  0
M  END
>  <MOL_ID>
molbank-2024-M1820-s002-mod

>  <DOI>
10.3390/M1820

$$$$

File : molbank-2024-M1819-s002.mol

 21 16  0  0  0  0  0  0  0  0999 V2000
   -0.6231    0.2946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0525   -0.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9178    0.1320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9178    1.1020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0525   -0.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6231   -1.2658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6231   -2.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0525   -2.4363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0525   -3.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6231   -3.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6231   -4.3869    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2988   -3.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2988   -2.4363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2790    1.8923    0.0000 Ni  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7542    1.9496    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7737    1.9880    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8290    4.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8290    3.3412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5047    4.5116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1533    4.5116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7737    2.8852    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  2  3  1  0
  3  4  1  0
  5  2  1  0
  6  5  1  0
  7  6  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13  7  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
M  END
>  <MOL_ID>
molbank-2024-M1819-s002

>  <DOI>
10.3390/M1819

$$$$

File : molbank-2024-M1819-s002-mod.mol

 21 16  0  0  0  0  0  0  0  0999 V2000
   -4.6730    5.1159    0.0706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8170    3.9117    0.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0559    3.3811    0.0759 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1494    4.1997    0.0898 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6107    3.0086    0.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4220    3.8017    0.0438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2366    3.1368    0.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2184    1.7497    0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0126    1.0758    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1763    1.7833    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8254    0.8582   -0.0197 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.1603    3.1666    0.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0434    3.8443    0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8254   10.1159    5.0898 Ni  0  0  0  0  0  0  0  0  0  0  0  0
   12.8254   15.1159   10.0898 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   17.8254   20.1159   15.0898 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   22.8448   25.6228   21.3486 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8254   27.0516   21.3564 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5609   25.1293   20.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5848   25.1159   22.5881 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5848   32.0516   27.5881 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  2  3  1  0
  3  4  1  0
  5  2  1  0
  6  5  1  0
  7  6  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13  7  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
M  END
>  <MOL_ID>
molbank-2024-M1819-s002-mod

>  <DOI>
10.3390/M1819

$$$$

File : molbank-2024-M1818-s002.mol

 31 31  0  0  0  0  0  0  0  0999 V2000
   -4.1106    8.4489    1.7164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3864    8.1228    1.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3222    3.7089    0.7729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5525    1.6500    0.4831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7537    4.5188    1.0548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7662   -2.5794   -0.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0423   -4.2605   -0.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8367   -8.5342   -1.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7976  -10.8367   -1.6951 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2641  -10.4316   -1.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0990   -6.8689   -0.7815 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1021   -8.2683   -0.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6787   -2.8808   -1.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3191   -6.8540    0.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8392  -15.8888   -0.9274 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8413  -17.2920   -1.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0384  -18.4929   -1.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0585  -15.8696    0.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3313  -10.4520   -2.9750 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8493   -9.0628   -3.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6509   -7.8547   -3.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2731  -14.4513   -3.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3518   -2.1638   -0.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0759   -4.6760   -0.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1021    2.2254    0.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2923   10.7594    1.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3545   12.5575    2.4919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9745   15.9793    3.0427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0973   18.4929    3.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9255   10.7386    3.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2868   14.7137    1.8137 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  1  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
 10 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
 10 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
  7 23  1  0
  6 24  1  0
  3 25  1  0
  2 26  1  0
  1 27  1  0
 27 28  1  0
 28 29  1  0
 27 30  1  0
 27 31  1  0
M  END
>  <MOL_ID>
molbank-2024-M1818-s002

>  <DOI>
10.3390/M1818

$$$$

File : molbank-2024-M1818-s002-mod.mol

 31 31  0  0  0  0  0  0  0  0999 V2000
    1.0654    1.8930    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0126    1.0758    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1521    1.8919    0.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7000    3.1979    0.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6494    3.1664    0.0129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5057    4.3577    0.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9252    5.5905    0.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7251    6.7421    0.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9363    6.6407    0.0637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0831    8.1055    0.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1708    9.1814    0.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7823    9.0672    0.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7065   10.1676    0.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7987    9.0760   -0.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2018    8.2535    1.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5731    7.4870    1.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2625    9.2396    1.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8133    8.1392    2.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2249    8.2659   -1.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8527    8.1606   -2.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2395    9.2521   -1.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5501    7.4995   -1.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1510    5.6806    0.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5818    4.2676    0.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1813    1.5644    0.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5036    1.4431   -0.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9456    1.3078   -1.3658 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8649    1.0204   -1.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1209    2.1814    0.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5894    0.4826    0.4945 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  1  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
 10 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
 10 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
  7 23  1  0
  6 24  1  0
  3 25  1  0
  2 26  1  0
  1 27  1  0
 27 28  1  0
 28 29  1  0
 27 30  1  0
 27 31  1  0
M  END
>  <MOL_ID>
molbank-2024-M1818-s002-mod

>  <DOI>
10.3390/M1818

$$$$

File : molbank-2024-M1817-s002.mol

 25 25  0  0  0  0  0  0  0  0999 V2000
    0.4143    1.2987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4107    1.2987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6656    0.5141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0018    0.0292    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6693    0.5141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4512    0.2601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4475    0.2601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2303    0.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2267    0.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0087   -0.2412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0095   -0.2412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6187    0.3143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4047    0.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5808   -0.7422    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.9708   -1.2977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1848   -1.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1847   -1.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9705   -1.2987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5811   -0.7439    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.4058    0.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6201    0.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3641   -0.9919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3641   -0.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9192    0.0426    0.0000 I   0  5  0  0  0  0  0  0  0  0  0  0
    4.8777    0.0426    0.0000 I   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  1  2  0
  5  6  1  0
  3  7  1  0
  6  8  3  0
  7  9  3  0
  9 10  1  0
  8 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 10  1  0
 11 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 11  1  0
 14 22  1  0
 19 23  1  0
M  CHG  4  14   1  19   1  24  -1  25  -1
M  END
>  <MOL_ID>
molbank-2024-M1817-s002

>  <DOI>
10.3390/M1817

$$$$

File : molbank-2024-M1816-s002.mol

 61 66  0  0  0  0  0  0  0  0999 V2000
    1.6313   -4.1461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6854    4.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3245    1.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3245    0.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6101   -0.0082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8956    0.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8956    1.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6101    1.6418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6101   -0.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8981   -1.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8981   -2.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1861   -2.4746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0998   -3.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2929   -3.4666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1196   -2.7521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4324   -2.1390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1836   -0.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1836    1.6404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6101    2.4639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2503   -1.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2503   -0.3881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5359    0.0244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8214   -0.3881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8214   -1.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5359   -1.6256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5359    0.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8239    1.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8239    2.0798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1119    2.4908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0257    3.3113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2187    3.4828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1938    2.7684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3582    2.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1094    0.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1094   -1.6241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5359   -2.4477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4933    3.1176    0.0000 Ir  0  0  0  0  0  0  0  0  0  0  0  0
    1.3856   -3.0699    0.0000 Ir  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5002    4.0423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1376    3.7501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1541    3.9559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9142    4.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7374    4.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1891    4.7584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3176    4.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9005    5.2301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7209    3.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    3.7424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399   -4.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0777   -3.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0939   -3.9548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8534   -4.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6766   -4.4241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2970   -3.7413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1277   -4.7558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2572   -4.1323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8385   -5.2301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6611   -3.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4995    3.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3245    3.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3245    3.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 38  1  1  0
 37  2  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  3  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 12  1  0
  6 17  1  0
  7 18  1  0
  8 19  2  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 20  1  0
 22 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 29  1  0
 23 34  1  0
 24 35  1  0
 25 36  2  0
 19 37  1  0
 18 37  1  0
 32 37  1  0
 15 38  1  0
 35 38  1  0
 36 38  1  0
 39 40  4  0
 40 41  4  0
 42 41  4  0
 42 43  4  0
 39 43  4  0
 42 44  1  0
 39 45  1  0
 43 46  1  0
 40 47  1  0
 41 48  1  0
 49 50  4  0
 50 51  4  0
 52 51  4  0
 52 53  4  0
 49 53  4  0
 51 54  1  0
 52 55  1  0
 49 56  1  0
 53 57  1  0
 50 58  1  0
 59 60  1  0
 60 61  1  0
M  END
>  <MOL_ID>
molbank-2024-M1816-s002

>  <DOI>
10.3390/M1816

$$$$

File : molbank-2024-M1816-s002-mod.mol

 61 66  0  0  0  0  0  0  0  0999 V2000
    1.6313   -4.1461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6854    4.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3245    1.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3245    0.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6101   -0.0082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8956    0.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8956    1.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6101    1.6418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6101   -0.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8981   -1.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8981   -2.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1861   -2.4746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0998   -3.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2929   -3.4666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1196   -2.7521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4324   -2.1390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1836   -0.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1836    1.6404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6101    2.4639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2503   -1.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2503   -0.3881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5359    0.0244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8214   -0.3881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8214   -1.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5359   -1.6256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5359    0.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8239    1.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8239    2.0798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1119    2.4908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0257    3.3113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2187    3.4828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1938    2.7684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3582    2.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1094    0.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1094   -1.6241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5359   -2.4477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4933    3.1176    0.0000 Ir  0  0  0  0  0  0  0  0  0  0  0  0
    1.3856   -3.0699    0.0000 Ir  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5002    4.0423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1376    3.7501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1541    3.9559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9142    4.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7374    4.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1891    4.7584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3176    4.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9005    5.2301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7209    3.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    3.7424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399   -4.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0777   -3.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0939   -3.9548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8534   -4.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6766   -4.4241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2970   -3.7413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1277   -4.7558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2572   -4.1323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8385   -5.2301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6611   -3.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4995    3.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3245    3.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3245    3.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 38  1  1  0
 37  2  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  3  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 12  1  0
  6 17  1  0
  7 18  1  0
  8 19  2  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 20  1  0
 22 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 29  1  0
 23 34  1  0
 24 35  1  0
 25 36  2  0
 19 37  1  0
 18 37  1  0
 32 37  1  0
 15 38  1  0
 35 38  1  0
 36 38  1  0
 39 40  4  0
 40 41  4  0
 42 41  4  0
 42 43  4  0
 39 43  4  0
 42 44  1  0
 39 45  1  0
 43 46  1  0
 40 47  1  0
 41 48  1  0
 49 50  4  0
 50 51  4  0
 52 51  4  0
 52 53  4  0
 49 53  4  0
 51 54  1  0
 52 55  1  0
 49 56  1  0
 53 57  1  0
 50 58  1  0
 59 60  1  0
 60 61  1  0
M  END
>  <MOL_ID>
molbank-2024-M1816-s002-mod

>  <DOI>
10.3390/M1816

$$$$

File : molbank-2024-M1815-s004.mol

 19 21  0  0  0  0  0  0  0  0999 V2000
    3.1641    5.0229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5967    6.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    7.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    6.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7641    5.0229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2967    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4294    5.0229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9967    6.3544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    8.5773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6765    9.2773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.7870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2967    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0843    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0843    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2967    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5092    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5092    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8196    7.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2120    7.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  1  6  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  2  0  0  0  0
  4 11  1  0  0  0  0
  6 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 12 13  2  0  0  0  0
  8 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2024-M1815-s004

>  <DOI>
10.3390/M1815

$$$$

File : molbank-2024-M1815-s004-mod.mol

 19 21  0  0  0  0  0  0  0  0999 V2000
   -2.0474    1.6812    2.9251 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6857    0.9218    1.8707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5344   -0.2718    1.9059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3953   -0.0873    3.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0745    1.0454    3.6305 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2609    2.8172    2.9169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4437    2.7544    1.8994 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6984    1.5583    1.2133 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5279   -1.2898    1.0650 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3000   -2.2179    1.2262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4562   -1.0409    3.5713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3289    3.9196    3.9008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2499    3.8685    4.9477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3050    4.8977    5.8649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4568    5.9838    5.7422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5449    6.0429    4.7034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4762    5.0178    3.7826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0127    1.0858    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7527    1.5927   -1.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  1  6  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  2  0  0  0  0
  4 11  1  0  0  0  0
  6 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 12 13  2  0  0  0  0
  8 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2024-M1815-s004-mod

>  <DOI>
10.3390/M1815

$$$$

File : molbank-2024-M1815-s003.mol

 24 27  0  0  0  0  0  0  0  0999 V2000
    3.1641    5.0229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5967    6.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    7.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    6.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7641    5.0229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2967    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4294    5.0229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9967    6.3544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    8.5773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6765    9.2773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.7870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2967    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0843    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0843    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2967    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5092    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5092    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8196    7.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2120    7.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7814    6.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1737    5.9154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9966    7.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4272    8.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0349    8.4733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  1  6  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  2  0  0  0  0
  4 11  1  0  0  0  0
  6 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 12 13  2  0  0  0  0
  8 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
>  <MOL_ID>
molbank-2024-M1815-s003

>  <DOI>
10.3390/M1815

$$$$

File : molbank-2024-M1815-s003-mod.mol

 24 27  0  0  0  0  0  0  0  0999 V2000
   -0.6451   -2.1653   -0.0042 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1467   -0.9133    0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1803   -0.8857   -0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7525   -2.1105   -0.0174 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7095   -3.0465    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8216   -2.3611    0.0163 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4899   -0.9987    0.0210 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0158    1.3162    0.0093 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0306    1.9395    0.0026 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6215   -0.4457   -0.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6066   -4.5221   -0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3543   -5.1370   -0.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2651   -6.5139   -0.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4141   -7.2844   -0.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6589   -6.6808   -0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7617   -5.3050   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4311    0.1239    0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7679    0.5167   -1.3789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0084    1.4700   -2.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3144    1.8268   -3.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3863    1.2378   -3.9753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1489    0.2882   -3.3214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8397   -0.0724   -2.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  1  6  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  2  0  0  0  0
  4 11  1  0  0  0  0
  6 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 12 13  2  0  0  0  0
  8 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
>  <MOL_ID>
molbank-2024-M1815-s003-mod

>  <DOI>
10.3390/M1815

$$$$

File : molbank-2024-M1815-s002.mol

 18 20  0  0  0  0  0  0  0  0999 V2000
    3.1641    5.0229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5967    6.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    7.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    6.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7641    5.0229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2967    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4294    5.0229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9967    6.3544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    8.5773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6765    9.2773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.7870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2967    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0843    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0843    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2967    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5092    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5092    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8196    7.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  1  6  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  2  0  0  0  0
  4 11  1  0  0  0  0
  6 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 12 13  2  0  0  0  0
  8 18  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2024-M1815-s002

>  <DOI>
10.3390/M1815

$$$$

File : molbank-2024-M1815-s002-mod.mol

 18 20  0  0  0  0  0  0  0  0999 V2000
    0.6314    3.4775    0.0142 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1329    2.2255    0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0158    1.3162    0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1942    2.1979    0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7663    3.4227    0.0266 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6957    4.3587    0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8079    3.6732   -0.0051 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4762    2.3108   -0.0089 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0443   -0.6274    0.0087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6355    1.7580    0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5929    5.8343    0.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3404    6.4493    0.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2513    7.8260    0.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4004    8.5966    0.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6452    7.9930    0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7479    6.6171    0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4173    1.1882   -0.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  1  6  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  2  0  0  0  0
  4 11  1  0  0  0  0
  6 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 12 13  2  0  0  0  0
  8 18  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2024-M1815-s002-mod

>  <DOI>
10.3390/M1815

$$$$

File : molbank-2024-M1814-s003.mol

 93101  0  0  0  0  0  0  0  0999 V2000
   -1.5817    1.2463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8016    1.2463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5606    0.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1917    0.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8228    0.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3448   -0.0753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5859    0.6665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1079    0.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8710    0.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1120    0.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5900    1.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8269    1.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3050    1.9882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8311    2.3126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8750    1.1531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3970    0.5734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4548    1.6751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7128    1.9162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3929   -0.3306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8668   -0.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8228   -0.4126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9506   -0.6960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4092   -1.3271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0918   -2.0398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5504   -2.6709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3263   -2.5894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6435   -1.8767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1850   -1.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5023   -0.5329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4194   -1.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7847   -3.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4159   -2.7619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4675   -3.9331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4974   -3.5377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2331   -3.3835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3160   -2.1213    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1705   -0.6960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0704    0.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8505    0.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0916   -0.6960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4605   -1.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4605   -1.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1360   -2.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1360   -3.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4605   -3.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2150   -3.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2150   -2.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8906   -1.9346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8906   -3.4948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4605   -4.2749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8117   -3.4948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8117   -1.9346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8335   -0.9370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9957   -1.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7376   -1.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8998   -2.7042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3173   -1.4192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0593   -1.6603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1552   -0.6561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7348   -0.1342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4132   -0.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2510    0.3479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4160   -2.2221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3090    0.6770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0849    0.5954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5434    1.2266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3192    1.1450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2261    1.9392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4503    2.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9918    1.3896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2159    1.4711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1330    2.7334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6847    2.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3673    3.2830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3973    2.8876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3158    2.1117    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4022   -0.1171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0704    0.9629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7201    2.0221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0890    1.5636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5421    1.1050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4605    0.3292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2547    1.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8858    0.9638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3362    2.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7051    2.6567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0074    2.3394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6386    2.7979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7866    3.4325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0489    2.5154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3662    1.8028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1304    3.2913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8247    2.4339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  4  3  1  0
  5  4  1  0
  5  6  1  6
  5  1  1  0
  7  5  1  0
  7  8  1  0
  9  8  2  0
 10  9  1  0
 11 10  2  0
 11 12  1  0
 12  7  2  0
 13 12  1  0
 14 11  1  0
 15 10  1  0
 15 16  1  0
 17 15  1  0
 18 15  1  0
  9 19  1  0
  8 20  1  0
  4 21  1  6
  4 22  1  0
 22 23  1  6
 23 24  1  0
 25 24  2  0
 26 25  1  0
 27 26  2  0
 27 28  1  0
 28 23  2  0
 29 28  1  0
 30 27  1  0
 31 26  1  0
 31 32  1  0
 31 33  1  0
 34 31  1  0
 25 35  1  0
 24 36  1  0
 22 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 41 40  1  0
 37 41  1  0
 41 42  1  1
 42 43  1  0
 43 44  2  0
 45 44  1  0
 46 45  2  0
 47 46  1  0
 47 42  2  0
 48 47  1  0
 49 46  1  0
 45 50  1  0
 44 51  1  0
 43 52  1  0
 40 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 55 57  2  0
 57 58  1  0
 59 57  1  0
 59 60  1  0
 61 59  2  0
 53 61  1  0
 62 61  1  0
 63 54  1  0
 39 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 66 68  2  0
 69 68  1  0
 70 69  2  0
 64 70  1  0
 71 70  1  0
 69 72  1  0
 68 73  1  0
 73 74  1  0
 75 73  1  0
 76 73  1  0
 77 65  1  0
  3 38  1  0
  3 78  1  6
  2 79  1  1
 80  2  1  0
 80 81  1  0
 81 82  1  0
 83 81  2  0
 83 84  1  0
 85 83  1  0
 86 85  2  0
 86 87  1  0
 87 80  2  0
 88 87  1  0
 89 86  1  0
 90 85  1  0
 90 91  1  0
 90 92  1  0
 93 90  1  0
M  END
>  <MOL_ID>
molbank-2024-M1814-s003

>  <DOI>
10.3390/M1814

$$$$

File : molbank-2024-M1814-s003-mod.mol

 93101  0  0  0  0  0  0  0  0999 V2000
    5.5710    3.4402    2.8003 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3393    3.0678    2.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8951    1.7145    2.7603 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1768    1.1781    3.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9777    2.4519    3.7850 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7303    2.8001    4.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4546    2.1688    3.6861 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1416    2.4783    2.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4963    2.2185    2.4365 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1640    1.6496    3.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4772    1.3410    4.6641 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1234    1.6048    4.7564 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5875    1.3671    5.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9988    0.8963    5.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6407    1.3655    3.4056 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2018    2.2334    3.7521 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8871    0.5028    4.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9012    1.1548    2.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0329    2.4596    1.5308 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6199    2.9227    1.6925 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9790    0.5519    4.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8658    0.4295    2.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5689   -0.8002    2.8143 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9230   -0.9662    2.5914 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5680   -2.0941    3.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8589   -3.0559    3.7584 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5048   -2.8899    3.9812 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8608   -1.7596    3.5137 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8038   -1.6278    3.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9508   -3.6412    4.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5622   -4.2852    4.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9361   -4.0952    5.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8626   -5.1207    4.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3965   -4.5289    3.6156 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6261   -2.2236    2.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4771   -0.2146    2.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7411    0.0406    1.3652 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6492    0.7496    1.6129 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5622    0.3478    0.6985 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9910   -0.6234   -0.1436 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4318   -0.8990    0.2188 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3310   -0.6055   -0.9544 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1369   -1.6014   -1.4736 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9618   -1.3322   -2.5498 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9803   -0.0672   -3.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1737    0.9284   -2.5883 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3457    0.6580   -1.5149 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7128    1.4349   -1.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1885    1.9167   -3.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6253    0.1433   -3.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5919   -2.1101   -2.9550 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1224   -2.5897   -1.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2085   -1.2800   -1.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7548   -0.5435   -2.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0219   -1.1670   -3.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6711   -0.6000   -4.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7347   -2.5177   -3.1932 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1598   -3.0002   -3.9699 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1799   -3.2535   -2.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9519   -4.3070   -2.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9185   -2.6462   -1.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2686   -3.2225   -0.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9777    0.5106   -2.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1997    0.9277    0.6974 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3360    0.6889    1.7667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9324    1.2317    1.7595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6021    1.0473    2.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3485    2.0113    0.6949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4946    2.2564   -0.3658 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7743    1.7146   -0.3731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4383    1.9030   -1.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8236    2.8695   -1.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7351    2.6014    0.6938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7128    3.5824    1.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0861    2.7025   -0.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4093    1.9462    1.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6597    0.0808    2.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0472    1.8047    3.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4821    2.9774    1.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2907    4.1118    2.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3261    4.4003    1.5198 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3239    3.8776    0.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3641    5.3576    1.7824 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6105    5.5830    1.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3670    6.0267    2.9920 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3313    5.7378    3.9394 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2902    4.7768    3.6788 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0412    4.5482    4.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3333    6.2603    4.8846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3185    7.0707    3.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5446    6.5995    3.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7304    7.8253    3.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0112    7.5424    2.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  4  3  1  0
  5  4  1  0
  5  6  1  0
  5  1  1  0
  7  5  1  0
  7  8  1  0
  9  8  2  0
 10  9  1  0
 11 10  2  0
 11 12  1  0
 12  7  2  0
 13 12  1  0
 14 11  1  0
 15 10  1  0
 15 16  1  0
 17 15  1  0
 18 15  1  0
  9 19  1  0
  8 20  1  0
  4 21  1  0
  4 22  1  0
 22 23  1  0
 23 24  1  0
 25 24  2  0
 26 25  1  0
 27 26  2  0
 27 28  1  0
 28 23  2  0
 29 28  1  0
 30 27  1  0
 31 26  1  0
 31 32  1  0
 31 33  1  0
 34 31  1  0
 25 35  1  0
 24 36  1  0
 22 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 41 40  1  0
 37 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 45 44  1  0
 46 45  2  0
 47 46  1  0
 47 42  2  0
 48 47  1  0
 49 46  1  0
 45 50  1  0
 44 51  1  0
 43 52  1  0
 40 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 55 57  2  0
 57 58  1  0
 59 57  1  0
 59 60  1  0
 61 59  2  0
 53 61  1  0
 62 61  1  0
 63 54  1  0
 39 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 66 68  2  0
 69 68  1  0
 70 69  2  0
 64 70  1  0
 71 70  1  0
 69 72  1  0
 68 73  1  0
 73 74  1  0
 75 73  1  0
 76 73  1  0
 77 65  1  0
  3 38  1  0
  3 78  1  0
  2 79  1  0
 80  2  1  0
 80 81  1  0
 81 82  1  0
 83 81  2  0
 83 84  1  0
 85 83  1  0
 86 85  2  0
 86 87  1  0
 87 80  2  0
 88 87  1  0
 89 86  1  0
 90 85  1  0
 90 91  1  0
 90 92  1  0
 93 90  1  0
M  END
>  <MOL_ID>
molbank-2024-M1814-s003-mod

>  <DOI>
10.3390/M1814

$$$$

File : molbank-2024-M1814-s002.mol

 93101  0  0  0  0  0  0  0  0999 V2000
    5.7119    5.5621   10.6815 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1132    6.2338   11.5677 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7555    7.2854   11.6620 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5655    7.2321   10.4780 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2114    6.2197    9.7007 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6708    6.4273    9.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0813    5.5925    9.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6017    4.7637    9.6784 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4333    4.2279    9.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7741    4.5167    7.7724 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2482    5.3509    7.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4080    5.8741    7.7456 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0505    6.4297    7.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4709    5.5660    6.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6658    3.9328    7.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0381    3.4792    7.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3721    3.4910    6.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1672    4.4495    6.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7747    3.6551    9.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3896    4.5614   10.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4966    7.8775    9.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6684    7.1923   11.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6500    7.2450   10.3062 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4751    6.5087   10.4524 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4181    6.6166    9.7347 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5791    7.4742    8.8747 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7523    8.2017    8.7278 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7952    8.0867    9.4141 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2368    8.5848    9.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8433    8.7923    8.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6177    7.6218    8.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0957    7.0275    8.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9487    8.2920    8.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4846    7.6417    7.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9616    6.0963    9.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3915    5.9265   11.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5823    7.2324   12.4693 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4720    7.3467   12.8671 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4181    7.5631   14.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5387    7.5635   14.6987 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2380    7.3506   13.6810 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4014    7.1780   13.8170 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7849    6.4555   14.7672 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8626    6.2284   14.8591 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5850    6.7203   14.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2201    7.4574   13.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1430    7.6843   12.9975 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9060    8.1942   12.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7116    7.8094   12.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3219    6.5544   14.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1071    5.7309   15.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2996    6.1157   15.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8208    7.8287   16.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5782    8.6164   16.3546 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8208    8.9141   17.6581 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3410    9.4488   17.8173 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3085    8.4368   18.7227 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4727    8.6438   19.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5552    7.6546   18.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2008    7.3273   19.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3131    7.3446   17.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8004    6.8012   17.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9319    8.9535   15.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4791    7.8059   15.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5962    7.1266   15.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7519    7.3227   15.9323 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1620    6.8492   15.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7574    8.2039   16.7807 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6234    8.8928   16.7259 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4681    8.7041   15.8663 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0477    9.1899   15.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6362    9.5029   17.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8480    8.3960   17.7418 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0769    8.2217   18.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2422    7.9456   17.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6353    9.1466   17.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5735    6.5243   14.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2822    7.9235   11.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1251    5.8946   12.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9535    6.3440   11.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2996    7.0987   11.7578 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6038    7.6142   12.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2063    7.1092   11.5242 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7751    7.6319   11.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7380    6.3639   10.6803 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3970    5.6282   10.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4900    5.6095   10.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9216    5.0937    9.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0945    5.1254    9.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5422    6.3419   10.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2629    7.0703   10.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2155    5.9151   11.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3741    6.0270    9.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  4  3  1  0
  5  4  1  0
  5  6  1  6
  5  1  1  0
  7  5  1  0
  7  8  1  0
  9  8  2  0
 10  9  1  0
 11 10  2  0
 11 12  1  0
 12  7  2  0
 13 12  1  0
 14 11  1  0
 15 10  1  0
 15 16  1  0
 17 15  1  0
 18 15  1  0
  9 19  1  0
  8 20  1  0
  4 21  1  6
  4 22  1  0
 22 23  1  6
 23 24  1  0
 25 24  2  0
 26 25  1  0
 27 26  2  0
 27 28  1  0
 28 23  2  0
 29 28  1  0
 30 27  1  0
 31 26  1  0
 31 32  1  0
 31 33  1  0
 34 31  1  0
 25 35  1  0
 24 36  1  0
 22 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 41 40  1  0
 37 41  1  0
 41 42  1  1
 42 43  1  0
 43 44  2  0
 45 44  1  0
 46 45  2  0
 47 46  1  0
 47 42  2  0
 48 47  1  0
 49 46  1  0
 45 50  1  0
 44 51  1  0
 43 52  1  0
 40 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 55 57  2  0
 57 58  1  0
 59 57  1  0
 59 60  1  0
 61 59  2  0
 53 61  1  0
 62 61  1  0
 63 54  1  0
 39 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 66 68  2  0
 69 68  1  0
 70 69  2  0
 64 70  1  0
 71 70  1  0
 69 72  1  0
 68 73  1  0
 73 74  1  0
 75 73  1  0
 76 73  1  0
 77 65  1  0
  3 38  1  0
  3 78  1  6
  2 79  1  1
 80  2  1  0
 80 81  1  0
 81 82  1  0
 83 81  2  0
 83 84  1  0
 85 83  1  0
 86 85  2  0
 86 87  1  0
 87 80  2  0
 88 87  1  0
 89 86  1  0
 90 85  1  0
 90 91  1  0
 90 92  1  0
 93 90  1  0
M  END
>  <MOL_ID>
molbank-2024-M1814-s002

>  <DOI>
10.3390/M1814

$$$$

File : molbank-2024-M1814-s002-mod.mol

 93101  0  0  0  0  0  0  0  0999 V2000
    5.5710    3.4402    2.8003 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3393    3.0678    2.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8951    1.7145    2.7603 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1768    1.1781    3.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9777    2.4519    3.7850 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7303    2.8001    4.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4546    2.1688    3.6861 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1416    2.4783    2.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4963    2.2185    2.4365 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1640    1.6496    3.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4772    1.3410    4.6641 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1234    1.6048    4.7564 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5875    1.3671    5.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9988    0.8963    5.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6407    1.3655    3.4056 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2018    2.2334    3.7521 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8871    0.5028    4.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9012    1.1548    2.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0329    2.4596    1.5308 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6199    2.9227    1.6925 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9790    0.5519    4.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8658    0.4295    2.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5689   -0.8002    2.8143 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9230   -0.9662    2.5914 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5680   -2.0941    3.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8589   -3.0559    3.7584 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5048   -2.8899    3.9812 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8608   -1.7596    3.5137 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8038   -1.6278    3.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9508   -3.6412    4.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5622   -4.2852    4.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9361   -4.0952    5.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8626   -5.1207    4.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3965   -4.5289    3.6156 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6261   -2.2236    2.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4771   -0.2146    2.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7411    0.0406    1.3652 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6492    0.7496    1.6129 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5622    0.3478    0.6985 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9910   -0.6234   -0.1436 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4318   -0.8990    0.2188 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3310   -0.6055   -0.9544 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1369   -1.6014   -1.4736 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9618   -1.3322   -2.5498 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9803   -0.0672   -3.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1737    0.9284   -2.5883 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3457    0.6580   -1.5149 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7128    1.4349   -1.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1885    1.9167   -3.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6253    0.1433   -3.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5919   -2.1101   -2.9550 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1224   -2.5897   -1.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2085   -1.2800   -1.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7548   -0.5435   -2.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0219   -1.1670   -3.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6711   -0.6000   -4.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7347   -2.5177   -3.1932 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1598   -3.0002   -3.9699 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1799   -3.2535   -2.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9519   -4.3070   -2.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9185   -2.6462   -1.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2686   -3.2225   -0.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9777    0.5106   -2.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1997    0.9277    0.6974 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3360    0.6889    1.7667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9324    1.2317    1.7595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6021    1.0473    2.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3485    2.0113    0.6949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4946    2.2564   -0.3658 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7743    1.7146   -0.3731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4383    1.9030   -1.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8236    2.8695   -1.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7351    2.6014    0.6938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7128    3.5824    1.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0861    2.7025   -0.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4093    1.9462    1.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6597    0.0808    2.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0472    1.8047    3.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4821    2.9774    1.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2907    4.1118    2.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3261    4.4003    1.5198 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3239    3.8776    0.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3641    5.3576    1.7824 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6105    5.5830    1.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3670    6.0267    2.9920 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3313    5.7378    3.9394 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2902    4.7768    3.6788 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0412    4.5482    4.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3333    6.2603    4.8846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3185    7.0707    3.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5446    6.5995    3.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7304    7.8253    3.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0112    7.5424    2.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  4  3  1  0
  5  4  1  0
  5  6  1  0
  5  1  1  0
  7  5  1  0
  7  8  1  0
  9  8  2  0
 10  9  1  0
 11 10  2  0
 11 12  1  0
 12  7  2  0
 13 12  1  0
 14 11  1  0
 15 10  1  0
 15 16  1  0
 17 15  1  0
 18 15  1  0
  9 19  1  0
  8 20  1  0
  4 21  1  0
  4 22  1  0
 22 23  1  0
 23 24  1  0
 25 24  2  0
 26 25  1  0
 27 26  2  0
 27 28  1  0
 28 23  2  0
 29 28  1  0
 30 27  1  0
 31 26  1  0
 31 32  1  0
 31 33  1  0
 34 31  1  0
 25 35  1  0
 24 36  1  0
 22 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 41 40  1  0
 37 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 45 44  1  0
 46 45  2  0
 47 46  1  0
 47 42  2  0
 48 47  1  0
 49 46  1  0
 45 50  1  0
 44 51  1  0
 43 52  1  0
 40 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 55 57  2  0
 57 58  1  0
 59 57  1  0
 59 60  1  0
 61 59  2  0
 53 61  1  0
 62 61  1  0
 63 54  1  0
 39 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 66 68  2  0
 69 68  1  0
 70 69  2  0
 64 70  1  0
 71 70  1  0
 69 72  1  0
 68 73  1  0
 73 74  1  0
 75 73  1  0
 76 73  1  0
 77 65  1  0
  3 38  1  0
  3 78  1  0
  2 79  1  0
 80  2  1  0
 80 81  1  0
 81 82  1  0
 83 81  2  0
 83 84  1  0
 85 83  1  0
 86 85  2  0
 86 87  1  0
 87 80  2  0
 88 87  1  0
 89 86  1  0
 90 85  1  0
 90 91  1  0
 90 92  1  0
 93 90  1  0
M  END
>  <MOL_ID>
molbank-2024-M1814-s002-mod

>  <DOI>
10.3390/M1814

$$$$

File : molbank-2024-M1813-s002.mol

 17 18  0  0  0  0  0  0  0  0999 V2000
   -1.2639   -0.5909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4597   -0.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3738    0.3977    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1248    0.7321    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6749    0.1211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1513   -0.9701    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4926    0.2070    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.9332   -0.7160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1872    0.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0093    0.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2634   -0.7160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5983   -1.1993    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4926    0.7310    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5983   -1.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4273   -0.5378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7040    0.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2541    1.3420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  3  0        0
  1 14  1  0        0
 16 17  3  0        0
  9 16  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  2  0        0
  5  1  1  0        0
  2  6  1  0        0
  5  7  1  0        0
  6  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10 11  2  0        0
 11 12  1  0        0
 12  8  1  0        0
 10 13  1  0        0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  14  15
M  SBL   1  1   2
M  SMT   1 CN
M  SBV   1   2    0.3344    0.7511
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  16  17
M  SBL   2  1   4
M  SMT   2 CN
M  SBV   2   4    0.4832   -0.6651
M  END
>  <MOL_ID>
molbank-2024-M1813-s002

>  <DOI>
10.3390/M1813

$$$$

File : molbank-2024-M1812-s002.mol

 24 26  0  0  1  0  0  0  0  0999 V2000
   -3.5724   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.6812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  9 10  1  0
 10  5  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 11 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 15 24  2  0
  9  8  1  6
M  END
>  <MOL_ID>
molbank-2024-M1812-s002

>  <DOI>
10.3390/M1812

$$$$

File : molbank-2024-M1811-s002.mol

 34 34  0  0  1  0  0  0  0  0999 V2000
    1.8235   -0.6305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5806   -1.9396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3907   -1.4148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1810   -2.0135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5348   -2.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5377   -1.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1106   -1.5191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3724   -0.7130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9696   -0.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9215   -0.7359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0554    1.9683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0554    1.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3409    0.7308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3735    1.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3735    1.9683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3409    2.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1696   -0.0759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6513   -0.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9865    0.5915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7937    0.7628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3455    0.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0487    1.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7214   -0.6889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0638   -0.9628    0.0000 Rh  0  0  0  0  0  0  0  0  0  0  0  0
    3.1424    0.3635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1987   -1.5684    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8424   -0.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4763   -1.6772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5284   -0.5176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7835    0.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5905    0.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1424   -0.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8873   -0.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0803   -1.1308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  2  0        0
 10  3  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
 13 17  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 14  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 20 22  1  1        0
 17 23  1  0        0
 18 24  1  0        0
 21 25  1  0        0
 24 26  1  0        0
 24 27  9  0        0
 24 28  9  0        0
 23 29  1  0        0
 29 30  2  0        0
 30 31  1  0        0
 31 32  2  0        0
 32 33  1  0        0
 33 34  2  0        0
 34 29  1  0        0
M  END
>  <MOL_ID>
molbank-2024-M1811-s002

>  <DOI>
10.3390/M1811

$$$$

File : molbank-2024-M1811-s002-mod.mol

 34 34  0  0  1  0  0  0  0  0999 V2000
    1.8235   -0.6305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5806   -1.9396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3907   -1.4148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1810   -2.0135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5348   -2.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5377   -1.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1106   -1.5191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3724   -0.7130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9696   -0.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9215   -0.7359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0554    1.9683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0554    1.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3409    0.7308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3735    1.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3735    1.9683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3409    2.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1696   -0.0759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6513   -0.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9865    0.5915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7937    0.7628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3455    0.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0487    1.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7214   -0.6889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0638   -0.9628    0.0000 Rh  0  0  0  0  0  0  0  0  0  0  0  0
    3.1424    0.3635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1987   -1.5684    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8424   -0.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4763   -1.6772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5284   -0.5176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7835    0.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5905    0.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1424   -0.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8873   -0.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0803   -1.1308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  2  0        0
 10  3  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
 13 17  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 14  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 20 22  1  1        0
 17 23  1  0        0
 18 24  1  0        0
 21 25  1  0        0
 24 26  1  0        0
 24 27  9  0        0
 24 28  9  0        0
 23 29  1  0        0
 29 30  2  0        0
 30 31  1  0        0
 31 32  2  0        0
 32 33  1  0        0
 33 34  2  0        0
 34 29  1  0        0
M  END
>  <MOL_ID>
molbank-2024-M1811-s002-mod

>  <DOI>
10.3390/M1811

$$$$

File : molbank-2024-M1810-s002.mol

 43 46  0  0  1  0  0  0  0  0999 V2000
   -0.6351    1.4796    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3787    1.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9482    1.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5569    0.5142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9138   -0.2295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0908    1.8714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1149    2.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8224    3.1198    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6113    2.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4128    2.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9823    2.2266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7503    1.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5973    3.1135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5437    2.7182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2513    3.1422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9720    2.7405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5563    1.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2771    1.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9852    1.9155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2902    0.6672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1338    0.0788    0.0000 Rh  0  0  0  0  0  0  0  0  0  0  0  0
    0.6471    0.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6471   -0.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7451    0.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7170   -0.5045    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4486   -0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8055   -1.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3403   -2.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5176   -2.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1601   -1.5294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6259   -0.8482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6283   -1.7173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9852   -2.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5200   -3.1422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6973   -3.0791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4509    0.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4618   -0.5113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9828   -1.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7159   -0.3498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2240   -0.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1902    0.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6099    1.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7754    0.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 24  1  1  0        0
  1  2  1  0        0
  2  3  2  0        0
  3  4  1  0        0
  4 24  1  0        0
  4  5  1  0        0
  1  6  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  2  9  1  0        0
  9 10  2  0        0
 10 11  1  0        0
 11 12  2  0        0
 12  3  1  0        0
  7 13  2  0        0
  8 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 14 17  1  6        0
 17 18  1  0        0
 18 19  1  0        0
 18 20  1  0        0
 21 22  9  0        0
 21 23  9  0        0
 21 24  1  0        0
 21 25  1  0        0
  5 26  1  0        0
 26 27  2  0        0
 27 28  1  0        0
 28 29  2  0        0
 29 30  1  0        0
 30 31  2  0        0
 31 26  1  0        0
 27 32  1  0        0
 32 33  2  0        0
 33 34  1  0        0
 34 35  2  0        0
 35 28  1  0        0
 36 37  1  0        0
 37 38  1  0        0
 38 39  2  0        0
 39 40  1  0        0
 40 41  1  0        0
 41 42  1  0        0
 42 43  2  0        0
 43 36  1  0        0
M  END
>  <MOL_ID>
molbank-2024-M1810-s002

>  <DOI>
10.3390/M1810

$$$$

File : molbank-2024-M1810-s002-mod.mol

 43 46  0  0  1  0  0  0  0  0999 V2000
   -0.6351    1.4796    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3787    1.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9482    1.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5569    0.5142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9138   -0.2295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0908    1.8714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1149    2.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8224    3.1198    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6113    2.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4128    2.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9823    2.2266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7503    1.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5973    3.1135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5437    2.7182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2513    3.1422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9720    2.7405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5563    1.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2771    1.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9852    1.9155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2902    0.6672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1338    0.0788    0.0000 Rh  0  0  0  0  0  0  0  0  0  0  0  0
    0.6471    0.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6471   -0.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7451    0.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7170   -0.5045    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4486   -0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8055   -1.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3403   -2.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5176   -2.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1601   -1.5294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6259   -0.8482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6283   -1.7173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9852   -2.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5200   -3.1422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6973   -3.0791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4509    0.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4618   -0.5113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9828   -1.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7159   -0.3498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2240   -0.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1902    0.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6099    1.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7754    0.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 24  1  1  0        0
  1  2  1  0        0
  2  3  2  0        0
  3  4  1  0        0
  4 24  1  0        0
  4  5  1  0        0
  1  6  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  2  9  1  0        0
  9 10  2  0        0
 10 11  1  0        0
 11 12  2  0        0
 12  3  1  0        0
  7 13  2  0        0
  8 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 14 17  1  6        0
 17 18  1  0        0
 18 19  1  0        0
 18 20  1  0        0
 21 22  9  0        0
 21 23  9  0        0
 21 24  1  0        0
 21 25  1  0        0
  5 26  1  0        0
 26 27  2  0        0
 27 28  1  0        0
 28 29  2  0        0
 29 30  1  0        0
 30 31  2  0        0
 31 26  1  0        0
 27 32  1  0        0
 32 33  2  0        0
 33 34  1  0        0
 34 35  2  0        0
 35 28  1  0        0
 36 37  1  0        0
 37 38  1  0        0
 38 39  2  0        0
 39 40  1  0        0
 40 41  1  0        0
 41 42  1  0        0
 42 43  2  0        0
 43 36  1  0        0
M  END
>  <MOL_ID>
molbank-2024-M1810-s002-mod

>  <DOI>
10.3390/M1810

$$$$

File : molbank-2024-M1809-s002.mol

 28 30  0  0  0  0  0  0  0  0999 V2000
   -5.2638   -0.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2638   -0.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5883   -1.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9128   -0.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9128   -0.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5883    0.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7902   -0.5584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5436   -0.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5436   -0.7603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5883    0.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2373    0.1950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5618   -0.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8863    0.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2107   -0.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5352    0.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1402   -0.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8157    0.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4912   -0.1950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1667    0.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8423   -0.1950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5178    0.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1933   -0.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8688    0.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8688    0.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1933    1.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5178    0.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -0.1950    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1667    0.9750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  1  0
  7  3  1  0
  7  8  1  0
  7  9  1  0
  6 10  1  0
  5 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 23 27  1  0
 19 28  2  0
M  END
>  <MOL_ID>
molbank-2024-M1809-s002

>  <DOI>
10.3390/M1809

$$$$

File : molbank-2024-M1809-s002-mod.mol

 28 30  0  0  0  0  0  0  0  0999 V2000
    7.6374   16.1799    0.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8702   16.5235   -1.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9789   15.2336   -1.9818 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1098   14.1679   -1.2457 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8717   13.8599    0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1414   14.7203   -0.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4226   14.7140   -1.5746 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5162   15.7105   -1.9644 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7213   13.3081   -2.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2971   14.2735    0.8667 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5296   13.0516    0.9660 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2729   12.3058    0.8634 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5751   10.8101    0.7519 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2625   10.0312    0.6448 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5647    8.5355    0.5333 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2522    7.7566    0.4262 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5544    6.2609    0.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2976    5.5151    0.2121 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3180    4.1719    0.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1618    3.4858    0.0092 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1763    2.0870    0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0094    1.4025    0.8880 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0209    0.0201    0.8898 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2033   -0.6806    0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3731   -0.0008   -0.8517 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3567    1.3800   -0.8574 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0620   -0.8373    1.9827 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8127    3.3372    0.0857 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  1  0
  7  3  1  0
  7  8  1  0
  7  9  1  0
  6 10  1  0
  5 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 23 27  1  0
 19 28  2  0
M  END
>  <MOL_ID>
molbank-2024-M1809-s002-mod

>  <DOI>
10.3390/M1809

$$$$

File : molbank-2024-M1808-s002.mol

104114  0  0  0  0  0  0  0  0999 V2000
    2.7012    0.4964    6.9268 C      0
    1.4018    0.0876    7.2086 C      0
    1.0230    0.2879    8.0345 H      0
    0.6713   -0.6108    6.2748 C      0
   -0.1997   -0.8673    6.4777 H      0
    1.1948   -0.9337    5.0683 C      0
    0.6938   -1.4208    4.4532 H      0
    2.4615   -0.5370    4.7640 C      0
    2.8205   -0.7399    3.9301 H      0
    3.2221    0.1651    5.6835 C      0
    4.0899    0.4170    5.4663 H      0
    2.8023    1.4162    9.6830 C      0
    3.1788    0.6532   10.7661 C      0
    3.8967    0.0664   10.6884 H      0
    2.4955    0.7510   11.9788 C      0
    2.7682    0.2408   12.7081 H      0
    1.4293    1.5952   12.0993 C      0
    0.9729    1.6533   12.9063 H      0
    1.0336    2.3499   11.0387 C      0
    0.3005    2.9164   11.1243 H      0
    1.7179    2.2816    9.8212 C      0
    1.4508    2.8131    9.1062 H      0
    3.8533    3.0603    7.6272 C      0
    2.9314    3.5613    6.7028 C      0
    2.3175    2.9791    6.3160 H      0
    2.9030    4.8936    6.3493 C      0
    2.2820    5.1934    5.7247 H      0
    3.7792    5.7701    6.9073 C      0
    3.7539    6.6705    6.6759 H      0
    4.7072    5.3088    7.8237 C      0
    5.3062    5.9121    8.2010 H      0
    4.7757    3.9737    8.1981 C      0
    5.8060    3.6656    9.1950 C      0
    6.1516    4.3179    9.5596 H      0
    7.2160    2.5123   10.6804 C      0
    7.6257    3.3879   10.7661 H      0
    7.9155    1.8729   10.4744 H      0
    6.5662    2.1368   11.9852 C      0
    5.5074    2.8546   12.4782 C      0
    5.1894    3.5871   12.0010 H      0
    4.8996    2.5021   13.6847 C      0
    4.1581    2.9718   13.9891 H      0
    5.3961    1.4743   14.4044 C      0
    5.0238    1.2612   15.2288 H      0
    6.4338    0.7556   13.9304 C      0
    6.7604    0.0351   14.4171 H      0
    7.0043    1.0878   12.7303 C      0
    7.7153    0.5785   12.4132 H      0
    6.2257    2.5363    9.5732 N      0
    3.7979    1.2979    8.1520 P      0
    5.9286    0.7384    8.4757 Cu     0
    7.0265   -1.2625    9.6759 I      0
   11.5653   -0.4964    8.9266 C      0
   12.8647   -0.0876    8.6449 C      0
   13.2435   -0.2879    7.8189 H      0
   13.5952    0.6108    9.5786 C      0
   14.4662    0.8673    9.3757 H      0
   13.0717    0.9337   10.7851 C      0
   13.5728    1.4208   11.4002 H      0
   11.8050    0.5370   11.0895 C      0
   11.4461    0.7399   11.9234 H      0
   11.0444   -0.1651   10.1700 C      0
   10.1766   -0.4170   10.3872 H      0
   11.4642   -1.4162    6.1705 C      0
   11.0878   -0.6532    5.0874 C      0
   10.3698   -0.0664    5.1650 H      0
   11.7710   -0.7510    3.8746 C      0
   11.4983   -0.2408    3.1453 H      0
   12.8372   -1.5952    3.7541 C      0
   13.2936   -1.6533    2.9472 H      0
   13.2330   -2.3499    4.8147 C      0
   13.9661   -2.9164    4.7291 H      0
   12.5486   -2.2816    6.0322 C      0
   12.8158   -2.8131    6.7472 H      0
   10.4133   -3.0603    8.2262 C      0
   11.3351   -3.5613    9.1506 C      0
   11.9490   -2.9791    9.5374 H      0
   11.3635   -4.8936    9.5041 C      0
   11.9845   -5.1934   10.1288 H      0
   10.4873   -5.7701    8.9461 C      0
   10.5126   -6.6705    9.1775 H      0
    9.5593   -5.3088    8.0298 C      0
    8.9603   -5.9121    7.6524 H      0
    9.4908   -3.9737    7.6553 C      0
    8.4605   -3.6656    6.6584 C      0
    8.1149   -4.3179    6.2938 H      0
    7.0505   -2.5123    5.1730 C      0
    6.6408   -3.3879    5.0874 H      0
    6.3511   -1.8729    5.3791 H      0
    7.7004   -2.1368    3.8682 C      0
    8.7591   -2.8546    3.3752 C      0
    9.0772   -3.5871    3.8524 H      0
    9.3669   -2.5021    2.1687 C      0
   10.1084   -2.9718    1.8644 H      0
    8.8704   -1.4743    1.4490 C      0
    9.2427   -1.2612    0.6246 H      0
    7.8327   -0.7556    1.9230 C      0
    7.5062   -0.0351    1.4363 H      0
    7.2622   -1.0878    3.1231 C      0
    6.5512   -0.5785    3.4402 H      0
    8.0408   -2.5363    6.2802 N      0
   10.4687   -1.2979    7.7014 P      0
    8.3379   -0.7384    7.3777 Cu     0
    7.2401    1.2625    6.1775 I      0
  1  2  1
  1 10  1
  1 50  1
  2  3  1
  2  4  1
  4  5  1
  4  6  1
  6  7  1
  6  8  1
  8  9  1
  8 10  1
 10 11  1
 12 13  1
 12 21  1
 12 50  1
 13 14  1
 13 15  1
 15 16  1
 15 17  1
 17 18  1
 17 19  1
 19 20  1
 19 21  1
 21 22  1
 23 24  1
 23 32  1
 23 50  1
 24 25  1
 24 26  1
 26 27  1
 26 28  1
 28 29  1
 28 30  1
 30 31  1
 30 32  1
 32 33  1
 33 34  1
 33 49  1
 35 36  1
 35 37  1
 35 38  1
 35 49  1
 38 39  1
 38 47  1
 39 40  1
 39 41  1
 41 42  1
 41 43  1
 43 44  1
 43 45  1
 45 46  1
 45 47  1
 47 48  1
 49 51  1
 50 51  1
 51 52  1
 51104  1
 52103  1
 53 54  1
 53 62  1
 53102  1
 54 55  1
 54 56  1
 56 57  1
 56 58  1
 58 59  1
 58 60  1
 60 61  1
 60 62  1
 62 63  1
 64 65  1
 64 73  1
 64102  1
 65 66  1
 65 67  1
 67 68  1
 67 69  1
 69 70  1
 69 71  1
 71 72  1
 71 73  1
 73 74  1
 75 76  1
 75 84  1
 75102  1
 76 77  1
 76 78  1
 78 79  1
 78 80  1
 80 81  1
 80 82  1
 82 83  1
 82 84  1
 84 85  1
 85 86  1
 85101  1
 87 88  1
 87 89  1
 87 90  1
 87101  1
 90 91  1
 90 99  1
 91 92  1
 91 93  1
 93 94  1
 93 95  1
 95 96  1
 95 97  1
 97 98  1
 97 99  1
 99100  1
101103  1
102103  1
103104  1
M  END
>  <MOL_ID>
molbank-2024-M1808-s002

>  <DOI>
10.3390/M1808

$$$$

File : molbank-2024-M1808-s002-mod.mol

104114  0  0  0  0  0  0  0  0999 V2000
   -0.4099    1.4431   -0.8376 C      0
   -0.9331    2.3789   -1.9290 C      0
   -0.6184    3.4001   -1.7136 H      0
   -0.3699    1.9469   -3.2844 C      0
    0.7188    1.9934   -3.2570 H      0
   -0.8116    0.5136   -3.5868 C      0
   -0.4104    0.2058   -4.5523 H      0
   -0.2884   -0.4223   -2.4953 C      0
    0.8002   -0.3758   -2.4679 H      0
   -0.8516    0.0097   -1.1399 C      0
   -0.4789   -0.6570   -0.3624 H      0
   -0.8619    3.7494    0.2830 C      0
   -2.1044    4.2236   -0.4735 C      0
   -2.9755    4.1523    0.1777 H      0
   -1.9117    5.6772   -0.9103 C      0
   -2.7969    6.0149   -1.4493 H      0
   -1.6994    6.5566    0.3235 C      0
   -2.5706    6.4853    0.9748 H      0
   -0.4570    6.0825    1.0801 C      0
   -0.3057    6.7090    1.9591 H      0
   -0.6496    4.6289    1.5169 C      0
   -1.5208    4.5576    2.1681 H      0
    0.1667    1.1279    1.8990 C      0
    1.1666    0.3735    1.0282 C      0
    1.7006    1.0624    0.3739 H      0
    2.2331   -0.3043    1.9089 C      0
    2.9000   -0.8865    1.2815 H      0
    3.0094    0.8129    2.6096 C      0
    3.3893    1.5148    1.8689 H      0
    2.0451    1.5306    3.5530 C      0
    2.5835    2.3192    4.0844 H      0
    0.8680    2.1527    2.7953 C      0
   -0.0776    2.6614    3.8845 C      0
    0.4971    3.2562    4.6009 H      0
   -1.9296    4.1096    4.4306 C      0
   -1.7593    3.5625    5.3579 H      0
   -2.9912    4.0860    4.1846 H      0
   -1.4786    5.5612    4.6048 C      0
   -2.2802    6.2124    5.7336 C      0
   -2.1113    5.6657    6.6614 H      0
   -1.8292    7.6640    5.9077 C      0
   -2.4003    8.1279    6.7120 H      0
   -0.3396    7.6971    6.2552 C      0
   -0.1707    7.1504    7.1830 H      0
    0.4620    7.0459    5.1264 C      0
    1.5233    7.0694    5.3739 H      0
    0.0110    5.5943    4.9523 C      0
    0.1799    5.0476    5.8800 H      0
   -1.1626    3.4859    3.3469 N      0
   -1.0976    1.9707    0.8176 P      0
   -2.0870    2.6312    2.3812 Cu     0
   -3.9786    3.6190    1.8532 I      0
   -8.1580    1.5612    3.7528 C      0
   -8.3336    2.9543    4.3606 C      0
   -8.4275    3.6900    3.5618 H      0
   -9.5948    2.9778    5.2264 C      0
   -9.7199    3.9702    5.6593 H      0
  -10.8123    2.6407    4.3632 C      0
  -10.9062    3.3764    3.5644 H      0
  -10.6367    1.2476    3.7555 C      0
  -11.5040    1.0075    3.1406 H      0
   -9.3754    1.2242    2.8897 C      0
   -9.4694    1.9598    2.0909 H      0
   -6.4401   -0.2647    3.1807 C      0
   -7.3061   -0.5475    4.4100 C      0
   -8.3493   -0.3348    4.1762 H      0
   -7.1622   -2.0179    4.8079 C      0
   -7.4859   -2.6511    3.9819 H      0
   -5.6979   -2.3164    5.1359 C      0
   -5.5954   -3.3639    5.4194 H      0
   -4.8319   -2.0336    3.9067 C      0
   -5.1556   -2.6669    3.0807 H      0
   -4.9759   -0.5633    3.5088 C      0
   -4.3589   -0.3618    2.6331 H      0
   -7.4086    2.0998    1.1061 C      0
   -8.9148    2.2363    1.3019 C      0
   -9.1352    3.0133    2.0354 H      0
   -9.5936    2.6766   -0.0075 C      0
   -9.1461    3.6056   -0.3482 H      0
   -9.3630    1.5717   -1.0389 C      0
   -9.8892    1.8146   -1.9610 H      0
   -7.8618    1.4898   -1.3089 C      0
   -7.5106    2.4545   -1.6847 H      0
   -7.0776    1.1383   -0.0381 C      0
   -5.6097    1.2627   -0.4483 C      0
   -5.4031    2.3132   -0.6852 H      0
   -4.5513   -0.6404    0.6477 C      0
   -5.5362   -1.0972    0.5505 H      0
   -4.1177   -0.9130    1.6098 H      0
   -3.6447   -1.1383   -0.4798 C      0
   -3.5717   -2.6660   -0.4385 C      0
   -4.5714   -3.0811   -0.5660 H      0
   -2.6651   -3.1639   -1.5659 C      0
   -2.6131   -4.2522   -1.5365 H      0
   -3.2349   -2.7167   -2.9137 C      0
   -4.2346   -3.1319   -3.0412 H      0
   -3.3079   -1.1890   -2.9549 C      0
   -3.7138   -0.8705   -3.9151 H      0
   -4.2145   -0.6912   -1.8275 C      0
   -5.2143   -1.1063   -1.9550 H      0
   -4.6773    0.8035    0.5654 N      0
   -6.6161    1.5326    2.6944 P      0
   -4.8038    1.5736    1.9342 Cu     0
   -3.2459    1.0676    3.4042 I      0
  1  2  1
  1 10  1
  1 50  1
  2  3  1
  2  4  1
  4  5  1
  4  6  1
  6  7  1
  6  8  1
  8  9  1
  8 10  1
 10 11  1
 12 13  1
 12 21  1
 12 50  1
 13 14  1
 13 15  1
 15 16  1
 15 17  1
 17 18  1
 17 19  1
 19 20  1
 19 21  1
 21 22  1
 23 24  1
 23 32  1
 23 50  1
 24 25  1
 24 26  1
 26 27  1
 26 28  1
 28 29  1
 28 30  1
 30 31  1
 30 32  1
 32 33  1
 33 34  1
 33 49  1
 35 36  1
 35 37  1
 35 38  1
 35 49  1
 38 39  1
 38 47  1
 39 40  1
 39 41  1
 41 42  1
 41 43  1
 43 44  1
 43 45  1
 45 46  1
 45 47  1
 47 48  1
 49 51  1
 50 51  1
 51 52  1
 51104  1
 52103  1
 53 54  1
 53 62  1
 53102  1
 54 55  1
 54 56  1
 56 57  1
 56 58  1
 58 59  1
 58 60  1
 60 61  1
 60 62  1
 62 63  1
 64 65  1
 64 73  1
 64102  1
 65 66  1
 65 67  1
 67 68  1
 67 69  1
 69 70  1
 69 71  1
 71 72  1
 71 73  1
 73 74  1
 75 76  1
 75 84  1
 75102  1
 76 77  1
 76 78  1
 78 79  1
 78 80  1
 80 81  1
 80 82  1
 82 83  1
 82 84  1
 84 85  1
 85 86  1
 85101  1
 87 88  1
 87 89  1
 87 90  1
 87101  1
 90 91  1
 90 99  1
 91 92  1
 91 93  1
 93 94  1
 93 95  1
 95 96  1
 95 97  1
 97 98  1
 97 99  1
 99100  1
101103  1
102103  1
103104  1
M  END
>  <MOL_ID>
molbank-2024-M1808-s002-mod

>  <DOI>
10.3390/M1808

$$$$

File : molbank-2024-M1806-s002.mol

 29 30  0  0  0  0  0  0  0  0999 V2000
    6.4559   -9.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4559   -9.5331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8959   -9.7871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3358   -9.5331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3358   -9.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8959   -8.7711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7758   -8.7711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2157   -9.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2157   -9.5331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7758   -9.7871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0160   -9.7871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0259  -10.4676    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   11.6532   -9.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6532   -9.5331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0931   -9.7871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5331   -9.5331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5331   -9.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0931   -8.7711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0931   -8.2631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9730   -8.7711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4130   -9.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4130   -9.5331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9730   -9.7871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8959   -8.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8959   -8.2631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8959   -8.2631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2132   -9.7871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2132   -9.7871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2132   -9.7871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6 24  1  0
  7  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
  4 10  1  0
  2 11  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 18 19  1  0
 20 17  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 16 23  1  0
 14 27  1  0
 24 25  2  0
 24 26  1  0
 27 28  2  0
 27 29  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  24  25  26
M  SBL   1  1   7
M  SMT   1 ^COOH
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  3  27  28  29
M  SBL   2  1  26
M  SMT   2 ^COOH
M  END
>  <MOL_ID>
molbank-2024-M1806-s002

>  <DOI>
10.3390/M1806

$$$$

File : molbank-2024-M1806-s002-mod.mol

 29 30  0  0  0  0  0  0  0  0999 V2000
    2.9056    3.9040   -0.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9740    3.0947   -0.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7549    1.7750    0.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4655    1.2520    0.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3937    2.0538   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6110    3.3861   -0.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0187    1.5265    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9907   -0.4774    1.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3005   -0.0486    0.7011 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2377    3.5948   -0.0484 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2377   10.5285    6.0754 I   0  0  0  0  0  0  0  0  0  0  0  0
   18.7515   20.3185   11.4927 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5726   19.5718   11.4968 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6375   18.1791   11.4902 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8688   17.5367   11.4691 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0357   18.2820   11.4620 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9743   19.6715   11.4753 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1228   20.3982   11.4717 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3902   17.6191   11.4376 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2559   16.1553   11.8642 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0991   15.5285   11.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8872   16.1779   11.4616 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4676    4.2455   -0.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6604    3.7950   -0.7228 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6761    5.5285   -1.0908 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2620   20.2537   11.5142 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2377   19.6009   11.5178 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2031   21.5995   11.5260 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6 24  1  0
  7  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
  4 10  1  0
  2 11  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 18 19  1  0
 20 17  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 16 23  1  0
 14 27  1  0
 24 25  2  0
 24 26  1  0
 27 28  2  0
 27 29  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  24  25  26
M  SBL   1  1   7
M  SMT   1 ^COOH
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  3  27  28  29
M  SBL   2  1  26
M  SMT   2 ^COOH
M  END
>  <MOL_ID>
molbank-2024-M1806-s002-mod

>  <DOI>
10.3390/M1806

$$$$

File : molbank-2024-M1805-s002.mol

 47 52  0  0  0  0  0  0  0  0999 V2000
   -0.3401    1.9637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3401    1.1837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3354    0.7937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0109    1.1837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0109    1.9637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3354    2.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6841    0.7950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3596    1.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6105    1.9236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6266    2.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3916    2.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1407    1.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1246    1.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7346    0.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5147    0.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1246   -0.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0097    2.4168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0097    3.1968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5613    2.9683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9236   -0.7893    0.0000 Sc  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3230   -1.6018    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7189   -2.3159    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4373   -1.9490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3322   -2.0760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4492   -2.8472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2479   -3.1968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7959   -2.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3447   -1.3162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4839   -2.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2568   -2.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5953   -1.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0316   -0.9466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0132    0.7950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2642    0.0565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2802   -0.5300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0453   -0.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7185   -0.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7185   -1.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3916   -0.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7943    0.3603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7783    0.9469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3883    1.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3883    2.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0638    2.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4842    0.0565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4842   -0.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8742   -0.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  9  8  1  0
 10  9  2  0
 11 10  1  0
 11 12  2  0
 13 12  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
  8 13  2  0
  9 17  1  0
 17 18  1  0
 17 19  1  0
  7 20  1  0
 20 21  1  0
 20 22  1  0
  3 20  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 23  1  0
 20 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 28  1  0
  2 33  1  0
 34 33  2  0
 35 34  1  0
 36 35  2  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 36 40  1  0
 40 41  2  0
 33 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  1  0
 34 45  1  0
 45 46  1  0
 45 47  1  0
M  END
>  <MOL_ID>
molbank-2024-M1805-s002

>  <DOI>
10.3390/M1805

$$$$

File : molbank-2024-M1805-s002-mod.mol

 47 52  0  0  0  0  0  0  0  0999 V2000
   -0.3401    1.9637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3401    1.1837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3354    0.7937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0109    1.1837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0109    1.9637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3354    2.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6841    0.7950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3596    1.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6105    1.9236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6266    2.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3916    2.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1407    1.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1246    1.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7346    0.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5147    0.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1246   -0.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0097    2.4168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0097    3.1968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5613    2.9683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9236   -0.7893    0.0000 Sc  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3230   -1.6018    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7189   -2.3159    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4373   -1.9490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3322   -2.0760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4492   -2.8472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2479   -3.1968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7959   -2.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3447   -1.3162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4839   -2.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2568   -2.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5953   -1.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0316   -0.9466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0132    0.7950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2642    0.0565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2802   -0.5300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0453   -0.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7185   -0.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7185   -1.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3916   -0.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7943    0.3603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7783    0.9469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3883    1.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3883    2.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0638    2.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4842    0.0565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4842   -0.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8742   -0.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  9  8  1  0
 10  9  2  0
 11 10  1  0
 11 12  2  0
 13 12  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
  8 13  2  0
  9 17  1  0
 17 18  1  0
 17 19  1  0
  7 20  1  0
 20 21  1  0
 20 22  1  0
  3 20  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 23  1  0
 20 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 28  1  0
  2 33  1  0
 34 33  2  0
 35 34  1  0
 36 35  2  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 36 40  1  0
 40 41  2  0
 33 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  1  0
 34 45  1  0
 45 46  1  0
 45 47  1  0
M  END
>  <MOL_ID>
molbank-2024-M1805-s002-mod

>  <DOI>
10.3390/M1805

$$$$

File : molbank-2024-M1804-s004.mol

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
  8  9  2  0  0  0  0
M  END
>  <MOL_ID>
molbank-2024-M1804-s004

>  <DOI>
10.3390/M1804

$$$$

File : molbank-2024-M1804-s004-mod.mol

 13 13  0  0  0  0  0  0  0  0999 V2000
   -1.2445   -2.1114    0.0031 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4464   -2.8314    0.0112 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4247   -4.1789    0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2469   -4.8339   -0.0115 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8933   -5.0587    0.0136 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2662   -0.7638    0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3285   -0.1731    0.0243 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0169    1.3915    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1702    2.0945    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3776    1.4190   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4034    0.0357   -0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2235   -0.6793   -0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
  8  9  2  0  0  0  0
M  END
>  <MOL_ID>
molbank-2024-M1804-s004-mod

>  <DOI>
10.3390/M1804

$$$$

File : molbank-2024-M1804-s003.mol

 21 22  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  1  7  1  0  0  0  0
  1  8  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  7 13  1  0  0  0  0
  7  9  2  0  0  0  0
  5 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 16 17  2  0  0  0  0
M  END
>  <MOL_ID>
molbank-2024-M1804-s003

>  <DOI>
10.3390/M1804

$$$$

File : molbank-2024-M1804-s003-mod.mol

 21 22  0  0  0  0  0  0  0  0999 V2000
   -1.2662   -0.7638    0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2445   -2.1114    0.0031 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4464   -2.8314    0.0112 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4247   -4.1789    0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2469   -4.8339   -0.0115 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8933   -5.0587    0.0136 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3285   -0.1731    0.0243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0169    1.3915    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1702    2.0945    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3776    1.4190   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4034    0.0357   -0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2235   -0.6793   -0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2252   -6.1815   -0.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2677   -6.8060   -0.0119 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0662   -6.8996   -0.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2656   -6.1852   -0.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4677   -6.8619   -0.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4863   -8.2454   -0.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012   -8.9595   -0.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0922   -8.2955   -0.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  1  7  1  0  0  0  0
  1  8  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  7 13  1  0  0  0  0
  7  9  2  0  0  0  0
  5 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 16 17  2  0  0  0  0
M  END
>  <MOL_ID>
molbank-2024-M1804-s003-mod

>  <DOI>
10.3390/M1804

$$$$

File : molbank-2024-M1804-s002.mol

 21 22  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  1  7  1  0  0  0  0
  1  8  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  7 13  1  0  0  0  0
  7  9  2  0  0  0  0
  3 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 16 17  2  0  0  0  0
M  END
>  <MOL_ID>
molbank-2024-M1804-s002

>  <DOI>
10.3390/M1804

$$$$

File : molbank-2024-M1804-s002-mod.mol

 21 22  0  0  0  0  0  0  0  0999 V2000
    2.5148    1.0618   -0.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7082    1.6846   -0.2582 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8848    0.9748    0.0146 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1848    0.6294    1.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3753    0.0631    1.5628 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0538    0.9100    2.5365 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2731    1.8109   -0.4801 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4593   -0.1157    0.1042 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0355    1.1689   -0.4125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1189    1.8725   -0.6871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0528    3.2142   -1.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1708    3.8565   -1.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3332    3.1633   -0.8202 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7167    0.6373   -0.9906 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6814   -0.0680   -0.7701 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4558    1.1250   -2.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1437    1.2894   -2.8087 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9072    1.7493   -4.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9668    2.0381   -4.9292 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2696    1.8724   -4.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5202    1.4180   -3.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  1  7  1  0  0  0  0
  1  8  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  7 13  1  0  0  0  0
  7  9  2  0  0  0  0
  3 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 16 17  2  0  0  0  0
M  END
>  <MOL_ID>
molbank-2024-M1804-s002-mod

>  <DOI>
10.3390/M1804

$$$$

File : molbank-2024-M1803-s002.mol

 10 11  0  0  0  0  0  0  0  0999 V2000
   -0.3329   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3329    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0473    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7617    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7617   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0473   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4515   -0.6674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9367    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4515    0.6674    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7617    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  1  7  1  0
  7  8  1  0
  8  9  1  0
  9  2  1  0
  8 10  2  0
M  END
>  <MOL_ID>
molbank-2024-M1803-s002

>  <DOI>
10.3390/M1803

$$$$

File : molbank-2024-M1803-s002-mod.mol

 10 11  0  0  0  0  0  0  0  0999 V2000
    1.2107   -0.7296   -0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3798    0.0372   -0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3620    1.4169   -0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1584    2.0978    0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0165    1.3687    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2502   -2.0895   -0.0371 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5401   -2.7278    0.4969 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7429   -1.1116    0.0055 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8626   -3.6826   -0.5049 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  1  7  1  0
  7  8  1  0
  8  9  1  0
  9  2  1  0
  8 10  2  0
M  END
>  <MOL_ID>
molbank-2024-M1803-s002-mod

>  <DOI>
10.3390/M1803

$$$$

File : molbank-2024-M1802-s002.mol

 21 22  0  0  0  0  0  0  0  0999 V2000
   -1.6891    2.1452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6891    1.3652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0136    0.9752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3380    1.3652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3380    2.1452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0136    2.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3374    2.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0129    2.1452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0129    1.3652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6884    0.9752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6884    0.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0129   -0.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0129   -0.9748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6884   -1.3648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3639   -0.9748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3639   -0.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6884   -2.1448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3639   -2.5348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0129   -2.5348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3639    1.3652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3646    2.5352    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 14 17  1  0
 17 18  2  0
 17 19  1  0
 10 20  2  0
  1 21  1  0
M  CHG  2  17   1  19  -1
M  END
>  <MOL_ID>
molbank-2024-M1802-s002

>  <DOI>
10.3390/M1802

$$$$

File : molbank-2024-M1802-s002-mod.mol

 21 22  0  0  0  0  0  0  0  0999 V2000
   -9.1700    9.3226    1.2990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7791    9.6672    0.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1814    9.3362   -1.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9728    8.6657   -1.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3661    8.3163    0.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9626    8.6467    1.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0509    7.5806    0.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3100    6.0728    0.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0315    5.3576    0.0574 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0132    4.0100    0.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7229    3.2882    0.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7005    1.8927    0.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4931    1.2253    0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3062    1.9364    0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3214    3.3198    0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5220    3.9994    0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0144    1.2138    0.0087 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0320    1.8371    0.0021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0575    3.3880    0.0515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9202    9.7374    2.8085 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 14 17  1  0
 17 18  2  0
 17 19  1  0
 10 20  2  0
  1 21  1  0
M  CHG  2  17   1  19  -1
M  END
>  <MOL_ID>
molbank-2024-M1802-s002-mod

>  <DOI>
10.3390/M1802

$$$$

File : molbank-2024-M1801-s002.mol

 37 39  0  0  0  0  0  0  0  0999 V2000
   -0.3159    9.1111    7.5329 I      0
   -4.9658   12.0917   11.8597 I      0
   -2.7082    7.9269    9.3045 F      0
   -4.5051    9.0381   10.9205 F      0
   -0.7956   12.1617    8.4761 F      0
   -2.5791   13.2738   10.1034 F      0
   -1.7107    9.9952    8.8313 C      0
   -2.6732    9.2527    9.4828 C      0
   -1.7132   11.3696    9.0630 C      0
   -3.5987   11.1825   10.5639 C      0
   -3.5874    9.8305   10.3266 C      0
   -2.6285   11.9512    9.9054 C      0
    5.8271    7.8373    2.4554 S      0
    6.5285    6.6759    1.5739 N      0
    4.6754    5.5916    2.4992 N      0
    1.5548    8.0427    5.7425 N      0
    6.8632    2.0114   -0.4310 N      0
    6.1662    4.3112    0.9716 C      0
    2.6797    6.3006    4.5364 C      0
    2.7644    5.3757    4.3362 H      0
    3.5132    7.2446    3.9397 C      0
    1.7291    6.7525    5.4238 C      0
    1.1625    6.1103    5.8346 H      0
    5.3543    3.1805    1.0011 C      0
    4.5483    3.1765    1.5035 H      0
    7.3290    4.2589    0.2527 C      0
    7.9118    5.0082    0.2213 H      0
    2.3590    8.9097    5.1626 C      0
    2.2650    9.8271    5.3936 H      0
    5.7778    5.5657    1.6919 C      0
    7.6397    3.1063   -0.4240 C      0
    8.4515    3.0823   -0.9167 H      0
    4.5799    6.8043    2.9990 C      0
    3.3261    8.5723    4.2430 C      0
    3.8534    9.2438    3.8270 H      0
    5.7410    2.0638    0.2850 C      0
    5.1802    1.2978    0.3053 H      0
  1  7  1
  2 10  1
  3  8  1
  4 11  1
  5  9  1
  6 12  1
  7  8  1
  7  9  1
  8 11  1
  9 12  1
 10 11  1
 10 12  1
 13 14  1
 13 33  1
 14 30  1
 15 30  1
 15 33  1
 16 22  1
 16 28  1
 17 31  1
 17 36  1
 18 24  1
 18 26  1
 18 30  1
 19 20  1
 19 21  1
 19 22  1
 21 33  1
 21 34  1
 22 23  1
 24 25  1
 24 36  1
 26 27  1
 26 31  1
 28 29  1
 28 34  1
 31 32  1
 34 35  1
 36 37  1
M  END
>  <MOL_ID>
molbank-2024-M1801-s002

>  <DOI>
10.3390/M1801

$$$$

File : molbank-2024-M1801-s002-mod.mol

 37 39  0  0  0  0  0  0  0  0999 V2000
    1.3874    4.2171    0.0115 I      0
    0.7714   -2.6727    1.2297 I      0
   -0.6735    1.9769    1.1615 F      0
    0.6569   -0.4552   -1.1490 F      0
    3.4692    2.0328    1.2292 F      0
    2.8323   -0.4325    0.0797 F      0
    1.4167    2.0553   -0.0004 C      0
   -0.0187    1.5258    0.0104 C      0
    2.1567    1.5485    1.2391 C      0
    0.7421   -0.5109    1.2415 C      0
    0.0021   -0.0041    0.0020 C      0
    2.1775    0.0187    1.2307 C      0
   14.8233   14.1598    6.8465 S      0
   13.0376   14.2995    6.7929 N      0
   13.4760   12.3857    8.2227 N      0
   18.0878   10.2116    8.8169 N      0
    8.4692   11.9702    7.1666 N      0
   11.1745   12.8930    7.5772 C      0
   17.2845   12.3943    8.0479 C      0
   17.4308   13.1727    7.2990 H      0
   15.8669   11.8284    7.9270 C      0
   18.2982   11.2703    7.8212 C      0
   18.1666   10.8590    6.8204 H      0
   10.2956   13.4353    6.4467 C      0
   10.5648   14.4714    6.2415 H      0
   10.7496   11.4577    7.8997 C      0
   10.9069   10.8264    7.0251 H      0
   16.7496    9.6207    8.6890 C      0
   16.6253    9.2171    7.6842 H      0
   12.6397   12.9058    7.1368 C      0
    9.2675   11.4430    8.2807 C      0
    9.1133   12.0634    9.1635 H      0
   14.8489   12.9343    8.2126 C      0
   15.6887   10.6947    8.9406 C      0
   15.8029   11.0883    9.9506 H      0
    8.8266   13.3632    6.8698 C      0
    8.6745   13.9746    7.7593 H      0
  1  7  1
  2 10  1
  3  8  1
  4 11  1
  5  9  1
  6 12  1
  7  8  1
  7  9  1
  8 11  1
  9 12  1
 10 11  1
 10 12  1
 13 14  1
 13 33  1
 14 30  1
 15 30  1
 15 33  1
 16 22  1
 16 28  1
 17 31  1
 17 36  1
 18 24  1
 18 26  1
 18 30  1
 19 20  1
 19 21  1
 19 22  1
 21 33  1
 21 34  1
 22 23  1
 24 25  1
 24 36  1
 26 27  1
 26 31  1
 28 29  1
 28 34  1
 31 32  1
 34 35  1
 36 37  1
M  END
>  <MOL_ID>
molbank-2024-M1801-s002-mod

>  <DOI>
10.3390/M1801

$$$$

File : molbank-2024-M1800-s002.mol

 48 52  0  0  0  0  0  0  0  0999 V2000
   -5.6716   -0.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3861   -1.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3861   -1.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6716   -2.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9571   -1.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9571   -1.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1005   -0.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8150   -1.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8150   -1.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1005   -2.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5295   -2.3542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2427   -0.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2427    0.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9571    0.5333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6716    0.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5282   -1.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8137   -0.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8137    0.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5282    0.5333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0992    0.5333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0992    1.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8137    1.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5282    1.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2304    2.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5295   -0.7042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6716   -1.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2427   -1.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5282   -0.2917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1005   -3.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2427    0.9458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5282    2.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2304    3.1792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4682    2.0385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7537    2.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0392    2.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6753    2.4510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3897    2.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1042    2.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8187    2.0385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5331    2.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8137    0.9458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2476    2.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9621    2.4510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6766    2.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3910    2.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1055    2.0385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8175    2.4495    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.5295    2.8606    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
 47 48  2  0
 46 47  2  0
 45 46  1  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  2  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10  3  1  0
  9 11  1  0
  6 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15  1  1  0
 12 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 13  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 19  1  0
 22 24  1  0
  8 25  2  0
  1 26  1  1
 12 27  1  1
 19 28  1  1
 10 29  1  0
 13 30  1  6
 22 31  1  1
 24 32  2  0
 24 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 40 39  1  0
 18 41  1  1
 40 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
M  CHG  2  47   1  48  -1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  46  47  48
M  SBL   1  1   3
M  SMT   1 N3
M  SBV   1   3   -0.7145    0.4125
M  END
>  <MOL_ID>
molbank-2024-M1800-s002

>  <DOI>
10.3390/M1800

$$$$

File : molbank-2024-M1800-s002-mod.mol

 48 52  0  0  0  0  0  0  0  0999 V2000
    0.6558   -0.5076    0.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8191    0.4270   -0.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6448    1.8290   -0.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3530    2.3605   -0.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7575    1.5085   -0.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6570    0.1735   -0.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0554   -0.1042   -0.3574 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1657    0.7482   -0.5153 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0138    2.1500   -0.3929 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7752    2.6810   -0.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0977    2.9663   -0.4604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9125   -0.6531   -0.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6019   -1.6871   -1.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4507   -2.5662   -0.9547 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8298   -1.7592   -0.7798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0667    0.2340   -0.8263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3162   -0.6122   -1.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0935   -1.7460   -2.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8238   -2.5266   -1.7716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1409   -1.1844   -3.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0813   -2.2857   -4.4809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0553   -3.3680   -4.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5411   -3.5676   -2.8317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8755   -3.1373   -5.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2702    0.2707   -0.7437 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7441   -0.9190    1.5428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3157   -1.3218    0.9510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0342   -3.1237   -0.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6292    4.1778   -0.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1014   -0.9504   -2.7002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6879   -4.7121   -4.6869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7471   -3.1082   -4.7247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0853   -2.9655   -6.4884 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9502   -2.7436   -7.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4596   -2.5802   -8.8211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2520   -1.3945   -8.9128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7793   -1.1473  -10.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6061    0.1399  -10.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7516    1.2507   -9.9192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4282    2.5087   -9.8782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2904   -2.7122   -1.8628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4214    3.6197   -9.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4895    3.7267  -10.6516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5002    4.7411  -10.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4380    4.7654  -11.6746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3117    5.1685  -12.8669 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0120    6.0916  -13.4339 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.2877    7.0147  -14.0008 N   0  5  0  0  0  0  0  0  0  0  0  0
 47 48  2  0
 46 47  2  0
 45 46  1  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  2  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10  3  1  0
  9 11  1  0
  6 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15  1  1  0
 12 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 13  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 19  1  0
 22 24  1  0
  8 25  2  0
  1 26  1  0
 12 27  1  0
 19 28  1  0
 10 29  1  0
 13 30  1  0
 22 31  1  0
 24 32  2  0
 24 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 40 39  1  0
 18 41  1  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
M  CHG  2  47   1  48  -1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  46  47  48
M  SBL   1  1   3
M  SMT   1 N3
M  SBV   1   3   -0.7145    0.4125
M  END
>  <MOL_ID>
molbank-2024-M1800-s002-mod

>  <DOI>
10.3390/M1800

$$$$

File : molbank-2024-M1799-s002.mol

 22 25  0  0  0  0  0  0  0  0999 V2000
    1.0162   -1.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2001   -0.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1461   -1.7415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4561   -2.3011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1745   -1.9013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5759   -0.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9529   -1.8997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3274   -0.5606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7272    0.1578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5054   -0.5735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2130   -0.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2925    0.8589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6823    1.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5069    1.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9417    0.8589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5518    0.1578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3801   -0.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9417   -0.0721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6991    0.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8949    0.9006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    0.2963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9125    2.3011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  1
  3  4  1  0
  4  5  1  0
  5  1  2  0
  1  6  1  0
  3  7  2  0
  9  8  1  0
 10  8  1  1
 10  2  1  0
 10 11  1  0
 11  2  1  0
  9 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16  9  1  0
  6 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21  6  1  0
 14 22  1  0
M  END
>  <MOL_ID>
molbank-2024-M1799-s002

>  <DOI>
10.3390/M1799

$$$$

File : molbank-2024-M1799-s002-mod.mol

 22 25  0  0  0  0  0  0  0  0999 V2000
    1.0009   -2.6283    2.7361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1530   -2.0182    1.6465 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3687   -2.9871    0.5078 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2055   -3.8996    1.0438 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5110   -3.6875    2.1878 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2030   -2.1329    4.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0958   -2.9533   -0.6113 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0184    1.5028    0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0228   -0.5218    1.4416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1793   -1.3466    1.9154 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1693    2.2102    0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1505    3.5924    0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0559    4.2672    0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2435    3.5598    0.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2248    2.1776    0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0297   -2.8312    4.9942 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2142   -2.3626    6.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5822   -1.2036    6.6929 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7613   -0.5070    5.8239 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5729   -0.9609    4.5349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0763    5.7740    0.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  2  0
  1  6  1  0
  3  7  2  0
  9  8  1  0
 10  8  1  0
 10  2  1  0
 10 11  1  0
 11  2  1  0
  9 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16  9  1  0
  6 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21  6  1  0
 14 22  1  0
M  END
>  <MOL_ID>
molbank-2024-M1799-s002-mod

>  <DOI>
10.3390/M1799

$$$$

File : molbank-2024-M1798-s002.mol

 57 61  0  0  0  0  0  0  0  0  1 V2000
   11.5051   -7.8345   -1.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4173   -9.2016   -0.9494 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3570   -7.0683   -1.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1673   -9.8011   -0.8711 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1101   -7.6702   -1.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0179   -9.0355   -1.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6636   -9.9820   -0.8172 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7840   -9.4705   -0.5365 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8067  -11.3021   -0.9702 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6927  -10.3516   -0.4877 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1311  -11.5365   -0.7622 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7959  -12.8461   -0.8413 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1413  -13.0594   -0.9830 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1769  -14.0412   -0.8052 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2805  -14.4222   -1.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0481  -14.9479   -0.9166 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7237  -16.3876   -0.9359 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7241  -17.3495   -0.9326 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3938  -16.7792   -0.9689 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3937  -18.6956   -0.9697 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0639  -18.1242   -1.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0637  -19.0832   -1.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1959  -12.0344   -1.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4396  -12.3679   -0.8994 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4746  -11.3968   -0.9737 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7963  -11.8821   -0.9927 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8796  -11.0166   -1.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0035  -13.2510   -0.9714 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1691  -11.5264   -1.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2907  -13.7597   -0.9914 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3746  -12.8973   -1.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6305   -9.3145   -1.0594 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   19.6550  -14.3175   -0.9232 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   24.9730  -13.5304   -1.0545 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.9723   -6.9306   -1.3339 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8398   -5.6437   -0.7436 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6511   -5.4825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8509   -5.5798   -0.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9092   -4.8520   -1.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4353   -5.9715   -1.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5027   -7.3517   -1.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0178   -9.5177   -0.9400 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0791  -10.8938   -0.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7677  -12.3423   -1.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1209  -11.9989   -2.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2939  -13.2776   -1.5958 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1406  -12.5367   -0.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5901  -16.0118   -0.9682 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9971  -18.4348   -1.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8001  -20.1617   -1.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1954  -19.4642   -0.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7907  -17.0437   -0.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2326  -14.9855   -1.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9240  -10.9774   -1.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4535  -14.8584   -0.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0393  -10.8360   -1.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2712  -10.3633   -1.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
  2  7  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 16  1  0  0  0  0
 11 12  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
 16 17  1  0  0  0  0
 13 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 31  2  0  0  0  0
 25 26  1  0  0  0  0
 27 32  1  0  0  0  0
 28 33  1  0  0  0  0
 31 34  1  0  0  0  0
  5 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
  3 40  1  0  0  0  0
  1 41  1  0  0  0  0
  6 42  1  0  0  0  0
  4 43  1  0  0  0  0
  9 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
 19 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 50  1  0  0  0  0
 20 51  1  0  0  0  0
 18 52  1  0  0  0  0
 15 53  1  0  0  0  0
 23 54  1  0  0  0  0
 30 55  1  0  0  0  0
 29 56  1  0  0  0  0
 57 25  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2024-M1798-s002

>  <DOI>
10.3390/M1798

$$$$

File : molbank-2024-M1798-s002-mod.mol

 57 61  0  0  0  0  0  0  0  0  1 V2000
   -5.4970    2.1325    0.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7156    3.2081   -0.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8645    2.2800    0.4522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3089    4.4332   -0.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4577    3.5030    0.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6771    4.5782   -0.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3258    3.0587   -0.1900 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3445    3.9753    0.2151 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6650    1.9957   -0.7253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1889    3.4787   -0.0593 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3353    2.2780   -0.6379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2326    1.4003   -1.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1939    1.7327   -1.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3517    0.1788   -1.5733 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8432    0.6404   -1.6260 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9188   -0.3038   -1.9023 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1900   -1.5699   -2.4362 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1518   -2.4598   -2.6788 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4972   -1.9360   -2.7294 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4226   -3.7074   -3.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7618   -3.1870   -3.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7258   -4.0708   -3.4918 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8097    2.9994   -0.6846 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0823    3.1938   -0.8513 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6861    4.3526   -0.3458 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0705    4.5142   -0.4343 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6123    5.7760   -0.6523 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9105    3.4144   -0.2988 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9827    5.9323   -0.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2797    3.5772   -0.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8155    4.8346   -0.6091 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5686    7.1535   -0.8162 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.2398    1.8378   -0.0194 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.5364    5.0353   -0.7196 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -8.8040    3.6479    0.2930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3473    4.9346   -0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1150    5.1936   -1.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4287    4.9131    0.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9126    5.6784    0.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4725    1.4433    0.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0354    1.1805    0.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1393    5.5300   -0.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7008    5.2715   -0.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2842    0.7485   -1.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4740    0.0337   -0.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2239    1.0027   -1.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6026    0.3072   -2.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3063   -1.2446   -2.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7786   -3.4739   -3.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9350   -5.0471   -3.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3844   -4.4000   -3.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8661   -2.1767   -2.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9087    0.5490   -1.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2019    3.7653   -0.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9325    2.7227   -0.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4042    6.9121   -0.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1425    5.0427    0.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
  2  7  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 16  1  0  0  0  0
 11 12  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
 16 17  1  0  0  0  0
 13 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 31  2  0  0  0  0
 25 26  1  0  0  0  0
 27 32  1  0  0  0  0
 28 33  1  0  0  0  0
 31 34  1  0  0  0  0
  5 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
  3 40  1  0  0  0  0
  1 41  1  0  0  0  0
  6 42  1  0  0  0  0
  4 43  1  0  0  0  0
  9 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
 19 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 50  1  0  0  0  0
 20 51  1  0  0  0  0
 18 52  1  0  0  0  0
 15 53  1  0  0  0  0
 23 54  1  0  0  0  0
 30 55  1  0  0  0  0
 29 56  1  0  0  0  0
 57 25  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2024-M1798-s002-mod

>  <DOI>
10.3390/M1798

$$$$

File : molbank-2024-M1797-s004.mol

 38 25  0  0  0  0  0  0  0  0  3 V2000
    3.9299    3.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8252    2.7638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2079    1.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2266    2.3489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3888    3.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4796    2.8872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9392    3.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7333    3.5937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3416    3.2960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7378    2.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3139    3.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3140    2.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0088    3.7254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4889    2.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1075    2.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9452    2.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1475    1.8329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8253    2.2243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6284    0.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0326    2.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3882    0.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8529    2.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0147    3.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0605    2.6395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0419    7.9398    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
    2.6609    5.7375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7720    5.7374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7342    8.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6231    7.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8454    7.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7342    7.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2391    3.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0207    3.8472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2251    4.1944    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.9513    4.1527    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.9097    5.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2251    5.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7342    6.2930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  4  3  1  6
  6  5  1  0
  8  7  1  0
 10  9  1  0
 12 11  1  1
 14 13  1  1
 16 15  1  0
 18 17  1  6
 20 19  1  1
 22 21  1  1
 24 23  1  0
 26 25  1  0
 27 26  1  0
 38 27  1  0
 31 28  1  0
 31 29  1  0
 31 30  1  0
 38 31  1  0
 35 32  1  1
 34 33  1  6
 37 34  1  0
 36 35  1  0
 38 36  1  1
 38 37  1  0
A   25
BF4
M  END
>  <MOL_ID>
molbank-2024-M1797-s004

>  <DOI>
10.3390/M1797

$$$$

File : molbank-2024-M1797-s004-mod.mol

 38 25  0  0  0  0  0  0  0  0  3 V2000
   -0.0127    1.0858    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7288    1.5792    1.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7034    6.5792    6.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9873    7.0727    7.5256 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4196   12.0727   12.5256 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7034   12.5661   13.7844 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1357   17.5661   18.7844 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4196   18.0595   20.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8518   23.0595   25.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1357   23.5529   26.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5680   28.5529   31.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8518   29.0463   32.5608 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2841   34.0463   37.5608 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5680   34.5397   38.8196 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.0003   39.5397   43.8196 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.2841   40.0332   45.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.7164   45.0332   50.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.0003   45.5266   51.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
   51.4325   50.5266   56.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
   50.7164   51.0200   57.5960 C   0  0  0  0  0  0  0  0  0  0  0  0
   57.1487   56.0200   62.5960 C   0  0  0  0  0  0  0  0  0  0  0  0
   56.4325   56.5134   63.8548 C   0  0  0  0  0  0  0  0  0  0  0  0
   62.8648   61.5134   68.8548 C   0  0  0  0  0  0  0  0  0  0  0  0
   62.1487   62.0068   70.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
   73.6204   71.3915   77.0033 B   0  0  0  0  0  0  0  0  0  0  0  0
   73.4325   69.9994   76.7955 O   0  0  0  0  0  0  0  0  0  0  0  0
   72.4679   69.7036   76.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
   73.1784   67.6935   77.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
   71.9840   67.7593   75.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
   70.7801   67.0068   77.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
   71.8379   67.9674   76.6224 C   0  0  0  0  0  0  0  0  0  0  0  0
   70.5719   71.9488   80.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
   67.8648   67.4790   75.7832 C   0  0  0  0  0  0  0  0  0  0  0  0
   69.5171   68.1431   75.3931 P   0  0  0  0  0  0  0  0  0  0  0  0
   70.4140   71.4551   78.3393 P   0  0  0  0  0  0  0  0  0  0  0  0
   71.3330   69.8810   78.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
   69.9849   68.9421   76.9635 C   0  0  0  0  0  0  0  0  0  0  0  0
   71.4174   69.3814   76.8937 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  4  3  1  0
  6  5  1  0
  8  7  1  0
 10  9  1  0
 12 11  1  0
 14 13  1  0
 16 15  1  0
 18 17  1  0
 20 19  1  0
 22 21  1  0
 24 23  1  0
 26 25  1  0
 27 26  1  0
 38 27  1  0
 31 28  1  0
 31 29  1  0
 31 30  1  0
 38 31  1  0
 35 32  1  0
 34 33  1  0
 37 34  1  0
 36 35  1  0
 38 36  1  0
 38 37  1  0
A   25
BF4
M  END
>  <MOL_ID>
molbank-2024-M1797-s004-mod

>  <DOI>
10.3390/M1797

$$$$

File : molbank-2024-M1797-s003.mol

 35 20  0  0  0  0  0  0  0  0  9 V2000
    6.2500    7.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5416    7.3611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5416    6.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5832    3.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2708    7.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7916    6.3194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6543    5.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7706    4.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1039    3.9933    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.8358    5.8697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1215    5.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0237    4.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5798    4.0979    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.8087    3.2329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7499    2.6666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2357    1.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1666    2.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7485    3.8359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1481    3.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4583    2.5416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8292    3.8666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    2.7916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5222    3.7155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0416    2.9166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0008    2.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5833    2.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6941    1.5652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7499    2.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2605    0.8687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9583    1.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5793    0.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8749    1.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9166    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9583    2.5416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0
  9  4  1  0
  6  5  1  0
  7  6  1  0
  9  7  1  0
  9  8  1  0
 11 10  1  0
 13 11  1  0
 13 12  1  0
 15 14  1  0
 17 16  1  6
 19 18  1  0
 21 20  1  0
 23 22  1  1
 25 24  1  1
 27 26  1  0
 29 28  1  6
 31 30  1  1
 33 32  1  1
 35 34  1  0
A    1
C(CH3)3
A    2
C(CH3)3
A    8
C6H5
A   12
C6H5
M  END
>  <MOL_ID>
molbank-2024-M1797-s003

>  <DOI>
10.3390/M1797

$$$$

File : molbank-2024-M1797-s003-mod.mol

 35 20  0  0  0  0  0  0  0  0  9 V2000
   -0.0127    1.0858    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7034    6.0858    5.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9873    6.5792    6.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5820   13.6545   15.6132 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3910   11.5792   11.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7034   12.0530   12.4754 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3875   11.5845   13.6881 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7627   11.8926   15.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5381   12.8721   14.2726 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.2200   19.0511   24.7997 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7951   18.6545   23.4385 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6159   18.7742   20.6132 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7627   19.3621   22.1131 P   0  0  0  0  0  0  0  0  0  0  0  0
   25.5112   24.3621   29.7997 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7951   24.8555   31.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2274   29.8555   36.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5112   30.3489   37.3173 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9435   35.3489   42.3173 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2274   35.8423   43.5761 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.6596   40.8423   48.5761 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.9435   41.3358   49.8349 C   0  0  0  0  0  0  0  0  0  0  0  0
   48.3758   46.3358   54.8349 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.6596   46.8292   56.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
   54.0919   51.8292   61.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
   53.3758   52.3226   62.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
   59.8081   57.3226   67.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
   59.0919   57.8160   68.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
   65.5242   62.8160   73.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
   64.8081   63.3094   74.8701 C   0  0  0  0  0  0  0  0  0  0  0  0
   71.2403   68.3094   79.8701 C   0  0  0  0  0  0  0  0  0  0  0  0
   70.5242   68.8029   81.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
   76.9565   73.8029   86.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
   76.2403   74.2963   87.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
   82.6726   79.2963   92.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
   81.9565   79.7897   93.6465 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0
  9  4  1  0
  6  5  1  0
  7  6  1  0
  9  7  1  0
  9  8  1  0
 11 10  1  0
 13 11  1  0
 13 12  1  0
 15 14  1  0
 17 16  1  0
 19 18  1  0
 21 20  1  0
 23 22  1  0
 25 24  1  0
 27 26  1  0
 29 28  1  0
 31 30  1  0
 33 32  1  0
 35 34  1  0
A    1
C(CH3)3
A    2
C(CH3)3
A    8
C6H5
A   12
C6H5
M  END
>  <MOL_ID>
molbank-2024-M1797-s003-mod

>  <DOI>
10.3390/M1797

$$$$

File : molbank-2024-M1797-s002.mol

 35 22  0  0  0  0  0  0  0  0  1 V2000
    1.4299    3.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3252    2.7638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7079    1.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7266    2.3489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8888    3.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9796    2.8872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4392    3.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2333    3.5937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8416    3.2960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2378    2.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8139    3.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8140    2.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5088    3.7254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9889    2.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6075    2.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4452    2.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6475    1.8329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3253    2.2243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1284    0.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5326    2.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8882    0.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3529    2.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5147    3.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5605    2.6395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2342    8.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1231    7.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3454    7.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2342    7.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7391    3.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5207    3.8472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7251    4.1944    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.4513    4.1527    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.4097    5.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7251    5.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2342    6.2930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  4  3  1  6
  6  5  1  0
  8  7  1  0
 10  9  1  0
 12 11  1  1
 14 13  1  1
 16 15  1  0
 18 17  1  6
 20 19  1  1
 22 21  1  1
 24 23  1  0
 28 25  1  0
 28 26  1  0
 28 27  1  0
 35 28  1  0
 32 29  1  1
 31 30  1  6
 34 31  1  0
 33 32  1  0
 35 33  1  1
 35 34  1  0
M  END
>  <MOL_ID>
molbank-2024-M1797-s002

>  <DOI>
10.3390/M1797

$$$$

File : molbank-2024-M1797-s002-mod.mol

 35 22  0  0  0  0  0  0  0  0  1 V2000
   -0.0127    1.0858    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7288    1.5792    1.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7034    6.5792    6.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9873    7.0727    7.5256 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4196   12.0727   12.5256 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7034   12.5661   13.7844 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1357   17.5661   18.7844 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4196   18.0595   20.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8518   23.0595   25.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1357   23.5529   26.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5680   28.5529   31.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8518   29.0463   32.5608 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2841   34.0463   37.5608 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5680   34.5397   38.8196 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.0003   39.5397   43.8196 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.2841   40.0332   45.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.7164   45.0332   50.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.0003   45.5266   51.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
   51.4325   50.5266   56.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
   50.7164   51.0200   57.5960 C   0  0  0  0  0  0  0  0  0  0  0  0
   57.1487   56.0200   62.5960 C   0  0  0  0  0  0  0  0  0  0  0  0
   56.4325   56.5134   63.8548 C   0  0  0  0  0  0  0  0  0  0  0  0
   62.8648   61.5134   68.8548 C   0  0  0  0  0  0  0  0  0  0  0  0
   62.1487   62.0068   70.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
   69.4431   67.0068   80.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
   68.2355   69.0847   80.9420 C   0  0  0  0  0  0  0  0  0  0  0  0
   67.8648   68.1142   78.6698 C   0  0  0  0  0  0  0  0  0  0  0  0
   68.8973   68.3513   79.7736 C   0  0  0  0  0  0  0  0  0  0  0  0
   69.9319   69.4273   75.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
   72.7218   70.1023   82.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
   71.0411   70.1563   81.5267 P   0  0  0  0  0  0  0  0  0  0  0  0
   69.1451   69.6714   76.7399 P   0  0  0  0  0  0  0  0  0  0  0  0
   70.3005   68.8064   77.8536 C   0  0  0  0  0  0  0  0  0  0  0  0
   71.1957   69.0439   80.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
   70.0001   69.1658   79.2459 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  4  3  1  0
  6  5  1  0
  8  7  1  0
 10  9  1  0
 12 11  1  0
 14 13  1  0
 16 15  1  0
 18 17  1  0
 20 19  1  0
 22 21  1  0
 24 23  1  0
 28 25  1  0
 28 26  1  0
 28 27  1  0
 35 28  1  0
 32 29  1  0
 31 30  1  0
 34 31  1  0
 33 32  1  0
 35 33  1  0
 35 34  1  0
M  END
>  <MOL_ID>
molbank-2024-M1797-s002-mod

>  <DOI>
10.3390/M1797

$$$$

File : molbank-2024-M1796-s002.mol

 26 29  0  0  0  0  0  0  0  0999 V2000
   -2.7071   -0.1911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7071   -0.9711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0316   -1.3611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3560   -0.9711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3560   -0.1911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0316    0.1988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6805    0.1988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0050   -0.1911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0050   -0.9711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6805   -1.3611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6704   -1.3611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3459   -0.9711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3459   -0.1911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0214   -1.3611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0214   -2.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7017   -2.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3819   -2.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3819   -1.3611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7017   -0.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6805    0.9789    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0050    1.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0050    2.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6805    2.5389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3560    2.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3560    1.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3826   -1.3611    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  5  1  0
  8  7  2  0
  9  8  1  0
 10  9  2  0
  4 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
  7 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
  2 26  1  0
M  END
>  <MOL_ID>
molbank-2024-M1796-s002

>  <DOI>
10.3390/M1796

$$$$

File : molbank-2024-M1796-s002-mod.mol

 26 29  0  0  0  0  0  0  0  0999 V2000
    1.1674   -0.5942    0.7423 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3701    0.1084    0.7193 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3945    1.4496    0.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1924    2.1382    0.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0271    1.4207    0.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0172    0.0429    0.5216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2399    2.1177    0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1715    3.4760   -0.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0701    4.1153   -0.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1900    3.4552    0.0039 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1266    5.4835   -0.4605 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3017    6.1369   -0.3674 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3268    5.5173   -0.1607 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3439    7.6067   -0.5167 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5593    8.2866   -0.4208 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5917    9.6585   -0.5615 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4230   10.3606   -0.7977 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2149    9.6929   -0.8938 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1692    8.3207   -0.7599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4586    1.4557    0.0602 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5639    0.5127   -1.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8953   -0.2373   -0.9691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9688    0.7075   -0.9530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8980    1.6410    0.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5768    2.4100    0.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597   -0.7364    1.0037 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  5  1  0
  8  7  2  0
  9  8  1  0
 10  9  2  0
  4 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
  7 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
  2 26  1  0
M  END
>  <MOL_ID>
molbank-2024-M1796-s002-mod

>  <DOI>
10.3390/M1796

$$$$

File : molbank-2024-M1795-s002.mol

 27 28  0  0  0  0  0  0  0  0999 V2000
   -3.0447   -0.1219   -0.0195 C      0
   -4.3739    0.2400    0.0320 C      0
   -5.3338   -0.7079    0.3744 C      0
   -4.9603   -2.0118    0.6681 C      0
   -3.6255   -2.3715    0.6232 C      0
   -2.6269   -1.4394    0.2731 C      0
   -4.6837    1.2455   -0.2088 H      0
   -2.3221    0.6175   -0.3309 H      0
   -3.3613   -3.3821    0.8920 H      0
   -5.7162   -2.7299    0.9480 H      0
   -1.2856   -1.7903    0.1794 N      0
   -0.2624   -0.8662    0.6773 C      0
    1.0098   -0.8830   -0.1596 C      0
   -0.0104   -1.1273    1.7141 H      0
   -0.6694    0.1408    0.6902 H      0
    1.8040   -2.5198   -0.1571 S      0
    1.7386   -0.1902    0.2606 H      0
    0.7982   -0.5781   -1.1859 H      0
    0.3336   -3.4623   -0.6623 C      0
   -0.8915   -3.1947    0.2096 C      0
    0.6081   -4.5146   -0.5921 H      0
    0.1019   -3.2402   -1.7053 H      0
   -0.6940   -3.5312    1.2367 H      0
   -1.7099   -3.7915   -0.1881 H      0
   -6.7415   -0.3277    0.4227 N      0
   -7.0272    0.8413    0.1917 O      0
   -7.5623   -1.1971    0.6905 O      0
  1  2  4
  1  6  4
  1  8  1
  2  3  4
  2  7  1
  3  4  4
  3 25  1
  4  5  4
  4 10  1
  5  6  4
  5  9  1
  6 11  1
 11 12  1
 11 20  1
 12 13  1
 12 14  1
 12 15  1
 13 16  1
 13 17  1
 13 18  1
 16 19  1
 19 20  1
 19 21  1
 19 22  1
 20 23  1
 20 24  1
 25 26  2
 25 27  2
M  END
>  <MOL_ID>
molbank-2024-M1795-s002

>  <DOI>
10.3390/M1795

$$$$

File : molbank-2024-M1795-s002-mod.mol

 27 28  0  0  0  0  0  0  0  0999 V2000
   -2.0312    0.6220   -3.6187 C      0
   -2.5927    0.7301   -4.8757 C      0
   -3.8060    1.3729   -5.0399 C      0
   -4.4609    1.9100   -3.9467 C      0
   -3.9076    1.8008   -2.6861 C      0
   -2.6864    1.1603   -2.5184 C      0
   -2.0838    0.3117   -5.7316 H      0
   -1.0836    0.1198   -3.4912 H      0
   -4.4217    2.2166   -1.8321 H      0
   -5.4082    2.4117   -4.0784 H      0
   -2.1213    1.0529   -1.2456 N      0
   -0.8643    1.8002   -1.1646 C      0
   -0.0538    1.3260    0.0465 C      0
   -1.0810    2.8634   -1.0615 H      0
   -0.2867    1.6349   -2.0741 H      0
   -1.0083    1.6692    1.5565 S      0
    0.1319    0.2549   -0.0338 H      0
    0.8955    1.8604    0.0839 H      0
   -2.6220    0.9200    1.1524 C      0
   -3.0789    1.4501   -0.2109 C      0
   -3.3525    1.1917    1.9145 H      0
   -2.5239   -0.1647    1.1094 H      0
   -3.1418    2.5377   -0.1741 H      0
   -4.0602    1.0396   -0.4488 H      0
   -4.4052    1.4860   -6.3884 N      0
   -3.8297    1.0131   -7.3522 O      0
   -5.4738    2.0519   -6.5345 O      0
  1  2  4
  1  6  4
  1  8  1
  2  3  4
  2  7  1
  3  4  4
  3 25  1
  4  5  4
  4 10  1
  5  6  4
  5  9  1
  6 11  1
 11 12  1
 11 20  1
 12 13  1
 12 14  1
 12 15  1
 13 16  1
 13 17  1
 13 18  1
 16 19  1
 19 20  1
 19 21  1
 19 22  1
 20 23  1
 20 24  1
 25 26  2
 25 27  2
M  END
>  <MOL_ID>
molbank-2024-M1795-s002-mod

>  <DOI>
10.3390/M1795

$$$$

File : molbank-2024-M1794-s002.mol

 34 35  0  0  0  0  0  0  0  0999 V2000
   -3.8928   -0.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0550   -1.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4753   -1.8265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7334   -1.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5712   -0.8224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1509   -0.3005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7954   -0.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4781   -1.4535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0578   -1.9755    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4054   -0.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6253   -0.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2353    0.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5447    0.6101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6253    1.2857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2353    1.9612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6253    2.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2353    3.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6253    3.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2353   -0.7409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5447   -0.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9347   -0.0653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9347   -1.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7148   -1.4165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1048   -0.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8849   -0.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2749   -1.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0550   -1.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2017   -1.6832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0662   -2.4515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6638   -2.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5283   -3.7211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2046   -3.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0702   -2.1847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8032   -2.4515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  5  1  0
  8  7  2  0
  9  8  1  0
  4  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 11 19  1  1
 19 20  1  0
 20 21  2  0
 22 20  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 22 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 22 33  1  0
 33 34  1  0
M  END
>  <MOL_ID>
molbank-2024-M1794-s002

>  <DOI>
10.3390/M1794

$$$$

File : molbank-2024-M1794-s002-mod.mol

 34 35  0  0  0  0  0  0  0  0999 V2000
    5.1228    2.4588   -1.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4784    2.9282   -2.3736 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5259    3.4390   -3.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1942    3.4858   -2.8300 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8389    3.0082   -1.5551 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8202    2.4949   -0.7053 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3900    3.1928   -1.4431 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9733    3.7368   -2.5974 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0382    3.9245   -3.4360 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5295    2.8341   -0.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4770    4.0167    0.7102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4901    3.7103    1.8246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1050    3.6876    2.9696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7794    3.4626    1.5451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6539    3.1751    2.6681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0734    2.9209    2.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9948    2.6180    3.3403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4144    2.3638    2.8292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8106    4.2482    1.2708 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1487    5.4723    1.7220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3229    6.3602    1.7433 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5531    5.7378    2.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6785    7.1123    2.5700 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9793    7.4714    3.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9974    8.9570    3.4055 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3902    9.3414    3.9089 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4083   10.8270    4.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8351    4.9122    3.3317 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9631    5.1311    4.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3555    4.1986    5.5903 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    4.4329    6.7796 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8142    3.5004    7.9274 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5426    5.4195    1.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2285    6.2896   -0.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  5  1  0
  8  7  2  0
  9  8  1  0
  4  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 11 19  1  0
 19 20  1  0
 20 21  2  0
 22 20  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 22 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 22 33  1  0
 33 34  1  0
M  END
>  <MOL_ID>
molbank-2024-M1794-s002-mod

>  <DOI>
10.3390/M1794

$$$$

File : molbank-2024-M1793-s002.mol

 28 31  0  0  0  0  0  0  0  0999 V2000
   -2.3151   -1.3765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3151   -2.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5733   -2.3975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1148   -1.7665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5733   -1.1354    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3348   -1.7665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0551   -1.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8309   -1.0094    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9930   -0.2465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3175    0.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2620   -0.3784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2360    0.9192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7056    0.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3367   -0.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2551   -1.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8862   -1.6219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5988   -1.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6803   -0.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0493   -0.0704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7872    0.8465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4997    1.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5813    1.9395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9502    2.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2376    2.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1561    1.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9462   -0.9180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9462   -0.9180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9462   -0.9180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  1  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  7  1  0
 10 12  2  0
  9 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 13 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
 26 27  2  0
 26 28  1  0
M  CHG  2  26   1  28  -1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  26  27  28
M  SBL   1  1   1
M  SMT   1 ^NO2
M  END
>  <MOL_ID>
molbank-2024-M1793-s002

>  <DOI>
10.3390/M1793

$$$$

File : molbank-2024-M1793-s002-mod.mol

 28 31  0  0  0  0  0  0  0  0999 V2000
    8.6725    3.4744   -6.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3954    2.0885   -6.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4373    1.9555   -5.2181 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8391    3.0891   -4.8058 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5787    4.4848   -5.5786 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8419    3.1442   -3.9526 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3812    2.0131   -3.3796 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9944    1.8931   -2.3677 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1592    0.0975   -2.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3929   -0.2588   -2.8965 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9303    0.7874   -3.5049 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8418   -1.3823   -2.9722 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9338   -0.6449   -2.6332 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1910   -2.1294   -2.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3088   -2.8378   -3.7802 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5447   -4.1996   -3.7488 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6636   -4.8527   -2.5363 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5462   -4.1442   -1.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3147   -2.7817   -1.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7665   -0.3308   -1.7985 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1733   -0.0076   -0.4251 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9528    0.4539    0.3746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0974   -0.6603    0.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4681   -1.0115   -1.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7935   -1.4306   -1.8192 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7237    3.9300   -7.3652 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5042    3.0491   -7.9564 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8752    5.2147   -7.6124 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  1  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  7  1  0
 10 12  2  0
  9 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 13 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
 26 27  2  0
 26 28  1  0
M  CHG  2  26   1  28  -1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  26  27  28
M  SBL   1  1   1
M  SMT   1 ^NO2
M  END
>  <MOL_ID>
molbank-2024-M1793-s002-mod

>  <DOI>
10.3390/M1793

$$$$

File : molbank-2024-M1792-s002.mol

 28 33  0  0  0  0  0  0  0  0999 V2000
    1.4760   -0.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7026   -0.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1465   -0.7525    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8109   -0.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5510    0.5196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7261    0.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5971   -0.5134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2067    0.0424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2901    0.4163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5349    0.4163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9474   -0.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5349   -1.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2901   -1.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0869    1.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8406    0.6938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7543   -0.1267    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0006    1.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6681    2.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4218    1.9992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5080    1.1787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9246    1.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3674   -0.6787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1520   -0.4237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7651   -0.9758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5936   -1.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8090   -2.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1959   -1.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2067   -2.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  4  7  1  0
  7  8  2  0
  2  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  2  1  0
 10 14  1  0
 14 15  1  0
 15 16  1  0
 16 11  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 15  1  0
 20 21  1  0
 21 17  1  0
 16 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 25 28  1  0
  2  1  1  0
M  END
>  <MOL_ID>
molbank-2024-M1792-s002

>  <DOI>
10.3390/M1792

$$$$

File : molbank-2024-M1792-s002-mod.mol

 28 33  0  0  0  0  0  0  0  0999 V2000
   -6.5544    0.9881    0.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1362    0.5953    0.3506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9170   -0.1230    0.4452 S   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0511    1.2081    0.6302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3634    2.3944    0.6891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0073    2.2719    0.5998 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4527    1.0772    0.7010 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9639   -0.0232    0.6389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7883   -0.7498    0.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4625   -1.1131    0.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4626   -0.1506    0.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8137    1.1978    0.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1326    1.5677    0.3733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8212   -2.4741   -0.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3008   -2.1762   -0.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1972   -0.7206    0.0101 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1657   -3.0546   -1.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0588   -1.8354   -2.4086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5464   -1.5236   -2.4792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8792   -2.5963   -1.5424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8400   -3.8280   -1.7704 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9760   -0.2660    0.9575 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1606    0.4439    0.9463 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3776    1.4148   -0.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4105    1.6778   -0.9671 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2237    0.9717   -0.9618 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6713    2.1877   -0.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  4  7  1  0
  7  8  2  0
  2  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  2  1  0
 10 14  1  0
 14 15  1  0
 15 16  1  0
 16 11  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 15  1  0
 20 21  1  0
 21 17  1  0
 16 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 25 28  1  0
  2  1  1  0
M  END
>  <MOL_ID>
molbank-2024-M1792-s002-mod

>  <DOI>
10.3390/M1792

$$$$

File : molbank-2024-M1791-s002.mol

 27 29  0  0  0  0  0  0  0  0999 V2000
   -2.8579   -0.6348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.6348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.6348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.6027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.6348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.6348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.6027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819    1.0877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.8723    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470    1.0877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.8723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.8723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.2223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.6348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  7  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 10 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 17  1  0
  2 22  1  0
 14 23  1  0
  1 24  1  0
 24 25  1  0
 22 26  1  0
 23 27  1  0
M  END
>  <MOL_ID>
molbank-2024-M1791-s002

>  <DOI>
10.3390/M1791

$$$$

File : molbank-2024-M1791-s002-mod.mol

 27 29  0  0  0  0  0  0  0  0999 V2000
   -3.7937    2.8689    5.6296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3141    3.9611    6.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5627    4.9429    5.7191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2864    4.8427    4.3741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7637    3.7493    3.6414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5260    2.7631    4.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4710    3.6400    2.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6558    4.7058    1.5204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8854    2.6920    1.5733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4984    4.3536    0.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7897    5.4775   -0.6713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    6.1280   -1.7227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7614    7.1588   -2.3759 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5111    7.5409   -1.9765 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1302    6.8863   -0.9216 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4761    5.8601   -0.2677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7141    3.1229   -0.0887 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8820    2.1145   -1.0517 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0196    1.2012   -0.8032 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7433    1.5826    0.2485 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3127    2.7370    0.6884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5829    4.0653    7.6792 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1498    8.5550   -2.6172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5293    1.9105    6.2540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9882    0.8200    5.4525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0618    5.2092    8.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4577    8.8944   -2.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  7  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 10 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 17  1  0
  2 22  1  0
 14 23  1  0
  1 24  1  0
 24 25  1  0
 22 26  1  0
 23 27  1  0
M  END
>  <MOL_ID>
molbank-2024-M1791-s002-mod

>  <DOI>
10.3390/M1791

$$$$

File : molbank-2024-M1790-s002.mol

 33 35  0  0  0  0  0  0  0  0  1 V2000
   12.9259  -20.0748   -0.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3517  -18.8086   -0.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3046  -20.1344   -0.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1498  -17.6648   -0.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0937  -19.0247   -0.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5383  -17.7590   -0.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1469  -21.2062   -0.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3759  -20.5655   -0.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2706  -19.3406   -0.0667 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6671  -21.2803   -0.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7042  -22.7892   -0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7823  -20.6165   -0.1344 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0171  -21.3174   -0.1234 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.2286  -20.5964   -0.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2023  -19.2109   -0.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4413  -21.2692   -0.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3900  -18.4948   -0.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6278  -20.5526   -0.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6041  -19.1660   -0.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4776  -22.9912   -0.1125 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   25.0814  -18.2793    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   19.6925  -18.3824   -0.0568 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.3096  -20.9989   -0.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2451  -18.7101   -0.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6717  -16.6620   -0.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1820  -16.8537   -0.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9022  -22.2896   -0.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7145  -23.2081   -1.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6201  -23.1117    0.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8053  -23.1563    0.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0343  -22.3711   -0.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3688  -17.3843   -0.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.5998  -21.0907   -0.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  5  1  0  0  0  0
  7  8  2  0  0  0  0
  5  9  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  2  0  0  0  0
 16 20  1  0  0  0  0
 19 21  1  0  0  0  0
 15 22  1  0  0  0  0
 13 14  1  0  0  0  0
 23  1  1  0  0  0  0
 24  2  1  0  0  0  0
 25  4  1  0  0  0  0
 26  6  1  0  0  0  0
 27  7  1  0  0  0  0
 28 11  1  0  0  0  0
 29 11  1  0  0  0  0
 30 11  1  0  0  0  0
 31 13  1  0  0  0  0
 32 17  1  0  0  0  0
 33 18  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2024-M1790-s002

>  <DOI>
10.3390/M1790

$$$$

File : molbank-2024-M1790-s002-mod.mol

 33 35  0  0  0  0  0  0  0  0  1 V2000
   -2.5699    1.7062    0.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4367    2.7637    0.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1937    1.9399    0.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9568    4.0652    0.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7014    3.2582    0.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6002    4.3162    0.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0126    1.0758    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0627    1.9083    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6457    3.1908    0.0130 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4638    1.4767   -0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5681    2.5022   -0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7538    0.2081   -0.0231 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0927   -0.2043   -0.0381 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4039   -1.5657   -0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6892   -1.9843   -0.3744 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4308   -2.5055    0.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9937   -3.3322   -0.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7406   -3.8522    0.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0209   -4.2652   -0.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8265   -1.9881    0.6881 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4075   -5.9576   -0.0834 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.9099   -0.8149   -0.7699 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.9483    0.6947    0.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5017    2.5845    0.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6527    4.8910    0.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2382    5.3337    0.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8441    2.7439    1.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4350    2.1001   -0.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2238    3.4043   -0.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8035    0.4558   -0.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9918   -3.6580   -0.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9839   -4.5829    0.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  5  1  0  0  0  0
  7  8  2  0  0  0  0
  5  9  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  2  0  0  0  0
 16 20  1  0  0  0  0
 19 21  1  0  0  0  0
 15 22  1  0  0  0  0
 13 14  1  0  0  0  0
 23  1  1  0  0  0  0
 24  2  1  0  0  0  0
 25  4  1  0  0  0  0
 26  6  1  0  0  0  0
 27  7  1  0  0  0  0
 28 11  1  0  0  0  0
 29 11  1  0  0  0  0
 30 11  1  0  0  0  0
 31 13  1  0  0  0  0
 32 17  1  0  0  0  0
 33 18  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2024-M1790-s002-mod

>  <DOI>
10.3390/M1790

$$$$

File : molbank-2024-M1789-s002.mol

 32 35  0  0  0  0  0  0  0  0  2 V2000
   16.8206   -6.6489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8206   -7.9789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6688   -5.9839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6688   -8.6439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5170   -6.6489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5170   -7.9789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9724   -8.6439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9724   -9.9739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1242  -10.6389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8206  -10.6389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1242  -11.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8206  -11.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9724  -12.6339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2761  -12.6339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2761  -13.9639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9724  -13.9639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1242  -14.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2761   -9.9739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2761   -8.6439    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.4279   -7.9789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4279   -6.6489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5797   -8.6439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5797   -5.9839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7315   -7.9789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7315   -6.6489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2761   -5.9839    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   20.2760   -4.6539    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   19.1242   -6.6489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8833   -5.9839    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   26.0351   -6.6489    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   24.8833   -4.6539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3652   -5.9839    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  2  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
  7  8  2  0  0  0  0
 11 14  1  0  0  0  0
 11 13  2  0  0  0  0
 14 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
  9 18  2  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  2  0  0  0  0
 19 20  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 21 26  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 25 29  1  0  0  0  0
  5 32  1  0  0  0  0
M  CHG  4  26   1  27  -1  29   1  30  -1
M  END
>  <MOL_ID>
molbank-2024-M1789-s002

>  <DOI>
10.3390/M1789

$$$$

File : molbank-2024-M1789-s002-mod.mol

 32 35  0  0  0  0  0  0  0  0  2 V2000
   -0.9819   -6.0097    0.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9379   -4.7957   -0.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1247   -6.7546    0.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0796   -4.3614   -1.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2443   -6.3201   -0.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2111   -5.1232   -1.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2397   -4.0173   -0.3264 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4868   -4.6395   -0.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6381   -3.8812   -0.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5877   -6.1285   -0.4944 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9497   -4.5522   -0.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8412   -6.4858   -1.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0541   -5.8282   -0.6851 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0842   -3.9297    0.4072 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2968   -4.5852    0.3789 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2715   -6.4737   -0.6933 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3895   -5.8537   -0.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5523   -2.5449    0.1390 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4856   -2.0476    0.6671 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3416   -0.6794    0.7729 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2458   -0.1400    1.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2905    0.1716    0.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1072    1.2276    1.5525 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1407    1.5380    0.3116 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0520    2.0667    0.9847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7644   -1.0351    2.0583 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.7354   -0.5307    2.7912 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.6921   -2.3360    1.8661 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8970    3.5344    1.0975 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.1375    4.0401    1.7366 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.7936    4.3346    0.5587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3713   -7.0651   -0.3001 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  2  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
  7  8  2  0  0  0  0
 11 14  1  0  0  0  0
 11 13  2  0  0  0  0
 14 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
  9 18  2  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  2  0  0  0  0
 19 20  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 21 26  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 25 29  1  0  0  0  0
  5 32  1  0  0  0  0
M  CHG  4  26   1  27  -1  29   1  30  -1
M  END
>  <MOL_ID>
molbank-2024-M1789-s002-mod

>  <DOI>
10.3390/M1789

$$$$

File : molbank-2024-M1788-s002.mol

 36 37  0  0  0  0  0  0  0  0999 V2000
   28.5507  -11.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9734  -10.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9734  -10.0282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.3961   -9.6949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3961   -9.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8189   -8.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2416   -9.0283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.8189   -8.0284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.2416   -7.6952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6643   -8.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0871   -7.6952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4205   -7.6952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0871   -7.0286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.6643   -6.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2416   -7.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9976   -6.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3311   -6.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5098   -6.6953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7538   -8.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5507   -9.6949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5507   -9.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1279   -8.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7052   -9.0283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.1279   -8.0284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.7052   -7.6952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2825   -8.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8597   -7.6952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5263   -7.6952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8597   -7.0286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.2825   -6.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7052   -7.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9492   -6.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6158   -6.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4370   -6.6953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.1931   -8.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5507  -11.6946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  4  3  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  9  8  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 14 13  1  0
 15 14  1  0
  9 15  1  0
 14 16  1  0
 14 17  1  0
 13 18  1  0
 11 19  1  0
 20  3  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 25 24  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 30 29  1  0
 31 30  1  0
 25 31  1  0
 30 32  1  0
 30 33  1  0
 29 34  1  0
 27 35  1  0
  1 36  1  0
M  RAD  2  18   2  34   2
M  END
>  <MOL_ID>
molbank-2024-M1788-s002

>  <DOI>
10.3390/M1788

$$$$

File : molbank-2024-M1788-s002-mod.mol

 36 37  0  0  0  0  0  0  0  0999 V2000
    1.4746    2.9196    2.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7399    3.6979    1.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4257    3.5035   -0.0814 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5848    2.0744   -0.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2088    1.4439   -0.6052 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3720   -0.0221   -0.9137 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4757   -0.5123   -0.9515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7087   -0.7833   -1.1467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4757   -2.1901   -1.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6783   -3.0075   -0.9671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4698   -4.4873   -1.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4616   -5.0829   -0.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0609   -4.7234   -2.6482 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1022   -3.8452   -3.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3251   -2.3732   -2.9479 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3352   -4.2411   -2.9275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2506   -3.9988   -4.8159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7716   -6.1347   -2.9027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8175   -5.2061   -1.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7233    4.1920   -0.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5058    5.6940    0.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8406    6.3896    0.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8612    5.7497    0.0780 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8957    7.7201    0.3404 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2184    8.3242    0.4016 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1425    9.7564   -0.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5145   10.4223   -0.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4089    9.8757   -1.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1467   10.2746    1.2396 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0628    9.0179    1.9540 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6853    8.3671    1.8563 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1312    8.0316    1.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3423    9.2930    3.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4988   10.8329    1.2609 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3144   11.9303   -0.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7624    3.5006    2.5112 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  4  3  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  9  8  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 14 13  1  0
 15 14  1  0
  9 15  1  0
 14 16  1  0
 14 17  1  0
 13 18  1  0
 11 19  1  0
 20  3  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 25 24  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 30 29  1  0
 31 30  1  0
 25 31  1  0
 30 32  1  0
 30 33  1  0
 29 34  1  0
 27 35  1  0
  1 36  1  0
M  RAD  2  18   2  34   2
M  END
>  <MOL_ID>
molbank-2024-M1788-s002-mod

>  <DOI>
10.3390/M1788

$$$$

File : molbank-2024-M1787-s002.mol

 16 17  0  0  0  0  0  0  0  0999 V2000
   27.9460   -7.6056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9460   -8.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8351   -9.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7241   -8.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7241   -7.6056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8351   -7.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6132   -7.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5511   -7.5098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.2380   -6.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7247   -5.8578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.7205   -6.0713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2590   -6.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0569   -9.1455    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   26.5436   -8.2564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.1679   -9.6588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.5702  -10.0345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11  7  2  0
  9 12  1  0
  2 13  1  0
 13 14  2  0
 13 15  1  0
 13 16  2  0
M  END
>  <MOL_ID>
molbank-2024-M1787-s002

>  <DOI>
10.3390/M1787

$$$$

File : molbank-2024-M1787-s002-mod.mol

 16 17  0  0  0  0  0  0  0  0999 V2000
    4.1461   -0.2578   -0.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1453    0.6987   -0.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8223    2.0437   -0.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4998    2.4383   -0.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4892    1.4790   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8204    0.1255   -0.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0655    1.8972    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6041    3.1680    0.0125 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6966    3.1383    0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1056    1.8625    0.0167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0126    1.0758    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5985    4.3456    0.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8358    0.2022   -0.0575 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.8637   -1.1075   -0.6082 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3201    0.0568    1.5194 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5682    1.2906   -0.6035 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11  7  2  0
  9 12  1  0
  2 13  1  0
 13 14  2  0
 13 15  1  0
 13 16  2  0
M  END
>  <MOL_ID>
molbank-2024-M1787-s002-mod

>  <DOI>
10.3390/M1787

$$$$

File : molbank-2024-M1786-s002.mol

 51 52  0  0  0  0  0  0  0  0999 V2000
    9.4492    1.5432    3.3590 Ti     0
    9.4673   -0.7109    3.8830 Cl     0
    7.4758    1.6862    3.5932 O      0
    9.5220    1.4565    1.4866 N      0
    8.5190    0.6743    0.7679 C      0
    7.9429    1.2657    0.2780 H      0
    7.9986    0.1675    1.3953 H      0
    8.9568    0.0761    0.1579 H      0
   11.3336    2.1432    3.4487 O      0
    8.5789    3.5548    3.3824 N      0
   10.3842    2.1799    0.5868 C      0
   10.8453    1.5590    0.0177 H      0
   11.0237    2.6851    1.0935 H      0
    9.8578    2.7761    0.0495 H      0
   10.2604    2.0696    5.3409 N      0
    7.4215    3.0034    3.5098 C      0
    6.0451    3.5934    3.5592 C      0
    6.0683    4.4883    3.2114 H      0
    5.7369    3.6112    4.4678 H      0
    5.4491    3.0598    3.0288 H      0
    8.8644    5.0075    3.2970 C      0
    8.2534    5.7585    4.4822 C      0
    8.5711    6.6644    4.4851 H      0
    8.5095    5.3270    5.3007 H      0
    7.2967    5.7551    4.4044 H      0
    8.3459    5.5900    1.9807 C      0
    8.7360    5.1141    1.2441 H      0
    8.5857    6.5181    1.9250 H      0
    7.3902    5.5042    1.9472 H      0
   10.3760    5.1849    3.3418 C      0
   10.7783    4.6846    2.6280 H      0
   10.7107    4.8670    4.1835 H      0
   10.5922    6.1149    3.2421 H      0
   11.3879    2.2878    4.7639 C      0
   12.7239    2.6922    5.3126 C      0
   13.4199    2.3219    4.7648 H      0
   12.8139    2.3633    6.2100 H      0
   12.7927    3.6495    5.3141 H      0
    9.9316    2.0868    6.7850 C      0
   10.3833    3.3888    7.4480 C      0
   11.3425    3.4176    7.4752 H      0
   10.0364    3.4293    8.3422 H      0
   10.0547    4.1357    6.9428 H      0
   10.5191    0.8434    7.4510 C      0
   10.3654    0.0778    6.8921 H      0
   10.0980    0.7069    8.3029 H      0
   11.4634    0.9630    7.5765 H      0
    8.4097    2.0058    6.8575 C      0
    8.0283    2.7970    6.4700 H      0
    8.1363    1.9352    7.7751 H      0
    8.1068    1.2343    6.3731 H      0
  1  2  1
  1  3  1
  1  4  1
  1  9  1
  1 10  1
  1 15  1
  3 16  1
  4  5  1
  4 11  1
  5  6  1
  5  7  1
  5  8  1
  9 34  1
 10 16  1
 10 21  1
 11 12  1
 11 13  1
 11 14  1
 15 34  1
 15 39  1
 16 17  1
 17 18  1
 17 19  1
 17 20  1
 21 22  1
 21 26  1
 21 30  1
 22 23  1
 22 24  1
 22 25  1
 26 27  1
 26 28  1
 26 29  1
 30 31  1
 30 32  1
 30 33  1
 34 35  1
 35 36  1
 35 37  1
 35 38  1
 39 40  1
 39 44  1
 39 48  1
 40 41  1
 40 42  1
 40 43  1
 44 45  1
 44 46  1
 44 47  1
 48 49  1
 48 50  1
 48 51  1
M  END
>  <MOL_ID>
molbank-2024-M1786-s002

>  <DOI>
10.3390/M1786

$$$$

File : molbank-2024-M1786-s002-mod.mol

 51 52  0  0  0  0  0  0  0  0999 V2000
    0.6411   -0.2648   -1.6356 Ti     0
   -0.8726   -0.2496   -3.3075 Cl     0
    0.6862    1.6256   -1.4695 O      0
    2.1331   -0.3420   -2.9419 N      0
    2.0771   -1.5790   -3.7324 C      0
    1.1336   -1.6200   -4.2767 H      0
    2.9059   -1.5956   -4.4402 H      0
    2.1504   -2.4391   -3.0669 H      0
    0.5485   -2.1444   -1.3894 O      0
    1.9310    0.0388   -0.1461 N      0
    2.1313    0.8404   -3.8136 C      0
    2.2818    1.7362   -3.2111 H      0
    2.9358    0.7544   -4.5441 H      0
    1.1751    0.9079   -4.3325 H      0
   -0.8188   -0.4975   -0.2972 N      0
    1.9503    1.4100   -0.7604 C      0
    3.1460    1.5614   -1.7217 C      0
    3.3291    2.6193   -1.9100 H      0
    4.0324    1.1136   -1.2725 H      0
    2.9218    1.0584   -2.6624 H      0
    3.2040   -0.6500   -0.3969 C      0
    4.3563    0.1901    0.1573 C      0
    4.3408    0.1546    1.2467 H      0
    5.3038   -0.2082   -0.2057 H      0
    4.2454    1.2226   -0.1741 H      0
    3.1899   -2.0151    0.2939 C      0
    2.4264   -2.6453   -0.1622 H      0
    4.1655   -2.4885    0.1830 H      0
    2.9679   -1.8842    1.3530 H      0
    3.3916   -0.8425   -1.9031 C      0
    3.4305    0.1310   -2.3917 H      0
    4.3223   -1.3791   -2.0876 H      0
    2.5558   -1.4167   -2.3029 H      0
   -0.7944   -1.8881   -0.8643 C      0
   -1.8540   -2.0475   -1.9722 C      0
   -2.2611   -3.0582   -1.9429 H      0
   -2.6568   -1.3276   -1.8135 H      0
   -1.3932   -1.8695   -2.9439 H      0
   -2.0398    0.2036   -0.7165 C      0
   -3.2657   -0.5923   -0.2641 C      0
   -3.3062   -0.6093    0.8250 H      0
   -4.1684   -0.1219   -0.6540 H      0
   -3.1958   -1.6126   -0.6410 H      0
   -2.0724    1.5952   -0.0815 C      0
   -1.2485    2.1923   -0.4723 H      0
   -3.0184    2.0813   -0.3199 H      0
   -1.9735    1.5034    1.0002 H      0
   -2.0529    0.3380   -2.2405 C      0
   -1.9919   -0.6518   -2.6930 H      0
   -2.9763    0.8247   -2.5544 H      0
   -1.1999    0.9367   -2.5598 H      0
  1  2  1
  1  3  1
  1  4  1
  1  9  1
  1 10  1
  1 15  1
  3 16  1
  4  5  1
  4 11  1
  5  6  1
  5  7  1
  5  8  1
  9 34  1
 10 16  1
 10 21  1
 11 12  1
 11 13  1
 11 14  1
 15 34  1
 15 39  1
 16 17  1
 17 18  1
 17 19  1
 17 20  1
 21 22  1
 21 26  1
 21 30  1
 22 23  1
 22 24  1
 22 25  1
 26 27  1
 26 28  1
 26 29  1
 30 31  1
 30 32  1
 30 33  1
 34 35  1
 35 36  1
 35 37  1
 35 38  1
 39 40  1
 39 44  1
 39 48  1
 40 41  1
 40 42  1
 40 43  1
 44 45  1
 44 46  1
 44 47  1
 48 49  1
 48 50  1
 48 51  1
M  END
>  <MOL_ID>
molbank-2024-M1786-s002-mod

>  <DOI>
10.3390/M1786

$$$$

File : molbank-2024-M1785-s002.mol

 28 31  0  0  0  0  0  0  0  0999 V2000
    8.4572   -8.0662    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7885   -7.5804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0439   -6.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8705   -6.7941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1260   -7.5804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6304   -6.0779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9896   -7.7944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7755   -8.5933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4048   -7.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6059   -7.4237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0211   -6.8389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6396   -6.4691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2221   -7.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8537   -5.6700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2360   -6.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6482   -5.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9248   -7.7944    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   10.5672   -7.2742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2606   -7.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0466   -8.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2211   -8.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0568   -7.5117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6416   -8.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6338   -9.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4305   -8.8911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5672   -6.4472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8075   -9.2824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0080   -7.8516    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  4  5  2  0  0  0  0
  3  4  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 16 14  1  0  0  0  0
 15 16  2  0  0  0  0
 12 13  1  0  0  0  0
 14 12  2  0  0  0  0
 13 11  2  0  0  0  0
 11 15  1  0  0  0  0
 21 17  1  0  0  0  0
 20 21  1  0  0  0  0
 19 20  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17  5  1  0  0  0  0
 25 23  1  0  0  0  0
 24 25  2  0  0  0  0
 23 22  2  0  0  0  0
 20 24  1  0  0  0  0
 19 22  1  0  0  0  0
 18 26  2  0  0  0  0
 21 27  2  0  0  0  0
 13 28  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2024-M1785-s002

>  <DOI>
10.3390/M1785

$$$$

File : molbank-2024-M1785-s002-mod.mol

 28 31  0  0  0  0  0  0  0  0999 V2000
   -2.7361   -0.2187    0.0362 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3520   -1.8695    0.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2761   -2.7160    0.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1191   -2.1052    0.0022 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1306   -0.8042    0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4122   -4.2168    0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7620   -2.2653    0.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0637   -3.4467    0.0362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8097   -1.2420    0.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1088   -1.6067    0.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1608   -0.5791    0.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4923    0.0199    0.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5109   -0.9532    0.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1434    1.3580    0.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8191    0.7775    0.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8107    1.7345    0.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0162    1.3410    0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3780    1.8309   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1914    0.6793   -0.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2636   -0.4709   -0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9625    3.0874   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3437    3.2027   -0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5709    0.8103   -0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1412    2.0736   -0.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0117    2.0363    0.0181 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5861   -1.6416   -0.0223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8523   -2.2604    0.0936 F   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  4  5  2  0  0  0  0
  3  4  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 16 14  1  0  0  0  0
 15 16  2  0  0  0  0
 12 13  1  0  0  0  0
 14 12  2  0  0  0  0
 13 11  2  0  0  0  0
 11 15  1  0  0  0  0
 21 17  1  0  0  0  0
 20 21  1  0  0  0  0
 19 20  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17  5  1  0  0  0  0
 25 23  1  0  0  0  0
 24 25  2  0  0  0  0
 23 22  2  0  0  0  0
 20 24  1  0  0  0  0
 19 22  1  0  0  0  0
 18 26  2  0  0  0  0
 21 27  2  0  0  0  0
 13 28  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2024-M1785-s002-mod

>  <DOI>
10.3390/M1785

$$$$

File : molbank-2024-M1784-s002.mol

 25 24  0  0  0  0  0  0  0  0999 V2000
   12.3711   -9.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2156   -8.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1907   -8.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0352   -9.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8797   -8.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7242   -9.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7242  -10.1846    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.8797  -10.6721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5687  -10.6721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5687   -8.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4132   -9.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2577   -8.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2577   -7.7467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1022   -9.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9467   -8.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7912   -9.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6357   -8.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4802   -9.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3246   -8.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1691   -9.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0136   -8.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0136   -7.7467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.8581   -9.2094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8797   -7.7467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5266   -8.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  6 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
  5 24  1  0
  1 25  1  0
M  CHG  2   7   1  23  -1
M  END
>  <MOL_ID>
molbank-2024-M1784-s002

>  <DOI>
10.3390/M1784

$$$$

File : molbank-2024-M1784-s002-mod.mol

 25 24  0  0  0  0  0  0  0  0999 V2000
    2.0254   -3.1088    1.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8729   -3.3053   -0.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8844   -2.7299   -0.7866 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0133   -1.7246   -0.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0455   -0.3970   -0.8381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7370    0.6584   -0.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5061    0.2609   -0.1046 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2598    1.6372    0.8056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9551    0.6156   -1.8260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5089    2.0142   -0.6712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5305    2.7768   -0.9728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3053    4.2059   -1.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0976    4.4560   -1.5003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9700    4.4479   -2.7513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8494    5.9275   -3.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5141    6.1695   -4.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3935    7.6491   -4.8487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0582    7.8911   -6.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9375    9.3707   -6.5757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6023    9.6127   -7.9323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4834   11.0700   -8.2971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9194   11.8434   -7.5420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9514   11.4757   -9.3473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5483   -0.5707   -2.1263 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0141   -4.4701    2.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  6 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
  5 24  1  0
  1 25  1  0
M  CHG  2   7   1  23  -1
M  END
>  <MOL_ID>
molbank-2024-M1784-s002-mod

>  <DOI>
10.3390/M1784

$$$$

File : molbank-2024-M1783-s002.mol

 21 22  0  0  0  0  0  0  0  0999 V2000
    0.4078   -0.5883    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4123   -0.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7477   -1.2554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1349   -1.8072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5792   -1.3949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3326   -1.7303    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -2.6273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9744   -2.9627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0606   -3.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5543   -1.4268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8246    0.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4123    0.9262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4123    0.9262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8246    1.6403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4123    2.3545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4123    2.3545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8246    1.6403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8246    3.0686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6492    3.0686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4123    3.7828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6492    0.2121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  5  6  2  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  3 10  2  0
  2 11  2  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 15 18  1  0
 18 19  2  0
 18 20  2  0
 12 11  1  0
 11 21  1  0
M  STY  1   1 DAT
M  SLB  1   1   1
M  SAL   1 15   1   2   3   4   5   6   7   8   9  10  11  12  13  14  15
M  SAL   1  6  16  17  18  19  20  21
M  SBL   1 15   1   2   3   4   5   6   7   8   9  10  11  12  13  14  15
M  SBL   1  7  16  17  18  19  20  21  22
M  SDD   1    -9.8131   -4.7195    DA    ALL  1       5
M  SCD   1 (Z)-3-allyl-5-(4-nitrobenzylidene)-2-thioxothiazolidin-4-one
Chemical
M  SCD   1  Formula: C13H10N2O3S2
Exact Mass: 306,01
Molecular Weight: 306,35
El
M  SED   1 emental Analysis: C, 50.97; H, 3.29; N, 9.14; O, 15.67; S, 20.93
M  END
>  <MOL_ID>
molbank-2024-M1783-s002

>  <DOI>
10.3390/M1783

$$$$

File : molbank-2024-M1783-s002-mod.mol

 21 22  0  0  0  0  0  0  0  0999 V2000
   -2.8127   -0.0596    0.1604 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1576   -0.6985    0.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3332   -2.1531    0.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5892   -2.5568    0.3182 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5753   -1.6528    0.3054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2533   -1.9733    0.4164 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8984   -3.9840    0.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9306   -4.3734    1.8906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9925   -4.9563    2.3894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3945   -2.9274    0.2298 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0292    1.4422   -0.2596 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0823    2.2361    0.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0448    3.5917   -0.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0882    4.1677   -0.7524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1921    3.3894   -1.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1685    2.0313   -0.8190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1197    5.6240   -1.0157 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8496    6.3120   -0.7501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1150    6.1343   -1.4981 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9486   -0.5135    0.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  5  6  2  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  3 10  2  0
  2 11  2  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 15 18  1  0
 18 19  2  0
 18 20  2  0
 12 11  1  0
 11 21  1  0
M  STY  1   1 DAT
M  SLB  1   1   1
M  SAL   1 15   1   2   3   4   5   6   7   8   9  10  11  12  13  14  15
M  SAL   1  6  16  17  18  19  20  21
M  SBL   1 15   1   2   3   4   5   6   7   8   9  10  11  12  13  14  15
M  SBL   1  7  16  17  18  19  20  21  22
M  SDD   1    -9.8131   -4.7195    DA    ALL  1       5
M  SCD   1 (Z)-3-allyl-5-(4-nitrobenzylidene)-2-thioxothiazolidin-4-one
Chemical
M  SCD   1  Formula: C13H10N2O3S2
Exact Mass: 306,01
Molecular Weight: 306,35
El
M  SED   1 emental Analysis: C, 50.97; H, 3.29; N, 9.14; O, 15.67; S, 20.93
M  END
>  <MOL_ID>
molbank-2024-M1783-s002-mod

>  <DOI>
10.3390/M1783

$$$$

File : molbank-2024-M1782-s002.mol

 19 20  0  0  0  0  0  0  0  0999 V2000
   23.7310  -11.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7310  -12.6116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5142  -13.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2974  -12.6116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2974  -11.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5142  -11.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5142  -10.3508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.2459   -9.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9664   -8.9591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0620   -8.9591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7826   -9.8192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.5305   -8.2275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8983   -7.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3668   -6.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7346   -5.8436    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   25.4979   -8.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1301   -7.4014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5142  -13.9681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.2974  -14.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  7  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  9 16  1  0
 16 17  2  0
  3 18  1  0
 18 19  1  0
M  END
>  <MOL_ID>
molbank-2024-M1782-s002

>  <DOI>
10.3390/M1782

$$$$

File : molbank-2024-M1782-s002-mod.mol

 19 20  0  0  0  0  0  0  0  0999 V2000
   -0.9895   -2.2081   -0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1075   -3.0179    0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3743   -2.4521    0.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5182   -1.0721    0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4009   -0.2612    0.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1328   -0.8269    0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2709   -0.4383   -0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0971    0.6755   -0.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    1.8426    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0169    1.3932    0.0097 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5951    3.1456    0.0033 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5564    4.1269    0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1764    5.5257    0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0615    5.7920   -1.5284 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5611    0.6833   -0.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1733   -0.3643   -0.0393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4748   -3.2500    0.0298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2527   -4.6616    0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  7  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  9 16  1  0
 16 17  2  0
  3 18  1  0
 18 19  1  0
M  END
>  <MOL_ID>
molbank-2024-M1782-s002-mod

>  <DOI>
10.3390/M1782

$$$$

File : molbank-2024-M1781-s002.mol

 88 93  0  0  0  0  0  0  0  0999 V2000
    2.0334    0.3271    3.4015 Rh     0
    2.6790   -1.9758    3.3487 Ge     0
    4.9921   -3.3419    3.5494 S      0
    4.3204    0.9164    3.4830 Cl     0
    0.9475   -3.4282    3.2512 Cl     0
    3.9740   -2.9495    2.3020 N      0
    3.8271   -2.8504    4.6223 N      0
    4.9874   -5.1309    3.6330 C      0
    0.0360   -0.1516    3.9800 C      0
    0.3927   -0.9150    4.4190 H      0
    6.1786   -5.7397    3.9912 C      0
    6.9586   -5.2214    4.1501 H      0
    3.8371   -5.8584    3.3833 C      0
    3.0274   -5.4184    3.1520 H      0
    0.1242   -0.0945    2.5873 C      0
    0.5163   -0.8397    2.1472 H      0
    4.4905   -2.7196    0.9294 C      0
    1.5201    2.2541    4.3162 C      0
    2.3983    2.3087    4.6755 H      0
    1.3853    2.3977    2.9689 C      0
    2.1789    2.4919    2.4547 H      0
    4.4423   -3.8516    6.7837 C      0
    3.6616   -4.4395    6.7088 H      0
    4.6149   -3.6569    7.7285 H      0
    5.2237   -4.2945    6.3929 H      0
    3.8878   -7.2356    3.4765 C      0
    3.1115   -7.7515    3.2948 H      0
    4.1698   -2.5451    6.0364 C      0
   -0.5966    0.9351    4.8365 C      0
   -1.0007    0.5148    5.6363 H      0
   -1.3255    1.3623    4.3208 H      0
   -0.3479    1.0472    1.7206 C      0
   -1.3358    1.0135    1.6603 H      0
    0.0123    0.9230    0.8065 H      0
    2.9327   -1.8744    6.6221 C      0
    2.7414   -1.0521    6.1245 H      0
    3.0945   -1.6568    7.5635 H      0
    2.1679   -2.4832    6.5537 H      0
    5.0654   -4.0223    0.3860 C      0
    5.8294   -4.2967    0.9354 H      0
    5.3597   -3.8889   -0.5391 H      0
    4.3772   -4.7196    0.4125 H      0
    0.3809    2.0144    5.2903 C      0
   -0.1152    2.8616    5.4166 H      0
    0.7596    1.7538    6.1671 H      0
    6.2114   -7.1225    4.1141 C      0
    7.0113   -7.5550    4.3874 H      0
    5.5363   -1.6105    0.8921 C      0
    5.1723   -0.8052    1.3152 H      0
    5.7708   -1.4143   -0.0382 H      0
    6.3369   -1.9010    1.3773 H      0
    5.3617   -1.6016    6.1386 C      0
    6.1663   -2.0535    5.8092 H      0
    5.4935   -1.3418    7.0749 H      0
    5.1923   -0.8011    5.5991 H      0
    0.0654    2.4196    2.2281 C      0
    0.1363    3.0393    1.4591 H      0
   -0.6385    2.7653    2.8317 H      0
    3.2616   -2.3067    0.1138 C      0
    2.5818   -3.0114    0.1678 H      0
    3.5198   -2.1738   -0.8220 H      0
    2.8957   -1.4722    0.4740 H      0
    5.0798   -7.8721    3.8370 C      0
    5.1131   -8.8195    3.8934 H      0
    0.0807    7.7620    6.6758 C      0
    0.0340    8.6703    6.4020 H      0
   -0.6991    7.3174    7.7206 C      0
   -1.2759    7.9225    8.1721 H      0
    0.9305    6.8899    6.0255 C      0
    1.4751    7.1978    5.3107 H      0
    0.2057    5.1236    7.4619 C      0
    0.2523    4.2153    7.7357 H      0
    0.9854    5.5682    6.4171 C      0
    1.5622    4.9631    5.9656 H      0
   -0.6442    5.9957    8.1122 C      0
   -1.1888    5.6878    8.8270 H      0
    1.1482    6.7875    0.5867 C      0
    1.9397    7.1239    0.9912 H      0
    0.1736    6.1890    1.3714 C      0
    0.2898    6.1235    2.3126 H      0
    0.9770    6.8982   -0.7733 C      0
    1.6435    7.3204   -1.3023 H      0
   -1.1420    5.7961   -0.5867 C      0
   -1.9335    5.4597   -0.9912 H      0
   -0.1675    6.3946   -1.3714 C      0
   -0.2836    6.4601   -2.3126 H      0
   -0.9709    5.6854    0.7733 C      0
   -1.6374    5.2632    1.3023 H      0
  1  2  1
  1  4  1
  1  9  1
  1 15  1
  1 18  1
  1 20  1
  2  5  1
  2  6  1
  2  7  1
  3  6  1
  3  7  1
  3  8  1
  6 17  1
  7 28  1
  8 11  1
  8 13  1
  9 10  1
  9 15  1
  9 29  1
 11 12  1
 11 46  1
 13 14  1
 13 26  1
 15 16  1
 15 32  1
 17 39  1
 17 48  1
 17 59  1
 18 19  1
 18 20  1
 18 43  1
 20 21  1
 20 56  1
 22 23  1
 22 24  1
 22 25  1
 22 28  1
 26 27  1
 26 63  1
 28 35  1
 28 52  1
 29 30  1
 29 31  1
 29 43  1
 32 33  1
 32 34  1
 32 56  1
 35 36  1
 35 37  1
 35 38  1
 39 40  1
 39 41  1
 39 42  1
 43 44  1
 43 45  1
 46 47  1
 46 63  1
 48 49  1
 48 50  1
 48 51  1
 52 53  1
 52 54  1
 52 55  1
 56 57  1
 56 58  1
 59 60  1
 59 61  1
 59 62  1
 63 64  1
 65 66  1
 65 67  1
 65 69  1
 67 68  1
 67 75  1
 69 70  1
 69 73  1
 71 72  1
 71 73  1
 71 75  1
 73 74  1
 75 76  1
 77 78  1
 77 79  1
 77 81  1
 79 80  1
 79 87  1
 81 82  1
 81 85  1
 83 84  1
 83 85  1
 83 87  1
 85 86  1
 87 88  1
M  END
>  <MOL_ID>
molbank-2024-M1781-s002

>  <DOI>
10.3390/M1781

$$$$

File : molbank-2024-M1781-s002-mod.mol

 88 93  0  0  0  0  0  0  0  0999 V2000
    2.0334    0.3271    3.4015 Rh     0
    2.6790   -1.9758    3.3487 Ge     0
    4.9921   -3.3419    3.5494 S      0
    4.3204    0.9164    3.4830 Cl     0
    0.9475   -3.4282    3.2512 Cl     0
    3.9740   -2.9495    2.3020 N      0
    3.8271   -2.8504    4.6223 N      0
    4.9874   -5.1309    3.6330 C      0
    0.0360   -0.1516    3.9800 C      0
    0.3927   -0.9150    4.4190 H      0
    6.1786   -5.7397    3.9912 C      0
    6.9586   -5.2214    4.1501 H      0
    3.8371   -5.8584    3.3833 C      0
    3.0274   -5.4184    3.1520 H      0
    0.1242   -0.0945    2.5873 C      0
    0.5163   -0.8397    2.1472 H      0
    4.4905   -2.7196    0.9294 C      0
    1.5201    2.2541    4.3162 C      0
    2.3983    2.3087    4.6755 H      0
    1.3853    2.3977    2.9689 C      0
    2.1789    2.4919    2.4547 H      0
    4.4423   -3.8516    6.7837 C      0
    3.6616   -4.4395    6.7088 H      0
    4.6149   -3.6569    7.7285 H      0
    5.2237   -4.2945    6.3929 H      0
    3.8878   -7.2356    3.4765 C      0
    3.1115   -7.7515    3.2948 H      0
    4.1698   -2.5451    6.0364 C      0
   -0.5966    0.9351    4.8365 C      0
   -1.0007    0.5148    5.6363 H      0
   -1.3255    1.3623    4.3208 H      0
   -0.3479    1.0472    1.7206 C      0
   -1.3358    1.0135    1.6603 H      0
    0.0123    0.9230    0.8065 H      0
    2.9327   -1.8744    6.6221 C      0
    2.7414   -1.0521    6.1245 H      0
    3.0945   -1.6568    7.5635 H      0
    2.1679   -2.4832    6.5537 H      0
    5.0654   -4.0223    0.3860 C      0
    5.8294   -4.2967    0.9354 H      0
    5.3597   -3.8889   -0.5391 H      0
    4.3772   -4.7196    0.4125 H      0
    0.3809    2.0144    5.2903 C      0
   -0.1152    2.8616    5.4166 H      0
    0.7596    1.7538    6.1671 H      0
    6.2114   -7.1225    4.1141 C      0
    7.0113   -7.5550    4.3874 H      0
    5.5363   -1.6105    0.8921 C      0
    5.1723   -0.8052    1.3152 H      0
    5.7708   -1.4143   -0.0382 H      0
    6.3369   -1.9010    1.3773 H      0
    5.3617   -1.6016    6.1386 C      0
    6.1663   -2.0535    5.8092 H      0
    5.4935   -1.3418    7.0749 H      0
    5.1923   -0.8011    5.5991 H      0
    0.0654    2.4196    2.2281 C      0
    0.1363    3.0393    1.4591 H      0
   -0.6385    2.7653    2.8317 H      0
    3.2616   -2.3067    0.1138 C      0
    2.5818   -3.0114    0.1678 H      0
    3.5198   -2.1738   -0.8220 H      0
    2.8957   -1.4722    0.4740 H      0
    5.0798   -7.8721    3.8370 C      0
    5.1131   -8.8195    3.8934 H      0
    0.0807    7.7620    6.6758 C      0
    0.0340    8.6703    6.4020 H      0
   -0.6991    7.3174    7.7206 C      0
   -1.2759    7.9225    8.1721 H      0
    0.9305    6.8899    6.0255 C      0
    1.4751    7.1978    5.3107 H      0
    0.2057    5.1236    7.4619 C      0
    0.2523    4.2153    7.7357 H      0
    0.9854    5.5682    6.4171 C      0
    1.5622    4.9631    5.9656 H      0
   -0.6442    5.9957    8.1122 C      0
   -1.1888    5.6878    8.8270 H      0
    1.1482    6.7875    0.5867 C      0
    1.9397    7.1239    0.9912 H      0
    0.1736    6.1890    1.3714 C      0
    0.2898    6.1235    2.3126 H      0
    0.9770    6.8982   -0.7733 C      0
    1.6435    7.3204   -1.3023 H      0
   -1.1420    5.7961   -0.5867 C      0
   -1.9335    5.4597   -0.9912 H      0
   -0.1675    6.3946   -1.3714 C      0
   -0.2836    6.4601   -2.3126 H      0
   -0.9709    5.6854    0.7733 C      0
   -1.6374    5.2632    1.3023 H      0
  1  2  1
  1  4  1
  1  9  1
  1 15  1
  1 18  1
  1 20  1
  2  5  1
  2  6  1
  2  7  1
  3  6  1
  3  7  1
  3  8  1
  6 17  1
  7 28  1
  8 11  1
  8 13  1
  9 10  1
  9 15  1
  9 29  1
 11 12  1
 11 46  1
 13 14  1
 13 26  1
 15 16  1
 15 32  1
 17 39  1
 17 48  1
 17 59  1
 18 19  1
 18 20  1
 18 43  1
 20 21  1
 20 56  1
 22 23  1
 22 24  1
 22 25  1
 22 28  1
 26 27  1
 26 63  1
 28 35  1
 28 52  1
 29 30  1
 29 31  1
 29 43  1
 32 33  1
 32 34  1
 32 56  1
 35 36  1
 35 37  1
 35 38  1
 39 40  1
 39 41  1
 39 42  1
 43 44  1
 43 45  1
 46 47  1
 46 63  1
 48 49  1
 48 50  1
 48 51  1
 52 53  1
 52 54  1
 52 55  1
 56 57  1
 56 58  1
 59 60  1
 59 61  1
 59 62  1
 63 64  1
 65 66  1
 65 67  1
 65 69  1
 67 68  1
 67 75  1
 69 70  1
 69 73  1
 71 72  1
 71 73  1
 71 75  1
 73 74  1
 75 76  1
 77 78  1
 77 79  1
 77 81  1
 79 80  1
 79 87  1
 81 82  1
 81 85  1
 83 84  1
 83 85  1
 83 87  1
 85 86  1
 87 88  1
M  END
>  <MOL_ID>
molbank-2024-M1781-s002-mod

>  <DOI>
10.3390/M1781

$$$$

File : molbank-2024-M1780-s002.mol

 28 32  0  0  1  0  0  0  0  0999 V2000
    0.7120    0.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7120    0.4111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7120   -0.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7120   -0.4111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4240   -0.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4240    0.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1360    0.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8480    0.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5600    0.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2719    0.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2719    1.6443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5600    2.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8480    1.6443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7415    1.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6830    0.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0941    0.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1360   -0.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8480   -0.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5600   -0.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2719   -0.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2719   -1.6443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5600   -2.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8480   -1.6443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7415   -1.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6830   -0.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0941   -0.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  1  0
  3  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  2  0
 11 16  1  6
 13 16  1  6
 12 17  1  0
 12 18  1  0
  7 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  2  0
 21 26  1  6
 23 26  1  6
 22 27  1  0
 22 28  1  0
M  END
>  <MOL_ID>
molbank-2024-M1780-s002

>  <DOI>
10.3390/M1780

$$$$

File : molbank-2024-M1780-s002-mod.mol

 28 32  0  0  1  0  0  0  0  0999 V2000
   -2.1517    1.3551    1.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8370    1.9323    2.3520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3017    1.2770    3.5535 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8503    1.4815    3.6590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1650    0.9043    2.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7003    1.5596    1.2166 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0127    1.0858    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9893    1.7507    4.7621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4512    1.3006    4.7268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1565    1.7866    5.9666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1081    0.9963    7.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8489    1.9180    8.4689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3344    2.3101    8.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5213    3.3659    7.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8324    2.9127    5.9698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5468    0.8745    7.8222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5227    1.1685    9.7622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8769    3.0627    8.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7527    1.5927   -1.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0473    1.1066   -2.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1307    1.8653   -3.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2696    0.9076   -3.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    0.5763   -4.6825 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3120   -0.4468   -4.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4239    0.0077   -3.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9052    2.0301   -4.5804 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5817    1.6150   -3.7988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4548   -0.2668   -2.4912 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  1  0
  3  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  2  0
 11 16  1  0
 13 16  1  0
 12 17  1  0
 12 18  1  0
  7 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  2  0
 21 26  1  0
 23 26  1  0
 22 27  1  0
 22 28  1  0
M  END
>  <MOL_ID>
molbank-2024-M1780-s002-mod

>  <DOI>
10.3390/M1780

$$$$

File : molbank-2024-M1779-s009.mol

 33 36  0  0  0  0  0  0  0  0999 V2000
    4.7140   -0.2332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9995   -0.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2851   -0.2332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5311   -0.5689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9794    0.0441    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3919    0.7585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1986    0.5872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5707    0.2332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2851    0.6457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9995    0.2332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7140    0.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4284    0.2332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4284   -0.5918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7140   -1.0043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9995   -0.5918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1428    0.6457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8572    0.2332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8572   -0.5918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1428   -1.0043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4284   -0.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1428   -0.2332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1428    0.5918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4284    1.0043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7140    0.5918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4284   -1.4707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8572    1.0043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4284    1.8293    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8557    0.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1413    0.2329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4267    0.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2876    0.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0452    0.6448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1428   -1.8293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  3  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 12 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 13  1  0
  1 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24  1  1  0
 20 25  2  0
 22 26  2  0
 23 27  1  0
  8 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32  5  1  0
 19 33  2  0
M  END
>  <MOL_ID>
molbank-2024-M1779-s009

>  <DOI>
10.3390/M1779

$$$$

File : molbank-2024-M1779-s009-mod.mol

 33 36  0  0  0  0  0  0  0  0999 V2000
    6.9772   12.2735   -0.5546 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1228   10.9732   -1.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2410    9.9612   -0.5287 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9881    9.6008   -0.8923 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5883    8.6700    0.0048 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5404    8.4916    0.8524 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5425    9.2428    0.5587 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2479    2.0193    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0163    1.3532    0.0095 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1912   -0.7067    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1728   -2.0941    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0622   -2.7655   -0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2560   -2.0434   -0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2215   -0.6781   -0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3194   -2.8042    0.0096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3337   -4.1417    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2118   -4.8828   -0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0549   -4.2395   -0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7857   12.5946    0.4716 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6743   13.7820    1.0955 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7447   14.6743    0.6987 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8855   14.3502   -0.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0223   13.1539   -0.9928 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6297   11.8008    0.8407 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6443   15.7490    1.2627 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9462   15.2281   -0.7961 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0269    3.5332    0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3806    4.2463    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1596    5.7602    0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5132    6.4733    0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2922    7.9872    0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0925   -4.8798   -0.0341 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  3  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 12 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 13  1  0
  1 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24  1  1  0
 20 25  2  0
 22 26  2  0
 23 27  1  0
  8 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32  5  1  0
 19 33  2  0
M  END
>  <MOL_ID>
molbank-2024-M1779-s009-mod

>  <DOI>
10.3390/M1779

$$$$

File : molbank-2024-M1779-s008.mol

 32 35  0  0  0  0  0  0  0  0999 V2000
    4.3487    0.0891    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6343   -0.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9199    0.0891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1659   -0.2466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6142    0.3664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0267    1.0808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8334    0.9095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2054   -0.0891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9199    0.3234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6343   -0.0891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3487    0.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0632   -0.0891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0632   -0.9141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3487   -1.3266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6343   -0.9141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7776    0.3234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4920   -0.0891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4920   -0.9141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7776   -1.3266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0632   -0.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7776    0.0891    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7776    0.9141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0632    1.3266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3487    0.9141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0632   -1.1484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4920    1.3266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0632    2.1516    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4904    0.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7761   -0.0893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0615    0.3230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6528   -0.0898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7776   -2.1516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  3  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 12 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 13  1  0
  1 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24  1  1  0
 20 25  2  0
 22 26  2  0
 23 27  1  0
  8 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31  5  1  0
 19 32  2  0
M  END
>  <MOL_ID>
molbank-2024-M1779-s008

>  <DOI>
10.3390/M1779

$$$$

File : molbank-2024-M1779-s008-mod.mol

 32 35  0  0  0  0  0  0  0  0999 V2000
   15.2315   -1.2674   -0.7050 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1221   -1.9749   -1.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8320   -1.6259   -0.6529 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9523   -0.6623   -1.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9497   -0.7089   -0.1055 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2180   -1.6373    0.7447 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3311   -2.2071    0.4429 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7693    0.2228   -0.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5912   -0.5859   -0.0351 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3987    0.0624   -0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2212   -0.6664   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0170    1.4015    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1779    2.1218    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3700    1.4556   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1602   -0.6882    0.0098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3505   -0.0781    0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4839    1.2599    0.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3247    2.0814    0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8866   -1.8457    0.3179 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9094   -1.2187    0.9280 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2963    0.0069    0.5205 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6158    0.6291   -0.5560 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5962   -0.0245   -1.1538 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5500   -2.9511    0.6965 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2223    0.5740    1.0720 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9853    1.8569   -0.9816 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0060   -0.6778   -0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2674    0.1881   -0.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5042   -0.7124   -0.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7655    0.1535   -0.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4082    3.2979    0.0400 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  3  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 12 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 13  1  0
  1 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24  1  1  0
 20 25  2  0
 22 26  2  0
 23 27  1  0
  8 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31  5  1  0
 19 32  2  0
M  END
>  <MOL_ID>
molbank-2024-M1779-s008-mod

>  <DOI>
10.3390/M1779

$$$$

File : molbank-2024-M1779-s007.mol

 31 34  0  0  0  0  0  0  0  0999 V2000
    3.9156   -0.3066    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1497   -0.6131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5013   -0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7072   -0.3280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2484    0.3573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7584    1.0057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5325    0.7213    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9267    0.4604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6411    0.8729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3555    0.4604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0700    0.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7844    0.4604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7844   -0.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0700   -0.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3555   -0.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4988    0.8729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2133    0.4604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2133   -0.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4988   -0.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5640   -0.8166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3299   -0.5100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4474    0.3066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7990    0.8166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0331    0.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4465   -1.6332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2133    0.6131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9164    1.6332    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2117    0.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4974    0.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2173    0.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4988   -1.6021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  3  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 12 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 13  1  0
  1 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24  1  1  0
 20 25  2  0
 22 26  2  0
 23 27  1  0
  8 28  1  0
 28 29  1  0
 29 30  1  0
 30  5  1  0
 19 31  2  0
M  END
>  <MOL_ID>
molbank-2024-M1779-s007

>  <DOI>
10.3390/M1779

$$$$

File : molbank-2024-M1779-s007-mod.mol

 31 34  0  0  0  0  0  0  0  0999 V2000
    0.7731    1.2315    9.2404 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7297    1.3626    8.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0552    0.9968    6.8415 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4758    1.8471    5.9621 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0036    1.0805    4.9520 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2790   -0.1488    5.2158 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9110   -0.2321    6.3331 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0127    1.0858    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7038    1.5592   -1.1497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1946    1.2080   -2.3580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8199    1.6361   -3.5170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2997    1.2773   -4.7523 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8581    0.4819   -4.8062 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4765    0.0580   -3.6296 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9560    0.4245   -2.4212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8881    1.6796   -5.8973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4100    1.3502   -7.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6897    0.5946   -7.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3909    0.1143   -6.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6596    0.0580    9.8885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2109   -0.0907   10.9041 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9877    0.9413   11.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8795    2.1840   10.6177 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0058    2.3074    9.6051 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3538   -0.8819    9.5519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7748    0.8071   12.2105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6477    3.2321   10.9872 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7288    1.5792    1.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0111    1.0724    2.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7050    1.5658    3.7651 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3914   -0.5735   -6.2442 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  3  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 12 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 13  1  0
  1 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24  1  1  0
 20 25  2  0
 22 26  2  0
 23 27  1  0
  8 28  1  0
 28 29  1  0
 29 30  1  0
 30  5  1  0
 19 31  2  0
M  END
>  <MOL_ID>
molbank-2024-M1779-s007-mod

>  <DOI>
10.3390/M1779

$$$$

File : molbank-2024-M1779-s006.mol

 30 33  0  0  0  0  0  0  0  0999 V2000
    3.5108    0.0676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7964   -0.3449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0820    0.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3280   -0.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7763    0.3449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1888    1.0593    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9955    0.8880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0619   -0.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3676   -0.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0820    0.3449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7964   -0.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5108    0.3449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2253   -0.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2253   -0.8926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5108   -1.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7964   -0.8926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9397    0.3449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6541   -0.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6541   -0.8926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9397   -1.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9397   -2.1301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2253   -0.3449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9397    0.0676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9397    0.8926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2253    1.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5108    0.8926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2253   -1.1699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6541    1.3051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2253    2.1301    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6526    0.3449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  3  1  0
  5  8  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 13 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 14  1  0
 20 21  2  0
  1 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26  1  1  0
 22 27  2  0
 24 28  2  0
 25 29  1  0
  9 30  1  0
 30  8  1  0
M  END
>  <MOL_ID>
molbank-2024-M1779-s006

>  <DOI>
10.3390/M1779

$$$$

File : molbank-2024-M1779-s006-mod.mol

 30 33  0  0  0  0  0  0  0  0999 V2000
   12.7334   -1.2327   -0.6812 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6240   -1.9402   -1.3253 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3338   -1.5912   -0.6290 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4542   -0.6276   -0.9892 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4516   -0.6742   -0.0816 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7199   -1.6026    0.7685 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8330   -2.1725    0.4667 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2674    0.1881   -0.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7693    0.2228   -0.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5912   -0.5859   -0.0351 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3987    0.0624   -0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2212   -0.6664   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0170    1.4015    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1779    2.1218    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3700    1.4556   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1602   -0.6882    0.0098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3505   -0.0781    0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4839    1.2599    0.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3247    2.0814    0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4082    3.2979    0.0400 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3885   -1.8110    0.3418 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4112   -1.1840    0.9519 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7982    0.0416    0.5443 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1177    0.6638   -0.5322 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0980    0.0102   -1.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0519   -2.9165    0.7204 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7242    0.6087    1.0958 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4872    1.8916   -0.9577 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0060   -0.6778   -0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  3  1  0
  5  8  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 13 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 14  1  0
 20 21  2  0
  1 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26  1  1  0
 22 27  2  0
 24 28  2  0
 25 29  1  0
  9 30  1  0
 30  8  1  0
M  END
>  <MOL_ID>
molbank-2024-M1779-s006-mod

>  <DOI>
10.3390/M1779

$$$$

File : molbank-2024-M1779-s005.mol

 33 36  0  0  0  0  0  0  0  0999 V2000
    5.0712   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3567   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6423   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8884   -0.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3366   -0.1352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7491    0.5792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5558    0.4079    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2135    0.0539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9279    0.4664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6423    0.0539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3567    0.4664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0712    0.0539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0712   -0.7711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3567   -1.1836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6423   -0.7711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7856    0.4664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5000    0.0539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5000   -0.7711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7856   -1.1836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7856   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7856    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0712    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7856   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2145    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7856    1.6500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4985    0.4664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2145    0.4664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7841    0.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0695    0.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6448    0.0532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4024    0.4654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  3  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 12 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 13  1  0
  1 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24  1  1  0
 20 25  2  0
 22 26  2  0
 23 27  1  0
  8 28  1  0
 17 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33  5  1  0
M  END
>  <MOL_ID>
molbank-2024-M1779-s005

>  <DOI>
10.3390/M1779

$$$$

File : molbank-2024-M1779-s005-mod.mol

 33 36  0  0  0  0  0  0  0  0999 V2000
  -15.3426    1.6246   -0.4727 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2948    2.4145   -1.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9734    2.1495   -0.4497 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0340    1.2534   -0.8326 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0240    1.3608    0.0615 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3440    2.2596    0.9255 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4984    2.7532    0.6455 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5955    1.8147    0.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3844    1.0563    0.0191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2202    1.7543    0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0126    1.0758    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1775    1.7877    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1413    3.1945    0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0880    3.8636    0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2496    3.1476    0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3654    1.1460   -0.0144 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5260    1.8203   -0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5637    3.2298   -0.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4037    3.9366   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0215    2.1454    0.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9891    1.4423    1.1828 N   0  0  0  0  0  0  0  0  0  0  0  0
  -17.2954    0.1968    0.7670 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5889   -0.3654   -0.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6262    0.3639   -0.9302 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7573    3.2677    0.9518 O   0  0  0  0  0  0  0  0  0  0  0  0
  -18.1715   -0.4392    1.3249 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8780   -1.6117   -0.7597 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7934    0.8629    0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5733    1.1988   -0.0360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0901    1.6749    0.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2879    0.7230    0.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5846    1.5351    0.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7825    0.5832    0.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  3  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 12 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 13  1  0
  1 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24  1  1  0
 20 25  2  0
 22 26  2  0
 23 27  1  0
  8 28  1  0
 17 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33  5  1  0
M  END
>  <MOL_ID>
molbank-2024-M1779-s005-mod

>  <DOI>
10.3390/M1779

$$$$

File : molbank-2024-M1779-s004.mol

 32 35  0  0  0  0  0  0  0  0999 V2000
    4.7059   -0.3234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9915   -0.7359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2771   -0.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5231   -0.6591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9714   -0.0461    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3839    0.6683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1906    0.4970    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8482   -0.5016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5627   -0.0891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2771   -0.5016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9915   -0.0891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7059   -0.5016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7059   -1.3266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9915   -1.7391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2771   -1.3266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4204   -0.0891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1348   -0.5016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1348   -1.3266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4204   -1.7391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4204   -0.7359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1348   -0.3234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1348    0.5016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4204    0.9141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7059    0.5016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4204   -1.5609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8492    0.9141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4204    1.7391    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1332   -0.0891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8492   -0.0891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4189   -0.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2957   -0.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0101   -0.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  3  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 12 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 13  1  0
  1 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24  1  1  0
 20 25  2  0
 22 26  2  0
 23 27  1  0
  8 28  1  0
 17 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32  5  1  0
M  END
>  <MOL_ID>
molbank-2024-M1779-s004

>  <DOI>
10.3390/M1779

$$$$

File : molbank-2024-M1779-s004-mod.mol

 32 35  0  0  0  0  0  0  0  0999 V2000
  -13.9887   -0.1208    0.6234 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8535   -0.7883    1.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5760   -0.3776    0.5793 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7393    0.6180    0.9544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7316    0.6237    0.0514 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9567   -0.3057   -0.8102 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0462   -0.9251   -0.5203 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5955    1.8147    0.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3844    1.0563    0.0191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2202    1.7543    0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0126    1.0758    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1775    1.7877    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1413    3.1945    0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0880    3.8636    0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2496    3.1476    0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3654    1.1460   -0.0144 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5260    1.8203   -0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5637    3.2298   -0.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4037    3.9366   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6143   -0.7147   -0.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6598   -0.1244   -1.0173 N   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0997    1.0793   -0.5983 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4508    1.7174    0.4884 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4073    1.1005    1.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2298   -1.8007   -0.7981 O   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0462    1.6131   -1.1481 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8736    2.9238    0.9256 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7934    0.8629    0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5733    1.1988   -0.0360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0901    1.6749    0.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2879    0.7230    0.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5846    1.5351    0.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  3  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 12 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 13  1  0
  1 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24  1  1  0
 20 25  2  0
 22 26  2  0
 23 27  1  0
  8 28  1  0
 17 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32  5  1  0
M  END
>  <MOL_ID>
molbank-2024-M1779-s004-mod

>  <DOI>
10.3390/M1779

$$$$

File : molbank-2024-M1779-s003.mol

 31 34  0  0  0  0  0  0  0  0999 V2000
    4.2728   -0.3066    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5069   -0.6131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8585   -0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0644   -0.3280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6056    0.3573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1157    1.0057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8897    0.7213    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5695    0.4604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2839    0.8729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9983    0.4604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7128    0.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4272    0.4604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4272   -0.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7128   -0.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9983   -0.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1416    0.8729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8560    0.4604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8560   -0.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1416   -0.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9212   -0.8166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6871   -0.5100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8046    0.3066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1562    0.8166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3903    0.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8037   -1.6332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5705    0.6131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2737    1.6332    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8545    0.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5705    0.8729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1401    0.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5745    0.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  3  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 12 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 13  1  0
  1 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24  1  1  0
 20 25  2  0
 22 26  2  0
 23 27  1  0
  8 28  1  0
 17 29  2  0
 28 30  1  0
 30 31  1  0
 31  5  1  0
M  END
>  <MOL_ID>
molbank-2024-M1779-s003

>  <DOI>
10.3390/M1779

$$$$

File : molbank-2024-M1779-s003-mod.mol

 31 34  0  0  0  0  0  0  0  0999 V2000
  -12.8481    1.7644   -0.4837 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8002    2.5543   -1.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4789    2.2893   -0.4607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5395    1.3932   -0.8436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5295    1.5006    0.0505 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8495    2.3994    0.9145 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0039    2.8930    0.6345 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5955    1.8147    0.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3844    1.0563    0.0191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2202    1.7543    0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0126    1.0758    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1775    1.7877    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1413    3.1945    0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0880    3.8636    0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2496    3.1476    0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3654    1.1460   -0.0144 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5260    1.8203   -0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5637    3.2298   -0.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4037    3.9366   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5270    2.2852    0.5546 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4945    1.5821    1.1717 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8009    0.3366    0.7560 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0944   -0.2256   -0.3366 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1316    0.5037   -0.9412 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2628    3.4076    0.9408 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6770   -0.2994    1.3139 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3835   -1.4719   -0.7707 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7934    0.8629    0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5733    1.1988   -0.0360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0901    1.6749    0.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2879    0.7230    0.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  3  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 12 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 13  1  0
  1 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24  1  1  0
 20 25  2  0
 22 26  2  0
 23 27  1  0
  8 28  1  0
 17 29  2  0
 28 30  1  0
 30 31  1  0
 31  5  1  0
M  END
>  <MOL_ID>
molbank-2024-M1779-s003-mod

>  <DOI>
10.3390/M1779

$$$$

File : molbank-2024-M1779-s002.mol

 30 33  0  0  0  0  0  0  0  0999 V2000
    3.8680   -0.3449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1536   -0.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4392   -0.3449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6852   -0.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1335   -0.0676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5460    0.6468    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3527    0.4755    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4191   -0.4801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0103   -0.4801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7248   -0.0676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4392   -0.4801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1536   -0.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8680   -0.4801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8680   -1.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1536   -1.7176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4392   -1.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5825   -0.0676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2969   -0.4801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2969   -1.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5825   -1.7176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5825   -0.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2969   -0.3449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2969    0.4801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5825    0.8926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8680    0.4801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5825   -1.5824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0113    0.8926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5825    1.7176    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2953   -0.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0113   -0.0676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  3  1  0
  5  8  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 13 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 14  1  0
  1 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25  1  1  0
 21 26  2  0
 23 27  2  0
 24 28  1  0
  9 29  1  0
 29  8  1  0
 18 30  2  0
M  END
>  <MOL_ID>
molbank-2024-M1779-s002

>  <DOI>
10.3390/M1779

$$$$

File : molbank-2024-M1779-s002-mod.mol

 30 33  0  0  0  0  0  0  0  0999 V2000
   -2.4200    7.1089    5.2893 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8169    5.8034    5.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8952    4.9396    4.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9339    4.7797    3.3971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4399    3.9205    2.4824 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6293    3.5940    2.8504 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9286    4.1805    3.9554 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7542    3.4480    1.2771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0173    1.4248    0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6051   -0.6064   -1.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6563   -1.9891   -1.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2721   -2.6057   -2.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8383   -1.8150   -3.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7773   -0.4191   -3.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1626    0.1714   -2.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333   -3.9521   -2.2809 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9260   -4.5641   -3.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5135   -3.8341   -4.3716 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4866   -2.4761   -4.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7334    7.2977    5.5120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3137    8.4865    5.2642 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5829    9.5137    4.7859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1981    9.3300    4.5462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6400    8.1284    4.8085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4057    6.3812    5.9440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1079   10.5897    4.5624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4456   10.3445    4.0668 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7334    1.9182    1.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9567   -5.7813   -3.3501 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  3  1  0
  5  8  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 13 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 14  1  0
  1 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25  1  1  0
 21 26  2  0
 23 27  2  0
 24 28  1  0
  9 29  1  0
 29  8  1  0
 18 30  2  0
M  END
>  <MOL_ID>
molbank-2024-M1779-s002-mod

>  <DOI>
10.3390/M1779

$$$$

File : molbank-2024-M1778-s003.mol

 16 17  0  0  0  0  0  0  0  0999 V2000
    1.1314   -0.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1980   -1.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0006   -1.1923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4301   -0.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8929    0.1382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5718   -1.5387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4270    0.2503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0837    0.9408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2971   -0.1450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0015    0.2845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4467    1.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9818    1.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6862    1.5387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4103    1.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4301    0.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7257   -0.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  2  6  1  0
  1  7  1  0
  5  8  2  0
  7  9  1  0
  9 10  1  0
  7 11  2  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 10  1  0
M  END
>  <MOL_ID>
molbank-2024-M1778-s003

>  <DOI>
10.3390/M1778

$$$$

File : molbank-2024-M1778-s003-mod.mol

 16 17  0  0  0  0  0  0  0  0999 V2000
   -4.8557    0.9425    0.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1091    1.5005    0.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0736    0.5712    0.4449 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4453   -0.7559    0.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9630   -0.4722    0.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3677    2.9846    0.4039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5995    1.6969    0.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0616   -1.2810    0.1613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4272    1.0411    0.0191 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2239    1.7541    0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6177    2.9134    0.1369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1042    2.9127    0.7800 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0872    3.6112    0.7866 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1582    3.1616    0.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0406    2.0113   -0.7221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1479    1.3079   -0.7328 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  2  6  1  0
  1  7  1  0
  5  8  2  0
  7  9  1  0
  9 10  1  0
  7 11  2  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 10  1  0
M  END
>  <MOL_ID>
molbank-2024-M1778-s003-mod

>  <DOI>
10.3390/M1778

$$$$

File : molbank-2024-M1778-s002.mol

 26 26  0  0  0  0  0  0  0  0999 V2000
   -1.2522   -0.1608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5377    0.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1768   -0.1608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8913    0.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6057   -0.1608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5377    1.0767    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8913    1.0767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2522    1.4892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2522    2.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1768   -0.9858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8913   -1.3983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5352   -1.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3202    0.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0347   -0.1608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7492    0.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7492    1.0767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0347    1.4892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3202    1.0767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8913   -2.0122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3202   -2.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0347   -1.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6222   -0.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4472   -2.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7492   -1.1872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6057   -1.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6057   -0.7747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  2  6  1  0
  4  7  2  0
  6  8  1  0
  8  9  1  0
  3 10  1  0
 10 11  2  0
 10 12  1  0
  5 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 12 19  1  0
 19 25  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 25 26  2  0
 20 25  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  8  19  20  21  22  23  24  25  26
M  SBL   1  1  19
M  SMT   1 NHBoc
M  SBV   1 19   -7.1204    4.3040
M  END
>  <MOL_ID>
molbank-2024-M1778-s002

>  <DOI>
10.3390/M1778

$$$$

File : molbank-2024-M1778-s002-mod.mol

 26 26  0  0  0  0  0  0  0  0999 V2000
   -2.1518   -0.2194   -0.7434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0346    1.2764   -0.8846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9275    1.9350   -0.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8841    3.4041   -0.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1402    4.0465    0.2216 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0072    1.9727   -1.5045 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7730    4.0402   -0.9080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2448    1.3012   -1.9089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1232    2.2791   -2.6919 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1631    1.1933    0.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0465    0.5908    1.1854 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4664    1.1466   -0.6173 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1201    5.4404    0.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3080    6.1590    0.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2847    7.5353    0.4102 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0802    8.1980    0.5597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1044    7.4855    0.5975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0884    6.1095    0.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4643    0.4238    0.1752 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6300   -0.4077    0.4245 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9542   -0.5497   -0.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5529    0.8359   -0.4039 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8518   -1.3264    0.8114 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8534   -1.3083   -1.4788 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7129    0.2566   -0.3038 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0110    0.7054   -1.3930 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  2  6  1  0
  4  7  2  0
  6  8  1  0
  8  9  1  0
  3 10  1  0
 10 11  2  0
 10 12  1  0
  5 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 12 19  1  0
 19 25  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 25 26  2  0
 20 25  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  8  19  20  21  22  23  24  25  26
M  SBL   1  1  19
M  SMT   1 NHBoc
M  SBV   1 19   -7.1204    4.3040
M  END
>  <MOL_ID>
molbank-2024-M1778-s002-mod

>  <DOI>
10.3390/M1778

$$$$

File : molbank-2024-M1777-s002.mol

 22 23  0  0  0  0  0  0  0  0999 V2000
   -2.1872   -0.6053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1872   -1.3853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5117   -1.7753    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8361   -1.3853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8361   -0.6053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5117   -0.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5117    0.5646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8361    0.9546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1606    0.5646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5148    0.9546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1903    0.5646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1320   -0.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7038   -0.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -0.6274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8651    0.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5802    0.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8348    1.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7185    1.7753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1606   -0.2153    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1606   -1.7753    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8627   -1.7753    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8627   -0.2153    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 11  1  0
 17 18  2  0
  5 19  1  0
  4 20  1  0
  2 21  1  0
  1 22  1  0
M  END
>  <MOL_ID>
molbank-2024-M1777-s002

>  <DOI>
10.3390/M1777

$$$$

File : molbank-2024-M1777-s002-mod.mol

 22 23  0  0  0  0  0  0  0  0999 V2000
    2.0632    8.3153    2.3411 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9956    9.6953    2.4084 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9892   10.2951    3.0210 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0093    9.6110    3.5864 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0018    8.2281    3.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0458    7.5573    2.9206 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0748    6.1633    2.8697 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0683    5.6871    1.4800 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1006    4.1575    1.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0939    3.6615    0.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1247    2.1969    0.0031 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4172    1.4929   -0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6490    0.8513    1.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0055   -0.5215    1.4202 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4887   -0.4906    1.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0185    1.5100    0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0780    2.1000    0.0186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0029    7.5365    4.1384 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9971   10.2709    4.2005 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9730   10.4394    1.8460 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0983    7.7101    1.7185 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 11  1  0
 17 18  2  0
  5 19  1  0
  4 20  1  0
  2 21  1  0
  1 22  1  0
M  END
>  <MOL_ID>
molbank-2024-M1777-s002-mod

>  <DOI>
10.3390/M1777

$$$$

File : molbank-2024-M1776-s002.mol

 12 13  0  0  0  0  0  0  0  0999 V2000
   27.2279  -12.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9576  -12.9298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6571  -13.4412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.3596  -12.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0943  -12.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5298  -11.3601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0943  -10.6085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.2279  -10.6085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.7924  -11.3601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3993  -11.3608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.9229  -11.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1328  -13.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9  1  1  0
  9 11  1  0
  6 10  2  0
  2 12  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  1  11
M  SBL   1  1  11
M  SMT   1 ^Me
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  1  12
M  SBL   2  1  13
M  SMT   2 ^Me
M  END
>  <MOL_ID>
molbank-2024-M1776-s002

>  <DOI>
10.3390/M1776

$$$$

File : molbank-2024-M1776-s002-mod.mol

 12 13  0  0  0  0  0  0  0  0999 V2000
    2.3931   -0.0350   -0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6917   -0.4093   -0.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4572    0.6944   -0.0367 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7088    1.8054   -0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4042    1.4475   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1087    2.1329    0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0168    1.3883    0.0097 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0919   -0.7082   -0.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0492    3.3490    0.0096 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0194   -2.2135   -0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1968   -1.8290   -0.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9  1  1  0
  9 11  1  0
  6 10  2  0
  2 12  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  1  11
M  SBL   1  1  11
M  SMT   1 ^Me
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  1  12
M  SBL   2  1  13
M  SMT   2 ^Me
M  END
>  <MOL_ID>
molbank-2024-M1776-s002-mod

>  <DOI>
10.3390/M1776

$$$$

File : molbank-2024-M1775-s002.mol

 26 28  0  0  0  0  0  0  0  0999 V2000
    1.3525   -0.1956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3506   -0.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6741   -1.3640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6722   -2.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3468   -2.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0233   -2.1472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0251   -1.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3449   -3.3156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6685   -3.7040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195   -3.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0289    0.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6779    0.1960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6798    0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0052    1.3676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0071    2.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6836    2.5360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6854    3.3160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0109    3.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6655    3.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674    2.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6711    0.9793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3457    1.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0222    0.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0241    0.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3495   -0.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6730    0.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  2  7  2  0
  5  8  1  0
  8  9  2  0
  8 10  1  0
  1 11  2  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 15 20  2  0
 14 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 21 26  2  0
M  CHG  2   8   1  10  -1
M  END
>  <MOL_ID>
molbank-2024-M1775-s002

>  <DOI>
10.3390/M1775

$$$$

File : molbank-2024-M1775-s002-mod.mol

 26 28  0  0  0  0  0  0  0  0999 V2000
    0.1989   -3.2710   -1.7631 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8777   -4.5613   -1.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7281   -5.6147   -2.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3642   -6.8162   -2.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1487   -6.9783   -1.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3015   -5.9379   -0.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6755   -4.7295   -0.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8278   -8.2703   -0.8128 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6954   -9.1879   -1.6028 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5190   -8.4160    0.1795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4913   -3.1258   -2.7531 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3454   -2.2557   -0.8890 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3272   -0.9771   -1.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5880    1.3474   -0.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2078    2.4767   -0.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3333    3.7163   -0.5454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6702    3.8267   -0.8791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4660    2.6974   -0.9275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9236    1.4571   -0.6474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5792   -0.5214    1.2926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9156   -0.8687    1.3585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4487   -1.3437    2.5422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6454   -1.4714    3.6599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3090   -1.1241    3.5940 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2253   -0.6541    2.4088 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  2  7  2  0
  5  8  1  0
  8  9  2  0
  8 10  1  0
  1 11  2  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 15 20  2  0
 14 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 21 26  2  0
M  CHG  2   8   1  10  -1
M  END
>  <MOL_ID>
molbank-2024-M1775-s002-mod

>  <DOI>
10.3390/M1775

$$$$

File : molbank-2024-M1774-s002.mol

 41 45  0  0  0  0  0  0  0  0999 V2000
    6.8110   -0.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5549   -0.8310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2189   -1.3157    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.8852   -0.8339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6332   -0.0518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7723   -1.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1627   -0.5314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5993   -1.8863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292    0.6167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1178    0.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9354    0.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4207    1.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0878    1.9402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2702    2.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7856    1.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3358    0.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7262    0.8241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9436    0.5721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7706   -0.2317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3801   -0.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8059   -2.0267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6280   -2.0284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2768   -0.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2768   -1.6149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5624   -2.0274    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8479   -1.6149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8479   -0.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5624   -0.3774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5624    0.4476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9912   -0.3774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1335   -0.3774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9912    0.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7062    0.8601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4207    0.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4207   -0.3774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7062   -0.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4191   -0.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7047   -0.3774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7047    0.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4191    0.8601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1335    0.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  2  0        0
  5  1  1  0        0
  2  6  1  0        0
  6  7  1  0        0
  6  8  2  0        0
  1  9  2  0        0
  5 10  1  0        0
 10 11  2  0        0
 11 12  1  0        0
 12 13  2  0        0
 13 14  1  0        0
 14 15  2  0        0
 15 10  1  0        0
  7 16  2  0        0
 16 17  1  0        0
 17 18  2  0        0
 18 19  1  0        0
 19 20  2  0        0
 20  7  1  0        0
  3 21  2  0        0
  3 22  2  0        0
 23 24  2  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 27  2  0        0
 27 28  1  0        0
 28 23  1  0        0
 28 29  2  0        0
 23 30  1  0        0
 27 31  1  0        0
 30 32  2  0        0
 32 33  1  0        0
 33 34  2  0        0
 34 35  1  0        0
 35 36  2  0        0
 36 30  1  0        0
 31 37  2  0        0
 37 38  1  0        0
 38 39  2  0        0
 39 40  1  0        0
 40 41  2  0        0
 41 31  1  0        0
M  STY  1   1 DAT
M  SLB  1   1   1
M  SDT   1 Text
M  SDD   1    -1.8664   -0.2339    DA    ALL  1       5
M  SED   1 m-CPBA (4 eq.)	DCM, rt, 24 h
M  STY  1   2 DAT
M  SLB  1   2   2
M  SDT   2 Text
M  SDD   2    -6.8239   -3.3626    DA    ALL  1       5
M  SED   2 6a
M  STY  1   3 DAT
M  SLB  1   3   3
M  SDT   3 Text
M  SDD   3     7.0923   -3.3172    DA    ALL  1       5
M  SED   3 8
M  END
>  <MOL_ID>
molbank-2024-M1774-s002

>  <DOI>
10.3390/M1774

$$$$

File : molbank-2024-M1774-s002-mod.mol

 41 45  0  0  0  0  0  0  0  0999 V2000
   -2.0185    2.5496   -0.6897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9467    1.9720   -1.2716 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0354    1.5469    0.0101 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8707    2.0839    1.3040 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9453    2.5968    0.7792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7207    1.7818   -2.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5770    1.2418   -3.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5839    2.0543   -3.3971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9573    2.9906   -1.3206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0210    3.1899    1.6055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9054    3.2111    2.9960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9114    3.7652    3.7604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0330    4.2993    3.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1538    4.2810    1.7729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1521    3.7353    0.9969 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8818    1.2057   -4.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0950    0.7003   -4.8236 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0089    0.2296   -3.8974 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7134    0.2628   -2.5460 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5060    0.7705   -2.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0615    0.1275    0.0712 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1985    2.3603   -0.0593 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1642   13.5427    9.5387 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0089   14.1760    9.5149 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0134   15.7396    9.6052 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.4007   16.4575    9.7190 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4910   15.7175    9.7333 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4227   14.2656    9.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4643   13.6280    9.6751 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1824   12.0633    9.4545 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8138   16.3766    9.8404 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2481   11.4106    8.8359 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2595   10.0328    8.7604 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2165    9.2993    9.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1563    9.9413    9.9115 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1338   11.3186    9.9931 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9309   15.8075    9.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1601   16.4259    9.3333 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2855   17.6082   10.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1809   18.1774   10.6486 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9453   17.5715   10.5471 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  2  0        0
  5  1  1  0        0
  2  6  1  0        0
  6  7  1  0        0
  6  8  2  0        0
  1  9  2  0        0
  5 10  1  0        0
 10 11  2  0        0
 11 12  1  0        0
 12 13  2  0        0
 13 14  1  0        0
 14 15  2  0        0
 15 10  1  0        0
  7 16  2  0        0
 16 17  1  0        0
 17 18  2  0        0
 18 19  1  0        0
 19 20  2  0        0
 20  7  1  0        0
  3 21  2  0        0
  3 22  2  0        0
 23 24  2  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 27  2  0        0
 27 28  1  0        0
 28 23  1  0        0
 28 29  2  0        0
 23 30  1  0        0
 27 31  1  0        0
 30 32  2  0        0
 32 33  1  0        0
 33 34  2  0        0
 34 35  1  0        0
 35 36  2  0        0
 36 30  1  0        0
 31 37  2  0        0
 37 38  1  0        0
 38 39  2  0        0
 39 40  1  0        0
 40 41  2  0        0
 41 31  1  0        0
M  STY  1   1 DAT
M  SLB  1   1   1
M  SDT   1 Text
M  SDD   1    -1.8664   -0.2339    DA    ALL  1       5
M  SED   1 m-CPBA (4 eq.)	DCM, rt, 24 h
M  STY  1   2 DAT
M  SLB  1   2   2
M  SDT   2 Text
M  SDD   2    -6.8239   -3.3626    DA    ALL  1       5
M  SED   2 6a
M  STY  1   3 DAT
M  SLB  1   3   3
M  SDT   3 Text
M  SDD   3     7.0923   -3.3172    DA    ALL  1       5
M  SED   3 8
M  END
>  <MOL_ID>
molbank-2024-M1774-s002-mod

>  <DOI>
10.3390/M1774

$$$$

File : molbank-2024-M1773-s002.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 15 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C -1.428942 0.206250 0.000000 0
M  V30 2 C -1.428942 -0.618750 0.000000 0
M  V30 3 C -0.714471 -1.031250 0.000000 0
M  V30 4 C -0.000001 -0.618750 0.000000 0
M  V30 5 C -0.000001 0.206250 0.000000 0
M  V30 6 C -0.714471 0.618750 0.000000 0
M  V30 7 C 0.714471 0.618750 0.000000 0
M  V30 8 C 1.428942 0.206250 0.000000 0
M  V30 9 C 2.143413 0.618750 0.000000 0
M  V30 10 O -0.714471 1.443750 0.000000 0
M  V30 11 N -2.143413 0.618750 0.000000 0
M  V30 12 Br -0.714471 -1.856250 0.000000 0
M  V30 13 C -0.000001 1.856250 0.000000 0
M  V30 14 C 0.714470 1.443750 0.000000 0
M  V30 15 C 1.428941 1.856250 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 2 3 4
M  V30 4 1 4 5
M  V30 5 2 5 6
M  V30 6 1 6 1
M  V30 7 1 5 7
M  V30 8 1 7 8
M  V30 9 2 8 9
M  V30 10 1 6 10
M  V30 11 1 1 11
M  V30 12 1 3 12
M  V30 13 1 10 13
M  V30 14 1 13 14
M  V30 15 2 14 15
M  V30 END BOND
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2024-M1773-s002

>  <DOI>
10.3390/M1773

$$$$

File : molbank-2024-M1773-s002-mod.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 15 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C  0.699036 5.175483 -2.096602 0
M  V30 2 C  1.292587 4.807289 -3.294665 0
M  V30 3 C  1.877822 3.560190 -3.421416 0
M  V30 4 C  1.872858 2.679208 -2.355421 0
M  V30 5 C  1.282481 3.040430 -1.157790 0
M  V30 6 C  0.689688 4.284621 -1.025034 0
M  V30 7 C  1.279013 2.076977 0.001001 0
M  V30 8 C  -0.015689 1.305792 0.009221 0
M  V30 9 C  0.002075 -0.004068 0.002017 0
M  V30 10 O  0.103881 4.638557 0.150491 0
M  V30 11 N  0.106653 6.436751 -1.965596 0
M  V30 12 Br 2.686844 3.059326 -5.055583 0
M  V30 13 C  0.930327 5.290972 1.116609 0
M  V30 14 C  0.115427 5.604712 2.344841 0
M  V30 15 C  0.603545 5.358367 3.535284 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 6 1 6 1
M  V30 11 1 1 11
M  V30 2 1 2 3
M  V30 3 2 3 4
M  V30 12 1 3 12
M  V30 4 1 4 5
M  V30 5 2 5 6
M  V30 7 1 5 7
M  V30 10 1 6 10
M  V30 8 1 7 8
M  V30 9 2 8 9
M  V30 13 1 10 13
M  V30 14 1 13 14
M  V30 15 2 14 15
M  V30 END BOND
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2024-M1773-s002-mod

>  <DOI>
10.3390/M1773

$$$$

File : molbank-2024-M1772-s004.mol

 18 18  0  0  0  0  0  0  0  0999 V2000
   12.7052  -10.2095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7886  -10.7387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7886  -11.7970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8721  -12.3262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9555  -11.7970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9555  -10.7387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8721  -10.2095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0390  -12.3262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1224  -11.7970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2059  -12.3262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2893  -11.7970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2893  -10.7387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3728  -12.3262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4563  -11.7970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2059  -13.3845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0390  -13.3845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7052   -9.1512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6217  -10.7387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  2  7  2  0
  5  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 10 15  1  0
  8 16  2  0
  1 17  2  0
  1 18  1  0
M  END
>  <MOL_ID>
molbank-2024-M1772-s004

>  <DOI>
10.3390/M1772

$$$$

File : molbank-2024-M1772-s004-mod.mol

 18 18  0  0  0  0  0  0  0  0999 V2000
    1.3589   -6.4523   -0.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3389   -4.9735   -0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5385   -4.2589   -0.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5199   -2.8814   -0.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3013   -2.1997   -0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1016   -2.9143   -0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1203   -4.2918   -0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2812   -0.7196   -0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0163    1.3498    0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3090    2.0729    0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3521    1.4517    0.0211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3273    3.4199    0.0269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6298    4.0614    0.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1459    2.0421    0.0021 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3262   -0.0971   -0.0207 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4188   -7.0452   -0.0581 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2017   -7.1416   -0.0370 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  2  7  2  0
  5  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 10 15  1  0
  8 16  2  0
  1 17  2  0
  1 18  1  0
M  END
>  <MOL_ID>
molbank-2024-M1772-s004-mod

>  <DOI>
10.3390/M1772

$$$$

File : molbank-2024-M1772-s003.mol

 18 19  0  0  0  0  0  0  0  0999 V2000
   11.9253   -8.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0088   -9.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0088  -10.3267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0922  -10.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1757  -10.3267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1757   -9.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0922   -8.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2591  -10.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3426  -10.3267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2591  -11.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3426  -12.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4261  -11.9142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5095  -12.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5095  -13.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4261  -14.0308    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3426  -13.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2591  -14.0308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8419   -8.2100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  2  7  2  0
  5  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 12 11  1  0
 12 13  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 11 16  1  0
 16 17  2  0
  1 18  3  0
M  END
>  <MOL_ID>
molbank-2024-M1772-s003

>  <DOI>
10.3390/M1772

$$$$

File : molbank-2024-M1772-s003-mod.mol

 18 19  0  0  0  0  0  0  0  0999 V2000
    1.3626    8.6534    4.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1166    7.4444    3.6299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1485    6.8525    3.6661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3847    5.6899    2.9675 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6402    5.1023    2.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9066    5.6909    2.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1417    6.8564    2.8847 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3861    3.8533    1.4711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7160    3.3378    1.5027 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4588    3.2383    0.6909 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2255    2.0920    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0179    1.4698    0.0101 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7856   -0.4775   -1.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0630    0.2157   -1.3352 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2878    1.4296   -0.8074 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9860   -0.9889 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5578    9.6125    4.9335 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  2  7  2  0
  5  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 12 11  1  0
 12 13  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 11 16  1  0
 16 17  2  0
  1 18  3  0
M  END
>  <MOL_ID>
molbank-2024-M1772-s003-mod

>  <DOI>
10.3390/M1772

$$$$

File : molbank-2024-M1772-s002.mol

 19 20  0  0  0  0  0  0  0  0999 V2000
   11.7930   -9.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8765   -9.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8765  -10.5933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9599  -11.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0434  -10.5933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0434   -9.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9599   -9.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1268  -11.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2103  -10.5933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1268  -12.1808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2103  -12.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2938  -12.1808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3772  -12.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3772  -13.7683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2938  -14.2975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2103  -13.7683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1268  -14.2975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7930   -7.9475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7096   -9.5350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  2  7  2  0
  5  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 12 11  1  0
 12 13  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 11 16  1  0
 16 17  2  0
  1 18  2  0
  1 19  1  0
M  END
>  <MOL_ID>
molbank-2024-M1772-s002

>  <DOI>
10.3390/M1772

$$$$

File : molbank-2024-M1772-s002-mod.mol

 19 20  0  0  0  0  0  0  0  0999 V2000
    1.3722    8.6906    4.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1181    7.4423    3.6353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1463    6.8507    3.6716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3831    5.6881    2.9713 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    5.1015    2.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9068    5.6899    2.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1423    6.8556    2.8892 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3865    3.8521    1.4728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7154    3.3365    1.5044 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4586    3.2379    0.6919 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2251    2.0918    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0179    1.4698    0.0101 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7854   -0.4775   -1.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0627    0.2157   -1.3355 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2875    1.4296   -0.8077 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3520    1.9860   -0.9891 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4813    9.2011    5.0351 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5918    9.2612    4.3516 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  2  7  2  0
  5  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 12 11  1  0
 12 13  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 11 16  1  0
 16 17  2  0
  1 18  2  0
  1 19  1  0
M  END
>  <MOL_ID>
molbank-2024-M1772-s002-mod

>  <DOI>
10.3390/M1772

$$$$

File : molbank-2024-M1771-s002.mol

 19 20  0  0  0  0  0  0  0  0999 V2000
    0.6189    0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2061   -0.0006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6189    0.7136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4439    0.7134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6181   -0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8561   -0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6811   -0.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0939    0.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6819    1.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8569    1.4278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2069    1.4286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0319   -0.7142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8569   -0.7134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2689    0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8561    0.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0311    0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4436   -0.7161    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6194   -1.4286    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0939    0.0014    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  2  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  4  1  0
  3 11  2  0
  1 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16  1  1  0
  6 17  1  0
 12 18  1  0
 14 19  1  0
M  STY  1   1 DAT
M  SLB  1   1   1
M  SDT   1 Text
M  SDD   1    -2.9886   -1.6277    DA    ALL  1       5
M  SED   1 Fo24
M  END
>  <MOL_ID>
molbank-2024-M1771-s002

>  <DOI>
10.3390/M1771

$$$$

File : molbank-2024-M1771-s002-mod.mol

 19 20  0  0  0  0  0  0  0  0999 V2000
    1.1773    2.0584   -0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4015    1.3776   -0.0125 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5551    2.0658   -0.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8367    1.3434   -0.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4189    0.4107    0.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0352    2.0540   -0.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2317    1.3691   -0.4787 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2418   -0.0129   -0.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0574   -0.7215   -0.3731 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8576   -0.0531   -0.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5405    3.2816   -0.1159 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0639    1.4865    0.5962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1445    2.1592    0.5932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2425    3.4049   -0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1341    3.9755   -0.6063 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0738    3.3052   -0.6106 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0250    3.4050   -0.3670 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1610    0.2729    1.1818 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4224    4.0629   -0.0007 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  2  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  4  1  0
  3 11  2  0
  1 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16  1  1  0
  6 17  1  0
 12 18  1  0
 14 19  1  0
M  STY  1   1 DAT
M  SLB  1   1   1
M  SDT   1 Text
M  SDD   1    -2.9886   -1.6277    DA    ALL  1       5
M  SED   1 Fo24
M  END
>  <MOL_ID>
molbank-2024-M1771-s002-mod

>  <DOI>
10.3390/M1771

$$$$

File : molbank-2024-M1770-s002.mol

 23 23  0  0  0  0  0  0  0  0999 V2000
   -1.7362   -1.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0385   -2.2738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2507   -2.5362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4690   -2.2718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7672   -1.8478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7031    1.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0054    0.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2176    0.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4365    0.6015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7340    1.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3885    0.6015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8010   -0.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6260   -0.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0385    0.6015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6260    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8010    1.3156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3215    1.7396    0.0000 Ir  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0363    2.1521    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    2.5362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2331    0.7895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2439   -0.6908    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2439   -1.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5035   -0.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  4  0        0
  2  3  4  0        0
  4  3  4  0        0
  4  5  4  0        0
  1  5  4  0        0
  6  7  4  0        0
  7  8  4  0        0
  9  8  4  0        0
  9 10  4  0        0
  6 10  4  0        0
  9 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
 10 17  1  0        0
 16 17  1  0        0
 17 18  1  4        0
 17 19  1  4        0
 20 21  9  0        0
 21 22  9  0        0
A   19
Cp*
M  END
>  <MOL_ID>
molbank-2024-M1770-s002

>  <DOI>
10.3390/M1770

$$$$

File : molbank-2024-M1770-s002-mod.mol

 23 23  0  0  0  0  0  0  0  0999 V2000
   -1.7362   -1.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0385   -2.2738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2507   -2.5362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4690   -2.2718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7672   -1.8478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7031    1.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0054    0.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2176    0.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4365    0.6015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7340    1.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3885    0.6015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8010   -0.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6260   -0.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0385    0.6015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6260    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8010    1.3156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3215    1.7396    0.0000 Ir  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0363    2.1521    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    2.5362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2331    0.7895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2439   -0.6908    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2439   -1.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5035   -0.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  4  0        0
  2  3  4  0        0
  4  3  4  0        0
  4  5  4  0        0
  1  5  4  0        0
  6  7  4  0        0
  7  8  4  0        0
  9  8  4  0        0
  9 10  4  0        0
  6 10  4  0        0
  9 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
 10 17  1  0        0
 16 17  1  0        0
 17 18  1  4        0
 17 19  1  4        0
 20 21  9  0        0
 21 22  9  0        0
A   19
Cp*
M  END
>  <MOL_ID>
molbank-2024-M1770-s002-mod

>  <DOI>
10.3390/M1770

$$$$

File : molbank-2024-M1769-s002.mol

 26 29  0  0  0  0  0  0  0  0999 V2000
    0.0680    0.5078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7119    0.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9530   -0.2336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3219   -0.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3219   -1.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9974   -1.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6729   -1.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3484   -1.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3484   -2.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6729   -3.0325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9974   -2.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3535   -1.8625    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.3091   -0.2336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0512   -0.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2134   -1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9553   -1.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5349   -0.9566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3726   -0.1937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6308    0.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1702    1.1389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8527    1.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3110    2.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0867    2.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4041    1.6887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9459    1.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5450    3.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  5 12  1  0
 13  4  1  0
 13  1  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
  2 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 26  1  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  1  26
M  SBL   1  1  26
M  SMT   1 ^Me
M  END
>  <MOL_ID>
molbank-2024-M1769-s002

>  <DOI>
10.3390/M1769

$$$$

File : molbank-2024-M1769-s002-mod.mol

 26 29  0  0  0  0  0  0  0  0999 V2000
    2.5339    5.2006   -0.7321 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4692    3.9134   -0.6018 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6539    3.3423   -0.3322 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6401    4.2739   -0.2730 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9368    4.0737   -0.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4656    2.6987    0.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6240    2.3412   -0.6244 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1128    1.0549   -0.5269 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4579    0.1200    0.2551 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3092    0.4674    0.9437 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8127    1.7517    0.8597 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0974    5.5509    0.1850 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.9396    5.5936   -0.5367 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4853    6.2495   -1.7789 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3415    7.3294   -1.6711 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8420    7.9311   -2.8105 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4867    7.4526   -4.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6316    6.3719   -4.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1341    5.7678   -3.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2099    3.1470   -0.7314 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2149    1.7604   -0.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0374    1.0516   -0.6999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1456    1.7125   -0.9786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1581    3.0881   -1.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0128    3.8082   -1.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4270    0.9315   -1.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  5 12  1  0
 13  4  1  0
 13  1  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
  2 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 26  1  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  1  26
M  SBL   1  1  26
M  SMT   1 ^Me
M  END
>  <MOL_ID>
molbank-2024-M1769-s002-mod

>  <DOI>
10.3390/M1769

$$$$

File : molbank-2024-M1768-s002.mol

 19 21  0  0  0  0  0  0  0  0999 V2000
   27.9149  -11.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7160  -11.7279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0725  -11.7279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8736  -11.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3942  -10.7376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.3942  -10.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8369   -9.7723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2441  -10.9821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8135  -11.4603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0124  -12.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6419  -12.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1466  -12.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7761  -12.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9750  -11.4603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5443  -10.9821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5818  -12.5506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5818  -12.5506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.2067  -12.5506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2067  -12.5506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  1  1  0
  5  6  1  0
  6  7  2  0
  8  4  1  0
  9  8  2  0
 10  9  1  0
 11 10  2  0
  3 11  1  0
 10 16  1  0
 12  2  1  0
 13 12  2  0
 14 13  1  0
 15 14  2  0
  1 15  1  0
 13 18  1  0
 16 17  3  0
 18 19  3  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  16  17
M  SBL   1  1  13
M  SMT   1 ^CN
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  18  19
M  SBL   2  1  19
M  SMT   2 ^CN
M  END
>  <MOL_ID>
molbank-2024-M1768-s002

>  <DOI>
10.3390/M1768

$$$$

File : molbank-2024-M1768-s002-mod.mol

 19 21  0  0  0  0  0  0  0  0999 V2000
    2.9203    3.6085   -0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5178    3.5280    0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1821    2.0908    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4038    1.3973   -0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4302    2.3235   -0.0178 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7862    2.0068   -0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5876    2.5767   -0.9116 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4029    0.0034   -0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2256   -0.6856   -0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0168    1.3899    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7534    4.6873    0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3880    5.9288    0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7868    5.9978    0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5371    4.8586   -0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2275   -0.7380    0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2030   -1.3202    0.0169 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6107    7.1314    0.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0059    8.0854    0.0497 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  1  1  0
  5  6  1  0
  6  7  2  0
  8  4  1  0
  9  8  2  0
 10  9  1  0
 11 10  2  0
  3 11  1  0
 10 16  1  0
 12  2  1  0
 13 12  2  0
 14 13  1  0
 15 14  2  0
  1 15  1  0
 13 18  1  0
 16 17  3  0
 18 19  3  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  16  17
M  SBL   1  1  13
M  SMT   1 ^CN
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  18  19
M  SBL   2  1  19
M  SMT   2 ^CN
M  END
>  <MOL_ID>
molbank-2024-M1768-s002-mod

>  <DOI>
10.3390/M1768

$$$$

File : molbank-2024-M1767-s002.mol

 15 18  0  0  0  0  0  0  0  0999 V2000
   -2.3763    0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3763   -0.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6619   -0.5701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9474   -0.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9474    0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6619    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1628   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3222    0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1628    0.9224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3222   -1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1068   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1068    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8914   -1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3763   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8914    0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12  8  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 15 12  2  0
M  END
>  <MOL_ID>
molbank-2024-M1767-s002

>  <DOI>
10.3390/M1767

$$$$

File : molbank-2024-M1767-s002-mod.mol

 15 18  0  0  0  0  0  0  0  0999 V2000
    5.3143    6.7747   -0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9417    5.5370   -0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1976    4.3760   -0.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8114    4.4480   -0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1750    5.7020    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9516    6.8659   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8029    3.5057   -0.0060 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6114    4.1756    0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8419    5.4722    0.0124 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5429    2.0612   -0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0515    1.8930    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4949    3.2020    0.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0126    1.0758    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0999    1.8648    0.0167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8027    3.0392    0.0247 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12  8  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 15 12  2  0
M  END
>  <MOL_ID>
molbank-2024-M1767-s002-mod

>  <DOI>
10.3390/M1767

$$$$

File : molbank-2024-M1766-s002.mol

 28 28  0  0  0  0  0  0  0  0999 V2000
   -2.8301   -1.5623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9936   -0.9712    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3837   -0.2956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6035   -1.6468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3180   -0.5811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6424   -0.9712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0332   -0.5811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7088   -0.9712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4507   -0.7301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9093   -1.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4507   -1.9924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7088   -1.7513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0332   -2.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6424   -1.7513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6918    0.0117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4549    0.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6960    0.9159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8120    1.6565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4993    1.6411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4993   -0.9994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3512    0.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6756    1.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6756    1.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6756    1.7866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3512    0.6164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3512   -0.1636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0658    1.0065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  7  6  2  0
  8  7  1  0
  9  8  1  0
 10  9  2  0
 11 10  1  0
 11 12  1  0
 13 12  1  0
 14 13  2  0
  6 14  1  0
  8 12  2  0
  9 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
  1 20  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 21 27  2  0
 21 28  1  0
M  RAD  1  17   2
M  CHG  2  17   1  26  -1
M  END
>  <MOL_ID>
molbank-2024-M1766-s002

>  <DOI>
10.3390/M1766

$$$$

File : molbank-2024-M1766-s002-mod.mol

 28 28  0  0  0  0  0  0  0  0999 V2000
   -3.3000    3.1746    1.6003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8560    2.3751    1.7340 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1928    1.1460    2.3625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9950    3.3106    2.3686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3350    2.0917    0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0165    1.3620    0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2234   -0.6807   -0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6036   -2.0953   -0.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9451   -2.1410   -0.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4551   -0.8713   -0.0357 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4281    0.0456   -0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3856    1.4362   -0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1697    2.0834    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6664   -3.2755   -0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2371   -3.5889   -1.4566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6765   -4.7393   -1.4540 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1105   -5.0699   -2.8179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0578   -5.9014   -0.8022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4570    2.5023    1.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2823    9.5187    7.3760 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9671   10.2544    7.3862 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8178    9.2445    7.3862 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5026    9.9802    7.3964 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4861   11.1993    7.4031 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4551    9.3563    7.3980 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2987    8.3106    7.3693 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4355   10.2056    7.3686 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  7  6  2  0
  8  7  1  0
  9  8  1  0
 10  9  2  0
 11 10  1  0
 11 12  1  0
 13 12  1  0
 14 13  2  0
  6 14  1  0
  8 12  2  0
  9 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
  1 20  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 21 27  2  0
 21 28  1  0
M  RAD  1  17   2
M  CHG  2  17   1  26  -1
M  END
>  <MOL_ID>
molbank-2024-M1766-s002-mod

>  <DOI>
10.3390/M1766

$$$$

File : molbank-2024-M1765-s002.mol

 39 44  0  0  0  0  0  0  0  0999 V2000
   -1.7923   -1.6416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7923   -2.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0803   -2.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3683   -2.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3683   -1.6416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0803   -1.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4297   -0.8218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1730   -0.2626    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3110   -2.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0966   -1.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9859   -0.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3970   -1.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0803   -0.4084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5042   -1.2305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5905   -0.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3975   -0.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8100   -0.9530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2579   -1.5661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7318    0.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2469    1.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5825    1.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4030    2.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8879    1.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5523    0.5988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7374    2.7709    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0694    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4898    1.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8709    0.7060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3089    1.0272    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6557    1.7758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0509    2.3369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3304    1.9352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4624    1.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0052    1.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8146    1.4728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0812    2.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5385    2.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7290    2.7154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8879    2.4124    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  5  7  1  6
  7  8  1  0
  5  9  1  1
  9 10  1  0
  8 11  1  0
 11 12  1  0
 12 10  2  0
  6 13  1  6
  1 14  1  1
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 14  1  0
 16 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 22 25  1  0
  8 26  1  0
 26 27  1  0
 26 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 27  2  0
 30 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 33  1  0
 36 39  1  0
M  END
>  <MOL_ID>
molbank-2024-M1765-s002

>  <DOI>
10.3390/M1765

$$$$

File : molbank-2024-M1765-s002-mod.mol

 39 44  0  0  0  0  0  0  0  0999 V2000
   -0.2701    2.1782   -3.3443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5617    3.5043   -2.6390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5602    3.2683   -1.5040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9681    2.2763   -0.5012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6770    0.9494   -1.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3226    1.1868   -2.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9711    0.3771   -1.7762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9679    0.1723   -0.7274 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0721   -0.0352   -0.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6597    0.2281    1.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7233   -0.7794    0.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8951   -0.0994    1.4305 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5975   -0.0509   -3.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6857    2.4032   -4.4315 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7004    3.2973   -4.4193 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3314    3.1681   -5.6225 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6627    2.2153   -6.2963 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6981    1.7875   -5.5610 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5142    3.9305   -6.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0423    3.6867   -7.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1416    4.3980   -7.7968 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7201    5.3534   -6.9772 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1982    5.5991   -5.7177 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0958    4.8960   -5.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7965    6.0473   -7.4074 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1235    0.8651   -0.7605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1441    0.6389    0.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3203    1.6783   -1.6442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9227    0.1366    1.5298 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1155    0.0766    2.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1023    0.5344    1.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4956    0.8873    0.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3158   -0.4030    3.5731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2209   -0.8406    4.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4242   -1.2868    5.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7168   -1.2815    6.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7577   -0.8335    5.3246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5362   -0.4090    4.0982 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0251   -1.8319    7.7382 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  5  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 12 10  2  0
  6 13  1  0
  1 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 14  1  0
 16 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 22 25  1  0
  8 26  1  0
 26 27  1  0
 26 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 27  2  0
 30 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 33  1  0
 36 39  1  0
M  END
>  <MOL_ID>
molbank-2024-M1765-s002-mod

>  <DOI>
10.3390/M1765

$$$$

File : molbank-2024-M1764-s002.mol

 30 35  0  0  0  0  0  0  0  0999 V2000
   30.3207   -9.7290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3207  -10.3811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8855  -10.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4502  -10.3811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4502   -9.7290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8855   -9.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8855   -8.7508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.4130   -8.3675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.2115   -7.7473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5594   -7.7473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3579   -8.3675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1761   -7.2197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1446   -9.0823    0.0000 Pt  0  0  0  0  0  0  0  0  0  0  0  0
   32.9339   -8.5278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.5860   -8.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9053   -9.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5726   -9.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8851  -10.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6058  -10.8266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0799  -11.2743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.6522  -10.9618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.5318  -10.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9963  -11.9210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9204   -9.6650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.9187   -7.9748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5680   -7.9143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7112   -7.2781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.1503   -6.9454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.6606   -7.3759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0899   -6.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  7  1  0
 10 12  1  0
  8 13  1  0
 13  5  1  0
 13 14  1  0
 15 14  4  0
 16 15  4  0
 17 16  4  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 18  1  0
 20 23  1  0
 24 17  4  0
 13 24  1  0
 15 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 25  2  0
 28 30  1  0
M  END
>  <MOL_ID>
molbank-2024-M1764-s002

>  <DOI>
10.3390/M1764

$$$$

File : molbank-2024-M1764-s002-mod.mol

 30 35  0  0  0  0  0  0  0  0999 V2000
   30.3207   -9.7290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3207  -10.3811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8855  -10.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4502  -10.3811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4502   -9.7290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8855   -9.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8855   -8.7508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.4130   -8.3675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.2115   -7.7473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5594   -7.7473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3579   -8.3675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1761   -7.2197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1446   -9.0823    0.0000 Pt  0  0  0  0  0  0  0  0  0  0  0  0
   32.9339   -8.5278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.5860   -8.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9053   -9.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5726   -9.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8851  -10.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6058  -10.8266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0799  -11.2743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.6522  -10.9618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.5318  -10.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9963  -11.9210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9204   -9.6650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.9187   -7.9748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5680   -7.9143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7112   -7.2781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.1503   -6.9454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.6606   -7.3759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0899   -6.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  7  1  0
 10 12  1  0
  8 13  1  0
 13  5  1  0
 13 14  1  0
 15 14  4  0
 16 15  4  0
 17 16  4  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 18  1  0
 20 23  1  0
 24 17  4  0
 13 24  1  0
 15 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 25  2  0
 28 30  1  0
M  END
>  <MOL_ID>
molbank-2024-M1764-s002-mod

>  <DOI>
10.3390/M1764

$$$$

File : molbank-2024-M1763-s002.mol

 29 30  0  0  0  0  0  0  0  0999 V2000
   -0.5786    0.6935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1886    0.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5913    0.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9813   -0.6574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7613   -0.6574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1513    0.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7613    0.6935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9813    0.6935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1513    1.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7613    2.0446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9314    1.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5413    2.0446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9314    0.0180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1513   -1.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7613   -2.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9314   -1.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5413   -2.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5786   -0.6574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3587   -0.6574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7487    0.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5287    0.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9187   -0.6574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5287   -1.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7487   -1.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9187    0.6935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5287    1.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7487    1.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3587    0.6935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1245   -2.1614    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
  6 13  1  0
  5 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
  2 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 25 21  1  0
 26 25  2  0
 27 26  1  0
 28 27  2  0
 20 28  1  0
M  CHG  2  19   1  29  -1
M  END
>  <MOL_ID>
molbank-2024-M1763-s002

>  <DOI>
10.3390/M1763

$$$$

File : molbank-2024-M1763-s002-mod.mol

 29 30  0  0  0  0  0  0  0  0999 V2000
    2.4235   -2.4178    2.2993 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0703   -2.8572    1.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3547   -3.5236    1.6232 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8349   -3.6531    2.9323 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0347   -4.2761    3.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7742   -4.7794    2.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3018   -4.6534    0.7943 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1006   -4.0368    0.5549 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1083   -5.2011   -0.3548 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3711   -4.9337   -1.6686 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4765   -4.5171   -0.3894 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2963   -6.7086   -0.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9602   -5.3957    2.3284 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5528   -4.4162    4.5695 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5571   -3.7844    5.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7239   -5.8991    4.9048 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9033   -3.7071    4.6890 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -2.7193   -0.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2666   -2.0238   -0.0212 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2434   -0.6875   -0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1893   -0.7531    0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0940   -2.1158    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1587   -2.7248   -0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0170    1.4002    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1573    2.0889    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3792    1.4189   -0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4346    0.0593   -0.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4765    7.0889   10.5444 Br  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
  6 13  1  0
  5 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
  2 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 25 21  1  0
 26 25  2  0
 27 26  1  0
 28 27  2  0
 20 28  1  0
M  CHG  2  19   1  29  -1
M  END
>  <MOL_ID>
molbank-2024-M1763-s002-mod

>  <DOI>
10.3390/M1763

$$$$

File : molbank-2024-M1761-s002.mol

 64 73  0  0  0  0  0  0  0  0999 V2000
   -1.6818    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6818   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8975   -0.6674    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4122    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8975    0.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4128    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3492   -0.8972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8975   -0.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6818   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6818    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8975    0.6674    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3492    0.8972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1032   -0.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7707   -1.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6841   -1.8671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9308   -2.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2633   -1.7182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1032    0.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7707    1.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6841    1.8671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9308    2.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2633    1.7176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5773   -0.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9898   -1.5898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4381   -2.2029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5773    0.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9898    1.5898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4381    2.2029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9898   -0.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8148   -0.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2273   -0.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8148   -1.5898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9898    0.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8148    0.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2273    0.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8148    1.5898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6094   -3.0101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6094    3.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9964   -3.5618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1683   -4.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2121   -3.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5985   -3.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5547   -4.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7265   -5.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1135   -6.2797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9964    3.5618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1683    4.3685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2121    3.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5990    3.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5547    4.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265    5.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1135    6.2797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3492    0.8972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2635    1.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9287    2.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6797    1.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7655    1.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1002    0.5626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3492   -0.8972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2635   -1.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9287   -2.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6797   -1.8633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7655   -1.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1002   -0.5626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  4  6  1  0
  2  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  6  1  0
 10 12  1  0
  7 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17  7  1  0
 12 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 12  1  0
 14 23  1  0
 23 24  2  0
 24 25  1  0
 25 15  1  0
 19 26  1  0
 26 27  2  0
 27 28  1  0
 28 20  1  0
 23 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 24  1  0
 26 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 27  1  0
 25 37  1  0
 28 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 40 43  1  0
 43 44  1  0
 44 45  1  0
 38 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 47 50  1  0
 50 51  1  0
 51 52  1  0
 57 58  2  0
 56 57  1  0
 55 56  2  0
 54 55  1  0
 53 54  2  0
 53 58  1  0
  1 53  1  0
 63 64  2  0
 62 63  1  0
 61 62  2  0
 60 61  1  0
 59 60  2  0
 59 64  1  0
  9 59  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  6  53  54  55  56  57  58
M  SBL   1  1  66
M  SMT   1 ^Ph
M  SBV   1  66    0.6674   -0.4847
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  6  59  60  61  62  63  64
M  SBL   2  1  73
M  SMT   2 Ph
M  SBV   2  73   -0.6674    0.4847
M  END
>  <MOL_ID>
molbank-2024-M1761-s002

>  <DOI>
10.3390/M1761

$$$$

File : molbank-2024-M1761-s002-mod.mol

 64 73  0  0  0  0  0  0  0  0999 V2000
    0.6781   -6.5420    1.9829 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2034   -5.3880    2.5152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1077   -4.2235    2.6900 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2408   -5.3940    2.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6148   -6.5004    1.7389 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6784   -5.1597    1.8207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6156   -5.1660    2.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3054   -4.0550    2.1091 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5972   -4.0115    1.8599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1227   -5.1657    1.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8129   -6.3326    1.1598 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5349   -5.3878    0.9620 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2924   -6.1076    3.6542 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6227   -5.8871    3.9934 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2763   -4.7230    3.5587 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5831   -3.7927    2.7867 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2775   -4.0085    2.4535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5471   -5.0867    1.8711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8741   -5.2997    1.5145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1883   -5.8148    0.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1624   -6.1099   -0.6491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8602   -5.8960   -0.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6101   -6.6541    4.7758 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7957   -5.9047    4.7634 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5764   -4.7523    4.0302 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1570   -5.0962    2.2131 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1628   -5.5009    1.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5636   -5.9278    0.1516 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5611   -7.8704    5.4525 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6805   -8.3343    6.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8533   -7.5949    6.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9158   -6.3901    5.4318 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4952   -4.6187    3.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8201   -4.5455    3.8494 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8156   -4.9455    2.9712 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4950   -5.4199    1.7177 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5785   -3.7116    3.7871 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2832   -6.4276   -1.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4128   -2.5934    4.8181 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7211   -3.1373    6.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3772   -1.4514    4.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9869   -0.8217    3.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4355   -2.0553    7.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7438   -2.5993    8.6543 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4583   -1.5173    9.6976 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7313   -5.2472   -1.8867 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5015   -4.5189   -2.4327 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5790   -5.7611   -3.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8745   -6.3693   -2.5112 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9455   -3.2676   -3.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7157   -2.5394   -3.7390 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1597   -1.2881   -4.4992 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5037   -7.7405    1.7058 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0333   -9.0087    2.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8067  -10.1211    1.7846 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0465   -9.9804    1.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5186   -8.7250    0.8478 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7522   -7.6055    1.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4230   -2.8132    2.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2488   -2.1025    3.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0206   -0.9870    3.5773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9657   -0.5731    2.6556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1431   -1.2739    1.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3737   -2.3880    1.2098 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  4  6  1  0
  2  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  6  1  0
 10 12  1  0
  7 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17  7  1  0
 12 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 12  1  0
 14 23  1  0
 23 24  2  0
 24 25  1  0
 25 15  1  0
 19 26  1  0
 26 27  2  0
 27 28  1  0
 28 20  1  0
 23 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 24  1  0
 26 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 27  1  0
 25 37  1  0
 28 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 40 43  1  0
 43 44  1  0
 44 45  1  0
 38 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 47 50  1  0
 50 51  1  0
 51 52  1  0
 57 58  2  0
 56 57  1  0
 55 56  2  0
 54 55  1  0
 53 54  2  0
 53 58  1  0
  1 53  1  0
 63 64  2  0
 62 63  1  0
 61 62  2  0
 60 61  1  0
 59 60  2  0
 59 64  1  0
  9 59  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  6  53  54  55  56  57  58
M  SBL   1  1  66
M  SMT   1 ^Ph
M  SBV   1  66    0.6674   -0.4847
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  6  59  60  61  62  63  64
M  SBL   2  1  73
M  SMT   2 Ph
M  SBV   2  73   -0.6674    0.4847
M  END
>  <MOL_ID>
molbank-2024-M1761-s002-mod

>  <DOI>
10.3390/M1761

$$$$

File : molbank-2024-M1760-s003.mol

 39 41  0  0  0  0  0  0  0  0999 V2000
   -1.8648   -0.6626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6246    0.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8443    0.0806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2926    0.6323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5328    1.3747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0988    1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7295    1.3732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4875    0.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0605    0.0806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8408    0.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0810   -0.6626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4492   -1.1205    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8185   -0.6611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2668   -1.2128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7567   -1.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7567   -1.8330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4324   -0.6626    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2976   -1.0527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0185   -0.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0185    0.1297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7090   -1.0332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3847   -0.6431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3847    0.1371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0604   -1.0332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0604   -0.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6023   -0.6611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2330   -1.1205    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0506   -1.2128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5405   -1.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5405   -1.8330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2938   -0.6178    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0472   -1.0527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8005   -0.6178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5538   -1.0527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3071   -0.6178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3071    0.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0604   -1.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0604   -0.1829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8005    0.2520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
 10  9  1  0
 11 10  2  0
 12 11  1  0
 13 12  1  0
  9 13  2  0
 13 14  1  0
 11 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 19 18  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
  4  8  2  0
 26  3  2  0
 26 27  1  0
 27  1  1  0
 26 28  1  0
  1 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 35 38  1  0
 33 39  2  0
M  END
>  <MOL_ID>
molbank-2024-M1760-s003

>  <DOI>
10.3390/M1760

$$$$

File : molbank-2024-M1760-s003-mod.mol

 39 41  0  0  0  0  0  0  0  0999 V2000
   -3.9585    6.6846   -4.3883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5906    6.9355   -3.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8374    7.7047   -2.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3209    8.1009   -0.9964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8063    9.4848   -0.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5798    9.3005    0.6931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9271    8.0224    1.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3936    7.2840    0.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0015    5.8615    0.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6777    5.4454    0.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5370    4.0910    0.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1212    3.3312    0.0320 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9089    4.8440    0.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4043    5.0305    0.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2572    3.3751    0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2116    3.9979    0.0248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2389    2.0275    0.0189 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0162    1.3436    0.0094 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0625   -0.5972   -0.0113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1546   -0.6931    0.0094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0590   -2.1419    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2938   -2.6099    1.2402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4647   -2.7459    0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3177   -2.5965   -1.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6150    8.0679   -2.8152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3734    7.4427   -4.3836 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6125    8.9052   -2.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5159    5.8999   -5.4947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6276    5.4146   -5.3970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7969    5.7160   -6.6198 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3294    4.9664   -7.6768 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6104    4.7825   -8.8018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3805    5.3194   -8.9099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6637    5.0806  -10.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4660    5.6518  -11.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2958    5.7632  -10.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4741    3.5754  -10.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0723    4.1323   -9.7185 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
 10  9  1  0
 11 10  2  0
 12 11  1  0
 13 12  1  0
  9 13  2  0
 13 14  1  0
 11 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 19 18  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
  4  8  2  0
 26  3  2  0
 26 27  1  0
 27  1  1  0
 26 28  1  0
  1 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 35 38  1  0
 33 39  2  0
M  END
>  <MOL_ID>
molbank-2024-M1760-s003-mod

>  <DOI>
10.3390/M1760

$$$$

File : molbank-2024-M1760-s002.mol

 31 33  0  0  0  0  0  0  0  0999 V2000
   -3.5917   -0.6283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3638    0.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6238    0.0767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3943   -0.6268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9925   -1.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1005    0.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3284    1.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7292    1.7383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1310    1.3026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3605    0.5991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1508   -0.6283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0771    0.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8171    0.0767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0466   -0.6268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4485   -1.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8710   -1.1501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5699   -1.1501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9368   -0.6168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9368    0.1232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5917   -0.9798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2326   -0.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2326    0.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8734   -0.9798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8734   -0.2398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2326   -0.9983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2326   -1.7383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8734   -0.6283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7916   -0.9983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7916   -1.7383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4325   -0.6283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2531   -0.9983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  4  5  1  0
  5  1  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 11  1  0
 10 13  1  0
  4 16  1  0
 14 17  1  0
  6 10  2  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
  1 25  1  0
 25 26  2  0
 25 27  1  0
 11 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 18 31  1  0
  4  3  2  0
M  END
>  <MOL_ID>
molbank-2024-M1760-s002

>  <DOI>
10.3390/M1760

$$$$

File : molbank-2024-M1760-s002-mod.mol

 31 33  0  0  0  0  0  0  0  0999 V2000
    3.1011    3.6497    3.5045 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4169    3.5976    2.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4868    4.6168    2.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4345    5.4790    3.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5487    5.0241    4.4495 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6313    4.7597    0.9917 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8330    5.7922   -0.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0080    5.2861   -1.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0750    4.4206   -0.5792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4294    3.9916    0.7181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9318    1.9316    3.3905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5880    3.0881    2.7592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9064    2.8837    1.5679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7181    1.5718    1.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3832    0.5557    2.4455 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5150    6.6698    3.3286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0127    1.0858    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9142   -0.6413    6.9497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5104   -0.7112    8.0062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5410   -1.7666    6.3116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8843   -3.0278    6.9440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4037   -3.1255    7.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3824   -4.1855    6.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2285   -3.1013    8.3244 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1391    2.7035    3.9194 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4491    1.7818    3.1887 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7514    2.8540    5.1119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6513    1.8472    4.6656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9886    2.8643    5.2424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9391    0.6432    5.1986 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6264    0.5626    6.4167 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  4  5  1  0
  5  1  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 11  1  0
 10 13  1  0
  4 16  1  0
 14 17  1  0
  6 10  2  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
  1 25  1  0
 25 26  2  0
 25 27  1  0
 11 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 18 31  1  0
  4  3  2  0
M  END
>  <MOL_ID>
molbank-2024-M1760-s002-mod

>  <DOI>
10.3390/M1760

$$$$

File : molbank-2024-M1759-s002.mol

 37 41  0  0  0  0  0  0  0  0999 V2000
    7.9867  -12.5268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3365  -12.7380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7444  -12.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1523  -12.7380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1523  -13.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7444  -13.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3365  -13.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9867  -13.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2648  -14.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9447  -14.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3466  -13.7759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0685  -13.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3886  -13.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0265  -13.8474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7065  -13.9188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7444  -14.4472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5602  -13.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9681  -13.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9681  -12.7380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5602  -12.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3760  -12.3962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7839  -12.7380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1919  -12.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1919  -11.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7839  -11.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3760  -11.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5998  -11.3707    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0077  -11.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4156  -11.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4156  -10.6870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0077  -10.3451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5998  -10.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3760  -13.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7839  -13.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4025  -11.8041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0862  -11.8041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5156  -10.5722    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  2  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  8 13  2  0
  1 13  1  0
 11 14  1  0
 14 15  3  0
  6 16  2  0
 17  5  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20  4  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 21 26  1  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 27 32  1  0
 18 33  1  0
 33 34  1  0
  3 35  1  0
  3 36  1  0
M  END
>  <MOL_ID>
molbank-2024-M1759-s002

>  <DOI>
10.3390/M1759

$$$$

File : molbank-2024-M1759-s002-mod.mol

 37 41  0  0  0  0  0  0  0  0999 V2000
    4.6834   -2.9506   -0.7128 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6748   -2.1161   -0.3622 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7734   -0.6582   -0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4275    0.0141   -0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2217   -0.6876   -0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2111   -2.1721   -0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4897   -2.8184   -0.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7986   -4.1845   -0.7330 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0129   -5.3293   -0.8908 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6537   -6.4820   -1.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0351   -6.5230   -1.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8392   -5.3878   -1.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2020   -4.2120   -0.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6436   -7.7600   -1.8636 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1263   -8.7413   -2.1710 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2059   -2.8146    0.2106 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0166    1.3717    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1837    2.0768    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3958    1.3974   -0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1697    3.4673    0.0054 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8591    3.9975    1.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6986    5.5187    1.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2895    6.1286   -0.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5874    5.5239   -1.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7511    4.0026   -1.2322 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0874    7.5836   -0.0262 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7465    8.2172   -1.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4613    9.7212   -1.1579 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9025   10.2688    0.0875 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2804    9.6751    1.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5638    8.1706    1.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3295    2.1113    0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7190    2.4790   -1.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3963   -0.5227    1.3800 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6784    0.0387   -1.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1263   15.2688    6.3800 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  2  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  8 13  2  0
  1 13  1  0
 11 14  1  0
 14 15  3  0
  6 16  2  0
 17  5  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20  4  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 21 26  1  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 27 32  1  0
 18 33  1  0
 33 34  1  0
  3 35  1  0
  3 36  1  0
M  END
>  <MOL_ID>
molbank-2024-M1759-s002-mod

>  <DOI>
10.3390/M1759

$$$$

File : molbank-2024-M1758-s002.mol

 49 53  0  0  0  0  0  0  0  0999 V2000
    7.2402   -8.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6802   -8.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1201   -8.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1201   -9.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6802   -9.2598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2402   -9.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8003   -9.2598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3210   -9.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0394   -9.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5601   -9.2598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0000   -9.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0000   -8.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5601   -8.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5601   -7.7358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0000   -7.4818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4400   -7.7358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4400   -8.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8799   -8.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3198   -8.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3198   -7.7358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8799   -7.4818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8799   -6.9738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3198   -6.7198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7598   -6.9738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7598   -7.4818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9606   -6.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6790   -6.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7598   -7.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7598   -8.4978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1997   -7.7358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6397   -7.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0796   -7.7358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5195   -7.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9595   -7.7358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3994   -7.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9074   -7.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3474   -7.7358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8554   -7.7358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2953   -7.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8033   -7.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2433   -7.7358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6832   -7.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1231   -7.7358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5631   -7.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0030   -7.7358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5631   -8.4978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4400   -8.7518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0000   -7.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1201   -7.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  6  1  1  0
  6  7  2  0
  5  8  1  1
  5  9  1  0
  4 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  3  1  0
 14 13  1  0
 15 14  1  0
 15 16  2  0
 17 16  1  0
 12 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 25 24  1  0
 20 25  1  0
 23 26  1  0
 23 27  1  0
 20 28  1  1
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 44 46  2  0
 17 47  1  6
 12 48  1  1
  3 49  1  1
M  END
>  <MOL_ID>
molbank-2024-M1758-s002

>  <DOI>
10.3390/M1758

$$$$

File : molbank-2024-M1758-s002-mod.mol

 49 53  0  0  0  0  0  0  0  0999 V2000
    2.8369  -16.1828   -4.6596 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5427  -15.7914   -3.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8192  -14.4283   -3.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4601  -14.6092   -3.8467 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4999  -15.1235   -5.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5777  -16.1572   -5.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4200  -16.9968   -6.3521 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6579  -13.9980   -6.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8512  -15.8208   -5.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3549  -13.3216   -3.7222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6553  -13.1108   -2.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6432  -12.9235   -1.4498 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6324  -14.0493   -1.7171 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9759  -13.7083   -1.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7531  -13.3734    0.3791 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6113  -12.9929    0.8693 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3562  -12.8449    0.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4096  -11.5794    0.4086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5009  -11.3553    1.9174 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8941  -11.3321    2.5478 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5209  -12.7123    2.3585 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8908  -12.7882    3.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8077  -12.4515    4.5012 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437  -11.0953    4.7162 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7810  -11.0162    4.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307  -13.5397    5.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2335  -12.3970    5.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7279  -10.2753    1.8755 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7393  -10.5847    1.2914 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3482   -8.9888    1.9248 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2008   -8.0236    1.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6107   -6.6215    1.4175 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5091   -5.6045    0.7108 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9189   -4.2024    0.8741 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8039   -3.2007    0.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3389   -2.5049   -0.8298 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9922   -2.8384   -1.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0819   -1.6114   -1.3364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2648   -1.9449   -1.9248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3558   -1.7074   -1.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2764   -0.9703    0.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2584    0.2029    0.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1777    0.9513    1.3904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1450    2.1068    1.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2470    2.9094    2.4478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8288    2.3108    0.4017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5375  -14.0356    0.4364 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2617  -11.5801   -1.8724 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6887  -13.4173   -3.9227 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  6  1  1  0
  6  7  2  0
  5  8  1  0
  5  9  1  0
  4 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  3  1  0
 14 13  1  0
 15 14  1  0
 15 16  2  0
 17 16  1  0
 12 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 25 24  1  0
 20 25  1  0
 23 26  1  0
 23 27  1  0
 20 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 44 46  2  0
 17 47  1  0
 12 48  1  0
  3 49  1  0
M  END
>  <MOL_ID>
molbank-2024-M1758-s002-mod

>  <DOI>
10.3390/M1758

$$$$

File : molbank-2024-M1757-s002.mol

 23 24  0  0  0  0  0  0  0  0999 V2000
   -0.3427    0.3058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3427   -0.4742    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3990   -0.7152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8575   -0.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3990    0.5468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5330    0.3058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5330    1.0858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2086    1.4758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8841    1.0858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2086    2.2558    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5330   -0.4742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2086   -0.0841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5330   -1.2542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7124   -1.6796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1905   -2.2593    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4754   -1.8418    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9737    0.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8922    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5233    1.9985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2358    1.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3174    0.9055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6863    0.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8669    2.1397    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  6  4  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 11  4  1  0
 11 12  2  0
 11 13  1  0
  3 14  1  0
 14 15  1  0
 14 16  2  0
  1 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 20 23  1  0
M  END
>  <MOL_ID>
molbank-2024-M1757-s002

>  <DOI>
10.3390/M1757

$$$$

File : molbank-2024-M1757-s002-mod.mol

 23 24  0  0  0  0  0  0  0  0999 V2000
   -0.3665    5.0695    0.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0878    3.8120    0.1204 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2018    2.9808    0.0229 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4103    3.8147   -0.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8623    5.2542   -0.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1001    3.5760   -1.3509 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2549    3.7640   -2.4075 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7262    3.6936   -3.6682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0313    3.4378   -3.8865 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6670    3.9291   -4.9924 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3334    3.5507    1.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9339    2.9386    2.0476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5993    3.9955    1.0513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1763    1.6333    0.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0035    0.9817    0.0080 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6424    0.7494    0.0127 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6212    6.1610    0.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9827    5.8680    0.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9011    6.8934    0.3879 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4764    8.2111    0.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1284    8.5085    0.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1999    7.4926    0.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7430    9.6107    0.4750 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  6  4  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 11  4  1  0
 11 12  2  0
 11 13  1  0
  3 14  1  0
 14 15  1  0
 14 16  2  0
  1 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 20 23  1  0
M  END
>  <MOL_ID>
molbank-2024-M1757-s002-mod

>  <DOI>
10.3390/M1757

$$$$

File : molbank-2024-M1756-s002.mol

 35 39  0  0  0  0  0  0  0  0999 V2000
   33.2504   -8.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6276   -8.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2379   -8.4733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.7148   -8.0439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5814   -7.4162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9711   -7.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4942   -7.6473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2379   -9.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6276   -9.3133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.7570   -9.4922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.6947   -9.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6947   -9.7567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1390  -10.0775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5832   -9.7567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.5832   -9.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0275   -8.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0275   -8.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5832   -7.8316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1390   -8.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1390   -8.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6947   -8.4733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4718   -9.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4718   -9.1150    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   30.4718   -9.1150    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   30.4718   -9.1150    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   32.1390  -10.7192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1390  -10.7192    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   32.1390  -10.7192    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   32.1390  -10.7192    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   32.6947   -7.8316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6947   -7.8316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6947   -7.8316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6947   -7.8316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6947   -7.8316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6947   -7.8316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  6
  3  8  1  0
  9  8  1  0
  1  9  1  0
  8 10  2  0
 11  1  1  6
 12 11  2  0
 13 12  1  0
 14 13  2  0
 15 14  1  0
 16 15  1  0
 17 16  2  0
 18 17  1  0
 19 18  2  0
 20 19  1  0
 15 20  2  0
 11 20  1  0
 16 22  1  0
 13 26  1  0
  1 21  1  1
 21 30  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 34 35  2  0
 33 34  1  0
 32 33  2  0
 31 32  1  0
 30 31  2  0
 30 35  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  22  23  24  25
M  SBL   1  1  24
M  SMT   1 ^CF3
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  4  26  27  28  29
M  SBL   2  1  25
M  SMT   2 ^CF3
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  6  30  31  32  33  34  35
M  SBL   3  1  27
M  SMT   3 ^Ph
M  END
>  <MOL_ID>
molbank-2024-M1756-s002

>  <DOI>
10.3390/M1756

$$$$

File : molbank-2024-M1756-s002-mod.mol

 35 39  0  0  0  0  0  0  0  0999 V2000
   -1.2800   -0.7960    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0453   -0.5688    1.3237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2487   -1.9378    1.8424 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1459   -2.2355    2.9674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4975   -1.5724    2.6644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2828   -0.1007    2.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4290    0.0253    1.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5436   -2.7903    1.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9973   -2.2270    0.0107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4099   -3.9653    1.3762 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2149   -0.6320   -0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3874    0.1207   -0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3658    1.4313   -0.0123 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    2.1073    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1953    3.5131    0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0057    4.1737    0.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2025    3.4793    0.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2257    2.1181    0.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0170    1.4035    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1503   -0.4183   -1.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4893    4.2855    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2138    5.6571    0.0111 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2381    3.9523    1.1352 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2173    3.9642   -1.1492 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7157   -0.5909   -0.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1143   -0.8042   -1.3601 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6724    0.1923    0.6185 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5935   -1.8215    0.6180 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3954   -0.6950   -2.4645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4973   -1.9317   -3.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8053   -2.1854   -4.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0113   -1.2023   -4.8034 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0910    0.0343   -4.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6056    0.2898   -3.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  3  8  1  0
  9  8  1  0
  1  9  1  0
  8 10  2  0
 11  1  1  0
 12 11  2  0
 13 12  1  0
 14 13  2  0
 15 14  1  0
 16 15  1  0
 17 16  2  0
 18 17  1  0
 19 18  2  0
 20 19  1  0
 15 20  2  0
 11 20  1  0
 16 22  1  0
 13 26  1  0
  1 21  1  0
 21 30  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 34 35  2  0
 33 34  1  0
 32 33  2  0
 31 32  1  0
 30 31  2  0
 30 35  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  22  23  24  25
M  SBL   1  1  24
M  SMT   1 ^CF3
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  4  26  27  28  29
M  SBL   2  1  25
M  SMT   2 ^CF3
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  6  30  31  32  33  34  35
M  SBL   3  1  27
M  SMT   3 ^Ph
M  END
>  <MOL_ID>
molbank-2024-M1756-s002-mod

>  <DOI>
10.3390/M1756

$$$$

File : molbank-2024-M1755-s002.mol

 79 58  0  0  1  0  0  0  0  0999 V2000
   -3.0166    3.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7311    4.0455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4804    3.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7659    4.0455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6210    4.1115    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7760    4.3384    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7554    2.3377    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5804    2.8121    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8073    4.0702    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7829    3.3484    0.0000 Bi  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7829    4.1734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7829    2.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4974    2.9359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6210    2.7915    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5554    3.3896    0.0000 Bi  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5554    4.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5554    2.5646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6065    2.8327    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6691    1.6365    0.0000 Bi  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6691    0.8115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3836    1.2240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5073    1.0796    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.5790    1.6365    0.0000 Bi  0  0  0  0  0  0  0  0  0  0  0  0
    0.5790    0.8115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4160    1.2240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7891    3.6742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5036    4.0867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2529    3.6742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4616    4.0867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6065    4.1527    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5485    4.3796    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5279    2.3790    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9029    1.9211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6174    2.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3666    1.9211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6522    2.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6416    0.6259    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4666    1.1002    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.3452    1.9211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3692    2.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8815    1.9211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5960    2.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7409    2.3996    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.7409    1.0796    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.6065    0.6259    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.3146   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1396   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5521   -1.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9021   -1.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7313   -2.4160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7230   -2.4160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5480   -2.4160    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0937   -2.4160    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6771   -2.9994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1313   -2.9994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0192   -3.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0192   -3.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3048   -4.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5903   -3.8745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3048   -2.6370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9178   -3.7963    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.5012   -4.3796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2981   -4.1661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5116   -3.3692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9282   -2.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0928   -3.7963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8148   -0.9829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6298   -0.9829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9892   -1.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9892   -2.5545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2748   -2.9670    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.5603   -2.5545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5603   -1.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2748   -1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1032   -3.7740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2828   -3.8602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9472   -3.1065    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6866   -4.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5116   -4.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6
  3  4  1  6
 10 11  1  0
 10 12  1  0
 10 13  1  1
 15 16  1  0
 15 17  1  0
 19 20  1  0
 19 21  1  1
 23 24  1  0
 23 25  1  1
 23 22  1  1
 19 22  1  1
 15 14  1  1
 10 14  1  1
 15 18  1  1
 23 18  1  0
 19 14  1  0
 26 27  1  6
 28 29  1  6
 33 34  1  6
 35 36  1  6
 39 40  1  6
 41 42  1  6
 46 47  2  0
 47 48  1  0
 46 49  1  0
 46 50  1  0
 47 51  1  0
 51 52  1  0
 50 53  1  0
 53 54  1  0
 52 55  1  0
 56 57  2  0
 57 58  1  0
 58 59  2  0
 59 54  1  0
 54 60  2  0
 60 56  1  0
 55 61  2  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  2  0
 65 55  1  0
 61 66  1  0
 69 70  2  0
 70 71  1  0
 71 72  2  0
 72 73  1  0
 73 74  2  0
 74 69  1  0
 71 75  1  0
 75 76  1  0
 76 77  1  0
 77 72  1  0
 75 78  1  0
 78 79  2  0
M  CHG  2  61   1  71   1
M  END
>  <MOL_ID>
molbank-2024-M1755-s002

>  <DOI>
10.3390/M1755

$$$$

File : molbank-2024-M1755-s002-mod.mol

 79 58  0  0  1  0  0  0  0  0999 V2000
   -0.0127    1.0858    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7288    1.5792    1.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7034    6.5792    6.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9873    7.0727    7.5256 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7034   12.0727   12.5256 I   0  0  0  0  0  0  0  0  0  0  0  0
   15.7034   17.0727   17.5256 I   0  0  0  0  0  0  0  0  0  0  0  0
   20.7034   22.0727   22.5256 I   0  0  0  0  0  0  0  0  0  0  0  0
   25.7034   27.0727   27.5256 I   0  0  0  0  0  0  0  0  0  0  0  0
   30.7034   32.0727   32.5256 I   0  0  0  0  0  0  0  0  0  0  0  0
   43.1894   39.3908   44.0622 Bi  0  0  0  0  0  0  0  0  0  0  0  0
   43.1837   37.0727   43.9695 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.3643   40.1482   44.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.8883   40.0965   45.8486 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.0980   40.4658   41.5798 I   0  0  0  0  0  0  0  0  0  0  0  0
   40.9555   40.4783   39.0318 Bi  0  0  0  0  0  0  0  0  0  0  0  0
   40.4782   38.3063   38.3828 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.4249   41.4475   37.5256 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.4308   42.0658   39.1147 I   0  0  0  0  0  0  0  0  0  0  0  0
   42.5911   43.0275   42.5675 Bi  0  0  0  0  0  0  0  0  0  0  0  0
   44.1597   44.0894   41.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.3773   42.8860   44.7429 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.0471   44.5856   42.5353 I   0  0  0  0  0  0  0  0  0  0  0  0
   37.5082   44.3445   40.8946 Bi  0  0  0  0  0  0  0  0  0  0  0  0
   37.0842   46.2578   39.6831 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7034   43.7373   42.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
   51.0804   51.2578   50.8486 C   0  0  0  0  0  0  0  0  0  0  0  0
   50.3643   51.7513   52.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
   56.7965   56.7513   57.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
   56.0804   57.2447   58.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
   61.7965   62.2447   63.3662 I   0  0  0  0  0  0  0  0  0  0  0  0
   66.7965   67.2447   68.3662 I   0  0  0  0  0  0  0  0  0  0  0  0
   71.7965   72.2447   73.3662 I   0  0  0  0  0  0  0  0  0  0  0  0
   77.5127   77.2447   78.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
   76.7965   77.7381   79.6251 C   0  0  0  0  0  0  0  0  0  0  0  0
   83.2288   82.7381   84.6251 C   0  0  0  0  0  0  0  0  0  0  0  0
   82.5127   83.2315   85.8839 C   0  0  0  0  0  0  0  0  0  0  0  0
   88.2288   88.2315   90.8839 I   0  0  0  0  0  0  0  0  0  0  0  0
   93.2288   93.2315   95.8839 I   0  0  0  0  0  0  0  0  0  0  0  0
   98.9450   98.2315  100.8839 C   0  0  0  0  0  0  0  0  0  0  0  0
   98.2288   98.7249  102.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
  104.6611  103.7249  107.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
  103.9450  104.2183  108.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
  109.6611  109.2183  113.4015 I   0  0  0  0  0  0  0  0  0  0  0  0
  114.6611  114.2183  118.4015 I   0  0  0  0  0  0  0  0  0  0  0  0
  119.6611  119.2183  123.4015 I   0  0  0  0  0  0  0  0  0  0  0  0
  127.8059  130.8743  135.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
  127.7630  131.4869  133.9249 C   0  0  0  0  0  0  0  0  0  0  0  0
  127.8817  132.9879  133.8620 C   0  0  0  0  0  0  0  0  0  0  0  0
  128.1209  131.6510  136.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
  127.5402  129.3930  135.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
  127.5950  130.6905  132.6566 C   0  0  0  0  0  0  0  0  0  0  0  0
  125.8540  130.7235  132.1480 S   0  0  0  0  0  0  0  0  0  0  0  0
  129.1161  128.5007  135.2642 S   0  0  0  0  0  0  0  0  0  0  0  0
  128.6121  126.8144  135.3473 C   0  0  0  0  0  0  0  0  0  0  0  0
  125.8531  129.7575  130.6745 C   0  0  0  0  0  0  0  0  0  0  0  0
  129.1624  124.4917  135.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
  127.8012  124.2183  135.4742 C   0  0  0  0  0  0  0  0  0  0  0  0
  126.9032  125.2628  135.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
  127.3222  126.5126  135.3231 N   0  0  0  0  0  0  0  0  0  0  0  0
  129.5722  125.8111  135.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
  126.9858  129.2304  130.2343 N   0  3  0  0  0  0  0  0  0  0  0  0
  127.0283  128.5005  129.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
  125.8847  128.2591  128.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
  124.6759  128.7938  128.8288 C   0  0  0  0  0  0  0  0  0  0  0  0
  124.6611  129.5500  129.9863 C   0  0  0  0  0  0  0  0  0  0  0  0
  127.8042  129.3849  130.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
  134.5722  137.9879  141.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
  139.5722  142.9879  146.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
  148.1606  149.6953  151.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
  147.4636  149.9976  152.4765 C   0  0  0  0  0  0  0  0  0  0  0  0
  147.7385  149.4332  153.6610 N   0  3  0  0  0  0  0  0  0  0  0  0
  148.7279  148.5536  153.7275 C   0  0  0  0  0  0  0  0  0  0  0  0
  149.4766  148.1961  152.6096 C   0  0  0  0  0  0  0  0  0  0  0  0
  149.1958  148.7703  151.3855 C   0  0  0  0  0  0  0  0  0  0  0  0
  147.0102  149.7236  154.9051 C   0  0  0  0  0  0  0  0  0  0  0  0
  147.8471  149.3236  156.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
  148.8709  147.9879  155.4071 S   0  0  0  0  0  0  0  0  0  0  0  0
  145.7155  148.9524  154.9133 C   0  0  0  0  0  0  0  0  0  0  0  0
  144.5722  149.5919  154.9222 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  4  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
 15 16  1  0
 15 17  1  0
 19 20  1  0
 19 21  1  0
 23 24  1  0
 23 25  1  0
 23 22  1  0
 19 22  1  0
 15 14  1  0
 10 14  1  0
 15 18  1  0
 23 18  1  0
 19 14  1  0
 26 27  1  0
 28 29  1  0
 33 34  1  0
 35 36  1  0
 39 40  1  0
 41 42  1  0
 46 47  2  0
 47 48  1  0
 46 49  1  0
 46 50  1  0
 47 51  1  0
 51 52  1  0
 50 53  1  0
 53 54  1  0
 52 55  1  0
 56 57  2  0
 57 58  1  0
 58 59  2  0
 59 54  1  0
 54 60  2  0
 60 56  1  0
 55 61  2  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  2  0
 65 55  1  0
 61 66  1  0
 69 70  2  0
 70 71  1  0
 71 72  2  0
 72 73  1  0
 73 74  2  0
 74 69  1  0
 71 75  1  0
 75 76  1  0
 76 77  1  0
 77 72  1  0
 75 78  1  0
 78 79  2  0
M  CHG  2  61   1  71   1
M  END
>  <MOL_ID>
molbank-2024-M1755-s002-mod

>  <DOI>
10.3390/M1755

$$$$

File : molbank-2024-M1754-s004.mol

 56 60  0  0  0  0  0  0  0  0999 V2000
   -2.9327   -1.6427    0.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0025   -0.8676    0.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645   -0.4185    0.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6484   -0.7395    0.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5777   -1.5255    0.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2249   -1.9699    0.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1734   -2.5829    0.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8615   -1.8454   -0.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2149   -1.3994   -0.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2851   -0.6189   -0.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0009   -0.2962   -0.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0678    0.4586   -0.0165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5970    0.5803    0.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3925   -0.1174   -0.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1309   -0.4920    0.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2013   -1.2740    0.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5413   -1.7706   -0.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5552   -2.4283    0.7637 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4891   -2.2195    1.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0885   -2.8175    0.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0980   -2.7285    0.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6282   -1.9985   -1.6628 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6861   -2.6171   -1.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1261   -1.8173   -2.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1356   -1.7277   -2.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9030   -1.5997    0.3518 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5262   -1.1545    0.6155 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4565   -0.3793    0.6309 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7635   -0.0494    0.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7001    0.7057    0.3887 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1820    0.8313    0.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9474   -0.0273    0.8386 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1990   -1.4763    0.8565 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5599   -1.0798    1.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618   -2.2120    0.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3472    0.5369   -0.4600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8055   -2.4580   -0.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4359    0.3257    0.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6361    0.6912    1.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7106    1.4677    1.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5849    1.8786    0.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3847    1.5131   -1.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3102    0.7366   -1.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0953    0.3442   -2.3169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0198    0.7625   -3.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5622    0.0353   -2.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5441   -0.0565   -2.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2855    1.8372   -1.9546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6573    2.6330    0.1568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5487    2.8175   -0.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9574    1.9183    2.7595 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7582    0.2920    2.4225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8903    0.6405    3.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5599   -0.6090    0.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5514   -2.0794    0.1821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3911   -2.5987    0.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  2  0
  4  3  1  0
  4  5  1  0
  6  5  1  0
  1  6  2  0
  6  7  1  0
  5  8  2  0
  8  9  1  0
 10  9  2  0
 10 11  1  0
 11  4  2  0
 11 12  1  0
 12 13  1  0
 14 10  1  0
 15 14  1  0
 16 15  2  0
 17 16  1  0
 17  9  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 17 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 16 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 15  1  0
 29 30  1  0
 30 31  1  0
 28 32  1  0
 27 33  1  0
 33 34  1  0
 26 35  1  0
 14 36  2  0
  8 37  1  0
  3 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 38 43  2  0
 43 44  1  0
 44 45  1  0
 44 46  1  0
 44 47  1  0
 42 48  1  0
 41 49  1  0
 49 50  1  0
 40 51  1  0
 39 52  1  0
 52 53  1  0
  2 54  1  0
  1 55  1  0
 55 56  1  0
M  END
>  <MOL_ID>
molbank-2024-M1754-s004

>  <DOI>
10.3390/M1754

$$$$

File : molbank-2024-M1754-s004-mod.mol

 56 60  0  0  0  0  0  0  0  0999 V2000
   -3.5745    9.9252   -2.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7910    9.2437   -1.9890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8515    7.9229   -1.5808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6663    7.2628   -1.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4352    7.9632   -1.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4087    9.3017   -1.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4749    9.8439   -1.6280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2556    7.3121   -0.7839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2808    6.0102   -0.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4968    5.3032   -0.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6876    5.9201   -0.7662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8533    5.2306   -0.7432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3278    5.2881    0.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5106    3.8847    0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2270    3.1575    0.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0282    3.8726    0.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0055    5.3706    0.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1252    5.8490   -0.8769 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9325    5.4982   -1.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1619    6.9383   -0.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0788    5.4511   -0.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3218    5.8302    1.4742 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2903    5.4327    1.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3497    6.9194    1.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4493    5.4660    2.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1667    3.1785    0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1775    1.7891    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0126    1.0758    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2187    1.7549    0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3878    1.0667    0.0237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7209    0.8653    0.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3608    1.1248   -0.0187 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6936    0.9398   -0.9075 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1006    3.7209    0.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5468    3.3324    0.3438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3196    7.8510   -0.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1460    7.2058   -1.5659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9444    7.2215   -0.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1567    6.5523   -0.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5724    5.8599   -1.5395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7781    5.8398   -2.6789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5720    6.5074   -2.6956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7142    6.4829   -3.9344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0345    5.6320   -3.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3502    6.3933   -4.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1374    7.4058   -3.9952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1067    5.2998   -3.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7601    5.2002   -1.5302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6979    4.2825   -1.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1535    6.5733    1.0108 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.5332    7.8950    0.6900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8207    8.8178    0.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6930    9.7507   -2.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5374   11.2210   -2.4092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3884   11.3320   -3.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  2  0
  4  3  1  0
  4  5  1  0
  6  5  1  0
  1  6  2  0
  6  7  1  0
  5  8  2  0
  8  9  1  0
 10  9  2  0
 10 11  1  0
 11  4  2  0
 11 12  1  0
 12 13  1  0
 14 10  1  0
 15 14  1  0
 16 15  2  0
 17 16  1  0
 17  9  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 17 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 16 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 15  1  0
 29 30  1  0
 30 31  1  0
 28 32  1  0
 27 33  1  0
 33 34  1  0
 26 35  1  0
 14 36  2  0
  8 37  1  0
  3 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 38 43  2  0
 43 44  1  0
 44 45  1  0
 44 46  1  0
 44 47  1  0
 42 48  1  0
 41 49  1  0
 49 50  1  0
 40 51  1  0
 39 52  1  0
 52 53  1  0
  2 54  1  0
  1 55  1  0
 55 56  1  0
M  END
>  <MOL_ID>
molbank-2024-M1754-s004-mod

>  <DOI>
10.3390/M1754

$$$$

File : molbank-2024-M1754-s003.mol

 59 63  0  0  0  0  0  0  0  0999 V2000
   -2.9327   -1.9556    0.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0025   -1.1805    0.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645   -0.7315    0.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6484   -1.0524    0.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5777   -1.8384    0.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2249   -2.2828    0.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1444   -3.2408    0.0474 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8615   -2.1583   -0.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2149   -1.7123   -0.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2851   -0.9318   -0.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0009   -0.6091   -0.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0678    0.1457   -0.0165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5970    0.2674    0.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3925   -0.4303   -0.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1309   -0.8049    0.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2013   -1.5869    0.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5413   -2.0835   -0.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5552   -2.7413    0.7637 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4891   -2.5324    1.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0885   -3.1304    0.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0980   -3.0414    0.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6282   -2.3114   -1.6628 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6861   -2.9300   -1.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1261   -2.1302   -2.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1356   -2.0406   -2.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9030   -1.9126    0.3518 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5262   -1.4674    0.6155 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4565   -0.6923    0.6309 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7635   -0.3623    0.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7001    0.3928    0.3887 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1820    0.5184    0.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9474   -0.3402    0.8386 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1990   -1.7892    0.8565 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5599   -1.3927    1.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618   -2.5249    0.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3472    0.2240   -0.4600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8055   -2.7709   -0.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4359    0.0127    0.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6361    0.3783    1.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7106    1.1548    1.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5849    1.5657    0.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3847    1.2002   -1.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3102    0.4237   -1.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0953    0.0313   -2.3169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0198    0.4496   -3.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5622   -0.2776   -2.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5441   -0.3695   -2.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2855    1.5243   -1.9546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6573    2.3200    0.1568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5071    2.6218   -1.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5700    3.2408   -1.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9250    2.4781   -1.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9069    2.3863   -1.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8686    1.4431    2.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7582   -0.0208    2.4225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8903    0.3276    3.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5599   -0.9219    0.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5514   -2.3923    0.1821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3911   -2.9116    0.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  2  0
  4  3  1  0
  4  5  1  0
  6  5  1  0
  1  6  2  0
  6  7  1  0
  5  8  2  0
  8  9  1  0
 10  9  2  0
 10 11  1  0
 11  4  2  0
 11 12  1  0
 12 13  1  0
 14 10  1  0
 15 14  1  0
 16 15  2  0
 17 16  1  0
 17  9  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 17 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 16 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 15  1  0
 29 30  1  0
 30 31  1  0
 28 32  1  0
 27 33  1  0
 33 34  1  0
 26 35  1  0
 14 36  2  0
  8 37  1  0
  3 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 38 43  2  0
 43 44  1  0
 44 45  1  0
 44 46  1  0
 44 47  1  0
 42 48  1  0
 41 49  1  0
 49 50  1  0
 50 51  1  0
 50 52  1  0
 50 53  1  0
 40 54  1  0
 39 55  1  0
 55 56  1  0
  2 57  1  0
  1 58  1  0
 58 59  1  0
M  END
>  <MOL_ID>
molbank-2024-M1754-s003

>  <DOI>
10.3390/M1754

$$$$

File : molbank-2024-M1754-s003-mod.mol

 59 63  0  0  0  0  0  0  0  0999 V2000
   -3.5709    9.9231   -2.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7862    9.2403   -2.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8466    7.9187   -1.6027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6624    7.2596   -1.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4317    7.9608   -1.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4048    9.3001   -1.6246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9043   10.1728   -1.6463 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2531    7.3106   -0.7927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2795    6.0095   -0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4954    5.3020   -0.3906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6846    5.9173   -0.7824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8498    5.2266   -0.7649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3288    5.2846    0.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5103    3.8849    0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2268    3.1574    0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0280    3.8726    0.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0054    5.3707    0.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1289    5.8493   -0.8729 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9406    5.4985   -1.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1653    6.9386   -0.8660 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0811    5.4516   -0.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3186    5.8304    1.4741 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2866    5.4331    1.7795 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3462    6.9196    1.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4537    5.4661    2.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1669    3.1785    0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1775    1.7891    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0126    1.0758    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2187    1.7548    0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3878    1.0668    0.0243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7207    0.8659    0.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3608    1.1248   -0.0186 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6936    0.9397   -0.9075 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1009    3.7209    0.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5469    3.3341    0.3405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3172    7.8495   -0.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1402    7.2000   -1.5941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5622    6.4994   -2.7310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7731    5.8295   -2.7160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5654    5.8529   -1.5772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1477    6.5476   -0.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9404    7.2133   -0.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4885    7.9604    0.7763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8521    8.9870    0.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8871    7.4723    1.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3994    7.9623    0.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7685    6.5624    0.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7533    5.1940   -1.5653 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1220    4.4996   -2.7586 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0892    4.0181   -2.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1877    5.2071   -3.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3701    3.7439   -2.9862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1013    5.2880   -3.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7852    6.4771   -3.8447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1550    5.7441   -3.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6877    9.7465   -2.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5340   11.2193   -2.4249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6644   11.8584   -1.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  2  0
  4  3  1  0
  4  5  1  0
  6  5  1  0
  1  6  2  0
  6  7  1  0
  5  8  2  0
  8  9  1  0
 10  9  2  0
 10 11  1  0
 11  4  2  0
 11 12  1  0
 12 13  1  0
 14 10  1  0
 15 14  1  0
 16 15  2  0
 17 16  1  0
 17  9  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 17 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 16 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 15  1  0
 29 30  1  0
 30 31  1  0
 28 32  1  0
 27 33  1  0
 33 34  1  0
 26 35  1  0
 14 36  2  0
  8 37  1  0
  3 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 38 43  2  0
 43 44  1  0
 44 45  1  0
 44 46  1  0
 44 47  1  0
 42 48  1  0
 41 49  1  0
 49 50  1  0
 50 51  1  0
 50 52  1  0
 50 53  1  0
 40 54  1  0
 39 55  1  0
 55 56  1  0
  2 57  1  0
  1 58  1  0
 58 59  1  0
M  END
>  <MOL_ID>
molbank-2024-M1754-s003-mod

>  <DOI>
10.3390/M1754

$$$$

File : molbank-2024-M1754-s002.mol

 64 68  0  0  0  0  0  0  0  0999 V2000
   -2.7760   -1.8265    0.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8458   -1.0515    0.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2079   -0.6024    0.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4917   -0.9234    0.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4210   -1.7093    0.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0683   -2.1537    0.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9877   -3.1117    0.0474 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7048   -2.0293   -0.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0582   -1.5832   -0.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1284   -0.8027   -0.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8443   -0.4800   -0.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9181    0.3539   -0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3526    0.6126   -0.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2516    0.5341   -0.8988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2049    0.5348    0.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5492   -0.3012   -0.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2875   -0.6758    0.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3579   -1.4579    0.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6979   -1.9545   -0.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7119   -2.6122    0.7637 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6458   -2.4034    1.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2452   -3.0014    0.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2547   -2.9124    0.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7849   -2.1823   -1.6628 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8427   -2.8010   -1.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2828   -2.0012   -2.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2923   -1.9116   -2.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0597   -1.7836    0.3518 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6829   -1.3383    0.6155 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6131   -0.5632    0.6309 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9202   -0.2332    0.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8568    0.5219    0.3887 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3387    0.6474    0.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1041   -0.2111    0.8386 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3556   -1.6601    0.8565 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7166   -1.2636    1.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1185   -2.3959    0.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5039    0.3530   -0.4600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6488   -2.6418   -0.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2792    0.1418    0.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4794    0.5074    1.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5540    1.2839    1.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4283    1.6948    0.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2280    1.3293   -1.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1535    0.5527   -1.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9387    0.1604   -2.3169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8631    0.5786   -3.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4055   -0.1485   -2.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3875   -0.2404   -2.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1289    1.6533   -1.9546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5007    2.4491    0.1568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3504    2.7509   -1.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4133    3.3698   -1.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7683    2.6071   -1.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7502    2.5153   -1.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7119    1.5722    2.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6015    0.1082    2.4225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7337    0.4567    3.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4032   -0.7928    0.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3948   -2.2632    0.1821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2004   -3.0227    0.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7166   -3.3698    0.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8902   -3.1471   -0.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8401   -3.1541    1.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  2  0
  4  3  1  0
  4  5  1  0
  6  5  1  0
  1  6  2  0
  6  7  1  0
  5  8  2  0
  8  9  1  0
 10  9  2  0
 10 11  1  0
 11  4  2  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
 16 10  1  0
 17 16  1  0
 18 17  2  0
 19 18  1  0
 19  9  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 19 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 18 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 17  1  0
 31 32  1  0
 32 33  1  0
 30 34  1  0
 29 35  1  0
 35 36  1  0
 28 37  1  0
 16 38  2  0
  8 39  1  0
  3 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 40 45  2  0
 45 46  1  0
 46 47  1  0
 46 48  1  0
 46 49  1  0
 44 50  1  0
 43 51  1  0
 51 52  1  0
 52 53  1  0
 52 54  1  0
 52 55  1  0
 42 56  1  0
 41 57  1  0
 57 58  1  0
  2 59  1  0
  1 60  1  0
 60 61  1  0
 61 62  1  0
 61 63  1  0
 61 64  1  0
M  END
>  <MOL_ID>
molbank-2024-M1754-s002

>  <DOI>
10.3390/M1754

$$$$

File : molbank-2024-M1754-s002-mod.mol

 64 68  0  0  0  0  0  0  0  0999 V2000
   -3.5175   -1.1220   -1.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3282   -0.3950   -1.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5350   -0.3309    0.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9637   -1.0418    1.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1795   -1.7723    1.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9421   -1.7975    0.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4321   -2.6873    0.0695 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5983   -2.4658    2.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8424   -2.4462    3.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6498   -1.7024    3.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2073   -1.0087    2.4883 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0797   -0.2264    2.5404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1402    0.8219    2.7426 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7147   -0.6237    3.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5956   -0.3115    1.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8578   -1.6543    4.8545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5286   -2.0433    6.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7125   -2.7819    6.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3186   -3.2275    4.7625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8392   -3.0898    4.8609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0981   -2.0485    5.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2945   -3.4108    3.9239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2084   -3.7120    5.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9786   -4.7034    4.5456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3841   -5.2942    5.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4134   -5.0421    3.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8960   -4.8255    4.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3370   -3.1220    7.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7999   -2.7473    8.4574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6188   -2.0211    8.5162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9762   -1.6666    7.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1803   -0.9588    7.3844 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0553   -0.0000    7.3726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2039   -1.7342    9.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4354   -3.0936    9.6054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0809   -2.4411    9.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2563   -3.6881    7.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3077   -1.3051    4.8469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5199   -3.0284    2.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2716    0.4394    0.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2427    1.7472    0.6052 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9422    2.4619    0.5938 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0972    1.8833    0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0698    0.5860   -0.4088 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8943   -0.1344   -0.4019 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8694   -1.5414   -0.9412 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6355   -1.5184   -2.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8450   -2.0045   -0.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1096   -2.1189   -0.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9719    0.1406   -0.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2587    2.5878    0.0767 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2166    3.9161    0.6019 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2075    4.3652    0.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5075    4.5118    0.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9028    3.8845    1.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9679    3.4707    0.9786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3755    2.3142    1.0950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5120    2.1666    2.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0230    0.1222   -1.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2762   -1.1652   -2.1374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7916   -0.4476   -3.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8164   -0.8399   -3.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4901   -0.5648   -4.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6985    0.6092   -3.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  2  0
  4  3  1  0
  4  5  1  0
  6  5  1  0
  1  6  2  0
  6  7  1  0
  5  8  2  0
  8  9  1  0
 10  9  2  0
 10 11  1  0
 11  4  2  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
 16 10  1  0
 17 16  1  0
 18 17  2  0
 19 18  1  0
 19  9  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 19 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 18 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 17  1  0
 31 32  1  0
 32 33  1  0
 30 34  1  0
 29 35  1  0
 35 36  1  0
 28 37  1  0
 16 38  2  0
  8 39  1  0
  3 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 40 45  2  0
 45 46  1  0
 46 47  1  0
 46 48  1  0
 46 49  1  0
 44 50  1  0
 43 51  1  0
 51 52  1  0
 52 53  1  0
 52 54  1  0
 52 55  1  0
 42 56  1  0
 41 57  1  0
 57 58  1  0
  2 59  1  0
  1 60  1  0
 60 61  1  0
 61 62  1  0
 61 63  1  0
 61 64  1  0
M  END
>  <MOL_ID>
molbank-2024-M1754-s002-mod

>  <DOI>
10.3390/M1754

$$$$

File : molbank-2024-M1753-s002.mol

 28 27  0  0  0  0  0  0  0  0999 V2000
    4.3592    2.3871    4.6010 O      0
    5.0059    4.5664    4.3688 N      0
    5.3359    3.6493    1.4356 C      0
    5.8515    3.7742    0.6110 H      0
    4.5668    3.0695    1.2552 H      0
    5.9055    3.2344    2.1166 H      0
    5.5158    5.1844    4.7163 H      0
    4.8458    5.0024    1.9386 C      0
    4.2380    5.3962    1.2640 H      0
    5.6209    5.6095    2.0383 H      0
    4.1128    4.9109    3.2727 C      0
    3.6809    5.7802    3.4666 H      0
    3.4008    4.2262    3.2063 H      0
    5.0397    3.3642    4.9361 C      0
    6.7274    4.2546    6.4287 O      0
    6.0807    2.0753    6.6609 N      0
    5.7507    2.9924    9.5941 C      0
    5.2352    2.8675   10.4187 H      0
    6.5199    3.5721    9.7745 H      0
    5.1811    3.4072    8.9131 H      0
    5.5708    1.4573    6.3134 H      0
    6.2409    1.6392    9.0911 C      0
    6.8486    1.2454    9.7657 H      0
    5.4657    1.0322    8.9914 H      0
    6.9738    1.7308    7.7570 C      0
    7.4058    0.8614    7.5631 H      0
    7.6859    2.4155    7.8234 H      0
    6.0470    3.2775    6.0936 C      0
  1 14  1
  2  7  1
  2 11  1
  2 14  1
  3  4  1
  3  5  1
  3  6  1
  3  8  1
  8  9  1
  8 10  1
  8 11  1
 11 12  1
 11 13  1
 14 28  1
 15 28  1
 16 21  1
 16 25  1
 16 28  1
 17 18  1
 17 19  1
 17 20  1
 17 22  1
 22 23  1
 22 24  1
 22 25  1
 25 26  1
 25 27  1
M  END
>  <MOL_ID>
molbank-2024-M1753-s002

>  <DOI>
10.3390/M1753

$$$$

File : molbank-2024-M1753-s002-mod.mol

 28 27  0  0  0  0  0  0  0  0999 V2000
   -0.6103   -0.1256    5.3884 O      0
   -0.6764    1.5461    3.7150 N      0
   -0.0127    1.0858    0.0080 C      0
    0.0021   -0.0041    0.0020 H      0
    1.0099    1.4631    0.0003 H      0
   -0.5399    1.4469   -0.8751 H      0
   -1.6451    1.2636    3.7142 H      0
   -0.7288    1.5792    1.2668 C      0
   -0.7436    2.6691    1.2728 H      0
   -1.7514    1.2020    1.2746 H      0
    0.0111    1.0724    2.5063 C      0
    0.0259   -0.0175    2.5003 H      0
    1.0337    1.4497    2.4986 H      0
    0.0076    1.0777    4.9276 C      0
    0.5279    3.3531    5.5539 O      0
    0.5940    1.6814    7.2274 N      0
   -0.1987    1.9386   10.9286 C      0
   -0.2926    3.0235   10.9773 H      0
   -1.1911    1.4893   10.8915 H      0
    0.3298    1.5797   11.8118 H      0
    1.5392    2.0321    7.2677 H      0
    0.5842    1.5504    9.6728 C      0
    0.6781    0.4655    9.6241 H      0
    1.5766    1.9997    9.7099 H      0
   -0.1577    2.0542    8.4332 C      0
   -0.2516    3.1390    8.4819 H      0
   -1.1501    1.6049    8.3960 H      0
   -0.0900    2.1499    6.0147 C      0
  1 14  1
  2  7  1
  2 11  1
  2 14  1
  3  4  1
  3  5  1
  3  6  1
  3  8  1
  8  9  1
  8 10  1
  8 11  1
 11 12  1
 11 13  1
 14 28  1
 15 28  1
 16 21  1
 16 25  1
 16 28  1
 17 18  1
 17 19  1
 17 20  1
 17 22  1
 22 23  1
 22 24  1
 22 25  1
 25 26  1
 25 27  1
M  END
>  <MOL_ID>
molbank-2024-M1753-s002-mod

>  <DOI>
10.3390/M1753

$$$$

File : molbank-2024-M1752-s002.mol

 54 59  0  0  0  0  0  0  0  0999 V2000
   -6.0913    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9363    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3488   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1738   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5863    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1738    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3488    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5849    1.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5849   -1.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4099    1.4265    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8224    2.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4099    2.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5849    2.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1724    2.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1724   -2.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5849   -2.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4099   -2.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8224   -2.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4099   -1.4265    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9802    0.3911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2657   -0.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5512    0.3911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8368   -0.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1223    0.3911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4078   -0.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9802    1.2161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6934    0.3911    0.0000 Se  0  0  0  0  0  0  0  0  0  0  0  0
    6.0913    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9363    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3488   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1738   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5863    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1738    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3488    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5849    1.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5849   -1.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4099    1.4265    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8224    2.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4099    2.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5849    2.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1724    2.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1724   -2.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5849   -2.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4099   -2.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8224   -2.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4099   -1.4265    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9802    0.3911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2657   -0.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5512    0.3911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8368   -0.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1223    0.3911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4078   -0.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9802    1.2161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6934    0.3911    0.0000 Se  0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  6  8  1  0
  4  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  8  1  0
  9 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19  9  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 20 26  2  0
 25 27  1  0
  1 20  1  0
  1  2  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 29  1  0
 33 35  1  0
 31 36  1  0
 35 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 35  1  0
 36 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 46 36  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 47 53  2  0
 52 54  1  0
 28 47  1  0
 28 29  1  0
 27 54  1  0
M  END
>  <MOL_ID>
molbank-2024-M1752-s002

>  <DOI>
10.3390/M1752

$$$$

File : molbank-2024-M1752-s002-mod.mol

 54 59  0  0  0  0  0  0  0  0999 V2000
   -2.8618    7.9605   -0.6658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6715    7.3068   -0.6493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1492    6.7502   -1.8125 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0733    6.0868   -1.7584 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7399    5.9870   -0.6168 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2693    6.5009    0.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9467    7.1778    0.5312 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0506    6.3581    1.7645 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6395    5.4900   -2.9934 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5837    6.8760    2.8930 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2436    6.7672    4.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4610    6.1127    4.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9853    5.5559    2.9238 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2676    5.6811    1.7464 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8653    4.8307   -2.9425 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3786    4.2744   -4.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6528    4.4057   -5.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4442    5.0781   -5.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0235    5.5936   -4.1377 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8304    9.2892   -0.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1174   10.0631   -0.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8027   11.5452   -0.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1094   12.3310   -0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7947   13.8131    0.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1014   14.5989    0.3307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7702    9.8640   -0.3989 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6983   16.4975    0.6033 Se  0  0  0  0  0  0  0  0  0  0  0  0
  -10.7092   25.9392    2.0243 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8972   26.5580    2.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6000   26.3431    3.4295 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8146   26.9942    3.6250 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3020   27.8108    2.7014 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6590   28.0384    1.5646 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4366   27.4257    1.3038 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2459   28.9612    0.5617 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5722   26.7720    4.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6040   29.1902   -0.5764 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0904   30.0021   -1.4924 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2974   30.6494   -1.2988 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0015   30.4381   -0.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4688   29.5754    0.8208 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7851   27.4269    5.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4832   27.2057    6.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9388   26.3442    7.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7269   25.7313    6.9357 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0860   25.9556    5.8071 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7406   24.6105    1.8312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4535   23.8366    1.7065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7682   22.3545    1.4937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4615   21.5687    1.3672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7762   20.0866    1.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4695   19.3008    1.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8008   24.0357    1.7574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8727   17.4022    0.7552 Se  0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  6  8  1  0
  4  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  8  1  0
  9 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19  9  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 20 26  2  0
 25 27  1  0
  1 20  1  0
  1  2  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 29  1  0
 33 35  1  0
 31 36  1  0
 35 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 35  1  0
 36 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 46 36  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 47 53  2  0
 52 54  1  0
 28 47  1  0
 28 29  1  0
 27 54  1  0
M  END
>  <MOL_ID>
molbank-2024-M1752-s002-mod

>  <DOI>
10.3390/M1752

$$$$

File : molbank-2023-M1751-s002.mol

 29 32  0  0  0  0  0  0  0  0999 V2000
   -2.1913   -0.2409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5157    0.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8400   -0.2409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7584   -1.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0046   -1.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3219   -1.8918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3947   -0.5034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1273    0.0763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3684    0.8183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3947    0.6561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1599    0.4935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6833    1.0748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4416    1.8188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6764    1.9814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1529    1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9650    2.4001    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.1706   -0.4218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6292   -1.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3110   -1.7677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7708   -2.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5488   -2.3188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8670   -1.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4072   -0.9712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3382   -1.5389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5157    0.9293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1913    1.3193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670    0.9293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670    0.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8400    1.3193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  2  0
  4  3  1  0
  5  4  1  0
  5  6  2  0
  7  5  1  0
  7  8  1  0
  3  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 13 16  1  0
  7 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
  4 24  2  0
  2 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28  1  1  0
 25 29  2  0
M  END
>  <MOL_ID>
molbank-2023-M1751-s002

>  <DOI>
10.3390/M1751

$$$$

File : molbank-2023-M1751-s002-mod.mol

 29 32  0  0  0  0  0  0  0  0999 V2000
   -1.2238    2.0748    0.5432 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5363    1.8354    0.9360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8436    1.2597    2.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9479    0.9529    3.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7340    0.3362    4.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2700   -0.0444    5.3460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0311    0.2633    3.9500 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2105    0.8246    2.6084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0911    1.9488    2.6597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7682   -0.2261    1.6833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3754   -1.5446    1.8184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8870   -2.5088    0.9704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7923   -2.1542   -0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1851   -0.8348   -0.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6770    0.1278    0.7035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4931   -3.4729   -1.1736 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -5.0990   -0.2853    4.7896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6846    0.8132    5.6390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7515    1.5560    5.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2890    2.5633    5.9484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7591    2.8282    7.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6921    2.0854    7.6673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1584    1.0743    6.8903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7495    1.1571    3.1886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5886    2.2537   -0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2841    2.0781   -1.3578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9518    2.5164   -1.7497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9067    1.8187   -0.8725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6504    2.7213    0.3111 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  2  0
  4  3  1  0
  5  4  1  0
  5  6  2  0
  7  5  1  0
  7  8  1  0
  3  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 13 16  1  0
  7 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
  4 24  2  0
  2 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28  1  1  0
 25 29  2  0
M  END
>  <MOL_ID>
molbank-2023-M1751-s002-mod

>  <DOI>
10.3390/M1751

$$$$

File : molbank-2023-M1750-s002.mol

 35 38  0  0  0  0  0  0  0  0999 V2000
    0.2688    0.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3503   -0.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1133   -0.6562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5033    0.0192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9814    0.5989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1344    0.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2160   -0.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2975   -1.0737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6664   -1.5323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7480   -2.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4606   -2.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0917   -2.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0101   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2293   -1.0160    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2926   -1.5957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7513   -0.4363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8090   -1.5380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5509   -1.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1306   -1.8189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9684   -2.5819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2265   -2.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6468   -2.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5481   -3.1039    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4067    0.6717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4067    1.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0823    1.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7578    1.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7578    0.6717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0823    0.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4334    1.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4334    2.6218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1089    1.4517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0823    2.6218    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0823    2.6218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0823    2.6218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  4  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  2 14  1  0
 14 15  2  0
 14 16  2  0
 14 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 20 23  1  0
  1 24  1  0
 24 25  2  0
 25 26  1  0
 26 33  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 27 30  1  0
 30 31  2  0
 30 32  1  0
 33 34  2  0
 33 35  1  0
M  CHG  2  33   1  35  -1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  33  34  35
M  SBL   1  1  29
M  SMT   1 ^NO2
M  END
>  <MOL_ID>
molbank-2023-M1750-s002

>  <DOI>
10.3390/M1750

$$$$

File : molbank-2023-M1750-s002-mod.mol

 35 38  0  0  0  0  0  0  0  0999 V2000
   -1.2463    4.0102    2.8543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4410    4.1989    2.2985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4682    3.3965    1.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2512    2.4578    1.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4409    3.1995    2.1267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6812    1.1163    1.7918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5122    2.2522   -0.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6771    1.3539    0.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5425   -0.0158   -0.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6348   -0.8394    0.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8618   -0.2932    0.4908 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9965    1.0765    0.6194 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9040    1.9001    0.4215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7471    5.1931    2.9392 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9187    4.3899    2.9008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2512    5.7879    4.1306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0087    6.5095    1.7975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9102    6.3557    0.7608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1166    7.3876   -0.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4197    8.5757    0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5168    8.7285    1.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3165    7.6974    1.9426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6210    9.5854   -0.8689 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8388    4.6243    4.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3381    5.3721    4.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7152    5.9479    5.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0746    5.7754    6.5412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2497    5.0224    6.4690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6284    4.4513    5.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3320    6.3891    7.8217 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4126    6.9380    7.9166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4949    6.3405    8.8849 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9599    6.7452    5.4775 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9304    7.8797    5.9198 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0137    6.2669    5.0976 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  4  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  2 14  1  0
 14 15  2  0
 14 16  2  0
 14 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 20 23  1  0
  1 24  1  0
 24 25  2  0
 25 26  1  0
 26 33  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 27 30  1  0
 30 31  2  0
 30 32  1  0
 33 34  2  0
 33 35  1  0
M  CHG  2  33   1  35  -1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  33  34  35
M  SBL   1  1  29
M  SMT   1 ^NO2
M  END
>  <MOL_ID>
molbank-2023-M1750-s002-mod

>  <DOI>
10.3390/M1750

$$$$

File : molbank-2023-M1748-s005.mol

184202  0  0  0  0  0  0  0  0999 V2000
    2.0559   12.5879   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0012   13.1312   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7868   17.7078   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0631   18.1183   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3528   18.0859   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7129   17.7294   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1620   18.1003   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2378   12.1882   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7751   17.9959   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6841   16.9013   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4402   15.4251   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6724   14.6529   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6752   13.1028   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0191   12.8795   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3504   14.4782   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8931   15.3027   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1406   14.6690   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8057   13.1028   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5114   15.4863   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7913   14.8058   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6149   13.3044   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1019   16.6205   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4330   16.9589   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7779   17.1569   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0695   14.6546   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3574   12.5447   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0559   14.6186   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5133   17.4378   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5357   17.9347   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9498   17.7762   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1893   17.9671   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5700   17.8626   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2738   18.4387   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1910   12.2855   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8607   13.1460   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9012   11.6230   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0487   13.1712   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8904   11.7454   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0015   14.6814   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6841   15.4251   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8363   12.1774   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7489   12.3863   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6481   14.6186   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6481   12.9696   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0633  -12.5879   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0086  -13.1312   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7794  -17.7078   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0557  -18.1183   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3454  -18.0859   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7055  -17.7294   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1694  -18.1003   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2304  -12.1882   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7825  -17.9959   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6915  -16.9013   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4328  -15.4251   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6650  -14.6529   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6678  -13.1028   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0117  -12.8795   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3430  -14.4782   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8857  -15.3027   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1332  -14.6690   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7983  -13.1028   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5189  -15.4863   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7988  -14.8058   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6223  -13.3044   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0945  -16.6205   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4256  -16.9589   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7853  -17.1569   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0769  -14.6546   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3500  -12.5447   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0633  -14.6186   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9207  -10.8092   -5.2877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5059  -17.4378   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5431  -17.9347   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9424  -17.7762   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1967  -17.9671   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5626  -17.8626   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2812  -18.4387   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1984  -12.2855   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8681  -13.1460   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9087  -11.6230   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0561  -13.1712   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8830  -11.7454   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059  -14.6814   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6915  -15.4251   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8289  -12.1774   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7563  -12.3863   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6407  -14.6186   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6407  -12.9696   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1330   10.0621   -3.8901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3520    8.9657   -3.8901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2491    7.9154   -3.8901 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9072    6.5419   -3.8901 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6917    8.2414   -3.8901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9282   10.8092   -3.8901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4458   -0.7632   -5.0790 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2500    0.0825   -5.4964 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3388    1.6022   -5.4502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1429    2.4480   -5.8676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2317    3.9677   -5.8213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5163    4.6417   -5.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7122    3.7959   -4.9403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6234    2.2762   -4.9865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5344    5.7967   -5.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4168    6.7434   -5.7289 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2275  -10.4463   -3.4109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5666   -9.3809   -3.4109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5869   -8.2148   -3.4109 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3931   -6.9227   -3.4109 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9783   -8.8094   -3.4109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3570   -2.2829   -4.9709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0748   -2.9909   -5.3883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9947   -4.5111   -5.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1968   -5.3233   -4.8785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4790   -4.6152   -4.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5591   -3.0951   -4.5073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0867   -6.4731   -4.8322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8711   -7.2902   -5.2497 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9356  -10.9389    5.8676 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1330   10.1918   -2.9579 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3520    9.0953   -2.9579 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2491    8.0450   -2.9579 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9072    6.6715   -2.9579 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6917    8.3710   -2.9579 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9282   10.9389   -2.9579 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4458   -0.6336   -4.1468 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2500    0.2122   -4.5642 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3388    1.7319   -4.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1429    2.5776   -4.9354 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2317    4.0973   -4.8892 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5163    4.7713   -4.4255 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7122    3.9256   -4.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6234    2.4059   -4.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5344    5.9263   -4.3793 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4168    6.8730   -4.7967 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2275  -10.3167   -2.4787 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5666   -9.2513   -2.4787 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5869   -8.0852   -2.4787 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3931   -6.7931   -2.4787 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9783   -8.6798   -2.4787 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3570   -2.1533   -4.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0748   -2.8613   -4.4562 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9947   -4.3815   -4.4099 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1968   -5.1936   -3.9463 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4790   -4.4856   -3.5289 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5591   -2.9654   -3.5751 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0867   -6.3435   -3.9001 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8711   -7.1606   -4.3175 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3538   10.8488   -5.2877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4345    9.7757   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0455    8.3032   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1261    7.2301   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7371    5.7576   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8178    4.6845   -5.2877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2674    5.3583   -5.2877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4288    3.2120   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5095    2.1388   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3464  -10.8488   -5.2877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4271   -9.7757   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0380   -8.3032   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1187   -7.2301   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7297   -5.7576   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8104   -4.6845   -5.2877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2600   -5.3583   -5.2877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4214   -3.2120   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5021   -2.1388   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7563  -10.6904   -5.2877 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8370   -9.6173   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4480   -8.1448   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5287   -7.0717   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1396   -5.5992   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2203   -4.5260   -5.2877 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6699   -5.1999   -5.2877 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8313   -3.0536   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9120   -1.9804   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7489   10.6904   -5.2877 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8296    9.6173   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4406    8.1448   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5213    7.0717   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1322    5.5992   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2129    4.5260   -5.2877 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6625    5.1999   -5.2877 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8239    3.0536   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9046    1.9804   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
 13 38  1  0
  3 23  1  0
  4 23  1  0
  5 23  1  0
  6 10  1  0
  7 10  1  0
 14 15  2  0
  8 14  1  0
  9 10  1  0
 10 40  1  0
  8 18  2  0
125 34  1  0
 25 19  2  0
 19 20  1  0
 20 21  2  0
 21 34  1  0
 17 18  1  0
 16 17  2  0
 15 16  1  0
 26 13  1  0
 12 13  2  0
 11 12  1  0
 16 22  1  0
 11 23  1  0
 24 19  1  0
 35 25  1  0
176 42  1  0
149 26  1  0
 37 27  1  0
 27 40  2  0
 37 42  2  0
 22 28  1  0
 24 29  1  0
 22 30  1  0
 24 31  1  0
 22 32  1  0
 24 33  1  0
 35 34  2  0
 21  1  1  0
 37 36  1  0
 35 36  1  0
  8 95  1  0
 41 18  1  0
 14 38  1  0
 39  2  1  0
 11 39  2  0
 43 40  1  0
 26  2  2  0
 41 44  1  0
 44 42  1  0
 43 44  2  0
 46 45  1  0
 57 83  1  0
 47 67  1  0
 48 67  1  0
 49 67  1  0
 50 54  1  0
 51 54  1  0
 58 59  2  0
 52 58  1  0
 53 54  1  0
 54 85  1  0
 52 62  2  0
119 79  1  0
 69 63  2  0
 63 64  1  0
 64 65  2  0
 65 79  1  0
 61 62  1  0
 60 61  2  0
 59 60  1  0
 70 57  1  0
 56 57  2  0
 55 56  1  0
 60 66  1  0
 55 67  1  0
 68 63  1  0
 80 69  1  0
167 87  1  0
158 70  1  0
 82 71  1  0
 71 85  2  0
 82 87  2  0
 66 73  1  0
 68 74  1  0
 66 75  1  0
 68 76  1  0
 66 77  1  0
 68 78  1  0
 80 79  2  0
 65 45  1  0
 82 81  1  0
 80 81  1  0
 52 72  1  0
 86 62  1  0
 58 83  1  0
 84 46  1  0
 55 84  2  0
 88 85  1  0
 70 46  2  0
 86 89  1  0
 89 87  1  0
 88 89  2  0
 95 90  1  0
 90 91  1  0
 91 92  1  0
 92 93  2  0
 93105  1  0
105 94  1  0
 94 91  2  0
111 96  1  0
 96 97  2  0
 97 98  1  0
 98 99  2  0
 99100  1  0
100101  2  0
101102  1  0
102103  2  0
103 98  1  0
101104  1  0
104105  1  0
106107  1  0
107108  1  0
108109  2  0
109118  1  0
118110  1  0
110107  2  0
111112  2  0
112113  1  0
113114  2  0
114115  1  0
115116  2  0
116111  1  0
114117  1  0
117118  1  0
125120  1  0
120121  1  0
121122  1  0
122123  2  0
123135  1  0
135124  1  0
124121  2  0
141126  1  0
126127  2  0
127128  1  0
128129  2  0
129130  1  0
130131  2  0
131132  1  0
132133  2  0
133128  1  0
131134  1  0
134135  1  0
136137  1  0
137138  1  0
138139  2  0
139148  1  0
148140  1  0
140137  2  0
141142  2  0
142143  1  0
143144  2  0
144145  1  0
145146  2  0
146141  1  0
144147  1  0
147148  1  0
119136  1  0
 72106  1  0
149150  1  0
150151  1  0
151152  1  0
152153  1  0
153154  1  0
153155  2  0
154156  1  0
156157  1  0
158159  1  0
159160  1  0
160161  1  0
161162  1  0
162163  1  0
162164  2  0
163165  1  0
165166  1  0
167168  1  0
168169  1  0
169170  1  0
170171  1  0
171172  1  0
171173  2  0
172174  1  0
174175  1  0
176177  1  0
177178  1  0
178179  1  0
179180  1  0
180181  1  0
180182  2  0
181183  1  0
183184  1  0
M  END
>  <MOL_ID>
molbank-2023-M1748-s005

>  <DOI>
10.3390/M1748

$$$$

File : molbank-2023-M1748-s005-mod.mol

184202  0  0  0  0  0  0  0  0999 V2000
   -7.1475    3.0441    5.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9961    4.0032    5.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5844    6.3846    8.9275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0345    7.8494    7.6258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4871    7.8923    7.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7509   10.3899   -0.6730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4617    9.4589    0.8919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9044    5.7808    1.8943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2925   10.3217    1.7821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9628    9.5929    0.6157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1302    5.9099    6.5364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9446    5.8003    5.8362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7802    4.8001    4.8883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5443    5.9553    3.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3508    7.2013    3.7479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6195    8.3225    2.9714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1304    8.1373    1.7010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3231    6.8688    1.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7577    5.5393    4.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9583    4.7097    4.8176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1187    3.7968    4.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3557    9.7073    3.5050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3084    7.0049    7.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7426    6.4870    4.6863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6209    5.4648    2.6739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8061    3.8931    4.6636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1496    7.1000    0.5848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6622   10.5032    3.5260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9959    7.4641    5.5966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7959    9.6084    4.9255 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4766    7.2671    3.5938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3413   10.4159    2.6052 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7551    5.6919    5.5131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0990    3.5938    2.8606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7695    4.5428    2.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5108    4.6329    0.6144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5976    5.8369    0.4545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4603    4.7482    4.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1551    5.0127    6.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3555    8.2222    0.4643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9500    6.7596   -0.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2439    5.7037    0.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0052    8.0895    0.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4451    6.8287    0.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9485  -18.5999   -5.4133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4537  -18.8067   -5.6207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8519  -22.1043   -5.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6521  -22.7296   -6.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4986  -21.8883   -7.5695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9719  -18.2986  -14.4202 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4377  -18.3700  -13.7633 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4858  -15.6256   -8.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1848  -19.9691  -12.7372 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0015  -18.5455  -13.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3450  -20.3515   -6.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2355  -19.2938   -6.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7925  -17.9950   -5.8630 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0803  -16.6712   -7.4082 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8807  -17.5949   -8.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0451  -17.5782   -9.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3164  -16.6435  -10.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5245  -15.7305   -9.4695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0142  -20.2516   -8.6240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6512  -20.0730   -7.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5218  -18.7926   -6.8119 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9818  -18.5344  -10.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8350  -21.7630   -6.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2412  -21.6345   -9.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1687  -19.1374   -9.4273 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4463  -17.7516   -5.6477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5100  -17.5301  -11.5512 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8430  -14.6294   -7.4429 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5417  -19.9725   -9.8146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2718  -21.8861  -10.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9510  -18.2773  -11.6038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0022  -22.6703   -8.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4037  -18.3244   -9.5716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6803  -21.7511   -9.6842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8112  -17.6996   -7.5796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0185  -17.8512   -8.9225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1328  -16.6818   -9.8741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7612  -16.6261  -10.5305 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8048  -16.8664   -5.9224 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0027  -20.1045   -5.7919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2710  -17.5589  -12.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6047  -14.8528  -10.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7714  -15.7451  -10.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7210  -16.6880  -11.7538 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4779  -15.7818  -10.7336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8398    4.5863    0.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8918    3.4189    0.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4513    3.4895    0.0773 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9248    2.2906    0.0055 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2042    2.1108    0.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7572    4.5604    1.2695 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3216   -4.9448   -3.3935 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8404   -3.7955   -3.7064 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5123   -2.7969   -2.8336 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0086   -1.5720   -3.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5580   -0.6265   -2.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5715   -0.8904   -1.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1650   -2.0771   -0.5771 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6375   -3.0175   -1.4560 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0174    1.4297    0.0099 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5711  -13.9534   -6.4161 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0007  -12.5520   -6.7553 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2440  -12.1543   -7.0760 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2340  -10.8793   -7.2564 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2295  -11.4466   -6.7730 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4659   -5.9407   -4.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1133   -5.7117   -5.6606 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1768   -6.7439   -6.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6042   -8.0194   -6.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0205   -8.2300   -4.8795 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9546   -7.2019   -3.9571 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5683   -9.0599   -7.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0529  -10.4063   -7.0969 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0083  -16.4729   -6.9671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6235    1.2656    2.8077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4213    0.3715    1.8964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6995   -0.0059    2.0720 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0247   -0.8050    1.1154 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9950   -0.2280    0.7674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3987    2.5823    2.3024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0904   -7.7998   -2.6785 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8813   -7.2356   -1.5284 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1784   -5.9085   -1.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7010   -5.1489   -2.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9450   -3.8113   -2.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6912   -3.1961   -0.9731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2148   -3.9566    0.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9579   -5.3019   -0.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9588   -1.7399   -0.9036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0447   -0.9673    0.3054 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3112  -16.4552   -6.3696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7964  -15.1651   -5.7966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7266  -13.9489   -6.3718 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2719  -13.0861   -5.5841 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3982  -14.9842   -4.6003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7323   -9.1182   -2.8835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9551   -9.7508   -4.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5419  -11.0573   -4.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9041  -11.7417   -3.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7062  -11.1070   -2.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1165   -9.8136   -1.8441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3961  -13.1309   -3.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7006  -13.6486   -4.5229 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6417    2.8900    3.7605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1006    1.6605    4.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9900    0.6598    3.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4106   -0.6566    3.6178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3017   -1.6424    2.4831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8160   -2.8734    2.7078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6516   -1.3246    1.3712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7398   -3.7701    1.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1658   -5.1158    2.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0091  -16.4781   -5.4592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0176  -15.9936   -4.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5340  -14.5535   -4.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5625  -14.0347   -2.6632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0712  -12.6162   -2.6506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1820  -11.9533   -1.4887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3793  -12.0756   -3.6863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6790  -10.5905   -1.5521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7357  -10.0021   -0.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0262  -14.8394   -9.1494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5443  -13.5709   -9.5551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7660  -12.6926   -8.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3207  -11.3344   -8.7564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5391  -10.4693   -7.5419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0238   -9.2255   -7.6823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2779  -10.8954   -6.4418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2086   -8.4493   -6.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7646   -7.0694   -6.8264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6978    4.4687    0.0289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6813    3.9286   -1.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0335    2.5427   -1.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0159    1.9645   -2.6875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3778    0.5994   -2.6648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2534   -0.1023   -3.8024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9782    0.1365   -1.6228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6291   -1.4096   -3.7056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5758   -2.0533   -5.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
 13 38  1  0
  3 23  1  0
  4 23  1  0
  5 23  1  0
  6 10  1  0
  7 10  1  0
 14 15  2  0
  8 14  1  0
  9 10  1  0
 10 40  1  0
  8 18  2  0
125 34  1  0
 25 19  2  0
 19 20  1  0
 20 21  2  0
 21 34  1  0
 17 18  1  0
 16 17  2  0
 15 16  1  0
 26 13  1  0
 12 13  2  0
 11 12  1  0
 16 22  1  0
 11 23  1  0
 24 19  1  0
 35 25  1  0
176 42  1  0
149 26  1  0
 37 27  1  0
 27 40  2  0
 37 42  2  0
 22 28  1  0
 24 29  1  0
 22 30  1  0
 24 31  1  0
 22 32  1  0
 24 33  1  0
 35 34  2  0
 21  1  1  0
 37 36  1  0
 35 36  1  0
  8 95  1  0
 41 18  1  0
 14 38  1  0
 39  2  1  0
 11 39  2  0
 43 40  1  0
 26  2  2  0
 41 44  1  0
 44 42  1  0
 43 44  2  0
 46 45  1  0
 57 83  1  0
 47 67  1  0
 48 67  1  0
 49 67  1  0
 50 54  1  0
 51 54  1  0
 58 59  2  0
 52 58  1  0
 53 54  1  0
 54 85  1  0
 52 62  2  0
119 79  1  0
 69 63  2  0
 63 64  1  0
 64 65  2  0
 65 79  1  0
 61 62  1  0
 60 61  2  0
 59 60  1  0
 70 57  1  0
 56 57  2  0
 55 56  1  0
 60 66  1  0
 55 67  1  0
 68 63  1  0
 80 69  1  0
167 87  1  0
158 70  1  0
 82 71  1  0
 71 85  2  0
 82 87  2  0
 66 73  1  0
 68 74  1  0
 66 75  1  0
 68 76  1  0
 66 77  1  0
 68 78  1  0
 80 79  2  0
 65 45  1  0
 82 81  1  0
 80 81  1  0
 52 72  1  0
 86 62  1  0
 58 83  1  0
 84 46  1  0
 55 84  2  0
 88 85  1  0
 70 46  2  0
 86 89  1  0
 89 87  1  0
 88 89  2  0
 95 90  1  0
 90 91  1  0
 91 92  1  0
 92 93  2  0
 93105  1  0
105 94  1  0
 94 91  2  0
111 96  1  0
 96 97  2  0
 97 98  1  0
 98 99  2  0
 99100  1  0
100101  2  0
101102  1  0
102103  2  0
103 98  1  0
101104  1  0
104105  1  0
106107  1  0
107108  1  0
108109  2  0
109118  1  0
118110  1  0
110107  2  0
111112  2  0
112113  1  0
113114  2  0
114115  1  0
115116  2  0
116111  1  0
114117  1  0
117118  1  0
125120  1  0
120121  1  0
121122  1  0
122123  2  0
123135  1  0
135124  1  0
124121  2  0
141126  1  0
126127  2  0
127128  1  0
128129  2  0
129130  1  0
130131  2  0
131132  1  0
132133  2  0
133128  1  0
131134  1  0
134135  1  0
136137  1  0
137138  1  0
138139  2  0
139148  1  0
148140  1  0
140137  2  0
141142  2  0
142143  1  0
143144  2  0
144145  1  0
145146  2  0
146141  1  0
144147  1  0
147148  1  0
119136  1  0
 72106  1  0
149150  1  0
150151  1  0
151152  1  0
152153  1  0
153154  1  0
153155  2  0
154156  1  0
156157  1  0
158159  1  0
159160  1  0
160161  1  0
161162  1  0
162163  1  0
162164  2  0
163165  1  0
165166  1  0
167168  1  0
168169  1  0
169170  1  0
170171  1  0
171172  1  0
171173  2  0
172174  1  0
174175  1  0
176177  1  0
177178  1  0
178179  1  0
179180  1  0
180181  1  0
180182  2  0
181183  1  0
183184  1  0
M  END
>  <MOL_ID>
molbank-2023-M1748-s005-mod

>  <DOI>
10.3390/M1748

$$$$

File : molbank-2023-M1748-s004.mol

164182  0  0  0  0  0  0  0  0999 V2000
    2.0559   12.5879   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0012   13.1312   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7868   17.7078   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0631   18.1183   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3529   18.0859   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7129   17.7294   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1620   18.1003   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2378   12.1882   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7751   17.9959   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6841   16.9013   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4402   15.4251   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6724   14.6529   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6752   13.1028   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0191   12.8795   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3504   14.4782   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8931   15.3027   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1406   14.6690   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8057   13.1028   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5114   15.4863   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7913   14.8058   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6149   13.3044   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1019   16.6205   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4330   16.9589   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7779   17.1569   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0695   14.6546   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3574   12.5447   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0559   14.6186   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5133   17.4378   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5357   17.9347   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9498   17.7762   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1893   17.9671   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5700   17.8626   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2738   18.4387   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1910   12.2855   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8607   13.1460   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9012   11.6230   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0487   13.1712   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8904   11.7454   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0015   14.6814   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6841   15.4251   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8363   12.1774   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7489   12.3863   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6481   14.6186   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6481   12.9696   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0633  -12.5879   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0086  -13.1312   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7794  -17.7078   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0557  -18.1183   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3454  -18.0859   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7055  -17.7294   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1694  -18.1003   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2304  -12.1882   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7825  -17.9959   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6915  -16.9013   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4328  -15.4251   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6650  -14.6529   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6678  -13.1028   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0117  -12.8795   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3430  -14.4782   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8857  -15.3027   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1332  -14.6690   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7983  -13.1028   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5189  -15.4863   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7988  -14.8058   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6223  -13.3044   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0945  -16.6205   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4256  -16.9589   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7853  -17.1569   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0769  -14.6546   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3500  -12.5447   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0633  -14.6186   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9207  -10.8092   -5.2877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5059  -17.4378   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5431  -17.9347   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9424  -17.7762   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1967  -17.9671   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5626  -17.8626   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2812  -18.4387   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1984  -12.2855   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8681  -13.1460   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9087  -11.6230   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0561  -13.1712   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8830  -11.7454   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059  -14.6814   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6915  -15.4251   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8289  -12.1774   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7563  -12.3863   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6407  -14.6186   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6407  -12.9696   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1330   10.0621   -3.8901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3520    8.9657   -3.8901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2491    7.9154   -3.8901 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9072    6.5419   -3.8901 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6917    8.2414   -3.8901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9282   10.8092   -3.8901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4458   -0.7632   -5.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2500    0.0825   -5.4964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3388    1.6022   -5.4502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1429    2.4480   -5.8676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2317    3.9677   -5.8213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5163    4.6417   -5.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7122    3.7959   -4.9403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6234    2.2762   -4.9865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5344    5.7967   -5.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4168    6.7434   -5.7289 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2275  -10.4463   -3.4109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5666   -9.3809   -3.4109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5869   -8.2148   -3.4109 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3931   -6.9227   -3.4109 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9784   -8.8094   -3.4109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3570   -2.2829   -4.9709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0748   -2.9909   -5.3883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9947   -4.5111   -5.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1968   -5.3233   -4.8785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4790   -4.6152   -4.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5591   -3.0951   -4.5073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0867   -6.4731   -4.8322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8711   -7.2902   -5.2497 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9356  -10.9389    5.8676 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1330   10.1918   -2.9579 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3520    9.0953   -2.9579 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2491    8.0450   -2.9579 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9072    6.6715   -2.9579 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6917    8.3710   -2.9579 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9282   10.9389   -2.9579 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4458   -0.6336   -4.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2500    0.2122   -4.5642 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3388    1.7319   -4.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1429    2.5776   -4.9354 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2317    4.0973   -4.8892 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5163    4.7713   -4.4255 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7122    3.9256   -4.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6234    2.4059   -4.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5344    5.9263   -4.3793 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4168    6.8730   -4.7967 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2275  -10.3167   -2.4787 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5666   -9.2513   -2.4787 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5869   -8.0852   -2.4787 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3931   -6.7931   -2.4787 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9784   -8.6798   -2.4787 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3570   -2.1533   -4.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0748   -2.8613   -4.4562 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9947   -4.3815   -4.4099 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1968   -5.1936   -3.9463 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4790   -4.4856   -3.5289 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5591   -2.9654   -3.5751 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0867   -6.3435   -3.9001 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8711   -7.1606   -4.3175 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3538   10.8488   -5.2877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1153    9.5299   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3538    8.2109   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1153    6.8920   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7489   10.6904   -5.2877 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5104    9.3715   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7489    8.0525   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5104    6.7336   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3464  -10.8488   -5.2877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1079   -9.5299   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3464   -8.2109   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1079   -6.8920   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7563  -10.6904   -5.2877 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5178   -9.3715   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7563   -8.0525   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5178   -6.7336   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
 13 38  1  0
  3 23  1  0
  4 23  1  0
  5 23  1  0
  6 10  1  0
  7 10  1  0
 14 15  2  0
  8 14  1  0
  9 10  1  0
 10 40  1  0
  8 18  2  0
125 34  1  0
 25 19  2  0
 19 20  1  0
 20 21  2  0
 21 34  1  0
 17 18  1  0
 16 17  2  0
 15 16  1  0
 26 13  1  0
 12 13  2  0
 11 12  1  0
 16 22  1  0
 11 23  1  0
 24 19  1  0
 35 25  1  0
153 42  1  0
149 26  1  0
 37 27  1  0
 27 40  2  0
 37 42  2  0
 22 28  1  0
 24 29  1  0
 22 30  1  0
 24 31  1  0
 22 32  1  0
 24 33  1  0
 35 34  2  0
 21  1  1  0
 37 36  1  0
 35 36  1  0
  8 95  1  0
 41 18  1  0
 14 38  1  0
 39  2  1  0
 11 39  2  0
 43 40  1  0
 26  2  2  0
 41 44  1  0
 44 42  1  0
 43 44  2  0
 46 45  1  0
 57 83  1  0
 47 67  1  0
 48 67  1  0
 49 67  1  0
 50 54  1  0
 51 54  1  0
 58 59  2  0
 52 58  1  0
 53 54  1  0
 54 85  1  0
 52 62  2  0
119 79  1  0
 69 63  2  0
 63 64  1  0
 64 65  2  0
 65 79  1  0
 61 62  1  0
 60 61  2  0
 59 60  1  0
 70 57  1  0
 56 57  2  0
 55 56  1  0
 60 66  1  0
 55 67  1  0
 68 63  1  0
 80 69  1  0
161 87  1  0
157 70  1  0
 82 71  1  0
 71 85  2  0
 82 87  2  0
 66 73  1  0
 68 74  1  0
 66 75  1  0
 68 76  1  0
 66 77  1  0
 68 78  1  0
 80 79  2  0
 65 45  1  0
 82 81  1  0
 80 81  1  0
 52 72  1  0
 86 62  1  0
 58 83  1  0
 84 46  1  0
 55 84  2  0
 88 85  1  0
 70 46  2  0
 86 89  1  0
 89 87  1  0
 88 89  2  0
 95 90  1  0
 90 91  1  0
 91 92  1  0
 92 93  2  0
 93105  1  0
105 94  1  0
 94 91  2  0
111 96  1  0
 96 97  2  0
 97 98  1  0
 98 99  2  0
 99100  1  0
100101  2  0
101102  1  0
102103  2  0
103 98  1  0
101104  1  0
104105  1  0
106107  1  0
107108  1  0
108109  2  0
109118  1  0
118110  1  0
110107  2  0
111112  2  0
112113  1  0
113114  2  0
114115  1  0
115116  2  0
116111  1  0
114117  1  0
117118  1  0
125120  1  0
120121  1  0
121122  1  0
122123  2  0
123135  1  0
135124  1  0
124121  2  0
141126  1  0
126127  2  0
127128  1  0
128129  2  0
129130  1  0
130131  2  0
131132  1  0
132133  2  0
133128  1  0
131134  1  0
134135  1  0
136137  1  0
137138  1  0
138139  2  0
139148  1  0
148140  1  0
140137  2  0
141142  2  0
142143  1  0
143144  2  0
144145  1  0
145146  2  0
146141  1  0
144147  1  0
147148  1  0
119136  1  0
 72106  1  0
149150  1  0
150151  1  0
151152  1  0
153154  1  0
154155  1  0
155156  1  0
157158  1  0
158159  1  0
159160  1  0
161162  1  0
162163  1  0
163164  1  0
M  END
>  <MOL_ID>
molbank-2023-M1748-s004

>  <DOI>
10.3390/M1748

$$$$

File : molbank-2023-M1748-s004-mod.mol

164182  0  0  0  0  0  0  0  0999 V2000
    7.2718    9.9522   -2.8046 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3832   10.1787   -1.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1661   13.7082    0.4125 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4626   12.3853    2.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8846   11.8976    0.5155 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9282    5.2967    1.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0256    6.8760   -0.5524 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1730    6.8131    2.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1087    7.6426    1.6417 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2208    6.4580    0.6798 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4708   11.3295    0.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6919   10.6388    1.4075 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7580    9.7138    0.9658 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9955    8.0881    2.6897 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003    8.6153    3.6678 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8731    7.8597    4.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1355    6.6292    3.5441 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3039    6.1228    2.5516 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9215    9.3227   -3.4532 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6987    9.9583   -3.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5492    9.2190   -3.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7543    8.3804    5.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4921   12.3264    0.9826 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1830   10.1134   -3.6820 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9524    7.9395   -3.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6017    9.4884   -0.3904 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4876    6.0546   -1.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9129    8.6059    6.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4096   11.0640   -2.5047 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8548    7.3603    5.5199 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3706    9.1561   -3.8004 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3891    9.7035    4.7886 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0501   10.9234   -4.9731 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5412    7.8381   -3.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7797    7.2284   -3.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8848    5.7407   -2.9608 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2200    5.6672   -1.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9490    8.9785    2.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3130   11.1027   -0.8548 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8416    6.0234    0.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6701    4.8030    1.8973 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3058    5.2350   -0.5292 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9279    5.5993    1.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6535    5.2114    0.8110 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3064   -3.6172  -12.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1732   -4.1696  -10.8832 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7033   -4.8120   -9.9272 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8246   -5.5564  -12.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7806   -7.1184  -10.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6620  -12.4489  -12.3653 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0772  -12.2301  -10.3179 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7371   -7.0056   -6.9709 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5830  -10.8516  -12.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4661  -11.4760  -11.5006 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2689   -5.1533  -10.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8401   -5.2220   -8.9433 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5741   -4.7776   -8.5943 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9916   -6.4261   -6.9534 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1422   -7.1706   -6.8509 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0845   -8.5541   -6.9043 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8527   -9.1445   -7.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7196   -8.3691   -7.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5409   -6.6181  -14.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8158   -5.3776  -13.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9340   -4.8698  -12.7930 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3248   -9.3896   -6.7195 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6392   -5.6581  -10.6291 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4480   -7.1850  -15.3347 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4316   -7.3319  -13.8611 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7457   -4.2416   -9.5689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8871   -9.5710  -11.8766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5869   -6.2986   -6.8620 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3992   -8.9333   -7.7086 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4827   -6.2381  -16.5360 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9908  -10.8611   -6.9723 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9224   -8.5519  -15.7778 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8438   -9.2227   -5.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8603   -7.3411  -14.7673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7672   -5.5165  -12.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5631   -6.7960  -12.9160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4047   -7.6454  -12.4273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0660   -8.5570  -11.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1422   -4.9237   -7.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4379   -4.6260  -11.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5561  -10.3899  -10.9876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4329   -9.0489   -7.6413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8990   -8.3832  -10.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3947  -10.2083   -9.6263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5685   -9.2071   -9.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9450    6.1367    2.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2949    4.7854    2.3121 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0903    3.9960    3.3778 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4933    2.9210    2.9980 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7721    4.1293    1.2540 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1419    6.2199    1.5204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6098   -1.5026   -0.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4089   -0.2344    0.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1362    0.2958    0.7278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0442   -0.5458    0.9422 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2187    0.0042    1.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3933    1.3871    1.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2860    2.2149    1.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9769    1.6793    0.8821 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7735    1.9094    0.8692 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3103    2.9378    1.7305 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6903   -6.7952   -5.8573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4304   -5.8271   -4.7342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8276   -5.9643   -3.4596 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4123   -4.9529   -2.7808 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7351   -4.6750   -4.7918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8589   -1.9426   -0.7882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0145   -3.2515   -1.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1239   -3.5884   -2.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1084   -2.6536   -2.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0397   -1.4095   -1.6407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9292   -1.0475   -0.9211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2236   -2.8442   -3.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7827   -4.1341   -3.5394 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7521   -4.7867  -11.8927 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4758    7.5996   -4.3894 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2602    6.6053   -5.4991 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6741    6.7290   -6.7693 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2916    5.6986   -7.4378 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5955    5.4358   -5.4300 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3765    7.1526   -3.3681 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2931    1.1624  -10.6598 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4572    2.3416  -10.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6974    2.7339   -9.3676 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8176    1.8990   -9.3844 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9248    2.2269   -8.6398 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9579    3.4001   -7.8850 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9040    4.2897   -7.9647 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7758    3.9605   -8.6878 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1230    3.5843   -6.9851 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6639    4.8810   -6.6751 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2594   -3.8530  -12.8606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0072   -3.1069  -12.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9073   -3.5455  -11.9305 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0311   -2.5981  -11.8932 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7539   -1.8168  -12.8978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9982    0.7833  -11.2631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0615    1.6868  -11.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2815    1.3129  -11.7392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4837    0.0301  -12.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4241   -0.8471  -12.3267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1812   -0.4744  -11.8434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8624   -0.2675  -12.7083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4815   -1.5494  -12.4727 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6805    8.5904   -0.8291 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3658    9.0852   -1.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4755    7.9377   -1.5725 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0679    8.4675   -1.8530 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0663    4.8326   -0.9153 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9024    3.4484   -1.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519    3.1869   -1.6407 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2765    1.7049   -1.9779 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5107   -3.7856   -9.2308 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4084   -2.4128   -8.8476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9535   -2.0858   -8.5052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8440   -0.6159   -8.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0789   -7.4042   -9.5756 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7079   -7.7502   -9.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9470   -6.5298   -8.8471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4790   -6.9002   -8.6262 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
 13 38  1  0
  3 23  1  0
  4 23  1  0
  5 23  1  0
  6 10  1  0
  7 10  1  0
 14 15  2  0
  8 14  1  0
  9 10  1  0
 10 40  1  0
  8 18  2  0
125 34  1  0
 25 19  2  0
 19 20  1  0
 20 21  2  0
 21 34  1  0
 17 18  1  0
 16 17  2  0
 15 16  1  0
 26 13  1  0
 12 13  2  0
 11 12  1  0
 16 22  1  0
 11 23  1  0
 24 19  1  0
 35 25  1  0
153 42  1  0
149 26  1  0
 37 27  1  0
 27 40  2  0
 37 42  2  0
 22 28  1  0
 24 29  1  0
 22 30  1  0
 24 31  1  0
 22 32  1  0
 24 33  1  0
 35 34  2  0
 21  1  1  0
 37 36  1  0
 35 36  1  0
  8 95  1  0
 41 18  1  0
 14 38  1  0
 39  2  1  0
 11 39  2  0
 43 40  1  0
 26  2  2  0
 41 44  1  0
 44 42  1  0
 43 44  2  0
 46 45  1  0
 57 83  1  0
 47 67  1  0
 48 67  1  0
 49 67  1  0
 50 54  1  0
 51 54  1  0
 58 59  2  0
 52 58  1  0
 53 54  1  0
 54 85  1  0
 52 62  2  0
119 79  1  0
 69 63  2  0
 63 64  1  0
 64 65  2  0
 65 79  1  0
 61 62  1  0
 60 61  2  0
 59 60  1  0
 70 57  1  0
 56 57  2  0
 55 56  1  0
 60 66  1  0
 55 67  1  0
 68 63  1  0
 80 69  1  0
161 87  1  0
157 70  1  0
 82 71  1  0
 71 85  2  0
 82 87  2  0
 66 73  1  0
 68 74  1  0
 66 75  1  0
 68 76  1  0
 66 77  1  0
 68 78  1  0
 80 79  2  0
 65 45  1  0
 82 81  1  0
 80 81  1  0
 52 72  1  0
 86 62  1  0
 58 83  1  0
 84 46  1  0
 55 84  2  0
 88 85  1  0
 70 46  2  0
 86 89  1  0
 89 87  1  0
 88 89  2  0
 95 90  1  0
 90 91  1  0
 91 92  1  0
 92 93  2  0
 93105  1  0
105 94  1  0
 94 91  2  0
111 96  1  0
 96 97  2  0
 97 98  1  0
 98 99  2  0
 99100  1  0
100101  2  0
101102  1  0
102103  2  0
103 98  1  0
101104  1  0
104105  1  0
106107  1  0
107108  1  0
108109  2  0
109118  1  0
118110  1  0
110107  2  0
111112  2  0
112113  1  0
113114  2  0
114115  1  0
115116  2  0
116111  1  0
114117  1  0
117118  1  0
125120  1  0
120121  1  0
121122  1  0
122123  2  0
123135  1  0
135124  1  0
124121  2  0
141126  1  0
126127  2  0
127128  1  0
128129  2  0
129130  1  0
130131  2  0
131132  1  0
132133  2  0
133128  1  0
131134  1  0
134135  1  0
136137  1  0
137138  1  0
138139  2  0
139148  1  0
148140  1  0
140137  2  0
141142  2  0
142143  1  0
143144  2  0
144145  1  0
145146  2  0
146141  1  0
144147  1  0
147148  1  0
119136  1  0
 72106  1  0
149150  1  0
150151  1  0
151152  1  0
153154  1  0
154155  1  0
155156  1  0
157158  1  0
158159  1  0
159160  1  0
161162  1  0
162163  1  0
163164  1  0
M  END
>  <MOL_ID>
molbank-2023-M1748-s004-mod

>  <DOI>
10.3390/M1748

$$$$

File : molbank-2023-M1748-s003.mol

164182  0  0  0  0  0  0  0  0999 V2000
    2.0559   12.5879   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0012   13.1312   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7868   17.7078   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0631   18.1183   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3528   18.0859   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7129   17.7294   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1620   18.1003   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2378   12.1882   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7751   17.9959   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6841   16.9013   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4402   15.4251   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6724   14.6529   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6752   13.1028   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0191   12.8795   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3504   14.4782   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8931   15.3027   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1406   14.6690   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8057   13.1028   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5114   15.4863   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7913   14.8058   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6149   13.3044   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1019   16.6205   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4330   16.9589   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7779   17.1569   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0695   14.6546   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3574   12.5447   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0559   14.6186   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5133   17.4378   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5357   17.9347   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9498   17.7762   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1893   17.9671   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5700   17.8626   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2738   18.4387   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1910   12.2855   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8607   13.1460   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9012   11.6230   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0487   13.1712   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8904   11.7454   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0015   14.6814   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6841   15.4251   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8363   12.1774   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7489   12.3863   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6481   14.6186   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6481   12.9696   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0633  -12.5879   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0086  -13.1312   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7794  -17.7078   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0557  -18.1183   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3454  -18.0859   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7055  -17.7294   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1694  -18.1003   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2304  -12.1882   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7825  -17.9959   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6915  -16.9013   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4328  -15.4251   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6650  -14.6529   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6678  -13.1028   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0117  -12.8795   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3430  -14.4782   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8857  -15.3027   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1332  -14.6690   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7983  -13.1028   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5189  -15.4863   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7988  -14.8058   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6223  -13.3044   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0945  -16.6205   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4256  -16.9589   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7853  -17.1569   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0769  -14.6546   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3500  -12.5447   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0633  -14.6186   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9207  -10.8092   -5.2877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5059  -17.4378   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5431  -17.9347   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9424  -17.7762   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1967  -17.9671   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5626  -17.8626   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2812  -18.4387   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1984  -12.2855   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8681  -13.1460   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9087  -11.6230   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0561  -13.1712   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8830  -11.7454   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059  -14.6814   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6915  -15.4251   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8289  -12.1774   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7563  -12.3863   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6407  -14.6186   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6407  -12.9696   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1330   10.0621   -3.8901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3520    8.9657   -3.8901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2491    7.9154   -3.8901 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9072    6.5419   -3.8901 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6917    8.2414   -3.8901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9282   10.8092   -3.8901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4458   -0.7632   -5.0790 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2500    0.0825   -5.4964 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3388    1.6022   -5.4502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1429    2.4480   -5.8676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2317    3.9677   -5.8213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5163    4.6417   -5.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7122    3.7959   -4.9403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6234    2.2762   -4.9865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5344    5.7967   -5.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4168    6.7434   -5.7289 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2275  -10.4463   -3.4109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5666   -9.3809   -3.4109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5869   -8.2148   -3.4109 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3931   -6.9227   -3.4109 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9783   -8.8094   -3.4109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3570   -2.2829   -4.9709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0748   -2.9909   -5.3883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9947   -4.5111   -5.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1968   -5.3233   -4.8785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4790   -4.6152   -4.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5591   -3.0951   -4.5073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0867   -6.4731   -4.8322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8711   -7.2902   -5.2497 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9356  -10.9389    5.8676 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1330   10.1918   -2.9579 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3520    9.0953   -2.9579 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2491    8.0450   -2.9579 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9072    6.6715   -2.9579 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6917    8.3710   -2.9579 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9282   10.9389   -2.9579 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4458   -0.6336   -4.1468 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2500    0.2122   -4.5642 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3388    1.7319   -4.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1429    2.5776   -4.9354 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2317    4.0973   -4.8892 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5163    4.7713   -4.4255 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7122    3.9256   -4.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6234    2.4059   -4.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5344    5.9263   -4.3793 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4168    6.8730   -4.7967 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2275  -10.3167   -2.4787 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5666   -9.2513   -2.4787 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5869   -8.0852   -2.4787 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3931   -6.7931   -2.4787 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9783   -8.6798   -2.4787 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3570   -2.1533   -4.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0748   -2.8613   -4.4562 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9947   -4.3815   -4.4099 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1968   -5.1936   -3.9463 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4790   -4.4856   -3.5289 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5591   -2.9654   -3.5751 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0867   -6.3435   -3.9001 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8711   -7.1606   -4.3175 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3538   10.8488   -5.2877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1153    9.5299   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3538    8.2109   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1153    6.8920   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7489   10.6904   -5.2877 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5104    9.3715   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7489    8.0525   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5104    6.7336   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3464  -10.8488   -5.2877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1079   -9.5299   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3464   -8.2109   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1079   -6.8920   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7563  -10.6904   -5.2877 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5178   -9.3715   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7563   -8.0525   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5178   -6.7336   -5.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
 13 38  1  0
  3 23  1  0
  4 23  1  0
  5 23  1  0
  6 10  1  0
  7 10  1  0
 14 15  2  0
  8 14  1  0
  9 10  1  0
 10 40  1  0
  8 18  2  0
125 34  1  0
 25 19  2  0
 19 20  1  0
 20 21  2  0
 21 34  1  0
 17 18  1  0
 16 17  2  0
 15 16  1  0
 26 13  1  0
 12 13  2  0
 11 12  1  0
 16 22  1  0
 11 23  1  0
 24 19  1  0
 35 25  1  0
153 42  1  0
149 26  1  0
 37 27  1  0
 27 40  2  0
 37 42  2  0
 22 28  1  0
 24 29  1  0
 22 30  1  0
 24 31  1  0
 22 32  1  0
 24 33  1  0
 35 34  2  0
 21  1  1  0
 37 36  1  0
 35 36  1  0
  8 95  1  0
 41 18  1  0
 14 38  1  0
 39  2  1  0
 11 39  2  0
 43 40  1  0
 26  2  2  0
 41 44  1  0
 44 42  1  0
 43 44  2  0
 46 45  1  0
 57 83  1  0
 47 67  1  0
 48 67  1  0
 49 67  1  0
 50 54  1  0
 51 54  1  0
 58 59  2  0
 52 58  1  0
 53 54  1  0
 54 85  1  0
 52 62  2  0
119 79  1  0
 69 63  2  0
 63 64  1  0
 64 65  2  0
 65 79  1  0
 61 62  1  0
 60 61  2  0
 59 60  1  0
 70 57  1  0
 56 57  2  0
 55 56  1  0
 60 66  1  0
 55 67  1  0
 68 63  1  0
 80 69  1  0
161 87  1  0
157 70  1  0
 82 71  1  0
 71 85  2  0
 82 87  2  0
 66 73  1  0
 68 74  1  0
 66 75  1  0
 68 76  1  0
 66 77  1  0
 68 78  1  0
 80 79  2  0
 65 45  1  0
 82 81  1  0
 80 81  1  0
 52 72  1  0
 86 62  1  0
 58 83  1  0
 84 46  1  0
 55 84  2  0
 88 85  1  0
 70 46  2  0
 86 89  1  0
 89 87  1  0
 88 89  2  0
 95 90  1  0
 90 91  1  0
 91 92  1  0
 92 93  2  0
 93105  1  0
105 94  1  0
 94 91  2  0
111 96  1  0
 96 97  2  0
 97 98  1  0
 98 99  2  0
 99100  1  0
100101  2  0
101102  1  0
102103  2  0
103 98  1  0
101104  1  0
104105  1  0
106107  1  0
107108  1  0
108109  2  0
109118  1  0
118110  1  0
110107  2  0
111112  2  0
112113  1  0
113114  2  0
114115  1  0
115116  2  0
116111  1  0
114117  1  0
117118  1  0
125120  1  0
120121  1  0
121122  1  0
122123  2  0
123135  1  0
135124  1  0
124121  2  0
141126  1  0
126127  2  0
127128  1  0
128129  2  0
129130  1  0
130131  2  0
131132  1  0
132133  2  0
133128  1  0
131134  1  0
134135  1  0
136137  1  0
137138  1  0
138139  2  0
139148  1  0
148140  1  0
140137  2  0
141142  2  0
142143  1  0
143144  2  0
144145  1  0
145146  2  0
146141  1  0
144147  1  0
147148  1  0
119136  1  0
 72106  1  0
149150  1  0
150151  1  0
151152  1  0
153154  1  0
154155  1  0
155156  1  0
157158  1  0
158159  1  0
159160  1  0
161162  1  0
162163  1  0
163164  1  0
M  END
>  <MOL_ID>
molbank-2023-M1748-s003

>  <DOI>
10.3390/M1748

$$$$

File : molbank-2023-M1748-s003-mod.mol

164182  0  0  0  0  0  0  0  0999 V2000
   -7.1475    3.0441    5.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9961    4.0032    5.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5844    6.3846    8.9275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0345    7.8494    7.6258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4871    7.8923    7.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7509   10.3899   -0.6730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4617    9.4589    0.8919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9044    5.7808    1.8943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2925   10.3217    1.7821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9628    9.5929    0.6157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1302    5.9099    6.5364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9446    5.8003    5.8362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7802    4.8001    4.8883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5443    5.9553    3.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3508    7.2013    3.7479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6195    8.3225    2.9714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1304    8.1373    1.7010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3231    6.8688    1.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7577    5.5393    4.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9583    4.7097    4.8176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1187    3.7968    4.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3557    9.7073    3.5050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3084    7.0049    7.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7426    6.4870    4.6863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6209    5.4648    2.6739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8061    3.8931    4.6636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1496    7.1000    0.5848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6622   10.5032    3.5260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9959    7.4641    5.5966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7959    9.6084    4.9255 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4766    7.2671    3.5938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3413   10.4159    2.6052 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7551    5.6919    5.5131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0990    3.5938    2.8606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7695    4.5428    2.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5108    4.6329    0.6144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5976    5.8369    0.4545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4603    4.7482    4.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1551    5.0127    6.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3555    8.2222    0.4643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9500    6.7596   -0.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2439    5.7037    0.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0052    8.0895    0.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4451    6.8287    0.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9485  -18.5999   -5.4133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4537  -18.8067   -5.6207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8519  -22.1043   -5.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6521  -22.7296   -6.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4986  -21.8883   -7.5695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9719  -18.2986  -14.4202 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4377  -18.3700  -13.7633 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4858  -15.6256   -8.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1848  -19.9691  -12.7372 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0015  -18.5455  -13.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3450  -20.3515   -6.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2355  -19.2938   -6.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7925  -17.9950   -5.8630 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0803  -16.6712   -7.4082 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8807  -17.5949   -8.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0451  -17.5782   -9.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3164  -16.6435  -10.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5245  -15.7305   -9.4695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0142  -20.2516   -8.6240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6512  -20.0730   -7.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5218  -18.7926   -6.8119 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9818  -18.5344  -10.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8350  -21.7630   -6.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2412  -21.6345   -9.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1687  -19.1374   -9.4273 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4463  -17.7516   -5.6477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5100  -17.5301  -11.5512 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8430  -14.6294   -7.4429 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5417  -19.9725   -9.8146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2718  -21.8861  -10.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9510  -18.2773  -11.6038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0022  -22.6703   -8.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4037  -18.3244   -9.5716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6803  -21.7511   -9.6842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8112  -17.6996   -7.5796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0185  -17.8512   -8.9225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1328  -16.6818   -9.8741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7612  -16.6261  -10.5305 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8048  -16.8664   -5.9224 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0027  -20.1045   -5.7919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2710  -17.5589  -12.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6047  -14.8528  -10.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7714  -15.7451  -10.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7210  -16.6880  -11.7538 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4779  -15.7818  -10.7336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8398    4.5863    0.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8918    3.4189    0.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4513    3.4895    0.0773 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9248    2.2906    0.0055 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2042    2.1108    0.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7572    4.5604    1.2695 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3216   -4.9448   -3.3935 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8404   -3.7955   -3.7064 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5123   -2.7969   -2.8336 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0086   -1.5720   -3.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5580   -0.6265   -2.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5715   -0.8904   -1.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1650   -2.0771   -0.5771 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6375   -3.0175   -1.4560 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0174    1.4297    0.0099 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5711  -13.9534   -6.4161 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0007  -12.5520   -6.7553 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2440  -12.1543   -7.0760 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2340  -10.8793   -7.2564 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2295  -11.4466   -6.7730 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4659   -5.9407   -4.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1133   -5.7117   -5.6606 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1768   -6.7439   -6.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6042   -8.0194   -6.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0205   -8.2300   -4.8795 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9546   -7.2019   -3.9571 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5683   -9.0599   -7.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0529  -10.4063   -7.0969 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0083  -16.4729   -6.9671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6235    1.2656    2.8077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4213    0.3715    1.8964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6995   -0.0059    2.0720 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0247   -0.8050    1.1154 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9950   -0.2280    0.7674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3987    2.5823    2.3024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0904   -7.7998   -2.6785 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8813   -7.2356   -1.5284 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1784   -5.9085   -1.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7010   -5.1489   -2.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9450   -3.8113   -2.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6912   -3.1961   -0.9731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2148   -3.9566    0.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9579   -5.3019   -0.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9588   -1.7399   -0.9036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0447   -0.9673    0.3054 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3112  -16.4552   -6.3696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7964  -15.1651   -5.7966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7266  -13.9489   -6.3718 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2719  -13.0861   -5.5841 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3982  -14.9842   -4.6003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7323   -9.1182   -2.8835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9551   -9.7508   -4.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5419  -11.0573   -4.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9041  -11.7417   -3.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7062  -11.1070   -2.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1165   -9.8136   -1.8441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3961  -13.1309   -3.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7006  -13.6486   -4.5229 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6417    2.8900    3.7605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1006    1.6605    4.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9900    0.6598    3.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4106   -0.6566    3.6178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6978    4.4687    0.0289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6813    3.9286   -1.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0335    2.5427   -1.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0159    1.9645   -2.6875 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0091  -16.4781   -5.4592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0176  -15.9936   -4.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5340  -14.5535   -4.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5625  -14.0347   -2.6632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0262  -14.8394   -9.1494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5443  -13.5709   -9.5551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7660  -12.6926   -8.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3207  -11.3344   -8.7564 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
 13 38  1  0
  3 23  1  0
  4 23  1  0
  5 23  1  0
  6 10  1  0
  7 10  1  0
 14 15  2  0
  8 14  1  0
  9 10  1  0
 10 40  1  0
  8 18  2  0
125 34  1  0
 25 19  2  0
 19 20  1  0
 20 21  2  0
 21 34  1  0
 17 18  1  0
 16 17  2  0
 15 16  1  0
 26 13  1  0
 12 13  2  0
 11 12  1  0
 16 22  1  0
 11 23  1  0
 24 19  1  0
 35 25  1  0
153 42  1  0
149 26  1  0
 37 27  1  0
 27 40  2  0
 37 42  2  0
 22 28  1  0
 24 29  1  0
 22 30  1  0
 24 31  1  0
 22 32  1  0
 24 33  1  0
 35 34  2  0
 21  1  1  0
 37 36  1  0
 35 36  1  0
  8 95  1  0
 41 18  1  0
 14 38  1  0
 39  2  1  0
 11 39  2  0
 43 40  1  0
 26  2  2  0
 41 44  1  0
 44 42  1  0
 43 44  2  0
 46 45  1  0
 57 83  1  0
 47 67  1  0
 48 67  1  0
 49 67  1  0
 50 54  1  0
 51 54  1  0
 58 59  2  0
 52 58  1  0
 53 54  1  0
 54 85  1  0
 52 62  2  0
119 79  1  0
 69 63  2  0
 63 64  1  0
 64 65  2  0
 65 79  1  0
 61 62  1  0
 60 61  2  0
 59 60  1  0
 70 57  1  0
 56 57  2  0
 55 56  1  0
 60 66  1  0
 55 67  1  0
 68 63  1  0
 80 69  1  0
161 87  1  0
157 70  1  0
 82 71  1  0
 71 85  2  0
 82 87  2  0
 66 73  1  0
 68 74  1  0
 66 75  1  0
 68 76  1  0
 66 77  1  0
 68 78  1  0
 80 79  2  0
 65 45  1  0
 82 81  1  0
 80 81  1  0
 52 72  1  0
 86 62  1  0
 58 83  1  0
 84 46  1  0
 55 84  2  0
 88 85  1  0
 70 46  2  0
 86 89  1  0
 89 87  1  0
 88 89  2  0
 95 90  1  0
 90 91  1  0
 91 92  1  0
 92 93  2  0
 93105  1  0
105 94  1  0
 94 91  2  0
111 96  1  0
 96 97  2  0
 97 98  1  0
 98 99  2  0
 99100  1  0
100101  2  0
101102  1  0
102103  2  0
103 98  1  0
101104  1  0
104105  1  0
106107  1  0
107108  1  0
108109  2  0
109118  1  0
118110  1  0
110107  2  0
111112  2  0
112113  1  0
113114  2  0
114115  1  0
115116  2  0
116111  1  0
114117  1  0
117118  1  0
125120  1  0
120121  1  0
121122  1  0
122123  2  0
123135  1  0
135124  1  0
124121  2  0
141126  1  0
126127  2  0
127128  1  0
128129  2  0
129130  1  0
130131  2  0
131132  1  0
132133  2  0
133128  1  0
131134  1  0
134135  1  0
136137  1  0
137138  1  0
138139  2  0
139148  1  0
148140  1  0
140137  2  0
141142  2  0
142143  1  0
143144  2  0
144145  1  0
145146  2  0
146141  1  0
144147  1  0
147148  1  0
119136  1  0
 72106  1  0
149150  1  0
150151  1  0
151152  1  0
153154  1  0
154155  1  0
155156  1  0
157158  1  0
158159  1  0
159160  1  0
161162  1  0
162163  1  0
163164  1  0
M  END
>  <MOL_ID>
molbank-2023-M1748-s003-mod

>  <DOI>
10.3390/M1748

$$$$

File : molbank-2023-M1748-s002.mol

 22 23  0  0  0  0  0  0  0  0999 V2000
   -2.5006    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296    1.0312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296    0.2091    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.9296   -0.6131    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    3.9296   -1.0312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -0.2091    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.9296    0.6131    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
 18 19  2  0
 17 18  2  0
 15 17  1  0
 21 22  2  0
 20 21  2  0
 16 20  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  1 15  1  0
 12 16  1  0
M  CHG  4  18   1  19  -1  21   1  22  -1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  17  18  19
M  SBL   1  1   3
M  SMT   1 ^N3
M  SBV   1   3    0.7145    0.4125
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  3  20  21  22
M  SBL   2  1   6
M  SMT   2 N3
M  SBV   2   6   -0.7145   -0.4125
M  END
>  <MOL_ID>
molbank-2023-M1748-s002

>  <DOI>
10.3390/M1748

$$$$

File : molbank-2023-M1748-s002-mod.mol

 22 23  0  0  0  0  0  0  0  0999 V2000
   -3.7196    3.4098    0.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5328    4.1213    0.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3253    3.4549    0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3025    2.0577    0.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5050    1.3461    0.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7048    2.0261    0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0161    1.3382    0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2884   -0.7236   -0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3112   -2.1207   -0.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5186   -2.7871   -0.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054   -2.0756   -0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6906   -0.6919   -0.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4908   -0.0118   -0.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0348    4.1455    0.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0206   -2.8113   -0.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4670    4.3914   -1.3311 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4441    3.9732   -1.6967 N   0  3  0  0  0  0  0  0  0  0  0  0
   -7.4212    3.5549   -2.0624 N   0  5  0  0  0  0  0  0  0  0  0  0
    5.4330   -3.0423   -1.4491 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4048   -2.6200   -1.8242 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.3766   -2.1978   -2.1992 N   0  5  0  0  0  0  0  0  0  0  0  0
 18 19  2  0
 17 18  2  0
 15 17  1  0
 21 22  2  0
 20 21  2  0
 16 20  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  1 15  1  0
 12 16  1  0
M  CHG  4  18   1  19  -1  21   1  22  -1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  17  18  19
M  SBL   1  1   3
M  SMT   1 ^N3
M  SBV   1   3    0.7145    0.4125
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  3  20  21  22
M  SBL   2  1   6
M  SMT   2 N3
M  SBV   2   6   -0.7145   -0.4125
M  END
>  <MOL_ID>
molbank-2023-M1748-s002-mod

>  <DOI>
10.3390/M1748

$$$$

File : molbank-2023-M1747-s005.mol

 27 30  0  0  0  0  0  0  0  0999 V2000
   17.6373   -7.9096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6373   -8.9784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5629   -9.5128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4885   -8.9784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4885   -7.9096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5629   -7.3752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4141   -7.3752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3397   -7.9096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3397   -8.9784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4141   -9.5128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4141  -10.5816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2653   -9.5128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2653  -10.5816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3397  -11.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3397  -12.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2653  -12.7192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1910  -12.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1910  -11.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1166  -10.5816    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.0422  -11.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0422  -12.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1166  -12.7192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9678  -10.5816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8934  -11.1160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.9678   -9.5128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2653   -7.3752    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   20.4141   -6.3064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  7  5  1  0
  8  7  1  0
  9  8  2  0
 10  9  1  0
  4 10  1  0
 10 11  2  0
  9 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 19 18  1  0
 20 19  2  0
 21 20  1  0
 22 21  2  0
 17 22  1  0
 20 23  1  0
 23 24  1  0
 23 25  2  0
  8 26  1  0
  7 27  2  0
M  END
>  <MOL_ID>
molbank-2023-M1747-s005

>  <DOI>
10.3390/M1747

$$$$

File : molbank-2023-M1747-s005-mod.mol

 27 30  0  0  0  0  0  0  0  0999 V2000
    0.7728   -9.1242    0.6662 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1804   -8.5178    1.7624 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1358   -7.2051    1.9023 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6459   -6.4085    0.8742 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2008   -7.0210   -0.3122 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2686   -8.4045   -0.4106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3240   -6.1860   -1.4157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3809   -4.7285   -1.2611 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0502   -4.1338   -0.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5812   -4.9384    0.9978 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9613   -4.3929    2.0142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0095   -2.7866   -0.0139 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1592   -2.1000    0.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3576   -2.7546   -0.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5642   -2.0622   -0.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5931   -0.7191    0.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3940   -0.0132    0.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1556   -0.7051    0.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0146   -0.0434    0.4522 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0026    1.2587    0.6742 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1934    2.0020    0.7405 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3937    1.3752    0.5739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2899    1.9490    0.8503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3133    3.0133    1.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3252    1.3215    0.7907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0039   -3.7538   -2.5555 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7106   -6.7063   -2.4442 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  7  5  1  0
  8  7  1  0
  9  8  2  0
 10  9  1  0
  4 10  1  0
 10 11  2  0
  9 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 19 18  1  0
 20 19  2  0
 21 20  1  0
 22 21  2  0
 17 22  1  0
 20 23  1  0
 23 24  1  0
 23 25  2  0
  8 26  1  0
  7 27  2  0
M  END
>  <MOL_ID>
molbank-2023-M1747-s005-mod

>  <DOI>
10.3390/M1747

$$$$

File : molbank-2023-M1747-s004.mol

 25 28  0  0  0  0  0  0  0  0999 V2000
   17.4567   -7.4103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4567   -8.5998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4869   -9.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5171   -8.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5171   -7.4103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4869   -6.8155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5473   -6.8155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5776   -7.4103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5776   -8.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5473   -9.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5473  -10.3842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6078   -9.1946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6078  -10.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5776  -10.9790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5776  -12.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6078  -12.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6380  -12.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6380  -10.9790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6682  -10.3842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.6984  -10.9790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6984  -12.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6682  -12.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7286  -10.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6078   -6.8155    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   20.5473   -5.6259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  7  5  1  0
  8  7  1  0
  9  8  2  0
 10  9  1  0
  4 10  1  0
 10 11  2  0
  9 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 19 18  1  0
 20 19  2  0
 21 20  1  0
 22 21  2  0
 17 22  1  0
 20 23  1  0
  8 24  1  0
  7 25  2  0
M  END
>  <MOL_ID>
molbank-2023-M1747-s004

>  <DOI>
10.3390/M1747

$$$$

File : molbank-2023-M1747-s004-mod.mol

 25 28  0  0  0  0  0  0  0  0999 V2000
    1.8091    3.9269    2.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2670    3.0870    3.1292 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2831    1.7802    2.9373 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8170    1.2430    1.7433 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3201    2.1095    0.7517 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3194    3.4750    1.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8143    1.5516   -0.5223 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8357    0.1016   -0.7406 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3121   -0.7361    0.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8255   -0.2125    1.4941 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2503   -0.9750    2.3387 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3195   -2.0695   -0.0217 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5215   -2.6890   -0.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6840   -1.9517   -0.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9233   -2.5741   -0.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0191   -3.9275   -0.3844 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8556   -4.7142   -0.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5888   -4.0945   -0.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4800   -4.8392   -0.2581 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5356   -6.1443   -0.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7488   -6.8179   -0.4925 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9202   -6.1157   -0.5015 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2537   -6.9367   -0.3605 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2408   -0.5480   -2.2365 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3832    2.2924   -1.3846 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  7  5  1  0
  8  7  1  0
  9  8  2  0
 10  9  1  0
  4 10  1  0
 10 11  2  0
  9 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 19 18  1  0
 20 19  2  0
 21 20  1  0
 22 21  2  0
 17 22  1  0
 20 23  1  0
  8 24  1  0
  7 25  2  0
M  END
>  <MOL_ID>
molbank-2023-M1747-s004-mod

>  <DOI>
10.3390/M1747

$$$$

File : molbank-2023-M1747-s003.mol

 27 30  0  0  0  0  0  0  0  0999 V2000
   16.1606  -10.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1606  -11.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1783  -12.0314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1961  -11.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1961  -10.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1783   -9.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2139   -9.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2316  -10.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2316  -11.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2139  -12.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2139  -13.2066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2494  -12.0314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2494  -13.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2316  -13.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2316  -14.9695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2494  -15.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2672  -14.9695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2672  -13.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2849  -13.2066    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.3027  -13.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3027  -14.9695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2849  -15.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3205  -13.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3382  -13.7942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3205  -12.0314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2494   -9.6810    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   19.2139   -8.5058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  7  5  1  0
  8  7  1  0
  9  8  2  0
 10  9  1  0
  4 10  1  0
 10 11  2  0
  9 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 19 18  1  0
 20 19  2  0
 21 20  1  0
 22 21  2  0
 17 22  1  0
 20 23  1  0
 23 24  1  0
 23 25  2  0
  8 26  1  0
  7 27  2  0
M  END
>  <MOL_ID>
molbank-2023-M1747-s003

>  <DOI>
10.3390/M1747

$$$$

File : molbank-2023-M1747-s003-mod.mol

 27 30  0  0  0  0  0  0  0  0999 V2000
    0.7636   -9.1370    0.6441 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1836   -8.4681    1.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1168   -7.1546    1.8675 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6461   -6.4162    0.8748 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2011   -7.0237   -0.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2610   -8.4106   -0.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3228   -6.1877   -1.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3806   -4.7292   -1.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0501   -4.1341   -0.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5805   -4.9385    0.9962 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9598   -4.3925    2.0120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0095   -2.7866   -0.0139 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1592   -2.0999    0.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3576   -2.7545   -0.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5642   -2.0621   -0.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5932   -0.7192    0.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3940   -0.0132    0.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1556   -0.7051    0.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0146   -0.0434    0.4523 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0027    1.2587    0.6742 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1934    2.0020    0.7405 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3937    1.3753    0.5739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2899    1.9490    0.8504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2123    1.3899    0.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3161    3.1435    1.0546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0039   -3.7563   -2.5561 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7101   -6.7088   -2.4400 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  7  5  1  0
  8  7  1  0
  9  8  2  0
 10  9  1  0
  4 10  1  0
 10 11  2  0
  9 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 19 18  1  0
 20 19  2  0
 21 20  1  0
 22 21  2  0
 17 22  1  0
 20 23  1  0
 23 24  1  0
 23 25  2  0
  8 26  1  0
  7 27  2  0
M  END
>  <MOL_ID>
molbank-2023-M1747-s003-mod

>  <DOI>
10.3390/M1747

$$$$

File : molbank-2023-M1747-s002.mol

 25 28  0  0  0  0  0  0  0  0999 V2000
   15.1587   -9.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1587  -10.5386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9676  -11.0056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7764  -10.5386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7764   -9.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9676   -9.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5853   -9.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3942   -9.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3942  -10.5386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5853  -11.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5853  -11.9396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2030  -11.0056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2030  -11.9396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3942  -12.4066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3942  -13.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2030  -13.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0119  -13.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0119  -12.4066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8208  -11.9396    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.6296  -12.4066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6296  -13.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8208  -13.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4385  -11.9396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2030   -9.1376    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   17.5853   -8.2036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  7  5  1  0
  8  7  1  0
  9  8  2  0
 10  9  1  0
  4 10  1  0
 10 11  2  0
  9 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 19 18  1  0
 20 19  2  0
 21 20  1  0
 22 21  2  0
 17 22  1  0
 20 23  1  0
  8 24  1  0
  7 25  2  0
M  END
>  <MOL_ID>
molbank-2023-M1747-s002

>  <DOI>
10.3390/M1747

$$$$

File : molbank-2023-M1747-s002-mod.mol

 25 28  0  0  0  0  0  0  0  0999 V2000
    2.9950   -0.3569   -2.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4082    0.5727   -3.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3487    1.8666   -2.9184 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8929    2.3359   -1.7676 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4564    1.4542   -0.7669 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5081    0.0814   -0.9990 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9495    1.9908    0.5152 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9058    3.4409    0.7352 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3246    4.2986   -0.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8379    3.7975   -1.5153 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2119    4.5780   -2.3666 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2742    5.6316    0.0069 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4481    6.3065    0.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6435    5.6240    0.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8546    6.3035    0.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8895    7.6601    0.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6909    8.3918    0.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4521    7.7137    0.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3101    8.4060    0.2386 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3070    9.7126    0.3466 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4897   10.4420    0.4472 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6924    9.7950    0.4349 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9897   10.4445    0.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3095    4.0621    2.2426 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5701    1.2314    1.3856 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  7  5  1  0
  8  7  1  0
  9  8  2  0
 10  9  1  0
  4 10  1  0
 10 11  2  0
  9 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 19 18  1  0
 20 19  2  0
 21 20  1  0
 22 21  2  0
 17 22  1  0
 20 23  1  0
  8 24  1  0
  7 25  2  0
M  END
>  <MOL_ID>
molbank-2023-M1747-s002-mod

>  <DOI>
10.3390/M1747

$$$$

File : molbank-2023-M1746-s002.mol

 20 22  0  0  0  0  0  0  0  0999 V2000
   -3.5608    0.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5608   -0.7120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8463   -1.1245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1318   -0.7120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1318    0.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8463    0.5255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3472   -0.9669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8623   -0.2995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3455    0.3656    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0373   -0.2995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3752   -1.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2002   -1.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6127   -0.2995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2002    0.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3752    0.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4377   -0.2995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8488    0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5608    0.0014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1368    0.8236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2599    1.1245    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 13 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  2  0
 17 20  1  0
M  END
>  <MOL_ID>
molbank-2023-M1746-s002

>  <DOI>
10.3390/M1746

$$$$

File : molbank-2023-M1746-s002-mod.mol

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.8240    8.0238    0.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4374    8.0154    0.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2557    6.8220    0.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4361    5.6214    0.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8407    5.6250    0.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5285    6.8406    0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0577    4.3237    0.0179 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1690    3.5633    0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2339    4.3252    0.0034 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1844    2.0864    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0166    1.3736    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2134   -0.6841   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4102    0.0212   -0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4001    1.3990   -0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2276   -2.0420   -0.0211 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2210   -2.6531   -1.4150 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9278   -1.7488   -2.2529 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5897   -4.0163   -1.2572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3047   -2.6513   -1.9290 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 13 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  2  0
 17 20  1  0
M  END
>  <MOL_ID>
molbank-2023-M1746-s002-mod

>  <DOI>
10.3390/M1746

$$$$

File : molbank-2023-M1744-s002.mol

 19 20  0  0  0  0  0  0  0  0999 V2000
   -0.3572    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.8250    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.3572    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.4125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  6  8  1  0
  3  9  1  0
  2 10  1  0
  8 11  1  0
  9 12  1  0
  7 13  2  0
  7 14  1  0
 10 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 10  1  0
M  CHG  2   7   1  14  -1
M  END
>  <MOL_ID>
molbank-2023-M1744-s002

>  <DOI>
10.3390/M1744

$$$$

File : molbank-2023-M1744-s002-mod.mol

 19 20  0  0  0  0  0  0  0  0999 V2000
   -0.0534    3.8503    0.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1579    3.1767    0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1767    1.7839   -0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0130    1.0762   -0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2202    1.7504    0.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2423    3.1363    0.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4907    0.9909    0.0191 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.4306    3.7958    0.0997 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3638    1.1198   -0.0702 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3592    3.8945   -0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3793    5.2235    0.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3077   -0.3077   -0.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4725   -0.2265   -0.0122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5544    1.5834    0.0519 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.1200    3.6611    1.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4866    4.3418    1.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2876    5.8436    0.9057 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4516    6.0575   -0.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1149    5.3271   -0.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  6  8  1  0
  3  9  1  0
  2 10  1  0
  8 11  1  0
  9 12  1  0
  7 13  2  0
  7 14  1  0
 10 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 10  1  0
M  CHG  2   7   1  14  -1
M  END
>  <MOL_ID>
molbank-2023-M1744-s002-mod

>  <DOI>
10.3390/M1744

$$$$

File : molbank-2023-M1745-s009.mol

 40 42  0  0  0  0  0  0  0  0999 V2000
    6.0405   -0.3340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7233   -1.0466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9475   -1.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4255   -0.5485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7129   -0.8658    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7944   -1.6416    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5574   -1.8037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0373   -0.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3618   -0.8658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6862   -0.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0107   -0.8658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3351   -0.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3427   -0.8671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0206   -0.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6985   -0.8671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3764   -0.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0543   -0.8671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7322   -0.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4101   -0.8671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2095   -0.4350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8850   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5606   -0.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2361   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9117   -0.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9117    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2361    0.7350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5606    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8850   -1.6051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5820    0.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8993    1.0096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6751    1.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1336    0.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8163   -0.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9094    0.5416    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9924    1.8037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8062    0.2154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8850    0.7350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8850    0.7350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8850    0.7350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8850    0.7350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  3  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 20 19  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 37  1  0
 27 22  1  0
 21 28  2  0
  1 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33  1  1  0
 32 34  1  0
 31 35  2  0
 29 36  2  0
 37 39  1  0
 38 39  2  0
 39 40  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  37  38  39  40
M  SBL   1  1  28
M  SMT   1 ^OAc
M  END
>  <MOL_ID>
molbank-2023-M1745-s009

>  <DOI>
10.3390/M1745

$$$$

File : molbank-2023-M1745-s009-mod.mol

 40 42  0  0  0  0  0  0  0  0999 V2000
   -9.7945   21.9461   -3.2999 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5627   21.3565   -3.8302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1832   20.1560   -3.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4873   18.8632   -3.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9460   18.1382   -2.2567 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3617   18.9482   -1.4449 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4801   20.1586   -1.8639 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0181   16.6820   -2.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6045   16.1120   -1.9805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6797   14.5913   -1.8303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2661   14.0213   -1.6980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3414   12.5005   -1.5477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9277   11.9305   -1.4154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0030   10.4098   -1.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5893    9.8397   -1.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6646    8.3190   -0.9826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2509    7.7490   -0.8503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3262    6.2282   -0.7001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0875    5.6582   -0.5678 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0160    4.2150   -0.4252 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1834    3.5545   -0.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1879    2.0875   -0.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0157    1.3785   -0.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0044    0.0072    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1953   -0.6719    0.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3927    0.0168    0.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4003    1.3960   -0.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2324    4.1676   -0.3036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7233   22.9001   -2.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8386   23.4591   -1.8490 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0529   23.0693   -2.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1441   22.0651   -3.2828 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0088   21.5246   -3.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3497   21.6580   -3.7364 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0622   23.5756   -1.8302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6354   23.2630   -1.9496 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5760    2.0738   -0.0223 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4116    2.2949    2.1710 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0106    2.5541    1.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2454    3.4165    1.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  3  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 20 19  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 37  1  0
 27 22  1  0
 21 28  2  0
  1 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33  1  1  0
 32 34  1  0
 31 35  2  0
 29 36  2  0
 37 39  1  0
 38 39  2  0
 39 40  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  37  38  39  40
M  SBL   1  1  28
M  SMT   1 ^OAc
M  END
>  <MOL_ID>
molbank-2023-M1745-s009-mod

>  <DOI>
10.3390/M1745

$$$$

File : molbank-2023-M1745-s008.mol

 37 39  0  0  0  0  0  0  0  0999 V2000
    5.0547   -0.3901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3790   -0.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7034   -0.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9903   -0.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4685   -0.1278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8586    0.5478    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6215    0.3858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7922   -0.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1165   -0.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4409   -0.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2347   -0.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9105   -0.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5862   -0.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2620   -0.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9377   -0.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6134   -0.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3799   -0.0465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0556   -0.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7313   -0.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7313    0.7336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4070    1.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0827    0.7336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0827   -0.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4070   -0.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0556   -1.2170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7304   -0.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4061   -0.3901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4061    0.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7304    0.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0547    0.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7304    1.5605    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0818    0.7802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7304   -1.5605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0556    1.1238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0556    1.1238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0556    1.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0556    1.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  3  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 34  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 18 25  2  0
  1 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30  1  1  0
 29 31  1  0
 28 32  2  0
 26 33  2  0
 34 36  1  0
 35 36  2  0
 36 37  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  34  35  36  37
M  SBL   1  1  21
M  SMT   1 ^OAc
M  END
>  <MOL_ID>
molbank-2023-M1745-s008

>  <DOI>
10.3390/M1745

$$$$

File : molbank-2023-M1745-s008-mod.mol

 37 39  0  0  0  0  0  0  0  0999 V2000
   -9.3706   17.9476   -1.7521 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4313   16.7074   -0.9746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4164   15.7296   -1.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1594   15.5337   -1.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6182   14.5676   -1.8241 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4952   14.2146   -2.6977 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5806   14.8849   -2.5327 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2647   14.0217   -1.6974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3401   12.5009   -1.5472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9264   11.9308   -1.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0019   10.4101   -1.2648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5882    9.8399   -1.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6636    8.3192   -0.9823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2500    7.7490   -0.8500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3254    6.2283   -0.6998 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0882    5.6581   -0.5676 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0166    4.2149   -0.4250 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1840    3.5543   -0.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1884    2.0873   -0.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4003    1.3959   -0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3926    0.0163    0.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1956   -0.6721    0.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0045    0.0073    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0157    1.3782   -0.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2330    4.1674   -0.3035 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1417   18.0869   -2.8458 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1063   19.2152   -3.5787 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2924   20.2304   -3.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4740   20.0984   -2.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5329   18.9575   -1.3555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6502   21.1021   -1.7029 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2609   21.2517   -3.8884 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8817   17.1804   -3.1766 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5760    2.0737   -0.0209 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4108    2.2934    2.1725 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0102    2.5533    1.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2450    3.4156    1.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  3  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 34  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 18 25  2  0
  1 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30  1  1  0
 29 31  1  0
 28 32  2  0
 26 33  2  0
 34 36  1  0
 35 36  2  0
 36 37  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  34  35  36  37
M  SBL   1  1  21
M  SMT   1 ^OAc
M  END
>  <MOL_ID>
molbank-2023-M1745-s008-mod

>  <DOI>
10.3390/M1745

$$$$

File : molbank-2023-M1745-s007.mol

 36 38  0  0  0  0  0  0  0  0999 V2000
    4.6748   -0.3340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3575   -1.0466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5817   -1.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0597   -0.5485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3471   -0.8658    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4286   -1.6416    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1917   -1.8037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6715   -0.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9960   -0.8658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3204   -0.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3550   -0.8658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0306   -0.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7085   -0.8671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3864   -0.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0643   -0.8671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8437   -0.3942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5193   -0.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1948   -0.3942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8704   -0.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5459   -0.3942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5459    0.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8704    0.7758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1948    0.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5193   -1.5643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2162    0.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5335    1.0096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3093    1.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7678    0.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4505   -0.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5436    0.5416    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6266    1.8037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4405    0.2154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5193    0.7758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5193    0.7758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5193    0.7758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5193    0.7758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  3  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 16 15  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 33  1  0
 23 18  1  0
 17 24  2  0
  1 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29  1  1  0
 28 30  1  0
 27 31  2  0
 25 32  2  0
 33 35  1  0
 34 35  2  0
 35 36  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  33  34  35  36
M  SBL   1  1  24
M  SMT   1 ^OAc
M  END
>  <MOL_ID>
molbank-2023-M1745-s007

>  <DOI>
10.3390/M1745

$$$$

File : molbank-2023-M1745-s007-mod.mol

 36 38  0  0  0  0  0  0  0  0999 V2000
   -7.1117   17.7668   -2.7454 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8799   17.1766   -3.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5011   15.9764   -2.4461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8056   14.6835   -2.7066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2649   13.9588   -1.6999 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6805   14.7690   -0.8883 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7983   15.9793   -1.3079 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3375   12.5027   -1.5554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9240   11.9323   -1.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9998   10.4117   -1.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5864    9.8412   -1.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6622    8.3206   -0.9875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2488    7.7502   -0.8545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3246    6.2295   -0.7036 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0888    5.6591   -0.5706 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0169    4.2160   -0.4273 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1840    3.5551   -0.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1880    2.0882   -0.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0159    1.3796   -0.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0051    0.0083   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1944   -0.6711    0.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3919    0.0173    0.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4001    1.3964   -0.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2331    4.1679   -0.3050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0405   18.7213   -1.7999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1558   19.2808   -1.2956 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3701   18.8912   -1.7334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4612   17.8866   -2.7292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3260   17.3455   -3.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6669   17.4797   -3.1831 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3794   19.3980   -1.2776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9526   19.0839   -1.3954 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5760    2.0738   -0.0223 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4116    2.2949    2.1710 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0106    2.5541    1.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2454    3.4165    1.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  3  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 16 15  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 33  1  0
 23 18  1  0
 17 24  2  0
  1 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29  1  1  0
 28 30  1  0
 27 31  2  0
 25 32  2  0
 33 35  1  0
 34 35  2  0
 35 36  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  33  34  35  36
M  SBL   1  1  24
M  SMT   1 ^OAc
M  END
>  <MOL_ID>
molbank-2023-M1745-s007-mod

>  <DOI>
10.3390/M1745

$$$$

File : molbank-2023-M1745-s006.mol

 34 36  0  0  0  0  0  0  0  0999 V2000
    4.0021   -0.3340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6848   -1.0466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9090   -1.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3870   -0.5485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6744   -0.8658    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7559   -1.6416    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5189   -1.8037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9988   -0.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3233   -0.8658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3522   -0.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0277   -0.8658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7033   -0.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3812   -0.8671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1710   -0.3534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8465   -0.7435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5221   -0.3534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1977   -0.7435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8732   -0.3534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8732    0.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1977    0.8166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5221    0.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8465   -1.5235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5435    0.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8608    1.0096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6366    1.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0951    0.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7778   -0.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8709    0.5416    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9539    1.8037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7678    0.2154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8465    0.8166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8465    0.8166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8465    0.8166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8465    0.8166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  3  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 31  1  0
 21 16  1  0
 15 22  2  0
  1 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27  1  1  0
 26 28  1  0
 25 29  2  0
 23 30  2  0
 31 33  1  0
 32 33  2  0
 33 34  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  31  32  33  34
M  SBL   1  1  22
M  SMT   1 ^OAc
M  END
>  <MOL_ID>
molbank-2023-M1745-s006

>  <DOI>
10.3390/M1745

$$$$

File : molbank-2023-M1745-s006-mod.mol

 34 36  0  0  0  0  0  0  0  0999 V2000
   10.9912  -12.6001    2.4114 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0718  -11.2339    2.9342 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1936  -10.3281    2.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9165   -9.9716    2.3817 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5312   -9.1533    1.3753 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5144   -9.0346    0.5532 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5228   -9.7184    0.9657 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2185   -8.5169    1.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3972   -7.0040    1.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0262   -6.3394    0.9596 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2050   -4.8265    0.8181 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8340   -4.1619    0.6780 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0127   -2.6490    0.5365 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7117   -2.0182    0.4035 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6926   -0.6777    0.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4072    0.0310    0.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2067   -0.6833    0.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0085   -0.0147    0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0112    1.3631   -0.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1685    2.0817   -0.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3827    1.4258   -0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7347   -0.0529    0.2622 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8526  -13.0012    1.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8013  -14.2504    0.9606 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8799  -15.1254    1.4116 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9655  -14.7174    2.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0423  -13.4597    2.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0333  -15.5765    2.8819 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8340  -16.2560    0.9612 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6898  -12.2239    1.0425 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5424    2.1306   -0.0200 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6351    1.8686   -2.2130 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1607    2.2745   -1.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5099    2.9423   -1.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  3  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 31  1  0
 21 16  1  0
 15 22  2  0
  1 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27  1  1  0
 26 28  1  0
 25 29  2  0
 23 30  2  0
 31 33  1  0
 32 33  2  0
 33 34  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  31  32  33  34
M  SBL   1  1  22
M  SMT   1 ^OAc
M  END
>  <MOL_ID>
molbank-2023-M1745-s006-mod

>  <DOI>
10.3390/M1745

$$$$

File : molbank-2023-M1745-s005.mol

 33 35  0  0  0  0  0  0  0  0999 V2000
    3.7136   -0.3901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0380   -0.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3623   -0.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6492   -0.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1274   -0.1278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5175    0.5478    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2804    0.3858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4511   -0.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2244   -0.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9001   -0.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5758   -0.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2516   -0.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0388   -0.0059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7145   -0.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3902   -0.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3902    0.7743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0659    1.1644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7416    0.7743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7416   -0.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0659   -0.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7145   -1.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3893   -0.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0650   -0.3901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0650    0.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3893    0.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7136    0.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3893    1.5605    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7407    0.7802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3893   -1.5605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7145    1.1644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7145    1.1644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7145    1.1644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7145    1.1644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  3  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 13 12  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 30  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 14 21  2  0
  1 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26  1  1  0
 25 27  1  0
 24 28  2  0
 22 29  2  0
 30 32  1  0
 31 32  2  0
 32 33  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  30  31  32  33
M  SBL   1  1  17
M  SMT   1 ^OAc
M  END
>  <MOL_ID>
molbank-2023-M1745-s005

>  <DOI>
10.3390/M1745

$$$$

File : molbank-2023-M1745-s005-mod.mol

 33 35  0  0  0  0  0  0  0  0999 V2000
    8.8647  -12.4919    1.1621 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7406  -11.9521    0.3932 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3768  -10.5896    0.9244 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8050   -9.3955    0.4525 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2261   -8.4527    1.2315 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5035   -9.0476    2.1151 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5675  -10.3224    1.9555 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3972   -7.0040    1.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0262   -6.3394    0.9567 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2050   -4.8264    0.8156 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8340   -4.1617    0.6759 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0127   -2.6488    0.5348 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7116   -2.0180    0.4023 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6926   -0.6774    0.2677 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4072    0.0314    0.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3827    1.4258   -0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1681    2.0819   -0.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0112    1.3636   -0.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0085   -0.0147    0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2063   -0.6831    0.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7347   -0.0526    0.2613 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6269  -13.2298    2.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6404  -13.7381    2.9869 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9184  -13.5145    2.6200 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1848  -12.7389    1.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1491  -12.2451    0.7514 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4573  -12.5012    1.0770 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.8356  -13.9750    3.2758 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4797  -13.4410    2.6049 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5424    2.1306   -0.0200 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6351    1.8686   -2.2130 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1607    2.2745   -1.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5099    2.9423   -1.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  3  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 13 12  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 30  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 14 21  2  0
  1 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26  1  1  0
 25 27  1  0
 24 28  2  0
 22 29  2  0
 30 32  1  0
 31 32  2  0
 32 33  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  30  31  32  33
M  SBL   1  1  17
M  SMT   1 ^OAc
M  END
>  <MOL_ID>
molbank-2023-M1745-s005-mod

>  <DOI>
10.3390/M1745

$$$$

File : molbank-2023-M1745-s004.mol

 32 34  0  0  0  0  0  0  0  0999 V2000
    3.2682   -0.3340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9509   -1.0466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1751   -1.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6532   -0.5485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9405   -0.8658    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0221   -1.6416    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7851   -1.8037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2650   -0.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4105   -0.8658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0860   -0.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7616   -0.8658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4371   -0.4757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1127   -0.8658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7882   -0.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4638   -0.8658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1394   -0.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1394    0.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4638    0.6943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7882    0.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1127   -1.6458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8097    0.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1270    1.0096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9028    1.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3613    0.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0440   -0.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1371    0.5416    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2200    1.8037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0339    0.2154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1127    0.6943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1127    0.6943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1127    0.6943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1127    0.6943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  3  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 29  1  0
 19 14  1  0
 13 20  2  0
  1 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25  1  1  0
 24 26  1  0
 23 27  2  0
 21 28  2  0
 29 31  1  0
 30 31  2  0
 31 32  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  29  30  31  32
M  SBL   1  1  20
M  SMT   1 ^OAc
M  END
>  <MOL_ID>
molbank-2023-M1745-s004

>  <DOI>
10.3390/M1745

$$$$

File : molbank-2023-M1745-s004-mod.mol

 32 34  0  0  0  0  0  0  0  0999 V2000
   -5.5809   -5.6551   -2.2641 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5187   -4.2825   -2.7726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5521   -3.4813   -1.9391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2445   -3.2566   -2.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7775   -2.4933   -1.1922 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7439   -2.2816   -0.3688 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8174   -2.8527   -0.7884 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4059   -1.9981   -1.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4267   -0.4763   -0.8941 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0057    0.0409   -0.7471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0151    1.5626   -0.5898 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3443    2.0534   -0.4503 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5022    3.3833   -0.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8542    3.9532   -0.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9740    3.1182   -0.1685 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2350    3.6574   -0.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3975    5.0242    0.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2988    5.8611    0.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0236    5.3369   -0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5307    4.1128   -0.2885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4803   -5.9744   -1.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5595   -7.2273   -0.8306 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7335   -8.1885   -1.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7806   -7.8673   -2.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7259   -6.6034   -2.7629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9421   -8.8136   -2.7658 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8057   -9.3224   -0.8523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2328   -5.1187   -0.8914 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9437    6.1588    0.0051 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8116    5.8856    2.1947 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3370    6.3543    1.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0643    7.1583    1.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  3  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 29  1  0
 19 14  1  0
 13 20  2  0
  1 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25  1  1  0
 24 26  1  0
 23 27  2  0
 21 28  2  0
 29 31  1  0
 30 31  2  0
 31 32  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  29  30  31  32
M  SBL   1  1  20
M  SMT   1 ^OAc
M  END
>  <MOL_ID>
molbank-2023-M1745-s004-mod

>  <DOI>
10.3390/M1745

$$$$

File : molbank-2023-M1745-s003.mol

 31 33  0  0  0  0  0  0  0  0999 V2000
    2.9821   -0.3901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3065   -0.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6308   -0.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9177   -0.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3959   -0.1278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7860    0.5478    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5489    0.3858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2803   -0.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9559   -0.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6316   -0.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3073   -0.1278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9830   -0.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6587   -0.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6587    0.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3344    1.0425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0101    0.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0101   -0.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3344   -0.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9830   -1.2982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6578   -0.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3335   -0.3901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3335    0.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6578    0.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9821    0.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6578    1.5605    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0092    0.7802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6578   -1.5605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9830    1.0425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9830    1.0425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9830    1.0425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9830    1.0425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  3  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 28  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 12 19  2  0
  1 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24  1  1  0
 23 25  1  0
 22 26  2  0
 20 27  2  0
 28 30  1  0
 29 30  2  0
 30 31  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  28  29  30  31
M  SBL   1  1  15
M  SMT   1 ^OAc
M  END
>  <MOL_ID>
molbank-2023-M1745-s003

>  <DOI>
10.3390/M1745

$$$$

File : molbank-2023-M1745-s003-mod.mol

 31 33  0  0  0  0  0  0  0  0999 V2000
   -5.3530   11.6771   -0.9119 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4142   10.4373   -0.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3995    9.4590   -0.6670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1427    9.2630   -0.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6015    8.2963   -0.9814 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4783    7.9432   -1.8551 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5636    8.6139   -1.6909 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2482    7.7501   -0.8541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3241    6.2294   -0.7032 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0894    5.6589   -0.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0173    4.2158   -0.4271 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1844    3.5549   -0.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1884    2.0880   -0.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4001    1.3963   -0.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3919    0.0168    0.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1947   -0.6713    0.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0052    0.0084   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0159    1.3792   -0.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2336    4.1677   -0.3049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1237   11.8162   -2.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0878   12.9441   -2.7393 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2736   13.9593   -2.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4557   13.8276   -1.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5151   12.6870   -0.5154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6317   14.8311   -0.8635 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2416   14.9803   -3.0496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8638   10.9098   -2.3365 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5760    2.0737   -0.0214 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4116    2.2934    2.1721 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0107    2.5533    1.1555 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2455    3.4156    1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  3  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 28  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 12 19  2  0
  1 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24  1  1  0
 23 25  1  0
 22 26  2  0
 20 27  2  0
 28 30  1  0
 29 30  2  0
 30 31  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  28  29  30  31
M  SBL   1  1  15
M  SMT   1 ^OAc
M  END
>  <MOL_ID>
molbank-2023-M1745-s003-mod

>  <DOI>
10.3390/M1745

$$$$

File : molbank-2023-M1745-s002.mol

 30 32  0  0  0  0  0  0  0  0999 V2000
    2.6433    0.2901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9678   -0.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2923    0.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5797   -0.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0578    0.5525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4478    1.2281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2107    1.0659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6176    0.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2932    0.5525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9687    0.1625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6442    0.5525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3197    0.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9952    0.5525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6708    0.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6708   -0.6174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9952   -1.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3197   -0.6174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6442    1.3326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3188   -0.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9944    0.2901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9944    1.0702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3188    1.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6433    1.0702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3188    2.2402    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6699    1.4602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3188   -0.8798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6442   -1.0074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6442   -1.0074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6442   -1.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6442   -1.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  3  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 27  1  0
 17 12  1  0
 11 18  2  0
  1 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23  1  1  0
 22 24  1  0
 21 25  2  0
 19 26  2  0
 27 29  1  0
 28 29  2  0
 29 30  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  27  28  29  30
M  SBL   1  1  18
M  SMT   1 ^OAc
M  END
>  <MOL_ID>
molbank-2023-M1745-s002

>  <DOI>
10.3390/M1745

$$$$

File : molbank-2023-M1745-s002-mod.mol

 30 32  0  0  0  0  0  0  0  0999 V2000
    8.6091   -8.2438    1.8482 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6894   -6.8776    2.3710 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8110   -5.9719    1.5469 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5338   -5.6158    1.8186 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1483   -4.7976    0.8122 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1315   -4.6785   -0.0099 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1401   -5.3622    0.4026 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8354   -4.1615    0.6781 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0138   -2.6485    0.5366 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7126   -2.0181    0.4036 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6932   -0.6775    0.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4076    0.0309    0.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2073   -0.6837    0.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0090   -0.0154    0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0111    1.3623   -0.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1684    2.0812   -0.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3828    1.4256   -0.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7351   -0.0525    0.2624 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4706   -8.6446    0.8957 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4196   -9.8938    0.3974 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4984  -10.7690    0.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5840  -10.3614    1.8516 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6605   -9.1036    2.3380 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6519  -11.2206    2.3187 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4528  -11.8997    0.3980 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3077   -7.8671    0.4794 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5424    2.1306   -0.0207 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6345    1.8670   -2.2136 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1603    2.2737   -1.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5095    2.9414   -1.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  3  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 27  1  0
 17 12  1  0
 11 18  2  0
  1 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23  1  1  0
 22 24  1  0
 21 25  2  0
 19 26  2  0
 27 29  1  0
 28 29  2  0
 29 30  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  27  28  29  30
M  SBL   1  1  18
M  SMT   1 ^OAc
M  END
>  <MOL_ID>
molbank-2023-M1745-s002-mod

>  <DOI>
10.3390/M1745

$$$$

File : molbank-2023-M1743-s005.mol

 38 44  0  0  0  0  0  0  0  0999 V2000
   27.1923  -16.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1923  -16.6583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7521  -16.9815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3120  -16.6583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3120  -16.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7521  -15.6886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8719  -15.6886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4317  -16.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4317  -16.6583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8719  -16.9815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9916  -15.6886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9916  -15.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4317  -14.7189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8719  -15.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5495  -14.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1075  -15.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5495  -14.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3120  -15.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3120  -17.3048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.7521  -16.3351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7396  -17.8482    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.1285  -18.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1403  -18.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7587  -18.8940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.1291  -18.3642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7732  -18.3525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.9689  -19.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5451  -19.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7561  -20.6023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3907  -20.7252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8145  -20.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6036  -19.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9896  -19.7793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4778  -20.3180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9117  -19.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6664  -20.9106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6261  -19.0936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6005  -17.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  7  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
  4 10  1  0
  8 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14  7  2  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
  5 18  1  1
  4 19  1  6
  3 20  1  1
 21  3  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 21  1  0
 25 26  2  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 27  1  0
 33 32  1  0
 34 33  1  0
 35 34  1  0
 28 35  1  0
 34 36  1  0
 36 30  1  0
 23 37  2  0
 22 38  2  0
M  END
>  <MOL_ID>
molbank-2023-M1743-s005

>  <DOI>
10.3390/M1743

$$$$

File : molbank-2023-M1743-s005-mod.mol

 38 44  0  0  0  0  0  0  0  0999 V2000
   -1.2740    3.6741    0.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5249    2.7007    1.6865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8903    1.2468    1.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3894    1.0519    1.3523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1702    2.0664    0.5392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7837    3.4871    0.9404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6453    1.8380    0.7973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1159    0.6090    1.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2376   -0.5919    1.4290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8051   -0.3604    0.9462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4798    0.4483    1.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3529    1.4992    1.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8741    2.7280    0.8316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5207    2.8936    0.6088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8277    1.3084    1.4911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2906    2.2719    2.5858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6012    1.5917    0.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9570    1.9006   -0.9646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7383    1.1723    2.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2057    0.7865    0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3513    0.4336    2.4759 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0726   -0.3717    3.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0795   -0.9812    4.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1167   -0.4623    3.8776 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9397    0.3716    2.8401 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8339    0.9915    2.2998 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3979   -0.7599    4.5226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3310   -0.3606    5.9981 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6691   -0.6714    6.6717 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9596   -2.1695    6.5616 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0265   -2.5689    5.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6885   -2.2580    4.4125 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5741   -3.0459    5.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5072   -2.6465    6.5795 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166   -1.1484    6.6897 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8453   -2.9574    7.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3037   -1.7706    5.1231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2700   -0.5627    3.2545 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  7  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
  4 10  1  0
  8 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14  7  2  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
  5 18  1  0
  4 19  1  0
  3 20  1  0
 21  3  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 21  1  0
 25 26  2  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 27  1  0
 33 32  1  0
 34 33  1  0
 35 34  1  0
 28 35  1  0
 34 36  1  0
 36 30  1  0
 23 37  2  0
 22 38  2  0
M  END
>  <MOL_ID>
molbank-2023-M1743-s005-mod

>  <DOI>
10.3390/M1743

$$$$

File : molbank-2023-M1743-s004.mol

 38 44  0  0  0  0  0  0  0  0999 V2000
   22.5593  -15.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5593  -16.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1191  -16.9546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6790  -16.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6790  -15.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1191  -15.6617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2388  -15.6617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7987  -15.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7987  -16.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2388  -16.9546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3586  -15.6617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3586  -15.0152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7987  -14.6920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2388  -15.0152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9165  -14.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4745  -15.0152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9165  -14.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6790  -15.3384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6790  -17.2778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1191  -16.3081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1066  -17.8213    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.4955  -18.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5073  -18.6785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1257  -18.8671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.4961  -18.3372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1402  -18.3255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3359  -19.4761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9121  -19.9643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1230  -20.5754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7577  -20.6982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1815  -20.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9706  -19.5989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9764  -20.9163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3835  -20.8029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7233  -21.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1411  -19.9678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9931  -19.0666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9675  -17.6631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  7  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
  4 10  1  0
  8 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14  7  2  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
  5 18  1  1
  4 19  1  6
  3 20  1  1
 21  3  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 21  1  0
 25 26  2  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 27  1  0
 33 31  1  0
 34 33  1  0
 35 34  1  0
 29 35  1  0
 34 36  1  0
 36 27  1  0
 23 37  2  0
 22 38  2  0
M  END
>  <MOL_ID>
molbank-2023-M1743-s004

>  <DOI>
10.3390/M1743

$$$$

File : molbank-2023-M1743-s004-mod.mol

 38 44  0  0  0  0  0  0  0  0999 V2000
    3.5094   -1.8412    1.4558 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1604   -2.1727    2.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9964   -1.6882    1.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1708   -0.2397    0.8185 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5383    0.1356    0.2800 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6330   -0.3323    1.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5875    1.6418    0.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4355    2.3810   -0.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0559    1.7827   -0.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0888    0.2552   -0.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5323    3.7629   -0.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7606    4.3887   -0.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9120    3.6402    0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8220    2.2679    0.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8477    5.8868   -0.2766 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5086    6.4791    0.9697 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6824    6.2349   -1.5108 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8037   -0.4518   -1.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0356    0.3571    1.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8083   -2.6151    0.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2147   -1.7893    2.0342 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0221   -0.7609    2.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1133   -1.3672    3.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8244   -2.6849    3.2707 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7002   -2.9186    2.5747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1871   -4.0127    2.4501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6093   -3.6943    3.9858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8147   -3.0264    4.6504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6344   -4.0806    5.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1204   -5.1428    4.4092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9150   -5.8107    3.7445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0954   -4.7565    2.9977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0432   -6.4706    4.8148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5572   -5.4084    5.8028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7626   -4.7404    6.4675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7375   -4.3542    5.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0538   -0.7946    3.7130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8933    0.4058    2.0672 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  7  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
  4 10  1  0
  8 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14  7  2  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
  5 18  1  0
  4 19  1  0
  3 20  1  0
 21  3  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 21  1  0
 25 26  2  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 27  1  0
 33 31  1  0
 34 33  1  0
 35 34  1  0
 29 35  1  0
 34 36  1  0
 36 27  1  0
 23 37  2  0
 22 38  2  0
M  END
>  <MOL_ID>
molbank-2023-M1743-s004-mod

>  <DOI>
10.3390/M1743

$$$$

File : molbank-2023-M1743-s003.mol

 18 17  0  0  0  0  0  0  0  0999 V2000
   17.1720  -15.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1720  -16.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7319  -16.9546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7319  -15.6617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7319  -16.3081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7194  -17.8213    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1083  -18.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1201  -18.6785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7384  -18.8671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9486  -19.4761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5249  -19.9643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7358  -20.5754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9694  -19.7524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4576  -20.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8915  -19.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6461  -20.8837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6059  -19.0666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5803  -17.6631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  4  1  1  0
  3  5  1  1
  6  3  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 14 13  1  0
 15 14  1  0
 11 15  1  0
 14 16  1  0
  8 17  2  0
  7 18  2  0
M  END
>  <MOL_ID>
molbank-2023-M1743-s003

>  <DOI>
10.3390/M1743

$$$$

File : molbank-2023-M1743-s003-mod.mol

 18 17  0  0  0  0  0  0  0  0999 V2000
    1.0393    1.3450   -0.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2510    1.8737    1.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8351    1.2934    2.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4552    1.9253   -1.3388 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1291    1.9172    3.6459 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6375   -0.1581    2.4560 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4602   -0.9424    3.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2587   -2.4232    3.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0813   -3.2075    3.9205 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8838   -4.6590    3.9362 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9440   -5.3085    4.8278 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7397   -4.8565    6.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6434   -7.0111    3.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1666   -7.2969    3.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8162   -6.8309    4.7460 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -8.7997    3.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3543   -2.9194    2.5571 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3646   -0.4463    3.8194 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  4  1  1  0
  3  5  1  0
  6  3  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 14 13  1  0
 15 14  1  0
 11 15  1  0
 14 16  1  0
  8 17  2  0
  7 18  2  0
M  END
>  <MOL_ID>
molbank-2023-M1743-s003-mod

>  <DOI>
10.3390/M1743

$$$$

File : molbank-2023-M1743-s002.mol

 38 44  0  0  0  0  0  0  0  0999 V2000
   12.5390  -15.9580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5390  -16.6044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0989  -16.9277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6587  -16.6044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6587  -15.9580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0989  -15.6347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2186  -15.6347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7785  -15.9580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7785  -16.6044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2186  -16.9277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3383  -15.6347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3383  -14.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7785  -14.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2186  -14.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8963  -14.6661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4542  -14.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8963  -14.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6587  -15.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6587  -17.2509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0989  -16.2812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0864  -17.7943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4753  -18.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4871  -18.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1054  -18.8402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4758  -18.3103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1199  -18.2986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3156  -19.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8919  -19.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1028  -20.5484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7375  -20.6713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1612  -20.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9503  -19.5720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9562  -20.8894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3633  -20.7759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7031  -21.0565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1209  -19.9409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9729  -19.0397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9473  -17.6361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  7  5  1  0
  8  7  1  0
  9  8  2  0
 10  9  1  0
  4 10  1  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14  7  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
  5 18  1  1
  4 19  1  6
  3 20  1  1
 21  3  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 21  1  0
 25 26  2  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 27  1  0
 33 31  1  0
 34 33  1  0
 35 34  1  0
 29 35  1  0
 34 36  1  0
 36 27  1  0
 23 37  2  0
 22 38  2  0
M  END
>  <MOL_ID>
molbank-2023-M1743-s002

>  <DOI>
10.3390/M1743

$$$$

File : molbank-2023-M1743-s002-mod.mol

 38 44  0  0  0  0  0  0  0  0999 V2000
    1.5041    1.8956    0.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1495    1.5049    1.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4296   -0.0009    1.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1660   -0.7930    1.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3992   -0.3598   -0.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1794    1.1532   -0.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9872   -1.0327   -0.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8753   -2.5174    0.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2100   -3.0638    0.6624 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4497   -2.2902    1.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0316   -3.3781   -0.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7730   -3.0384   -1.2389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3065   -1.8559   -2.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9032   -0.6659   -1.1998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0014   -3.8251   -1.6302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2269   -2.9098   -1.5914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8231   -4.3789   -3.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0752   -0.7992   -1.4497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4817   -0.6374    1.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5763   -0.3320    0.4239 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8760   -0.3236    2.7294 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0318   -0.9449    3.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0317   -1.0417    4.5461 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8719   -0.4746    4.9428 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2003   -0.0553    3.8583 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1189    0.4970    3.8940 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4204   -0.3390    6.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4681   -0.9409    7.2685 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9965   -0.7994    8.7171 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6681   -1.5372    8.8954 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6204   -0.9352    7.9568 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0920   -1.0768    6.5082 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4295    0.5461    8.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7580    1.2840    8.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8057    0.6820    9.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2295    1.1424    6.6616 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8899   -1.5296    5.2509 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8893   -1.3393    2.2876 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  7  5  1  0
  8  7  1  0
  9  8  2  0
 10  9  1  0
  4 10  1  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14  7  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
  5 18  1  0
  4 19  1  0
  3 20  1  0
 21  3  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 21  1  0
 25 26  2  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 27  1  0
 33 31  1  0
 34 33  1  0
 35 34  1  0
 29 35  1  0
 34 36  1  0
 36 27  1  0
 23 37  2  0
 22 38  2  0
M  END
>  <MOL_ID>
molbank-2023-M1743-s002-mod

>  <DOI>
10.3390/M1743

$$$$

File : molbank-2023-M1742-s002.mol

 57 60  0  0  0  0  0  0  0  0999 V2000
   -0.6218   -0.9769    1.9796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4759   -2.2802    2.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4583   -0.2543    1.6043 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.7000   -0.7875    1.6597 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8933   -2.0868    2.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7947   -2.8405    2.5171 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9709   -4.1789    2.9949 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1252   -5.3015    3.3976 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3181   -6.6385    3.8791 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2138   -7.4366    4.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4037   -8.7402    4.6684 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6996   -9.2445    4.8195 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8052   -8.4492    4.5014 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6133   -7.1462    4.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1304   -8.9729    4.6588 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2358   -9.4257    4.7960 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5460   -9.9779    4.9645 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6724   -9.2353    4.6289 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9341   -9.7951    4.8022 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0714  -11.0488    5.2919 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.7047  -11.2650    5.4666 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9863  -11.7843    5.6232 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4272  -11.6062    5.4608 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3678  -12.6204    5.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9692  -10.9594    6.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9068  -11.6197    4.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2757    1.1225    1.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0958    1.0587    0.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1772    1.7035    1.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5759    1.5766    1.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7235   -9.5633    4.9963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6556  -10.2700    5.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7529  -11.1268    5.6098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0631  -10.6903    5.4493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1119  -11.5433    5.7797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8660  -12.7882    6.2479 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.5973  -13.2247    6.4184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5179  -12.4064    6.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9933  -13.6727    6.6008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8577  -13.4170    5.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2109  -13.5171    7.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7050  -14.7095    6.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5967   -0.5028    1.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5305   -0.1668    1.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8986   -2.5012    2.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3538   -2.8480    2.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1509  -12.7855    6.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5780   -8.2258    4.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8424   -9.2524    4.5537 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8406  -11.8683    5.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4583  -14.2290    6.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5028  -12.7724    6.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2763   -9.6927    5.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1502  -11.2399    5.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7935   -7.0429    4.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8480  -10.2584    5.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4724   -6.5262    3.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1 43  1  0  0  0  0
  2  6  2  0  0  0  0
  2 46  1  0  0  0  0
  3  4  1  0  0  0  0
  3 27  1  0  0  0  0
  4  5  2  0  0  0  0
  4 44  1  0  0  0  0
  5  6  1  0  0  0  0
  5 45  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  3  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  2  0  0  0  0
 10 55  1  0  0  0  0
 11 12  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  2  0  0  0  0
 12 56  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 57  1  0  0  0  0
 15 16  3  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  2  0  0  0  0
 18 19  2  0  0  0  0
 18 48  1  0  0  0  0
 19 20  1  0  0  0  0
 19 49  1  0  0  0  0
 20 23  1  0  0  0  0
 21 22  1  0  0  0  0
 21 50  1  0  0  0  0
 22 20  2  0  0  0  0
 22 47  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 31 32  3  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 53  1  0  0  0  0
 35 36  1  0  0  0  0
 35 54  1  0  0  0  0
 36 37  2  0  0  0  0
 36 39  1  0  0  0  0
 37 38  1  0  0  0  0
 37 51  1  0  0  0  0
 38 33  2  0  0  0  0
 38 52  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
M  CHG  3   3   1  20   1  36   1
M  END
>  <MOL_ID>
molbank-2023-M1742-s002

>  <DOI>
10.3390/M1742

$$$$

File : molbank-2023-M1742-s002-mod.mol

 57 60  0  0  0  0  0  0  0  0999 V2000
   -0.0126    1.0758    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2212    1.7392    0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1266    1.7420    0.0007 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.1677    3.0611    0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0076    3.8059    0.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2262    3.1408    0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4571    3.8726    0.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4661    4.4725    0.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6970    5.2043    0.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9144    4.5220    0.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1139    5.2351    0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0960    6.6306    0.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8786    7.3129    0.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6790    6.5997    0.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8603    8.7448    0.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8453    9.9187    0.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8269   11.3505    0.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6156   12.0559    0.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6454   13.4342    0.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7919   14.0877    0.1233 N   0  3  0  0  0  0  0  0  0  0  0  0
   -7.0198   12.0866    0.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9547   13.4637    0.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7731   15.5526    0.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7767   15.9206   -0.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6542   15.9249    0.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8745   15.9021    0.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3858    0.9934   -0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6887    0.8126   -1.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1576    1.5703    0.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2480    0.0403    0.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3631    4.5350    0.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3872    3.9611    0.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6364    3.2610    0.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8528    3.9573    0.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0316    3.2423    0.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0243    1.9227    0.1268 N   0  3  0  0  0  0  0  0  0  0  0  0
  -11.9026    1.2276    0.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6775    1.8599    0.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3023    1.2064    0.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6284    1.0346   -0.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1795    0.2495    0.6415 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0497    1.8022    0.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1234    3.5640    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0489    4.8851    0.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1496    1.1874    0.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8681   14.0399    0.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6736   11.5278    0.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7175   13.9869    0.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9751   11.5827    0.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9449    0.1484    0.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7636    1.2846    0.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8664    5.0372    0.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9741    3.7695    0.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9282    3.4421    0.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0243    7.1825    0.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7369    7.1277    0.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1 43  1  0  0  0  0
  2  6  2  0  0  0  0
  2 46  1  0  0  0  0
  3  4  1  0  0  0  0
  3 27  1  0  0  0  0
  4  5  2  0  0  0  0
  4 44  1  0  0  0  0
  5  6  1  0  0  0  0
  5 45  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  3  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  2  0  0  0  0
 10 55  1  0  0  0  0
 11 12  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  2  0  0  0  0
 12 56  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 57  1  0  0  0  0
 15 16  3  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  2  0  0  0  0
 18 19  2  0  0  0  0
 18 48  1  0  0  0  0
 19 20  1  0  0  0  0
 19 49  1  0  0  0  0
 20 23  1  0  0  0  0
 21 22  1  0  0  0  0
 21 50  1  0  0  0  0
 22 20  2  0  0  0  0
 22 47  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 31 32  3  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 53  1  0  0  0  0
 35 36  1  0  0  0  0
 35 54  1  0  0  0  0
 36 37  2  0  0  0  0
 36 39  1  0  0  0  0
 37 38  1  0  0  0  0
 37 51  1  0  0  0  0
 38 33  2  0  0  0  0
 38 52  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
M  CHG  3   3   1  20   1  36   1
M  END
>  <MOL_ID>
molbank-2023-M1742-s002-mod

>  <DOI>
10.3390/M1742

$$$$

File : molbank-2023-M1741-s002.mol

 45 50  0  0  0  0  0  0  0  0999 V2000
   26.1429  -17.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1429  -17.8177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7513  -18.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3597  -17.8177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3597  -17.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7513  -16.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9681  -16.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5765  -17.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5765  -17.8177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9681  -18.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1849  -16.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1849  -16.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5765  -15.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9681  -16.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7933  -15.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4017  -16.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4017  -16.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7933  -17.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9238  -15.5913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6381  -14.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9394  -15.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3310  -14.6716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3310  -13.9691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7226  -15.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0102  -16.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6186  -16.0613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.2270  -16.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8354  -16.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2270  -17.1151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.1849  -17.4664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5765  -16.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3597  -16.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4000  -18.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1026  -18.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5345  -18.1689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8319  -18.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4807  -17.5605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4807  -18.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1294  -19.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7781  -19.9942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0756  -19.9942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7243  -20.6026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0756  -21.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7781  -21.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1294  -20.6026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  7  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
  4 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  7  1  0
 15 12  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 11 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 15  1  0
 21 22  1  6
 22 23  2  0
 22 24  1  0
 16 25  1  1
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 11 30  1  6
  8 31  1  1
  5 32  1  1
  3 33  1  1
  3 34  1  6
  2 35  1  1
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  3  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 40  1  0
M  END
>  <MOL_ID>
molbank-2023-M1741-s002

>  <DOI>
10.3390/M1741

$$$$

File : molbank-2023-M1741-s002-mod.mol

 45 50  0  0  0  0  0  0  0  0999 V2000
    0.7382   11.3759    2.3939 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3261   10.4164    1.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3779   10.3078    0.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8915   11.6603   -0.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2862   12.6142    0.8667 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0814   12.7467    1.8191 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5554   13.9914    0.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5269   13.9977   -0.9108 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1363   12.9535   -1.9567 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0073   11.5736   -1.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5368   15.3988   -1.5494 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9709   16.4198   -0.4994 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0059   16.4077    0.6875 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9716   15.0080    1.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0404   17.7969   -1.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0917   17.7629   -2.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6037   16.8239   -3.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4550   15.4187   -2.7743 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1404   19.2636   -2.6291 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2352   19.9113   -1.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5152   18.9605   -0.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3317   19.6715    0.3300 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2112   19.7432    1.6325 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2888   20.2988   -0.5588 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4664   17.3330   -1.7479 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4169   17.3418   -2.8456 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6796   16.9863   -2.5613 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7216   16.9718   -3.6499 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9808   16.6779   -1.4325 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1237   15.7369   -2.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9624   13.6907   -0.4555 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4742   12.1258    1.6841 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4937    9.3571    0.6140 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6680    9.6489   -1.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1050    9.1152    1.8464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1437    8.8369    2.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0210    9.6736    2.1761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4363    7.5565    2.8451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6761    6.5067    3.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9687    5.2262    3.8833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9627    4.2615    3.9982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2524    3.0308    4.5483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5350    2.7488    4.9856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5372    3.6964    4.8704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2621    4.9338    4.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  7  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
  4 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  7  1  0
 15 12  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 11 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 15  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 16 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 11 30  1  0
  8 31  1  0
  5 32  1  0
  3 33  1  0
  3 34  1  0
  2 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  3  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 40  1  0
M  END
>  <MOL_ID>
molbank-2023-M1741-s002-mod

>  <DOI>
10.3390/M1741

$$$$

File : molbank-2023-M1739-s004.mol

 48 55  0  0  0  0  0  0  0  0999 V2000
   18.8670  -10.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8670  -11.0603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4205  -11.3799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9740  -11.0603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9740  -10.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4205  -10.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5275  -10.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0810  -10.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0810  -11.0603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5275  -11.3799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6345  -10.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6345   -9.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0810   -9.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5275   -9.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1880   -9.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7415   -9.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7415  -10.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1880  -10.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2950   -9.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2950   -8.5038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7415   -8.1843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1880   -8.5038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4219   -7.6308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0610   -7.6308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2950   -9.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8485   -9.4625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.3765   -9.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9873   -9.6341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2208   -9.0392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9012   -8.4857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2692   -8.3905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8007   -8.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2612   -7.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2950  -10.4212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6345  -10.7407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0810   -9.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9740   -9.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1010  -11.9334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7401  -11.9334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2592  -11.2578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8835  -10.7407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2592  -10.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9992   -9.6398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3636   -9.5730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9879  -10.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2479  -10.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9839   -7.3818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9839   -7.3818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  7  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
  4 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14  7  1  0
 15 12  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 11 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 15  1  0
 21 23  1  0
 21 24  1  0
 16 25  1  1
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 26  1  0
 30 33  1  0
 33 47  1  0
 25 34  2  0
 11 35  1  6
  8 36  1  1
  5 37  1  1
  3 38  1  0
  3 39  1  0
 40  2  1  0
 41 40  1  0
 42 41  2  0
  1 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 46 41  1  0
 47 48  3  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  47  48
M  SBL   1  1  39
M  SMT   1 ^CN
M  END
>  <MOL_ID>
molbank-2023-M1739-s004

>  <DOI>
10.3390/M1739

$$$$

File : molbank-2023-M1739-s004-mod.mol

 48 55  0  0  0  0  0  0  0  0999 V2000
    0.1900    1.5527   -7.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5016    1.2323   -7.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3860    1.1539   -6.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970    1.4091   -4.7804 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1295    0.9976   -4.8437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5463    1.8438   -5.9546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5814    1.3475   -3.5397 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1376    0.9295   -2.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6124    1.3203   -2.3047 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2740    0.7605   -3.5733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5479    1.5723   -1.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0495    1.5259   -1.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6822    1.1505   -2.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0028    0.7804   -3.5327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8513    1.9858    0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3846    1.1787    1.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8920    1.4477    1.4491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0794    0.9524    0.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1639    1.6138    2.4817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6646    1.4582    2.2647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1419    2.2190    1.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3423    1.8105   -0.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6226    1.8857    0.7909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0175    3.7260    1.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5977   -0.2931    1.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2043   -1.1871    1.9368 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4605   -0.7042    3.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9467   -1.4018    4.4029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4515   -1.5520    4.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7886   -2.8527    3.7899 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8927   -2.9069    2.3803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5225   -2.5862    1.7360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9852   -3.4172    4.4282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1234   -0.6743   -0.0162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1704    3.0604   -1.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0461   -0.5967   -2.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0326   -0.4722   -5.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4610    2.2522   -6.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1016   -0.1977   -6.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8751    0.9965   -8.5744 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8028    1.1642   -9.4032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3035    1.5321   -8.5943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5579    1.7907   -9.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6668    1.6616  -10.5184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5923    1.2935  -11.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6613    1.0375  -10.7836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1483   -2.5656    4.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0459   -1.9085    3.8999 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  7  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
  4 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14  7  1  0
 15 12  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 11 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 15  1  0
 21 23  1  0
 21 24  1  0
 16 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 26  1  0
 30 33  1  0
 33 47  1  0
 25 34  2  0
 11 35  1  0
  8 36  1  0
  5 37  1  0
  3 38  1  0
  3 39  1  0
 40  2  1  0
 41 40  1  0
 42 41  2  0
  1 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 46 41  1  0
 47 48  3  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  47  48
M  SBL   1  1  39
M  SMT   1 ^CN
M  END
>  <MOL_ID>
molbank-2023-M1739-s004-mod

>  <DOI>
10.3390/M1739

$$$$

File : molbank-2023-M1739-s003.mol

 46 52  0  0  0  0  0  0  0  0999 V2000
    8.8175  -10.3374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8175  -10.9766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3710  -11.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9245  -10.9766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9245  -10.3374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3710  -10.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4780  -10.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0315  -10.3374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0315  -10.9766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4780  -11.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5850  -10.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5850   -9.3788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0315   -9.0592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4780   -9.3788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1385   -9.0592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6920   -9.3788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6920  -10.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1385  -10.3374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2455   -9.0592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2455   -8.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6920   -8.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1385   -8.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3724   -7.5470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0116   -7.5470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2455   -9.6983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7990   -9.3788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3525   -9.6983    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   14.3525  -10.3374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5850  -10.6570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0315   -9.6983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9245   -9.6983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0515  -11.8496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6906  -11.8496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2097  -11.1741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8340  -10.6570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2097  -10.1400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9497   -9.5561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3141   -9.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9385  -10.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1984  -10.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9060   -9.3788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9060   -9.3788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9060   -9.3788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9060  -10.0179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9060  -10.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9060  -10.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  7  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
  4 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14  7  1  0
 15 12  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 11 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 15  1  0
 21 23  1  0
 21 24  1  0
 16 25  1  1
 25 26  1  0
 26 27  1  0
 27 41  1  0
 27 28  2  0
 27 44  1  0
 11 29  1  6
  8 30  1  1
  5 31  1  1
  3 32  1  0
  3 33  1  0
 34  2  1  0
 35 34  1  0
 36 35  2  0
  1 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 35  1  0
 42 43  1  0
 41 43  1  0
 45 46  1  0
 44 46  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  41  42  43
M  SBL   1  1  32
M  SMT   1 ^OEt
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  3  44  45  46
M  SBL   2  1  34
M  SMT   2 ^OEt
M  END
>  <MOL_ID>
molbank-2023-M1739-s003

>  <DOI>
10.3390/M1739

$$$$

File : molbank-2023-M1739-s003-mod.mol

 46 52  0  0  0  0  0  0  0  0999 V2000
   -3.4352    8.1014   -4.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4880    7.4535   -5.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9035    6.0816   -5.5895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3084    5.5066   -4.3133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9802    5.9750   -3.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8028    7.5135   -2.9389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2678    5.3902   -1.8101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9807    3.8977   -1.8672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3758    3.4939   -3.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2704    3.9791   -4.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0348    3.5181   -0.7250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4203    4.1899    0.5658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3015    5.1400    0.6530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0381    5.7118   -0.5275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6906    3.7562    1.8247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8030    2.2370    1.9422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1615    1.6140    0.7001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9271    2.0090   -0.5624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0665    1.7637    3.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6136    2.4498    4.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5590    3.9695    4.3233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2633    4.4451    3.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2729    4.5827    5.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8953    4.4437    4.3273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2690    1.8122    2.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3482    0.3879    2.1069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7440   -0.4083    2.2055 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5262    0.1072    3.3513 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3706    4.0366   -1.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2888    3.1127   -1.6695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4758    5.6776   -3.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7738    6.2331   -6.6304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9729    5.1694   -6.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1341    8.2359   -6.2783 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5152    9.4135   -5.7011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0806    9.3829   -4.3506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3081   10.4620   -3.4910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9820   11.5389   -4.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4206   11.5684   -5.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1993   10.5195   -6.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5801   -0.1962    0.8461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1312   -0.2473   -1.5064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0924   -0.5923   -0.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4529   -1.9776    2.4172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8672   -4.3270    2.8031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4870   -2.9372    2.6451 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  7  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
  4 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14  7  1  0
 15 12  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 11 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 15  1  0
 21 23  1  0
 21 24  1  0
 16 25  1  0
 25 26  1  0
 26 27  1  0
 27 41  1  0
 27 28  2  0
 27 44  1  0
 11 29  1  0
  8 30  1  0
  5 31  1  0
  3 32  1  0
  3 33  1  0
 34  2  1  0
 35 34  1  0
 36 35  2  0
  1 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 35  1  0
 42 43  1  0
 41 43  1  0
 45 46  1  0
 44 46  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  41  42  43
M  SBL   1  1  32
M  SMT   1 ^OEt
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  3  44  45  46
M  SBL   2  1  34
M  SMT   2 ^OEt
M  END
>  <MOL_ID>
molbank-2023-M1739-s003-mod

>  <DOI>
10.3390/M1739

$$$$

File : molbank-2023-M1739-s002.mol

 45 50  0  0  0  0  0  0  0  0999 V2000
   22.1413   -8.5892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1413   -9.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7092   -9.5729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2771   -9.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2771   -8.5892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7092   -8.2613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8451   -8.2613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4130   -8.5892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4130   -9.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8451   -9.5729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9809   -8.2613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9809   -7.6056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4130   -7.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8451   -7.6056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5488   -7.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1167   -7.6056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1167   -8.2613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5488   -8.5892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6847   -7.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6847   -6.6219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1167   -6.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5488   -6.6219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7889   -5.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4446   -5.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6847   -7.9334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2526   -7.6056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.7944   -7.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4211   -7.7817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6607   -7.1712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3328   -6.6033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.6843   -6.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2036   -6.9516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7022   -6.0615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6847   -8.5892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.9809   -8.9171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4130   -7.9334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2771   -7.9334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3813  -10.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0371  -10.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4176   -5.4706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4176   -5.4706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.5734   -9.5729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5734   -9.5729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5734   -9.5729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5734   -9.5729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  7  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
  4 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14  7  1  0
 15 12  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 11 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 15  1  0
 21 23  1  0
 21 24  1  0
 16 25  1  1
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 26  1  0
 30 33  1  0
 33 40  1  0
 25 34  2  0
 11 35  1  6
  8 36  1  1
  5 37  1  1
  3 38  1  0
  3 39  1  0
  2 42  1  1
 40 41  3  0
 44 45  1  0
 43 44  2  0
 42 44  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  40  41
M  SBL   1  1  39
M  SMT   1 ^CN
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  4  42  43  44  45
M  SBL   2  1  46
M  SMT   2 ^OAc
M  END
>  <MOL_ID>
molbank-2023-M1739-s002

>  <DOI>
10.3390/M1739

$$$$

File : molbank-2023-M1739-s002-mod.mol

 45 50  0  0  0  0  0  0  0  0999 V2000
    7.9201    2.3306    0.7345 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5274    1.6316   -0.4737 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7243    1.8762   -1.7519 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2429    1.6743   -1.5435 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6435    2.3334   -0.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4666    1.9056    0.9198 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2164    1.8166   -0.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3336    1.8697   -1.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0418    1.3583   -2.6044 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4098    2.0405   -2.7715 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0591    1.0571   -1.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4863    1.3471    0.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1289    1.9906    1.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5195    2.5413    1.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0971    0.8227    0.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8480    1.2530   -0.5437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3269    0.6664   -1.8577 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0391    1.2549   -2.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2508    0.7157   -0.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7573    1.2022    1.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8022    0.8392    2.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3860    1.3308    1.9251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2925    1.5120    3.5142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7988   -0.6756    2.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8996    2.7530   -0.6501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5025    3.3333   -1.7067 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4537    4.7743   -1.8250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6882    5.3935   -1.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9083    5.0783   -1.8898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2051    3.6498   -1.9917 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5324    3.0690   -3.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1789    2.4690   -2.6963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6539    3.4165   -2.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3988    3.4399    0.2149 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4313   -0.4342   -1.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8969    3.3219   -1.6204 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6749    3.8559   -0.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2155    0.8257   -2.7797 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0640    3.2526   -2.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9261    1.9767   -1.9193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1362    0.8655   -1.8114 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8901    2.1053   -0.6698 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5939    0.4761    0.6469 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8661    1.4302   -0.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3014    1.8622   -0.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  7  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
  4 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14  7  1  0
 15 12  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 11 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 15  1  0
 21 23  1  0
 21 24  1  0
 16 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 26  1  0
 30 33  1  0
 33 40  1  0
 25 34  2  0
 11 35  1  0
  8 36  1  0
  5 37  1  0
  3 38  1  0
  3 39  1  0
  2 42  1  0
 40 41  3  0
 44 45  1  0
 43 44  2  0
 42 44  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  40  41
M  SBL   1  1  39
M  SMT   1 ^CN
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  4  42  43  44  45
M  SBL   2  1  46
M  SMT   2 ^OAc
M  END
>  <MOL_ID>
molbank-2023-M1739-s002-mod

>  <DOI>
10.3390/M1739

$$$$

File : molbank-2023-M1738-s002.mol

 26 27  0  0  0  0  0  0  0  0999 V2000
   -1.3486    1.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3486    0.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6731    0.3886    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0023    0.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0023    1.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6731    1.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6755    0.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3486    0.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0218    0.3900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6973    0.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3486    1.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6755   -0.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3486   -0.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3486   -1.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0242   -1.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6997   -1.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6997   -0.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0242   -0.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6731   -0.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3486   -0.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0242   -0.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6997   -0.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6997   -1.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0242   -1.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3486   -1.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8308    1.1401    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  2  0
  7 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  3 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
M  CHG  2   3   1  26  -1
M  END
>  <MOL_ID>
molbank-2023-M1738-s002

>  <DOI>
10.3390/M1738

$$$$

File : molbank-2023-M1738-s002-mod.mol

 26 27  0  0  0  0  0  0  0  0999 V2000
    1.2138   -1.4709    3.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1601   -1.0104    1.8572 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0046   -0.7214    1.2909 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1368   -0.8535    1.9378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1618   -1.3137    3.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0333   -1.6276    3.8695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4294   -0.5035    1.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8247    0.9061    1.6045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9505    1.4358    1.1008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2688    2.7984    1.4884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1283    1.5594    2.3448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5264   -1.4706    1.6965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7863   -1.1994    0.9154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0154   -1.8589   -0.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1713   -1.6105   -0.9939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0982   -0.7025   -0.5171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8691   -0.0430    0.6760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7156   -0.2953    1.3949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0108   -0.2353   -0.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3841   -0.2906   -0.6585 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8551   -1.4617   -1.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1345   -1.5123   -1.7431 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9430   -0.3919   -1.7004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4720    0.7792   -1.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1907    0.8314   -0.6206 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9430    7.7984    8.8695 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  2  0
  7 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  3 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
M  CHG  2   3   1  26  -1
M  END
>  <MOL_ID>
molbank-2023-M1738-s002-mod

>  <DOI>
10.3390/M1738

$$$$

File : molbank-2023-M1736-s002.mol

 31 33  0  0  0  0  0  0  0  0999 V2000
    0.1504   -0.1393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0689   -0.9150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7814   -1.2323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3034   -0.6526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9134    0.0228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0160   -0.3354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0975    0.4403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8101    0.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8916    1.5333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2606    1.9918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5480    1.6745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4665    0.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9344   -1.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6065   -1.3050    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2844   -0.9137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6065   -2.0878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0712   -2.4791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0712   -3.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0712   -1.6964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7491   -2.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4270   -1.6964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4292    0.3826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2670    1.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8467    1.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5885    1.4264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7507    0.6635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1710    0.1415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1682    1.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9100    1.7073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0060    2.7113    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0060    2.7113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  4 13  1  0
  2 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 14 19  1  0
 19 20  1  0
 20 21  1  0
  1 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 25 28  1  0
 28 30  2  0
 28 29  1  0
 30 31  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  30  31
M  SBL   1  1  31
M  SMT   1 ^NOH
M  END
>  <MOL_ID>
molbank-2023-M1736-s002

>  <DOI>
10.3390/M1736

$$$$

File : molbank-2023-M1736-s002-mod.mol

 31 33  0  0  0  0  0  0  0  0999 V2000
   -1.4105   -0.9020    0.3891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3866   -2.1583   -0.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8223   -2.5585   -0.3449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5356   -1.1847   -0.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6601   -0.3830    0.4548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6186   -0.6320   -1.7885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3173    0.7031   -1.7693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5848    1.8644   -1.6088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2257    3.0890   -1.5916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5991    3.1525   -1.7349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3317    1.9912   -1.8954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6902    0.7669   -1.9178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9274   -1.2827    0.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0852   -3.1983   -0.2577 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.9010   -2.6806   -1.3787 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9557   -3.1726    1.0964 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2388   -3.7916    1.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8540   -3.4476    2.5666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3668   -4.7104   -0.5764 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5612   -5.7495   -0.8940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1988   -7.0545   -1.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1955   -0.1504    0.7730 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8921   -0.0888   -0.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0226    0.6110    0.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0814    1.2591    1.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9937    1.1974    2.3652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1367    0.4976    2.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2961    2.0115    1.8756 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3751    2.0726    1.0094 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3507    2.6158    3.0266 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5133    3.3360    3.3936 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  4 13  1  0
  2 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 14 19  1  0
 19 20  1  0
 20 21  1  0
  1 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 25 28  1  0
 28 30  2  0
 28 29  1  0
 30 31  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  30  31
M  SBL   1  1  31
M  SMT   1 ^NOH
M  END
>  <MOL_ID>
molbank-2023-M1736-s002-mod

>  <DOI>
10.3390/M1736

$$$$

File : molbank-2023-M1735-s002.mol

 28 31  0  0  0  0  0  0  0  0999 V2000
   -2.4969    1.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4969    0.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7825    0.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0680    0.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0680    1.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7825    1.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3535    0.0516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3610    0.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3610    1.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3535    1.7016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7261   -0.0501    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7261   -0.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0116   -1.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0116   -2.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7261   -2.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4405   -2.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4405   -1.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2971   -2.5223    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4173   -2.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1540   -2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4173   -1.2848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7825   -0.7734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7825   -1.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7727   -2.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0729    1.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0729    2.5223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7849    1.2891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4969    1.7001    0.0000 K   0  0  0  0  0  0  0  0  0  0  0  0
 27 28  1  0
 25 26  2  0
 25 27  1  0
  9 25  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 14 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
  3 22  1  0
 22 23  3  0
 23 24  1  0
 24 20  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  25  26  27  28
M  SBL   1  1   4
M  SMT   1 COOK
M  SBV   1   4   -0.7120   -0.4111
M  END
>  <MOL_ID>
molbank-2023-M1735-s002

>  <DOI>
10.3390/M1735

$$$$

File : molbank-2023-M1735-s002-mod.mol

 28 31  0  0  0  0  0  0  0  0999 V2000
    2.3444   10.0796    0.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0377    9.6205    0.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7638    8.2692    0.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8292    7.3364    0.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1593    7.8269    0.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3919    9.2088    0.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6083    6.0218    0.0311 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173    5.1680    0.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9454    5.6681    0.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1748    6.9672    0.1262 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4098    3.8070   -0.0289 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1617    3.1816   -0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0469    3.8516   -0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2402    3.1406   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2178    1.7533   -0.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0142    1.0780   -0.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1693    1.7828   -0.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4778    3.8022    0.0114 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5360    5.1087    0.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5345    6.0139   -0.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7984    5.5468    1.2027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5922    7.8297   -0.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7576    7.7042   -0.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2025    7.4756   -0.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1114    4.7610   -0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9468    3.5578   -0.0194 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3560    5.2695   -0.1201 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1383    3.7268   -0.2332 K   0  0  0  0  0  0  0  0  0  0  0  0
 27 28  1  0
 25 26  2  0
 25 27  1  0
  9 25  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 14 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
  3 22  1  0
 22 23  3  0
 23 24  1  0
 24 20  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  25  26  27  28
M  SBL   1  1   4
M  SMT   1 COOK
M  SBV   1   4   -0.7120   -0.4111
M  END
>  <MOL_ID>
molbank-2023-M1735-s002-mod

>  <DOI>
10.3390/M1735

$$$$

File : molbank-2023-M1734-s002.mol

 23 26  0  0  1  0  0  0  0  0999 V2000
    0.4641   -0.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4641   -0.8657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1786   -1.2782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8931   -0.8657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8931   -0.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1786    0.3718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0071    1.1788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1866    1.2650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1490    0.5114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2983    1.9325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1188    1.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4544    1.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9694    0.4251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7216    1.5913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6076    0.3718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8437    0.8551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1786   -2.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8906   -2.5114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4666   -2.5114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6020    2.5114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2720    1.0066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4225    2.4251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6076    0.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9  1  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  9  1  0
  7 14  1  6
  5 15  1  6
 14 15  1  0
  6 16  1  1
  3 17  1  0
 17 18  1  0
 17 19  1  0
 11 20  1  0
 12 21  1  0
 20 22  1  0
 21 23  1  0
M  END
>  <MOL_ID>
molbank-2023-M1734-s002

>  <DOI>
10.3390/M1734

$$$$

File : molbank-2023-M1734-s002-mod.mol

 23 26  0  0  1  0  0  0  0  0999 V2000
    2.4454    0.1051   -4.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4984    1.0823   -3.9674 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7607    0.8891   -4.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3020   -0.3769   -4.7338 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3265   -1.1821   -5.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8715   -1.0344   -5.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4899   -2.3211   -4.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8159   -1.8735   -3.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7700   -0.4836   -3.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2588   -2.6551   -2.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6581   -1.9943   -1.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6062   -0.6075   -1.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1649    0.1759   -2.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7204   -3.0014   -4.1741 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6083   -2.6853   -5.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0575   -1.0062   -6.5066 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7248    1.9932   -3.8198 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7154    1.4906   -2.7678 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4875    2.4215   -5.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1043   -2.7212   -0.1038 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1856   -4.1439   -0.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0173    1.4248    0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9  1  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  9  1  0
  7 14  1  0
  5 15  1  0
 14 15  1  0
  6 16  1  0
  3 17  1  0
 17 18  1  0
 17 19  1  0
 11 20  1  0
 12 21  1  0
 20 22  1  0
 21 23  1  0
M  END
>  <MOL_ID>
molbank-2023-M1734-s002-mod

>  <DOI>
10.3390/M1734

$$$$

File : molbank-2023-M1733-s002.mol

 46 49  0  0  0  0  0  0  0  0999 V2000
   -6.6934    0.9330    1.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0373   -0.2672    1.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6438   -0.1933    1.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2406    1.0625    1.7848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6065    2.1368    1.7596 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5271   -1.1712    0.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9777   -1.0449    1.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9034    1.4878    2.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5392    2.6869    2.8034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1429    2.7732    3.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4418    1.6433    2.7480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4926    0.4876    2.0388 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6834    3.6342    3.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2397    3.4832    3.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9770    1.4846    2.9519 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1660    1.4589    3.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5771    1.5200    3.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0991    1.1236    0.9432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2821    1.1850    0.6999 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6912    1.1765    0.3881 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3767    0.3799    3.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7375    0.4753    3.7484 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5350    2.7884    4.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1730    2.7361    3.7979 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9536   -0.5903    3.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5854    3.6517    3.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5407    2.1833    0.8405 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9030    2.1381    0.5314 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4103    1.1251   -0.2085 N   0  3  0  0  0  0  0  0  0  0  0  0
  -12.6050    0.1346   -0.6561 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2392    0.1426   -0.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1563    3.0077    1.4379 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5930    2.9052    0.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0659   -0.6587   -1.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6123   -0.6661   -0.7403 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8549    1.0790   -0.5215 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3144    2.0483   -0.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3060    0.3021    0.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9730    0.8425   -1.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7307    1.7631    4.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2912    1.6671    4.0707 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.3879   -0.3957    3.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0317    3.7192    4.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1827    0.7683    4.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8266    2.2240    5.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2077    2.3816    3.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 18  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  1  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12  8  1  0  0  0  0
 15 16  3  0  0  0  0
 16 17  1  0  0  0  0
 17 21  2  0  0  0  0
 18 19  3  0  0  0  0
 19 20  1  0  0  0  0
 20 27  2  0  0  0  0
 21 22  1  0  0  0  0
 21 25  1  0  0  0  0
 22 42  1  0  0  0  0
 23 24  2  0  0  0  0
 23 43  1  0  0  0  0
 24 17  1  0  0  0  0
 24 26  1  0  0  0  0
 27 28  1  0  0  0  0
 27 32  1  0  0  0  0
 28 29  2  0  0  0  0
 28 33  1  0  0  0  0
 29 36  1  0  0  0  0
 30 31  2  0  0  0  0
 30 34  1  0  0  0  0
 30 29  1  0  0  0  0
 31 20  1  0  0  0  0
 31 35  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 40 44  1  0  0  0  0
 40 45  1  0  0  0  0
 40 46  1  0  0  0  0
 41 22  2  0  0  0  0
 41 23  1  0  0  0  0
 41 40  1  0  0  0  0
M  CHG  2  29   1  41   1
M  END
>  <MOL_ID>
molbank-2023-M1733-s002

>  <DOI>
10.3390/M1733

$$$$

File : molbank-2023-M1733-s002-mod.mol

 46 49  0  0  0  0  0  0  0  0999 V2000
   -1.0039    3.1560    0.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1747    1.7980    0.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0126    1.0758    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1291    1.8291    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7125    3.5373    0.0143 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1495    1.3333    0.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4946    1.2929   -0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363    2.0462   -0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7983    1.3241   -0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6277   -0.0339   -0.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9113   -0.4152   -0.0186 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7732    1.7888   -0.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6216    3.1261   -0.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6864   -0.9980   -0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5544   -1.7884   -0.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6132   -2.7525   -0.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0627    4.1201    0.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9307    4.9104    0.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9894    5.8745    0.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3366   -4.1285   -0.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3871   -5.0199   -0.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9429   -3.3112   -0.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9573   -2.3486   -0.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3165   -4.4830   -0.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2148   -1.2997   -0.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3335    5.4706    0.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3192    6.4332    0.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0135    7.7176    0.1002 N   0  3  0  0  0  0  0  0  0  0  0  0
   -4.7633    8.1419    0.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7128    7.2505    0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5912    4.4218    0.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3565    6.1328    0.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5612    9.2028    0.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6926    7.6049    0.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0966    8.7039    0.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3554    8.9429    1.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7710    9.6093   -0.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9694    8.2932   -0.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7204   -5.5819   -0.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6373   -4.5956   -0.1019 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.1850   -6.0808   -0.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9803   -3.0108   -0.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9799   -5.8220   -1.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5928   -5.1707    0.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3944   -6.4868    0.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 18  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  1  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12  8  1  0  0  0  0
 15 16  3  0  0  0  0
 16 17  1  0  0  0  0
 17 21  2  0  0  0  0
 18 19  3  0  0  0  0
 19 20  1  0  0  0  0
 20 27  2  0  0  0  0
 21 22  1  0  0  0  0
 21 25  1  0  0  0  0
 22 42  1  0  0  0  0
 23 24  2  0  0  0  0
 23 43  1  0  0  0  0
 24 17  1  0  0  0  0
 24 26  1  0  0  0  0
 27 28  1  0  0  0  0
 27 32  1  0  0  0  0
 28 29  2  0  0  0  0
 28 33  1  0  0  0  0
 29 36  1  0  0  0  0
 30 31  2  0  0  0  0
 30 34  1  0  0  0  0
 30 29  1  0  0  0  0
 31 20  1  0  0  0  0
 31 35  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 40 44  1  0  0  0  0
 40 45  1  0  0  0  0
 40 46  1  0  0  0  0
 41 22  2  0  0  0  0
 41 23  1  0  0  0  0
 41 40  1  0  0  0  0
M  CHG  2  29   1  41   1
M  END
>  <MOL_ID>
molbank-2023-M1733-s002-mod

>  <DOI>
10.3390/M1733

$$$$

File : molbank-2023-M1732-s002.mol

 23 25  0  0  0  0  0  0  0  0999 V2000
   -3.8991   -0.8816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3989   -1.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5806   -1.4325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2625   -0.6713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7627   -0.0152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5810   -0.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4447    0.7460    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6264    0.8512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3344    1.5636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2623    0.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1262    0.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3079    0.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2581   -0.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0039    0.0529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8987    0.8712    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0880    1.0241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7277   -0.3430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7467   -1.1677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4705   -1.5636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1753   -1.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1562   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324    0.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8991   -1.5307    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  7  9  2  0
  7 10  2  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 12  1  0
 14 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 20 23  1  0
M  END
>  <MOL_ID>
molbank-2023-M1732-s002

>  <DOI>
10.3390/M1732

$$$$

File : molbank-2023-M1732-s002-mod.mol

 23 25  0  0  0  0  0  0  0  0999 V2000
    6.7070    7.3468    4.4856 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9424    6.7494    4.6530 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7914    6.6028    3.5720 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4051    7.0535    2.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1698    7.6508    2.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3229    7.8022    3.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6777    8.2258    0.5650 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9631    7.0749   -0.1288 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8741    8.4547   -0.1667 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6981    9.2310    0.7869 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6420    6.8325    0.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0229    5.6609   -0.4058 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5471    5.4476    0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4180    3.9362    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6050    3.4287   -0.0074 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6224    4.4105   -0.0098 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1525    3.1763    0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1731    1.7802    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0126    1.0758    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2220    1.7504    0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2490    3.1350    0.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0701    3.8507    0.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7103    0.8568    0.0196 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  7  9  2  0
  7 10  2  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 12  1  0
 14 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 20 23  1  0
M  END
>  <MOL_ID>
molbank-2023-M1732-s002-mod

>  <DOI>
10.3390/M1732

$$$$

File : molbank-2023-M1731-s002.mol

 21 22  0  0  0  0  0  0  0  0999 V2000
   -0.1053    0.9801    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6911    0.7636    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9012   -0.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6976   -0.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9077   -1.0485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3219   -1.6299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5265   -1.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3154   -0.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2833    0.3302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0792    0.1138    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0727    1.1281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6911    0.3992    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4869    0.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0727    0.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8686    0.2511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0792    1.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4934    1.6299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6976    1.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8621   -0.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0662   -0.9796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4478   -1.3445    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  4  9  1  0
  9 10  1  0
  9 11  2  0
  1 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 14 19  1  0
 19 20  2  0
 19 21  1  0
M  END
>  <MOL_ID>
molbank-2023-M1731-s002

>  <DOI>
10.3390/M1731

$$$$

File : molbank-2023-M1731-s002-mod.mol

 21 22  0  0  0  0  0  0  0  0999 V2000
    2.0500   -1.0162   -0.0241 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7227    0.9308   -0.0195 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1826    1.7866    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1546    3.1931    0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0772    3.8584    0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2480    3.1349    0.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2164    1.7481    0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0126    1.0758    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4075    3.9574    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3657    5.6928    0.0105 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4729    3.3760   -0.0121 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0445   -1.5000   -2.0265 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6221   -2.2734   -2.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0581   -2.7851   -3.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3164   -3.3922   -3.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1110   -3.4938   -2.3653 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6753   -2.9932   -1.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4414   -2.3870   -1.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2025   -2.6778   -4.5821 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1144   -2.1461   -4.5002 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7466   -3.3113   -6.1040 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  4  9  1  0
  9 10  1  0
  9 11  2  0
  1 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 14 19  1  0
 19 20  2  0
 19 21  1  0
M  END
>  <MOL_ID>
molbank-2023-M1731-s002-mod

>  <DOI>
10.3390/M1731

$$$$

File : molbank-2023-M1730-s002.mol

 20 21  0  0  0  0  0  0  0  0999 V2000
   26.9881   -8.6155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9881   -9.1235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4281   -9.3775    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.8680   -9.1235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8680   -8.6155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4281   -8.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4281   -7.8535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.8680   -7.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3080   -7.8535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7479   -7.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7479   -7.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3080   -6.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8680   -7.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1878   -6.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6278   -7.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4270   -6.7154    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   28.3080   -8.3615    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   28.3079   -9.3775    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   26.5482   -9.3775    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   26.5482   -8.3615    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
  5 17  1  0
  4 18  1  0
  2 19  1  0
  1 20  1  0
M  END
>  <MOL_ID>
molbank-2023-M1730-s002

>  <DOI>
10.3390/M1730

$$$$

File : molbank-2023-M1730-s002-mod.mol

 20 21  0  0  0  0  0  0  0  0999 V2000
   -0.0055   -0.7116   -1.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0185   -2.0951   -1.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0383   -2.7438   -0.0130 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0411   -2.1075    1.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0232   -0.7244    1.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0163    1.3542    0.0095 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1746    2.0084    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2056    3.3956    0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4177    4.0582    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5994    3.3403   -0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5713    1.9579   -0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3619    1.2904   -0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9202    4.0658   -0.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3807    4.3041    1.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1038    5.2506    1.4060 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0257   -0.0814    2.3826 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0611   -2.8157    2.2957 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0161   -2.7909   -2.3224 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0315   -0.0560   -2.3791 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
  5 17  1  0
  4 18  1  0
  2 19  1  0
  1 20  1  0
M  END
>  <MOL_ID>
molbank-2023-M1730-s002-mod

>  <DOI>
10.3390/M1730

$$$$

File : molbank-2023-M1729-s002.mol

 19 22  0  0  0  0  0  0  0  0999 V2000
   -0.9958   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9958    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.9958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9958    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9958   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.9958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7102   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4245   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4245    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7102    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7102    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7102   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1394    0.8250    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.1394   -0.8250    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.1689   -0.0728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  1  1  0
  1  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  2  1  0
  5 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16  6  1  0
 14 17  1  0
 10 18  1  0
 19  8  1  0
 19  4  1  0
M  END
>  <MOL_ID>
molbank-2023-M1729-s002

>  <DOI>
10.3390/M1729

$$$$

File : molbank-2023-M1729-s002-mod.mol

 19 22  0  0  0  0  0  0  0  0999 V2000
    1.1757    1.7820    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1563    3.1679    0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3183    3.8749   -0.0019 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5083    3.1547    0.3411 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4711    2.8113    1.8090 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1080    1.5391    2.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7837    0.5833    1.3103 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4871    1.0377   -0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0126    1.0758    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2201    1.7497    0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2417    3.1332    0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0569    3.8424    0.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8024    3.7724    2.7457 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7704    3.4667    4.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4070    2.1976    4.5088 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0753    1.2347    3.5762 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2231    4.7846    5.3724 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8433    0.7796    0.0207 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.5281    1.9387   -0.4208 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  1  1  0
  1  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  2  1  0
  5 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16  6  1  0
 14 17  1  0
 10 18  1  0
 19  8  1  0
 19  4  1  0
M  END
>  <MOL_ID>
molbank-2023-M1729-s002-mod

>  <DOI>
10.3390/M1729

$$$$

File : molbank-2023-M1728-s002.mol

  9  8  0  0  0  0  0  0  0  0999 V2000
   -0.3574   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3569   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0713   -0.6187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3569    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  3  5  1  0
  1  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
M  END
>  <MOL_ID>
molbank-2023-M1728-s002

>  <DOI>
10.3390/M1728

$$$$

File : molbank-2023-M1728-s002-mod.mol

  9  8  0  0  0  0  0  0  0  0999 V2000
   -1.1894    1.8682    0.0178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0144    1.2109    0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1435    1.9006    0.0013 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3792    1.2094   -0.0142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3963    1.0609    0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4133    0.1711    1.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6222    1.9763    0.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4251    0.1847   -1.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  3  5  1  0
  1  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
M  END
>  <MOL_ID>
molbank-2023-M1728-s002-mod

>  <DOI>
10.3390/M1728

$$$$

File : molbank-2023-M1727-s002.mol

 31 33  0  0  0  0  0  0  0  0999 V2000
   -4.2017    0.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2017    0.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5261   -0.2359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8506    0.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8506    0.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5261    1.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1088    1.1750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6503    0.5440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1088   -0.0870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8677   -0.8288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1048   -0.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5828   -0.4113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1800   -0.5735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4211   -1.3153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1008   -1.8950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8637   -1.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8703    0.5440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4803    1.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2996    1.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6897    0.5440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4697    0.5440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8597    1.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4697    1.8950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6897    1.8950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6397    1.2195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0297    0.5440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8097    0.5440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1997    1.2195    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8097    1.8950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0297    1.8950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3876   -0.4915    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  5  1  0
  8  7  1  0
  9  8  2  0
  4  9  1  0
  9 10  1  0
 10 11  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
  8 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 25  1  0
M  CHG  2   9   1  31  -1
M  END
>  <MOL_ID>
molbank-2023-M1727-s002

>  <DOI>
10.3390/M1727

$$$$

File : molbank-2023-M1727-s002-mod.mol

 31 33  0  0  0  0  0  0  0  0999 V2000
  -11.4944   -3.4065    3.9386 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5961   -2.0316    4.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5525   -1.2154    3.7822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3427   -1.7537    3.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2488   -3.1426    3.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3276   -3.9611    3.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6489   -3.5251    2.5035 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2279   -1.8178    2.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2246   -1.1112    2.9336 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1307    0.3478    3.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5953    0.9735    1.7096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4971    2.4973    1.8065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9617    3.1230    0.4898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8636    4.6468    0.5867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3281    5.2724   -0.7300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2300    6.7962   -0.6332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9368   -1.2726    2.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9650   -2.1010    1.6466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6688   -1.5536    1.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6583   -2.4120    0.7698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4467   -1.8958    0.3688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2261   -0.5224    0.4079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2266    0.3343    0.8567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4431   -0.1733    1.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4000    1.1250    0.8459 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9009    1.3906    0.6864 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2273    1.8371   -1.0464 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4168    0.4781   -1.9435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0174    0.3381   -1.4220 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2273   11.7962    9.0952 I   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  5  1  0
  8  7  1  0
  9  8  2  0
  4  9  1  0
  9 10  1  0
 10 11  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
  8 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 25  1  0
M  CHG  2   9   1  31  -1
M  END
>  <MOL_ID>
molbank-2023-M1727-s002-mod

>  <DOI>
10.3390/M1727

$$$$

File : molbank-2023-M1726-s002.mol

 23 24  0  0  0  0  0  0  0  0999 V2000
   -0.1266   -0.0353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6435   -0.4524    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3195   -0.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9544   -0.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7246    0.0186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7246    0.8527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4224   -0.3983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9544   -1.2324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8633    0.4967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3041    1.0405    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7603    0.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8632    1.5844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7602    1.5996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6435   -1.2324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1266    0.7446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7209   -0.3892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4011   -0.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0717   -0.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7576   -0.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4224   -0.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4016   -1.2233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7157   -1.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0509   -1.1872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  1
  4  5  1  0
  5  6  1  0
  5  7  1  0
  4  8  2  0
  3  9  1  0
  9 10  1  0
 10 11  1  0
 11  3  1  0
 10 12  1  1
 10 13  1  6
  2 14  1  0
  1 15  2  0
  1 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
M  CHG  2  10   1  12  -1
M  END
>  <MOL_ID>
molbank-2023-M1726-s002

>  <DOI>
10.3390/M1726

$$$$

File : molbank-2023-M1726-s002-mod.mol

 23 24  0  0  0  0  0  0  0  0999 V2000
   -1.8899   -0.1137   -1.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2395   -0.6967   -0.0669 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2299   -2.1562    0.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3061   -2.8252   -0.9251 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8511   -2.2295   -1.2754 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0557   -1.3387   -0.9508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7998   -2.9276   -2.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -3.8996   -1.4025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0596   -2.6512    1.5074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5370   -2.6296    1.5838 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6349   -2.7825    0.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0876   -3.7712    2.3146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0675   -1.3463    2.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7777   -0.1499    0.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3913   -0.7989   -1.9626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9842    1.2279   -1.1555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6990    1.7867   -2.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7016    3.2904   -2.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6814    4.0230   -2.7670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6837    5.4024   -2.6758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7066    6.0491   -2.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7275    5.3166   -1.4315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7272    3.9375   -1.5261 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  4  8  2  0
  3  9  1  0
  9 10  1  0
 10 11  1  0
 11  3  1  0
 10 12  1  0
 10 13  1  0
  2 14  1  0
  1 15  2  0
  1 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
M  CHG  2  10   1  12  -1
M  END
>  <MOL_ID>
molbank-2023-M1726-s002-mod

>  <DOI>
10.3390/M1726

$$$$

File : molbank-2023-M1725-s002.mol

 91 95  0  0  0  0  0  0  0  0999 V2000
   11.8316    8.5172    8.4492 O      0
    8.8736    8.0525    4.7719 N      0
   10.3728    8.2443    6.6451 C      0
   10.4313    9.1838    6.5162 H      0
    8.2782    7.4781    4.3776 H      0
   15.6741    9.3049   11.1230 N      0
    9.5899    7.4817    5.8025 C      0
   16.4105    8.9216   11.5502 H      0
    8.0114    5.6988   12.5989 O      0
    8.6416    5.3621   12.1119 H      0
   10.9159    5.0677   10.1062 N      0
    9.5339    6.0813    5.9943 C      0
   11.4857   11.8708   11.1174 O      0
   10.0347    5.7256   10.9421 N      0
   10.2478    5.5330    7.0356 C      0
   10.2117    4.5916    7.1611 H      0
   11.3869   12.7973   11.2405 H      0
   11.0261    6.2905    7.9181 C      0
   11.0731    7.6421    7.6801 C      0
   11.8251    5.6462    9.0333 C      0
   12.8318    6.6242    9.5893 C      0
   12.8096    7.9615    9.2693 C      0
   13.7311    8.8608    9.7567 C      0
   13.6787    9.7774    9.5109 H      0
   14.7382    8.4245   10.6103 C      0
   14.7922    7.0581   10.9771 C      0
   13.8518    6.2051   10.4564 C      0
   13.8930    5.2859   10.6948 H      0
    8.7335    5.2148    5.0626 C      0
    9.0299    5.3664    4.1407 H      0
    7.7836    5.4403    5.1413 H      0
    8.8665    4.2723    5.2970 H      0
   15.8429    6.5499   11.9256 C      0
   16.7285    6.6603   11.5229 H      0
   15.6838    5.6002   12.1106 H      0
   15.7992    7.0569   12.7635 H      0
   12.5224    4.3643    8.6008 C      0
   13.5295    4.2380    7.6535 C      0
   13.8157    4.9854    7.1411 H      0
   14.1024    2.9907    7.4782 C      0
   14.7898    2.8836    6.8312 H      0
   13.6997    1.8958    8.2194 C      0
   14.1247    1.0554    8.0918 H      0
   12.6784    2.0180    9.1483 C      0
   12.3858    1.2687    9.6524 H      0
   12.0919    3.2731    9.3219 C      0
   11.0496    3.7114   10.2677 C      0
   10.0212    7.0061   11.0039 C      0
   10.5895    7.5050   10.4291 H      0
    9.1586    7.7090   11.9313 C      0
    8.1917    7.0386   12.6859 C      0
    7.3582    7.7257   13.5944 C      0
    6.7073    7.2483   14.0941 H      0
    7.4848    9.0613   13.7547 C      0
    6.9008    9.5134   14.3518 H      0
    8.4656    9.8013   13.0550 C      0
    8.6342   11.1843   13.2752 C      0
    8.0578   11.6322   13.8832 H      0
    9.6032   11.8904   12.6353 C      0
    9.7014   12.8225   12.7888 H      0
   10.4549   11.2227   11.7475 C      0
   10.3198    9.8882   11.4940 C      0
   10.9074    9.4653   10.8786 H      0
    9.3159    9.1292   12.1329 C      0
   15.8315   10.6380   10.5705 C      0
   15.0115   11.1673   10.7404 H      0
   15.9621   10.5792    9.5913 H      0
   17.0238   11.3312   11.2035 C      0
   17.8458   10.8596   10.9530 H      0
   16.9272   11.3226   12.1785 H      0
   17.0696   12.2577   10.8878 H      0
    8.7101    9.4973    4.6064 C      0
    8.6569    9.9268    5.4964 H      0
    7.8618    9.6795    4.1284 H      0
    9.8431   10.0866    3.8405 C      0
    9.9080    9.6498    2.9659 H      0
   10.6770    9.9504    4.3363 H      0
    9.6896   11.0464    3.7162 H      0
   10.3899    3.0478   11.0663 O      0
   10.4433   13.2451    6.5506 N      0
    9.6399   11.7828    8.4797 C      0
    8.9400   11.1794    8.1545 H      0
    9.2766   12.3519    9.1903 H      0
   10.3867   11.2559    8.8334 H      0
   10.1014   12.6011    7.4042 C      0
    4.8100    1.3707   15.1139 N      0
    5.9148    3.3366   13.8945 C      0
    5.8009    3.2162   12.9291 H      0
    6.8705    3.3600   14.1102 H      0
    5.4975    4.1796   14.1703 H      0
    5.2885    2.2353   14.5960 C      0
  1 19  1
  1 22  1
  2  5  1
  2  7  1
  2 72  1
  3  4  1
  3  7  1
  3 19  1
  6  8  1
  6 25  1
  6 65  1
  7 12  1
  9 10  1
  9 51  1
 11 14  1
 11 20  1
 11 47  1
 12 15  1
 12 29  1
 13 17  1
 13 61  1
 14 48  1
 15 16  1
 15 18  1
 18 19  1
 18 20  1
 20 21  1
 20 37  1
 21 22  1
 21 27  1
 22 23  1
 23 24  1
 23 25  1
 25 26  1
 26 27  1
 26 33  1
 27 28  1
 29 30  1
 29 31  1
 29 32  1
 33 34  1
 33 35  1
 33 36  1
 37 38  1
 37 46  1
 38 39  1
 38 40  1
 40 41  1
 40 42  1
 42 43  1
 42 44  1
 44 45  1
 44 46  1
 46 47  1
 47 79  1
 48 49  1
 48 50  1
 50 51  1
 50 64  1
 51 52  1
 52 53  1
 52 54  1
 54 55  1
 54 56  1
 56 57  1
 56 64  1
 57 58  1
 57 59  1
 59 60  1
 59 61  1
 61 62  1
 62 63  1
 62 64  1
 65 66  1
 65 67  1
 65 68  1
 68 69  1
 68 70  1
 68 71  1
 72 73  1
 72 74  1
 72 75  1
 75 76  1
 75 77  1
 75 78  1
 80 85  1
 81 82  1
 81 83  1
 81 84  1
 81 85  1
 86 91  1
 87 88  1
 87 89  1
 87 90  1
 87 91  1
M  END
>  <MOL_ID>
molbank-2023-M1725-s002

>  <DOI>
10.3390/M1725

$$$$

File : molbank-2023-M1725-s002-mod.mol

 91 95  0  0  0  0  0  0  0  0999 V2000
   -4.6870    4.5318    3.3187 O      0
   -9.2702    6.1058    3.3990 N      0
   -6.9666    5.2898    3.3469 C      0
   -6.7803    5.9028    2.4655 H      0
   -9.0399    6.4408    2.4755 H      0
   -0.1809    3.4900    1.9340 N      0
   -8.0560    5.9157    4.2093 C      0
    0.7282    3.9276    1.9219 H      0
   -4.3434   12.9252    3.8123 O      0
   -4.8249   13.5572    4.3635 H      0
   -3.3270    7.7671    5.6641 N      0
   -7.6145    7.2630    4.7759 C      0
   -0.4839   12.5671    0.6586 O      0
   -3.7665    8.8557    4.8222 N      0
   -6.2828    7.1148    5.5139 C      0
   -6.4518    6.3960    6.3285 H      0
    0.2163   13.0895    0.2441 H      0
   -5.2176    6.5502    4.5831 C      0
   -5.6636    5.1477    4.1472 C      0
   -3.8385    6.4565    5.2490 C      0
   -2.9000    5.8627    4.1961 C      0
   -3.3487    4.4537    3.8267 C      0
   -2.4639    3.8960    2.7074 C      0
   -2.6639    4.4428    1.7845 H      0
   -0.9870    3.9791    3.0652 C      0
   -0.5726    5.4113    3.3937 C      0
   -1.4309    5.9366    4.5509 C      0
   -1.1851    5.3204    5.4145 H      0
   -7.5091    8.3061    3.6681 C      0
   -6.7674    7.9855    2.9365 H      0
   -8.4772    8.4163    3.1795 H      0
   -7.2074    9.2619    4.0965 H      0
   -0.6980    6.3115    2.1708 C      0
   -1.7329    6.3174    1.8286 H      0
   -0.3965    7.3255    2.4336 H      0
   -0.0544    5.9357    1.3755 H      0
   -3.9391    5.6348    6.5287 C      0
   -2.5683    5.0573    6.8751 C      0
   -2.3147    4.2573    6.1882 H      0
   -2.5723    4.4944    8.3032 C      0
   -3.4216    3.8283    8.4310 H      0
   -2.6963    5.6854    9.2548 C      0
   -2.6372    5.3306   10.2872 H      0
   -4.0442    6.3559    9.0157 C      0
   -4.8359    5.6893    9.3785 H      0
   -4.3305    6.7053    7.5562 C      0
   -3.6466    7.9795    7.0751 C      0
   -2.6218    9.6239    4.3146 C      0
   -1.9998    9.9441    5.1505 H      0
   -3.1280   10.8521    3.5556 C      0
   -3.8706   11.7780    4.5212 C      0
   -2.9197   12.2225    5.6344 C      0
   -3.4487   12.8821    6.3223 H      0
   -1.7325   12.9693    5.0231 C      0
   -2.0932   13.8443    4.4824 H      0
   -0.9900   12.0434    4.0575 C      0
    0.1972   12.7903    3.4462 C      0
   -0.1634   13.6653    2.9055 H      0
    0.9398   11.8644    2.4807 C      0
    1.7855   12.3965    2.0451 H      0
   -0.0111   11.4199    1.3675 C      0
   -1.1983   10.6731    1.9788 C      0
   -1.8757   10.3564    1.1857 H      0
   -1.9408   11.5990    2.9443 C      0
   -0.0602    2.0264    1.9674 C      0
   -1.0523    1.5786    1.9090 H      0
    0.4213    1.7226    2.8969 H      0
    0.7820    1.5568    0.7796 C      0
    0.8715    0.4707    0.8044 H      0
    1.7741    2.0045    0.8380 H      0
    0.3005    1.8605   -0.1499 H      0
  -10.0557    4.8664    3.3287 C      0
   -9.4528    4.0795    2.8756 H      0
  -10.3501    4.5653    4.3340 H      0
  -11.3067    5.1030    2.4802 C      0
  -11.9096    5.8899    2.9333 H      0
  -11.0123    5.4041    1.4749 H      0
  -11.8895    4.1833    2.4280 H      0
   -2.4595    8.2415    7.8238 O      0
    9.5625   19.9974   17.2069 N      0
    7.3672   19.9306   16.1237 C      0
    6.7855   20.3180   15.2872 H      0
    7.4243   18.8443   16.0544 H      0
    6.8861   20.2100   17.0610 H      0
    8.7786   20.5195   16.0795 C      0
   17.3395   26.6725   24.1266 N      0
   15.1441   26.6058   23.0434 C      0
   14.5625   26.9931   22.2069 H      0
   15.2013   25.5195   22.9741 H      0
   14.6631   26.8852   23.9807 H      0
   16.5556   27.1946   22.9992 C      0
  1 19  1
  1 22  1
  2  5  1
  2  7  1
  2 72  1
  3  4  1
  3  7  1
  3 19  1
  6  8  1
  6 25  1
  6 65  1
  7 12  1
  9 10  1
  9 51  1
 11 14  1
 11 20  1
 11 47  1
 12 15  1
 12 29  1
 13 17  1
 13 61  1
 14 48  1
 15 16  1
 15 18  1
 18 19  1
 18 20  1
 20 21  1
 20 37  1
 21 22  1
 21 27  1
 22 23  1
 23 24  1
 23 25  1
 25 26  1
 26 27  1
 26 33  1
 27 28  1
 29 30  1
 29 31  1
 29 32  1
 33 34  1
 33 35  1
 33 36  1
 37 38  1
 37 46  1
 38 39  1
 38 40  1
 40 41  1
 40 42  1
 42 43  1
 42 44  1
 44 45  1
 44 46  1
 46 47  1
 47 79  1
 48 49  1
 48 50  1
 50 51  1
 50 64  1
 51 52  1
 52 53  1
 52 54  1
 54 55  1
 54 56  1
 56 57  1
 56 64  1
 57 58  1
 57 59  1
 59 60  1
 59 61  1
 61 62  1
 62 63  1
 62 64  1
 65 66  1
 65 67  1
 65 68  1
 68 69  1
 68 70  1
 68 71  1
 72 73  1
 72 74  1
 72 75  1
 75 76  1
 75 77  1
 75 78  1
 80 85  1
 81 82  1
 81 83  1
 81 84  1
 81 85  1
 86 91  1
 87 88  1
 87 89  1
 87 90  1
 87 91  1
M  END
>  <MOL_ID>
molbank-2023-M1725-s002-mod

>  <DOI>
10.3390/M1725

$$$$

File : molbank-2023-M1724-s002.mol

106127  0  0  0  0  0  0  0  0999 V2000
    5.8865    9.9696   10.7858 Cu     0
    4.0699   11.2994   11.0152 P      0
    2.8585   10.6787   12.2280 C      0
    3.3184    9.8348   13.2243 C      0
    4.2041    9.5512   13.2206 H      0
    2.4609    9.4123   14.2267 C      0
    2.7805    8.8631   14.9058 H      0
    1.1531    9.7947   14.2261 C      0
    0.5833    9.5092   14.9034 H      0
    0.6791   10.6027   13.2231 C      0
   -0.2171   10.8509   13.2168 H      0
    1.5196   11.0509   12.2227 C      0
    1.1906   11.5999   11.5479 H      0
    4.3864   13.0185   11.5390 C      0
    5.5165   13.6515   11.0541 C      0
    6.0652   13.2084   10.4479 H      0
    5.8429   14.9337   11.4574 C      0
    6.6057   15.3478   11.1232 H      0
    5.0418   15.5894   12.3476 C      0
    5.2626   16.4495   12.6239 H      0
    3.9130   14.9839   12.8353 C      0
    3.3699   15.4372   13.4390 H      0
    3.5770   13.7075   12.4371 C      0
    2.8071   13.3057   12.7697 H      0
    3.0864   11.4903    9.4774 C      0
    2.3303   10.4260    9.0243 C      0
    2.2439    9.6630    9.5490 H      0
    1.6954   10.4908    7.7828 C      0
    1.1970    9.7663    7.4802 H      0
    1.8012   11.6048    7.0143 C      0
    1.3814   11.6389    6.1852 H      0
    2.5231   12.6748    7.4575 C      0
    2.5844   13.4405    6.9333 H      0
    3.1672   12.6260    8.6885 C      0
    3.6553   13.3603    8.9841 H      0
    7.7553   10.3401    9.5252 P      0
    8.7884   11.7823    9.9512 C      0
    8.6494   12.3302   11.2140 C      0
    8.0595   11.9389   11.8171 H      0
    9.3679   13.4461   11.5987 C      0
    9.2628   13.7975   12.4533 H      0
   10.2296   14.0283   10.7218 C      0
   10.6998   14.7911   10.9708 H      0
   10.4059   13.4952    9.4763 C      0
   11.0148   13.8821    8.8894 H      0
    9.6842   12.3843    9.0841 C      0
    9.8013   12.0374    8.2292 H      0
    7.4566   10.5281    7.7349 C      0
    6.2497   11.0539    7.3277 C      0
    5.5945   11.2473    7.9587 H      0
    6.0042   11.2969    5.9857 C      0
    5.1908   11.6604    5.7190 H      0
    6.9574   11.0022    5.0578 C      0
    6.7945   11.1751    4.1587 H      0
    8.1483   10.4559    5.4361 C      0
    8.7865   10.2420    4.7944 H      0
    8.4069   10.2199    6.7742 C      0
    9.2220    9.8528    7.0305 H      0
    8.9011    8.9160    9.6158 C      0
   10.0317    8.9535   10.3818 C      0
   10.2755    9.7480   10.7991 H      0
   10.8200    7.8280   10.5464 C      0
   11.5860    7.8734   11.0719 H      0
   10.4835    6.6608    9.9473 C      0
   11.0172    5.9070   10.0560 H      0
    9.3540    6.6002    9.1822 C      0
    9.1142    5.7983    8.7767 H      0
    8.5623    7.7230    9.0049 C      0
    7.8007    7.6742    8.4734 H      0
    6.3621   11.3444   13.5883 O      0
    5.3501    8.0161   10.3092 N      0
    6.7654    8.8300   12.4677 N      0
    4.4896    7.6415    9.3593 C      0
    4.0762    8.2952    8.8430 H      0
    4.1937    6.3105    9.1189 C      0
    3.5622    6.0698    8.4800 H      0
    4.8513    5.3637    9.8426 C      0
    4.6861    4.4632    9.6790 H      0
    5.7467    5.7188   10.8014 C      0
    6.1968    5.0712   11.2943 H      0
    5.9760    7.0758   11.0305 C      0
    6.9028    7.5436   12.0683 C      0
    7.8551    6.6919   12.6005 C      0
    7.9379    5.8211   12.2847 H      0
    8.6707    7.1475   13.5953 C      0
    9.3390    6.6002   13.9400 H      0
    8.4999    8.4083   14.0798 C      0
    9.0166    8.7140   14.7899 H      0
    7.5363    9.2386   13.4952 C      0
    7.3654   10.5614   14.0402 C      0
    8.0651   11.2337   14.9642 C      0
    8.8119   10.9236   15.4236 H      0
    7.4669   12.4832   15.1094 C      0
    7.7308   13.1592   15.6910 H      0
    6.4584   12.5248   14.2678 C      0
    5.8921   13.2533   14.1517 H      0
    8.9507    3.0720   12.2182 B      0
    9.8872    3.8952   12.1734 F      0
    8.5865    2.8260   11.0368 F      0
    9.0106    1.8133   12.8978 F      0
    8.0775    3.5172   13.0694 F      0
    8.7941    2.9933   12.2510 B      0
    7.5321    3.3075   12.1452 F      0
    9.4931    1.9906   12.4134 F      0
    9.1964    3.4025   11.0052 F      0
    9.4000    3.9962   13.0282 F      0
  1  2  1
  1 36  1
  1 71  1
  1 72  1
  2  3  1
  2 14  1
  2 25  1
  3  4  1
  3 12  1
  4  5  1
  4  6  1
  6  7  1
  6  8  1
  8  9  1
  8 10  1
 10 11  1
 10 12  1
 12 13  1
 14 15  1
 14 23  1
 15 16  1
 15 17  1
 17 18  1
 17 19  1
 19 20  1
 19 21  1
 21 22  1
 21 23  1
 23 24  1
 25 26  1
 25 34  1
 26 27  1
 26 28  1
 28 29  1
 28 30  1
 30 31  1
 30 32  1
 32 33  1
 32 34  1
 34 35  1
 36 37  1
 36 48  1
 36 59  1
 37 38  1
 37 46  1
 38 39  1
 38 40  1
 40 41  1
 40 42  1
 42 43  1
 42 44  1
 44 45  1
 44 46  1
 46 47  1
 48 49  1
 48 57  1
 49 50  1
 49 51  1
 51 52  1
 51 53  1
 53 54  1
 53 55  1
 55 56  1
 55 57  1
 57 58  1
 59 60  1
 59 68  1
 60 61  1
 60 62  1
 62 63  1
 62 64  1
 64 65  1
 64 66  1
 66 67  1
 66 68  1
 68 69  1
 70 90  1
 70 95  1
 71 73  1
 71 81  1
 72 82  1
 72 89  1
 73 74  1
 73 75  1
 75 76  1
 75 77  1
 77 78  1
 77 79  1
 79 80  1
 79 81  1
 81 82  1
 82 83  1
 83 84  1
 83 85  1
 85 86  1
 85 87  1
 87 88  1
 87 89  1
 89 90  1
 90 91  1
 91 92  1
 91 93  1
 93 94  1
 93 95  1
 95 96  1
 97 98  1
 97 99  1
 97100  1
 97101  1
 97103  1
 97104  1
 97105  1
 97106  1
 98102  1
 98105  1
 98106  1
 99102  1
 99105  1
100102  1
100104  1
101102  1
101103  1
101106  1
102103  1
102104  1
102105  1
102106  1
M  END
>  <MOL_ID>
molbank-2023-M1724-s002

>  <DOI>
10.3390/M1724

$$$$

File : molbank-2023-M1724-s002-mod.mol

106127  0  0  0  0  0  0  0  0999 V2000
    5.8865    9.9696   10.7858 Cu     0
    4.0699   11.2994   11.0152 P      0
    2.8585   10.6787   12.2280 C      0
    3.3184    9.8348   13.2243 C      0
    4.2041    9.5512   13.2206 H      0
    2.4609    9.4123   14.2267 C      0
    2.7805    8.8631   14.9058 H      0
    1.1531    9.7947   14.2261 C      0
    0.5833    9.5092   14.9034 H      0
    0.6791   10.6027   13.2231 C      0
   -0.2171   10.8509   13.2168 H      0
    1.5196   11.0509   12.2227 C      0
    1.1906   11.5999   11.5479 H      0
    4.3864   13.0185   11.5390 C      0
    5.5165   13.6515   11.0541 C      0
    6.0652   13.2084   10.4479 H      0
    5.8429   14.9337   11.4574 C      0
    6.6057   15.3478   11.1232 H      0
    5.0418   15.5894   12.3476 C      0
    5.2626   16.4495   12.6239 H      0
    3.9130   14.9839   12.8353 C      0
    3.3699   15.4372   13.4390 H      0
    3.5770   13.7075   12.4371 C      0
    2.8071   13.3057   12.7697 H      0
    3.0864   11.4903    9.4774 C      0
    2.3303   10.4260    9.0243 C      0
    2.2439    9.6630    9.5490 H      0
    1.6954   10.4908    7.7828 C      0
    1.1970    9.7663    7.4802 H      0
    1.8012   11.6048    7.0143 C      0
    1.3814   11.6389    6.1852 H      0
    2.5231   12.6748    7.4575 C      0
    2.5844   13.4405    6.9333 H      0
    3.1672   12.6260    8.6885 C      0
    3.6553   13.3603    8.9841 H      0
    7.7553   10.3401    9.5252 P      0
    8.7884   11.7823    9.9512 C      0
    8.6494   12.3302   11.2140 C      0
    8.0595   11.9389   11.8171 H      0
    9.3679   13.4461   11.5987 C      0
    9.2628   13.7975   12.4533 H      0
   10.2296   14.0283   10.7218 C      0
   10.6998   14.7911   10.9708 H      0
   10.4059   13.4952    9.4763 C      0
   11.0148   13.8821    8.8894 H      0
    9.6842   12.3843    9.0841 C      0
    9.8013   12.0374    8.2292 H      0
    7.4566   10.5281    7.7349 C      0
    6.2497   11.0539    7.3277 C      0
    5.5945   11.2473    7.9587 H      0
    6.0042   11.2969    5.9857 C      0
    5.1908   11.6604    5.7190 H      0
    6.9574   11.0022    5.0578 C      0
    6.7945   11.1751    4.1587 H      0
    8.1483   10.4559    5.4361 C      0
    8.7865   10.2420    4.7944 H      0
    8.4069   10.2199    6.7742 C      0
    9.2220    9.8528    7.0305 H      0
    8.9011    8.9160    9.6158 C      0
   10.0317    8.9535   10.3818 C      0
   10.2755    9.7480   10.7991 H      0
   10.8200    7.8280   10.5464 C      0
   11.5860    7.8734   11.0719 H      0
   10.4835    6.6608    9.9473 C      0
   11.0172    5.9070   10.0560 H      0
    9.3540    6.6002    9.1822 C      0
    9.1142    5.7983    8.7767 H      0
    8.5623    7.7230    9.0049 C      0
    7.8007    7.6742    8.4734 H      0
    6.3621   11.3444   13.5883 O      0
    5.3501    8.0161   10.3092 N      0
    6.7654    8.8300   12.4677 N      0
    4.4896    7.6415    9.3593 C      0
    4.0762    8.2952    8.8430 H      0
    4.1937    6.3105    9.1189 C      0
    3.5622    6.0698    8.4800 H      0
    4.8513    5.3637    9.8426 C      0
    4.6861    4.4632    9.6790 H      0
    5.7467    5.7188   10.8014 C      0
    6.1968    5.0712   11.2943 H      0
    5.9760    7.0758   11.0305 C      0
    6.9028    7.5436   12.0683 C      0
    7.8551    6.6919   12.6005 C      0
    7.9379    5.8211   12.2847 H      0
    8.6707    7.1475   13.5953 C      0
    9.3390    6.6002   13.9400 H      0
    8.4999    8.4083   14.0798 C      0
    9.0166    8.7140   14.7899 H      0
    7.5363    9.2386   13.4952 C      0
    7.3654   10.5614   14.0402 C      0
    8.0651   11.2337   14.9642 C      0
    8.8119   10.9236   15.4236 H      0
    7.4669   12.4832   15.1094 C      0
    7.7308   13.1592   15.6910 H      0
    6.4584   12.5248   14.2678 C      0
    5.8921   13.2533   14.1517 H      0
    8.9507    3.0720   12.2182 B      0
    9.8872    3.8952   12.1734 F      0
    8.5865    2.8260   11.0368 F      0
    9.0106    1.8133   12.8978 F      0
    8.0775    3.5172   13.0694 F      0
    8.7941    2.9933   12.2510 B      0
    7.5321    3.3075   12.1452 F      0
    9.4931    1.9906   12.4134 F      0
    9.1964    3.4025   11.0052 F      0
    9.4000    3.9962   13.0282 F      0
  1  2  1
  1 36  1
  1 71  1
  1 72  1
  2  3  1
  2 14  1
  2 25  1
  3  4  1
  3 12  1
  4  5  1
  4  6  1
  6  7  1
  6  8  1
  8  9  1
  8 10  1
 10 11  1
 10 12  1
 12 13  1
 14 15  1
 14 23  1
 15 16  1
 15 17  1
 17 18  1
 17 19  1
 19 20  1
 19 21  1
 21 22  1
 21 23  1
 23 24  1
 25 26  1
 25 34  1
 26 27  1
 26 28  1
 28 29  1
 28 30  1
 30 31  1
 30 32  1
 32 33  1
 32 34  1
 34 35  1
 36 37  1
 36 48  1
 36 59  1
 37 38  1
 37 46  1
 38 39  1
 38 40  1
 40 41  1
 40 42  1
 42 43  1
 42 44  1
 44 45  1
 44 46  1
 46 47  1
 48 49  1
 48 57  1
 49 50  1
 49 51  1
 51 52  1
 51 53  1
 53 54  1
 53 55  1
 55 56  1
 55 57  1
 57 58  1
 59 60  1
 59 68  1
 60 61  1
 60 62  1
 62 63  1
 62 64  1
 64 65  1
 64 66  1
 66 67  1
 66 68  1
 68 69  1
 70 90  1
 70 95  1
 71 73  1
 71 81  1
 72 82  1
 72 89  1
 73 74  1
 73 75  1
 75 76  1
 75 77  1
 77 78  1
 77 79  1
 79 80  1
 79 81  1
 81 82  1
 82 83  1
 83 84  1
 83 85  1
 85 86  1
 85 87  1
 87 88  1
 87 89  1
 89 90  1
 90 91  1
 91 92  1
 91 93  1
 93 94  1
 93 95  1
 95 96  1
 97 98  1
 97 99  1
 97100  1
 97101  1
 97103  1
 97104  1
 97105  1
 97106  1
 98102  1
 98105  1
 98106  1
 99102  1
 99105  1
100102  1
100104  1
101102  1
101103  1
101106  1
102103  1
102104  1
102105  1
102106  1
M  END
>  <MOL_ID>
molbank-2023-M1724-s002-mod

>  <DOI>
10.3390/M1724

$$$$

File : molbank-2023-M1723-s002.mol

 79 83  0  0  0  0  0  0  0  0999 V2000
    4.2409   -2.0124   -0.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8722    0.4053   -0.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8412    2.7416   -0.0628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5167    3.1316   -0.0628 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9067    2.4561   -0.0628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1267    3.8072   -0.0628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1922    3.5217   -0.0628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1230    0.7037   -1.8572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4887    0.9415   -2.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9366    0.7143   -1.5692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2439    0.3602   -1.0091 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9969    0.3276   -1.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5178    0.0129   -0.7113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3917   -0.3632    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8871   -0.6792    0.4433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5353   -0.9815    1.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8034   -0.8483    1.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7431   -0.4674    0.3568 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0866   -0.2136    0.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2689   -1.0604    1.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5546   -0.9120    1.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9947   -1.1254    1.9981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3604   -0.8876    1.7326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5119   -0.5101    1.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2061   -0.5316    0.8706 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5474   -0.2285    0.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0422   -0.1829    0.5639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0995    0.1655   -0.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4449    0.5217   -0.6048 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1107    0.8089   -1.2102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6800    0.6644   -1.1538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7657    0.2848   -0.4903 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4334    0.0405   -0.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1890    0.8752   -1.6664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9723    1.2635   -2.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5001    1.4797   -2.8389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3005    1.8700   -3.4923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5729    2.0441   -0.0628 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0451    1.8279   -3.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2447    1.4376   -2.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3710    2.7975   -0.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7563   -0.2222    0.8196 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3086    0.0963    0.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0265    0.0592    0.6399 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1920   -0.2964    1.3253 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6396   -0.6150    1.7579 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9218   -0.5779    1.5050 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9720   -0.2964    1.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4846   -1.4487    2.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9691   -1.6723    2.7338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1853   -2.0619    3.3817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9170   -2.2280    3.4923 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4325   -2.0044    2.9549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2163   -1.6147    2.3070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3070   -2.9035    3.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2297    0.0557   -0.9731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7854   -0.2612   -0.5441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5018   -0.2216   -0.8012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6624    0.1351   -1.4873 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1067    0.4522   -1.9162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3903    0.4125   -1.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4424    0.1351   -1.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7878   -0.0481   -0.1533 Sn  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7587   -0.3667   -0.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7897   -2.7030   -0.0628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2381   -3.2545   -0.0628 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6865   -2.7030   -0.0628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6865   -3.8061   -0.0628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7897   -3.8061   -0.0628 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4338   -0.3447   -0.0628 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4338   -0.3447   -0.0628 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4338   -0.3447   -0.0628 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4338   -0.3447   -0.0628 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4338   -0.3447   -0.0628 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4338   -0.3447   -0.0628 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4338   -0.3447   -0.0628 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4338   -0.3447   -0.0628 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4338   -0.3447   -0.0628 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4338   -0.3447   -0.0628 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  2  0
  4  7  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
  8 12  1  0
 12 13  2  0
 14 13  1  0
 15 14  2  0
 16 15  1  0
 16 17  2  0
 18 17  1  0
 14 18  1  0
 18 19  1  0
 17 20  1  0
 21 20  2  0
 22 21  1  0
 23 22  2  0
 23 24  1  0
 25 24  2  0
 21 25  1  0
 25 26  1  0
 24 27  1  0
 28 27  2  0
 29 28  1  0
 30 29  2  0
 30 31  1  0
 32 31  1  0
 28 32  1  0
 32 33  1  0
 31 34  2  0
 10 34  1  0
 34 35  1  0
 36 35  1  0
 36 37  2  0
 38 37  1  0
 39 38  2  0
 40 39  1  0
 35 40  2  0
 38 41  1  0
 27 42  1  0
 43 42  1  0
 43 44  2  0
 45 44  1  0
 46 45  2  0
 47 46  1  0
 42 47  2  0
 45 48  1  0
 20 49  1  0
 50 49  1  0
 50 51  2  0
 52 51  1  0
 53 52  2  0
 54 53  1  0
 49 54  2  0
 52 55  1  0
 13 56  1  0
 57 56  1  0
 57 58  2  0
 59 58  1  0
 60 59  2  0
 61 60  1  0
 56 61  2  0
 59 62  1  0
 11 63  1  0
 65 64  1  0
 65 66  1  0
 66 67  2  0
 66 68  1  0
 66 69  2  0
 70 71  2  0
 70 72  2  0
 70 73  1  0
 73 74  1  0
 74 79  1  0
 75 76  2  0
 75 77  2  0
 75 78  1  0
 78 79  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1 10  70  71  72  73  74  75  76  77  78  79
M  SMT   1 ^(HSO\s4\n)\s2
M  END
>  <MOL_ID>
molbank-2023-M1723-s002

>  <DOI>
10.3390/M1723

$$$$

File : molbank-2023-M1723-s002-mod.mol

 79 83  0  0  0  0  0  0  0  0999 V2000
   -0.0127    1.0858    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8933    7.4064    5.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2244    7.8672    6.1837 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8780    7.4198    7.4834 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9873    7.7873    8.5278 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3196    6.0858    7.2719 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1313    8.2628    7.6709 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3625   19.1189   23.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6926   18.2987   22.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5945   17.9260   21.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6549   18.6140   21.4554 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6807   19.2280   22.6862 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7475   19.7948   23.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1347   19.4146   23.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8838   18.5440   23.8429 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0183   18.1413   23.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0177   18.8344   21.9267 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8982   19.6207   21.9270 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6176   20.6915   20.9567 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9966   18.4963   20.9590 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6877   17.8015   19.7118 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6220   17.0476   19.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9032   16.3120   18.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5863   16.7078   18.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5246   17.6863   19.0447 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.4964   18.9818   18.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4600   16.1588   17.5214 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0944   16.4015   17.9183 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0661   16.5931   17.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8773   16.7966   17.8656 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1914   16.7847   19.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5056   16.3414   19.1803 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1922   15.7273   20.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3096   17.0352   20.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0734   16.3795   20.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7981   17.1239   20.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6654   16.4160   20.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6692   15.1043   20.2687 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7531   14.3655   20.2609 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9745   14.9063   20.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1313   14.8118   21.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7168   15.3962   16.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3454   15.9393   15.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5681   15.0963   14.2389 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2448   13.8271   14.3117 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6845   13.2628   15.3548 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3959   13.9549   16.4603 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6368   13.6431   13.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3047   18.9260   21.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1365   18.4538   22.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3852   18.9198   22.3447 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8704   19.7682   21.4699 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.2031   20.2383   20.4431 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9414   19.8753   20.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1856   20.5698   21.9954 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5324   20.6948   24.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1191   22.0498   24.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8593   22.8495   25.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1107   22.4590   26.3627 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5515   21.2761   26.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6996   20.3504   25.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6680   22.5762   27.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5368   20.1050   19.9989 Sn  0  0  0  0  0  0  0  0  0  0  0  0
   33.0916   29.1700   32.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4227   29.6309   33.3713 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.0763   29.1835   34.6709 S   0  0  0  0  0  0  0  0  0  0  0  0
   32.1856   29.5510   35.7153 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.3296   30.0264   34.8584 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.5179   27.8495   34.4595 O   0  0  0  0  0  0  0  0  0  0  0  0
   44.1500   41.2614   41.6899 S   0  0  0  0  0  0  0  0  0  0  0  0
   43.9430   42.6673   41.6994 O   0  0  0  0  0  0  0  0  0  0  0  0
   44.9128   40.5815   42.6773 O   0  0  0  0  0  0  0  0  0  0  0  0
   42.7681   40.6235   41.6997 O   0  0  0  0  0  0  0  0  0  0  0  0
   42.7881   39.1547   41.6916 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.0925   36.4322   41.7027 S   0  0  0  0  0  0  0  0  0  0  0  0
   39.3296   37.1122   40.7153 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.2994   35.0264   41.6932 O   0  0  0  0  0  0  0  0  0  0  0  0
   41.4743   37.0701   41.6929 O   0  0  0  0  0  0  0  0  0  0  0  0
   41.4544   38.5390   41.7010 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  2  0
  4  7  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
  8 12  1  0
 12 13  2  0
 14 13  1  0
 15 14  2  0
 16 15  1  0
 16 17  2  0
 18 17  1  0
 14 18  1  0
 18 19  1  0
 17 20  1  0
 21 20  2  0
 22 21  1  0
 23 22  2  0
 23 24  1  0
 25 24  2  0
 21 25  1  0
 25 26  1  0
 24 27  1  0
 28 27  2  0
 29 28  1  0
 30 29  2  0
 30 31  1  0
 32 31  1  0
 28 32  1  0
 32 33  1  0
 31 34  2  0
 10 34  1  0
 34 35  1  0
 36 35  1  0
 36 37  2  0
 38 37  1  0
 39 38  2  0
 40 39  1  0
 35 40  2  0
 38 41  1  0
 27 42  1  0
 43 42  1  0
 43 44  2  0
 45 44  1  0
 46 45  2  0
 47 46  1  0
 42 47  2  0
 45 48  1  0
 20 49  1  0
 50 49  1  0
 50 51  2  0
 52 51  1  0
 53 52  2  0
 54 53  1  0
 49 54  2  0
 52 55  1  0
 13 56  1  0
 57 56  1  0
 57 58  2  0
 59 58  1  0
 60 59  2  0
 61 60  1  0
 56 61  2  0
 59 62  1  0
 11 63  1  0
 65 64  1  0
 65 66  1  0
 66 67  2  0
 66 68  1  0
 66 69  2  0
 70 71  2  0
 70 72  2  0
 70 73  1  0
 73 74  1  0
 74 79  1  0
 75 76  2  0
 75 77  2  0
 75 78  1  0
 78 79  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1 10  70  71  72  73  74  75  76  77  78  79
M  SMT   1 ^(HSO\s4\n)\s2
M  END
>  <MOL_ID>
molbank-2023-M1723-s002-mod

>  <DOI>
10.3390/M1723

$$$$

File : molbank-2023-M1722-s002.mol

 85113  0  0  0  0  0  0  0  0999 V2000
    2.3269    1.2811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2245    2.5610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8990    2.3864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1091    1.8788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5439   -1.2866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2317   -1.5601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4125   -2.3755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4515   -0.6872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8220   -0.9137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1439    0.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6362    0.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4869    1.6928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6915    2.3666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8715    1.6699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2424    1.9049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480    0.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9480    0.3629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9416   -0.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2707   -1.2811    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7109   -1.5588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1048   -2.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3022   -2.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9875   -2.6307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136   -2.6751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7465   -1.2453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5314   -0.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9839    0.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0376   -0.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3168   -0.0650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9079    0.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5431    1.2795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5140    1.1582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4702   -0.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9792   -0.7614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9871   -0.2499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0923   -2.3778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5229   -2.1754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6546   -2.7184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4642   -2.9655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4416    2.5372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0070    2.6415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6572    2.8597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7387    2.9655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5880   -2.6419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2203   -0.4503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7330    1.1539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0823   -0.7314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5216   -0.8729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3198   -1.5509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7122   -2.1854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6033   -1.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4694   -0.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6589    0.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0999    0.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4411    1.6778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8760    1.8594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9067    2.3646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3375    1.5614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0070    1.0521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2739    2.0932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6193    2.6106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8816    1.9687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2383    0.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8476    1.3758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7389    1.4716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3300    1.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7114    1.9247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2574    0.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5855    0.4764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3894   -0.7241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1629   -1.4153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0318   -0.9249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9030   -0.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7799   -1.0640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7744   -0.2491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711   -0.2197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6528   -0.5006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8716   -0.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3118   -1.3163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0796   -0.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1803    0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8194   -0.5424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2688    1.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1750    1.7546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1306    1.2864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0
  1 40  1  0
  2  3  1  0
  2 14  1  0
  4 11  1  0
  4 12  1  0
  5 20  1  0
  5 33  1  0
  5 36  1  0
  6  7  1  0
  6  8  2  0
  6 25  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 26  1  0
 12 13  1  0
 12 14  1  0
 12 27  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 18 28  1  0
 20 21  1  0
 20 22  1  0
 20 28  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 30  1  0
 28 29  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
 33 34  1  0
 33 35  1  0
 36 37  1  0
 36 38  1  0
 36 39  1  0
 40 41  1  0
 40 42  1  0
 40 43  1  0
 44 51  2  0
 45 52  2  0
 46 54  2  0
 47 48  1  0
 47 51  1  0
 47 54  1  0
 49 50  1  0
 49 51  1  0
 49 52  1  0
 52 53  1  0
 53 54  1  0
 53 55  1  0
 53 63  1  0
 55 56  1  0
 55 57  1  0
 55 58  1  0
 58 59  1  0
 58 60  2  0
 60 61  1  0
 60 62  1  0
 63 64  1  0
 63 65  1  0
 63 66  1  0
 63 73  1  0
 63 76  1  0
 63 83  1  0
 64 65  1  0
 66 67  1  0
 66 68  1  0
 66 80  1  0
 66 83  1  0
 66 84  1  0
 66 85  1  0
 67 83  1  0
 67 85  1  0
 68 69  1  0
 68 70  1  0
 68 80  1  0
 68 81  1  0
 68 82  1  0
 68 83  1  0
 69 80  1  0
 70 71  1  0
 70 72  1  0
 70 73  1  0
 70 78  1  0
 70 79  1  0
 70 80  1  0
 72 78  1  0
 72 79  1  0
 73 74  1  0
 73 75  1  0
 73 76  1  0
 73 77  1  0
 73 78  1  0
 74 76  1  0
 75 76  1  0
 76 77  1  0
 76 78  1  0
 78 79  1  0
 78 80  1  0
 80 81  1  0
 80 82  1  0
 80 83  1  0
 83 84  1  0
 83 85  1  0
M  END
>  <MOL_ID>
molbank-2023-M1722-s002

>  <DOI>
10.3390/M1722

$$$$

File : molbank-2023-M1722-s002-mod.mol

 85113  0  0  0  0  0  0  0  0999 V2000
    2.3269    1.2811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2245    2.5610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8990    2.3864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1091    1.8788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5439   -1.2866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2317   -1.5601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4125   -2.3755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4515   -0.6872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8220   -0.9137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1439    0.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6362    0.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4869    1.6928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6915    2.3666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8715    1.6699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2424    1.9049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480    0.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9480    0.3629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9416   -0.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2707   -1.2811    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7109   -1.5588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1048   -2.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3022   -2.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9875   -2.6307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136   -2.6751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7465   -1.2453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5314   -0.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9839    0.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0376   -0.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3168   -0.0650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9079    0.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5431    1.2795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5140    1.1582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4702   -0.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9792   -0.7614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9871   -0.2499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0923   -2.3778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5229   -2.1754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6546   -2.7184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4642   -2.9655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4416    2.5372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0070    2.6415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6572    2.8597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7387    2.9655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5880   -2.6419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2203   -0.4503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7330    1.1539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0823   -0.7314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5216   -0.8729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3198   -1.5509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7122   -2.1854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6033   -1.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4694   -0.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6589    0.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0999    0.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4411    1.6778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8760    1.8594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9067    2.3646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3375    1.5614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0070    1.0521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2739    2.0932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6193    2.6106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8816    1.9687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2383    0.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8476    1.3758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7389    1.4716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3300    1.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7114    1.9247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2574    0.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5855    0.4764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3894   -0.7241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1629   -1.4153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0318   -0.9249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9030   -0.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7799   -1.0640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7744   -0.2491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711   -0.2197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6528   -0.5006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8716   -0.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3118   -1.3163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0796   -0.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1803    0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8194   -0.5424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2688    1.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1750    1.7546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1306    1.2864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0
  1 40  1  0
  2  3  1  0
  2 14  1  0
  4 11  1  0
  4 12  1  0
  5 20  1  0
  5 33  1  0
  5 36  1  0
  6  7  1  0
  6  8  2  0
  6 25  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 26  1  0
 12 13  1  0
 12 14  1  0
 12 27  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 18 28  1  0
 20 21  1  0
 20 22  1  0
 20 28  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 30  1  0
 28 29  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
 33 34  1  0
 33 35  1  0
 36 37  1  0
 36 38  1  0
 36 39  1  0
 40 41  1  0
 40 42  1  0
 40 43  1  0
 44 51  2  0
 45 52  2  0
 46 54  2  0
 47 48  1  0
 47 51  1  0
 47 54  1  0
 49 50  1  0
 49 51  1  0
 49 52  1  0
 52 53  1  0
 53 54  1  0
 53 55  1  0
 53 63  1  0
 55 56  1  0
 55 57  1  0
 55 58  1  0
 58 59  1  0
 58 60  2  0
 60 61  1  0
 60 62  1  0
 63 64  1  0
 63 65  1  0
 63 66  1  0
 63 73  1  0
 63 76  1  0
 63 83  1  0
 64 65  1  0
 66 67  1  0
 66 68  1  0
 66 80  1  0
 66 83  1  0
 66 84  1  0
 66 85  1  0
 67 83  1  0
 67 85  1  0
 68 69  1  0
 68 70  1  0
 68 80  1  0
 68 81  1  0
 68 82  1  0
 68 83  1  0
 69 80  1  0
 70 71  1  0
 70 72  1  0
 70 73  1  0
 70 78  1  0
 70 79  1  0
 70 80  1  0
 72 78  1  0
 72 79  1  0
 73 74  1  0
 73 75  1  0
 73 76  1  0
 73 77  1  0
 73 78  1  0
 74 76  1  0
 75 76  1  0
 76 77  1  0
 76 78  1  0
 78 79  1  0
 78 80  1  0
 80 81  1  0
 80 82  1  0
 80 83  1  0
 83 84  1  0
 83 85  1  0
M  END
>  <MOL_ID>
molbank-2023-M1722-s002-mod

>  <DOI>
10.3390/M1722

$$$$

File : molbank-2023-M1721-s002.mol

 32 36  0  0  0  0  0  0  0  0999 V2000
   -2.0265   -0.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0265   -1.7781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3510   -2.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6755   -1.7781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6755   -0.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3510   -0.6081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7410    0.0673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.6081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6755   -0.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6755   -1.7781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.1681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3510   -2.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0265   -1.7781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0265   -0.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3510   -0.6081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3510   -0.0231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165   -2.4536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8065   -1.7781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6755   -2.5581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5726    0.3590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4375    1.1273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3347    1.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6770    0.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4551    0.4812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8910    1.1281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5488    1.8290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7706    1.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3806    2.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6710    1.1281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3400    0.2192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8065   -1.7781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4165   -2.4536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  1  0
  6  7  2  0
  8  5  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
  4 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15  9  1  0
 15 16  2  0
 13 17  1  0
 13 18  1  0
 10 19  1  0
  8 20  1  0
 21 20  1  0
 22 21  1  0
 23 22  2  0
  8 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 27 28  1  0
 25 29  1  0
 20 30  2  0
  2 31  1  0
  2 32  1  0
M  END
>  <MOL_ID>
molbank-2023-M1721-s002

>  <DOI>
10.3390/M1721

$$$$

File : molbank-2023-M1721-s002-mod.mol

 32 36  0  0  0  0  0  0  0  0999 V2000
   -1.1748   -4.9988    1.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8808   -4.3961   -0.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2565   -2.9503    0.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0103   -2.1650    0.5919 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0396   -2.7669    1.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0110   -4.1420    1.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9653   -4.6459    2.0469 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2927   -2.0034    1.5339 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0327   -0.5025    1.5323 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2696   -0.1688    0.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0087   -0.8497    0.2835 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0752    1.3429    0.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4380    2.0286    0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2659    1.7641    1.2865 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3305    0.2703    1.5234 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3874   -0.2867    1.6995 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1773    1.4747   -1.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2360    3.5357   -0.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0169   -0.6242   -0.8915 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3862   -2.3281    0.5380 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3979   -2.8898    1.2319 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1127   -2.9824    2.5826 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8409   -2.4602    2.8486 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3104   -2.4311    4.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0970   -2.9475    5.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3518   -3.4650    4.8953 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8923   -3.4977    3.6195 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2643   -4.0656    3.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5682   -2.9414    6.5556 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3578   -2.1226   -0.6569 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9398   -4.4233   -1.2834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1444   -5.1997   -0.3909 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  1  0
  6  7  2  0
  8  5  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
  4 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15  9  1  0
 15 16  2  0
 13 17  1  0
 13 18  1  0
 10 19  1  0
  8 20  1  0
 21 20  1  0
 22 21  1  0
 23 22  2  0
  8 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 27 28  1  0
 25 29  1  0
 20 30  2  0
  2 31  1  0
  2 32  1  0
M  END
>  <MOL_ID>
molbank-2023-M1721-s002-mod

>  <DOI>
10.3390/M1721

$$$$

File : molbank-2023-M1720-s002.mol

 44 47  0  0  0  0  0  0  0  0  1 V2000
   23.3499  -15.7092    8.9008 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   23.1721  -16.5129   10.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2559  -16.9310   10.9932 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1135  -17.5101   12.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4802  -18.0263   13.0142 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   22.9117  -17.6639   12.7300 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8194  -17.2760   12.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9336  -16.7025   10.8525 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9240  -16.3071   10.1024 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6608  -16.5089   10.6494 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5846  -16.0087   11.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5144  -17.5196   10.8347 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6653  -16.0110    9.7569 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0990  -14.8815    9.8552 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1133  -15.9516    8.3590 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0995  -14.8370    8.9560 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0124  -16.5351    7.2313 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.0854  -15.0691    7.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8446  -14.8080    7.9598 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6171  -14.3946    6.6762 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0867  -16.7094    8.7953 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9077  -15.3183    6.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7884  -16.2950    5.6574 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9230  -14.2952    6.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0332  -13.2799    7.1643 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8116  -14.1642    5.6181 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0515  -12.5230    7.0294 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2823  -14.9887    4.5675 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9520  -15.5664    4.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9444  -14.4517    3.8575 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5505  -15.5742    4.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2821  -13.0536    6.0768 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1521  -12.3546    5.7095 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0970  -12.9912    5.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0434  -12.2807    4.7788 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0554  -10.9641    4.9432 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9432  -10.2280    4.4788 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9686   -9.0517    4.5709 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0720  -10.3170    5.5267 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0306  -10.8234    4.0055 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1341  -11.0237    5.8946 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2563  -17.9810    8.3839 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0240  -18.4584    8.9902 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0639  -18.0926    8.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 21  1  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 22  1  0  0  0  0
 21 42  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 26 32  1  0  0  0  0
 27 32  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 41  2  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 39  2  0  0  0  0
 37 38  1  0  0  0  0
 37 40  1  0  0  0  0
 39 41  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2023-M1720-s002

>  <DOI>
10.3390/M1720

$$$$

File : molbank-2023-M1720-s002-mod.mol

 44 47  0  0  0  0  0  0  0  0  1 V2000
    6.9879    8.1111    4.0095 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.2681    8.9363    3.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2300    9.8026    3.9460 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6267    9.7045    3.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6988   10.9509    4.0651 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.5414    9.9368    1.8399 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4893    9.5042    1.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3984    8.8025    1.8546 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5296    8.0225    1.1578 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6763    8.6805    0.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1297    9.4782    0.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2785    9.1037   -0.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6847    7.6714   -0.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9388    7.0074    0.7136 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5615    5.4040   -0.7131 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8726    5.7886    0.5256 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5925    3.9379   -0.4335 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3937    2.5780   -0.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6966    2.6694    0.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441    2.6212   -1.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4088    6.5746   -1.0540 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1216    1.2619   -0.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3111    1.2435   -0.1925 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3650   -0.0312   -0.5624 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1226   -1.1477    0.0178 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2408   -0.4016   -2.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4043   -1.9852   -0.8332 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9291    0.6444   -2.9345 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9961    0.6604   -2.7123 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7803    0.3915   -3.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5013    1.6265   -2.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9525   -1.6921   -2.1206 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1398   -2.4785   -3.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8346   -3.6779   -3.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0193   -4.4532   -4.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5103   -4.0339   -5.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6971   -4.8197   -6.6671 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4050   -6.0428   -6.5770 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8156   -2.8344   -5.6134 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1782   -4.3922   -7.9133 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6260   -2.0619   -4.4851 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7519    6.4191   -0.5192 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2440    5.6738   -0.9887 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2667    7.2850   -0.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 21  1  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 22  1  0  0  0  0
 21 42  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 26 32  1  0  0  0  0
 27 32  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 41  2  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 39  2  0  0  0  0
 37 38  1  0  0  0  0
 37 40  1  0  0  0  0
 39 41  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2023-M1720-s002-mod

>  <DOI>
10.3390/M1720

$$$$

File : molbank-2023-M1719-s004.mol

 44 28  0  0  0  0  0  0  0  0  1 V2000
    1.3235    0.9228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6111    1.9960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1250    2.6666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1448    2.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9305    3.0416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9166    3.0416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4226    5.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4226    3.9106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0833    3.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4544    0.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4544    1.5694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2083    1.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2856    0.1474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.9331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.7317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5614    2.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5298    1.5864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7738    2.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2976   10.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0833    9.3194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0833    8.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7600    7.7124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8333    8.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2122    7.5972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7083    7.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0533    9.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2676    8.7124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9068   10.0732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1944    9.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6250    7.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6250    6.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3750    7.9877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2083    7.2932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2083    6.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5328    5.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1249    4.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3292    5.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6250    4.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6524    3.3152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5416    4.0416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2216    3.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4166    3.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5105    2.6604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7499    3.7916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  5  4  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 14 13  1  0
 15 14  1  0
 17 16  1  0
 18 17  1  0
 20 19  1  0
 21 20  1  0
 23 22  2  0
 25 24  2  0
 27 26  1  0
 29 27  1  0
 29 28  2  0
 30 29  1  0
 31 30  1  0
 33 32  1  0
 34 33  1  0
 36 35  1  0
 38 37  1  1
 40 39  1  6
 42 41  1  6
 44 43  1  1
M  END
>  <MOL_ID>
molbank-2023-M1719-s004

>  <DOI>
10.3390/M1719

$$$$

File : molbank-2023-M1719-s004-mod.mol

 44 28  0  0  0  0  0  0  0  0  1 V2000
   -0.0127    1.0858    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6816    1.5467    1.1837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0679    1.1266    2.4039 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6562    6.5467    7.4039 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9873    7.0075    8.5797 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6010    6.5874    9.7999 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3250   12.0075   14.7999 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6562   12.4684   15.9756 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2698   12.0483   17.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9939   17.4684   22.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3250   17.9292   23.3715 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9387   17.5091   24.5918 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6627   22.9292   29.5918 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9939   23.3900   30.7675 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6076   22.9700   31.9877 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3316   28.3900   36.9877 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6627   28.8509   38.1634 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.2764   28.4308   39.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0005   33.8509   44.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3316   34.3117   45.5593 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.9453   33.8917   46.7796 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.0169   39.3117   51.7796 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.0005   40.5192   51.7862 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.1601   45.5192   56.7862 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.0169   46.1587   56.7951 C   0  0  0  0  0  0  0  0  0  0  0  0
   54.3072   51.7692   61.7951 C   0  0  0  0  0  0  0  0  0  0  0  0
   53.6276   52.2374   62.9897 O   0  0  0  0  0  0  0  0  0  0  0  0
   51.8175   51.1587   62.3237 O   0  0  0  0  0  0  0  0  0  0  0  0
   52.3502   51.8585   63.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
   51.5803   52.3059   64.3681 C   0  0  0  0  0  0  0  0  0  0  0  0
   50.1601   51.7399   64.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
   61.4587   57.3421   69.3681 C   0  0  0  0  0  0  0  0  0  0  0  0
   60.7426   57.8355   70.6269 C   0  0  0  0  0  0  0  0  0  0  0  0
   59.3072   57.3059   70.6377 C   0  0  0  0  0  0  0  0  0  0  0  0
   67.1749   62.8355   75.6377 C   0  0  0  0  0  0  0  0  0  0  0  0
   66.4587   63.3289   76.8965 C   0  0  0  0  0  0  0  0  0  0  0  0
   72.8910   68.3289   81.8965 C   0  0  0  0  0  0  0  0  0  0  0  0
   72.1749   68.8223   83.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
   78.6071   73.8223   88.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
   77.8910   74.3157   89.4141 C   0  0  0  0  0  0  0  0  0  0  0  0
   84.3233   79.3157   94.4141 C   0  0  0  0  0  0  0  0  0  0  0  0
   83.6071   79.8092   95.6729 C   0  0  0  0  0  0  0  0  0  0  0  0
   90.0394   84.8092  100.6729 C   0  0  0  0  0  0  0  0  0  0  0  0
   89.3233   85.3026  101.9317 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  5  4  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 14 13  1  0
 15 14  1  0
 17 16  1  0
 18 17  1  0
 20 19  1  0
 21 20  1  0
 23 22  2  0
 25 24  2  0
 27 26  1  0
 29 27  1  0
 29 28  2  0
 30 29  1  0
 31 30  1  0
 33 32  1  0
 34 33  1  0
 36 35  1  0
 38 37  1  0
 40 39  1  0
 42 41  1  0
 44 43  1  0
M  END
>  <MOL_ID>
molbank-2023-M1719-s004-mod

>  <DOI>
10.3390/M1719

$$$$

File : molbank-2023-M1719-s003.mol

 48 29  0  0  0  0  0  0  0  0  1 V2000
    1.3980    9.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0916    8.6987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8698    7.4278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9683    7.5945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5160    1.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5893    1.2976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3750    2.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5773    0.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7916    0.9722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6666    1.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8888    1.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7777    1.8333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    2.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9205    7.2638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4166    7.0416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3132    8.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3510    8.0457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2777    9.4444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2777    8.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2500    7.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2500    5.9166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2083    7.5293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0416    6.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0416    5.9166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3245    5.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6249    4.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8735    5.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7083    5.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3981    4.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8750    4.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2875    5.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3750    4.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8972    5.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3750    4.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1675    3.9166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    3.9166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7365    5.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0832    4.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1941    3.3152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8749    3.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8883    3.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1666    3.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7188    2.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0833    3.5416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4127    2.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    3.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3333    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9583    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  4  2  1  0
  4  3  2  0
  6  5  1  0
  7  6  1  0
  9  8  1  0
 10  9  1  0
 12 11  1  0
 13 12  1  0
 15 14  2  0
 17 16  1  0
 19 17  1  0
 19 18  2  0
 20 19  1  0
 21 20  1  0
 23 22  1  0
 24 23  1  0
 26 25  1  0
 28 27  1  0
 30 29  1  0
 32 31  1  1
 34 33  1  1
 36 35  1  0
 38 37  1  0
 40 39  1  6
 42 41  1  6
 44 43  1  1
 46 45  1  1
 48 47  1  0
M  END
>  <MOL_ID>
molbank-2023-M1719-s003

>  <DOI>
10.3390/M1719

$$$$

File : molbank-2023-M1719-s003-mod.mol

 48 29  0  0  0  0  0  0  0  0  1 V2000
   -0.0127    1.0858    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6923    1.5541    1.2026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5870    1.5339    2.3399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9697    1.1752    1.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6562    6.5541    7.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9873    7.0149    8.5156 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6010    6.5948    9.7359 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3250   12.0149   14.7359 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6562   12.4758   15.9116 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2698   12.0557   17.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9939   17.4758   22.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3250   17.9366   23.3075 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9387   17.5165   24.5277 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1371   22.9366   29.5277 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9939   23.5761   29.5366 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2842   29.1866   34.5366 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6046   29.6548   35.7313 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.7946   28.5761   35.0652 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.3272   29.2759   35.8938 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5574   29.7233   37.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1371   29.1573   37.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.4358   34.7595   42.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.7196   35.2529   43.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.2842   34.7233   43.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.1519   40.2529   48.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.4358   40.7463   49.6381 C   0  0  0  0  0  0  0  0  0  0  0  0
   50.8680   45.7463   54.6381 C   0  0  0  0  0  0  0  0  0  0  0  0
   50.1519   46.2397   55.8969 C   0  0  0  0  0  0  0  0  0  0  0  0
   56.5842   51.2397   60.8969 C   0  0  0  0  0  0  0  0  0  0  0  0
   55.8680   51.7331   62.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
   62.3003   56.7331   67.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
   61.5842   57.2266   68.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
   68.0165   62.2266   73.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
   67.3003   62.7200   74.6733 C   0  0  0  0  0  0  0  0  0  0  0  0
   73.7326   67.7200   79.6733 C   0  0  0  0  0  0  0  0  0  0  0  0
   73.0165   68.2134   80.9321 C   0  0  0  0  0  0  0  0  0  0  0  0
   79.4487   73.2134   85.9321 C   0  0  0  0  0  0  0  0  0  0  0  0
   78.7326   73.7068   87.1909 C   0  0  0  0  0  0  0  0  0  0  0  0
   85.1649   78.7068   92.1909 C   0  0  0  0  0  0  0  0  0  0  0  0
   84.4487   79.2002   93.4497 C   0  0  0  0  0  0  0  0  0  0  0  0
   90.8810   84.2002   98.4497 C   0  0  0  0  0  0  0  0  0  0  0  0
   90.1649   84.6937   99.7085 C   0  0  0  0  0  0  0  0  0  0  0  0
   96.5971   89.6937  104.7085 C   0  0  0  0  0  0  0  0  0  0  0  0
   95.8810   90.1871  105.9673 C   0  0  0  0  0  0  0  0  0  0  0  0
  102.3133   95.1871  110.9673 C   0  0  0  0  0  0  0  0  0  0  0  0
  101.5971   95.6805  112.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
  108.0294  100.6805  117.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
  107.3133  101.1739  118.4849 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  4  2  1  0
  4  3  2  0
  6  5  1  0
  7  6  1  0
  9  8  1  0
 10  9  1  0
 12 11  1  0
 13 12  1  0
 15 14  2  0
 17 16  1  0
 19 17  1  0
 19 18  2  0
 20 19  1  0
 21 20  1  0
 23 22  1  0
 24 23  1  0
 26 25  1  0
 28 27  1  0
 30 29  1  0
 32 31  1  0
 34 33  1  0
 36 35  1  0
 38 37  1  0
 40 39  1  0
 42 41  1  0
 44 43  1  0
 46 45  1  0
 48 47  1  0
M  END
>  <MOL_ID>
molbank-2023-M1719-s003-mod

>  <DOI>
10.3390/M1719

$$$$

File : molbank-2023-M1719-s002.mol

 59 44  0  0  0  0  0  0  0  0  1 V2000
    6.9066    3.1281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3827    2.6421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1999    1.9921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5409    1.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0648    2.3140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2476    2.9640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9034    3.2934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6771    4.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3378    4.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8042    4.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6098    3.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9491    3.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4827    3.8457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0240    3.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2188    4.7784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3048    5.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8960    5.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4010    5.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3150    4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7239    4.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6780    3.9343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9205    5.9305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4166    5.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4242    7.0416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3510    6.7540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9901    8.1149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2777    7.0416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2500    6.0416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2500    4.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4226    8.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2083    7.3071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0972    5.7793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2083    6.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0416    5.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0416    4.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3245    3.8537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6249    3.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8735    3.9192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7083    3.7916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3981    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8750    3.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2875    3.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3750    3.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8972    3.7572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3750    3.0416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1675    2.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7365    3.6838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0832    3.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1941    1.9819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8749    2.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3883    1.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9583    2.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7188    1.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0833    2.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4960    1.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6250    2.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4166    3.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0416    3.0416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0
  5  4  2  0
  4  3  1  0
  3  2  2  0
  2  1  1  0
  1  6  2  0
  7  6  1  0
 13 12  1  0
 12 11  2  0
 11 10  1  0
 10  9  2  0
  9  8  1  0
  8 13  2  0
 14 13  1  0
 20 19  1  0
 19 18  2  0
 18 17  1  0
 17 16  2  0
 16 15  1  0
 15 20  2  0
 21 20  1  0
 23 22  2  0
 25 24  1  0
 27 25  1  0
 27 26  2  0
 28 27  1  0
 29 28  1  0
 31 30  1  0
 33 31  1  0
 33 32  2  0
 34 33  1  0
 35 34  1  0
 37 36  1  0
 39 38  1  0
 41 40  1  0
 43 42  1  1
 45 44  1  1
 47 46  1  0
 49 48  1  0
 51 50  1  6
 53 52  1  6
 55 54  1  1
 57 56  1  1
 59 58  1  0
M  END
>  <MOL_ID>
molbank-2023-M1719-s002

>  <DOI>
10.3390/M1719

$$$$

File : molbank-2023-M1719-s002-mod.mol

 59 44  0  0  0  0  0  0  0  0  1 V2000
   -1.2377    3.1328    0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2190    1.7506    0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0126    1.0758    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1750    1.7832    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1563    3.1654    0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0501    3.8402    0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0705    5.3471    0.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1750   12.4041    5.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1938   11.0219    5.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4002   10.3471    5.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5878   11.0545    5.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5690   12.4367    5.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3627   13.1115    5.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3422   14.6183    5.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5878   21.6753   10.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6065   20.2931   10.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8129   19.6183   10.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0005   20.3257   10.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9818   21.7079   10.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7754   22.3827   10.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7550   23.8895   10.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1438   28.8895   15.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0005   29.5290   15.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2909   35.1395   20.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6112   35.6078   21.2961 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.8012   34.5290   20.6300 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.3338   35.2288   21.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5640   35.6762   22.6744 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1438   35.1102   22.6156 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.4380   41.2867   27.6744 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.7583   41.7549   28.8690 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.9483   40.6762   28.2030 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.4809   41.3760   29.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.7111   41.8234   30.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2909   41.2573   30.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.1541   46.8234   35.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.4380   47.3168   36.5062 C   0  0  0  0  0  0  0  0  0  0  0  0
   51.8702   52.3168   41.5062 C   0  0  0  0  0  0  0  0  0  0  0  0
   51.1541   52.8102   42.7650 C   0  0  0  0  0  0  0  0  0  0  0  0
   57.5864   57.8102   47.7650 C   0  0  0  0  0  0  0  0  0  0  0  0
   56.8702   58.3036   49.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
   63.3025   63.3036   54.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
   62.5864   63.7971   55.2826 C   0  0  0  0  0  0  0  0  0  0  0  0
   69.0186   68.7971   60.2826 C   0  0  0  0  0  0  0  0  0  0  0  0
   68.3025   69.2905   61.5414 C   0  0  0  0  0  0  0  0  0  0  0  0
   74.7348   74.2905   66.5414 C   0  0  0  0  0  0  0  0  0  0  0  0
   74.0186   74.7839   67.8002 C   0  0  0  0  0  0  0  0  0  0  0  0
   80.4509   79.7839   72.8002 C   0  0  0  0  0  0  0  0  0  0  0  0
   79.7348   80.2773   74.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
   86.1671   85.2773   79.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
   85.4509   85.7707   80.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
   91.8832   90.7707   85.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
   91.1671   91.2642   86.5766 C   0  0  0  0  0  0  0  0  0  0  0  0
   97.5993   96.2642   91.5766 C   0  0  0  0  0  0  0  0  0  0  0  0
   96.8832   96.7576   92.8354 C   0  0  0  0  0  0  0  0  0  0  0  0
  103.3155  101.7576   97.8354 C   0  0  0  0  0  0  0  0  0  0  0  0
  102.5993  102.2510   99.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
  109.0316  107.2510  104.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
  108.3155  107.7444  105.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0
  5  4  2  0
  4  3  1  0
  3  2  2  0
  2  1  1  0
  1  6  2  0
  7  6  1  0
 13 12  1  0
 12 11  2  0
 11 10  1  0
 10  9  2  0
  9  8  1  0
  8 13  2  0
 14 13  1  0
 20 19  1  0
 19 18  2  0
 18 17  1  0
 17 16  2  0
 16 15  1  0
 15 20  2  0
 21 20  1  0
 23 22  2  0
 25 24  1  0
 27 25  1  0
 27 26  2  0
 28 27  1  0
 29 28  1  0
 31 30  1  0
 33 31  1  0
 33 32  2  0
 34 33  1  0
 35 34  1  0
 37 36  1  0
 39 38  1  0
 41 40  1  0
 43 42  1  0
 45 44  1  0
 47 46  1  0
 49 48  1  0
 51 50  1  0
 53 52  1  0
 55 54  1  0
 57 56  1  0
 59 58  1  0
M  END
>  <MOL_ID>
molbank-2023-M1719-s002-mod

>  <DOI>
10.3390/M1719

$$$$

File : molbank-2023-M1718-s003.mol

 78 85  0  0  1  0  0  0  0  0999 V2000
  -10.8301   -0.2853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0332   -0.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2368   -0.2853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8232    0.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4165    0.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6195    0.6428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0320    1.3567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4488    1.9399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7465    1.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4457   -0.7855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2707   -0.7855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7556   -0.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5403   -0.3733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5400   -1.1983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7553   -1.4528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9221   -1.0479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2734   -0.9476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9879   -1.3601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7023   -0.9476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7023   -0.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9879    0.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2734   -0.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5589    0.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5589    2.7649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5589    1.1149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1300    1.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8444    1.5274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8444    2.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1300    2.7649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4155    2.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4155    1.5274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4168    0.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0057    1.0019    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1288    0.7010    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8279   -0.4221    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9879   -2.1851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8100   -2.1851    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9879   -3.0072    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1657   -2.1851    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6825   -2.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9680   -2.7534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2535   -2.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2535   -1.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9680   -1.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6825   -1.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3969   -1.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3969    1.3716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3969   -0.2784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8259   -0.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1114    0.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1114    0.9591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8259    1.3716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5403    0.9591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5403    0.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8091    2.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6060    2.3896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4024    2.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8160    2.8892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2227    2.8892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0196    3.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6071    3.8173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1904    4.4006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8927    4.2298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1935    1.6752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3966    1.4615    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7555    1.9811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0634    1.5314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2771    0.7345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1224    0.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1992    2.3889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9680   -3.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1458   -3.5784    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9680   -4.4006    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7901   -3.5784    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5390   -1.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9501   -0.3914    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8270   -0.6923    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1280   -1.8154    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  1  5  1  0
  5  6  1  0
  4  6  1  0
  6  7  1  0
  2  7  1  0
  7  8  1  0
  7  9  1  0
  2 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 11  1  0
  3 16  2  0
 32 33  1  0
 32 34  1  0
 32 35  1  0
 20 32  1  0
 36 37  1  0
 36 38  1  0
 36 39  1  0
 18 36  1  0
 17 22  1  0
 18 17  2  0
 19 18  1  0
 20 19  2  0
 21 20  1  0
 22 21  2  0
 23 22  1  0
 25 23  1  0
 28 24  1  0
 27 25  1  0
 26 31  1  0
 27 26  2  0
 28 27  1  0
 29 28  2  0
 30 29  1  0
 31 30  2  0
 71 72  1  0
 71 73  1  0
 71 74  1  0
 41 71  1  0
 75 76  1  0
 75 77  1  0
 75 78  1  0
 43 75  1  0
 40 45  1  0
 41 40  2  0
 42 41  1  0
 43 42  2  0
 44 43  1  0
 45 44  2  0
 46 45  1  0
 48 46  1  0
 51 47  1  0
 50 48  1  0
 49 54  1  0
 50 49  2  0
 51 50  1  0
 52 51  2  0
 53 52  1  0
 54 53  2  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 55 59  1  0
 59 60  1  0
 58 60  1  0
 60 61  1  0
 56 61  1  0
 61 62  1  0
 61 63  1  0
 56 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 65  1  0
 57 47  1  0
 57 70  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  32  33  34  35
M  SBL   1  1  22
M  SMT   1 CF3
M  SBV   1  22    0.7145   -0.4125
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  4  36  37  38  39
M  SBL   2  1  26
M  SMT   2 CF3
M  SBV   2  26    0.0000    0.8250
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  4  71  72  73  74
M  SBL   3  1  46
M  SMT   3 CF3
M  SBV   3  46    0.0000    0.8250
M  STY  1   4 SUP
M  SLB  1   4   4
M  SAL   4  4  75  76  77  78
M  SBL   4  1  50
M  SMT   4 CF3
M  SBV   4  50    0.7145   -0.4125
M  STY  1   5 DAT
M  SLB  1   5   5
M  SDT   5 Text
M  SDD   5   -10.7901   -2.7820    DA    ALL  1       5
M  SED   5 8
M  STY  1   6 DAT
M  SLB  1   6   6
M  SDT   6 Text
M  SDD   6    -7.7258    0.0562    DA    ALL  1       5
M  SED   6 +
M  STY  1   7 DAT
M  SLB  1   7   7
M  SDT   7 Text
M  SDD   7    -4.4611   -4.7156    DA    ALL  1       5
M  SED   7 4a; n = 1	4b; n = 0
M  STY  1   8 DAT
M  SLB  1   8   8
M  SDT   8 Text
M  SDD   8     9.4887   -4.8874    DA    ALL  1       5
M  SED   8 9
M  STY  1   9 DAT
M  SLB  1   9   9
M  SDT   9 Text
M  SDD   9     0.8608    1.2256    DA    ALL  1       5
M  SED   9 reductive	amination
M  STY  1  10 DAT
M  SLB  1  10  10
M  SDT  10 Text
M  SDD  10     1.6041   -2.1689    DA    ALL  1       5
M  SED  10 n = 0, 1
M  STY  1  11 DAT
M  SLB  1  11  11
M  SDT  11 Text
M  SDD  11    -2.2697   -0.0307    DA    ALL  1       5
M  SED  11 n
M  STY  1  12 DAT
M  SLB  1  12  12
M  SDT  12 Text
M  SDD  12    10.6862   -1.4240    DA    ALL  1       5
M  SED  12 n
M  STY  1  13 GEN
M  SLB  1  13  13
M  SAL  13  1  46
M  SBL  13  1  57
M  SDI  13  4   10.5619   -0.8836   10.5619   -1.3455
M  SDI  13  4   10.2503   -1.3455   10.2503   -0.8836
M  STY  1  14 GEN
M  SLB  1  14  14
M  SAL  14  1  23
M  SBL  14  1  33
M  SDI  14  4   -2.7055    0.0479   -2.7055    0.5098
M  SDI  14  4   -2.3940    0.5098   -2.3940    0.0479
M  END
>  <MOL_ID>
molbank-2023-M1718-s003

>  <DOI>
10.3390/M1718

$$$$

File : molbank-2023-M1718-s003-mod.mol

 78 85  0  0  1  0  0  0  0  0999 V2000
    1.9505    1.3704    1.3277 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4382    1.8901   -0.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0295    1.4440   -0.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0156   -0.0691   -0.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0199   -0.1654    1.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5341   -0.4232   -0.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1024    0.8496   -1.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6303    0.9075   -0.9659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5782    0.9805   -2.4507 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7001    3.3648   -0.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1485    3.6034   -0.4202 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4495    4.8562   -1.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2729    5.7439   -0.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8759    4.7186    0.8157 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7261    3.6878    0.9381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0110    2.1451   -0.0502 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4931   15.8132    8.6222 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7874   16.2986    8.6130 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4456   16.5345    9.8054 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8092   16.2860   11.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5130   15.8056   11.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8568   15.5642    9.8240 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4457   15.0355    9.8341 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5203   10.7718    9.8103 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4729   13.5707    9.8259 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0594   13.5168    9.8482 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2736   12.8482    9.8330 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2972   11.4533    9.8252 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1063   10.7439    9.8328 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8992   11.4191    9.8422 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8759   12.8010    9.8557 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5266   16.5437   12.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8123   17.0276   12.0423 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.8161   17.4911   13.0520 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.6175   15.3518   13.0339 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.4809   16.5700    7.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2325   17.8890    6.9082 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.8586   16.3808    7.4566 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.9957   15.6921    6.3277 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.6864   26.6162   23.7441 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0659   25.2995   23.9261 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3627   24.5082   22.8322 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2790   25.0333   21.5562 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8943   26.3485   21.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6031   27.1414   22.4682 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1888   28.5767   22.2697 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6443   31.0754   22.3008 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.3769   29.4338   22.2805 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.9886   31.3779   21.9314 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2434   30.8175   22.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3734   31.6357   22.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2344   33.0048   21.9568 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9780   33.5561   21.7818 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8586   32.7457   21.7720 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2666   32.1193   21.9838 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1261   31.0778   22.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8295   31.9365   22.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9575   32.6612   23.6703 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3947   32.8440   23.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3195   32.1722   24.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3565   30.7014   23.7044 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7178   30.0399   23.9288 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2150   29.8516   24.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0718   29.9108   21.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8270   30.4262   19.8566 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.0034   29.3657   18.8476 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6847   29.2677   18.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0366   30.6592   18.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4567   30.9679   19.7357 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7792   32.6605   21.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.1567   24.7269   25.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9220   24.1757   25.6761 F   0  0  0  0  0  0  0  0  0  0  0  0
   26.1387   23.7309   25.3483 F   0  0  0  0  0  0  0  0  0  0  0  0
   25.4938   25.7424   26.2184 F   0  0  0  0  0  0  0  0  0  0  0  0
   25.6020   24.1705   20.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9574   22.8890   20.7978 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.4806   24.0866   19.5313 F   0  0  0  0  0  0  0  0  0  0  0  0
   26.6678   24.7350   19.6546 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  1  5  1  0
  5  6  1  0
  4  6  1  0
  6  7  1  0
  2  7  1  0
  7  8  1  0
  7  9  1  0
  2 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 11  1  0
  3 16  2  0
 32 33  1  0
 32 34  1  0
 32 35  1  0
 20 32  1  0
 36 37  1  0
 36 38  1  0
 36 39  1  0
 18 36  1  0
 17 22  1  0
 18 17  2  0
 19 18  1  0
 20 19  2  0
 21 20  1  0
 22 21  2  0
 23 22  1  0
 25 23  1  0
 28 24  1  0
 27 25  1  0
 26 31  1  0
 27 26  2  0
 28 27  1  0
 29 28  2  0
 30 29  1  0
 31 30  2  0
 71 72  1  0
 71 73  1  0
 71 74  1  0
 41 71  1  0
 75 76  1  0
 75 77  1  0
 75 78  1  0
 43 75  1  0
 40 45  1  0
 41 40  2  0
 42 41  1  0
 43 42  2  0
 44 43  1  0
 45 44  2  0
 46 45  1  0
 48 46  1  0
 51 47  1  0
 50 48  1  0
 49 54  1  0
 50 49  2  0
 51 50  1  0
 52 51  2  0
 53 52  1  0
 54 53  2  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 55 59  1  0
 59 60  1  0
 58 60  1  0
 60 61  1  0
 56 61  1  0
 61 62  1  0
 61 63  1  0
 56 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 65  1  0
 57 47  1  0
 57 70  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  32  33  34  35
M  SBL   1  1  22
M  SMT   1 CF3
M  SBV   1  22    0.7145   -0.4125
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  4  36  37  38  39
M  SBL   2  1  26
M  SMT   2 CF3
M  SBV   2  26    0.0000    0.8250
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  4  71  72  73  74
M  SBL   3  1  46
M  SMT   3 CF3
M  SBV   3  46    0.0000    0.8250
M  STY  1   4 SUP
M  SLB  1   4   4
M  SAL   4  4  75  76  77  78
M  SBL   4  1  50
M  SMT   4 CF3
M  SBV   4  50    0.7145   -0.4125
M  STY  1   5 DAT
M  SLB  1   5   5
M  SDT   5 Text
M  SDD   5   -10.7901   -2.7820    DA    ALL  1       5
M  SED   5 8
M  STY  1   6 DAT
M  SLB  1   6   6
M  SDT   6 Text
M  SDD   6    -7.7258    0.0562    DA    ALL  1       5
M  SED   6 +
M  STY  1   7 DAT
M  SLB  1   7   7
M  SDT   7 Text
M  SDD   7    -4.4611   -4.7156    DA    ALL  1       5
M  SED   7 4a; n = 1	4b; n = 0
M  STY  1   8 DAT
M  SLB  1   8   8
M  SDT   8 Text
M  SDD   8     9.4887   -4.8874    DA    ALL  1       5
M  SED   8 9
M  STY  1   9 DAT
M  SLB  1   9   9
M  SDT   9 Text
M  SDD   9     0.8608    1.2256    DA    ALL  1       5
M  SED   9 reductive	amination
M  STY  1  10 DAT
M  SLB  1  10  10
M  SDT  10 Text
M  SDD  10     1.6041   -2.1689    DA    ALL  1       5
M  SED  10 n = 0, 1
M  STY  1  11 DAT
M  SLB  1  11  11
M  SDT  11 Text
M  SDD  11    -2.2697   -0.0307    DA    ALL  1       5
M  SED  11 n
M  STY  1  12 DAT
M  SLB  1  12  12
M  SDT  12 Text
M  SDD  12    10.6862   -1.4240    DA    ALL  1       5
M  SED  12 n
M  STY  1  13 GEN
M  SLB  1  13  13
M  SAL  13  1  46
M  SBL  13  1  57
M  SDI  13  4   10.5619   -0.8836   10.5619   -1.3455
M  SDI  13  4   10.2503   -1.3455   10.2503   -0.8836
M  STY  1  14 GEN
M  SLB  1  14  14
M  SAL  14  1  23
M  SBL  14  1  33
M  SDI  14  4   -2.7055    0.0479   -2.7055    0.5098
M  SDI  14  4   -2.3940    0.5098   -2.3940    0.0479
M  END
>  <MOL_ID>
molbank-2023-M1718-s003-mod

>  <DOI>
10.3390/M1718

$$$$

File : molbank-2023-M1718-s002.mol

156161  0  0  0  0  0  0  0  0999 V2000
   12.3852    2.9210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6707    2.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9563    2.9210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9563    3.7460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6707    4.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3852    3.7460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0997    4.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0997    6.6335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0997    4.9835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5286    4.9835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8141    5.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8141    6.2210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5286    6.6335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2431    6.2210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2431    5.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2418    4.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6529    4.8705    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.5298    4.5696    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8307    3.4465    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.6707    1.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8486    1.6835    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.6707    0.8614    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.4929    1.6835    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3675    3.7460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0819    3.3335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7964    3.7460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7964    4.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0819    4.9835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3675    4.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6530    4.9835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6530    5.8085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5109    4.9835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0998    5.6955    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2229    5.3946    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9220    4.2715    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0819    2.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9041    2.5085    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0819    1.6864    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2598    2.5085    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8589    3.2643    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4300    3.2643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1444    3.6768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1444    4.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4300    4.9143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7155    4.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7155    3.6768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8589    4.9143    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -8.8589    5.7364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5709    4.5032    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.5836    2.9176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8692    2.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1547    2.9176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1547    3.7426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8692    4.1551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5836    3.7426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2981    4.1551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2981    4.9801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7271    4.9801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0126    5.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0126    6.2176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7271    6.6301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4415    6.2176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4415    5.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5598    4.1551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1487    4.8671    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2718    4.5662    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9708    3.4432    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8692    1.6801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470    1.6801    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8692    0.8580    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6913    1.6801    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2981    6.6301    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.2981    7.4523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5861    6.2191    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.5106   -4.2715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2226   -4.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9346   -4.2715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9346   -3.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2226   -3.0383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5106   -3.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2014   -3.0383    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6466   -3.0383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2355   -2.3263    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3585   -2.6272    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0576   -3.7503    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2226   -5.5047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0447   -5.5047    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2226   -6.3268    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4004   -5.5047    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7856   -5.1624    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2146   -5.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5001   -4.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5001   -3.9249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2146   -3.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9290   -3.9249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9290   -4.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7856   -3.5124    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.7856   -2.6903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0736   -3.9235    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.5956   -5.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5956   -5.9158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8836   -6.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1716   -5.9158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1716   -5.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8836   -4.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8836   -3.8604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3076   -3.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5956   -3.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5956   -2.6272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3076   -2.2162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0196   -2.6272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0196   -3.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4597   -6.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0486   -5.6149    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.7477   -6.7379    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.8707   -7.0388    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.3076   -6.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8965   -7.0388    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.0196   -6.7379    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.7187   -5.6149    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.8836   -2.2162    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.1716   -1.8051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8836   -3.0383    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  -13.8139   -4.5648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8139   -5.3898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0995   -5.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3852   -5.3898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3852   -4.5648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0995   -4.1523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6708   -4.1523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9560   -4.5648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6708   -3.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9560   -5.3898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2416   -5.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5273   -5.3898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5273   -4.5648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2416   -4.1523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9560   -2.9148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9560   -2.0898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6708   -1.6773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3852   -2.0898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3852   -2.9148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0995   -3.3273    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
  -13.8139   -2.9148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0995   -4.1523    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  -13.0995   -6.6273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9245   -6.6273    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0995   -7.4523    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2745   -6.6273    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5287   -4.1523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1162   -3.4379    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2431   -3.7398    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9412   -4.8666    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2416   -3.3273    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -9.5297   -2.9162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9536   -2.9162    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
  4 16  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
  2 20  1  0
  1  6  1  0
  2  1  2  0
  3  2  1  0
  4  3  2  0
  5  4  1  0
  6  5  2  0
  7  6  1  0
  9  7  1  0
 12  8  1  0
 11  9  1  0
 10 15  1  0
 11 10  2  0
 12 11  1  0
 13 12  2  0
 14 13  1  0
 15 14  2  0
 32 33  1  0
 32 34  1  0
 32 35  1  0
 27 32  1  0
 36 37  1  0
 36 38  1  0
 36 39  1  0
 25 36  1  0
 24 29  1  0
 25 24  2  0
 26 25  1  0
 27 26  2  0
 28 27  1  0
 29 28  2  0
 30 29  1  0
 31 30  1  0
 47 48  2  0
 47 49  1  0
 43 47  1  0
 42 40  1  0
 41 46  1  0
 42 41  2  0
 43 42  1  0
 44 43  2  0
 45 44  1  0
 46 45  2  0
 64 65  1  0
 64 66  1  0
 64 67  1  0
 53 64  1  0
 68 69  1  0
 68 70  1  0
 68 71  1  0
 51 68  1  0
 72 73  2  0
 72 74  1  0
 60 72  1  0
 50 55  1  0
 51 50  2  0
 52 51  1  0
 53 52  2  0
 54 53  1  0
 55 54  2  0
 56 55  1  0
 57 56  1  0
 59 57  1  0
 58 63  1  0
 59 58  2  0
 60 59  1  0
 61 60  2  0
 62 61  1  0
 63 62  2  0
 82 83  1  0
 82 84  1  0
 82 85  1  0
 78 82  1  0
 86 87  1  0
 86 88  1  0
 86 89  1  0
 76 86  1  0
 75 80  1  0
 76 75  2  0
 77 76  1  0
 78 77  2  0
 79 78  1  0
 80 79  2  0
 80 81  1  0
 97 98  2  0
 97 99  1  0
 93 97  1  0
 92 90  1  0
 91 96  1  0
 92 91  2  0
 93 92  1  0
 94 93  2  0
 95 94  1  0
 96 95  2  0
113114  1  0
113115  1  0
113116  1  0
103113  1  0
117118  1  0
117119  1  0
117120  1  0
101117  1  0
121122  2  0
121123  1  0
109121  1  0
100105  1  0
101100  2  0
102101  1  0
103102  2  0
104103  1  0
105104  2  0
108106  1  0
107112  1  0
108107  2  0
109108  1  0
110109  2  0
111110  1  0
112111  2  0
105106  1  0
143144  2  0
143145  1  0
142143  1  0
146147  1  0
146148  1  0
146149  1  0
126146  1  0
150151  1  0
150152  1  0
150153  1  0
124150  1  0
154155  2  0
154156  1  0
137154  1  0
124125  2  0
125126  1  0
126127  2  0
127128  1  0
128129  2  0
129124  1  0
128130  1  0
130131  1  0
130132  1  0
131133  2  0
133134  1  0
134135  2  0
135136  1  0
136137  2  0
137131  1  0
132138  2  0
138139  1  0
139140  2  0
140141  1  0
141142  2  0
142132  1  0
M  CHG  8  47   1  49  -1  72   1  74  -1  97   1  99  -1 121   1 123  -1
M  CHG  4 143   1 145  -1 154   1 156  -1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  16  17  18  19
M  SBL   1  1   4
M  SMT   1 CF3
M  SBV   1   4    0.7145   -0.4125
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  4  20  21  22  23
M  SBL   2  1   8
M  SMT   2 CF3
M  SBV   2   8    0.0000    0.8250
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  4  32  33  34  35
M  SBL   3  1  28
M  SMT   3 CF3
M  SBV   3  28    0.7145   -0.4125
M  STY  1   4 SUP
M  SLB  1   4   4
M  SAL   4  4  36  37  38  39
M  SBL   4  1  32
M  SMT   4 CF3
M  SBV   4  32    0.0000    0.8250
M  STY  1   5 SUP
M  SLB  1   5   5
M  SAL   5  3  47  48  49
M  SBL   5  1  43
M  SMT   5 NO2
M  SBV   5  43    0.7145   -0.4125
M  STY  1   6 SUP
M  SLB  1   6   6
M  SAL   6  4  64  65  66  67
M  SBL   6  1  54
M  SMT   6 CF3
M  SBV   6  54    0.7145   -0.4125
M  STY  1   7 SUP
M  SLB  1   7   7
M  SAL   7  4  68  69  70  71
M  SBL   7  1  58
M  SMT   7 CF3
M  SBV   7  58    0.0000    0.8250
M  STY  1   8 SUP
M  SLB  1   8   8
M  SAL   8  3  72  73  74
M  SBL   8  1  61
M  SMT   8 NO2
M  SBV   8  61    0.7145   -0.4125
M  STY  1   9 SUP
M  SLB  1   9   9
M  SAL   9  4  82  83  84  85
M  SBL   9  1  80
M  SMT   9 CF3
M  SBV   9  80    0.7120   -0.4111
M  STY  1  10 SUP
M  SLB  1  10  10
M  SAL  10  4  86  87  88  89
M  SBL  10  1  84
M  SMT  10 CF3
M  SBV  10  84    0.0000    0.8221
M  STY  1  11 SUP
M  SLB  1  11  11
M  SAL  11  3  97  98  99
M  SBL  11  1  94
M  SMT  11 NO2
M  SBV  11  94    0.7145   -0.4125
M  STY  1  12 SUP
M  SLB  1  12  12
M  SAL  12  4 113 114 115 116
M  SBL  12  1 105
M  SMT  12 CF3
M  SBV  12 105    0.7120    0.4111
M  STY  1  13 SUP
M  SLB  1  13  13
M  SAL  13  4 117 118 119 120
M  SBL  13  1 109
M  SMT  13 CF3
M  SBV  13 109   -0.7120    0.4111
M  STY  1  14 SUP
M  SLB  1  14  14
M  SAL  14  3 121 122 123
M  SBL  14  1 112
M  SMT  14 NO2
M  SBV  14 112    0.7120   -0.4111
M  STY  1  15 SUP
M  SLB  1  15  15
M  SAL  15  3 143 144 145
M  SBL  15  1 129
M  SMT  15 NO2
M  SBV  15 129    0.7144    0.4125
M  STY  1  16 SUP
M  SLB  1  16  16
M  SAL  16  4 146 147 148 149
M  SBL  16  1 133
M  SMT  16 CF3
M  SBV  16 133    0.0000    0.8250
M  STY  1  17 SUP
M  SLB  1  17  17
M  SAL  17  4 150 151 152 153
M  SBL  17  1 137
M  SMT  17 CF3
M  SBV  17 137    0.7148   -0.4125
M  STY  1  18 SUP
M  SLB  1  18  18
M  SAL  18  3 154 155 156
M  SBL  18  1 140
M  SMT  18 NO2
M  SBV  18 140    0.0000   -0.8250
M  STY  1  19 DAT
M  SLB  1  19  19
M  SDT  19 Text
M  SDD  19    12.0297    0.2960    DA    ALL  1       5
M  SED  19 4a
M  STY  1  20 DAT
M  SLB  1  20  20
M  SDT  20 Text
M  SDD  20   -13.2118    1.2127    DA    ALL  1       5
M  SED  20 2
M  STY  1  21 DAT
M  SLB  1  21  21
M  SDT  21 Text
M  SDD  21   -10.7522    3.9248    DA    ALL  1       5
M  SED  21 +
M  STY  1  22 DAT
M  SLB  1  22  22
M  SDT  22 Text
M  SDD  22    -8.3861    1.2127    DA    ALL  1       5
M  SED  22 1
M  STY  1  23 DAT
M  SLB  1  23  23
M  SDT  23 Text
M  SDD  23     1.3899    0.2960    DA    ALL  1       5
M  SED  23 3
M  STY  1  24 DAT
M  SLB  1  24  24
M  SDT  24 Text
M  SDD  24    -1.3524   -7.9071    DA    ALL  1       5
M  SED  24 5
M  STY  1  25 DAT
M  SLB  1  25  25
M  SDT  25 Text
M  SDD  25     1.0213   -4.5019    DA    ALL  1       5
M  SED  25 +
M  STY  1  26 DAT
M  SLB  1  26  26
M  SDT  26 Text
M  SDD  26     3.2585   -7.9071    DA    ALL  1       5
M  SED  26 1
M  STY  1  27 DAT
M  SLB  1  27  27
M  SDT  27 Text
M  SDD  27    13.1060   -7.9071    DA    ALL  1       5
M  SED  27 6
M  STY  1  28 DAT
M  SLB  1  28  28
M  SDT  28 Text
M  SDD  28   -12.4993   -7.9071    DA    ALL  1       5
M  SED  28 7
M  STY  1  29 DAT
M  SLB  1  29  29
M  SDT  29 Text
M  SDD  29    -8.1719   -2.4569    DA    ALL  1       5
M  SED  29 DMF	K2CO3, NaOH	72 h, 25°C
M  STY  1  30 DAT
M  SLB  1  30  30
M  SDT  30 Text
M  SDD  30     5.3086    5.0779    DA    ALL  1       5
M  SED  30 EtOH, Pd-C	6 h, 25°C
M  STY  1  31 DAT
M  SLB  1  31  31
M  SDT  31 Text
M  SDD  31    -5.7781    5.2331    DA    ALL  1       5
M  SED  31 K2CO3, DMF	72 h, 25°C
M  STY  1  32 DAT
M  SLB  1  32  32
M  SDT  32 Text
M  SDD  32     5.9004   -2.4569    DA    ALL  1       5
M  SED  32 DMF	K2CO3, NaOH	72 h, 25°C
M  STY  1  33 DAT
M  SLB  1  33  33
M  SDT  33 Text
M  SDD  33     6.0598   -0.5991    DA    ALL  1       5
M  END
>  <MOL_ID>
molbank-2023-M1718-s002

>  <DOI>
10.3390/M1718

$$$$

File : molbank-2023-M1718-s002-mod.mol

156161  0  0  0  0  0  0  0  0999 V2000
    4.3742    6.1451   -1.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6685    6.6305   -1.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3267    6.8665   -0.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6903    6.6179    1.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3942    6.1375    1.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7380    5.8961   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3268    5.3674    0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4014    1.1038   -0.0145 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3540    3.9027    0.0011 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0595    3.8487    0.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1548    3.1801    0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1784    1.7852    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0126    1.0758    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2196    1.7510    0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2430    3.1329    0.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4077    6.8757    2.4823 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6934    7.3595    2.2175 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6972    7.8230    3.2272 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4986    5.6837    3.2091 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3621    6.9019   -2.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1137    8.2209   -2.9166 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7397    6.7127   -2.3682 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8768    6.0240   -3.4972 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.0242   17.8998   11.6252 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7488   17.3680   11.6648 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4731   16.1836   11.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4728   15.5311   10.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7468   16.0656   10.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0238   17.2472   10.9282 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4141   17.8272   10.8847 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1979   17.3052   12.0120 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1721   14.2403    9.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8257   13.9075    9.7768 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.4323   14.3941    8.2272 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.9790   13.2209   10.1097 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.6590   18.0796   12.4242 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0058   18.9764   11.5720 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.7397   17.1426   12.9083 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.2196   18.7803   13.4975 F   0  0  0  0  0  0  0  0  0  0  0  0
   27.7534   27.9936   18.5206 F   0  0  0  0  0  0  0  0  0  0  0  0
   25.3843   27.9759   18.5423 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5932   27.3014   18.5275 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6123   25.9168   18.5204 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4250   25.2099   18.5279 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2182   25.8846   18.5373 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1979   27.2667   18.5498 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9039   25.1943   18.5042 N   0  3  0  0  0  0  0  0  0  0  0  0
   27.9204   23.9764   18.4975 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.9503   25.8176   18.4975 O   0  5  0  0  0  0  0  0  0  0  0  0
   39.9724   39.1272   25.8897 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.3128   39.4649   25.8837 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.0170   39.5203   27.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.3805   39.2389   28.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.0388   38.9063   28.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.3360   38.8454   27.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8745   38.4777   27.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.7357   37.0255   26.9567 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.3328   37.2472   26.9251 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4659   36.4441   26.9376 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.3333   35.0611   26.9315 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0764   34.4896   26.9131 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9503   35.2923   26.8949 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0785   36.6690   26.9066 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.1481   39.2998   29.5618 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.4747   39.6594   29.3013 F   0  0  0  0  0  0  0  0  0  0  0  0
   41.5642   40.2507   30.4055 F   0  0  0  0  0  0  0  0  0  0  0  0
   42.1179   38.0457   30.1811 F   0  0  0  0  0  0  0  0  0  0  0  0
   42.0066   39.7721   24.5816 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.9012   41.1402   24.3086 F   0  0  0  0  0  0  0  0  0  0  0  0
   43.3567   39.4184   24.6778 F   0  0  0  0  0  0  0  0  0  0  0  0
   41.4059   39.0430   23.5498 F   0  0  0  0  0  0  0  0  0  0  0  0
   37.5380   34.2013   26.9453 N   0  3  0  0  0  0  0  0  0  0  0  0
   37.4229   32.9936   27.0527 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.6443   34.7016   26.8492 O   0  5  0  0  0  0  0  0  0  0  0  0
   49.6549   49.6036   36.5991 C   0  0  0  0  0  0  0  0  0  0  0  0
   50.8423   50.3088   36.5916 C   0  0  0  0  0  0  0  0  0  0  0  0
   52.0491   49.6337   36.5764 C   0  0  0  0  0  0  0  0  0  0  0  0
   52.0715   48.2511   36.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
   50.8878   47.5397   36.5763 C   0  0  0  0  0  0  0  0  0  0  0  0
   49.6738   48.2147   36.5915 C   0  0  0  0  0  0  0  0  0  0  0  0
   48.4747   47.4983   36.5996 N   0  0  0  0  0  0  0  0  0  0  0  0
   53.3890   47.5197   36.5528 C   0  0  0  0  0  0  0  0  0  0  0  0
   53.1566   46.1402   36.5480 F   0  0  0  0  0  0  0  0  0  0  0  0
   54.1061   47.8758   35.4055 F   0  0  0  0  0  0  0  0  0  0  0  0
   54.1275   47.8642   37.6900 F   0  0  0  0  0  0  0  0  0  0  0  0
   50.8229   51.8156   36.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
   49.4981   52.2648   36.6149 F   0  0  0  0  0  0  0  0  0  0  0  0
   51.4872   52.2843   37.7384 F   0  0  0  0  0  0  0  0  0  0  0  0
   51.4654   52.2966   35.4540 F   0  0  0  0  0  0  0  0  0  0  0  0
   62.6830   61.3138   42.7615 F   0  0  0  0  0  0  0  0  0  0  0  0
   60.3138   61.2961   42.7832 C   0  0  0  0  0  0  0  0  0  0  0  0
   61.5227   60.6216   42.7685 C   0  0  0  0  0  0  0  0  0  0  0  0
   61.5418   59.2370   42.7613 C   0  0  0  0  0  0  0  0  0  0  0  0
   60.3546   58.5301   42.7688 C   0  0  0  0  0  0  0  0  0  0  0  0
   59.1477   59.2048   42.7782 C   0  0  0  0  0  0  0  0  0  0  0  0
   59.1275   60.5869   42.7907 C   0  0  0  0  0  0  0  0  0  0  0  0
   62.8334   58.5145   42.7451 N   0  3  0  0  0  0  0  0  0  0  0  0
   62.8500   57.2966   42.7384 O   0  0  0  0  0  0  0  0  0  0  0  0
   63.8799   59.1378   42.7384 O   0  5  0  0  0  0  0  0  0  0  0  0
   73.4281   72.5299   51.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
   72.2425   73.1879   51.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
   71.1163   72.4703   51.7852 C   0  0  0  0  0  0  0  0  0  0  0  0
   71.1732   71.0921   51.8844 C   0  0  0  0  0  0  0  0  0  0  0  0
   72.3539   70.4272   51.6182 C   0  0  0  0  0  0  0  0  0  0  0  0
   73.4887   71.1454   51.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
   74.6866   70.4765   50.9987 N   0  0  0  0  0  0  0  0  0  0  0  0
   75.2384   68.3799   52.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
   74.7171   69.0799   50.9792 C   0  0  0  0  0  0  0  0  0  0  0  0
   74.2313   68.3880   49.8765 C   0  0  0  0  0  0  0  0  0  0  0  0
   74.2630   67.0077   49.8607 C   0  0  0  0  0  0  0  0  0  0  0  0
   74.7776   66.3138   50.9408 C   0  0  0  0  0  0  0  0  0  0  0  0
   75.2618   66.9990   52.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
   69.9434   70.3144   52.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
   68.8799   71.1986   52.4871 F   0  0  0  0  0  0  0  0  0  0  0  0
   69.6111   69.4200   51.2537 F   0  0  0  0  0  0  0  0  0  0  0  0
   70.1978   69.6026   53.4541 F   0  0  0  0  0  0  0  0  0  0  0  0
   72.1759   74.6897   51.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
   71.8170   75.0499   50.0167 F   0  0  0  0  0  0  0  0  0  0  0  0
   71.2216   75.1787   52.2185 F   0  0  0  0  0  0  0  0  0  0  0  0
   73.4274   75.2347   51.6266 F   0  0  0  0  0  0  0  0  0  0  0  0
   73.6801   69.1299   48.7203 N   0  3  0  0  0  0  0  0  0  0  0  0
   73.1785   68.5234   47.7907 O   0  0  0  0  0  0  0  0  0  0  0  0
   73.7280   70.3467   48.6985 O   0  5  0  0  0  0  0  0  0  0  0  0
   82.3672   85.9223   60.5797 C   0  0  0  0  0  0  0  0  0  0  0  0
   83.2925   86.8964   60.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
   84.6451   86.6458   60.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
   85.0761   85.4215   60.8659 C   0  0  0  0  0  0  0  0  0  0  0  0
   84.1493   84.4407   61.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
   82.7915   84.6938   61.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
   84.5821   83.1999   61.6734 N   0  0  0  0  0  0  0  0  0  0  0  0
   83.6481   82.2141   62.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
   85.9491   82.9450   61.8184 C   0  0  0  0  0  0  0  0  0  0  0  0
   83.3460   81.2073   61.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
   82.4231   80.2347   61.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
   81.8001   80.2624   62.6630 C   0  0  0  0  0  0  0  0  0  0  0  0
   82.0986   81.2635   63.5696 C   0  0  0  0  0  0  0  0  0  0  0  0
   83.0241   82.2360   63.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
   86.5530   83.0736   63.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
   87.9036   82.8204   63.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
   88.6543   82.4394   62.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
   88.0561   82.3103   60.8651 C   0  0  0  0  0  0  0  0  0  0  0  0
   86.7054   82.5567   60.7193 C   0  0  0  0  0  0  0  0  0  0  0  0
   86.0649   82.4129   59.3926 N   0  3  0  0  0  0  0  0  0  0  0  0
   86.7014   81.9683   58.4541 O   0  0  0  0  0  0  0  0  0  0  0  0
   84.9015   82.7392   59.2394 O   0  5  0  0  0  0  0  0  0  0  0  0
   85.6497   87.7103   60.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
   86.0063   87.5802   58.6893 F   0  0  0  0  0  0  0  0  0  0  0  0
   85.0871   88.9733   60.2493 F   0  0  0  0  0  0  0  0  0  0  0  0
   86.7882   87.5657   60.8359 F   0  0  0  0  0  0  0  0  0  0  0  0
   80.8943   86.2001   60.4228 C   0  0  0  0  0  0  0  0  0  0  0  0
   80.7141   87.4985   59.9341 F   0  0  0  0  0  0  0  0  0  0  0  0
   80.3398   85.2824   59.5242 F   0  0  0  0  0  0  0  0  0  0  0  0
   80.2618   86.0773   61.6646 F   0  0  0  0  0  0  0  0  0  0  0  0
   83.3471   83.3037   64.2198 N   0  3  0  0  0  0  0  0  0  0  0  0
   82.8768   83.2670   65.3427 O   0  0  0  0  0  0  0  0  0  0  0  0
   84.0831   84.2191   63.8974 O   0  5  0  0  0  0  0  0  0  0  0  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
  4 16  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
  2 20  1  0
  1  6  1  0
  2  1  2  0
  3  2  1  0
  4  3  2  0
  5  4  1  0
  6  5  2  0
  7  6  1  0
  9  7  1  0
 12  8  1  0
 11  9  1  0
 10 15  1  0
 11 10  2  0
 12 11  1  0
 13 12  2  0
 14 13  1  0
 15 14  2  0
 32 33  1  0
 32 34  1  0
 32 35  1  0
 27 32  1  0
 36 37  1  0
 36 38  1  0
 36 39  1  0
 25 36  1  0
 24 29  1  0
 25 24  2  0
 26 25  1  0
 27 26  2  0
 28 27  1  0
 29 28  2  0
 30 29  1  0
 31 30  1  0
 47 48  2  0
 47 49  1  0
 43 47  1  0
 42 40  1  0
 41 46  1  0
 42 41  2  0
 43 42  1  0
 44 43  2  0
 45 44  1  0
 46 45  2  0
 64 65  1  0
 64 66  1  0
 64 67  1  0
 53 64  1  0
 68 69  1  0
 68 70  1  0
 68 71  1  0
 51 68  1  0
 72 73  2  0
 72 74  1  0
 60 72  1  0
 50 55  1  0
 51 50  2  0
 52 51  1  0
 53 52  2  0
 54 53  1  0
 55 54  2  0
 56 55  1  0
 57 56  1  0
 59 57  1  0
 58 63  1  0
 59 58  2  0
 60 59  1  0
 61 60  2  0
 62 61  1  0
 63 62  2  0
 82 83  1  0
 82 84  1  0
 82 85  1  0
 78 82  1  0
 86 87  1  0
 86 88  1  0
 86 89  1  0
 76 86  1  0
 75 80  1  0
 76 75  2  0
 77 76  1  0
 78 77  2  0
 79 78  1  0
 80 79  2  0
 80 81  1  0
 97 98  2  0
 97 99  1  0
 93 97  1  0
 92 90  1  0
 91 96  1  0
 92 91  2  0
 93 92  1  0
 94 93  2  0
 95 94  1  0
 96 95  2  0
113114  1  0
113115  1  0
113116  1  0
103113  1  0
117118  1  0
117119  1  0
117120  1  0
101117  1  0
121122  2  0
121123  1  0
109121  1  0
100105  1  0
101100  2  0
102101  1  0
103102  2  0
104103  1  0
105104  2  0
108106  1  0
107112  1  0
108107  2  0
109108  1  0
110109  2  0
111110  1  0
112111  2  0
105106  1  0
143144  2  0
143145  1  0
142143  1  0
146147  1  0
146148  1  0
146149  1  0
126146  1  0
150151  1  0
150152  1  0
150153  1  0
124150  1  0
154155  2  0
154156  1  0
137154  1  0
124125  2  0
125126  1  0
126127  2  0
127128  1  0
128129  2  0
129124  1  0
128130  1  0
130131  1  0
130132  1  0
131133  2  0
133134  1  0
134135  2  0
135136  1  0
136137  2  0
137131  1  0
132138  2  0
138139  1  0
139140  2  0
140141  1  0
141142  2  0
142132  1  0
M  CHG  8  47   1  49  -1  72   1  74  -1  97   1  99  -1 121   1 123  -1
M  CHG  4 143   1 145  -1 154   1 156  -1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  16  17  18  19
M  SBL   1  1   4
M  SMT   1 CF3
M  SBV   1   4    0.7145   -0.4125
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  4  20  21  22  23
M  SBL   2  1   8
M  SMT   2 CF3
M  SBV   2   8    0.0000    0.8250
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  4  32  33  34  35
M  SBL   3  1  28
M  SMT   3 CF3
M  SBV   3  28    0.7145   -0.4125
M  STY  1   4 SUP
M  SLB  1   4   4
M  SAL   4  4  36  37  38  39
M  SBL   4  1  32
M  SMT   4 CF3
M  SBV   4  32    0.0000    0.8250
M  STY  1   5 SUP
M  SLB  1   5   5
M  SAL   5  3  47  48  49
M  SBL   5  1  43
M  SMT   5 NO2
M  SBV   5  43    0.7145   -0.4125
M  STY  1   6 SUP
M  SLB  1   6   6
M  SAL   6  4  64  65  66  67
M  SBL   6  1  54
M  SMT   6 CF3
M  SBV   6  54    0.7145   -0.4125
M  STY  1   7 SUP
M  SLB  1   7   7
M  SAL   7  4  68  69  70  71
M  SBL   7  1  58
M  SMT   7 CF3
M  SBV   7  58    0.0000    0.8250
M  STY  1   8 SUP
M  SLB  1   8   8
M  SAL   8  3  72  73  74
M  SBL   8  1  61
M  SMT   8 NO2
M  SBV   8  61    0.7145   -0.4125
M  STY  1   9 SUP
M  SLB  1   9   9
M  SAL   9  4  82  83  84  85
M  SBL   9  1  80
M  SMT   9 CF3
M  SBV   9  80    0.7120   -0.4111
M  STY  1  10 SUP
M  SLB  1  10  10
M  SAL  10  4  86  87  88  89
M  SBL  10  1  84
M  SMT  10 CF3
M  SBV  10  84    0.0000    0.8221
M  STY  1  11 SUP
M  SLB  1  11  11
M  SAL  11  3  97  98  99
M  SBL  11  1  94
M  SMT  11 NO2
M  SBV  11  94    0.7145   -0.4125
M  STY  1  12 SUP
M  SLB  1  12  12
M  SAL  12  4 113 114 115 116
M  SBL  12  1 105
M  SMT  12 CF3
M  SBV  12 105    0.7120    0.4111
M  STY  1  13 SUP
M  SLB  1  13  13
M  SAL  13  4 117 118 119 120
M  SBL  13  1 109
M  SMT  13 CF3
M  SBV  13 109   -0.7120    0.4111
M  STY  1  14 SUP
M  SLB  1  14  14
M  SAL  14  3 121 122 123
M  SBL  14  1 112
M  SMT  14 NO2
M  SBV  14 112    0.7120   -0.4111
M  STY  1  15 SUP
M  SLB  1  15  15
M  SAL  15  3 143 144 145
M  SBL  15  1 129
M  SMT  15 NO2
M  SBV  15 129    0.7144    0.4125
M  STY  1  16 SUP
M  SLB  1  16  16
M  SAL  16  4 146 147 148 149
M  SBL  16  1 133
M  SMT  16 CF3
M  SBV  16 133    0.0000    0.8250
M  STY  1  17 SUP
M  SLB  1  17  17
M  SAL  17  4 150 151 152 153
M  SBL  17  1 137
M  SMT  17 CF3
M  SBV  17 137    0.7148   -0.4125
M  STY  1  18 SUP
M  SLB  1  18  18
M  SAL  18  3 154 155 156
M  SBL  18  1 140
M  SMT  18 NO2
M  SBV  18 140    0.0000   -0.8250
M  STY  1  19 DAT
M  SLB  1  19  19
M  SDT  19 Text
M  SDD  19    12.0297    0.2960    DA    ALL  1       5
M  SED  19 4a
M  STY  1  20 DAT
M  SLB  1  20  20
M  SDT  20 Text
M  SDD  20   -13.2118    1.2127    DA    ALL  1       5
M  SED  20 2
M  STY  1  21 DAT
M  SLB  1  21  21
M  SDT  21 Text
M  SDD  21   -10.7522    3.9248    DA    ALL  1       5
M  SED  21 +
M  STY  1  22 DAT
M  SLB  1  22  22
M  SDT  22 Text
M  SDD  22    -8.3861    1.2127    DA    ALL  1       5
M  SED  22 1
M  STY  1  23 DAT
M  SLB  1  23  23
M  SDT  23 Text
M  SDD  23     1.3899    0.2960    DA    ALL  1       5
M  SED  23 3
M  STY  1  24 DAT
M  SLB  1  24  24
M  SDT  24 Text
M  SDD  24    -1.3524   -7.9071    DA    ALL  1       5
M  SED  24 5
M  STY  1  25 DAT
M  SLB  1  25  25
M  SDT  25 Text
M  SDD  25     1.0213   -4.5019    DA    ALL  1       5
M  SED  25 +
M  STY  1  26 DAT
M  SLB  1  26  26
M  SDT  26 Text
M  SDD  26     3.2585   -7.9071    DA    ALL  1       5
M  SED  26 1
M  STY  1  27 DAT
M  SLB  1  27  27
M  SDT  27 Text
M  SDD  27    13.1060   -7.9071    DA    ALL  1       5
M  SED  27 6
M  STY  1  28 DAT
M  SLB  1  28  28
M  SDT  28 Text
M  SDD  28   -12.4993   -7.9071    DA    ALL  1       5
M  SED  28 7
M  STY  1  29 DAT
M  SLB  1  29  29
M  SDT  29 Text
M  SDD  29    -8.1719   -2.4569    DA    ALL  1       5
M  SED  29 DMF	K2CO3, NaOH	72 h, 25°C
M  STY  1  30 DAT
M  SLB  1  30  30
M  SDT  30 Text
M  SDD  30     5.3086    5.0779    DA    ALL  1       5
M  SED  30 EtOH, Pd-C	6 h, 25°C
M  STY  1  31 DAT
M  SLB  1  31  31
M  SDT  31 Text
M  SDD  31    -5.7781    5.2331    DA    ALL  1       5
M  SED  31 K2CO3, DMF	72 h, 25°C
M  STY  1  32 DAT
M  SLB  1  32  32
M  SDT  32 Text
M  SDD  32     5.9004   -2.4569    DA    ALL  1       5
M  SED  32 DMF	K2CO3, NaOH	72 h, 25°C
M  STY  1  33 DAT
M  SLB  1  33  33
M  SDT  33 Text
M  SDD  33     6.0598   -0.5991    DA    ALL  1       5
M  END
>  <MOL_ID>
molbank-2023-M1718-s002-mod

>  <DOI>
10.3390/M1718

$$$$

File : molbank-2023-M1717-s002.mol

 19 20  0  0  0  0  0  0  0  0999 V2000
    1.0311    0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2061   -0.0006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2067    0.7136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0317    0.7134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2058   -0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4439   -0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2689   -0.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6817    0.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2697    1.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4447    1.4278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2053    1.4286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4442   -0.7142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2692   -0.7134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6811    0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2683    0.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4433    0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0314   -0.7161    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0317   -1.4286    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6817   -1.4281    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  2  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  4  1  0
  3 11  2  0
  1 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16  1  1  0
  6 17  1  0
 12 18  1  0
 13 19  1  0
M  STY  1   1 DAT
M  SLB  1   1   1
M  SDT   1 Text
M  SDD   1    -0.6354   -1.6467    DA    ALL  1       5
M  SED   1 Fo23
M  END
>  <MOL_ID>
molbank-2023-M1717-s002

>  <DOI>
10.3390/M1717

$$$$

File : molbank-2023-M1717-s002-mod.mol

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.3637    1.2214    0.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1435    1.9013    0.0014 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0141    1.2112    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3032    1.9315   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1311    2.8692   -0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5063    1.2189   -0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7092    1.9018   -0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7220    3.2838   -0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5336    3.9943    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3269    3.3280    0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0029   -0.0046   -0.0020 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4263    1.7872    0.7865 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6318    1.1106    0.8737 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7765   -0.1269    0.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7196   -0.6895   -0.4221 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5132   -0.0222   -0.5077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4939   -0.1320   -0.0213 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2835    2.9944    1.3759 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6662    1.6578    1.5487 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  2  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  4  1  0
  3 11  2  0
  1 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16  1  1  0
  6 17  1  0
 12 18  1  0
 13 19  1  0
M  STY  1   1 DAT
M  SLB  1   1   1
M  SDT   1 Text
M  SDD   1    -0.6354   -1.6467    DA    ALL  1       5
M  SED   1 Fo23
M  END
>  <MOL_ID>
molbank-2023-M1717-s002-mod

>  <DOI>
10.3390/M1717

$$$$

File : molbank-2023-M1716-s002.mol

 52 58  0  0  0  0  0  0  0  0999 V2000
   -4.0200   -0.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6955   -1.0560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6955   -1.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0200   -2.2260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3444   -1.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3444   -1.0560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6689   -0.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6689    0.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3444    0.5040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0200    0.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9934    0.5040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3179    0.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3179   -0.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9934   -1.0560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6424    0.5040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6424    1.2840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3179    1.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9934    1.2840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7663    2.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7663    3.0056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0457    1.9271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6297    2.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3052    1.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9808    2.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6563    1.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3318    2.3171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0073    1.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0073    1.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6828    0.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3583    1.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3583    1.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6828    2.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0339    2.3171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7094    1.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6828   -0.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0073   -0.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3318   -0.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3318    0.7570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6563    1.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9934    2.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3179    0.8940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9934   -0.2759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6689    0.8940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6689   -1.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3710   -2.2260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0465   -1.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0465   -1.0560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3710   -0.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7220   -0.6659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7220   -2.2260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3710   -3.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0200   -1.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  1  1  0
 11  8  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
  7 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 11  1  0
 17 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
 31 33  1  0
 33 34  1  0
 35 29  1  0
 36 35  2  0
 37 36  1  0
 38 37  2  0
 28 38  1  0
 25 39  1  0
 17 40  1  1
 12 41  1  1
 11 42  1  1
  8 43  1  6
  7 44  1  1
 45  3  1  0
 46 45  2  0
 47 46  1  0
 48 47  1  0
  2 48  2  0
 47 49  2  0
 46 50  1  0
 45 51  1  0
  1 52  1  1
M  END
>  <MOL_ID>
molbank-2023-M1716-s002

>  <DOI>
10.3390/M1716

$$$$

File : molbank-2023-M1716-s002-mod.mol

 52 58  0  0  0  0  0  0  0  0999 V2000
   -6.4063    0.9964   -9.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2515    1.1636  -10.4243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6868    0.0562  -11.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1032   -1.2330  -10.7574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9478   -1.4336   -9.6579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5398   -0.4240   -9.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3668   -0.7447   -7.7814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8756    0.1736   -6.6568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1108    1.6216   -7.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2574    1.9738   -8.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5923   -0.1198   -5.3520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6355   -1.5803   -4.9549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9814   -2.5052   -6.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1559   -2.2000   -7.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3279   -2.0377   -4.3233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9833   -1.2356   -3.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2325    0.2530   -3.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1429    0.7889   -4.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8883    0.9641   -3.2488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6760    1.7408   -4.1558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9352    0.7301   -2.3251 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6428    1.4138   -2.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7497    0.9739   -1.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4000    1.6880   -1.3502 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4931    1.2481   -0.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0943    1.6972    1.0763 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1984    1.0211    2.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3664    1.4516    3.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0556    0.7503    4.6719 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8050   -0.3573    4.6250 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3420   -0.7552    3.4212 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0345   -0.0722    2.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1750   -1.8279    3.3786 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4456   -2.4888    4.6164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6216    1.1841    5.8865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4504    2.2691    5.8602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7139    2.9131    4.6531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1844    2.5067    3.5250 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8837    1.8647   -0.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8307    0.6789   -1.7856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7570   -1.7555   -3.9027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6673    0.1702   -5.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3590   -0.0057   -6.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8540   -0.5356   -8.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6741    0.2607  -12.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1891    1.5117  -12.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7023    2.6063  -11.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7504    2.4075  -10.6307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2312    3.7211  -11.7040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2116    1.7061  -13.2090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1133   -0.8893  -12.8630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6542    1.3899  -10.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  1  1  0
 11  8  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
  7 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 11  1  0
 17 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
 31 33  1  0
 33 34  1  0
 35 29  1  0
 36 35  2  0
 37 36  1  0
 38 37  2  0
 28 38  1  0
 25 39  1  0
 17 40  1  0
 12 41  1  0
 11 42  1  0
  8 43  1  0
  7 44  1  0
 45  3  1  0
 46 45  2  0
 47 46  1  0
 48 47  1  0
  2 48  2  0
 47 49  2  0
 46 50  1  0
 45 51  1  0
  1 52  1  0
M  END
>  <MOL_ID>
molbank-2023-M1716-s002-mod

>  <DOI>
10.3390/M1716

$$$$

File : molbank-2023-M1715-s003.mol

 40 42  0  0  0  0  0  0  0  0999 V2000
   -0.3489   -1.1086    0.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9046   -0.6479    0.3321 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8576    0.6668    0.2363 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4255    1.0274    0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2430   -0.0789    0.0459 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7408    2.4862   -0.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7058   -0.1805   -0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8127    2.9867   -0.8940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0340    4.3678   -1.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1847    5.2705   -0.3574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1034    4.7969    0.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1214    3.4230    0.4916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3611   -1.3596   -0.4483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7556   -1.4574   -0.4712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5418   -0.3799   -0.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9325    0.7917    0.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5369    0.8846    0.4108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7210   -2.8729    0.4220 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9408   -3.5785    0.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675   -5.1158    0.0264 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1563   -5.6726   -0.0140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1207   -5.7221   -1.3945 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5587   -5.4234   -2.7399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1896   -7.2566   -1.4187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7460   -5.2035   -1.5850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3124   -5.9231   -3.4048 Na  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4758    2.3216   -1.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8632    4.7424   -1.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3583    6.3370   -0.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5615    5.4961    0.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9683    3.0912    1.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8272   -2.2209   -0.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2287   -2.3743   -0.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6219   -0.4555   -0.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5442    1.6284    0.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1284    1.7971    0.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6091   -3.2993    0.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3539   -3.2002   -0.8778 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3831   -5.4851    0.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5335   -5.4969   -0.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 18  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  1  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  2  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  2  0  0  0  0
 11 30  1  0  0  0  0
 12  6  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 32  1  0  0  0  0
 14 15  2  0  0  0  0
 14 33  1  0  0  0  0
 15 16  1  0  0  0  0
 15 34  1  0  0  0  0
 16 17  2  0  0  0  0
 16 35  1  0  0  0  0
 17  7  1  0  0  0  0
 17 36  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 22  1  0  0  0  0
 20 21  1  0  0  0  0
 20 39  1  1  0  0  0
 21 40  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2023-M1715-s003

>  <DOI>
10.3390/M1715

$$$$

File : molbank-2023-M1715-s003-mod.mol

 40 42  0  0  0  0  0  0  0  0999 V2000
    1.2285    1.7381    0.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0046    1.2828    0.1281 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0066    0.0090   -0.0404 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2246   -0.4301   -0.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0556    0.6643   -0.0629 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6405   -1.8331   -0.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4555    0.6752   -0.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7554   -2.8755   -0.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1498   -4.1828   -0.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4195   -4.4618   -0.7614 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3016   -3.4333   -1.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9182   -2.1214   -0.8541 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0912    1.2727   -1.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4707    1.2823   -1.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2184    0.6975   -0.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5880    0.1020    0.7983 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2090    0.0935    0.8749 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7237    3.4178    0.3185 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1040    4.2029    0.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2868    5.7101    0.6978 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9501    6.2566   -0.4439 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2850    6.0164    2.1812 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5632    5.6565    3.3510 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6221    5.5787    1.9816 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3941    7.5325    2.2591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2680    8.4327    2.8814 Na  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2359   -2.6591    0.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4661   -4.9902   -0.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7233   -5.4870   -0.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2912   -3.6579   -1.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6062   -1.3193   -1.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5077    1.7293   -2.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9658    1.7473   -2.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969    0.7062   -0.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1747   -0.3536    1.5823 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7173   -0.3681    1.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4958    4.0188   -0.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4019    3.7860    1.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6886    6.1829    0.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8262    5.8811   -0.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 18  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  1  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  2  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  2  0  0  0  0
 11 30  1  0  0  0  0
 12  6  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 32  1  0  0  0  0
 14 15  2  0  0  0  0
 14 33  1  0  0  0  0
 15 16  1  0  0  0  0
 15 34  1  0  0  0  0
 16 17  2  0  0  0  0
 16 35  1  0  0  0  0
 17  7  1  0  0  0  0
 17 36  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 22  1  0  0  0  0
 20 21  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2023-M1715-s003-mod

>  <DOI>
10.3390/M1715

$$$$

File : molbank-2023-M1715-s002.mol

 49 51  0  0  0  0  0  0  0  0999 V2000
   -0.2264   -1.1136    0.2522 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9793   -0.6541    0.0234 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8881    0.6774   -0.1771 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3795    1.0523   -0.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1783   -0.0950    0.1242 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7308    2.4780   -0.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6148   -0.2049    0.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7306    2.9880   -1.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9936    4.3647   -1.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2233    5.2543   -0.3164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1857    4.7704    0.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0540    3.3953    0.5373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2487   -1.3943   -0.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6438   -1.4838   -0.3327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4317   -0.3750   -0.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8260    0.8050    0.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4320    0.8783    0.4975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4809   -2.7308    0.8580 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9633   -3.6253    0.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7220   -5.1490   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1092   -5.4814   -1.2645 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9986   -5.8153    0.0511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2632   -5.1335   -1.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8536   -5.8195   -2.5769 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8569   -7.2366    0.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2274   -7.8855    0.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3262    2.3266   -1.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7995    4.7470   -1.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4191    6.3231   -0.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4475    5.4565    1.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8848    3.0361    1.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6954   -2.2727   -0.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1107   -2.4165   -0.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5125   -0.4313   -0.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4387    1.6755    0.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0274    1.8048    0.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8215   -3.4399    0.7870 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1947   -3.2057   -0.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1164   -5.5293    0.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3531   -4.0545   -1.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8062   -5.4422   -0.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2866   -5.5646   -3.4782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8962   -5.5207   -2.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8092   -6.9074   -2.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3225   -7.5599   -0.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2956   -7.5600    0.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8070   -7.5836   -0.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1445   -8.9754    0.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8024   -7.5864    0.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 18  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  1  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  2  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  2  0  0  0  0
 11 30  1  0  0  0  0
 12  6  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 32  1  0  0  0  0
 14 15  2  0  0  0  0
 14 33  1  0  0  0  0
 15 16  1  0  0  0  0
 15 34  1  0  0  0  0
 16 17  2  0  0  0  0
 16 35  1  0  0  0  0
 17  7  1  0  0  0  0
 17 36  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 39  1  0  0  0  0
 21 23  1  0  0  0  0
 22 25  1  0  0  0  0
 23 24  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 25 26  1  0  0  0  0
 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2023-M1715-s002

>  <DOI>
10.3390/M1715

$$$$

File : molbank-2023-M1715-s002-mod.mol

 49 51  0  0  0  0  0  0  0  0999 V2000
   -1.0881   -2.4013    0.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0772   -2.9908    0.2373 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0646   -4.2673    0.2757 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3301   -4.5742    0.4430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0266   -3.3878    0.5199 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9000   -5.9351    0.5313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4076   -3.2257    0.6976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2697   -6.1346    0.3502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7951   -7.4074    0.4334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9677   -8.4849    0.6957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6092   -8.2942    0.8757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0702   -7.0272    0.7903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1910   -2.7446   -0.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5514   -2.5859   -0.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1333   -2.9055    1.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3557   -3.3852    2.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9955   -3.5511    1.9125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3866   -0.6648    0.4066 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3019   -0.0531    0.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2923    1.4768    0.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5286    1.9368   -0.9101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2290    1.9627    1.4040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1610    3.2229   -1.4129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1821    3.6722   -2.4599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1831    3.3848    1.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6144    3.7800    2.9497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9166   -5.2943    0.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8547   -7.5631    0.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3841   -9.4794    0.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9689   -9.1395    1.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0090   -6.8802    0.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7370   -2.4945   -1.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1614   -2.2120   -0.9737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1972   -2.7805    1.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8130   -3.6347    3.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3893   -3.9297    2.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6995   -0.4238   -0.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9281   -0.4040    1.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3091    1.8451    0.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1409    3.9413   -0.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8269    3.1655   -1.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1700    3.7296   -2.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9017    4.6532   -2.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2022    2.9539   -3.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8336    3.7339    1.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8575    3.8390    0.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6311    3.4310    3.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0600    3.3258    3.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5795    4.8648    3.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 18  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  1  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  2  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  2  0  0  0  0
 11 30  1  0  0  0  0
 12  6  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 32  1  0  0  0  0
 14 15  2  0  0  0  0
 14 33  1  0  0  0  0
 15 16  1  0  0  0  0
 15 34  1  0  0  0  0
 16 17  2  0  0  0  0
 16 35  1  0  0  0  0
 17  7  1  0  0  0  0
 17 36  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 39  1  0  0  0  0
 21 23  1  0  0  0  0
 22 25  1  0  0  0  0
 23 24  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 25 26  1  0  0  0  0
 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2023-M1715-s002-mod

>  <DOI>
10.3390/M1715

$$$$

File : molbank-2023-M1714-s002.mol

108119  0  0  0  0  0  0  0  0999 V2000
   -1.7308    2.4287   13.9010 C      0
   -0.4974    3.2601   13.9981 C      0
   -1.1330    3.7171   16.2206 C      0
   -2.3753    3.1332   15.9489 C      0
   -1.9418    1.5296   12.7396 C      0
   -3.0973    1.6766   11.9777 C      0
   -3.7046    2.3489   12.1878 H      0
   -3.3495    0.8399   10.9201 C      0
   -4.1169    0.9486   10.4062 H      0
   -2.4588   -0.1566   10.6308 C      0
   -2.6223   -0.7251    9.9135 H      0
   -1.3208   -0.3279   11.3868 C      0
   -0.7305   -1.0136   11.1703 H      0
   -1.0341    0.5003   12.4689 C      0
    0.1592    0.2380   13.3185 C      0
    0.0742    0.1417   14.7058 C      0
   -0.7346    0.3293   15.1246 H      0
    1.1600   -0.2253   15.4734 C      0
    1.0749   -0.2725   16.3984 H      0
    2.3648   -0.5226   14.8861 C      0
    2.4912   -0.4073   13.5109 C      0
    3.3054   -0.5906   13.1007 H      0
    1.4026   -0.0190   12.7495 C      0
    1.5053    0.0725   11.8297 H      0
    3.2316   -1.9749   16.6561 C      0
    3.8411   -1.9411   17.8963 C      0
    4.4461   -1.2637   18.0953 H      0
    3.5572   -2.9089   18.8432 C      0
    3.9732   -2.8710   19.6742 H      0
    2.6850   -3.9075   18.5794 C      0
    2.4974   -4.5494   19.2262 H      0
    2.0770   -3.9678   17.3442 C      0
    1.4800   -4.6550   17.1549 H      0
    2.3505   -3.0084   16.3839 C      0
    1.9402   -3.0580   15.5507 H      0
    4.7313   -0.3438   15.5769 C      0
    5.8986   -1.0599   15.7718 C      0
    5.8655   -1.9750   15.9345 H      0
    7.1272   -0.3988   15.7223 C      0
    7.9109   -0.8712   15.8899 H      0
    7.1924    0.9266   15.4328 C      0
    8.0152    1.3601   15.4040 H      0
    6.0386    1.6184   15.1836 C      0
    6.0860    2.5185   14.9549 H      0
    4.8118    1.0102   15.2648 C      0
    4.0365    1.5009   15.1120 H      0
    0.2372    3.6875   12.9224 C      0
    0.0153    3.2273   11.5904 C      0
    1.5110    5.7788   12.1556 C      0
    1.3641    4.6289   13.0777 C      0
    3.2857    5.2245   14.0677 C      0
    3.4778    6.2421   13.1305 C      0
    0.4445    6.0972   11.1666 C      0
   -0.8860    6.3426   11.5609 C      0
   -1.8162    6.5795   10.5439 C      0
   -2.7035    6.7352   10.7747 H      0
   -1.4637    6.5901    9.2115 C      0
   -2.1098    6.7311    8.5578 H      0
   -0.1544    6.3912    8.8561 C      0
    0.0929    6.4206    7.9601 H      0
    0.7972    6.1479    9.8253 C      0
    1.6836    6.0156    9.5773 H      0
   -1.2964    6.5012   12.9767 C      0
   -2.4634    5.9406   13.4839 C      0
   -2.9428    5.3481   12.9514 H      0
   -2.9384    6.2304   14.7464 C      0
   -3.7289    5.8374   15.0393 H      0
   -2.2493    7.1063   15.5940 C      0
   -1.0396    7.6140   15.1056 C      0
   -0.5224    8.1576   15.6547 H      0
   -0.5957    7.3295   13.8369 C      0
    0.2027    7.7075   13.5457 H      0
   -3.9859    7.1074   17.3786 C      0
   -4.0121    6.4642   18.5995 C      0
   -3.2158    6.2398   19.0247 H      0
   -5.2219    6.1532   19.1887 C      0
   -5.2421    5.7077   20.0046 H      0
   -6.3760    6.5002   18.5739 C      0
   -7.1862    6.3016   18.9853 H      0
   -6.3814    7.1359   17.3605 C      0
   -7.1828    7.3603   16.9462 H      0
   -5.1609    7.4416   16.7594 C      0
   -5.1455    7.8739   15.9360 H      0
   -1.9779    8.4465   17.6216 C      0
   -2.3515    9.7794   17.5862 C      0
   -3.0632   10.0497   17.0518 H      0
   -1.6659   10.7039   18.3456 C      0
   -1.9193   11.5984   18.3238 H      0
   -0.6222   10.3157   19.1268 C      0
   -0.1655   10.9453   19.6375 H      0
   -0.2442    9.0167   19.1622 C      0
    0.4773    8.7595   19.6901 H      0
   -0.9232    8.0668   18.4194 C      0
   -0.6673    7.1737   18.4595 H      0
   -2.6673    2.4277   14.8091 N      0
   -0.1672    3.7150   15.2646 N      0
   -1.0882    4.2122   17.4266 N      0
   -3.1498    3.2464   17.0006 N      0
    3.4619   -0.9763   15.6837 N      0
   -0.0399    2.8920   10.4995 N      0
    2.5616    6.5594   12.1672 N      0
    2.2071    4.3909   14.0526 N      0
    4.3067    5.1642   14.8992 N      0
    4.6238    6.8535   13.3556 N      0
   -2.7097    7.4829   16.8438 N      0
   -2.3713    3.9086   17.9265 O      0
    5.1302    6.1797   14.4564 O      0
    0.7517    4.0408   15.4087 H      0
  1  2  1
  1  5  1
  1 95  1
  2 47  1
  2 96  1
  3  4  1
  3 96  1
  3 97  1
  4 95  1
  4 98  1
  5  6  1
  5 14  1
  6  7  1
  6  8  1
  8  9  1
  8 10  1
 10 11  1
 10 12  1
 12 13  1
 12 14  1
 14 15  1
 15 16  1
 15 23  1
 16 17  1
 16 18  1
 18 19  1
 18 20  1
 20 21  1
 20 99  1
 21 22  1
 21 23  1
 23 24  1
 25 26  1
 25 34  1
 25 99  1
 26 27  1
 26 28  1
 28 29  1
 28 30  1
 30 31  1
 30 32  1
 32 33  1
 32 34  1
 34 35  1
 36 37  1
 36 45  1
 36 99  1
 37 38  1
 37 39  1
 39 40  1
 39 41  1
 41 42  1
 41 43  1
 43 44  1
 43 45  1
 45 46  1
 47 48  1
 47 50  1
 48100  1
 49 50  1
 49 53  1
 49101  1
 50102  1
 51 52  1
 51102  1
 51103  1
 52101  1
 52104  1
 53 54  1
 53 61  1
 54 55  1
 54 63  1
 55 56  1
 55 57  1
 57 58  1
 57 59  1
 59 60  1
 59 61  1
 61 62  1
 63 64  1
 63 71  1
 64 65  1
 64 66  1
 66 67  1
 66 68  1
 68 69  1
 68105  1
 69 70  1
 69 71  1
 71 72  1
 73 74  1
 73 82  1
 73105  1
 74 75  1
 74 76  1
 76 77  1
 76 78  1
 78 79  1
 78 80  1
 80 81  1
 80 82  1
 82 83  1
 84 85  1
 84 93  1
 84105  1
 85 86  1
 85 87  1
 87 88  1
 87 89  1
 89 90  1
 89 91  1
 91 92  1
 91 93  1
 93 94  1
 96108  1
 97106  1
 98106  1
103107  1
104107  1
M  END
>  <MOL_ID>
molbank-2023-M1714-s002

>  <DOI>
10.3390/M1714

$$$$

File : molbank-2023-M1714-s002-mod.mol

108119  0  0  0  0  0  0  0  0999 V2000
   -1.5403    1.1287    1.9589 C      0
   -1.1258   -0.2990    1.6149 C      0
    1.1156    0.1907    2.2443 C      0
    0.7336    1.6924    2.3685 C      0
   -1.5565    1.9667    0.6789 C      0
   -0.4699    1.4640   -0.2737 C      0
   -0.6585    0.4193   -0.5209 H      0
    0.8976    1.5896    0.4008 C      0
    1.6718    1.2315   -0.2778 H      0
    1.1623    3.0561    0.7479 C      0
    1.1507    3.6531   -0.1640 H      0
    0.0757    3.5588    1.7005 C      0
    0.2642    4.6035    1.9478 H      0
   -1.2919    3.4331    1.0260 C      0
   -2.3785    3.9359    1.9786 C      0
   -2.1857    5.4332    2.2274 C      0
   -2.9598    5.7913    2.9060 H      0
   -2.2825    6.1874    0.8998 C      0
   -2.1452    7.2541    1.0770 H      0
   -3.6587    5.9472    0.2759 C      0
   -3.8515    4.4499    0.0270 C      0
   -4.8319    4.2787   -0.4174 H      0
   -3.7547    3.6956    1.3547 C      0
   -3.8920    2.6289    1.1774 H      0
   -5.0155    6.3703   -1.6844 C      0
   -4.8567    5.0907   -2.5080 C      0
   -4.0670    5.2294   -3.2463 H      0
   -6.1731    4.7771   -3.2220 C      0
   -6.4342    5.6041   -3.8823 H      0
   -7.2816    4.5824   -2.1857 C      0
   -8.2194    4.3590   -2.6944 H      0
   -7.4404    5.8620   -1.3621 C      0
   -7.7015    6.6890   -2.0224 H      0
   -6.1241    6.1755   -0.6480 C      0
   -5.8629    5.3485    0.0122 H      0
   -3.5947    8.1177   -0.7953 C      0
   -3.6944    8.8361   -2.1424 C      0
   -2.9084    8.4751   -2.8058 H      0
   -3.5309   10.3425   -1.9304 C      0
   -2.5574   10.5429   -1.4830 H      0
   -4.6342   10.8492   -0.9993 C      0
   -4.5177   11.9223   -0.8483 H      0
   -4.5345   10.1307    0.3478 C      0
   -3.5610   10.3311    0.7953 H      0
   -4.6980    8.6243    0.1358 C      0
   -5.6715    8.4239   -0.3116 H      0
   -2.0175   -0.8200    0.4860 C      0
   -3.4154   -1.1134    1.0343 C      0
   -0.5369   -1.7503   -1.2851 C      0
   -1.4151   -2.1038   -0.0884 C      0
   -0.0256   -3.9749    0.3901 C      0
    0.9846   -3.4751   -0.6804 C      0
   -1.4200   -1.2069   -2.4102 C      0
   -0.6387   -1.2246   -3.7256 C      0
   -1.5218   -0.6812   -4.8506 C      0
   -2.4109   -1.3042   -4.9478 H      0
   -1.9382    0.7544   -4.5240 C      0
   -2.5673    1.1415   -5.3255 H      0
   -2.7195    0.7720   -3.2086 C      0
   -3.6086    0.1490   -3.3058 H      0
   -1.8364    0.2286   -2.0836 C      0
   -2.3930    0.2412   -1.1465 H      0
   -0.2223   -2.6601   -4.0522 C      0
    1.1038   -2.6455   -4.8151 C      0
    0.9842   -2.0823   -5.7407 H      0
    1.5202   -4.0810   -5.1418 C      0
    2.4649   -4.0706   -5.6853 H      0
    0.4426   -4.7408   -6.0046 C      0
   -0.8835   -4.7555   -5.2417 C      0
   -1.6511   -5.2255   -5.8564 H      0
   -1.2999   -3.3199   -4.9150 C      0
   -2.2446   -3.3304   -4.3715 H      0
   -0.2214   -6.8230   -7.0467 C      0
   -1.2178   -7.4151   -6.0480 C      0
   -0.7016   -8.1160   -5.3920 H      0
   -2.3258   -8.1483   -6.8067 C      0
   -1.8892   -8.9496   -7.4028 H      0
   -3.0504   -7.1644   -7.7276 C      0
   -3.8398   -7.6867   -8.2681 H      0
   -2.0541   -6.5723   -8.7263 C      0
   -1.6174   -7.3736   -9.3224 H      0
   -0.9460   -5.8392   -7.9676 C      0
   -1.3827   -5.0378   -7.3715 H      0
    2.1022   -6.1430   -7.0734 C      0
    2.6149   -7.5816   -7.1649 C      0
    2.7854   -7.9710   -6.1612 H      0
    3.9270   -7.6064   -7.9514 C      0
    4.6672   -6.9886   -7.4429 H      0
    3.6876   -7.0598   -9.3602 C      0
    4.6223   -7.0775   -9.9205 H      0
    3.1749   -5.6212   -9.2687 C      0
    3.9151   -5.0034   -8.7602 H      0
    1.8628   -5.5963   -8.4822 C      0
    1.1226   -6.2141   -8.9907 H      0
   -0.6157    1.7447    2.9088 N      0
    0.2860   -0.3653    1.1846 N      0
    2.5597    0.2937    1.9897 N      0
    1.8152    2.2239    3.1971 N      0
   -3.7516    6.6713   -0.9988 N      0
   -4.2717   -1.6129   -0.0498 N      0
    0.2045   -2.9291   -1.7797 N      0
   -0.6425   -2.7891    0.9681 N      0
    0.8630   -4.7514    1.2665 N      0
    1.7801   -4.6734   -0.9450 N      0
    0.8424   -6.1191   -6.3182 N      0
    2.9919    1.3717    2.9140 O      0
    1.7516   -5.4577    0.3101 O      0
    0.5558   -1.3146    0.9746 H      0
  1  2  1
  1  5  1
  1 95  1
  2 47  1
  2 96  1
  3  4  1
  3 96  1
  3 97  1
  4 95  1
  4 98  1
  5  6  1
  5 14  1
  6  7  1
  6  8  1
  8  9  1
  8 10  1
 10 11  1
 10 12  1
 12 13  1
 12 14  1
 14 15  1
 15 16  1
 15 23  1
 16 17  1
 16 18  1
 18 19  1
 18 20  1
 20 21  1
 20 99  1
 21 22  1
 21 23  1
 23 24  1
 25 26  1
 25 34  1
 25 99  1
 26 27  1
 26 28  1
 28 29  1
 28 30  1
 30 31  1
 30 32  1
 32 33  1
 32 34  1
 34 35  1
 36 37  1
 36 45  1
 36 99  1
 37 38  1
 37 39  1
 39 40  1
 39 41  1
 41 42  1
 41 43  1
 43 44  1
 43 45  1
 45 46  1
 47 48  1
 47 50  1
 48100  1
 49 50  1
 49 53  1
 49101  1
 50102  1
 51 52  1
 51102  1
 51103  1
 52101  1
 52104  1
 53 54  1
 53 61  1
 54 55  1
 54 63  1
 55 56  1
 55 57  1
 57 58  1
 57 59  1
 59 60  1
 59 61  1
 61 62  1
 63 64  1
 63 71  1
 64 65  1
 64 66  1
 66 67  1
 66 68  1
 68 69  1
 68105  1
 69 70  1
 69 71  1
 71 72  1
 73 74  1
 73 82  1
 73105  1
 74 75  1
 74 76  1
 76 77  1
 76 78  1
 78 79  1
 78 80  1
 80 81  1
 80 82  1
 82 83  1
 84 85  1
 84 93  1
 84105  1
 85 86  1
 85 87  1
 87 88  1
 87 89  1
 89 90  1
 89 91  1
 91 92  1
 91 93  1
 93 94  1
 96108  1
 97106  1
 98106  1
103107  1
104107  1
M  END
>  <MOL_ID>
molbank-2023-M1714-s002-mod

>  <DOI>
10.3390/M1714

$$$$

File : molbank-2023-M1713-s002.mol

 15 16  0  0  0  0  0  0  0  0999 V2000
   -1.8664   -0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8664   -0.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1520   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4377   -0.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4377   -0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1520    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2766    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9916   -0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7059    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2764    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6503    0.2544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1349   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6503   -1.0794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4206    0.0003    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.1349    0.4131    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  8  9  1  0
  7 10  2  0
  7  8  1  0
  1 11  1  0
 11 12  1  0
 12 13  1  0
 13  2  1  0
  9 14  2  0
 14 15  2  0
M  CHG  2  14   1  15  -1
M  END
>  <MOL_ID>
molbank-2023-M1713-s002

>  <DOI>
10.3390/M1713

$$$$

File : molbank-2023-M1713-s002-mod.mol

 15 16  0  0  0  0  0  0  0  0999 V2000
    1.2988    1.8233   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0164    1.3610    0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0700    2.2633    0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8218    3.6200    0.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4925    4.0890    0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5533    3.1825    0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7603    5.5423    0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3654    6.3767    1.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0377    6.7780    1.0876 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3481    6.1122   -1.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1391    0.7473   -0.0144 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3355   -0.3731    0.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7834    6.4732    1.8714 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.5291    6.1683    2.6552 N   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  8  9  1  0
  7 10  2  0
  7  8  1  0
  1 11  1  0
 11 12  1  0
 12 13  1  0
 13  2  1  0
  9 14  2  0
 14 15  2  0
M  CHG  2  14   1  15  -1
M  END
>  <MOL_ID>
molbank-2023-M1713-s002-mod

>  <DOI>
10.3390/M1713

$$$$

File : molbank-2023-M1712-s003.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 29.014045 -9.552560 0.000000 0
M  V30 2 C 29.014045 -10.332772 0.000000 0
M  V30 3 C 29.689704 -10.722816 0.000000 0 HCOUNT=1
M  V30 4 C 30.365365 -10.332772 0.000000 0
M  V30 5 C 30.365365 -9.552560 0.000000 0
M  V30 6 C 29.689704 -9.162395 0.000000 0 HCOUNT=2
M  V30 7 C 31.041025 -9.162395 0.000000 0 HCOUNT=1
M  V30 8 C 31.716684 -9.552560 0.000000 0 HCOUNT=1
M  V30 9 C 31.716684 -10.332772 0.000000 0 HCOUNT=2
M  V30 10 C 31.041025 -10.722816 0.000000 0 HCOUNT=2
M  V30 11 C 32.392341 -9.162395 0.000000 0 HCOUNT=1
M  V30 12 C 32.392341 -8.382184 0.000000 0
M  V30 13 C 31.716684 -7.992018 0.000000 0 HCOUNT=2
M  V30 14 C 31.041025 -8.382184 0.000000 0 HCOUNT=2
M  V30 15 C 33.134117 -8.141050 0.000000 0 HCOUNT=1
M  V30 16 C 33.593059 -8.772350 0.000000 0 HCOUNT=2
M  V30 17 C 33.134117 -9.403529 0.000000 0 HCOUNT=2
M  V30 18 C 33.375251 -7.398792 0.000000 0 HCOUNT=1
M  V30 19 C 32.853458 -6.818983 0.000000 0 HCOUNT=3
M  V30 20 R 34.138660 -7.236827 0.000000 0
M  V30 21 C 32.473564 -7.605720 0.000000 0 HCOUNT=3
M  V30 22 C 30.365365 -8.772350 0.000000 0 HCOUNT=3
M  V30 23 N 28.337903 -10.722816 0.000000 0
M  V30 24 C 27.662244 -10.332772 0.000000 0
M  V30 25 C 27.662244 -9.552560 0.000000 0
M  V30 26 C 28.337903 -9.162395 0.000000 0
M  V30 27 C 28.337665 -8.382184 0.000000 0 HCOUNT=3
M  V30 28 C 26.986585 -9.162395 0.000000 0 HCOUNT=1
M  V30 29 C 26.310926 -9.552560 0.000000 0 HCOUNT=1
M  V30 30 C 26.310926 -10.332772 0.000000 0 HCOUNT=1
M  V30 31 C 26.986585 -10.722816 0.000000 0 HCOUNT=1
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 2 3 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 1 6 1
M  V30 7 1 7 5
M  V30 8 1 8 7
M  V30 9 1 9 8
M  V30 10 1 10 9
M  V30 11 1 4 10
M  V30 12 1 8 11
M  V30 13 1 11 12
M  V30 14 1 12 13
M  V30 15 1 13 14
M  V30 16 1 14 7
M  V30 17 1 15 12
M  V30 18 1 16 15
M  V30 19 1 17 16
M  V30 20 1 11 17
M  V30 21 1 15 18 CFG=1
M  V30 22 1 18 19 CFG=3
M  V30 23 1 18 20
M  V30 24 1 12 21 CFG=1
M  V30 25 1 5 22 CFG=1
M  V30 26 1 23 2
M  V30 27 2 24 23
M  V30 28 1 25 24
M  V30 29 2 26 25
M  V30 30 1 1 26
M  V30 31 1 26 27
M  V30 32 1 25 28
M  V30 33 2 28 29
M  V30 34 1 29 30
M  V30 35 2 30 31
M  V30 36 1 31 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2023-M1712-s003

>  <DOI>
10.3390/M1712

$$$$

File : molbank-2023-M1712-s003-mod.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C  0.234809 -4.096315 0.324248 0
M  V30 2 C  1.427762 -4.724103 0.735137 0
M  V30 3 C  2.617354 -3.891164 1.010419 0 HCOUNT=1
M  V30 4 C  2.481140 -2.592066 1.231352 0
M  V30 5 C  1.117005 -1.947410 1.202948 0
M  V30 6 C  0.232628 -2.600656 0.142927 0 HCOUNT=2
M  V30 7 C  1.305498 -0.460243 0.886777 0 HCOUNT=1
M  V30 8 C  2.459887 -0.316330 -0.106834 0 HCOUNT=1
M  V30 9 C  3.796374 -0.573921 0.565925 0 HCOUNT=2
M  V30 10 C  3.693395 -1.748788 1.537198 0 HCOUNT=2
M  V30 11 C  2.373834 0.998377 -0.824648 0 HCOUNT=1
M  V30 12 C  1.607063 2.068888 -0.022719 0
M  V30 13 C  0.164126 1.669260 0.169594 0 HCOUNT=2
M  V30 14 C  0.037613 0.144187 0.292892 0 HCOUNT=2
M  V30 15 C  1.802479 3.303917 -0.929226 0 HCOUNT=1
M  V30 16 C  3.254438 3.164020 -1.448065 0 HCOUNT=2
M  V30 17 C  3.700331 1.711340 -1.127044 0 HCOUNT=2
M  V30 18 C  1.650385 4.578584 -0.101880 0 HCOUNT=1
M  V30 19 C  0.210199 4.690517 0.402337 0 HCOUNT=3
M  V30 20 R  1.988861 5.817109 -0.987932 0
M  V30 21 C  2.269024 2.389013 1.318515 0 HCOUNT=3
M  V30 22 C  0.460883 -2.094241 2.579015 0 HCOUNT=3
M  V30 23 N  1.492016 -6.032400 0.900830 0
M  V30 24 C  0.421587 -6.808202 0.720532 0
M  V30 25 C  -0.812513 -6.236088 0.317294 0
M  V30 26 C  -0.875934 -4.844810 0.082955 0
M  V30 27 C  -2.143088 -4.216642 -0.440495 0 HCOUNT=3
M  V30 28 C  -1.935002 -7.064975 0.173099 0 HCOUNT=1
M  V30 29 C  -1.824597 -8.404245 0.406348 0 HCOUNT=1
M  V30 30 C  -0.609252 -8.967872 0.785767 0 HCOUNT=1
M  V30 31 C  0.500305 -8.195837 0.938929 0 HCOUNT=1
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 6 1 6 1
M  V30 30 1 1 26
M  V30 2 1 2 3
M  V30 26 1 23 2
M  V30 3 2 3 4
M  V30 4 1 4 5
M  V30 11 1 4 10
M  V30 5 1 5 6
M  V30 7 1 7 5
M  V30 25 1 5 22
M  V30 8 1 8 7
M  V30 16 1 14 7
M  V30 9 1 9 8
M  V30 12 1 8 11
M  V30 10 1 10 9
M  V30 13 1 11 12
M  V30 20 1 11 17
M  V30 14 1 12 13
M  V30 17 1 15 12
M  V30 24 1 12 21
M  V30 15 1 13 14
M  V30 18 1 16 15
M  V30 21 1 15 18
M  V30 19 1 17 16
M  V30 22 1 18 19
M  V30 23 1 18 20
M  V30 27 2 24 23
M  V30 28 1 25 24
M  V30 36 1 31 24
M  V30 29 2 26 25
M  V30 32 1 25 28
M  V30 31 1 26 27
M  V30 33 2 28 29
M  V30 34 1 29 30
M  V30 35 2 30 31
M  V30 END BOND
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2023-M1712-s003-mod

>  <DOI>
10.3390/M1712

$$$$

File : molbank-2023-M1712-s002.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 21.245914 -7.669351 0.000000 0 HCOUNT=2
M  V30 2 C 20.561838 -8.044134 0.000000 0
M  V30 3 C 20.544557 -8.823420 0.000000 0
M  V30 4 C 21.211240 -9.228529 0.000000 0
M  V30 5 C 21.895320 -8.853747 0.000000 0
M  V30 6 C 21.912599 -8.073856 0.000000 0 HCOUNT=2
M  V30 7 C 22.561399 -9.258975 0.000000 0 HCOUNT=1
M  V30 8 C 22.544124 -10.038263 0.000000 0 HCOUNT=1
M  V30 9 C 21.860040 -10.413045 0.000000 0 HCOUNT=2
M  V30 10 C 21.193964 -10.008542 0.000000 0 HCOUNT=1
M  V30 11 C 23.210805 -10.443371 0.000000 0 HCOUNT=1
M  V30 12 C 23.894887 -10.038263 0.000000 0
M  V30 13 C 23.894887 -9.258975 0.000000 0 HCOUNT=2
M  V30 14 C 23.210805 -8.853747 0.000000 0 HCOUNT=2
M  V30 15 C 24.491134 -10.563586 0.000000 0 HCOUNT=1
M  V30 16 C 24.175914 -11.293700 0.000000 0 HCOUNT=2
M  V30 17 C 23.384666 -11.219033 0.000000 0 HCOUNT=2
M  V30 18 C 25.252174 -10.393594 0.000000 0 HCOUNT=1
M  V30 19 C 25.454185 -9.640162 0.000000 0 HCOUNT=3
M  V30 20 R 25.860864 -10.880979 0.000000 0
M  V30 21 C 24.605428 -9.717123 0.000000 0 HCOUNT=3
M  V30 22 C 22.579282 -8.478963 0.000000 0 HCOUNT=3
M  V30 23 C 19.860475 -9.198204 0.000000 0
M  V30 24 C 19.194276 -8.793095 0.000000 0
M  V30 25 C 19.211675 -8.013809 0.000000 0
M  V30 26 N 19.895633 -7.639025 0.000000 0
M  V30 27 C 18.544994 -7.608699 0.000000 0 HCOUNT=1
M  V30 28 C 17.860914 -8.013809 0.000000 0 HCOUNT=1
M  V30 29 C 17.860914 -8.793095 0.000000 0 HCOUNT=1
M  V30 30 C 18.544994 -9.198204 0.000000 0 HCOUNT=1
M  V30 31 C 19.883794 -9.856308 0.000000 0 HCOUNT=3
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 3 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 1 6 1
M  V30 7 1 7 5
M  V30 8 1 8 7
M  V30 9 1 9 8
M  V30 10 1 10 9
M  V30 11 2 4 10
M  V30 12 1 8 11
M  V30 13 1 11 12
M  V30 14 1 12 13
M  V30 15 1 13 14
M  V30 16 1 14 7
M  V30 17 1 15 12
M  V30 18 1 16 15
M  V30 19 1 17 16
M  V30 20 1 11 17
M  V30 21 1 15 18 CFG=1
M  V30 22 1 18 19 CFG=3
M  V30 23 1 18 20
M  V30 24 1 12 21 CFG=1
M  V30 25 1 5 22 CFG=1
M  V30 26 1 23 3
M  V30 27 2 24 23
M  V30 28 1 25 24
M  V30 29 2 26 25
M  V30 30 1 2 26
M  V30 31 1 25 27
M  V30 32 2 27 28
M  V30 33 1 28 29
M  V30 34 2 29 30
M  V30 35 1 30 24
M  V30 36 1 23 31
M  V30 END BOND
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2023-M1712-s002

>  <DOI>
10.3390/M1712

$$$$

File : molbank-2023-M1712-s002-mod.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C  5.266833 0.493632 -0.387164 0 HCOUNT=2
M  V30 2 C  3.958106 1.182709 -0.121921 0
M  V30 3 C  3.857161 2.567040 0.133479 0
M  V30 4 C  5.125684 3.310449 0.346729 0
M  V30 5 C  6.317564 2.771576 -0.403622 0
M  V30 6 C  6.494172 1.310930 -0.015779 0 HCOUNT=2
M  V30 7 C  7.572705 3.588684 -0.199500 0 HCOUNT=1
M  V30 8 C  7.628279 4.126705 1.232985 0 HCOUNT=1
M  V30 9 C  6.471210 5.110381 1.399752 0 HCOUNT=2
M  V30 10 C  5.202233 4.310092 1.195835 0 HCOUNT=1
M  V30 11 C  8.979705 4.673374 1.548069 0 HCOUNT=1
M  V30 12 C  9.810470 5.016175 0.294425 0
M  V30 13 C  10.058002 3.797971 -0.556444 0 HCOUNT=2
M  V30 14 C  8.855281 2.840894 -0.520231 0 HCOUNT=2
M  V30 15 C  11.077556 5.601064 0.957137 0 HCOUNT=1
M  V30 16 C  10.522729 6.437461 2.137407 0 HCOUNT=2
M  V30 17 C  9.050176 5.987058 2.342028 0 HCOUNT=2
M  V30 18 C  11.812028 6.497178 -0.037168 0 HCOUNT=1
M  V30 19 C  12.461148 5.632730 -1.119884 0 HCOUNT=3
M  V30 20 R  12.914548 7.309041 0.710447 0
M  V30 21 C  9.191738 6.145893 -0.529843 0 HCOUNT=3
M  V30 22 C  5.983341 2.838441 -1.893243 0 HCOUNT=3
M  V30 23 C  2.613623 3.153553 0.242786 0
M  V30 24 C  1.480164 2.317058 0.288663 0
M  V30 25 C  1.653392 0.929888 0.047643 0
M  V30 26 N  2.874269 0.433914 -0.146943 0
M  V30 27 C  0.524833 0.090970 0.018636 0 HCOUNT=1
M  V30 28 C  -0.708083 0.610695 0.263643 0 HCOUNT=1
M  V30 29 C  -0.873369 1.965970 0.538836 0 HCOUNT=1
M  V30 30 C  0.195990 2.812080 0.565129 0 HCOUNT=1
M  V30 31 C  2.424093 4.652826 0.228833 0 HCOUNT=3
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 6 1 6 1
M  V30 2 2 2 3
M  V30 30 1 2 26
M  V30 3 1 3 4
M  V30 26 1 23 3
M  V30 4 1 4 5
M  V30 11 2 4 10
M  V30 5 1 5 6
M  V30 7 1 7 5
M  V30 25 1 5 22
M  V30 8 1 8 7
M  V30 16 1 14 7
M  V30 9 1 9 8
M  V30 12 1 8 11
M  V30 10 1 10 9
M  V30 13 1 11 12
M  V30 20 1 11 17
M  V30 14 1 12 13
M  V30 17 1 15 12
M  V30 24 1 12 21
M  V30 15 1 13 14
M  V30 18 1 16 15
M  V30 21 1 15 18
M  V30 19 1 17 16
M  V30 22 1 18 19
M  V30 23 1 18 20
M  V30 27 2 24 23
M  V30 36 1 23 31
M  V30 28 1 25 24
M  V30 35 1 30 24
M  V30 29 2 26 25
M  V30 31 1 25 27
M  V30 32 2 27 28
M  V30 33 1 28 29
M  V30 34 2 29 30
M  V30 END BOND
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2023-M1712-s002-mod

>  <DOI>
10.3390/M1712

$$$$

File : molbank-2023-M1711-s002.mol

 23 14  0  0  0  0  0  0  0  0999 V2000
    5.8635    1.4802    2.7241 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.5646    2.6943    2.7241 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0777    0.7792    2.7241 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.1625    0.2660    2.7241 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.6494    2.1812    2.7241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8218    4.0354   -2.7241 K   0  0  0  0  0  0  0  0  0  0  0  0
    0.6052    2.8475   -2.7241 K   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1242    1.1823    2.7241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7300    2.6534    2.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1948    0.4208    2.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7070   -2.6413    0.4909 K   0  0  0  0  0  0  0  0  0  0  0  0
    3.5863   -1.9076    2.7241 K   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8635    1.4192    2.7241 P   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1625    2.6334    2.7241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6494    0.7182    2.7241 O   0  5  0  0  0  0  0  0  0  0  0  0
   -6.5646    0.2051    2.7241 O   0  5  0  0  0  0  0  0  0  0  0  0
   -7.0777    2.1202    2.7241 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0627    4.1573   -2.7241 K   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3027   -2.9431    2.7241 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0037   -4.1573    2.7241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5168   -2.2421    2.7241 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3983   -1.7289    2.7241 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.9115   -3.6441    2.7241 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  1  3  1  0        0
  1  4  1  0        0
  1  5  1  0        0
  8  9  1  0        0
  8 10  1  0        0
 13 14  2  0        0
 13 15  1  0        0
 13 16  1  0        0
 13 17  1  0        0
 19 20  2  0        0
 19 21  1  0        0
 19 22  1  0        0
 19 23  1  0        0
M  CHG  5   3  -1   4  -1  15  -1  16  -1  22  -1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  1  12
M  SMT   1 K
M  END
>  <MOL_ID>
molbank-2023-M1711-s002

>  <DOI>
10.3390/M1711

$$$$

File : molbank-2023-M1711-s002-mod.mol

 23 14  0  0  0  0  0  0  0  0999 V2000
   -0.0192    1.5624    0.0106 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4506    2.1047   -0.0005 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.7769    2.0814   -1.2586 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.7728    2.0816    1.3353 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4506    7.1047    6.3353 K   0  0  0  0  0  0  0  0  0  0  0  0
   11.4506   12.1047   11.3353 K   0  0  0  0  0  0  0  0  0  0  0  0
   16.4506   18.0716   16.3415 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4637   17.1047   16.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3286   18.4769   16.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3286   23.4769   21.3415 K   0  0  0  0  0  0  0  0  0  0  0  0
   27.3286   28.4769   26.3415 K   0  0  0  0  0  0  0  0  0  0  0  0
   33.0863   35.0434   32.6107 P   0  0  0  0  0  0  0  0  0  0  0  0
   33.1075   33.4769   32.6021 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.5561   35.5857   32.5996 O   0  5  0  0  0  0  0  0  0  0  0  0
   32.3286   35.5624   31.3415 O   0  5  0  0  0  0  0  0  0  0  0  0
   32.3327   35.5626   33.9353 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.5561   40.5857   38.9353 K   0  0  0  0  0  0  0  0  0  0  0  0
   45.3348   47.1305   45.2397 P   0  0  0  0  0  0  0  0  0  0  0  0
   45.3557   45.5857   45.2312 O   0  0  0  0  0  0  0  0  0  0  0  0
   44.5561   47.6638   43.9353 O   0  0  0  0  0  0  0  0  0  0  0  0
   46.7842   47.6653   45.2287 O   0  5  0  0  0  0  0  0  0  0  0  0
   44.5812   47.6497   46.5643 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  1  3  1  0        0
  1  4  1  0        0
  1  5  1  0        0
  8  9  1  0        0
  8 10  1  0        0
 13 14  2  0        0
 13 15  1  0        0
 13 16  1  0        0
 13 17  1  0        0
 19 20  2  0        0
 19 21  1  0        0
 19 22  1  0        0
 19 23  1  0        0
M  CHG  5   3  -1   4  -1  15  -1  16  -1  22  -1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  1  12
M  SMT   1 K
M  END
>  <MOL_ID>
molbank-2023-M1711-s002-mod

>  <DOI>
10.3390/M1711

$$$$

File : molbank-2023-M1710-s002.mol

 43 41  0  0  0  0  0  0  0  0999 V2000
   -1.7455    2.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7455    1.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0311    1.0672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3166    1.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3166    2.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0311    2.7172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0311    3.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7455    3.9547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3166    3.9547    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.4600    3.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7455    4.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3979    3.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3166    4.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2668    0.8964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4477   -0.3411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1357   -0.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9325    0.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5159   -0.4693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3128   -0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2668    1.7214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9812    2.1339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9812    2.9589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1622   -0.7536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1622   -1.5786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8766   -1.9911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6144    0.4839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4477    0.4839    0.0000 P   0  3  0  0  0  0  0  0  0  0  0  0
   -2.0740   -3.9547    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0740   -3.1297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0740   -4.7797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8990   -3.9547    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.2490   -3.9547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8365   -4.6692    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4240   -3.9547    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8365   -3.2402    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2490   -3.9547    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2490   -3.1297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2490   -4.7797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4240   -3.9547    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0740   -3.9547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4865   -4.6692    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8990   -3.9547    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4865   -3.2402    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  8 10  1  0
  8 11  1  0
  9 12  1  0
  9 13  1  0
 27 14  1  0
 27 15  1  0
 27 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 14 20  1  0
 20 21  1  0
 21 22  1  0
 15 23  1  0
 23 24  1  0
 24 25  1  0
  3 26  1  0
  3 27  1  0
 28 29  2  0
 28 30  2  0
 28 31  1  0
 28 32  1  0
 32 33  1  0
 32 34  1  0
 32 35  1  0
 36 37  2  0
 36 38  2  0
 36 39  1  0
 36 40  1  0
 40 41  1  0
 40 42  1  0
 40 43  1  0
M  CHG  4   9   1  27   1  31  -1  39  -1
M  END
>  <MOL_ID>
molbank-2023-M1710-s002

>  <DOI>
10.3390/M1710

$$$$

File : molbank-2023-M1710-s002-mod.mol

 43 41  0  0  0  0  0  0  0  0999 V2000
    2.3433   -0.7877   -0.5909 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0886   -0.4013   -0.6580 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4054    0.2720    0.4967 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1753    0.0762    1.7704 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4264   -0.3240    1.7703 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0836   -0.5877    0.5714 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4549   -0.6506    0.5355 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1784    0.1229    1.3430 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0614   -1.4852   -0.3067 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.4317   -0.3805    1.9105 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7209    1.4772    1.6637 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3142   -1.0895   -0.9549 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4757   -2.7989   -0.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9175    2.7335   -0.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8335    2.3143   -1.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4235    2.9061    1.6086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7564    2.2602    1.9920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3949    3.0493    3.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7279    2.4034    3.5201 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3455    2.2911   -1.6230 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7696    2.7778   -1.8987 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1976    2.3355   -3.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9501    3.8120   -1.5702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8733    4.0283   -2.7710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9899    5.5260   -3.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5936   -0.1477    0.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2665    2.0565    0.1508 P   0  3  0  0  0  0  0  0  0  0  0  0
   12.7935   12.5099   11.1460 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.7821   13.9645   11.1393 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4317   11.9986   11.1417 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5083   12.0203   12.3146 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.6426   11.9249    9.6535 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6616   10.5260    9.6458 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.9551   12.4091    9.6436 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.9660   12.3883    8.5201 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.3169   20.9483   19.9404 S   0  0  0  0  0  0  0  0  0  0  0  0
   21.3055   22.4029   19.9338 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9551   20.4370   19.9361 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0317   20.4588   21.1090 O   0  5  0  0  0  0  0  0  0  0  0  0
   22.1660   20.3633   18.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1850   18.9645   18.4403 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.4785   20.8476   18.4380 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.4894   20.8268   17.3146 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  8 10  1  0
  8 11  1  0
  9 12  1  0
  9 13  1  0
 27 14  1  0
 27 15  1  0
 27 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 14 20  1  0
 20 21  1  0
 21 22  1  0
 15 23  1  0
 23 24  1  0
 24 25  1  0
  3 26  1  0
  3 27  1  0
 28 29  2  0
 28 30  2  0
 28 31  1  0
 28 32  1  0
 32 33  1  0
 32 34  1  0
 32 35  1  0
 36 37  2  0
 36 38  2  0
 36 39  1  0
 36 40  1  0
 40 41  1  0
 40 42  1  0
 40 43  1  0
M  CHG  4   9   1  27   1  31  -1  39  -1
M  END
>  <MOL_ID>
molbank-2023-M1710-s002-mod

>  <DOI>
10.3390/M1710

$$$$

File : molbank-2023-M1709-s002.mol

  0  0  0     0  0              0 V3000
  V30 BEGIN CTAB
  V30 COUNTS 26 28 2 0 0
  V30 BEGIN ATOM
  V30 1 C 0.360957 -0.408205 0.000000 0
  V30 2 C 1.072947 0.002863 0.000000 0
  V30 3 C -0.351033 0.002863 0.000000 0
  V30 4 C -0.351033 0.825000 0.000000 0
  V30 5 C -1.063024 1.236068 0.000000 0
  V30 6 C -1.063024 2.058203 0.000000 0
  V30 7 C -0.351033 2.469271 0.000000 0
  V30 8 C 0.360957 2.058203 0.000000 0
  V30 9 C 0.360957 1.236068 0.000000 0
  V30 10 C 1.784938 -0.408205 0.000000 0
  V30 11 C 2.496928 0.002863 0.000000 0
  V30 12 C 3.208919 -0.408205 0.000000 0
  V30 13 C 3.208919 -1.230340 0.000000 0
  V30 14 C 2.496928 -1.641408 0.000000 0
  V30 15 C 1.784938 -1.230340 0.000000 0
  V30 16 C -1.065504 -0.409636 0.000000 0
  V30 17 C -1.779975 0.002864 0.000000 0
  V30 18 C -2.494447 -0.409636 0.000000 0
  V30 19 C -2.494447 -1.234636 0.000000 0
  V30 20 C -1.779975 -1.647137 0.000000 0
  V30 21 C -1.065504 -1.234636 0.000000 0
  V30 22 O -1.779975 0.827864 0.000000 0
  V30 23 O -3.208918 -1.647136 0.000000 0
  V30 24 C -3.208919 -2.469271 0.000000 0
  V30 25 O -0.351033 -1.647136 0.000000 0
  V30 26 C 0.360957 -1.236068 0.000000 0
  V30 END ATOM
  V30 BEGIN BOND
  V30 1 1 23 24
  V30 2 1 19 23
  V30 3 1 25 26
  V30 4 1 21 25
  V30 5 2 1 2
  V30 6 1 1 3
  V30 7 1 3 4
  V30 8 2 4 5
  V30 9 1 5 6
  V30 10 2 6 7
  V30 11 1 7 8
  V30 12 2 8 9
  V30 13 1 9 4
  V30 14 1 2 10
  V30 15 2 10 11
  V30 16 1 11 12
  V30 17 2 12 13
  V30 18 1 13 14
  V30 19 2 14 15
  V30 20 1 15 10
  V30 21 1 3 16
  V30 22 2 16 17
  V30 23 1 17 18
  V30 24 2 18 19
  V30 25 1 19 20
  V30 26 2 20 21
  V30 27 1 21 16
  V30 28 1 17 22
  V30 END BOND
  V30 BEGIN SGROUP
  V30 1 SUP 1 ATOMS=(2 23 24) XBONDS=(1 2) LABEL="^OMe" CSTATE=(4 2 0.714471 -
  V30 0.412500 0)
  V30 2 SUP 2 ATOMS=(2 25 26) XBONDS=(1 4) LABEL=OMe CSTATE=(4 4 -0.714471 -
  V30 0.412500 0)
  V30 END SGROUP
  V30 END CTAB
  END
>  <MOL_ID>
molbank-2023-M1709-s002

>  <DOI>
10.3390/M1709

$$$$

File : molbank-2023-M1709-s002-mod.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 28 2 0 0
M  V30 BEGIN ATOM
M  V30 1 C 0.360957 -0.408205 0.000000 0
M  V30 2 C 1.072947 0.002863 0.000000 0
M  V30 3 C -0.351033 0.002863 0.000000 0
M  V30 4 C -0.351033 0.825000 0.000000 0
M  V30 5 C -1.063024 1.236068 0.000000 0
M  V30 6 C -1.063024 2.058203 0.000000 0
M  V30 7 C -0.351033 2.469271 0.000000 0
M  V30 8 C 0.360957 2.058203 0.000000 0
M  V30 9 C 0.360957 1.236068 0.000000 0
M  V30 10 C 1.784938 -0.408205 0.000000 0
M  V30 11 C 2.496928 0.002863 0.000000 0
M  V30 12 C 3.208919 -0.408205 0.000000 0
M  V30 13 C 3.208919 -1.230340 0.000000 0
M  V30 14 C 2.496928 -1.641408 0.000000 0
M  V30 15 C 1.784938 -1.230340 0.000000 0
M  V30 16 C -1.065504 -0.409636 0.000000 0
M  V30 17 C -1.779975 0.002864 0.000000 0
M  V30 18 C -2.494447 -0.409636 0.000000 0
M  V30 19 C -2.494447 -1.234636 0.000000 0
M  V30 20 C -1.779975 -1.647137 0.000000 0
M  V30 21 C -1.065504 -1.234636 0.000000 0
M  V30 22 O -1.779975 0.827864 0.000000 0
M  V30 23 O -3.208918 -1.647136 0.000000 0
M  V30 24 C -3.208919 -2.469271 0.000000 0
M  V30 25 O -0.351033 -1.647136 0.000000 0
M  V30 26 C 0.360957 -1.236068 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 23 24
M  V30 2 1 19 23
M  V30 3 1 25 26
M  V30 4 1 21 25
M  V30 5 2 1 2
M  V30 6 1 1 3
M  V30 7 1 3 4
M  V30 8 2 4 5
M  V30 9 1 5 6
M  V30 10 2 6 7
M  V30 11 1 7 8
M  V30 12 2 8 9
M  V30 13 1 9 4
M  V30 14 1 2 10
M  V30 15 2 10 11
M  V30 16 1 11 12
M  V30 17 2 12 13
M  V30 18 1 13 14
M  V30 19 2 14 15
M  V30 20 1 15 10
M  V30 21 1 3 16
M  V30 22 2 16 17
M  V30 23 1 17 18
M  V30 24 2 18 19
M  V30 25 1 19 20
M  V30 26 2 20 21
M  V30 27 1 21 16
M  V30 28 1 17 22
M  V30 END BOND
M  V30 BEGIN SGROUP
M  V30 1 SUP 1 ATOMS=(2 23 24) XBONDS=(1 2) LABEL="^OMe" CSTATE=(4 2 0.714471 -
M  V30 0.412500 0)
M  V30 2 SUP 2 ATOMS=(2 25 26) XBONDS=(1 4) LABEL=OMe CSTATE=(4 4 -0.714471 -
M  V30 0.412500 0)
M  V30 END SGROUP
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2023-M1709-s002-mod

>  <DOI>
10.3390/M1709

$$$$

File : molbank-2023-M1708-s002.mol

 20 20  0  0  0  0  0  0  0  0999 V2000
   26.6735   -7.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6735   -7.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3702   -8.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0669   -7.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0669   -7.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3702   -6.5992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7636   -6.5992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4603   -7.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1570   -6.5992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8536   -7.0014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.5503   -6.5992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2471   -7.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9437   -6.5992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6404   -7.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9437   -5.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1570   -5.7947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.9768   -8.2081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.9768   -8.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9768   -6.5992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.9768   -6.5992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  5  1  0
  8  7  2  0
  9  8  1  0
 10  9  1  0
 10 11  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 13  1  0
 16  9  2  0
 17  2  1  0
  1 19  1  0
 17 18  1  0
 19 20  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  17  18
M  SBL   1  1  17
M  SMT   1 ^OMe
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  19  20
M  SBL   2  1  18
M  SMT   2 ^OMe
M  END
>  <MOL_ID>
molbank-2023-M1708-s002

>  <DOI>
10.3390/M1708

$$$$

File : molbank-2023-M1708-s002-mod.mol

 20 20  0  0  0  0  0  0  0  0999 V2000
    2.3956    1.4146   -0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1743    2.0874    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0166    1.3731    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2239   -0.6868   -0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4238    0.0341   -0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2470   -2.1562   -0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0878   -2.8500   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1101   -4.2676   -0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0477   -4.9605   -0.0127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9505   -6.3862   -0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3549   -6.9932   -0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2509   -8.5196   -0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5953   -8.9935    1.2798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6511   -9.1256   -0.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1729   -4.8592   -0.0339 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1494    3.4454    0.0092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1354    4.0706    0.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5593    2.1183   -0.0207 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7732    1.3645   -0.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  5  1  0
  8  7  2  0
  9  8  1  0
 10  9  1  0
 10 11  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 13  1  0
 16  9  2  0
 17  2  1  0
  1 19  1  0
 17 18  1  0
 19 20  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  17  18
M  SBL   1  1  17
M  SMT   1 ^OMe
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  19  20
M  SBL   2  1  18
M  SMT   2 ^OMe
M  END
>  <MOL_ID>
molbank-2023-M1708-s002-mod

>  <DOI>
10.3390/M1708

$$$$

File : molbank-2023-M1707-s003.mol

 50 55  0  0  0  0  0  0  0  0999 V2000
   -3.5724    1.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.9249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4412   -1.3710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1356    2.4376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1356    1.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5481    3.1521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1356    3.8666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3450    3.3656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846    1.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    2.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846    2.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0396    3.5519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0396    0.6478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.3751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -3.1521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.8666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -3.8666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -3.1521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -2.4376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
  5 15  1  1
  3 16  1  6
  3 17  1  1
 16 18  2  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 25 26  1  0
 26 24  1  0
 26 27  2  0
 13 28  1  1
  9 29  1  1
 28 29  2  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 11 33  1  0
 33 34  1  0
 34 35  1  0
 35 12  1  0
 35 36  2  0
 33 37  2  0
 19 38  1  0
 25 39  1  0
 39 40  1  0
 12 41  1  6
 11 42  1  6
 10 43  1  6
  4 44  1  6
 38 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  2  0
 50 45  1  0
M  END
>  <MOL_ID>
molbank-2023-M1707-s003

>  <DOI>
10.3390/M1707

$$$$

File : molbank-2023-M1707-s003-mod.mol

 50 55  0  0  0  0  0  0  0  0999 V2000
    1.1705    4.3020   -5.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1429    5.4059   -4.8883 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8531    5.1092   -3.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8982    4.6618   -2.4849 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8780    3.6067   -2.8975 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1539    4.0798   -4.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6204    4.2082   -1.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5947    4.1415   -0.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4673    3.1806   -0.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1566    3.4767   -1.7788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6481    3.3110    0.6353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7466    2.2729    0.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3467    1.4589   -0.9092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2097    2.4172   -2.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5330    2.2579   -3.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4927    6.4216   -3.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9922    4.1169   -3.8025 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2834    6.8498   -2.0073 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2900    7.1044   -3.9679 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5743    6.5677   -5.3010 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6725    7.2286   -6.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8711    8.0656   -5.9532 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    6.8897   -7.6132 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8797    7.5322   -8.5954 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4848    7.4255  -11.0302 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1722    6.9801   -9.9668 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0254    6.1365  -10.1091 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0183    0.8449   -0.6380 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9637    1.7482   -0.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2782   -0.6392   -0.6611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6038   -1.3277    0.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0480   -1.1926   -2.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1226    2.8841    1.9863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7861    1.7961    2.3918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7271    1.3712    1.5435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4475    0.4175    1.7188 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7515    3.4367    2.6110 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8723    8.3833   -3.5536 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8197    6.8491  -12.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9387    7.4757  -13.4029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7190    2.7446    0.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0459    4.3238    0.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6788    4.4507   -1.7004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3045    5.5626   -2.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2584    8.1513   -3.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3576    8.2910   -3.8361 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6291    8.0787   -3.3370 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8014    7.7262   -2.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7022    7.5870   -1.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4311    7.8044   -1.6826 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
  5 15  1  0
  3 16  1  0
  3 17  1  0
 16 18  2  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 25 26  1  0
 26 24  1  0
 26 27  2  0
 13 28  1  0
  9 29  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 11 33  1  0
 33 34  1  0
 34 35  1  0
 35 12  1  0
 35 36  2  0
 33 37  2  0
 19 38  1  0
 25 39  1  0
 39 40  1  0
 12 41  1  0
 11 42  1  0
 10 43  1  0
  4 44  1  0
 38 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  2  0
 50 45  1  0
M  END
>  <MOL_ID>
molbank-2023-M1707-s003-mod

>  <DOI>
10.3390/M1707

$$$$

File : molbank-2023-M1707-s002.mol

 51 56  0  0  0  0  0  0  0  0999 V2000
   -3.5724    1.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.9249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4412   -1.3710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.9249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1356    2.4376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1356    1.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5481    3.1521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1356    3.8666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3450    3.3656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.3751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -3.1521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.8666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -3.8666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -3.1521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -2.4376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
  5 15  1  1
  3 16  1  6
  3 17  1  1
 16 18  2  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 25 24  1  0
 11 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 12  1  0
 29 30  2  0
 26 31  2  0
 13 32  1  1
  9 33  1  1
 32 33  2  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 19 37  1  0
 25 38  1  0
 25 39  2  0
 38 40  1  0
 40 41  1  0
 12 42  1  6
 11 43  1  6
  4 44  1  6
 10 45  1  6
 37 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  2  0
 51 46  1  0
M  END
>  <MOL_ID>
molbank-2023-M1707-s002

>  <DOI>
10.3390/M1707

$$$$

File : molbank-2023-M1707-s002-mod.mol

 51 56  0  0  0  0  0  0  0  0999 V2000
   -2.3270    2.0926   -0.5268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4222    3.6043   -0.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1228    4.1415    0.3360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3199    3.3307    1.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3186    1.8414    0.9090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6936    1.2940    0.5448 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0354    3.8664    1.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5234    3.1760    2.8288 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6003    1.6291    2.6050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2995    1.0394    2.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8728    0.8794    3.8804 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1148   -0.6388    3.5984 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8457   -0.8488    2.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4531   -0.4397    1.7892 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5574    1.6555   -0.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5188    5.4675    0.9806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2698    4.6225   -0.9259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2364    5.6866    2.1395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1823    6.3946    0.2618 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6496    6.0770   -1.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0997    5.6699   -1.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6851    5.6472    0.0245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7459    5.3310   -2.1705 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1555    4.9352   -2.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6362    4.6085   -3.5099 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9254    1.5552    4.7407 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3168    1.0930    4.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4290   -0.4205    4.8247 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5327   -1.1297    3.9164 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8491   -2.1579    3.3706 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6122    2.4740    5.4923 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8760    0.0148    1.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7777    1.3155    1.6375 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8498   -0.4735    0.4110 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1736   -0.7917   -0.9240 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9274    0.5912    0.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4362    7.7199    0.8321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9056    4.2190   -3.7069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8791    4.6972   -4.4473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2991    3.9207   -5.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7691    3.4971   -5.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -1.2036    4.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9930    0.9055    4.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9619    3.3111    2.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4802    1.2201    2.9146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3545    8.6721    0.3912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5498    9.4744   -0.7174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5576   10.3478   -1.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6295   10.4196   -0.4171 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8245    9.6176    0.6918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1694    8.7473    1.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
  5 15  1  0
  3 16  1  0
  3 17  1  0
 16 18  2  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 25 24  1  0
 11 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 12  1  0
 29 30  2  0
 26 31  2  0
 13 32  1  0
  9 33  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 19 37  1  0
 25 38  1  0
 25 39  2  0
 38 40  1  0
 40 41  1  0
 12 42  1  0
 11 43  1  0
  4 44  1  0
 10 45  1  0
 37 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  2  0
 51 46  1  0
M  END
>  <MOL_ID>
molbank-2023-M1707-s002-mod

>  <DOI>
10.3390/M1707

$$$$

File : molbank-2023-M1706-s002.mol

 18 19  0  0  0  0  0  0  0  0999 V2000
   26.5126   -7.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5126   -8.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3300   -8.3814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8352   -7.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3300   -6.9908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.6946   -7.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1243   -6.9418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.1243   -8.4304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.9838   -8.4304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.4135   -9.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2729   -9.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7027   -9.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5621   -9.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9918   -9.1747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.5621   -8.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7027   -8.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9838   -9.9190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.8173   -6.7512    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  1  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 10 17  2  0
  1 18  1  0
M  END
>  <MOL_ID>
molbank-2023-M1706-s002

>  <DOI>
10.3390/M1706

$$$$

File : molbank-2023-M1706-s002-mod.mol

 18 19  0  0  0  0  0  0  0  0999 V2000
   -6.2508   -0.6120    0.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9859    0.5240    0.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0848    1.5990    0.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8297    1.0600    0.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9521   -0.2841    0.0181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5705    1.8099    0.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5870    3.0269    0.0355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3943    1.1520    0.0197 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1906    1.8689    0.0179 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0144    1.2109    0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2584    1.9691    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4894    1.3063   -0.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6519    2.0526   -0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6105    3.3701   -0.0142 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4718    4.0340    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2619    3.3672    0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9427   -2.3718    0.0221 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  1  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 10 17  2  0
  1 18  1  0
M  END
>  <MOL_ID>
molbank-2023-M1706-s002-mod

>  <DOI>
10.3390/M1706

$$$$

File : molbank-2023-M1705-s002.mol

 55 58  0  0  0  0  0  0  0  0999 V2000
   -0.3180   -1.1706    0.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9050   -0.7031    0.0641 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8351    0.6471    0.0100 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4331    1.0310   -0.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2619   -0.1220    0.0513 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7528    2.4708   -0.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7137   -0.1942    0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4089   -1.3647   -0.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8104   -1.3934   -0.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5627   -0.2424   -0.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9045    0.9134    0.2389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5030    0.9192    0.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7374    2.9835   -1.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9856    4.3650   -1.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2004    5.2745   -0.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1676    4.7882    0.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0456    3.4032    0.5187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6268   -2.8654    0.3155 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0001   -3.6726    0.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8284   -5.1949    0.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2703   -5.7506    0.1340 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0383   -6.0836   -0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3407   -5.6009   -0.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4164   -6.4989   -0.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1997   -7.8768   -0.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9056   -8.3675   -0.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8302   -7.4801    0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5454    6.5873   -0.5359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6100    7.5631   -0.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9041   -0.3860   -0.3693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6575    0.8086   -0.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0674    0.4128   -0.9850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9276   -2.2985   -0.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3100   -2.3253   -0.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4493    1.8293    0.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0737    1.8325    0.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3421    2.3262   -1.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7930    4.7389   -1.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4881    5.4504    0.9751 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8685    3.0514    1.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6523   -3.3855    0.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4355   -3.3646   -0.8759 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5572   -4.5383   -0.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4318   -6.1239   -0.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0397   -8.5648   -0.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7241   -9.4415   -0.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8224   -7.8838    0.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9900    8.5475   -0.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3642    7.4279   -0.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5166    7.5568    1.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7053    1.3870    0.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2105    1.4139   -1.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5226   -0.2353   -0.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0552   -0.1534   -1.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6984    1.2965   -1.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 18  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  1  1  0  0  0  0
  5  7  1  0  0  0  0
  6 13  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 33  1  0  0  0  0
  9 10  2  0  0  0  0
  9 34  1  0  0  0  0
 10 30  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 35  1  0  0  0  0
 12  7  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  1  0  0  0  0
 13 37  1  0  0  0  0
 14 15  2  0  0  0  0
 14 38  1  0  0  0  0
 15 28  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 39  1  0  0  0  0
 17  6  1  0  0  0  0
 17 40  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 43  1  0  0  0  0
 24 25  2  0  0  0  0
 24 44  1  0  0  0  0
 25 26  1  0  0  0  0
 25 45  1  0  0  0  0
 26 27  2  0  0  0  0
 26 46  1  0  0  0  0
 27 22  1  0  0  0  0
 27 47  1  0  0  0  0
 28 29  1  0  0  0  0
 29 48  1  0  0  0  0
 29 49  1  0  0  0  0
 29 50  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 51  1  0  0  0  0
 31 52  1  0  0  0  0
 32 53  1  0  0  0  0
 32 54  1  0  0  0  0
 32 55  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2023-M1705-s002

>  <DOI>
10.3390/M1705

$$$$

File : molbank-2023-M1705-s002-mod.mol

 55 58  0  0  0  0  0  0  0  0999 V2000
   -2.9155    4.7251   -0.8790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1200    5.0917   -0.5026 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4322    4.5168    0.6033 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4489    3.7422    1.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4433    3.8555    0.0660 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4248    2.9088    2.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1976    3.2095    0.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1266    1.8350   -0.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0989    1.1991   -0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2599    1.9349    0.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1898    3.3091    0.2771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0356    3.9453    0.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2106    2.4337    2.7200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1924    1.6570    3.8587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3794    1.3473    4.5092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5892    1.8178    4.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6156    2.5991    2.8805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0673    5.2542   -2.3299 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3129    6.3615   -3.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7916    6.9487   -4.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6870    6.6483   -4.7221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6232    7.8869   -5.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1430    8.4340   -6.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9282    9.3123   -7.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1887    9.6524   -6.5442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6710    9.1152   -5.3633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9000    8.2314   -4.6382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3572    0.5814    5.6313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6143    0.3010    6.2504 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4668    1.3090    0.1115 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6207    2.1283    0.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8762    1.2541    0.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0301    1.2626   -0.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1540    0.1293   -0.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0940    3.8815    0.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0901    5.0152    0.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2869    2.6742    2.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2535    1.2892    4.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5103    1.5747    4.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5566    2.9681    2.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2258    5.8007   -3.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5270    7.1643   -2.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1600    8.1689   -6.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5589    9.7356   -7.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7992   10.3403   -7.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6554    9.3858   -5.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2795    7.8096   -3.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4544   -0.3177    7.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0916    1.2360    6.5434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2556   -0.2294    5.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6819    2.8689   -0.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5452    2.6355    1.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8150    0.5136    1.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9517    0.7469   -0.6705 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7564    1.8790    0.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 18  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  1  1  0  0  0  0
  5  7  1  0  0  0  0
  6 13  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 33  1  0  0  0  0
  9 10  2  0  0  0  0
  9 34  1  0  0  0  0
 10 30  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 35  1  0  0  0  0
 12  7  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  1  0  0  0  0
 13 37  1  0  0  0  0
 14 15  2  0  0  0  0
 14 38  1  0  0  0  0
 15 28  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 39  1  0  0  0  0
 17  6  1  0  0  0  0
 17 40  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 43  1  0  0  0  0
 24 25  2  0  0  0  0
 24 44  1  0  0  0  0
 25 26  1  0  0  0  0
 25 45  1  0  0  0  0
 26 27  2  0  0  0  0
 26 46  1  0  0  0  0
 27 22  1  0  0  0  0
 27 47  1  0  0  0  0
 28 29  1  0  0  0  0
 29 48  1  0  0  0  0
 29 49  1  0  0  0  0
 29 50  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 51  1  0  0  0  0
 31 52  1  0  0  0  0
 32 53  1  0  0  0  0
 32 54  1  0  0  0  0
 32 55  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2023-M1705-s002-mod

>  <DOI>
10.3390/M1705

$$$$

File : molbank-2023-M1704-s003.mol

 33 33  0  0  0  0  0  0  0  0999 V2000
   -1.3510   -0.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6755   -0.2755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6755   -0.2755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3510   -0.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0265   -0.2755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7020   -0.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3775   -0.2755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0530   -0.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7286   -0.2755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4041   -0.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0796   -0.2755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7551   -0.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4306   -0.2755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0265   -0.2755    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7020   -0.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3775   -0.2755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0530   -0.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7286   -0.2755    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4041   -0.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0796   -0.2755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0796    0.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7551    0.8944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4306    0.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4306   -0.2755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7551   -0.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7551    0.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3067    1.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2036    1.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9304    0.4778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7286   -1.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3510   -1.4455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6123    0.4961    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  1 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 21  2  0
 24 27  1  6
 22 27  1  6
 23 28  1  0
 23 29  1  0
 19 30  1  0
 19 31  1  0
  1 32  2  0
M  CHG  2  19   1  33  -1
M  END
>  <MOL_ID>
molbank-2023-M1704-s003

>  <DOI>
10.3390/M1704

$$$$

File : molbank-2023-M1704-s003-mod.mol

 33 33  0  0  0  0  0  0  0  0999 V2000
    5.6330   -5.5836   -7.3141 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5714   -5.9159   -8.7827 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8877   -6.5656   -9.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8252   -6.9029  -10.7053 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1415   -7.5526  -11.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0790   -7.8900  -12.6278 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3953   -8.5396  -13.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3328   -8.8770  -14.5504 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6491   -9.5266  -14.9819 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5866   -9.8640  -16.4729 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9029  -10.5137  -16.9044 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8404  -10.8510  -18.3954 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1566  -11.5007  -18.8270 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0941  -11.8381  -20.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5785   -5.0003   -6.7104 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6384   -4.6773   -5.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3221   -4.0277   -4.8512 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3846   -3.6903   -3.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1208   -3.0665   -2.9458 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1808   -2.7426   -1.5142 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8843   -2.1027   -1.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6522   -0.6117   -1.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3049   -0.6433   -0.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3656   -2.1318   -0.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0855   -2.8128   -0.5600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7357   -0.4010   -1.9184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0187    1.5258    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5120   -0.6033    1.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0116   -3.9979   -3.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9062   -1.8353   -3.7179 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6313   -5.8411   -6.6754 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1566    6.5258    6.3142 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  1 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 21  2  0
 24 27  1  0
 22 27  1  0
 23 28  1  0
 23 29  1  0
 19 30  1  0
 19 31  1  0
  1 32  2  0
M  CHG  2  19   1  33  -1
M  END
>  <MOL_ID>
molbank-2023-M1704-s003-mod

>  <DOI>
10.3390/M1704

$$$$

File : molbank-2023-M1704-s002.mol

 31 31  0  0  0  0  0  0  0  0999 V2000
   -0.6755   -0.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.2755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6755   -0.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3510   -0.2755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0265   -0.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7020   -0.2755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3775   -0.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0530   -0.2755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7286   -0.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4041   -0.2755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0796   -0.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7551   -0.2755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3510   -0.2755    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0265   -0.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7020   -0.2755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3775   -0.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0530   -0.2755    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7286   -0.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4041   -0.2755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4041    0.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0796    0.8944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7551    0.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7551   -0.2755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0796   -0.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0796    0.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6312    1.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5280    1.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2549    0.4778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0530   -1.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6755   -1.4455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8979    0.4961    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  1 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 19  2  0
 22 25  1  6
 20 25  1  6
 21 26  1  0
 21 27  1  0
 17 28  1  0
 17 29  1  0
  1 30  2  0
M  CHG  2  17   1  31  -1
M  END
>  <MOL_ID>
molbank-2023-M1704-s002

>  <DOI>
10.3390/M1704

$$$$

File : molbank-2023-M1704-s002-mod.mol

 31 31  0  0  0  0  0  0  0  0999 V2000
    5.6330   -5.5836   -7.3141 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5714   -5.9159   -8.7827 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8877   -6.5656   -9.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8252   -6.9029  -10.7053 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1415   -7.5526  -11.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0790   -7.8900  -12.6278 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3953   -8.5396  -13.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3328   -8.8770  -14.5504 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6491   -9.5266  -14.9819 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5866   -9.8640  -16.4729 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9029  -10.5137  -16.9044 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8404  -10.8510  -18.3954 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5785   -5.0003   -6.7104 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6384   -4.6773   -5.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3221   -4.0277   -4.8512 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3846   -3.6903   -3.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1208   -3.0665   -2.9458 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1808   -2.7426   -1.5142 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8843   -2.1027   -1.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6522   -0.6117   -1.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3049   -0.6433   -0.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3656   -2.1318   -0.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0855   -2.8128   -0.5600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7357   -0.4010   -1.9184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0187    1.5258    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5120   -0.6033    1.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0116   -3.9979   -3.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9062   -1.8353   -3.7179 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6313   -5.8411   -6.6754 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9029    6.5258    6.3142 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  1 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 19  2  0
 22 25  1  0
 20 25  1  0
 21 26  1  0
 21 27  1  0
 17 28  1  0
 17 29  1  0
  1 30  2  0
M  CHG  2  17   1  31  -1
M  END
>  <MOL_ID>
molbank-2023-M1704-s002-mod

>  <DOI>
10.3390/M1704

$$$$

File : molbank-2023-M1703-s003.mol

 66 72  0  0  0  0  0  0  0  0999 V2000
   -1.0504   17.9744    7.9403 C      0
   -1.2846   19.3213    8.1407 C      0
   -0.4047   20.2659    7.5949 C      0
    0.7288   19.8152    6.8677 C      0
    0.9956   18.4605    6.6815 C      0
    0.0855   17.5504    7.2085 C      0
    0.2678   16.1451    6.9902 C      0
    0.3805   14.9578    6.8217 C      0
    0.4924   13.5575    6.5883 C      0
    1.5840   13.0273    5.8925 C      0
    1.6348   11.6743    5.6635 C      0
   -0.3339   11.3321    6.7486 C      0
   -0.4847   12.6683    7.0319 C      0
   -1.0038   24.0131    7.6028 C      0
   -1.2628   22.7043    7.9477 C      0
   -0.3988   21.7027    7.5061 C      0
    0.7369   22.0607    6.7330 C      0
    1.0202   23.3764    6.4100 C      0
    0.1337   24.3571    6.8512 C      0
    0.3549   25.7410    6.5193 C      0
    0.5050   26.9022    6.2696 C      0
    0.6500   28.3039    6.0042 C      0
    1.8393   28.8395    5.5126 C      0
    1.9334   30.2103    5.3268 C      0
   -0.2022   30.5395    6.0341 C      0
   -0.3915   29.1937    6.2720 C      0
    1.4161   20.9060    6.3729 N      0
    2.0280   20.8928    5.6407 H      0
    0.6853   10.8117    6.0671 N      0
    0.9413   31.0599    5.5895 N      0
    4.5073   14.2674    8.4060 C      0
    4.3285   15.5635    8.8309 C      0
    4.4790   16.6151    7.9187 C      0
    4.8300   16.3100    6.5746 C      0
    4.9892   15.0073    6.1410 C      0
    4.8331   13.9801    7.0681 C      0
    4.9913   12.6070    6.6702 C      0
    5.1004   11.4515    6.3740 C      0
    5.1934   10.0475    6.1049 C      0
    4.9827    9.5137    4.8374 C      0
    5.0091    8.1366    4.6800 C      0
    5.4876    7.7946    6.8809 C      0
    5.4619    9.1478    7.1464 C      0
    4.1466   20.3081    8.7692 C      0
    4.1246   18.9557    9.0337 C      0
    4.3945   18.0458    8.0006 C      0
    4.7092   18.5451    6.7147 C      0
    4.7289   19.9044    6.4325 C      0
    4.4382   20.7827    7.4733 C      0
    4.4583   22.2053    7.2301 C      0
    4.5123   23.3797    7.0259 C      0
    4.6644   24.7829    6.7611 C      0
    4.7324   25.2735    5.4613 C      0
    4.9157   26.6235    5.2641 C      0
    4.9655   27.0373    7.5044 C      0
    4.7812   25.7060    7.8093 C      0
    4.9426   17.4828    5.8612 N      0
    5.3433   17.5567    5.1486 H      0
    5.2452    7.2742    5.6705 N      0
    5.0392   27.5216    6.2661 N      0
    0.4020    8.3070    4.7383 O      0
    0.7000    7.6257    5.1517 H      0
    0.5376    8.9552    5.2706 H      0
    5.6214    4.6001    4.9866 O      0
    5.5975    4.0369    5.6229 H      0
    5.4701    5.3489    5.3603 H      0
  1  2  1
  1  6  1
  2  3  1
  3  4  1
  3 16  1
  4  5  1
  4 27  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
  9 13  1
 10 11  1
 11 29  1
 12 13  1
 12 29  1
 14 15  1
 14 19  1
 15 16  1
 16 17  1
 17 18  1
 17 27  1
 18 19  1
 19 20  1
 20 21  1
 21 22  1
 22 23  1
 22 26  1
 23 24  1
 24 30  1
 25 26  1
 25 30  1
 27 28  1
 31 32  1
 31 36  1
 32 33  1
 33 34  1
 33 46  1
 34 35  1
 34 57  1
 35 36  1
 36 37  1
 37 38  1
 38 39  1
 39 40  1
 39 43  1
 40 41  1
 41 59  1
 42 43  1
 42 59  1
 44 45  1
 44 49  1
 45 46  1
 46 47  1
 47 48  1
 47 57  1
 48 49  1
 49 50  1
 50 51  1
 51 52  1
 52 53  1
 52 56  1
 53 54  1
 54 60  1
 55 56  1
 55 60  1
 57 58  1
 61 62  1
 61 63  1
 64 65  1
 64 66  1
M  END
>  <MOL_ID>
molbank-2023-M1703-s003

>  <DOI>
10.3390/M1703

$$$$

File : molbank-2023-M1703-s003-mod.mol

 66 72  0  0  0  0  0  0  0  0999 V2000
    4.0654    2.0772    1.1714 C      0
    3.4725    0.6793    0.8914 C      0
    1.9902    0.7883    1.0885 C      0
    1.4351    1.7504   -0.0022 C      0
    1.8955    3.1408    0.3841 C      0
    3.4329    3.1358    0.2740 C      0
    3.9652    4.5125    0.6768 C      0
    5.4780    4.5599    0.4529 C      0
    6.0103    5.9366    0.8557 C      0
    7.5378    5.9454    0.7507 C      0
    8.0600    7.3419    1.0958 C      0
    6.0190    8.3677    0.2870 C      0
    5.4359    7.0018   -0.0823 C      0
    0.2384   -2.6462    1.1651 C      0
    1.4842   -1.7857    0.8676 C      0
    1.0561   -0.3554    1.0930 C      0
    0.0021   -0.0041    0.0020 C      0
   -1.2583   -0.7425    0.3883 C      0
   -0.9445   -2.2465    0.2894 C      0
   -0.6221   -2.5920   -1.1658 C      0
   -0.4304   -4.1039   -1.3006 C      0
   -0.1080   -4.4494   -2.7558 C      0
    0.2034   -5.9442   -2.8699 C      0
    0.4653   -6.2953   -4.3362 C      0
   -1.0078   -4.5222   -5.0836 C      0
   -1.3131   -4.1168   -3.6398 C      0
   -0.0180    1.4737    0.0101 N      0
   -0.4618    1.8338   -0.8214 H      0
    7.4822    8.3245    0.1701 N      0
   -0.7174   -5.9606   -5.1398 N      0
   17.0407   18.2902   11.2564 C      0
   17.9297   19.1706   10.3619 C      0
   17.8154   20.5901   10.8809 C      0
   16.3323   21.0157   10.6565 C      0
   15.4864   20.2531   11.6476 C      0
   15.5910   18.7640   11.2633 C      0
   14.7974   17.9314   12.2722 C      0
   14.7498   16.4749   11.8062 C      0
   13.9562   15.6423   12.8152 C      0
   13.8012   14.2126   12.2894 C      0
   13.0600   13.3694   13.3294 C      0
   13.9364   14.7245   15.1371 C      0
   14.7038   15.6082   14.1510 C      0
   20.4156   23.1884    9.6584 C      0
   19.9704   21.9444   10.4433 C      0
   18.5136   21.6889   10.0990 C      0
   17.7135   22.9128   10.6535 C      0
   18.0605   24.1058    9.7900 C      0
   19.5553   24.4020    9.9970 C      0
   19.9620   25.5705    9.0969 C      0
   21.3993   25.9853    9.4178 C      0
   21.8060   27.1537    8.5177 C      0
   23.1967   27.6509    8.9217 C      0
   23.6235   28.7788    7.9795 C      0
   22.3087   27.8436    6.1714 C      0
   21.8427   26.6878    7.0596 C      0
   16.3125   22.4749   10.6645 N      0
   15.8150   22.8342    9.8636 H      0
   13.8155   13.3677   14.5886 N      0
   23.6437   28.2826    6.5975 N      0
   28.6437   34.7457   20.1433 O      0
   28.6568   33.7788   20.1380 H      0
   29.5216   35.1510   20.1371 H      0
   34.5216   41.1179   25.1495 O      0
   34.5347   40.1510   25.1442 H      0
   35.3996   41.5232   25.1433 H      0
  1  2  1
  1  6  1
  2  3  1
  3  4  1
  3 16  1
  4  5  1
  4 27  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
  9 13  1
 10 11  1
 11 29  1
 12 13  1
 12 29  1
 14 15  1
 14 19  1
 15 16  1
 16 17  1
 17 18  1
 17 27  1
 18 19  1
 19 20  1
 20 21  1
 21 22  1
 22 23  1
 22 26  1
 23 24  1
 24 30  1
 25 26  1
 25 30  1
 27 28  1
 31 32  1
 31 36  1
 32 33  1
 33 34  1
 33 46  1
 34 35  1
 34 57  1
 35 36  1
 36 37  1
 37 38  1
 38 39  1
 39 40  1
 39 43  1
 40 41  1
 41 59  1
 42 43  1
 42 59  1
 44 45  1
 44 49  1
 45 46  1
 46 47  1
 47 48  1
 47 57  1
 48 49  1
 49 50  1
 50 51  1
 51 52  1
 52 53  1
 52 56  1
 53 54  1
 54 60  1
 55 56  1
 55 60  1
 57 58  1
 61 62  1
 61 63  1
 64 65  1
 64 66  1
M  END
>  <MOL_ID>
molbank-2023-M1703-s003-mod

>  <DOI>
10.3390/M1703

$$$$

File : molbank-2023-M1703-s002.mol

 94100  0  0  0  0  0  0  0  0999 V2000
   -1.0504   17.9744    7.9403 C      0
   -1.6525   17.3309    8.2947 H      0
   -1.2846   19.3213    8.1407 C      0
   -2.0378   19.6053    8.6452 H      0
   -0.4047   20.2659    7.5949 C      0
    0.7288   19.8152    6.8677 C      0
    0.9956   18.4605    6.6815 C      0
    1.7689   18.1699    6.2126 H      0
    0.0855   17.5504    7.2085 C      0
    0.2678   16.1451    6.9902 C      0
    0.3805   14.9578    6.8217 C      0
    0.4924   13.5575    6.5883 C      0
    1.5840   13.0273    5.8925 C      0
    2.2803   13.5949    5.5829 H      0
    1.6348   11.6743    5.6635 C      0
    2.3835   11.3276    5.1928 H      0
   -0.3339   11.3321    6.7486 C      0
   -1.0054   10.7366    7.0609 H      0
   -0.4847   12.6683    7.0319 C      0
   -1.2384   12.9792    7.5195 H      0
   -1.0038   24.0131    7.6028 C      0
   -1.6046   24.6956    7.8780 H      0
   -1.2628   22.7043    7.9477 C      0
   -2.0201   22.4874    8.4789 H      0
   -0.3988   21.7027    7.5061 C      0
    0.7369   22.0607    6.7330 C      0
    1.0202   23.3764    6.4100 C      0
    1.7925   23.6032    5.9052 H      0
    0.1337   24.3571    6.8512 C      0
    0.3549   25.7410    6.5193 C      0
    0.5050   26.9022    6.2696 C      0
    0.6500   28.3039    6.0042 C      0
    1.8393   28.8395    5.5126 C      0
    2.5739   28.2735    5.3076 H      0
    1.9334   30.2103    5.3268 C      0
    2.7502   30.5631    4.9942 H      0
   -0.2022   30.5395    6.0341 C      0
   -0.9295   31.1291    6.1964 H      0
   -0.3915   29.1937    6.2720 C      0
   -1.2189   28.8768    6.6138 H      0
    1.4161   20.9060    6.3729 N      0
    2.0280   20.8928    5.6407 H      0
    0.6853   10.8117    6.0671 N      0
    0.9413   31.0599    5.5895 N      0
    4.5073   14.2674    8.4060 C      0
    4.4094   13.5548    9.0265 H      0
    4.3285   15.5635    8.8309 C      0
    4.1046   15.7438    9.7363 H      0
    4.4790   16.6151    7.9187 C      0
    4.8300   16.3100    6.5746 C      0
    4.9892   15.0073    6.1410 C      0
    5.2000   14.8178    5.2342 H      0
    4.8331   13.9801    7.0681 C      0
    4.9913   12.6070    6.6702 C      0
    5.1004   11.4515    6.3740 C      0
    5.1934   10.0475    6.1049 C      0
    4.9827    9.5137    4.8374 C      0
    4.8230   10.0826    4.0935 H      0
    5.0091    8.1366    4.6800 C      0
    4.8500    7.7847    3.8120 H      0
    5.4876    7.7946    6.8809 C      0
    5.6878    7.2000    7.5942 H      0
    5.4619    9.1478    7.1464 C      0
    5.6240    9.4670    8.0263 H      0
    4.1466   20.3081    8.7692 C      0
    3.9635   20.9266    9.4667 H      0
    4.1246   18.9557    9.0337 C      0
    3.9286   18.6420    9.9086 H      0
    4.3945   18.0458    8.0006 C      0
    4.7092   18.5451    6.7147 C      0
    4.7289   19.9044    6.4325 C      0
    4.9339   20.2235    5.5614 H      0
    4.4382   20.7827    7.4733 C      0
    4.4583   22.2053    7.2301 C      0
    4.5123   23.3797    7.0259 C      0
    4.6644   24.7829    6.7611 C      0
    4.7324   25.2735    5.4613 C      0
    4.6541   24.6849    4.7198 H      0
    4.9157   26.6235    5.2641 C      0
    4.9582   26.9427    4.3703 H      0
    4.9655   27.0373    7.5044 C      0
    5.0446   27.6506    8.2256 H      0
    4.7812   25.7060    7.8093 C      0
    4.7335   25.4192    8.7137 H      0
    4.9426   17.4828    5.8612 N      0
    5.3433   17.5567    5.1486 H      0
    5.2452    7.2742    5.6705 N      0
    5.0392   27.5216    6.2661 N      0
    0.4020    8.3070    4.7383 O      0
    0.7000    7.6257    5.1517 H      0
    0.5376    8.9552    5.2706 H      0
    5.6214    4.6001    4.9866 O      0
    5.5975    4.0369    5.6229 H      0
    5.4701    5.3489    5.3603 H      0
  1  2  1
  1  3  1
  1  9  1
  3  4  1
  3  5  1
  5  6  1
  5 25  1
  6  7  1
  6 41  1
  7  8  1
  7  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  1
 12 19  1
 13 14  1
 13 15  1
 15 16  1
 15 43  1
 17 18  1
 17 19  1
 17 43  1
 19 20  1
 21 22  1
 21 23  1
 21 29  1
 23 24  1
 23 25  1
 25 26  1
 26 27  1
 26 41  1
 27 28  1
 27 29  1
 29 30  1
 30 31  1
 31 32  1
 32 33  1
 32 39  1
 33 34  1
 33 35  1
 35 36  1
 35 44  1
 37 38  1
 37 39  1
 37 44  1
 39 40  1
 41 42  1
 45 46  1
 45 47  1
 45 53  1
 47 48  1
 47 49  1
 49 50  1
 49 69  1
 50 51  1
 50 85  1
 51 52  1
 51 53  1
 53 54  1
 54 55  1
 55 56  1
 56 57  1
 56 63  1
 57 58  1
 57 59  1
 59 60  1
 59 87  1
 61 62  1
 61 63  1
 61 87  1
 63 64  1
 65 66  1
 65 67  1
 65 73  1
 67 68  1
 67 69  1
 69 70  1
 70 71  1
 70 85  1
 71 72  1
 71 73  1
 73 74  1
 74 75  1
 75 76  1
 76 77  1
 76 83  1
 77 78  1
 77 79  1
 79 80  1
 79 88  1
 81 82  1
 81 83  1
 81 88  1
 83 84  1
 85 86  1
 89 90  1
 89 91  1
 92 93  1
 92 94  1
M  END
>  <MOL_ID>
molbank-2023-M1703-s002

>  <DOI>
10.3390/M1703

$$$$

File : molbank-2023-M1703-s002-mod.mol

 94100  0  0  0  0  0  0  0  0999 V2000
    4.0654    2.0772    1.1714 C      0
    5.1391    2.0498    0.9855 H      0
    3.4725    0.6793    0.8914 C      0
    3.8890   -0.0425    1.5940 H      0
    1.9902    0.7883    1.0885 C      0
    1.4351    1.7504   -0.0022 C      0
    1.8955    3.1408    0.3841 C      0
    1.4740    3.8777   -0.2995 H      0
    3.4329    3.1358    0.2740 C      0
    3.9652    4.5125    0.6768 C      0
    5.4780    4.5599    0.4529 C      0
    6.0103    5.9366    0.8557 C      0
    7.5378    5.9454    0.7507 C      0
    7.9547    5.2184    1.4477 H      0
    8.0600    7.3419    1.0958 C      0
    7.7752    7.5939    2.1173 H      0
    6.0190    8.3677    0.2870 C      0
    5.7437    8.6149    1.3123 H      0
    5.4359    7.0018   -0.0823 C      0
    5.6992    6.7601   -1.1120 H      0
    0.2384   -2.6462    1.1651 C      0
   -0.0370   -2.5231    2.2125 H      0
    1.4842   -1.7857    0.8676 C      0
    2.2910   -2.0467    1.5525 H      0
    1.0561   -0.3554    1.0930 C      0
    0.0021   -0.0041    0.0020 C      0
   -1.2583   -0.7425    0.3883 C      0
   -1.5407   -0.4876    1.4098 H      0
   -0.9445   -2.2465    0.2894 C      0
   -0.6221   -2.5920   -1.1658 C      0
   -0.4304   -4.1039   -1.3006 C      0
   -0.1080   -4.4494   -2.7558 C      0
    0.2034   -5.9442   -2.8699 C      0
    1.0871   -6.1782   -2.2762 H      0
    0.4653   -6.2953   -4.3362 C      0
    1.3227   -5.7277   -4.6980 H      0
   -1.0078   -4.5222   -5.0836 C      0
   -0.1436   -3.9629   -5.4419 H      0
   -1.3131   -4.1168   -3.6398 C      0
   -2.1864   -4.6647   -3.2858 H      0
   -0.0180    1.4737    0.0101 N      0
   -0.4618    1.8338   -0.8214 H      0
    7.4822    8.3245    0.1701 N      0
   -0.7174   -5.9606   -5.1398 N      0
   18.0309   18.5374   12.2976 C      0
   18.0667   17.5110   11.9325 H      0
   18.9199   19.4178   11.4030 C      0
   18.5719   19.3702   10.3712 H      0
   18.8056   20.8373   11.9220 C      0
   17.3225   21.2630   11.6977 C      0
   16.4766   20.5003   12.6888 C      0
   16.8570   20.6525   13.6989 H      0
   16.5812   19.0112   12.3044 C      0
   15.7876   18.1786   13.3134 C      0
   15.7400   16.7221   12.8474 C      0
   14.9464   15.8895   13.8563 C      0
   14.7914   14.4598   13.3306 C      0
   14.2226   14.4736   12.4009 H      0
   14.0502   13.6166   14.3706 C      0
   13.0600   14.0389   14.5416 H      0
   14.9266   14.9718   16.1782 C      0
   13.9323   15.3877   16.3408 H      0
   15.6940   15.8554   15.1922 C      0
   16.6933   15.4477   15.0397 H      0
   21.4058   23.4356   10.6996 C      0
   22.4451   23.6569   10.9426 H      0
   20.9606   22.1916   11.4845 C      0
   21.0624   22.3725   12.5545 H      0
   19.5038   21.9362   11.1402 C      0
   18.7037   23.1600   11.6947 C      0
   19.0507   24.3531   10.8311 C      0
   18.4566   25.2153   11.1339 H      0
   20.5455   24.6492   11.0381 C      0
   20.9522   25.8177   10.1380 C      0
   22.3895   26.2325   10.4590 C      0
   22.7962   27.4010    9.5589 C      0
   24.1869   27.8981    9.9628 C      0
   24.1569   28.2710   10.9866 H      0
   24.6137   29.0260    9.0206 C      0
   23.9070   29.8521    9.0996 H      0
   23.2989   28.0908    7.2125 C      0
   22.5984   28.9213    7.3000 H      0
   22.8329   26.9350    8.1008 C      0
   23.5255   26.0990    8.0033 H      0
   17.3027   22.7222   11.7057 N      0
   16.8052   23.0814   10.9047 H      0
   14.8057   13.6149   15.6298 N      0
   24.6339   28.5298    7.6387 N      0
   29.6339   35.8190   21.3470 O      0
   29.6470   34.8521   21.3417 H      0
   30.5118   36.2243   21.3408 H      0
   35.5118   42.1912   26.3533 O      0
   35.5249   41.2243   26.3479 H      0
   36.3898   42.5965   26.3470 H      0
  1  2  1
  1  3  1
  1  9  1
  3  4  1
  3  5  1
  5  6  1
  5 25  1
  6  7  1
  6 41  1
  7  8  1
  7  9  1
  9 10  1
 10 11  1
 11 12  1
 12 13  1
 12 19  1
 13 14  1
 13 15  1
 15 16  1
 15 43  1
 17 18  1
 17 19  1
 17 43  1
 19 20  1
 21 22  1
 21 23  1
 21 29  1
 23 24  1
 23 25  1
 25 26  1
 26 27  1
 26 41  1
 27 28  1
 27 29  1
 29 30  1
 30 31  1
 31 32  1
 32 33  1
 32 39  1
 33 34  1
 33 35  1
 35 36  1
 35 44  1
 37 38  1
 37 39  1
 37 44  1
 39 40  1
 41 42  1
 45 46  1
 45 47  1
 45 53  1
 47 48  1
 47 49  1
 49 50  1
 49 69  1
 50 51  1
 50 85  1
 51 52  1
 51 53  1
 53 54  1
 54 55  1
 55 56  1
 56 57  1
 56 63  1
 57 58  1
 57 59  1
 59 60  1
 59 87  1
 61 62  1
 61 63  1
 61 87  1
 63 64  1
 65 66  1
 65 67  1
 65 73  1
 67 68  1
 67 69  1
 69 70  1
 70 71  1
 70 85  1
 71 72  1
 71 73  1
 73 74  1
 74 75  1
 75 76  1
 76 77  1
 76 83  1
 77 78  1
 77 79  1
 79 80  1
 79 88  1
 81 82  1
 81 83  1
 81 88  1
 83 84  1
 85 86  1
 89 90  1
 89 91  1
 92 93  1
 92 94  1
M  END
>  <MOL_ID>
molbank-2023-M1703-s002-mod

>  <DOI>
10.3390/M1703

$$$$

File : molbank-2023-M1702-s002.mol

 17 18  0  0  0  0  0  0  0  0999 V2000
   29.2132   -9.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3937   -8.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3947   -7.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2152   -7.2764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0347   -7.7507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0337   -8.6975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8532   -9.1718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.6737   -8.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8552   -7.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8562   -6.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0367   -5.8570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2162   -6.3295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.0377   -4.9101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.5752   -7.2747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.7547   -7.7472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5732   -9.1684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.2122  -10.1170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  1  0
  9  5  1  0
 10  9  2  0
 11 10  1  0
 12 11  1  0
  4 12  1  0
 11 13  2  0
  3 14  1  0
 14 15  1  0
 16  2  1  0
  1 17  1  0
M  END
>  <MOL_ID>
molbank-2023-M1702-s002

>  <DOI>
10.3390/M1702

$$$$

File : molbank-2023-M1702-s002-mod.mol

 17 18  0  0  0  0  0  0  0  0999 V2000
   -2.3551    5.2679    0.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1337    5.9386    0.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0602    5.2292    0.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0442    3.8407    0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1870    3.1584    0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3900    3.8844    0.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5818    3.2312    0.0517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1390    2.9143    1.3289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1975    1.7399    0.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0126    1.0758    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1975    1.7980    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2025    3.1418    0.0070 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2557    1.1945   -0.0130 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2474    5.8958    0.0203 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8019    6.2194   -1.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1106    7.2977    0.0454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5179    5.9759    0.0626 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  1  0
  9  5  1  0
 10  9  2  0
 11 10  1  0
 12 11  1  0
  4 12  1  0
 11 13  2  0
  3 14  1  0
 14 15  1  0
 16  2  1  0
  1 17  1  0
M  END
>  <MOL_ID>
molbank-2023-M1702-s002-mod

>  <DOI>
10.3390/M1702

$$$$

File : molbank-2023-M1701-s002.mol

 42 45  0  0  0  0  0  0  0  0999 V2000
    2.4549    0.7993   -0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4568   -0.5923   -0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2437   -1.2747   -0.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0113   -0.6103   -0.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0206    0.8066   -0.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2502    1.5246   -0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1433   -1.3163   -0.0656 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3166   -0.6553   -0.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4156    0.7182   -0.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2351    1.4507   -0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2621   -2.6512   -0.0367 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2157    2.9472   -0.0715 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3125    3.4847    0.1906 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2642    4.8867    0.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2799    5.6800    0.6556 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3153    7.0780    0.5392 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3347    7.7216   -0.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3263    6.9228   -0.7626 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2893    5.5264   -0.6505 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3377    9.1350   -0.2070 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9073    9.5907   -1.2204 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9479   11.0029   -1.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8317   11.5889   -2.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9178   12.9773   -2.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1134   13.8060   -1.5488 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2294   13.2456   -0.6297 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1460   11.8552   -0.4927 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4102    1.3178    0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4035   -1.1223    0.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2008   -1.2855   -0.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3823    1.2064   -0.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2986    2.5368   -0.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1776   -2.9672   -0.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4860    5.2113    1.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5423    7.6724    1.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1466    7.3855   -1.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0756    4.9336   -1.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4617   10.9522   -2.8027 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6080   13.4090   -3.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1749   14.8849   -1.6579 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5985   13.8886   -0.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4433   11.4411    0.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 28  1  0  0  0  0
  2  3  1  0  0  0  0
  2 29  1  0  0  0  0
  3  4  2  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  2  0  0  0  0
  9 31  1  0  0  0  0
 10  5  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 34  1  0  0  0  0
 16 17  2  0  0  0  0
 16 35  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  2  0  0  0  0
 18 36  1  0  0  0  0
 19 14  1  0  0  0  0
 19 37  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 38  1  0  0  0  0
 24 25  2  0  0  0  0
 24 39  1  0  0  0  0
 25 26  1  0  0  0  0
 25 40  1  0  0  0  0
 26 27  2  0  0  0  0
 26 41  1  0  0  0  0
 27 22  1  0  0  0  0
 27 42  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2023-M1701-s002

>  <DOI>
10.3390/M1701

$$$$

File : molbank-2023-M1701-s002-mod.mol

 42 45  0  0  0  0  0  0  0  0999 V2000
   -1.0769   -8.8710   -0.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0566  -10.2553   -0.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1264  -10.9624   -0.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3666  -10.2866   -0.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3809   -8.8725   -0.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1125   -8.1455   -0.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5192  -10.9613   -0.0781 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6733  -10.3390   -0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7556   -8.9489   -0.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6111   -8.1996   -0.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0993  -12.3186   -0.0605 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0941   -6.7868   -0.0339 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0317   -6.1570   -0.0198 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0502   -4.7932   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2720   -4.1097    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2904   -2.7448    0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0877   -2.0284    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1340   -2.7117   -0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1526   -4.0767   -0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1062   -0.6642    0.0091 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0165    1.3619    0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1825    2.0808    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1558    3.4595    0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0540    4.1315    0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2451    3.4268    0.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2345    2.0479    0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0224   -8.3493   -0.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9919  -10.7952   -0.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5839  -10.9196   -0.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7204   -8.4636   -0.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6538   -7.1205   -0.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1003  -12.7163    0.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1998   -4.6624    0.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2329   -2.2175    0.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0617   -2.1590   -0.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0951   -4.6039   -0.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1273    1.5577   -0.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0812    4.0162    0.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0687    5.2114    0.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1853    3.9581    0.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1648    1.4993    0.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 28  1  0  0  0  0
  2  3  1  0  0  0  0
  2 29  1  0  0  0  0
  3  4  2  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  2  0  0  0  0
  9 31  1  0  0  0  0
 10  5  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 34  1  0  0  0  0
 16 17  2  0  0  0  0
 16 35  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  2  0  0  0  0
 18 36  1  0  0  0  0
 19 14  1  0  0  0  0
 19 37  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 38  1  0  0  0  0
 24 25  2  0  0  0  0
 24 39  1  0  0  0  0
 25 26  1  0  0  0  0
 25 40  1  0  0  0  0
 26 27  2  0  0  0  0
 26 41  1  0  0  0  0
 27 22  1  0  0  0  0
 27 42  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2023-M1701-s002-mod

>  <DOI>
10.3390/M1701

$$$$

File : molbank-2023-M1700-s002.mol

 13 14  0  0  0  0  0  0  0  0999 V2000
   -0.2425   -0.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0675   -0.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3224   -1.1183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6550   -1.6033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0125   -1.1183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2425    0.3337    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5524    0.3337    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0675    0.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3224    1.1183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6550    1.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0125    1.1183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5524   -0.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7971    1.3733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8 12  1  0
 11 13  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  1  2  0
  1  6  1  0
  2  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  1  12
M  SBL   1  1   1
M  SMT   1 Me
M  SBV   1   1   -0.4849    0.6674
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  1  13
M  SBL   2  1   2
M  SMT   2 ^Me
M  SBV   2   2    0.7846   -0.2549
M  END
>  <MOL_ID>
molbank-2023-M1700-s002

>  <DOI>
10.3390/M1700

$$$$

File : molbank-2023-M1700-s002-mod.mol

 13 14  0  0  0  0  0  0  0  0999 V2000
    1.3863   -0.4490    0.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4810    0.1351   -0.9559 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3139    1.3963   -0.6674 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0785    1.6816    0.4906 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7258    0.4840    0.8823 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8128   -1.7800    0.0746 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1005   -0.5399   -2.0234 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1078   -2.1989    0.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1161   -3.5470    0.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7800   -3.9786    0.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0035   -2.8785    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3176   -1.3079    0.3118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4974   -2.8629   -0.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
  8 12  1  0
 11 13  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  1  2  0
  1  6  1  0
  2  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  1  12
M  SBL   1  1   1
M  SMT   1 Me
M  SBV   1   1   -0.4849    0.6674
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  1  13
M  SBL   2  1   2
M  SMT   2 ^Me
M  SBV   2   2    0.7846   -0.2549
M  END
>  <MOL_ID>
molbank-2023-M1700-s002-mod

>  <DOI>
10.3390/M1700

$$$$

File : molbank-2023-M1699-s002.mol

 22 23  0  0  1  0  0  0  0  0999 V2000
    0.0687   -1.3746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0667   -0.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7185   -0.2963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2018   -0.9645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7156   -1.6308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3234    0.2968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1082    0.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1082    1.3770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3234    1.6318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1614    0.9645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9689   -2.4160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1023    0.3399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9126   -0.2807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0687    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6209    3.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7384    2.5883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1861    3.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4157   -3.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7754   -2.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2222   -3.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7754    0.0672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8053   -0.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7 21  1  1
  2 22  1  6
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  6  1  0
  5 11  1  6
  3 12  2  0
  6 13  1  1
  9 14  1  1
 14 15  1  0
 14 16  1  0
 14 17  1  0
 11 18  1  0
 11 19  1  0
 11 20  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  1  21
M  SBL   1  1   1
M  SMT   1 Me
M  SBV   1   1   -0.6673    0.4848
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  1  22
M  SBL   2  1   2
M  SMT   2 Me
M  SBV   2   2   -0.7386    0.2601
M  END
>  <MOL_ID>
molbank-2023-M1699-s002

>  <DOI>
10.3390/M1699

$$$$

File : molbank-2023-M1699-s002-mod.mol

 22 23  0  0  1  0  0  0  0  0999 V2000
   -2.8592    1.4720    0.0902 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7817    0.4047   -0.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2854   -0.7898    0.5933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1639   -0.4084    1.2351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1642    1.0497    1.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1908    0.7882    0.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1656   -0.3890    0.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0036   -0.3404    1.2240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0843    0.0499    2.2667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2082    1.0289    1.6824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7288    1.5792    1.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7992   -1.8825    0.6367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6420    1.9462   -0.4415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8489    0.6627    3.4418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6800    1.8482    2.9469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7758   -0.3906    4.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8555    1.1433    4.5016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0127    1.0858    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0111    1.0724    2.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7496    3.1091    1.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9975   -0.1717   -1.2239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7804    0.0889   -1.6897 C   0  0  0  0  0  0  0  0  0  0  0  0
  7 21  1  0
  2 22  1  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  6  1  0
  5 11  1  0
  3 12  2  0
  6 13  1  0
  9 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
 11 18  1  0
 11 19  1  0
 11 20  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  1  21
M  SBL   1  1   1
M  SMT   1 Me
M  SBV   1   1   -0.6673    0.4848
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  1  22
M  SBL   2  1   2
M  SMT   2 Me
M  SBV   2   2   -0.7386    0.2601
M  END
>  <MOL_ID>
molbank-2023-M1699-s002-mod

>  <DOI>
10.3390/M1699

$$$$

File : molbank-2023-M1698-s002.mol

 42 45  0  0  0  0  0  0  0  0999 V2000
   -0.9901   -0.2734    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2911    0.1301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4078   -0.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1068    0.1301    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7871    0.2018    0.0000 Au  0  0  0  0  0  0  0  0  0  0  0  0
    1.7821   -0.2597    0.0000 Au  0  0  0  0  0  0  0  0  0  0  0  0
    1.7697   -0.9660    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7940    0.9033    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4326   -0.8198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6055   -0.8198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6748    0.7120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5018    0.7120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9975   -0.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4110   -1.0820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2596   -1.6469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6947   -1.7983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2812   -1.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7569   -1.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3433   -1.7983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2216   -1.6469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3729   -1.0820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0406   -0.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8261    1.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4126    1.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1523    1.5391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3037    0.9742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1099    0.5606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0667    0.5606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4803    0.9742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3289    1.5391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7640    1.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3505    1.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7556   -1.5426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2632   -1.8330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2654   -2.4178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7730   -2.7083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7685   -1.5386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7802    1.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2641    1.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2592    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7632    2.7083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7730    1.5387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  1  5  1  0
  4  6  1  0
  6  7  1  0
  5  8  1  0
  1  9  1  0
  1 10  1  0
  4 11  1  0
  4 12  1  0
  9 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17  9  1  0
 10 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 10  1  0
 11 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 11  1  0
 12 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 12  1  0
  7 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 34 37  1  0
  8 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 39 42  1  0
M  END
>  <MOL_ID>
molbank-2023-M1698-s002

>  <DOI>
10.3390/M1698

$$$$

File : molbank-2023-M1698-s002-mod.mol

 42 45  0  0  0  0  0  0  0  0999 V2000
    1.5322    1.0902   -1.0004 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.0324    2.1549    0.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2774    3.6269    0.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2708    4.6372    1.6890 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.8452   -0.8258    0.5105 Au  0  0  0  0  0  0  0  0  0  0  0  0
    3.4928    5.5297    1.1253 Au  0  0  0  0  0  0  0  0  0  0  0  0
    5.6605    6.4005    0.5752 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1506   -2.6949    1.9846 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0320    0.0254   -2.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1337    1.3923   -1.7944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4182    3.9587    2.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9625    3.9127    3.2681 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7462    0.5766   -3.5015 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1156   -0.2105   -4.5762 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7712   -1.5490   -4.6033 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0578   -2.1004   -3.5555 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -1.3143   -2.4788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5083    0.6692   -2.9114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7397    0.8926   -3.4984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5967    1.8388   -2.9682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2225    2.5613   -1.8506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9928    2.3348   -1.2611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4831    4.8207    2.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7317    4.3192    2.6181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9155    2.9555    2.7508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8508    2.0934    2.5662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6032    2.5947    2.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9577    4.6595    4.4314 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4690    4.1239    5.5987 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9848    2.8414    5.6028 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9888    2.0943    4.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4735    2.6282    3.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0229    7.5035    1.9691 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3939    6.6690    3.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6995    7.5993    4.3723 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1580    6.8272    5.4840 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3020    5.8127    3.5382 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6749   -4.0192    0.8612 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1350   -3.7994    0.4600 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6392   -5.0171   -0.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0333   -4.8636   -0.5909 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2327   -2.6352   -0.3629 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  1  5  1  0
  4  6  1  0
  6  7  1  0
  5  8  1  0
  1  9  1  0
  1 10  1  0
  4 11  1  0
  4 12  1  0
  9 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17  9  1  0
 10 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 10  1  0
 11 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 11  1  0
 12 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 12  1  0
  7 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 34 37  1  0
  8 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 39 42  1  0
M  END
>  <MOL_ID>
molbank-2023-M1698-s002-mod

>  <DOI>
10.3390/M1698

$$$$

File : molbank-2023-M1697-s002.mol

 19 20  0  0  0  0  0  0  0  0999 V2000
   16.4380   -3.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4380   -5.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8002   -6.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1624   -5.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1624   -3.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8002   -2.9121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6584   -3.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5833   -4.4851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6584   -5.7577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1563   -4.4851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9428   -3.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9428   -5.8473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7293   -4.4851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8002   -7.6311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0757   -6.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0757   -7.6311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7135   -5.2716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7135   -3.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0757   -2.9121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  5  1  0
  8  7  1  0
  9  8  1  0
  4  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
  3 14  1  0
  2 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
  1 19  1  0
M  END
>  <MOL_ID>
molbank-2023-M1697-s002

>  <DOI>
10.3390/M1697

$$$$

File : molbank-2023-M1697-s002-mod.mol

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.4213    0.0522   -0.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2316   -0.6835   -0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0166    1.3755    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1656    2.1054    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3861    1.4250   -0.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9179    3.4424    0.0353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4356    3.6843   -0.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1569    2.3756    0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0277    4.8834    0.3586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2112    6.1367    0.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4776    5.0920   -0.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9891    4.6380    1.7659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1614   -0.7013    0.0174 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2675   -2.1546   -0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2656   -2.7564   -1.0857 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3025   -2.8346    1.1335 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367   -4.2837    1.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7466   -0.6645   -0.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  5  1  0
  8  7  1  0
  9  8  1  0
  4  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
  3 14  1  0
  2 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
  1 19  1  0
M  END
>  <MOL_ID>
molbank-2023-M1697-s002-mod

>  <DOI>
10.3390/M1697

$$$$

File : molbank-2023-M1696-s002.mol

 39 43  0  0  0  0  0  0  0  0999 V2000
   -2.3643   -0.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3643   -1.6037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6887   -1.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0132   -1.6037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0132   -0.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6887   -0.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3377   -0.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3377   -0.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3377   -1.6037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3377   -1.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0132   -0.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0132    0.3462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3377    0.7362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3377    0.3462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6887    0.7362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3643    0.3462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3643   -0.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6887   -0.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9439    0.8682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6267    1.5807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8509    1.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1754    1.8892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1754    2.6692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4999    1.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0398   -0.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7153    0.3462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3908   -0.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0663    0.3462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3908   -0.8237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0132   -1.2137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3377   -0.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0132   -0.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0788   -2.6692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2987   -2.6692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0398   -1.9937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7153   -1.6037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3908   -1.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0663   -2.3837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7153   -0.8237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  7  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
  4 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  7  1  0
 15 12  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 11 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 15  1  0
 21 22  1  6
 22 23  2  0
 22 24  1  0
 16 25  1  1
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 11 30  1  6
  8 31  1  1
  5 32  1  1
  3 33  1  1
  3 34  1  6
  2 35  1  1
 35 36  1  0
 36 37  1  0
 37 38  2  0
 36 39  2  0
M  END
>  <MOL_ID>
molbank-2023-M1696-s002

>  <DOI>
10.3390/M1696

$$$$

File : molbank-2023-M1696-s002-mod.mol

 39 43  0  0  0  0  0  0  0  0999 V2000
   -1.4535    2.2980    6.9615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3003    0.8890    7.5161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1968    0.0959    6.8160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2586    0.2282    5.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4202    1.6456    4.7777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6619    2.2626    5.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6903    1.5694    3.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3041    0.7339    2.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4976   -0.6411    3.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8904   -0.4795    4.5987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2118    0.5731    1.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3557    1.9553    0.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3383    2.8102    1.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8477    2.9540    2.6548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8074    1.7940   -1.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2617    1.0109   -1.8052 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3344   -0.4006   -1.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7328   -0.3232    0.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2951    1.1402   -3.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5988    2.6454   -3.3069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9333    3.0700   -1.8747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3519    3.5847   -1.8290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6001    4.7799   -1.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4825    2.7234   -2.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6308    1.6908   -1.7437 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5919    0.9134   -2.5053 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8506    1.3773   -2.5521 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9032    0.6237   -3.3235 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1397    2.3992   -1.9758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5788   -0.1205    1.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6808    1.4136    2.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    2.5453    5.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1665    0.4788    7.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4372   -1.3919    7.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9949    0.9649    8.9384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0406    1.0404    9.7857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8081    1.1196   11.2346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8405    1.1941   12.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1756    1.0429    9.3514 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  7  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
  4 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  7  1  0
 15 12  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 11 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 15  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 16 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 11 30  1  0
  8 31  1  0
  5 32  1  0
  3 33  1  0
  3 34  1  0
  2 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 36 39  2  0
M  END
>  <MOL_ID>
molbank-2023-M1696-s002-mod

>  <DOI>
10.3390/M1696

$$$$

File : molbank-2023-M1695-s002.mol

 39 43  0  0  0  0  0  0  0  0999 V2000
   -2.5831   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5831   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8686   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1541   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1541   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8686   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4397   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2748   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2748   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4397   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4397   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1541    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2748    0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2748    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4397    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9893    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9893   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1541    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8686    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5831    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5831    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8686   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7038    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4182    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4182    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7038    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9893    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7038    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4182   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1327    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1327    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2975    1.4438    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7038   -1.4438    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -1.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0840   -0.6469    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2975   -1.4438    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7142   -2.0271    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4902   -2.2406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4902   -0.6469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  6
 13 14  1  0
 14 15  1  0
 14 16  1  1
  9 17  1  0
 12 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 12  1  0
 16 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 16  1  0
 23 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 24  1  0
 20 32  1  0
 17 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 34 37  1  0
 33 38  2  0
 33 39  2  0
M  END
>  <MOL_ID>
molbank-2023-M1695-s002

>  <DOI>
10.3390/M1695

$$$$

File : molbank-2023-M1695-s002-mod.mol

 39 43  0  0  0  0  0  0  0  0999 V2000
   -1.9918    0.9906   -1.9650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8536   -0.3951   -2.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6373   -0.9842   -1.8481 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4979   -0.1864   -1.6280 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574    1.2235   -1.5802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9155    1.7951   -1.7481 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7696   -0.7603   -1.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8478    0.0409   -1.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7116    1.4319   -1.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4914    2.0226   -1.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3623    3.5231   -1.3062 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9294    4.1220   -2.5674 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1011    4.0365   -0.1450 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4135    5.1914    0.4479 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3215    4.7009    1.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4064    6.0299    1.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8080    2.2061   -0.9822 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1036    4.3633   -3.6495 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6227    4.9120   -4.8067 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9703    5.2206   -4.8820 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7964    4.9789   -3.7975 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2741    4.4348   -2.6394 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2133    7.4161    1.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1582    8.1881    2.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2692    7.5521    2.6341 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4233    6.2067    2.4949 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4922    5.4473    1.7895 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1022    8.0527    0.7543 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9484    9.3976    0.8936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8778   10.1567    1.6027 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9656    9.5749    2.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4788    5.7575   -6.0127 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2018    2.3326    0.4825 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0401    0.7694    0.8625 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0715    0.5575   -0.0586 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5734    0.8283    2.1545 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1218   -0.2831    0.7846 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1255    3.4121    0.5050 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9624    2.4144    1.1728 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
  9 17  1  0
 12 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 12  1  0
 16 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 16  1  0
 23 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 24  1  0
 20 32  1  0
 17 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 34 37  1  0
 33 38  2  0
 33 39  2  0
M  END
>  <MOL_ID>
molbank-2023-M1695-s002-mod

>  <DOI>
10.3390/M1695

$$$$

File : molbank-2023-M1694-s002.mol

 26 28  0  0  0  0  0  0  0  0999 V2000
    4.2446   -0.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1532    0.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1532   -0.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4366   -0.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2801   -0.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2801    0.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4366    0.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9967   -0.7044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7134   -0.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4300   -0.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4300   -1.5319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1466   -1.9456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8633   -1.5319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8633   -0.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1466   -0.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9967    0.9506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7134    0.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8698    0.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9563    1.7736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7658    1.9456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1795    1.2290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6258    0.6140    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9889    1.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2446    0.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6909   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8815   -0.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  6 16  1  0
 16 17  1  0
  2 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 18  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 22  1  0
M  END
>  <MOL_ID>
molbank-2023-M1694-s002

>  <DOI>
10.3390/M1694

$$$$

File : molbank-2023-M1694-s002-mod.mol

 26 28  0  0  0  0  0  0  0  0999 V2000
   -0.0127    1.0858    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1546   15.1098    6.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9554   14.3956    6.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9741   13.0159    6.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1823   12.3358    6.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3830   13.0424    6.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3716   14.4247    6.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1953   10.9761    6.2217 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9284   10.3152    6.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1402    8.8231    6.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2468    8.1324    7.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4407    6.7637    7.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5278    6.0858    6.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4211    6.7766    5.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2221    8.1445    5.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5663   12.3722    6.2093 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7582   13.1604    6.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1366   16.5872    6.2519 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1275   17.3793    6.6096 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7741   18.6110    6.4955 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5269   18.6795    6.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0898   17.3883    5.8831 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6646   19.7517    5.7589 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4067   19.4890    5.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9873   18.1575    5.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8258   17.1392    5.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  6 16  1  0
 16 17  1  0
  2 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 18  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 22  1  0
M  END
>  <MOL_ID>
molbank-2023-M1694-s002-mod

>  <DOI>
10.3390/M1694

$$$$

File : molbank-2023-M1693-s002.mol

 42 48  0  0  0  0  0  0  0  0999 V2000
    2.4569    0.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4285    0.8913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7393    1.2565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0784    0.8422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1067    0.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7960   -0.3024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3741   -0.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1069    0.4089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8864    0.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3007    1.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0095    1.7651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6078    2.2656    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2687    1.8513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0789    1.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9923    2.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1020    2.9147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8256    3.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4396    2.7248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3299    1.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6063    1.6613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3283    1.0562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0604    1.7887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1602   -0.9551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7029   -1.5154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4890   -2.2656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2675   -2.4553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8102   -1.8950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5963   -1.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4815   -3.2055    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0894    1.3056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0611    2.0851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7220    2.4994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4112    2.1342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4396    1.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7787    0.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1461   -0.2533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1745   -1.0328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5136   -1.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5419   -2.2266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2312   -2.5918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8920   -2.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8637   -1.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  6  5  1  0
  1  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 10  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
  8 21  1  0
 21  4  1  0
 21 22  2  0
 23  7  1  0
 24 23  1  0
 25 24  2  0
 26 25  1  0
 27 26  2  0
 28 27  1  0
 23 28  2  0
 26 29  1  0
 30  2  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 30  1  0
  1 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 37  1  0
M  END
>  <MOL_ID>
molbank-2023-M1693-s002

>  <DOI>
10.3390/M1693

$$$$

File : molbank-2023-M1693-s002-mod.mol

 42 48  0  0  0  0  0  0  0  0999 V2000
    9.4826   -1.9924    5.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2813   -0.6273    5.6604 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7162    0.1091    4.6248 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3728   -0.5634    3.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6097   -1.9369    3.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1464   -2.5939    4.3657 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1387   -2.3601    1.9906 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6336   -1.1482    1.3360 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0728   -1.0791   -0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5852   -1.3120    0.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9601   -2.4947    0.0510 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6905   -2.2986    0.1109 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4361   -1.0371    0.1456 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6191   -0.3654    0.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1614   -0.4560    0.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0310   -1.2610    0.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2230   -0.6859    0.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3531    0.6904    0.3449 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7711    1.4949    0.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0277    0.9254    0.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7757   -0.1106    2.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4550    1.0354    1.9310 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2882   -2.9333    1.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4025   -4.3017    1.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4561   -4.8279    0.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3966   -3.9849   -0.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2819   -2.6154   -0.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2248   -2.0901    0.6342 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7199   -4.6451   -1.1541 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6429   -0.0025    6.8569 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4596    0.5136    7.5603 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8939    1.1353    8.8903 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8629    2.1567    8.6393 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0289    1.6889    7.9561 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6162    1.0728    6.6167 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0945   -2.7970    6.6085 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5789   -2.9240    6.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4496   -2.0418    6.9938 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8112   -2.1586    6.7862 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3022   -3.1572    5.9661 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4316   -4.0397    5.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0703   -3.9262    5.5663 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  6  5  1  0
  1  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 10  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
  8 21  1  0
 21  4  1  0
 21 22  2  0
 23  7  1  0
 24 23  1  0
 25 24  2  0
 26 25  1  0
 27 26  2  0
 28 27  1  0
 23 28  2  0
 26 29  1  0
 30  2  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 30  1  0
  1 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 37  1  0
M  END
>  <MOL_ID>
molbank-2023-M1693-s002-mod

>  <DOI>
10.3390/M1693

$$$$

File : molbank-2023-M1692-s003.mol

 22 23  0  0  0  0  0  0  0  0999 V2000
   22.6045   -8.6671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.6045   -9.3238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1733   -9.6522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.7421   -9.3238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7421   -8.6671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1733   -8.3387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3109   -8.3387    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.8796   -8.6671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8796   -9.3238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3109   -9.6522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.4484   -9.6522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.0172   -9.3238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5860   -9.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1548   -9.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7236  -10.3090    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   22.0357   -9.6522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.1733   -7.6819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1733   -7.6819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1733   -7.6819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1733   -7.6819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1733   -7.6819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1733   -7.6819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6 17  1  0
  7  5  1  0
  8  7  2  0
  9  8  1  0
 10  9  2  0
  4 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  3  0
 14 15  1  0
  2 16  1  0
 21 22  1  0
 20 21  1  0
 19 20  1  0
 18 19  1  0
 17 22  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  6  17  18  19  20  21  22
M  SBL   1  1   7
M  SMT   1 ^OC5H11
M  END
>  <MOL_ID>
molbank-2023-M1692-s003

>  <DOI>
10.3390/M1692

$$$$

File : molbank-2023-M1692-s003-mod.mol

 22 23  0  0  0  0  0  0  0  0999 V2000
    3.4933    3.3449   -0.0115 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3207    3.9726    0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1680    3.3296    0.0091 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1371    1.9909    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3630    1.2807   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5683    2.0244   -0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3611   -0.0522   -0.0203 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2198   -0.7013   -0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0158    1.3162    0.0093 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1654   -0.6916    0.0099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3704    0.0763    0.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5300   -0.8304    0.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4548   -1.5535    0.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7467   -2.5637    0.0454 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3088    5.3545    0.0099 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7677    1.3991   -0.0343 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9283    2.2459   -0.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6822    1.3582   -0.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4300    2.2371   -0.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1839    1.3493   -0.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    2.2283   -0.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6 17  1  0
  7  5  1  0
  8  7  2  0
  9  8  1  0
 10  9  2  0
  4 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  3  0
 14 15  1  0
  2 16  1  0
 21 22  1  0
 20 21  1  0
 19 20  1  0
 18 19  1  0
 17 22  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  6  17  18  19  20  21  22
M  SBL   1  1   7
M  SMT   1 ^OC5H11
M  END
>  <MOL_ID>
molbank-2023-M1692-s003-mod

>  <DOI>
10.3390/M1692

$$$$

File : molbank-2023-M1692-s002.mol

 21 22  0  0  0  0  0  0  0  0999 V2000
   14.9976   -8.6886    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9976   -9.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5664   -9.6738    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1352   -9.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1352   -8.6886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5664   -8.3602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7040   -8.3602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2728   -8.6886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2728   -9.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7040   -9.6738    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8416   -9.6738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4104   -9.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9792   -9.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5480  -10.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4288   -9.6738    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5664   -7.7034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5664   -7.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5664   -7.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5664   -7.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5664   -7.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5664   -7.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6 16  1  0
  7  5  1  0
  8  7  2  0
  9  8  1  0
 10  9  2  0
  4 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  3  0
  2 15  1  0
 20 21  1  0
 19 20  1  0
 18 19  1  0
 17 18  1  0
 16 21  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  6  16  17  18  19  20  21
M  SBL   1  1   7
M  SMT   1 ^OC5H11
M  END
>  <MOL_ID>
molbank-2023-M1692-s002

>  <DOI>
10.3390/M1692

$$$$

File : molbank-2023-M1692-s002-mod.mol

 21 22  0  0  0  0  0  0  0  0999 V2000
    3.4933    3.3449   -0.0115 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3207    3.9726    0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1680    3.3296    0.0091 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1371    1.9909    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3630    1.2807   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5683    2.0244   -0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3611   -0.0522   -0.0203 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2198   -0.7013   -0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0158    1.3162    0.0093 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1654   -0.6916    0.0099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3704    0.0763    0.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5300   -0.8304    0.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4548   -1.5535    0.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3088    5.3545    0.0099 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7677    1.3991   -0.0343 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9283    2.2459   -0.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6822    1.3582   -0.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4300    2.2371   -0.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1839    1.3493   -0.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    2.2283   -0.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6 16  1  0
  7  5  1  0
  8  7  2  0
  9  8  1  0
 10  9  2  0
  4 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  3  0
  2 15  1  0
 20 21  1  0
 19 20  1  0
 18 19  1  0
 17 18  1  0
 16 21  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  6  16  17  18  19  20  21
M  SBL   1  1   7
M  SMT   1 ^OC5H11
M  END
>  <MOL_ID>
molbank-2023-M1692-s002-mod

>  <DOI>
10.3390/M1692

$$$$

File : molbank-2023-M1691-s002.mol

 29 32  0  0  0  0  0  0  0  0999 V2000
   -4.0563    0.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0563   -0.5941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3808   -0.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7053   -0.5941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7053    0.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3808    0.5758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0297    0.5758    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3542    0.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3542   -0.5941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0297   -0.9841    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6787   -0.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0032   -0.5941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6722   -0.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3477   -0.5941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0232   -0.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6988   -0.5941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6988    0.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0232    0.5758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3477    0.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6722   -1.7642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7746    0.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0918    1.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8676    1.3388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3743   -0.9841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3743   -0.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3743    0.5758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3743    0.5758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0232    1.3558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0232    1.3558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
 10  9  2  0
  4 10  1  0
  9 11  1  0
 12 11  2  0
 13 12  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 24  1  0
 16 17  2  0
 17 26  1  0
 17 18  1  0
 18 28  1  0
 18 19  2  0
 19 14  1  0
 13 20  2  0
  8 21  2  0
 21 22  1  0
 22 23  2  0
 23  7  1  0
 24 25  1  0
 26 27  1  0
 28 29  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  24  25
M  SBL   1  1  18
M  SMT   1 ^OCH3
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  26  27
M  SBL   2  1  20
M  SMT   2 ^OCH3
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  2  28  29
M  SBL   3  1  22
M  SMT   3 ^OCH3
M  END
>  <MOL_ID>
molbank-2023-M1691-s002

>  <DOI>
10.3390/M1691

$$$$

File : molbank-2023-M1691-s002-mod.mol

 29 32  0  0  0  0  0  0  0  0999 V2000
   -4.2586   -0.0595    0.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1981    0.9613    0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7987    2.2773    0.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4312    2.5939    0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4844    1.5531    0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9097    0.2320    0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    1.8500    0.0168 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7388    3.1749    0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7680    4.2191    0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0434    3.8839    0.0349 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3788    5.6374    0.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3273    6.5974    0.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9394    8.0112    0.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9768    9.0611    0.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6082   10.4096    0.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5814   11.3905    0.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9286   11.0366    0.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2986    9.6937    0.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3296    8.7088    0.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7618    8.3192    0.0518 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6370    3.2071    0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0792    1.8791    0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0126    1.0758    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2236   12.7025    0.0979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8246   12.9934    0.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8836   12.0031    0.1207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3519   12.4711   -1.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6148    9.3516    0.1131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9225    7.9561    0.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
 10  9  2  0
  4 10  1  0
  9 11  1  0
 12 11  2  0
 13 12  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 24  1  0
 16 17  2  0
 17 26  1  0
 17 18  1  0
 18 28  1  0
 18 19  2  0
 19 14  1  0
 13 20  2  0
  8 21  2  0
 21 22  1  0
 22 23  2  0
 23  7  1  0
 24 25  1  0
 26 27  1  0
 28 29  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  24  25
M  SBL   1  1  18
M  SMT   1 ^OCH3
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  26  27
M  SBL   2  1  20
M  SMT   2 ^OCH3
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  2  28  29
M  SBL   3  1  22
M  SMT   3 ^OCH3
M  END
>  <MOL_ID>
molbank-2023-M1691-s002-mod

>  <DOI>
10.3390/M1691

$$$$

File : molbank-2023-M1690-s002.mol

 50 62  0  0  0  0  0  0  0  0999 V2000
   16.7925  -10.6071   -0.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1050  -10.1171   -0.4529 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3918  -10.4096   -0.6863 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7606   -9.9543   -0.5522 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8421   -9.2063   -0.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5552   -8.9138    0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1866   -9.3691   -0.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8110   -9.1122    0.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1939   -7.9032    0.0000 Co  0  0  0  0  0  0  0  0  0  0  0  0
   16.8971   -7.6894    0.0368 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2556   -7.4737    0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1119   -6.7127    0.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3739   -6.4576    0.2951 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7798   -6.9632    0.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9235   -7.7242   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6615   -7.9793   -0.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7793   -6.2035   -0.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7696   -6.2144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8255   -5.5747   -0.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8253   -6.0981   -0.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8850   -5.5750    0.5271 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9795   -6.1686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.1034   -6.1457    0.5153 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6955   -6.7021   -0.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4333   -6.4618   -0.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9929   -6.9807   -0.6771 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8149   -7.7402   -0.7922 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0771   -7.9805   -0.6148 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5175   -7.4616   -0.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8666   -7.6460   -0.2768 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2502   -7.8844    0.0000 Co  0  0  0  0  0  0  0  0  0  0  0  0
   22.7463   -8.7980    0.9970 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4060   -8.9426    1.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6417   -9.6745    0.8299 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3872   -9.8786    1.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8968   -9.3509    1.5034 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6611   -8.6189    1.7535 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9156   -8.4149    1.5418 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1177  -10.2096   -0.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3983  -10.8242   -0.6425 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9789  -10.2967    0.3147 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.9503  -10.9150   -0.4572 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8322  -10.5182    0.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8729  -11.1031    0.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7841  -10.5196   -0.1656 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7468   -9.9539    0.8194 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7995   -6.7041   -0.6542 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3206   -5.4761    0.9797 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5905   -5.4757   -0.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6525  -11.3485   -0.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  5  4  2  0
  6  5  1  0
  7  6  2  0
  7  2  1  0
  7  8  1  0
  8  9  1  0
 10  9  1  0
 11 10  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 15 14  2  0
 16 15  1  0
 11 16  2  0
 17 12  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 27 26  2  0
 28 27  1  0
 29 28  2  0
 29 24  1  0
 29 30  1  0
 30 31  1  0
 32 31  1  0
 33 32  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 37 36  2  0
 38 37  1  0
 33 38  2  0
 39 34  1  0
 39 40  1  0
 41 39  2  0
 42 41  1  0
 43 42  1  0
 44 43  1  0
 45 44  1  0
  1 45  2  0
 45  9  9  0
 43 46  1  0
 46 31  1  0
 46  9  9  0
 41 31  9  0
 47 31  9  0
 20 47  1  0
 47  9  1  0
 22 31  9  0
 23 48  1  0
 18  9  9  0
 17 49  1  0
  1 50  1  0
M  END
>  <MOL_ID>
molbank-2023-M1690-s002

>  <DOI>
10.3390/M1690

$$$$

File : molbank-2023-M1690-s002-mod.mol

 50 62  0  0  0  0  0  0  0  0999 V2000
   16.7925  -10.6071   -0.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1050  -10.1171   -0.4529 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3918  -10.4096   -0.6863 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7606   -9.9543   -0.5522 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8421   -9.2063   -0.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5552   -8.9138    0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1866   -9.3691   -0.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8110   -9.1122    0.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1939   -7.9032    0.0000 Co  0  0  0  0  0  0  0  0  0  0  0  0
   16.8971   -7.6894    0.0368 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2556   -7.4737    0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1119   -6.7127    0.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3739   -6.4576    0.2951 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7798   -6.9632    0.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9235   -7.7242   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6615   -7.9793   -0.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7793   -6.2035   -0.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7696   -6.2144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8255   -5.5747   -0.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8253   -6.0981   -0.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8850   -5.5750    0.5271 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9795   -6.1686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.1034   -6.1457    0.5153 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6955   -6.7021   -0.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4333   -6.4618   -0.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9929   -6.9807   -0.6771 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8149   -7.7402   -0.7922 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0771   -7.9805   -0.6148 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5175   -7.4616   -0.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8666   -7.6460   -0.2768 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2502   -7.8844    0.0000 Co  0  0  0  0  0  0  0  0  0  0  0  0
   22.7463   -8.7980    0.9970 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4060   -8.9426    1.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6417   -9.6745    0.8299 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3872   -9.8786    1.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8968   -9.3509    1.5034 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6611   -8.6189    1.7535 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9156   -8.4149    1.5418 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1177  -10.2096   -0.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3983  -10.8242   -0.6425 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9789  -10.2967    0.3147 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.9503  -10.9150   -0.4572 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8322  -10.5182    0.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8729  -11.1031    0.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7841  -10.5196   -0.1656 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7468   -9.9539    0.8194 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7995   -6.7041   -0.6542 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3206   -5.4761    0.9797 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5905   -5.4757   -0.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6525  -11.3485   -0.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  5  4  2  0
  6  5  1  0
  7  6  2  0
  7  2  1  0
  7  8  1  0
  8  9  1  0
 10  9  1  0
 11 10  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 15 14  2  0
 16 15  1  0
 11 16  2  0
 17 12  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 27 26  2  0
 28 27  1  0
 29 28  2  0
 29 24  1  0
 29 30  1  0
 30 31  1  0
 32 31  1  0
 33 32  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 37 36  2  0
 38 37  1  0
 33 38  2  0
 39 34  1  0
 39 40  1  0
 41 39  2  0
 42 41  1  0
 43 42  1  0
 44 43  1  0
 45 44  1  0
  1 45  2  0
 45  9  9  0
 43 46  1  0
 46 31  1  0
 46  9  9  0
 41 31  9  0
 47 31  9  0
 20 47  1  0
 47  9  1  0
 22 31  9  0
 23 48  1  0
 18  9  9  0
 17 49  1  0
  1 50  1  0
M  END
>  <MOL_ID>
molbank-2023-M1690-s002-mod

>  <DOI>
10.3390/M1690

$$$$

File : molbank-2023-M1689-s002.mol

 27 30  0  0  0  0  0  0  0  0999 V2000
   -0.2896   -0.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2896   -0.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3858   -1.1848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0613   -0.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0613   -0.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3858    0.3752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3858    1.1538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0168    1.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7758    2.3541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0041    2.3541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2452    1.6123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0014    1.3235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6046    1.8138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7356   -1.1841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7356   -1.9641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4112   -2.3541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0867   -1.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0867   -1.1841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4112   -0.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9640   -1.1841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6395   -0.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3150   -1.1841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3150   -1.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6395   -2.3541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9640   -1.9641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3308    1.5365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3308    1.5365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  7  1  0
 11 12  1  0
 12 13  1  0
 13 26  1  0
  4 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
  2 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 26 27  3  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  26  27
M  SBL   1  1  15
M  SMT   1 ^CN
M  END
>  <MOL_ID>
molbank-2023-M1689-s002

>  <DOI>
10.3390/M1689

$$$$

File : molbank-2023-M1689-s002-mod.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 30 1 0 0
M  V30 BEGIN ATOM
M  V30 1 C -0.322108 -0.015659 0.000000 0
M  V30 2 C -0.322108 -0.840659 0.000000 0
M  V30 3 N 0.392362 -1.253159 0.000000 0
M  V30 4 C 1.106833 -0.840659 0.000000 0
M  V30 5 C 1.106833 -0.015659 0.000000 0
M  V30 6 C 0.392362 0.396841 0.000000 0
M  V30 7 C -1.035320 -1.252431 0.000000 0
M  V30 8 C 1.820044 -1.252431 0.000000 0
M  V30 9 C -1.749791 -0.839931 0.000000 0
M  V30 10 C -2.464261 -1.252431 0.000000 0
M  V30 11 C -2.464261 -2.077431 0.000000 0
M  V30 12 C -1.749791 -2.489931 0.000000 0
M  V30 13 N -1.035320 -2.077431 0.000000 0
M  V30 14 N 1.820044 -2.077431 0.000000 0
M  V30 15 C 2.534516 -2.489931 0.000000 0
M  V30 16 C 3.248986 -2.077431 0.000000 0
M  V30 17 C 3.248986 -1.252431 0.000000 0
M  V30 18 C 2.534516 -0.839931 0.000000 0
M  V30 19 C 0.392362 1.220387 0.000000 0
M  V30 20 C 1.059802 1.705309 0.000000 0
M  V30 21 C 0.804862 2.489931 0.000000 0
M  V30 22 C -0.020137 2.489931 0.000000 0
M  V30 23 N -0.275077 1.705309 0.000000 0
M  V30 24 C -1.074884 1.399895 0.000000 0
M  V30 25 C -1.712898 1.918398 0.000000 0
M  V30 26 C -2.480942 1.625114 0.000000 0
M  V30 27 N -3.248986 1.331831 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 2 3 4
M  V30 4 1 4 5
M  V30 5 2 5 6
M  V30 6 1 6 1
M  V30 7 1 2 7
M  V30 8 1 4 8
M  V30 9 2 7 9
M  V30 10 1 9 10
M  V30 11 2 10 11
M  V30 12 1 11 12
M  V30 13 2 12 13
M  V30 14 1 13 7
M  V30 15 2 8 14
M  V30 16 1 14 15
M  V30 17 2 15 16
M  V30 18 1 16 17
M  V30 19 2 17 18
M  V30 20 1 18 8
M  V30 21 1 6 19
M  V30 22 2 19 20
M  V30 23 1 20 21
M  V30 24 2 21 22
M  V30 25 1 22 23
M  V30 26 1 23 19
M  V30 27 1 23 24
M  V30 28 1 24 25
M  V30 29 1 25 26
M  V30 30 3 26 27
M  V30 END BOND
M  V30 BEGIN SGROUP
M  V30 1 SUP 1 ATOMS=(2 26 27) XBONDS=(1 29) LABEL=^CN CSTATE=(4 29 0.768044 -
M  V30 0.293284 0)
M  V30 END SGROUP
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2023-M1689-s002-mod

>  <DOI>
10.3390/M1689

$$$$

File : molbank-2023-M1688-s002.mol

 30 32  0  0  0  0  0  0  0  0  1 V2000
   13.1878   -6.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3397   -7.0747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3397   -8.4047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1878   -9.0697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0360   -7.0747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0360   -8.4047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7173   -4.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7173   -5.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5653   -3.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5653   -6.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4136   -4.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4136   -5.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8734   -6.3456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.1293   -6.1373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6395   -6.3616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4913   -6.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8949   -6.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0468   -6.8664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0468   -8.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8949   -8.8614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7431   -6.8664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7431   -8.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5273   -8.8293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5234   -8.7011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1878  -10.2234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.9270  -10.0472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0360  -10.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0360  -12.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0326  -10.6080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0662  -11.9372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2  1  2  0  0  0  0
  3  4  2  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
  2 15  1  0  0  0  0
 18 19  1  0  0  0  0
 18 17  2  0  0  0  0
 19 20  2  0  0  0  0
 17 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
 16 21  1  0  0  0  0
  3 23  1  0  0  0  0
 22 24  1  0  0  0  0
  4 25  1  0  0  0  0
 20 26  1  0  0  0  0
 27 28  1  0  0  0  0
 25 27  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2023-M1688-s002

>  <DOI>
10.3390/M1688

$$$$

File : molbank-2023-M1688-s002-mod.mol

 30 32  0  0  0  0  0  0  0  0  1 V2000
   -1.2467   -2.1558   -0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2612   -0.7565    0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4867   -0.0761    0.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6746   -0.7987    0.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4328   -2.8567    0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6433   -2.1837    0.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5558    3.4106    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5170    3.8026   -0.8474 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3944    2.3254    0.8397 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3161    3.0949   -0.8469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2059    1.6226    0.8491 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1604    2.0000    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0156    1.2995    0.0092 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6785    4.8794   -1.6772 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2120    5.9785   -1.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9523    8.3188   -1.6281 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1176    9.3981   -2.4682 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7152    9.3232   -3.7915 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1471    8.1605   -4.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3854    7.1351   -2.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9783    7.0600   -3.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5136    1.2816    0.0330 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4218    5.9186   -3.9343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8675   -0.1457    0.0473 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7547    8.0954   -5.5865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0480   -0.9511    0.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2821   -0.0469    0.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9579    9.2631   -6.3848 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4588    9.0016   -7.8073 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2  1  2  0  0  0  0
  3  4  2  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
  2 15  1  0  0  0  0
 18 19  1  0  0  0  0
 18 17  2  0  0  0  0
 19 20  2  0  0  0  0
 17 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
 16 21  1  0  0  0  0
  3 23  1  0  0  0  0
 22 24  1  0  0  0  0
  4 25  1  0  0  0  0
 20 26  1  0  0  0  0
 27 28  1  0  0  0  0
 25 27  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2023-M1688-s002-mod

>  <DOI>
10.3390/M1688

$$$$

File : molbank-2023-M1687-s002.mol

 26 24  0  0  0  0  0  0  0  0  1 V2000
   -2.6673    0.4400    0.6972 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0436    0.1991    1.7004 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8169   -0.5375    1.8239 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2856    1.7601    1.7336 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1058   -1.1766   -0.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4251   -1.8960    0.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1316   -2.1303   -0.1063 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1364   -0.9320   -1.6755 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3952   -2.3488    1.3474 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5721   -2.9939   -0.7907 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5293   -1.0917   -0.1379 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7427    1.6259   -0.4341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6974    3.1423   -0.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0759    1.2874   -0.3016 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5047    3.7929   -1.0582 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4322    3.6700   -0.2663 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1818    3.4156    1.1260 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9984    0.7758   -0.2766 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2618   -0.0121    0.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6376    2.0973   -0.1078 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1549    0.5702   -1.6331 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5739    0.2323    1.4763 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3296    0.4123   -0.6217 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1328   -1.3687   -0.0446 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4257    1.4780   -1.7693 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9639   -2.8481    3.2094 K   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1 12  1  0  0  0  0
  1 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 25  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2023-M1687-s002

>  <DOI>
10.3390/M1687

$$$$

File : molbank-2023-M1687-s002-mod.mol

 26 24  0  0  0  0  0  0  0  0  1 V2000
    0.1843   -0.2222    0.3754 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0012    0.8287   -0.9095 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8442   -0.1159    0.2259 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1720   -1.5158   -0.6807 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1981    1.2263    1.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6389    1.5345    1.9703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3570    2.3464    0.9299 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5541    0.9081    2.6939 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3443    2.0273    0.8672 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6375    2.4931    2.9892 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2523    0.3647    2.4313 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6744   -0.3412    0.5429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1929   -1.4857   -0.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0075   -0.5865    1.8793 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6095   -2.6883    0.0826 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5834   -1.5747   -0.2050 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8598   -1.2404   -1.6667 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3893   -1.3988    1.8143 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6141   -2.2848    1.5781 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5634   -0.6671    2.9939 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7515   -2.2008    1.9271 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7367   -1.4794    1.3579 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8309   -3.0899    2.7015 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3947   -3.0951    0.4590 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2578    0.8615    0.1301 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7367    7.4931    7.9939 K   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1 12  1  0  0  0  0
  1 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 25  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2023-M1687-s002-mod

>  <DOI>
10.3390/M1687

$$$$

File : molbank-2023-M1686-s002.mol

 40 44  0  0  0  0  0  0  0  0999 V2000
   -2.0265   -0.7714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0265   -1.5515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3510   -1.9415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6755   -1.5515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6755   -0.7714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3510   -0.3814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.3814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6755   -0.7714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6755   -1.5515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.9415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3510   -0.3814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3510    0.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6755    0.7885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0265    0.7885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7020    0.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7020   -0.3814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0265   -0.7714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2817    0.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9644    1.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1887    1.5515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5132    1.9415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5132    2.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8376    1.5515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3775    0.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0530    0.3985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7286    0.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4041    0.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7286   -0.7714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3510   -1.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6755    0.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6755    0.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7410   -2.6170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9610   -2.6170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7020   -1.9415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3775   -1.5515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0530   -1.9415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7286   -2.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4041   -2.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3775   -0.7714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  7  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
  4 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  7  1  0
 15 12  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 11 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 15  1  0
 21 22  1  6
 22 23  2  0
 22 24  1  0
 16 25  1  1
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 11 30  1  6
  8 31  1  1
  5 32  1  1
  3 33  1  1
  3 34  1  6
  2 35  1  1
 35 36  1  0
 36 37  1  0
 37 38  3  0
 38 39  1  0
 36 40  2  0
M  END
>  <MOL_ID>
molbank-2023-M1686-s002

>  <DOI>
10.3390/M1686

$$$$

File : molbank-2023-M1686-s002-mod.mol

 40 44  0  0  0  0  0  0  0  0999 V2000
   -1.0024   -3.1985   -0.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9253   -3.2176    0.9196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6240   -1.8783    1.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6762   -0.7069    1.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7599   -0.7101   -0.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0011   -2.0521   -0.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2706    0.4083   -0.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3131    1.7760    0.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2967    1.7010    1.4679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3737    0.6444    1.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8332    2.7447    0.6442 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7776    2.8392   -0.5528 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3578    1.4634   -0.8849 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2200    0.4842   -1.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8741    3.8508   -0.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2285    5.2193   -0.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3757    5.1508    1.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2719    4.1137    1.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4946    6.1024    0.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2884    5.6066   -1.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8982    4.1391   -1.3352 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1199    3.2718   -1.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4791    2.4342   -2.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9260    3.3698    0.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923    5.6697   -1.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8266    6.9795   -0.9455 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0601    7.5215   -1.9049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5612    8.8785   -1.6961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1318    6.9214   -2.9359 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5983    2.2057    1.8589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0629    2.3621   -0.9067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5089   -0.5881   -1.4976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8376   -1.7542    0.2322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1638   -1.9204    2.6053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9360   -4.2506    0.7351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6132   -5.4995    1.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5585   -6.5643    0.9747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3336   -7.4373    0.8502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3054   -8.5319    0.6942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5197   -5.7218    1.6081 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  7  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
  4 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  7  1  0
 15 12  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 11 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 15  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 16 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 11 30  1  0
  8 31  1  0
  5 32  1  0
  3 33  1  0
  3 34  1  0
  2 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  3  0
 38 39  1  0
 36 40  2  0
M  END
>  <MOL_ID>
molbank-2023-M1686-s002-mod

>  <DOI>
10.3390/M1686

$$$$

File : molbank-2023-M1685-s002.mol

 19 20  0  0  0  0  0  0  0  0999 V2000
   -3.4888   -0.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4888   -0.8591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7743   -1.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0598   -0.8591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0598   -0.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7743    0.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4467    0.5179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7823    1.2716    0.0000 Se  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6028    1.1854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.3682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0135   -1.0828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8385   -1.0832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2513   -0.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8391    0.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0141    0.3461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2547   -0.3679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0763   -0.3692    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.4888    0.3453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4888   -1.0837    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  5  7  2  0
  7  8  1  0
  8  9  1  0
  9  6  2  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 10 16  1  0
 13 17  1  0
 17 18  2  0
 17 19  1  0
M  CHG  2  17   1  19  -1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  17  18  19
M  SBL   1  1  18
M  SMT   1 NO2
M  SBV   1 18   -5.9516   10.3915
M  END
>  <MOL_ID>
molbank-2023-M1685-s002

>  <DOI>
10.3390/M1685

$$$$

File : molbank-2023-M1685-s002-mod.mol

 19 20  0  0  0  0  0  0  0  0999 V2000
    3.7222    0.3863   -0.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0733   -0.9077   -0.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1210   -1.9423   -0.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8024   -1.6993   -0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2906   -0.3033   -0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2887    0.7810   -0.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0239    1.9082    0.0125 Se  0  0  0  0  0  0  0  0  0  0  0  0
    1.8840    2.0404   -0.0050 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2594   10.3313    5.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2795    8.9442    5.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4864    8.2721    5.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6737    8.9808    5.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6563   10.3633    5.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4520   11.0401    5.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0733   10.9947    5.0587 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9653    8.2583    5.0192 N   0  3  0  0  0  0  0  0  0  0  0  0
   13.9818    7.0404    5.0125 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0117    8.8816    5.0126 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  5  7  2  0
  7  8  1  0
  8  9  1  0
  9  6  2  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 10 16  1  0
 13 17  1  0
 17 18  2  0
 17 19  1  0
M  CHG  2  17   1  19  -1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  17  18  19
M  SBL   1  1  18
M  SMT   1 NO2
M  SBV   1 18   -5.9516   10.3915
M  END
>  <MOL_ID>
molbank-2023-M1685-s002-mod

>  <DOI>
10.3390/M1685

$$$$

File : molbank-2023-M1684-s002.mol

 33 42  0  0  0  0  0  0  0  0  2 V2000
   13.2677   -4.3473    0.0000 Rh  0  0  0  0  0  0  0  0  0  0  0  0
   13.9865   -3.2400    0.0000 N   0  0  0  0  0  4  0  0  0  0  0  0
   14.8397   -4.3507    0.0000 N   0  0  0  0  0  4  0  0  0  0  0  0
   13.8074   -5.3538    0.0000 N   0  0  0  0  0  4  0  0  0  0  0  0
   12.3026   -3.4190    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.3385   -5.3180    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.6608   -2.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5210   -1.6275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2015   -2.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4133   -6.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6314   -6.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3481   -5.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8402   -6.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1203   -5.3180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6935   -4.3507    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.3709   -6.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1287   -4.3115    0.0000 Rh  0  0  0  0  0  0  0  0  0  0  0  0
    7.8675   -3.2041    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.7206   -4.3148    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.6884   -5.3180    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.1835   -3.3832    0.0000 N   0  0  0  0  0  4  0  0  0  0  0  0
    6.2194   -5.2821    0.0000 N   0  0  0  0  0  4  0  0  0  0  0  0
    6.5417   -2.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4016   -1.5916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0824   -2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2943   -6.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5124   -6.7155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2291   -5.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7208   -6.3211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0010   -5.2821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5745   -4.3148    0.0000 N   0  0  0  0  0  4  0  0  0  0  0  0
    5.2519   -6.3211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2426   -4.3385    0.0000 Cd  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  3  1  0  0  0  0
  4 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15  1  1  0  0  0  0
 14 16  1  0  0  0  0
 16 13  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 18  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 19  1  0  0  0  0
 20 29  1  0  0  0  0
 30 31  1  0  0  0  0
 31 17  1  0  0  0  0
 30 32  1  0  0  0  0
 32 29  1  0  0  0  0
 19 33  1  0  0  0  0
 15 33  1  0  0  0  0
 33 18  1  0  0  0  0
 33  5  1  0  0  0  0
 33 20  1  0  0  0  0
 33  6  1  0  0  0  0
M  CHG  1  33  +2
M  END
>  <MOL_ID>
molbank-2023-M1684-s002

>  <DOI>
10.3390/M1684

$$$$

File : molbank-2023-M1684-s002-mod.mol

 33 42  0  0  0  0  0  0  0  0  2 V2000
   13.2677   -4.3473    0.0000 Rh  0  0  0  0  0  0  0  0  0  0  0  0
   13.9865   -3.2400    0.0000 N   0  0  0  0  0  4  0  0  0  0  0  0
   14.8397   -4.3507    0.0000 N   0  0  0  0  0  4  0  0  0  0  0  0
   13.8074   -5.3538    0.0000 N   0  0  0  0  0  4  0  0  0  0  0  0
   12.3026   -3.4190    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.3385   -5.3180    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.6608   -2.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5210   -1.6275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2015   -2.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4133   -6.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6314   -6.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3481   -5.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8402   -6.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1203   -5.3180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6935   -4.3507    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.3709   -6.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1287   -4.3115    0.0000 Rh  0  0  0  0  0  0  0  0  0  0  0  0
    7.8675   -3.2041    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.7206   -4.3148    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.6884   -5.3180    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.1835   -3.3832    0.0000 N   0  0  0  0  0  4  0  0  0  0  0  0
    6.2194   -5.2821    0.0000 N   0  0  0  0  0  4  0  0  0  0  0  0
    6.5417   -2.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4016   -1.5916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0824   -2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2943   -6.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5124   -6.7155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2291   -5.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7208   -6.3211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0010   -5.2821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5745   -4.3148    0.0000 N   0  0  0  0  0  4  0  0  0  0  0  0
    5.2519   -6.3211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2426   -4.3385    0.0000 Cd  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  3  1  0  0  0  0
  4 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15  1  1  0  0  0  0
 14 16  1  0  0  0  0
 16 13  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 18  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 19  1  0  0  0  0
 20 29  1  0  0  0  0
 30 31  1  0  0  0  0
 31 17  1  0  0  0  0
 30 32  1  0  0  0  0
 32 29  1  0  0  0  0
 19 33  1  0  0  0  0
 15 33  1  0  0  0  0
 33 18  1  0  0  0  0
 33  5  1  0  0  0  0
 33 20  1  0  0  0  0
 33  6  1  0  0  0  0
M  CHG  1  33  +2
M  END
>  <MOL_ID>
molbank-2023-M1684-s002-mod

>  <DOI>
10.3390/M1684

$$$$

File : molbank-2023-M1683-s002.mol

 14 16  0  0  0  0  0  0  0  0999 V2000
   -0.7145   -0.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4991   -1.4910    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9840   -0.8236    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4991   -0.1561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4991   -0.1561    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9840   -0.8236    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4991   -1.4910    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.6486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  3  0
  6 13  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  1 10  1  0
 10 11  1  0
 11 12  2  0
 12  2  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  13  14
M  SBL   1  1   2
M  SMT   1 CN
M  SBV   1   2    0.0000   -0.8250
M  END
>  <MOL_ID>
molbank-2023-M1683-s002

>  <DOI>
10.3390/M1683

$$$$

File : molbank-2023-M1683-s002-mod.mol

 14 16  0  0  0  0  0  0  0  0999 V2000
    2.8019   -2.4502   -0.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8648   -1.5209   -0.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5527   -0.1519   -0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2399    0.2597   -0.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1665   -0.6572   -0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4723   -2.0428   -0.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4434    1.8371   -0.0019 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0152    1.2671    0.0090 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6120   -4.0197   -0.0540 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0664   -3.4399   -0.0648 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0435   -2.1691   -0.0577 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4200   -3.0141   -0.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4147   -3.7846   -0.0135 N   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  3  0
  6 13  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  1 10  1  0
 10 11  1  0
 11 12  2  0
 12  2  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  13  14
M  SBL   1  1   2
M  SMT   1 CN
M  SBV   1   2    0.0000   -0.8250
M  END
>  <MOL_ID>
molbank-2023-M1683-s002-mod

>  <DOI>
10.3390/M1683

$$$$

File : molbank-2023-M1682-s002.mol

 30 33  0  0  0  0  0  0  0  0999 V2000
    1.6202    0.2339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6202   -0.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4303   -1.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2404   -0.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2404    0.2339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4303    0.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0505   -1.1693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8607   -0.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8607    0.2339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0505    0.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6708   -1.1693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0505    1.6370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8101   -1.1693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8101   -1.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.2339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6202   -0.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8101   -2.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4303   -1.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2404   -0.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2404    0.2339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4303    0.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6202    0.2339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0505    0.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0505    1.6370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8607    2.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6708    1.6370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6708    0.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8607    0.2339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0505   -1.1693    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  2  0
 10 12  1  0
  2 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 15 17  1  0
 15 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 17  1  0
 21 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 20 30  1  0
M  END
>  <MOL_ID>
molbank-2023-M1682-s002

>  <DOI>
10.3390/M1682

$$$$

File : molbank-2023-M1682-s002-mod.mol

 30 33  0  0  0  0  0  0  0  0999 V2000
    3.1061    7.1666    2.6746 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5252    5.8991    2.6404 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5018    5.1044    3.7769 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0700    5.5682    4.9530 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6547    6.8485    4.9807 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6646    7.6397    3.8263 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0620    4.8087    6.0695 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6022    5.2456    7.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2041    6.5169    7.3169 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2462    7.3311    6.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5720    4.5254    8.1996 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8844    8.6941    6.3086 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9582    5.4293    1.4554 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0114    4.1161    1.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2973    3.5905   -0.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6339    3.3572    1.8695 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5127    2.1028   -0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8508    4.2763   -1.3122 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4274    1.2467   -0.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6195   -0.1192   -0.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9118   -0.6314   -0.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0005    0.2380   -0.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7959    1.5992   -0.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1259   -2.0957   -0.4684 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9281   -2.6140   -1.4831 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1237   -3.9770   -1.5764 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5255   -4.8282   -0.6648 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7286   -4.3192    0.3447 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5300   -2.9574    0.4504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4412   -0.9556   -0.2208 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  2  0
 10 12  1  0
  2 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 15 17  1  0
 15 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 17  1  0
 21 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 20 30  1  0
M  END
>  <MOL_ID>
molbank-2023-M1682-s002-mod

>  <DOI>
10.3390/M1682

$$$$

File : molbank-2023-M1681-s002.mol

 37 41  0  0  0  0  0  0  0  0999 V2000
    5.0756  -11.6269    0.4129 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.4576  -13.4212   -0.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3311   -5.7772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3311   -7.0961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4734   -7.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8525   -4.5116    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   14.7238   -6.8684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1930   -5.6538    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.9120   -5.7831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6156   -7.0961    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.7578   -7.7556    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.7379   -9.8925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7578   -9.0745    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   14.8580   -9.7937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5180  -11.0562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2011  -11.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4436  -12.3087   -0.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1170  -12.2790   -0.0600 N   0  0  3  0  0  0  0  0  0  0  0  0
    8.8741   -9.0198    0.4564 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1974   -8.9113    0.3813 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9451   -9.9977    0.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3693  -11.1926    0.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702  -12.4962    0.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0461  -11.3011    0.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2984  -10.2147    0.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9748  -10.3234    0.4346 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3991  -11.5184    0.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1467  -12.6048    0.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1714   -4.5116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8309   -3.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1714   -2.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8525   -2.2272    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   14.1930   -3.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8309   -1.0850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8741   -3.3694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1498   -3.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1930   -1.0850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 27  1  1  0  0  0  0
 18  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
 10  5  1  0  0  0  0
  8  6  1  0  0  0  0
 11  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 10 11  1  0  0  0  0
 13 11  1  0  0  0  0
 12 16  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 22 18  1  0  0  0  0
 25 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 24 22  1  0  0  0  0
 28 23  2  0  0  0  0
 24 23  1  0  0  0  0
 25 24  2  0  0  0  0
 26 25  1  0  0  0  0
 27 26  2  0  0  0  0
 28 27  1  0  0  0  0
 32 33  1  0  0  0  0
 31 32  1  0  0  0  0
 30 31  1  0  0  0  0
 29 30  2  0  0  0  0
 33  6  1  0  0  0  0
  6 29  1  0  0  0  0
 31 34  2  0  0  0  0
 33 35  2  0  0  0  0
 30 36  1  0  0  0  0
 32 37  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2023-M1681-s002

>  <DOI>
10.3390/M1681

$$$$

File : molbank-2023-M1681-s002-mod.mol

 37 41  0  0  0  0  0  0  0  0999 V2000
   -4.1783    9.4285   -9.4660 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4967    6.2841   -5.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0272    2.3296   -1.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2245    1.8116   -1.0543 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0725    2.3162   -1.7328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4881    1.5690    1.2735 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5420    1.6900   -1.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1412    1.0757    0.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5131    1.5208   -0.0296 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8683    1.4235   -1.4261 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6203    1.9241   -2.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2007    3.8634   -3.6705 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7493    3.3486   -2.5034 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4476    4.3255   -1.7216 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6829    5.4484   -2.3033 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1543    5.2090   -3.5321 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5552    6.2356   -4.5599 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3719    6.6629   -5.3106 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7602    9.4985   -8.3235 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8137    9.1091   -7.6440 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7241    8.1645   -6.6308 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4937    7.6089   -6.3169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9113    7.5150   -6.8074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6336    8.0335   -7.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4584    9.0047   -8.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5761    9.4317   -8.8114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8030    8.9011   -8.5473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9721    7.9480   -7.5442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1667    0.6999    2.0838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7463    1.1546    3.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6387    2.5283    3.5404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9613    3.3523    2.7156 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3888    2.8713    1.5964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1527    2.9616    4.5558 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2228    3.6253    0.8644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4973    0.2123    4.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8832    4.2947    2.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
 27  1  1  0  0  0  0
 18  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
 10  5  1  0  0  0  0
  8  6  1  0  0  0  0
 11  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 10 11  1  0  0  0  0
 13 11  1  0  0  0  0
 12 16  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 22 18  1  0  0  0  0
 25 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 24 22  1  0  0  0  0
 28 23  2  0  0  0  0
 24 23  1  0  0  0  0
 25 24  2  0  0  0  0
 26 25  1  0  0  0  0
 27 26  2  0  0  0  0
 28 27  1  0  0  0  0
 32 33  1  0  0  0  0
 31 32  1  0  0  0  0
 30 31  1  0  0  0  0
 29 30  2  0  0  0  0
 33  6  1  0  0  0  0
  6 29  1  0  0  0  0
 31 34  2  0  0  0  0
 33 35  2  0  0  0  0
 30 36  1  0  0  0  0
 32 37  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2023-M1681-s002-mod

>  <DOI>
10.3390/M1681

$$$$

File : molbank-2023-M1680-s001.mol

 27 27  0  0  0  0  0  0  0  0999 V2000
    6.7706  -16.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7706  -17.1706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6871  -17.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6037  -17.1706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6037  -16.1122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6871  -15.5831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6871  -14.5247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5202  -17.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4368  -17.1706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3533  -17.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2698  -17.1706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1864  -17.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1029  -17.1706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0195  -17.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9360  -17.1706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8526  -17.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8526  -18.7581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0195  -18.7581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1864  -18.7581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6871  -18.7581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8540  -15.5831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9375  -16.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0209  -15.5831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1044  -16.1122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1878  -15.5831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2713  -16.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1878  -14.5247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  2  0
  4  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 14 18  1  0
 12 19  2  0
  3 20  2  0
  1 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
M  END
>  <MOL_ID>
molbank-2023-M1680-s001

>  <DOI>
10.3390/M1680

$$$$

File : molbank-2023-M1680-s001-mod.mol

 27 27  0  0  0  0  0  0  0  0999 V2000
   -3.4506   -5.9472   -1.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8789   -5.8898    0.2692 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1970   -5.2309    1.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9257   -4.4907    0.9226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3165   -4.9514   -0.3177 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9953   -5.6143   -1.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4108   -5.9609   -2.2621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2317   -2.9962    0.8056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9229   -2.2178    0.6570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2289   -0.7233    0.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0243    0.0221    0.3977 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    1.3643    0.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2585    2.1127    0.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2308    3.4229   -0.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5122    4.1676   -0.3646 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7247    4.2802   -1.8756 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9398    4.9864   -2.1344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0819    4.1629   -0.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0622    1.9562    0.2824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6245   -5.2316    2.3461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2704   -4.9476   -1.9402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7390   -5.3766   -1.9464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5588   -4.3770   -2.7647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9650   -4.7877   -2.7707 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8791   -4.0522   -3.4339 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3257   -4.4747   -3.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5375   -3.0502   -4.0257 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  2  0
  4  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 14 18  1  0
 12 19  2  0
  3 20  2  0
  1 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
M  END
>  <MOL_ID>
molbank-2023-M1680-s001-mod

>  <DOI>
10.3390/M1680

$$$$

File : molbank-2023-M1679-s002.mol

 40 43  0  0  0  0  0  0  0  0999 V2000
   -3.0398    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0398    0.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3643    0.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6887    0.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6887    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3643    1.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0132    1.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3377    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3377    1.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0132    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6887    1.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6887    2.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0132    3.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3377    2.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3643    3.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0398    2.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3643    1.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0398    1.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3377    0.7800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3377    0.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0132    0.7800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3377   -0.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0132   -0.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0132   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6887   -1.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3643   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3643   -0.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6887   -0.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0398   -1.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0398   -2.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7153   -3.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3908   -2.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3908   -1.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7153   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6887   -2.7300    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3377   -0.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7153    0.3900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3908    0.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7153    1.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3908    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 12 15  1  0
 15 16  1  0
 11 17  1  0
 17 18  1  0
  8 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 26 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 29  1  0
 25 35  1  0
 22 36  1  0
  2 37  1  0
 37 38  1  0
  1 39  1  0
 39 40  1  0
M  END
>  <MOL_ID>
molbank-2023-M1679-s002

>  <DOI>
10.3390/M1679

$$$$

File : molbank-2023-M1679-s002-mod.mol

 40 43  0  0  0  0  0  0  0  0999 V2000
   -6.5582   -0.0244   -1.6848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6595   -1.3938   -1.4593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5170   -2.1393   -1.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2794   -1.5234   -1.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1793   -0.1619   -1.4229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3152    0.5877   -1.6656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8283    0.5055   -1.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5128    0.9747    0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2200    1.7492    0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2440    3.1313    0.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0563    3.8450    0.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1590    3.1672    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1760    1.7817    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0126    1.0758    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3273    3.8632    0.0010 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5362    3.1013   -0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0782    5.2047    0.0312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3617    5.8328    0.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3837   -0.1887    0.9002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6085   -0.0607    2.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9176    1.0177    2.6839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4757   -1.2575    3.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7774   -0.8491    4.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8196   -1.4488    5.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1006   -1.0777    6.5323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3293   -0.0964    7.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2806    0.5033    6.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0065    0.1204    5.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6244    0.3067    8.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6015    0.3540    9.4982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8817    0.7295   10.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1750    1.0591   11.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1943    1.0139   10.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9245    0.6448    8.9236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1188   -1.6642    7.1990 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0486   -1.8029    3.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8771   -1.9992   -1.4776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9050   -3.4077   -1.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6766    0.7116   -1.9230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4968    2.1117   -2.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 12 15  1  0
 15 16  1  0
 11 17  1  0
 17 18  1  0
  8 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 26 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 29  1  0
 25 35  1  0
 22 36  1  0
  2 37  1  0
 37 38  1  0
  1 39  1  0
 39 40  1  0
M  END
>  <MOL_ID>
molbank-2023-M1679-s002-mod

>  <DOI>
10.3390/M1679

$$$$

File : molbank-2023-M1678-s002.mol

 19 19  0  0  0  0  0  0  0  0999 V2000
   -0.7184    1.6845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4310    0.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3824    0.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9084    1.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6210    2.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1924    2.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9571    0.2756    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7705    0.4134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6697   -0.4977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1357    0.3530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1958   -1.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9084   -1.9066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0950   -2.0444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6697    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1437   -0.6355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4831   -0.1378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7705   -0.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2445   -1.5467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5318   -2.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  2  7  1  0
  7  8  2  0
  7  9  1  0
  7 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
  3 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
M  END
>  <MOL_ID>
molbank-2023-M1678-s002

>  <DOI>
10.3390/M1678

$$$$

File : molbank-2023-M1678-s002-mod.mol

 19 19  0  0  0  0  0  0  0  0999 V2000
    2.8245    2.7168   -2.5199 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3420    1.8072   -1.6020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5481    0.4413   -1.8031 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2313    0.0047   -2.9390 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7091    0.9250   -3.8492 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5065    2.2775   -3.6410 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4738    2.3686   -0.1752 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2639    1.6252   -0.1234 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3593    1.9133    1.1480 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5126    3.7885   -0.2148 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6924    2.4799    1.3676 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1193    2.2231    2.7899 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2527    1.6130    3.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0391   -0.5389   -0.8203 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5503   -0.1546    0.2242 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1170   -1.8587   -1.0824 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6127   -2.8300   -0.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8202   -4.2469   -0.6471 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2934   -5.2613    0.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  2  7  1  0
  7  8  2  0
  7  9  1  0
  7 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
  3 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
M  END
>  <MOL_ID>
molbank-2023-M1678-s002-mod

>  <DOI>
10.3390/M1678

$$$$

File : molbank-2023-M1677-s002.mol

 14 13  0  0  0  0  0  0  0  0999 V2000
    2.7077    1.9094    5.9183 O      0
    3.3595    4.0847    5.6853 N      0
    4.2821    3.2404    1.3625 C      0
    3.6035    3.1546    2.7232 C      0
    3.1533    4.5090    3.2493 C      0
    2.4514    4.4374    4.6007 C      0
    3.3965    2.8834    6.2481 C      0
    5.1083    3.7583    7.7269 O      0
    4.4566    1.5830    7.9599 N      0
    3.5340    2.4273   12.2827 C      0
    4.2126    2.5131   10.9220 C      0
    4.6628    1.1587   10.3959 C      0
    5.3647    1.2304    9.0444 C      0
    4.4195    2.7844    7.3971 C      0
  1  7  1
  2  6  1
  2  7  1
  3  4  1
  4  5  1
  5  6  1
  7 14  1
  8 14  1
  9 13  1
  9 14  1
 10 11  1
 11 12  1
 12 13  1
M  END
>  <MOL_ID>
molbank-2023-M1677-s002

>  <DOI>
10.3390/M1677

$$$$

File : molbank-2023-M1677-s002-mod.mol

 14 13  0  0  0  0  0  0  0  0999 V2000
    1.4439    2.6222    0.9375 O      0
   -0.0116    1.0048    0.0076 N      0
   -4.4348    0.8930   -2.2056 C      0
   -3.0234    1.4818   -2.2498 C      0
   -2.2069    0.9381   -1.0756 C      0
   -0.7955    1.5269   -1.1198 C      0
    1.3525    1.5499   -0.0025 C      0
    2.2527   -0.6227   -0.5592 O      0
    3.7083    0.9947    0.3707 N      0
    8.2009    0.9302    2.4414 C      0
    6.7905    0.3387    2.4834 C      0
    5.9376    0.9751    1.3842 C      0
    4.5272    0.3837    1.4262 C      0
    2.3442    0.4496    0.3808 C      0
  1  7  1
  2  6  1
  2  7  1
  3  4  1
  4  5  1
  5  6  1
  7 14  1
  8 14  1
  9 13  1
  9 14  1
 10 11  1
 11 12  1
 12 13  1
M  END
>  <MOL_ID>
molbank-2023-M1677-s002-mod

>  <DOI>
10.3390/M1677

$$$$

File : molbank-2023-M1676-s002.mol

 18 19  0  0  0  0  0  0  0  0999 V2000
    1.2980   -0.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4324   -0.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4339   -0.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4324    0.7064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2989   -0.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4339    1.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2989    0.7064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0293   -0.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6375    2.2913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1644    0.7064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4339   -1.7918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0293   -0.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1637   -0.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6409    2.1865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1642   -0.7922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2982    1.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0450    1.3759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2992   -2.2913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  2  0  0  0  0
  7  6  1  0  0  0  0
  5  3  1  0  0  0  0
  3  2  2  0  0  0  0
  2  4  1  0  0  0  0
  5  7  2  0  0  0  0
  2  1  1  0  0  0  0
 15  8  1  0  0  0  0
 15  5  1  0  0  0  0
  7 17  1  0  0  0  0
 14  9  1  0  0  0  0
  9 17  1  0  0  0  0
  6 14  1  0  0  0  0
 16 10  1  0  0  0  0
 16  4  1  0  0  0  0
 13 12  1  0  0  0  0
 13  1  1  0  0  0  0
 11 18  2  0  0  0  0
 11  3  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2023-M1676-s002

>  <DOI>
10.3390/M1676

$$$$

File : molbank-2023-M1676-s002-mod.mol

 18 19  0  0  0  0  0  0  0  0999 V2000
   -3.3904    5.6933    1.6873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6319    4.7356    0.8049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5433    4.9724   -0.5748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0242    3.6268    1.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8340    4.0755   -1.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3197    2.7359    0.5416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2262    2.9623   -0.8277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7651    3.7287   -3.5495 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2058    1.3345   -0.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1133    2.4791    3.1294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1872    6.1499   -1.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2194    7.7841    3.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4796    6.8598    2.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6420    1.5883    0.8433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7438    4.2970   -2.7272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1115    3.3993    2.6917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4915    1.9555   -1.3882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7153    6.9738   -0.4447 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  2  0  0  0  0
  7  6  1  0  0  0  0
  5  3  1  0  0  0  0
  3  2  2  0  0  0  0
  2  4  1  0  0  0  0
  5  7  2  0  0  0  0
  2  1  1  0  0  0  0
 15  8  1  0  0  0  0
 15  5  1  0  0  0  0
  7 17  1  0  0  0  0
 14  9  1  0  0  0  0
  9 17  1  0  0  0  0
  6 14  1  0  0  0  0
 16 10  1  0  0  0  0
 16  4  1  0  0  0  0
 13 12  1  0  0  0  0
 13  1  1  0  0  0  0
 11 18  2  0  0  0  0
 11  3  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2023-M1676-s002-mod

>  <DOI>
10.3390/M1676

$$$$

File : molbank-2023-M1675-s002.mol

101114  0  0  0  0  0  0  0  0999 V2000
   -2.2876   -3.8295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9507   -4.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9265   -5.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2392   -5.3887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5761   -4.9780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6003   -4.1983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8889   -5.3469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8647   -6.1265    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1774   -6.4954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4856   -6.0847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4614   -5.3050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2258   -4.9361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1245   -4.8943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8118   -5.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4749   -4.8524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4507   -4.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7635   -3.7039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1004   -4.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1139   -3.6620    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1532   -7.2751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5896   -5.4306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2769   -5.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9400   -5.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9158   -6.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2286   -6.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5655   -6.2103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5789   -6.6629    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3118   -3.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7930    6.2862    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7930    5.5059    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4684    5.1158    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2413    4.9542    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0385    5.3031    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9971    4.7611    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.9971    2.9904    0.0000 Ag  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6330    2.5341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2087    3.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9522    2.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1206    2.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5453    1.5378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8014    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1829    1.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5720    1.3485    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1204    0.7938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9134    0.0418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1579   -0.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3900    0.4006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0490   -0.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8038   -1.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0108   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4631   -2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2916   -2.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4987   -1.4629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6701   -3.1637    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8751    0.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8643    1.8290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4398    2.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1836    2.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3518    1.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7764    0.8323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0326    1.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0956    1.1238    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0404    3.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7092    2.5302    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.4634    3.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2073    2.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7824    3.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6136    4.1608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8697    4.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2946    3.8685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5858    4.1990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7022    4.9318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0203    5.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0203    6.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7022    6.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3712    6.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3712    5.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0477    2.0748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1993    1.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9378    1.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5246    1.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3730    2.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6345    2.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7092    1.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0337    1.3602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0337    0.5802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7092    0.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3848    0.5802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3848    1.3602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9971    5.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6726    5.9311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6726    6.7111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9971    7.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3216    6.7111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3216    5.9311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0486    5.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1537    5.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9073    5.9693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4585    5.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2561    4.6641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5025    4.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 16 19  1  0
  9 20  1  0
  3 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 24 27  1  0
  1 28  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  1
 30 33  1  6
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 36  1  0
 41 42  1  0
 43 42  2  0
 35 43  1  1
 44 43  1  0
 45 44  2  0
 46 45  1  0
 47 46  2  0
 42 47  1  0
 46 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  2  0
 53 48  1  0
 51 54  1  0
 44 55  1  0
 39 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  2  0
 61 56  1  0
 59 62  1  0
 37 63  1  0
 35 64  1  6
 65 64  1  0
 65 66  2  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  2  0
 70 65  1  0
 71 70  1  0
 71 72  1  0
 73 72  2  0
 73 34  1  0
 74 73  1  0
 75 74  2  0
 76 75  1  0
 77 76  2  0
 72 77  1  0
 64 78  1  0
 78 79  2  0
 79 80  1  0
 80 81  2  0
 81 82  1  0
 82 83  2  0
 83 78  1  0
 64 84  1  0
 84 85  2  0
 85 86  1  0
 86 87  2  0
 87 88  1  0
 88 89  2  0
 89 84  1  0
 34 90  1  0
 90 91  2  0
 91 92  1  0
 92 93  2  0
 93 94  1  0
 94 95  2  0
 95 90  1  0
 34 96  1  0
 96 97  2  0
 97 98  1  0
 98 99  2  0
 99100  1  0
100101  2  0
101 96  1  0
M  END
>  <MOL_ID>
molbank-2023-M1675-s002

>  <DOI>
10.3390/M1675

$$$$

File : molbank-2023-M1675-s002-mod.mol

101114  0  0  0  0  0  0  0  0999 V2000
    1.0932    2.0344    0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3308    1.4228   -0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4020    0.0260   -0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -0.6970   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0159    1.3228    0.0093 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2772   -0.7561    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2592   -2.0829    0.0024 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3683   -2.7945    0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6059   -2.1829    0.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6771   -0.7861    0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4829   -0.0632    0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9876   -0.0910    0.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1700   -0.8287    0.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3864   -0.1782    0.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4338    1.2066    0.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2607    1.9440    0.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0398    1.3017    0.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6272    1.8397    0.0939 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2845   -4.2992   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -0.6691   -0.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8949    0.0686   -0.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1113   -0.5819   -0.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1587   -1.9667   -0.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9856   -2.7042   -0.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7648   -2.0619   -0.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3521   -2.5998   -0.0832 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0094    3.5391    0.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0333    8.5391    6.1963 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.0147    9.9089    6.2038 B   0  0  0  0  0  0  0  0  0  0  0  0
   14.3000   10.3831    6.1941 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.3735   10.3507    7.3310 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.3521   10.3627    5.0939 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.2753   19.9218   17.0014 P   0  0  0  0  0  0  0  0  0  0  0  0
   24.5273   22.0673   17.5719 Ag  0  0  0  0  0  0  0  0  0  0  0  0
   26.1762   22.7606   17.2397 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.7994   22.9166   16.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0484   22.4810   15.9037 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7849   21.8847   17.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1262   21.7838   18.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7794   22.2231   18.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0463   22.1135   19.4303 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7465   22.4214   19.3523 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.1148   23.0019   20.3549 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5205   22.6784   21.5942 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7108   21.8319   21.7771 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5191   21.6130   20.6757 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0192   21.2424   23.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3390   22.0688   24.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6256   21.5129   25.4044 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5967   20.1369   25.5694 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2804   19.3119   24.5012 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9865   19.8568   23.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8784   19.5977   26.7757 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.0488   24.0611   20.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1738   21.4157   16.8645 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1925   22.3278   16.5795 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4887   21.8838   16.4260 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7819   20.5350   16.5539 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7749   19.6251   16.8363 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4760   20.0585   16.9976 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0538   20.1055   16.4025 F   0  0  0  0  0  0  0  0  0  0  0  0
   26.1906   23.7010   14.9602 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7732   22.9887   16.5624 P   0  0  0  0  0  0  0  0  0  0  0  0
   22.8923   22.2173   14.8649 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4946   22.9472   13.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6343   22.4060   12.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1403   21.1396   12.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4913   20.4423   13.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3378   20.9999   14.6021 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5992   20.2708   15.4502 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4749   19.9724   16.7458 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5111   19.8059   17.6196 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2891   19.5224   18.9581 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9954   19.3704   19.4220 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9381   19.4904   18.5392 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1651   19.7777   17.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4183   24.0609   15.8474 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0636   25.2386   16.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0620   26.0312   15.9498 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4153   25.6463   14.7902 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7706   24.4690   14.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7752   23.6785   14.6850 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5474   22.5719   17.9121 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2060   22.8576   17.7398 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3000   22.5496   18.7374 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7354   21.9554   19.9071 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0768   21.6688   20.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9821   21.9729   19.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2122   18.0911   16.6299 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3659   17.3325   16.6948 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3192   15.9785   16.4201 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1186   15.3831   16.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9647   16.1416   16.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0107   17.4947   16.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0328   20.1795   15.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3224   19.0906   14.5106 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8825   19.2811   13.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1525   20.5605   12.8126 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8620   21.6494   13.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2979   21.4591   14.8608 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 16 19  1  0
  9 20  1  0
  3 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 24 27  1  0
  1 28  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 36  1  0
 41 42  1  0
 43 42  2  0
 35 43  1  0
 44 43  1  0
 45 44  2  0
 46 45  1  0
 47 46  2  0
 42 47  1  0
 46 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  2  0
 53 48  1  0
 51 54  1  0
 44 55  1  0
 39 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  2  0
 61 56  1  0
 59 62  1  0
 37 63  1  0
 35 64  1  0
 65 64  1  0
 65 66  2  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  2  0
 70 65  1  0
 71 70  1  0
 71 72  1  0
 73 72  2  0
 73 34  1  0
 74 73  1  0
 75 74  2  0
 76 75  1  0
 77 76  2  0
 72 77  1  0
 64 78  1  0
 78 79  2  0
 79 80  1  0
 80 81  2  0
 81 82  1  0
 82 83  2  0
 83 78  1  0
 64 84  1  0
 84 85  2  0
 85 86  1  0
 86 87  2  0
 87 88  1  0
 88 89  2  0
 89 84  1  0
 34 90  1  0
 90 91  2  0
 91 92  1  0
 92 93  2  0
 93 94  1  0
 94 95  2  0
 95 90  1  0
 34 96  1  0
 96 97  2  0
 97 98  1  0
 98 99  2  0
 99100  1  0
100101  2  0
101 96  1  0
M  END
>  <MOL_ID>
molbank-2023-M1675-s002-mod

>  <DOI>
10.3390/M1675

$$$$

File : molbank-2023-M1674-s002.mol

 33 38  0  0  1  0  0  0  0  0999 V2000
   -2.8875   -1.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -1.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -0.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -0.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -0.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3000   -0.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -0.7631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.6658    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.6658    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -1.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -1.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -0.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -0.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.7631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4702    1.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3548    1.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7673    2.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3548    2.9065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4702    2.9065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8827    2.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0502   -0.0624    0.0000 Ni  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -2.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -2.9065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -2.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -1.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -2.9065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -2.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -1.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  3  7  1  0
  4  8  1  0
  8  9  2  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 13 18  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 19  9  1  0
 20 10  1  0
  7 25  1  0
 18 25  1  0
  9 25  1  6
 10 25  1  6
  2 26  1  0
 14 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 26 31  1  0
 26 32  1  0
 26 33  1  0
M  END
>  <MOL_ID>
molbank-2023-M1674-s002

>  <DOI>
10.3390/M1674

$$$$

File : molbank-2023-M1674-s002-mod.mol

 33 38  0  0  1  0  0  0  0  0999 V2000
    2.4569    1.3123    0.4397 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6387   -0.0563    0.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5741   -0.9263    0.5174 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2569   -0.4490    0.6935 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1299    0.9802    0.8433 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1876    1.8104    0.7051 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9273   -2.2738    0.5201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9691   -1.0687    0.7523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3741   -2.2212    0.5800 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0767   -4.8972    1.4458 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0133   -5.4407    1.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5051   -5.7705    0.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1633   -5.4630   -1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6475   -6.2057   -2.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6470   -7.1426   -2.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1812   -7.2864   -0.8557 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6741   -6.6063    0.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4153   -4.3199   -1.6796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4392   -2.8471    1.9099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7494   -4.0007    2.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8127   -4.3875    3.6752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6122   -3.6940    4.5528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3548   -2.6123    4.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2734   -2.1782    2.8232 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3273   -3.3097   -0.0263 Ni  0  0  0  0  0  0  0  0  0  0  0  0
    4.0151   -0.6080    0.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0869   -5.9962   -3.7179 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7169   -7.0039   -4.6816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4296   -6.1973   -3.6894 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4042   -4.5749   -4.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0096    0.5466   -0.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4383   -1.5105    1.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9949   -1.4203   -1.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  3  7  1  0
  4  8  1  0
  8  9  2  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 13 18  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 19  9  1  0
 20 10  1  0
  7 25  1  0
 18 25  1  0
  9 25  1  0
 10 25  1  0
  2 26  1  0
 14 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 26 31  1  0
 26 32  1  0
 26 33  1  0
M  END
>  <MOL_ID>
molbank-2023-M1674-s002-mod

>  <DOI>
10.3390/M1674

$$$$

File : molbank-2023-M1672-s002.mol

 22 24  0  0  0  0  0  0  0  0999 V2000
   -0.3572    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    0.6188    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.6188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  2  0
  3 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 14 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 14  1  0
 18 21  1  0
  7 22  1  0
M  END
>  <MOL_ID>
molbank-2023-M1672-s002

>  <DOI>
10.3390/M1672

$$$$

File : molbank-2023-M1672-s002-mod.mol

 22 24  0  0  0  0  0  0  0  0999 V2000
    5.6838   -1.2444   -0.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5745   -0.4113   -0.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7258    0.9616   -0.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0071    1.5137   -0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1263    0.6617   -0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9464   -0.7243   -0.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1899    2.8790    0.0644 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4245    3.4098    0.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5799    2.5994    0.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4664    1.2498    0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5491    4.6210    0.1645 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6325    1.7694   -0.0237 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2093    2.2587   -1.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9647    3.0503   -1.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8516    2.0486   -2.2149 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5233    3.5589   -2.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3636    4.3026   -2.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3693    4.5360   -1.4010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0633    4.0343   -0.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2243    3.2940   -0.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8319    5.4677   -1.4809 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4168    3.4647    0.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  2  0
  3 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 14 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 14  1  0
 18 21  1  0
  7 22  1  0
M  END
>  <MOL_ID>
molbank-2023-M1672-s002-mod

>  <DOI>
10.3390/M1672

$$$$

File : molbank-2023-M1671-s002.mol

 45 39  0  0  0  0  0  0  0  0999 V2000
   -1.4317   -0.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4317   -1.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7172   -2.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0028   -1.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0028   -0.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7172   -0.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7117   -2.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4262   -1.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4262   -0.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7117   -0.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5037   -2.8285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4982   -2.8285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7172    0.4434    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.7117    0.4434    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.5086    0.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9308    1.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7221   -0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5190   -0.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1024   -0.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8888    0.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0920    0.8132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3474    1.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7277    1.4538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9252    1.2403    0.0000 W   0  0  0  0  0  0  0  0  0  0  0  0
    1.5066    0.6589    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    2.0879    0.0776    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    1.7194    1.4531    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    2.5135    1.6658    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    1.1380    2.0344    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    1.3508    2.8285    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    0.3439    1.8216    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2374    2.4029    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    0.1311    1.0275    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
   -0.6630    0.8147    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -1.5141    0.2299    0.0000 W   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3013    1.0240    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
   -1.0886    1.8181    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -2.0955    0.8112    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
   -2.6768    1.3925    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -2.3082    0.0171    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
   -3.1024   -0.1957    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -1.7269   -0.5643    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
   -1.9397   -1.3584    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -0.9328   -0.3515    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
   -0.3515   -0.9328    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
 33 34  3  0        0
 31 32  3  0        0
 29 30  3  0        0
 27 28  3  0        0
 25 26  3  0        0
 14 24  1  0        0
 44 45  3  0        0
 42 43  3  0        0
 40 41  3  0        0
 38 39  3  0        0
 36 37  3  0        0
 13 35  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
 10  5  1  0        0
  3 11  1  0        0
  7 12  1  0        0
 12 11  1  0        0
  6 13  1  0        0
 10 14  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 13 16  1  0        0
 15 17  2  0        0
 17 18  1  0        0
 18 19  2  0        0
 19 20  1  0        0
 20 21  2  0        0
 21 15  1  0        0
 16 22  1  0        0
 16 23  1  0        0
M  CHG  8  25  -1  26   1  27  -1  28   1  29  -1  30   1  31  -1  32   1
M  CHG  8  33  -1  34   1  36  -1  37   1  38  -1  39   1  40  -1  41   1
M  CHG  4  42  -1  43   1  44  -1  45   1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1 11  24  25  26  27  28  29  30  31  32  33  34
M  SBL   1  1   6
M  SMT   1 W(CO)5
M  SBV   1   6   -0.2135   -0.7969
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2 11  35  36  37  38  39  40  41  42  43  44  45
M  SBL   2  1  12
M  SMT   2 W(CO)5
M  SBV   2  12    0.7969    0.2135
M  END
>  <MOL_ID>
molbank-2023-M1671-s002

>  <DOI>
10.3390/M1671

$$$$

File : molbank-2023-M1671-s002-mod.mol

 45 39  0  0  0  0  0  0  0  0999 V2000
   -0.4066    2.7071    0.5473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9451    1.4827    0.9337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1250    0.4794    1.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2430    0.7250    1.3693 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8108    1.9641    0.9796 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9540    2.9563    0.5644 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0053   -0.3520    1.8079 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3553   -0.1967    1.8607 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9324    1.0127    1.4804 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1793    2.0870    1.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3469   -0.9354    1.8230 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0610   -1.4843    2.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8203    4.5338    0.0764 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.8033    3.7595    0.5023 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.5559    3.9958    2.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0991    5.8784    1.3471 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9171    4.1986    2.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4732    4.3732    3.5822 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6680    4.3455    4.7055 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3067    4.1436    4.5754 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    3.9734    3.3216 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0261    7.2466    0.6662 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0210    5.7890    2.4291 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7782    5.9168   -0.2060 W   0  0  0  0  0  0  0  0  0  0  0  0
   11.4868   12.2466    9.7055 C   0  5  0  0  0  0  0  0  0  0  0  0
   11.4732   13.2500    9.7110 O   0  3  0  0  0  0  0  0  0  0  0  0
   16.5004   18.2500   14.7110 C   0  5  0  0  0  0  0  0  0  0  0  0
   16.4868   19.2534   14.7166 O   0  3  0  0  0  0  0  0  0  0  0  0
   21.5140   24.2534   19.7166 C   0  5  0  0  0  0  0  0  0  0  0  0
   21.5004   25.2568   19.7221 O   0  3  0  0  0  0  0  0  0  0  0  0
   26.5276   30.2568   24.7221 C   0  5  0  0  0  0  0  0  0  0  0  0
   26.5140   31.2602   24.7276 O   0  3  0  0  0  0  0  0  0  0  0  0
   31.5412   36.2602   29.7276 C   0  5  0  0  0  0  0  0  0  0  0  0
   31.5276   37.2636   29.7331 O   0  3  0  0  0  0  0  0  0  0  0  0
   -0.3705    5.5387   -0.4689 W   0  0  0  0  0  0  0  0  0  0  0  0
   36.5548   42.2636   34.7331 C   0  5  0  0  0  0  0  0  0  0  0  0
   36.5412   43.2670   34.7386 O   0  3  0  0  0  0  0  0  0  0  0  0
   41.5684   48.2670   39.7386 C   0  5  0  0  0  0  0  0  0  0  0  0
   41.5548   49.2704   39.7441 O   0  3  0  0  0  0  0  0  0  0  0  0
   46.5821   54.2704   44.7441 C   0  5  0  0  0  0  0  0  0  0  0  0
   46.5684   55.2739   44.7497 O   0  3  0  0  0  0  0  0  0  0  0  0
   51.5957   60.2739   49.7497 C   0  5  0  0  0  0  0  0  0  0  0  0
   51.5821   61.2773   49.7552 O   0  3  0  0  0  0  0  0  0  0  0  0
   56.6093   66.2773   54.7552 C   0  5  0  0  0  0  0  0  0  0  0  0
   56.5957   67.2807   54.7607 O   0  3  0  0  0  0  0  0  0  0  0  0
 33 34  3  0        0
 31 32  3  0        0
 29 30  3  0        0
 27 28  3  0        0
 25 26  3  0        0
 14 24  1  0        0
 44 45  3  0        0
 42 43  3  0        0
 40 41  3  0        0
 38 39  3  0        0
 36 37  3  0        0
 13 35  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
 10  5  1  0        0
  3 11  1  0        0
  7 12  1  0        0
 12 11  1  0        0
  6 13  1  0        0
 10 14  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 13 16  1  0        0
 15 17  2  0        0
 17 18  1  0        0
 18 19  2  0        0
 19 20  1  0        0
 20 21  2  0        0
 21 15  1  0        0
 16 22  1  0        0
 16 23  1  0        0
M  CHG  8  25  -1  26   1  27  -1  28   1  29  -1  30   1  31  -1  32   1
M  CHG  8  33  -1  34   1  36  -1  37   1  38  -1  39   1  40  -1  41   1
M  CHG  4  42  -1  43   1  44  -1  45   1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1 11  24  25  26  27  28  29  30  31  32  33  34
M  SBL   1  1   6
M  SMT   1 W(CO)5
M  SBV   1   6   -0.2135   -0.7969
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2 11  35  36  37  38  39  40  41  42  43  44  45
M  SBL   2  1  12
M  SMT   2 W(CO)5
M  SBV   2  12    0.7969    0.2135
M  END
>  <MOL_ID>
molbank-2023-M1671-s002-mod

>  <DOI>
10.3390/M1671

$$$$

File : molbank-2023-M1670-s004.mol

 27 29  0  0  0  0  0  0  0  0999 V2000
   -0.5558    0.6333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1855    0.3900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6459    1.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1891    1.6526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5536    1.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1833    1.8740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0995    2.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7292    3.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4427    2.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5265    2.0192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8968    1.5588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4324    2.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0877    2.9749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1958    2.5536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7160    1.9724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1884    0.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1094   -0.5990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3979   -0.9186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3189   -1.6946    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3926   -2.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4715   -2.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1831   -3.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8156   -2.6534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7367   -1.8774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0251   -1.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5272   -2.9730    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2346   -0.4622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  4 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
  1 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 23 26  1  0
 18 27  2  0
M  END
>  <MOL_ID>
molbank-2023-M1670-s004

>  <DOI>
10.3390/M1670

$$$$

File : molbank-2023-M1670-s004-mod.mol

 27 29  0  0  0  0  0  0  0  0999 V2000
   -7.5085    1.8420   -0.4876 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1972    2.0068   -1.6942 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4617    2.2060   -1.4437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6460    2.1778   -0.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3957    1.9411    0.5271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0974    1.8236    1.9691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6409    2.7371    2.8744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3586    2.6213    4.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5389    1.6028    4.6726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9973    0.6938    3.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2753    0.7950    2.4336 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9160    2.3575    0.6738 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9393    2.3101    1.8882 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0547    2.5749   -0.0142 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2711    2.7433    0.7606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0708    1.5973   -0.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3342    2.9339   -0.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8553    2.6822   -0.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7726    4.0006    0.0474 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2361    3.1384    0.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6391    2.8115   -1.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5628    2.1315   -1.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1773    1.7847   -0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5870    2.1134    1.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6172    2.7891    1.2187 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6917    0.9362   -0.0309 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.4320    1.5452   -0.0817 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  4 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
  1 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 23 26  1  0
 18 27  2  0
M  END
>  <MOL_ID>
molbank-2023-M1670-s004-mod

>  <DOI>
10.3390/M1670

$$$$

File : molbank-2023-M1670-s003.mol

 29 31  0  0  0  0  0  0  0  0999 V2000
    0.0721    0.5605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8135    0.3172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2740    0.9471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8172    1.5798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0744    1.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5552    1.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4714    2.5767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1011    3.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8146    2.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8985    1.9464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2687    1.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4443    3.1822    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0604    2.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5402    2.9021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8239    2.4808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3441    1.8996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5603    0.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1449   -0.1706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4813   -0.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2301   -0.9914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3091   -1.7674    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0206   -2.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0996   -2.8630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8111   -3.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4437   -2.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3647   -1.9502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6532   -1.6306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8626   -0.5350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0183    0.7194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  9 12  1  0
  4 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
  1 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 20 28  2  0
 17 29  1  0
M  END
>  <MOL_ID>
molbank-2023-M1670-s003

>  <DOI>
10.3390/M1670

$$$$

File : molbank-2023-M1670-s003-mod.mol

 29 31  0  0  0  0  0  0  0  0999 V2000
   -3.1354   -5.8646    0.1826 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7827   -6.2436   -0.9983 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7617   -7.5437   -1.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0902   -8.0671    0.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7041   -6.9811    0.8103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9662   -7.0406    2.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6620   -7.1188    3.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9673   -7.1740    4.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5825   -7.1525    4.4851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1132   -7.0751    3.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5699   -7.0247    2.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2848   -7.2236    5.9873 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8401   -9.4870    0.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2458   -9.8073    1.3218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2698  -10.4338   -0.5471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9876  -11.8151   -0.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9507   -4.4903    0.6554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9693   -3.7618   -0.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2963   -3.7622    0.6447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1064   -2.3485    1.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4476   -1.2888    1.2271 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6291    0.1989    1.6974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5341    0.5469    3.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8915    1.7134    3.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3425    2.5345    2.4361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4357    2.1911    1.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0770    1.0260    0.7277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0030   -1.9613    1.4545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3938   -4.5117    2.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  9 12  1  0
  4 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
  1 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 20 28  2  0
 17 29  1  0
M  END
>  <MOL_ID>
molbank-2023-M1670-s003-mod

>  <DOI>
10.3390/M1670

$$$$

File : molbank-2023-M1670-s002.mol

 22 23  0  0  0  0  0  0  0  0999 V2000
    0.1219   -0.3221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8633   -0.5655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3238    0.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8670    0.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1242    0.4581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5054    0.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4216    1.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0513    2.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7649    1.8391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8487    1.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2190    0.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3946    2.2994    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1102    1.4381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5900    2.0194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8737    1.5980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3939    1.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1021   -1.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5785   -1.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1839   -1.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7075   -2.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4227   -0.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8646   -1.4725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  1  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  9 12  1  0
  4 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
  2 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 17 22  2  0
M  END
>  <MOL_ID>
molbank-2023-M1670-s002

>  <DOI>
10.3390/M1670

$$$$

File : molbank-2023-M1670-s002-mod.mol

 22 23  0  0  0  0  0  0  0  0999 V2000
    3.5439    3.5935    0.5935 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5072    4.5765    0.3477 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9708    5.5520   -0.4158 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6712    5.2164   -0.6771 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4245    3.9371    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1532    3.1746    0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1735    1.7807    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0126    1.0758    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2216    1.7505    0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2472    3.1348    0.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0668    3.8491    0.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7104    0.8577    0.0190 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7073    5.9880   -1.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5747    5.5742   -1.6306 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0806    7.1533   -2.0432 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0779    7.8605   -2.8197 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7757    4.5535    0.8024 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2518    3.4015    1.6494 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7175    3.6199    2.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8333    4.8554    2.9251 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2369    2.3938    2.7834 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5312    5.4566    0.5311 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  1  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  9 12  1  0
  4 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
  2 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 17 22  2  0
M  END
>  <MOL_ID>
molbank-2023-M1670-s002-mod

>  <DOI>
10.3390/M1670

$$$$

File : molbank-2023-M1669-s002.mol

 56 62  0  0  0  0  0  0  0  0999 V2000
   -1.7834    1.1265   -2.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9684    1.4321   -2.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2589    1.1401   -1.8300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6537    0.6851   -1.1495 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6215    0.6431   -1.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3133   -1.0393    1.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7654   -0.6508    0.6154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1288   -0.2447    0.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2953   -0.3786    0.5102 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3728   -0.8680    1.3272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2908    0.2387   -0.7877 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7667   -0.9186    2.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9516   -1.2242    2.5044 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2320   -0.9499    1.8598 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6799   -0.4611    1.1346 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5720   -0.4335    1.3058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6859   -1.1406    1.9609 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3722    1.2617   -1.3937 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8016    0.8925   -0.6582 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1019    0.4349   -0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2458    0.5882   -0.5191 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3560    1.0760   -1.3252 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7019    1.3469   -1.9481 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2842   -0.0130    0.7618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9197   -0.1137   -0.5845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4120    0.7523   -1.9392 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3326    0.8033   -2.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0468    0.3958   -1.7304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8403   -0.0627   -0.8969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3007   -1.9270    3.3983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9033   -1.8530    2.8797 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1812   -2.3537    3.6669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5188   -2.6410    4.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5785   -2.4277    4.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    2.1236   -3.3726 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9153    2.0695   -2.8854 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1719    2.5711   -3.6793 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4936    2.8489   -4.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5586    2.6252   -4.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9116    0.3460    0.5470 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4144   -0.5205    1.9053 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3369   -0.5682    2.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0468   -0.1588    1.6870 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8341    0.2983    0.8542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9631   -1.6396    2.7454 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018   -0.0634    1.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9804    1.8458   -2.7321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2056    0.2938   -1.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4517   -0.0524    0.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3878    0.2742   -0.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0676    0.1603   -0.1097 Sn  0  0  0  0  0  0  0  0  0  0  0  0
    0.2413   -0.0715    0.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0805    0.5878    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0884    3.1135    0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0805   -3.1135    0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0407   -0.1112    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  1  5  1  0
  5 11  2  0
  3 23  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  6 10  2  0
 10 17  1  0
  8 11  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 12 16  1  0
 16 24  1  0
 14 17  2  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 18 22  1  0
 22 23  2  0
 20 24  2  0
 25 48  1  0
 48 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 25 29  2  0
 30 45  1  0
 45 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 30 34  2  0
 35 47  1  0
 47 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 35 39  2  0
 40 46  1  0
 46 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 40 44  2  0
 17 45  1  0
 24 46  1  0
 23 47  1  0
 11 48  1  0
  9 49  1  0
 21 50  1  0
  4 51  1  0
 15 52  1  0
 53 54  1  0
 55 56  1  0
M  END
>  <MOL_ID>
molbank-2023-M1669-s002

>  <DOI>
10.3390/M1669

$$$$

File : molbank-2023-M1669-s002-mod.mol

 56 62  0  0  0  0  0  0  0  0999 V2000
    1.2961   -0.1641    0.7904 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9975    1.0082    0.7092 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2112    1.9020   -0.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0384    1.4870    0.0075 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0965    0.0842    0.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1878   -0.9288   -3.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2065   -1.5465   -2.3461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8647   -0.6658   -1.3267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8329    0.3082   -1.3113 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5013    0.2826   -2.5080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7100   -0.8805   -0.4504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3872    4.6829   -3.8178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1525    3.5441   -3.7159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2949    2.6167   -3.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3962    3.4686   -2.3893 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1515    4.3919   -3.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3971    1.2573   -3.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4847    3.9790   -3.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4475    4.5304   -3.7621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6633    4.6373   -2.9247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2393    4.3284   -1.6653 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0029    3.7555   -1.7329 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7364    2.9545   -0.7505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9775    5.0436   -3.4341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2712   -3.0624    0.6391 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7614   -2.8306   -0.5511 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0881   -4.0780   -0.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2492   -4.8881    0.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9539   -4.3767    0.9299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5314   -0.0153   -3.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4598    0.9388   -5.3104 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3984    0.4743   -6.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4600   -0.2572   -5.6087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5322   -0.5090   -4.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6936    4.4683   -1.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9121    2.5510    0.2781 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1736    2.8407    0.5224 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7640    3.9646   -0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0142    4.7974   -0.8467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8414    6.9820   -4.5274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1798    6.7019   -4.7621 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2599    7.7912   -5.4983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1313    8.5338   -5.7941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8982    8.1261   -5.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4879    0.7159   -4.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0205    6.2797   -4.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1593    3.3211   -0.5011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3801   -2.3020   -0.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1656    1.1430   -0.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9543    4.6178   -0.4199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8099    2.1878    1.7928 Sn  0  0  0  0  0  0  0  0  0  0  0  0
   -4.1313    4.0957   -1.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0613   14.1327    6.7928 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7640   13.5338    6.8020 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0613   19.1327   11.8112 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3587   19.7316   11.8020 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  1  5  1  0
  5 11  2  0
  3 23  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  6 10  2  0
 10 17  1  0
  8 11  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 12 16  1  0
 16 24  1  0
 14 17  2  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 18 22  1  0
 22 23  2  0
 20 24  2  0
 25 48  1  0
 48 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 25 29  2  0
 30 45  1  0
 45 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 30 34  2  0
 35 47  1  0
 47 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 35 39  2  0
 40 46  1  0
 46 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 40 44  2  0
 17 45  1  0
 24 46  1  0
 23 47  1  0
 11 48  1  0
  9 49  1  0
 21 50  1  0
  4 51  1  0
 15 52  1  0
 53 54  1  0
 55 56  1  0
M  END
>  <MOL_ID>
molbank-2023-M1669-s002-mod

>  <DOI>
10.3390/M1669

$$$$

File : molbank-2023-M1668-s007.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 0.085113 0.618750 0.000000 0
M  V30 2 C 0.085113 -0.206250 0.000000 0
M  V30 3 N 0.799584 -0.618750 0.000000 0
M  V30 4 C 1.514054 -0.206250 0.000000 0
M  V30 5 C 1.514054 0.618750 0.000000 0
M  V30 6 C 0.799584 1.031250 0.000000 0
M  V30 7 O 0.799584 1.856250 0.000000 0
M  V30 8 O 2.228525 1.031250 0.000000 0
M  V30 9 C 2.228525 -0.618750 0.000000 0
M  V30 10 C -0.629358 1.031250 0.000000 0
M  V30 11 C -1.515705 0.511328 0.000000 0
M  V30 12 O -0.629358 1.856250 0.000000 0
M  V30 13 C -2.235801 0.913926 0.000000 0
M  V30 14 C -2.944510 0.511328 0.000000 0
M  V30 15 C -2.944510 -0.313593 0.000000 0
M  V30 16 C -2.235801 -0.716191 0.000000 0
M  V30 17 C -1.515705 -0.313593 0.000000 0
M  V30 18 Cl -3.657468 -0.728547 0.000000 0
M  V30 19 C 2.228525 -1.443750 0.000000 0
M  V30 20 C 2.942997 -1.856250 0.000000 0
M  V30 21 C 3.657468 -1.443750 0.000000 0
M  V30 22 C 3.657468 -0.618750 0.000000 0
M  V30 23 C 2.942997 -0.206250 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 3 4
M  V30 4 2 4 5
M  V30 5 1 5 6
M  V30 6 1 6 1
M  V30 7 2 6 7
M  V30 8 1 5 8
M  V30 9 1 4 9
M  V30 10 1 1 10
M  V30 11 1 10 11
M  V30 12 2 10 12
M  V30 13 2 11 13
M  V30 14 1 13 14
M  V30 15 2 14 15
M  V30 16 1 15 16
M  V30 17 2 16 17
M  V30 18 1 17 11
M  V30 19 1 15 18
M  V30 20 2 9 19
M  V30 21 1 19 20
M  V30 22 2 20 21
M  V30 23 1 21 22
M  V30 24 2 22 23
M  V30 25 1 23 9
M  V30 END BOND
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2023-M1668-s007

>  <DOI>
10.3390/M1668

$$$$

File : molbank-2023-M1668-s007-mod.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C  -1.230855 3.072454 -0.153862 0
M  V30 2 C  -1.040782 1.713847 0.010561 0
M  V30 3 N  0.171742 1.165495 -0.161520 0
M  V30 4 C  1.264919 1.907710 -0.514207 0
M  V30 5 C  1.174190 3.266819 -0.705977 0
M  V30 6 C  -0.079252 3.904703 -0.533235 0
M  V30 7 O  -0.199537 5.109550 -0.694179 0
M  V30 8 O  2.272347 3.988343 -1.056989 0
M  V30 9 C  2.568809 1.236548 -0.693232 0
M  V30 10 C  -2.559537 3.673459 0.040932 0
M  V30 11 C  -2.787347 4.617634 1.154728 0
M  V30 12 O  -3.470552 3.393202 -0.714790 0
M  V30 13 C  -4.030281 5.236366 1.306325 0
M  V30 14 C  -4.236810 6.115957 2.347778 0
M  V30 15 C  -3.214743 6.386134 3.243030 0
M  V30 16 C  -1.979859 5.775243 3.098229 0
M  V30 17 C  -1.762386 4.890441 2.063424 0
M  V30 18 Cl -3.482715 7.494381 4.552104 0
M  V30 19 C  3.354332 1.517635 -1.812790 0
M  V30 20 C  4.570997 0.887722 -1.973496 0
M  V30 21 C  5.013602 -0.020504 -1.028105 0
M  V30 22 C  4.240182 -0.303701 0.083722 0
M  V30 23 C  3.023714 0.322642 0.259293 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 6 1 6 1
M  V30 10 1 1 10
M  V30 2 1 2 3
M  V30 3 1 3 4
M  V30 4 2 4 5
M  V30 9 1 4 9
M  V30 5 1 5 6
M  V30 8 1 5 8
M  V30 7 2 6 7
M  V30 20 2 9 19
M  V30 25 1 23 9
M  V30 11 1 10 11
M  V30 12 2 10 12
M  V30 13 2 11 13
M  V30 18 1 17 11
M  V30 14 1 13 14
M  V30 15 2 14 15
M  V30 16 1 15 16
M  V30 19 1 15 18
M  V30 17 2 16 17
M  V30 21 1 19 20
M  V30 22 2 20 21
M  V30 23 1 21 22
M  V30 24 2 22 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2023-M1668-s007-mod

>  <DOI>
10.3390/M1668

$$$$

File : molbank-2023-M1668-s006.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 0.146730 0.496004 0.000000 0
M  V30 2 C 0.146730 -0.328996 0.000000 0
M  V30 3 N 0.861201 -0.741496 0.000000 0
M  V30 4 C 1.575671 -0.328996 0.000000 0
M  V30 5 C 1.575671 0.496004 0.000000 0
M  V30 6 C 0.861201 0.908504 0.000000 0
M  V30 7 O 0.861201 1.733504 0.000000 0
M  V30 8 O 2.290143 0.908504 0.000000 0
M  V30 9 C 2.290143 -0.741496 0.000000 0
M  V30 10 C -0.567741 0.908504 0.000000 0
M  V30 11 C -1.454087 0.388582 0.000000 0
M  V30 12 O -0.567741 1.733504 0.000000 0
M  V30 13 C -2.174184 0.791180 0.000000 0
M  V30 14 C -2.882893 0.388582 0.000000 0
M  V30 15 C -2.882893 -0.436339 0.000000 0
M  V30 16 C -2.174184 -0.838937 0.000000 0
M  V30 17 C -1.454087 -0.436339 0.000000 0
M  V30 18 O 2.376379 -1.561977 0.000000 0
M  V30 19 C 3.183350 -1.733504 0.000000 0
M  V30 20 C 3.595850 -1.019033 0.000000 0
M  V30 21 C 3.043818 -0.405938 0.000000 0
M  V30 22 Cl -3.595850 -0.851293 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 3 4
M  V30 4 2 4 5
M  V30 5 1 5 6
M  V30 6 1 6 1
M  V30 7 2 6 7
M  V30 8 1 5 8
M  V30 9 1 4 9
M  V30 10 1 1 10
M  V30 11 1 10 11
M  V30 12 2 10 12
M  V30 13 2 11 13
M  V30 14 1 13 14
M  V30 15 2 14 15
M  V30 16 1 15 16
M  V30 17 2 16 17
M  V30 18 1 17 11
M  V30 19 1 9 18
M  V30 20 1 18 19
M  V30 21 2 19 20
M  V30 22 1 20 21
M  V30 23 2 21 9
M  V30 24 1 15 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2023-M1668-s006

>  <DOI>
10.3390/M1668

$$$$

File : molbank-2023-M1668-s006-mod.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C  1.211174 2.022814 0.073059 0
M  V30 2 C  2.446731 1.420586 0.205995 0
M  V30 3 N  3.567196 2.158161 0.264590 0
M  V30 4 C  3.543988 3.526628 0.197039 0
M  V30 5 C  2.354830 4.216201 0.064723 0
M  V30 6 C  1.144462 3.490437 -0.009076 0
M  V30 7 O  0.073068 4.065287 -0.132098 0
M  V30 8 O  2.349231 5.575028 -0.000856 0
M  V30 9 C  4.805896 4.273073 0.267070 0
M  V30 10 C  -0.014421 1.212272 0.008707 0
M  V30 11 C  -1.007876 1.286965 1.100267 0
M  V30 12 O  -0.212716 0.484176 -0.945418 0
M  V30 13 C  -2.131687 0.457875 1.083473 0
M  V30 14 C  -3.054746 0.531907 2.104976 0
M  V30 15 C  -2.869032 1.425961 3.146728 0
M  V30 16 C  -1.756385 2.250939 3.169016 0
M  V30 17 C  -0.823781 2.182852 2.155785 0
M  V30 18 O  4.937011 5.613928 0.214255 0
M  V30 19 C  6.235520 5.938617 0.307896 0
M  V30 20 C  6.959017 4.805073 0.422645 0
M  V30 21 C  6.051306 3.731548 0.402989 0
M  V30 22 Cl -4.035136 1.512479 4.429854 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 6 1 6 1
M  V30 10 1 1 10
M  V30 2 1 2 3
M  V30 3 1 3 4
M  V30 4 2 4 5
M  V30 9 1 4 9
M  V30 5 1 5 6
M  V30 8 1 5 8
M  V30 7 2 6 7
M  V30 19 1 9 18
M  V30 23 2 21 9
M  V30 11 1 10 11
M  V30 12 2 10 12
M  V30 13 2 11 13
M  V30 18 1 17 11
M  V30 14 1 13 14
M  V30 15 2 14 15
M  V30 16 1 15 16
M  V30 24 1 15 22
M  V30 17 2 16 17
M  V30 20 1 18 19
M  V30 21 2 19 20
M  V30 22 1 20 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2023-M1668-s006-mod

>  <DOI>
10.3390/M1668

$$$$

File : molbank-2023-M1668-s005.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C -0.209749 0.496004 0.000000 0
M  V30 2 C -0.209749 -0.328996 0.000000 0
M  V30 3 N 0.504722 -0.741496 0.000000 0
M  V30 4 C 1.219192 -0.328996 0.000000 0
M  V30 5 C 1.219192 0.496004 0.000000 0
M  V30 6 C 0.504722 0.908504 0.000000 0
M  V30 7 O 0.504722 1.733504 0.000000 0
M  V30 8 O 1.933664 0.908504 0.000000 0
M  V30 9 C 1.933664 -0.741496 0.000000 0
M  V30 10 C -0.924220 0.908504 0.000000 0
M  V30 11 C -1.810566 0.388582 0.000000 0
M  V30 12 O -0.924220 1.733504 0.000000 0
M  V30 13 C -2.530663 0.791180 0.000000 0
M  V30 14 C -3.239371 0.388582 0.000000 0
M  V30 15 C -3.239371 -0.436339 0.000000 0
M  V30 16 C -2.530663 -0.838937 0.000000 0
M  V30 17 C -1.810566 -0.436339 0.000000 0
M  V30 18 O 2.019900 -1.561977 0.000000 0
M  V30 19 C 2.826871 -1.733504 0.000000 0
M  V30 20 C 3.239371 -1.019033 0.000000 0
M  V30 21 C 2.687339 -0.405938 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 3 4
M  V30 4 2 4 5
M  V30 5 1 5 6
M  V30 6 1 6 1
M  V30 7 2 6 7
M  V30 8 1 5 8
M  V30 9 1 4 9
M  V30 10 1 1 10
M  V30 11 1 10 11
M  V30 12 2 10 12
M  V30 13 2 11 13
M  V30 14 1 13 14
M  V30 15 2 14 15
M  V30 16 1 15 16
M  V30 17 2 16 17
M  V30 18 1 17 11
M  V30 19 1 9 18
M  V30 20 1 18 19
M  V30 21 2 19 20
M  V30 22 1 20 21
M  V30 23 2 21 9
M  V30 END BOND
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2023-M1668-s005

>  <DOI>
10.3390/M1668

$$$$

File : molbank-2023-M1668-s005-mod.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C  3.686559 1.912241 -0.080453 0
M  V30 2 C  4.937898 1.335844 -0.176311 0
M  V30 3 N  6.041896 2.097703 -0.235434 0
M  V30 4 C  5.986028 3.466570 -0.204699 0
M  V30 5 C  4.779295 4.131293 -0.109640 0
M  V30 6 C  3.583907 3.379825 -0.050314 0
M  V30 7 O  2.496878 3.932652 0.028411 0
M  V30 8 O  4.741371 5.490858 -0.079831 0
M  V30 9 C  7.231441 4.240308 -0.273581 0
M  V30 10 C  2.479072 1.075237 -0.015813 0
M  V30 11 C  1.659928 1.053156 1.214766 0
M  V30 12 O  2.154289 0.401105 -0.974804 0
M  V30 13 C  0.464623 0.332303 1.248659 0
M  V30 14 C  -0.297659 0.320585 2.398225 0
M  V30 15 C  0.125094 1.012535 3.519534 0
M  V30 16 C  1.308656 1.728964 3.492767 0
M  V30 17 C  2.077945 1.753436 2.348080 0
M  V30 18 O  7.330808 5.584776 -0.253342 0
M  V30 19 C  8.622966 5.937247 -0.333358 0
M  V30 20 C  9.374186 4.818368 -0.406398 0
M  V30 21 C  8.491886 3.724546 -0.363363 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 6 1 6 1
M  V30 10 1 1 10
M  V30 2 1 2 3
M  V30 3 1 3 4
M  V30 4 2 4 5
M  V30 9 1 4 9
M  V30 5 1 5 6
M  V30 8 1 5 8
M  V30 7 2 6 7
M  V30 19 1 9 18
M  V30 23 2 21 9
M  V30 11 1 10 11
M  V30 12 2 10 12
M  V30 13 2 11 13
M  V30 18 1 17 11
M  V30 14 1 13 14
M  V30 15 2 14 15
M  V30 16 1 15 16
M  V30 17 2 16 17
M  V30 20 1 18 19
M  V30 21 2 19 20
M  V30 22 1 20 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2023-M1668-s005-mod

>  <DOI>
10.3390/M1668

$$$$

File : molbank-2023-M1668-s004.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 33 1 0 0
M  V30 BEGIN ATOM
M  V30 1 C -0.268402 -0.201954 0.000000 0
M  V30 2 C -0.268402 -1.026954 0.000000 0
M  V30 3 N 0.446069 -1.439454 0.000000 0
M  V30 4 C 1.160540 -1.026954 0.000000 0
M  V30 5 C 1.160540 -0.201954 0.000000 0
M  V30 6 C 0.446069 0.210546 0.000000 0
M  V30 7 O 0.446069 1.035546 0.000000 0
M  V30 8 C 1.875011 -1.439454 0.000000 0
M  V30 9 C -0.982873 0.210546 0.000000 0
M  V30 10 C -1.869219 -0.309376 0.000000 0
M  V30 11 O -0.982873 1.035546 0.000000 0
M  V30 12 C -2.589316 0.093222 0.000000 0
M  V30 13 C -3.298024 -0.309376 0.000000 0
M  V30 14 C -3.298024 -1.134297 0.000000 0
M  V30 15 C -2.589316 -1.536895 0.000000 0
M  V30 16 C -1.869219 -1.134297 0.000000 0
M  V30 17 Cl -4.010982 -1.549251 0.000000 0
M  V30 18 C 1.875011 -2.264454 0.000000 0
M  V30 19 C 2.589482 -2.676954 0.000000 0
M  V30 20 C 3.303953 -2.264454 0.000000 0
M  V30 21 C 3.303953 -1.439454 0.000000 0
M  V30 22 C 2.589482 -1.026954 0.000000 0
M  V30 23 O 1.875011 0.210546 0.000000 0
M  V30 24 C 2.587001 1.443750 0.000000 0
M  V30 25 C 3.298992 1.032682 0.000000 0
M  V30 26 C 4.010982 1.443750 0.000000 0
M  V30 27 C 4.010982 2.265886 0.000000 0
M  V30 28 C 3.298992 2.676954 0.000000 0
M  V30 29 C 2.587001 2.265887 0.000000 0
M  V30 30 C 1.875011 1.032682 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 28 29
M  V30 2 1 27 28
M  V30 3 2 26 27
M  V30 4 1 25 26
M  V30 5 2 24 25
M  V30 6 1 24 29
M  V30 7 1 24 30
M  V30 8 1 23 30
M  V30 9 1 5 23
M  V30 10 2 1 2
M  V30 11 1 2 3
M  V30 12 1 3 4
M  V30 13 2 4 5
M  V30 14 1 5 6
M  V30 15 1 6 1
M  V30 16 2 6 7
M  V30 17 1 4 8
M  V30 18 1 1 9
M  V30 19 1 9 10
M  V30 20 2 9 11
M  V30 21 2 10 12
M  V30 22 1 12 13
M  V30 23 2 13 14
M  V30 24 1 14 15
M  V30 25 2 15 16
M  V30 26 1 16 10
M  V30 27 1 14 17
M  V30 28 2 8 18
M  V30 29 1 18 19
M  V30 30 2 19 20
M  V30 31 1 20 21
M  V30 32 2 21 22
M  V30 33 1 22 8
M  V30 END BOND
M  V30 BEGIN SGROUP
M  V30 1 SUP 1 ATOMS=(8 23 24 25 26 27 28 29 30) XBONDS=(1 9) LABEL=OBn -
M  V30 CSTATE=(4 9 -0.714471 -0.412500 0)
M  V30 END SGROUP
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2023-M1668-s004

>  <DOI>
10.3390/M1668

$$$$

File : molbank-2023-M1668-s004-mod.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 33 1 0 0
M  V30 BEGIN ATOM
M  V30 1 C -0.268402 -0.201954 0.000000 0
M  V30 2 C -0.268402 -1.026954 0.000000 0
M  V30 3 N 0.446069 -1.439454 0.000000 0
M  V30 4 C 1.160540 -1.026954 0.000000 0
M  V30 5 C 1.160540 -0.201954 0.000000 0
M  V30 6 C 0.446069 0.210546 0.000000 0
M  V30 7 O 0.446069 1.035546 0.000000 0
M  V30 8 C 1.875011 -1.439454 0.000000 0
M  V30 9 C -0.982873 0.210546 0.000000 0
M  V30 10 C -1.869219 -0.309376 0.000000 0
M  V30 11 O -0.982873 1.035546 0.000000 0
M  V30 12 C -2.589316 0.093222 0.000000 0
M  V30 13 C -3.298024 -0.309376 0.000000 0
M  V30 14 C -3.298024 -1.134297 0.000000 0
M  V30 15 C -2.589316 -1.536895 0.000000 0
M  V30 16 C -1.869219 -1.134297 0.000000 0
M  V30 17 Cl -4.010982 -1.549251 0.000000 0
M  V30 18 C 1.875011 -2.264454 0.000000 0
M  V30 19 C 2.589482 -2.676954 0.000000 0
M  V30 20 C 3.303953 -2.264454 0.000000 0
M  V30 21 C 3.303953 -1.439454 0.000000 0
M  V30 22 C 2.589482 -1.026954 0.000000 0
M  V30 23 O 1.875011 0.210546 0.000000 0
M  V30 24 C 2.587001 1.443750 0.000000 0
M  V30 25 C 3.298992 1.032682 0.000000 0
M  V30 26 C 4.010982 1.443750 0.000000 0
M  V30 27 C 4.010982 2.265886 0.000000 0
M  V30 28 C 3.298992 2.676954 0.000000 0
M  V30 29 C 2.587001 2.265887 0.000000 0
M  V30 30 C 1.875011 1.032682 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 28 29
M  V30 2 1 27 28
M  V30 3 2 26 27
M  V30 4 1 25 26
M  V30 5 2 24 25
M  V30 6 1 24 29
M  V30 7 1 24 30
M  V30 8 1 23 30
M  V30 9 1 5 23
M  V30 10 2 1 2
M  V30 11 1 2 3
M  V30 12 1 3 4
M  V30 13 2 4 5
M  V30 14 1 5 6
M  V30 15 1 6 1
M  V30 16 2 6 7
M  V30 17 1 4 8
M  V30 18 1 1 9
M  V30 19 1 9 10
M  V30 20 2 9 11
M  V30 21 2 10 12
M  V30 22 1 12 13
M  V30 23 2 13 14
M  V30 24 1 14 15
M  V30 25 2 15 16
M  V30 26 1 16 10
M  V30 27 1 14 17
M  V30 28 2 8 18
M  V30 29 1 18 19
M  V30 30 2 19 20
M  V30 31 1 20 21
M  V30 32 2 21 22
M  V30 33 1 22 8
M  V30 END BOND
M  V30 BEGIN SGROUP
M  V30 1 SUP 1 ATOMS=(8 23 24 25 26 27 28 29 30) XBONDS=(1 9) LABEL=OBn -
M  V30 CSTATE=(4 9 -0.714471 -0.412500 0)
M  V30 END SGROUP
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2023-M1668-s004-mod

>  <DOI>
10.3390/M1668

$$$$

File : molbank-2023-M1668-s003.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 32 1 0 0
M  V30 BEGIN ATOM
M  V30 1 C -0.268402 -0.324700 0.000000 0
M  V30 2 C -0.268402 -1.149700 0.000000 0
M  V30 3 N 0.446069 -1.562200 0.000000 0
M  V30 4 C 1.160540 -1.149700 0.000000 0
M  V30 5 C 1.160540 -0.324700 0.000000 0
M  V30 6 C 0.446069 0.087800 0.000000 0
M  V30 7 O 0.446069 0.912800 0.000000 0
M  V30 8 C 1.875011 -1.562200 0.000000 0
M  V30 9 C -0.982873 0.087800 0.000000 0
M  V30 10 C -1.869219 -0.432122 0.000000 0
M  V30 11 O -0.982873 0.912800 0.000000 0
M  V30 12 O 1.961247 -2.382680 0.000000 0
M  V30 13 C 2.768219 -2.554207 0.000000 0
M  V30 14 C 3.180719 -1.839736 0.000000 0
M  V30 15 C 2.628686 -1.226642 0.000000 0
M  V30 16 C -2.589316 -0.029524 0.000000 0
M  V30 17 C -3.298024 -0.432122 0.000000 0
M  V30 18 C -3.298024 -1.257043 0.000000 0
M  V30 19 C -2.589316 -1.659641 0.000000 0
M  V30 20 C -1.869219 -1.257043 0.000000 0
M  V30 21 Cl -4.010982 -1.671997 0.000000 0
M  V30 22 O 1.875011 0.087800 0.000000 0
M  V30 23 C 2.587001 1.321004 0.000000 0
M  V30 24 C 3.298992 0.909936 0.000000 0
M  V30 25 C 4.010982 1.321004 0.000000 0
M  V30 26 C 4.010982 2.143139 0.000000 0
M  V30 27 C 3.298992 2.554207 0.000000 0
M  V30 28 C 2.587001 2.143140 0.000000 0
M  V30 29 C 1.875011 0.909936 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 27 28
M  V30 2 1 26 27
M  V30 3 2 25 26
M  V30 4 1 24 25
M  V30 5 2 23 24
M  V30 6 1 23 28
M  V30 7 1 23 29
M  V30 8 1 22 29
M  V30 9 1 5 22
M  V30 10 2 1 2
M  V30 11 1 2 3
M  V30 12 1 3 4
M  V30 13 2 4 5
M  V30 14 1 5 6
M  V30 15 1 6 1
M  V30 16 2 6 7
M  V30 17 1 4 8
M  V30 18 1 1 9
M  V30 19 1 9 10
M  V30 20 2 9 11
M  V30 21 1 8 12
M  V30 22 1 12 13
M  V30 23 2 13 14
M  V30 24 1 14 15
M  V30 25 2 15 8
M  V30 26 2 10 16
M  V30 27 1 16 17
M  V30 28 2 17 18
M  V30 29 1 18 19
M  V30 30 2 19 20
M  V30 31 1 20 10
M  V30 32 1 18 21
M  V30 END BOND
M  V30 BEGIN SGROUP
M  V30 1 SUP 1 ATOMS=(8 22 23 24 25 26 27 28 29) XBONDS=(1 9) LABEL=OBn -
M  V30 CSTATE=(4 9 -0.714471 -0.412500 0)
M  V30 END SGROUP
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2023-M1668-s003

>  <DOI>
10.3390/M1668

$$$$

File : molbank-2023-M1668-s003-mod.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 32 1 0 0
M  V30 BEGIN ATOM
M  V30 1 C -0.268402 -0.324700 0.000000 0
M  V30 2 C -0.268402 -1.149700 0.000000 0
M  V30 3 N 0.446069 -1.562200 0.000000 0
M  V30 4 C 1.160540 -1.149700 0.000000 0
M  V30 5 C 1.160540 -0.324700 0.000000 0
M  V30 6 C 0.446069 0.087800 0.000000 0
M  V30 7 O 0.446069 0.912800 0.000000 0
M  V30 8 C 1.875011 -1.562200 0.000000 0
M  V30 9 C -0.982873 0.087800 0.000000 0
M  V30 10 C -1.869219 -0.432122 0.000000 0
M  V30 11 O -0.982873 0.912800 0.000000 0
M  V30 12 O 1.961247 -2.382680 0.000000 0
M  V30 13 C 2.768219 -2.554207 0.000000 0
M  V30 14 C 3.180719 -1.839736 0.000000 0
M  V30 15 C 2.628686 -1.226642 0.000000 0
M  V30 16 C -2.589316 -0.029524 0.000000 0
M  V30 17 C -3.298024 -0.432122 0.000000 0
M  V30 18 C -3.298024 -1.257043 0.000000 0
M  V30 19 C -2.589316 -1.659641 0.000000 0
M  V30 20 C -1.869219 -1.257043 0.000000 0
M  V30 21 Cl -4.010982 -1.671997 0.000000 0
M  V30 22 O 1.875011 0.087800 0.000000 0
M  V30 23 C 2.587001 1.321004 0.000000 0
M  V30 24 C 3.298992 0.909936 0.000000 0
M  V30 25 C 4.010982 1.321004 0.000000 0
M  V30 26 C 4.010982 2.143139 0.000000 0
M  V30 27 C 3.298992 2.554207 0.000000 0
M  V30 28 C 2.587001 2.143140 0.000000 0
M  V30 29 C 1.875011 0.909936 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 27 28
M  V30 2 1 26 27
M  V30 3 2 25 26
M  V30 4 1 24 25
M  V30 5 2 23 24
M  V30 6 1 23 28
M  V30 7 1 23 29
M  V30 8 1 22 29
M  V30 9 1 5 22
M  V30 10 2 1 2
M  V30 11 1 2 3
M  V30 12 1 3 4
M  V30 13 2 4 5
M  V30 14 1 5 6
M  V30 15 1 6 1
M  V30 16 2 6 7
M  V30 17 1 4 8
M  V30 18 1 1 9
M  V30 19 1 9 10
M  V30 20 2 9 11
M  V30 21 1 8 12
M  V30 22 1 12 13
M  V30 23 2 13 14
M  V30 24 1 14 15
M  V30 25 2 15 8
M  V30 26 2 10 16
M  V30 27 1 16 17
M  V30 28 2 17 18
M  V30 29 1 18 19
M  V30 30 2 19 20
M  V30 31 1 20 10
M  V30 32 1 18 21
M  V30 END BOND
M  V30 BEGIN SGROUP
M  V30 1 SUP 1 ATOMS=(8 22 23 24 25 26 27 28 29) XBONDS=(1 9) LABEL=OBn -
M  V30 CSTATE=(4 9 -0.714471 -0.412500 0)
M  V30 END SGROUP
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2023-M1668-s003-mod

>  <DOI>
10.3390/M1668

$$$$

File : molbank-2023-M1668-s002.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 31 1 0 0
M  V30 BEGIN ATOM
M  V30 1 C -0.624881 -0.324700 0.000000 0
M  V30 2 C -0.624881 -1.149700 0.000000 0
M  V30 3 N 0.089590 -1.562200 0.000000 0
M  V30 4 C 0.804061 -1.149700 0.000000 0
M  V30 5 C 0.804061 -0.324700 0.000000 0
M  V30 6 C 0.089590 0.087800 0.000000 0
M  V30 7 O 0.089590 0.912800 0.000000 0
M  V30 8 C 1.518532 -1.562200 0.000000 0
M  V30 9 C -1.339352 0.087800 0.000000 0
M  V30 10 C -2.225698 -0.432122 0.000000 0
M  V30 11 O -1.339352 0.912800 0.000000 0
M  V30 12 O 1.604768 -2.382680 0.000000 0
M  V30 13 C 2.411740 -2.554207 0.000000 0
M  V30 14 C 2.824240 -1.839736 0.000000 0
M  V30 15 C 2.272207 -1.226642 0.000000 0
M  V30 16 C -2.945795 -0.029524 0.000000 0
M  V30 17 C -3.654503 -0.432122 0.000000 0
M  V30 18 C -3.654503 -1.257043 0.000000 0
M  V30 19 C -2.945795 -1.659641 0.000000 0
M  V30 20 C -2.225698 -1.257043 0.000000 0
M  V30 21 O 1.518532 0.087800 0.000000 0
M  V30 22 C 2.230522 1.321004 0.000000 0
M  V30 23 C 2.942513 0.909936 0.000000 0
M  V30 24 C 3.654503 1.321004 0.000000 0
M  V30 25 C 3.654503 2.143139 0.000000 0
M  V30 26 C 2.942513 2.554207 0.000000 0
M  V30 27 C 2.230522 2.143140 0.000000 0
M  V30 28 C 1.518532 0.909936 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 26 27
M  V30 2 1 25 26
M  V30 3 2 24 25
M  V30 4 1 23 24
M  V30 5 2 22 23
M  V30 6 1 22 27
M  V30 7 1 22 28
M  V30 8 1 21 28
M  V30 9 1 5 21
M  V30 10 2 1 2
M  V30 11 1 2 3
M  V30 12 1 3 4
M  V30 13 2 4 5
M  V30 14 1 5 6
M  V30 15 1 6 1
M  V30 16 2 6 7
M  V30 17 1 4 8
M  V30 18 1 1 9
M  V30 19 1 9 10
M  V30 20 2 9 11
M  V30 21 1 8 12
M  V30 22 1 12 13
M  V30 23 2 13 14
M  V30 24 1 14 15
M  V30 25 2 15 8
M  V30 26 2 10 16
M  V30 27 1 16 17
M  V30 28 2 17 18
M  V30 29 1 18 19
M  V30 30 2 19 20
M  V30 31 1 20 10
M  V30 END BOND
M  V30 BEGIN SGROUP
M  V30 1 SUP 1 ATOMS=(8 21 22 23 24 25 26 27 28) XBONDS=(1 9) LABEL=OBn -
M  V30 CSTATE=(4 9 -0.714471 -0.412500 0)
M  V30 END SGROUP
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2023-M1668-s002

>  <DOI>
10.3390/M1668

$$$$

File : molbank-2023-M1668-s002-mod.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 31 1 0 0
M  V30 BEGIN ATOM
M  V30 1 C -0.624881 -0.324700 0.000000 0
M  V30 2 C -0.624881 -1.149700 0.000000 0
M  V30 3 N 0.089590 -1.562200 0.000000 0
M  V30 4 C 0.804061 -1.149700 0.000000 0
M  V30 5 C 0.804061 -0.324700 0.000000 0
M  V30 6 C 0.089590 0.087800 0.000000 0
M  V30 7 O 0.089590 0.912800 0.000000 0
M  V30 8 C 1.518532 -1.562200 0.000000 0
M  V30 9 C -1.339352 0.087800 0.000000 0
M  V30 10 C -2.225698 -0.432122 0.000000 0
M  V30 11 O -1.339352 0.912800 0.000000 0
M  V30 12 O 1.604768 -2.382680 0.000000 0
M  V30 13 C 2.411740 -2.554207 0.000000 0
M  V30 14 C 2.824240 -1.839736 0.000000 0
M  V30 15 C 2.272207 -1.226642 0.000000 0
M  V30 16 C -2.945795 -0.029524 0.000000 0
M  V30 17 C -3.654503 -0.432122 0.000000 0
M  V30 18 C -3.654503 -1.257043 0.000000 0
M  V30 19 C -2.945795 -1.659641 0.000000 0
M  V30 20 C -2.225698 -1.257043 0.000000 0
M  V30 21 O 1.518532 0.087800 0.000000 0
M  V30 22 C 2.230522 1.321004 0.000000 0
M  V30 23 C 2.942513 0.909936 0.000000 0
M  V30 24 C 3.654503 1.321004 0.000000 0
M  V30 25 C 3.654503 2.143139 0.000000 0
M  V30 26 C 2.942513 2.554207 0.000000 0
M  V30 27 C 2.230522 2.143140 0.000000 0
M  V30 28 C 1.518532 0.909936 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 26 27
M  V30 2 1 25 26
M  V30 3 2 24 25
M  V30 4 1 23 24
M  V30 5 2 22 23
M  V30 6 1 22 27
M  V30 7 1 22 28
M  V30 8 1 21 28
M  V30 9 1 5 21
M  V30 10 2 1 2
M  V30 11 1 2 3
M  V30 12 1 3 4
M  V30 13 2 4 5
M  V30 14 1 5 6
M  V30 15 1 6 1
M  V30 16 2 6 7
M  V30 17 1 4 8
M  V30 18 1 1 9
M  V30 19 1 9 10
M  V30 20 2 9 11
M  V30 21 1 8 12
M  V30 22 1 12 13
M  V30 23 2 13 14
M  V30 24 1 14 15
M  V30 25 2 15 8
M  V30 26 2 10 16
M  V30 27 1 16 17
M  V30 28 2 17 18
M  V30 29 1 18 19
M  V30 30 2 19 20
M  V30 31 1 20 10
M  V30 END BOND
M  V30 BEGIN SGROUP
M  V30 1 SUP 1 ATOMS=(8 21 22 23 24 25 26 27 28) XBONDS=(1 9) LABEL=OBn -
M  V30 CSTATE=(4 9 -0.714471 -0.412500 0)
M  V30 END SGROUP
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2023-M1668-s002-mod

>  <DOI>
10.3390/M1668

$$$$

File : molbank-2023-M1667-s002.mol

 16 16  0  0  0  0  0  0  0  0999 V2000
   32.4241   -6.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8296   -7.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2342   -6.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6388   -7.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6388   -7.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2342   -8.3230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8296   -7.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4241   -6.2620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.0186   -7.2916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.0186   -7.2916    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   33.0186   -7.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0186   -7.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0186   -7.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0186   -7.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0186   -7.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0186   -7.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  1  8  2  0
 14 15  1  0
 14 16  1  0
 11 12  1  0
 11 13  1  0
 10 11  1  0
 10 14  1  0
  9 10  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  8   9  10  11  12  13  14  15  16
M  SBL   1  1   1
M  SMT   1 ^NHPiPr2
M  END
>  <MOL_ID>
molbank-2023-M1667-s002

>  <DOI>
10.3390/M1667

$$$$

File : molbank-2023-M1667-s002-mod.mol

 16 16  0  0  0  0  0  0  0  0999 V2000
   -1.2662   -0.7638    0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0169    1.3915    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1702    2.0945    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3776    1.4190   -0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4034    0.0357   -0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2235   -0.6793   -0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3285   -0.1731    0.0243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2445   -2.1114    0.0031 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6514   -2.9542    0.0125 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5337   -3.9055   -1.5381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7857   -4.7695   -1.7026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4205   -2.9413   -2.7206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3185   -4.2333    1.2681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9810   -4.9109    0.9637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2585   -3.5853    2.6528 C   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  1  8  2  0
 14 15  1  0
 14 16  1  0
 11 12  1  0
 11 13  1  0
 10 11  1  0
 10 14  1  0
  9 10  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  8   9  10  11  12  13  14  15  16
M  SBL   1  1   1
M  SMT   1 ^NHPiPr2
M  END
>  <MOL_ID>
molbank-2023-M1667-s002-mod

>  <DOI>
10.3390/M1667

$$$$

File : molbank-2023-M1665-s002.mol

 42 48  0  0  0  0  0  0  0  0  1 V2000
   11.1350  -18.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4343  -18.6562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2497  -19.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8387  -19.9240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6544  -20.6399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9533  -20.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6163  -16.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9388  -16.2749    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.3370  -14.8278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4767  -15.0601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4852  -14.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1218  -14.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9822  -12.9707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454  -15.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7667  -12.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8346  -14.5259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6953  -13.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7307  -17.1200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6241  -12.8471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3581  -22.1760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4723  -23.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7720  -14.7838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6586  -15.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9861  -15.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3906  -17.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5254  -16.8446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5423  -17.7306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6512  -14.4799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9712  -14.3404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1044  -13.2626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2516  -13.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0999  -12.3729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4043  -12.3722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4000  -11.0489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1000  -11.0419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2483  -10.3839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6818  -19.0505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6058  -19.8322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8929  -19.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7407  -21.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0323  -20.9153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9559  -21.6973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
  9 12  1  0  0  0  0
  7 18  2  0  0  0  0
 11 19  2  0  0  0  0
  1 18  1  0  0  0  0
  6 20  1  0  0  0  0
 20 21  1  0  0  0  0
 10 22  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 24 28  1  0  0  0  0
 31 33  1  0  0  0  0
 31 32  2  0  0  0  0
 33 34  2  0  0  0  0
 32 35  1  0  0  0  0
 34 36  1  0  0  0  0
 35 36  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 38 40  2  0  0  0  0
 39 41  1  0  0  0  0
 40 42  1  0  0  0  0
 41 42  2  0  0  0  0
 27 37  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2023-M1665-s002

>  <DOI>
10.3390/M1665

$$$$

File : molbank-2023-M1665-s002-mod.mol

 42 48  0  0  0  0  0  0  0  0  1 V2000
   -1.8219   -4.0253    1.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8556   -4.6703    2.6795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5992   -3.8193    0.7992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6816   -5.0962    3.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5702   -4.2439    1.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5319   -4.8842    2.6256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0529   -2.4028    0.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7534   -1.1999    0.2524 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1401   -1.8418   -0.2952 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7256    0.0178   -0.5957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0314   -0.6161   -0.7797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3419   -2.5522   -0.4110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5326   -3.4288   -1.4709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3427   -2.3856    0.5371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7184   -4.1281   -1.5820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5285   -3.0835    0.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7152   -3.9561   -0.6391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9853   -3.6011    0.8560 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9543   -0.0539   -1.3407 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6869   -5.3054    3.2067 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9003   -5.0552    2.4946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3415    1.2598   -0.9913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9524    1.6917   -0.8054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2922    2.8356   -1.4491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0048    1.1048    0.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9487    2.8610   -1.0095 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1388    1.8055   -0.1133 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9023    3.7743   -2.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8238    3.4445   -3.3371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6156    5.0965   -2.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1858    4.5236   -4.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4492    5.6218   -3.5811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0790    4.7121   -5.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2326    5.9655   -5.6613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6184    6.8828   -4.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5033    7.0454   -5.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3366    1.5198    0.5537 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4558    2.3153    0.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4061    0.4439    1.4291 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6354    2.0312    1.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5900    0.1622    2.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7027    0.9562    1.8727 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
  9 12  1  0  0  0  0
  7 18  2  0  0  0  0
 11 19  2  0  0  0  0
  1 18  1  0  0  0  0
  6 20  1  0  0  0  0
 20 21  1  0  0  0  0
 10 22  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 24 28  1  0  0  0  0
 31 33  1  0  0  0  0
 31 32  2  0  0  0  0
 33 34  2  0  0  0  0
 32 35  1  0  0  0  0
 34 36  1  0  0  0  0
 35 36  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 38 40  2  0  0  0  0
 39 41  1  0  0  0  0
 40 42  1  0  0  0  0
 41 42  2  0  0  0  0
 27 37  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2023-M1665-s002-mod

>  <DOI>
10.3390/M1665

$$$$

File : molbank-2023-M1666-s003.mol

 28 30  0  0  0  0  0  0  0  0  1 V2000
   19.8169  -16.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9559  -15.0639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.2569  -14.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0319  -16.9276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.9219  -15.9392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651  -17.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651  -18.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5133  -16.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5133  -19.0466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3615  -17.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3615  -18.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2446  -16.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7978  -13.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1328  -12.4205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0228  -11.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0988  -13.2958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.2378  -11.9731    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7463  -10.1312    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   22.7346   -9.2413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4581   -7.9403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4465   -7.0504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1932   -7.5293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2048   -8.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9167   -6.2284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9399   -8.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6518   -5.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6634   -6.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5940  -18.9886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  3  2  1  0  0  0  0
  5  3  2  0  0  0  0
  5  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  6  2  0  0  0  0
  9  7  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 11 10  2  0  0  0  0
  1  6  1  0  0  0  0
  5 12  1  0  0  0  0
 14 13  1  0  0  0  0
 16 13  2  0  0  0  0
 15 14  1  0  0  0  0
 17 15  2  0  0  0  0
 17 16  1  0  0  0  0
  3 13  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 23 22  1  0  0  0  0
 24 22  2  0  0  0  0
 25 23  2  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 27 26  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2023-M1666-s003

>  <DOI>
10.3390/M1666

$$$$

File : molbank-2023-M1666-s003-mod.mol

 28 30  0  0  0  0  0  0  0  0  1 V2000
   -2.3828   -2.6960    0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1512   -2.2419   -0.0040 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1764   -0.8951    0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2403   -1.6339    0.0246 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4808   -0.4988    0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7762   -4.1219    0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7994   -5.1182   -0.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1257   -4.4764    0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1729   -6.4463   -0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4861   -5.8081    0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5127   -6.7912   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9876    0.9203    0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2971   -0.3901   -0.0124 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0289    0.7413   -0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0157    1.3067    0.0092 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1916    1.7510    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7877    0.8454   -0.0304 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9962    2.6433   -0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4653    2.9787   -0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2900    2.0899   -0.0485 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8991    4.3850   -0.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2616    4.7003   -0.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9510    5.4130   -0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6600    6.0204   -0.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3654    6.7281   -0.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7156    7.0320   -0.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6600   12.0320    5.0355 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  3  2  1  0  0  0  0
  5  3  2  0  0  0  0
  5  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  6  2  0  0  0  0
  9  7  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 11 10  2  0  0  0  0
  1  6  1  0  0  0  0
  5 12  1  0  0  0  0
 14 13  1  0  0  0  0
 16 13  2  0  0  0  0
 15 14  1  0  0  0  0
 17 15  2  0  0  0  0
 17 16  1  0  0  0  0
  3 13  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 23 22  1  0  0  0  0
 24 22  2  0  0  0  0
 25 23  2  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 27 26  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2023-M1666-s003-mod

>  <DOI>
10.3390/M1666

$$$$

File : molbank-2023-M1666-s002.mol

 27 30  0  0  0  0  0  0  0  0  1 V2000
   20.1217  -13.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2607  -12.6445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.5618  -12.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3368  -14.5082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.2268  -13.5198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9699  -14.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9699  -15.9622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8181  -13.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8181  -16.6273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6663  -14.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6663  -15.9622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5495  -13.6588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1027  -11.1529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4377  -10.0011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3277   -9.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4037  -10.8764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.5427   -9.5537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.0512   -7.7118    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   23.0395   -6.8218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7630   -5.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7514   -4.6308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4981   -5.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5096   -5.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2216   -3.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2447   -5.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9566   -3.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9682   -4.2877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  3  2  1  0  0  0  0
  5  3  2  0  0  0  0
  5  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  6  2  0  0  0  0
  9  7  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 11 10  2  0  0  0  0
  1  6  1  0  0  0  0
  5 12  1  0  0  0  0
 14 13  1  0  0  0  0
 16 13  2  0  0  0  0
 15 14  1  0  0  0  0
 17 15  2  0  0  0  0
 17 16  1  0  0  0  0
  3 13  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 23 22  1  0  0  0  0
 24 22  2  0  0  0  0
 25 23  2  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 27 26  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2023-M1666-s002

>  <DOI>
10.3390/M1666

$$$$

File : molbank-2023-M1666-s002-mod.mol

 27 30  0  0  0  0  0  0  0  0  1 V2000
   -2.3828   -2.6960    0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1512   -2.2419   -0.0040 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1764   -0.8951    0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2403   -1.6339    0.0246 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4808   -0.4988    0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7762   -4.1219    0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7994   -5.1182   -0.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1257   -4.4764    0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1729   -6.4463   -0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4861   -5.8081    0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5127   -6.7912   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9876    0.9203    0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2971   -0.3901   -0.0124 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0289    0.7413   -0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0157    1.3067    0.0092 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1916    1.7510    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7877    0.8454   -0.0304 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9962    2.6433   -0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4653    2.9787   -0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2900    2.0899   -0.0485 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8991    4.3850   -0.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2616    4.7003   -0.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9510    5.4130   -0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6600    6.0204   -0.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3654    6.7281   -0.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7156    7.0320   -0.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  3  2  1  0  0  0  0
  5  3  2  0  0  0  0
  5  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  6  2  0  0  0  0
  9  7  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 11 10  2  0  0  0  0
  1  6  1  0  0  0  0
  5 12  1  0  0  0  0
 14 13  1  0  0  0  0
 16 13  2  0  0  0  0
 15 14  1  0  0  0  0
 17 15  2  0  0  0  0
 17 16  1  0  0  0  0
  3 13  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 23 22  1  0  0  0  0
 24 22  2  0  0  0  0
 25 23  2  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 27 26  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2023-M1666-s002-mod

>  <DOI>
10.3390/M1666

$$$$

File : molbank-2023-M1664-s002.mol

 35 39  0  0  0  0  0  0  0  0999 V2000
   24.2875   -9.5891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1969   -9.5891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6516   -8.6446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1969   -7.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2875   -7.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8328   -8.6446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9234   -8.6446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.4687   -9.5891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5593   -9.5891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1046  -10.5335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1952  -10.5335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7405   -9.5891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1952   -8.6446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1046   -8.6446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5593   -7.7002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5610   -8.6446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0156   -7.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9251   -7.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3797   -6.7558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9251   -5.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3797   -4.8661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2891   -4.8661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7443   -5.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2891   -6.7558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3797   -8.6446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9251   -9.5891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0156   -9.5891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3797  -10.5335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9251  -11.4779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3797  -12.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2891  -12.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7443  -11.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2891  -10.5335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.7405   -7.7002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.7405   -7.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 13 12  2  0
 14 13  1  0
  9 14  2  0
 14 15  1  0
 13 34  1  0
  3 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 24 23  2  0
 19 24  1  0
 18 25  2  0
 26 25  1  0
 27 26  2  0
 16 27  1  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 33 32  2  0
 28 33  1  0
 34 35  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  34  35
M  SBL   1  1  17
M  SMT   1 ^OCH3
M  END
>  <MOL_ID>
molbank-2023-M1664-s002

>  <DOI>
10.3390/M1664

$$$$

File : molbank-2023-M1664-s002-mod.mol

 35 39  0  0  0  0  0  0  0  0999 V2000
   -3.4383   -2.4021    0.8833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6199   -3.1079    0.8863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7865   -4.1945    0.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7576   -4.5642   -0.8399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5769   -3.8571   -0.8489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4087   -2.7679    0.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2366   -2.0646    0.0033 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2584   -0.7604    0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0169    1.3956    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1667    2.1000    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3797    1.4307   -0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4155    0.0461   -0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2298   -0.6805   -0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2611   -2.0381   -0.0214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0577   -4.9572    0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0998   -4.6026    0.8963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2775   -5.3431    0.8746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3912   -4.9756    1.7838 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5733   -5.7115    1.7603 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6021   -5.3596    2.6179 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4174   -4.2759    3.4638 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2186   -3.5862    3.4306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2545   -3.9454    2.6085 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4170   -6.3728    0.0513 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4510   -6.7392   -0.7794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2458   -6.0450   -0.8211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6601   -7.8996   -1.6804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8655   -8.5958   -1.6411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0479   -9.6737   -2.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0133  -10.0255   -3.3456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8402   -9.2923   -3.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6950   -8.2684   -2.5127 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6106   -0.6030   -0.0357 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7883    0.2063   -0.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 13 12  2  0
 14 13  1  0
  9 14  2  0
 14 15  1  0
 13 34  1  0
  3 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 24 23  2  0
 19 24  1  0
 18 25  2  0
 26 25  1  0
 27 26  2  0
 16 27  1  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 33 32  2  0
 28 33  1  0
 34 35  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  34  35
M  SBL   1  1  17
M  SMT   1 ^OCH3
M  END
>  <MOL_ID>
molbank-2023-M1664-s002-mod

>  <DOI>
10.3390/M1664

$$$$

File : molbank-2023-M1663-s003.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 44 50 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C -1.414060 0.411152 0.000000 0
M  V30 2 C -1.585587 -0.395820 0.000000 0
M  V30 3 C -0.972493 -0.947853 0.000000 0
M  V30 4 C -0.187871 -0.692914 0.000000 0
M  V30 5 C -0.016344 0.114058 0.000000 0
M  V30 6 C -0.629438 0.666091 0.000000 0
M  V30 7 C 0.698127 0.526558 0.000000 0
M  V30 8 C 0.526600 1.333530 0.000000 0
M  V30 9 C -0.293881 1.419766 0.000000 0
M  V30 10 C -0.972493 -1.772853 0.000000 0
M  V30 11 C -0.187871 -2.027792 0.000000 0
M  V30 12 C 0.297052 -1.360353 0.000000 0
M  V30 13 C -2.027155 0.963185 0.000000 0
M  V30 14 C -2.370209 -0.650759 0.000000 0
M  V30 15 C -2.953572 -0.067396 0.000000 0
M  V30 16 C -3.167098 -0.864285 0.000000 0
M  V30 17 C -2.583735 -1.447648 0.000000 0
M  V30 18 C -1.855628 1.770157 0.000000 0
M  V30 19 C -2.640249 1.515217 0.000000 0
M  V30 20 C -2.811776 0.708246 0.000000 0
M  V30 21 C -0.706381 2.134237 0.000000 0
M  V30 22 C -0.293881 2.848708 0.000000 0
M  V30 23 C -0.706381 3.563179 0.000000 0
M  V30 24 C -1.531381 3.563179 0.000000 0
M  V30 25 C -1.943881 2.848708 0.000000 0
M  V30 26 C -1.531381 2.134237 0.000000 0
M  V30 27 C -1.639932 -2.257776 0.000000 0
M  V30 28 C -2.393607 -1.922218 0.000000 0
M  V30 29 C -3.061046 -2.407141 0.000000 0
M  V30 30 C -2.974810 -3.227621 0.000000 0
M  V30 31 C -2.221135 -3.563179 0.000000 0
M  V30 32 C -1.553696 -3.078256 0.000000 0
M  V30 33 C 1.521117 0.469009 0.000000 0
M  V30 34 C 1.072298 -1.642519 0.000000 0
M  V30 35 C 1.215558 -2.454986 0.000000 0
M  V30 36 C 1.990804 -2.737152 0.000000 0
M  V30 37 C 2.622791 -2.206853 0.000000 0
M  V30 38 C 2.479531 -1.394386 0.000000 0
M  V30 39 C 1.704285 -1.112219 0.000000 0
M  V30 40 C 1.882774 -0.272496 0.000000 0
M  V30 41 C 2.705764 -0.330045 0.000000 0
M  V30 42 C 3.167098 0.353911 0.000000 0
M  V30 43 C 2.805442 1.095416 0.000000 0
M  V30 44 C 1.982451 1.152965 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 3 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 1 6 1
M  V30 7 1 5 7
M  V30 8 2 7 8
M  V30 9 1 8 9
M  V30 10 2 9 6
M  V30 11 2 3 10
M  V30 12 1 10 11
M  V30 13 2 11 12
M  V30 14 1 12 4
M  V30 15 1 1 13
M  V30 16 1 2 14
M  V30 17 1 14 15
M  V30 18 1 14 16
M  V30 19 1 14 17
M  V30 20 1 13 18
M  V30 21 1 13 19
M  V30 22 1 13 20
M  V30 23 1 9 21
M  V30 24 2 21 22
M  V30 25 1 22 23
M  V30 26 2 23 24
M  V30 27 1 24 25
M  V30 28 2 25 26
M  V30 29 1 26 21
M  V30 30 1 10 27
M  V30 31 2 27 28
M  V30 32 1 28 29
M  V30 33 2 29 30
M  V30 34 1 30 31
M  V30 35 2 31 32
M  V30 36 1 32 27
M  V30 37 1 7 33
M  V30 38 1 12 34
M  V30 39 2 34 35
M  V30 40 1 35 36
M  V30 41 2 36 37
M  V30 42 1 37 38
M  V30 43 2 38 39
M  V30 44 1 39 34
M  V30 45 2 33 40
M  V30 46 1 40 41
M  V30 47 2 41 42
M  V30 48 1 42 43
M  V30 49 2 43 44
M  V30 50 1 44 33
M  V30 END BOND
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2023-M1663-s003

>  <DOI>
10.3390/M1663

$$$$

File : molbank-2023-M1663-s003-mod.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 44 50 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C  -1.707164 0.340957 -0.432209 0
M  V30 2 C  -2.036405 1.618177 0.370374 0
M  V30 3 C  -2.046203 1.245530 1.832675 0
M  V30 4 C  -2.876413 0.108667 2.412747 0
M  V30 5 C  -2.448907 -1.153994 1.658486 0
M  V30 6 C  -2.490647 -0.794442 0.179567 0
M  V30 7 C  -3.451512 -2.264968 1.817996 0
M  V30 8 C  -3.930792 -2.540877 0.592552 0
M  V30 9 C  -3.327302 -1.649895 -0.406913 0
M  V30 10 C  -1.370948 1.791471 2.843485 0
M  V30 11 C  -1.625863 1.052195 4.086691 0
M  V30 12 C  -2.490725 0.046686 3.866225 0
M  V30 13 C  -0.208712 0.044417 -0.344991 0
M  V30 14 C  -0.968681 2.683317 0.112805 0
M  V30 15 C  0.301813 2.329921 0.888598 0
M  V30 16 C  -1.486270 4.046675 0.575686 0
M  V30 17 C  -0.653862 2.738497 -1.383439 0
M  V30 18 C  0.568647 1.115256 -1.113051 0
M  V30 19 C  0.227887 0.050550 1.121380 0
M  V30 20 C  0.075780 -1.329093 -0.956082 0
M  V30 21 C  -3.608673 -1.696260 -1.863425 0
M  V30 22 C  -3.243668 -2.814144 -2.610856 0
M  V30 23 C  -3.508163 -2.852138 -3.964904 0
M  V30 24 C  -4.134376 -1.783146 -4.580117 0
M  V30 25 C  -4.498483 -0.670712 -3.843033 0
M  V30 26 C  -4.243986 -0.624490 -2.487310 0
M  V30 27 C  -0.487177 2.978340 2.729307 0
M  V30 28 C  -1.005923 4.257374 2.920414 0
M  V30 29 C  -0.179451 5.357537 2.813518 0
M  V30 30 C  1.161544 5.192180 2.517265 0
M  V30 31 C  1.681701 3.924791 2.326121 0
M  V30 32 C  0.865508 2.817281 2.436306 0
M  V30 33 C  -3.834813 -2.925428 3.078207 0
M  V30 34 C  -2.970418 -0.930419 4.859412 0
M  V30 35 C  -2.064247 -1.770277 5.512635 0
M  V30 36 C  -2.520588 -2.682000 6.441357 0
M  V30 37 C  -3.872046 -2.766749 6.726678 0
M  V30 38 C  -4.775256 -1.938455 6.083895 0
M  V30 39 C  -4.333131 -1.017857 5.157029 0
M  V30 40 C  -5.160269 -2.881477 3.519163 0
M  V30 41 C  -5.511618 -3.502377 4.699438 0
M  V30 42 C  -4.555404 -4.167323 5.446786 0
M  V30 43 C  -3.241009 -4.215083 5.016537 0
M  V30 44 C  -2.875829 -3.603791 3.835427 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 6 1 6 1
M  V30 15 1 1 13
M  V30 2 1 2 3
M  V30 16 1 2 14
M  V30 3 1 3 4
M  V30 11 2 3 10
M  V30 4 1 4 5
M  V30 14 1 12 4
M  V30 5 1 5 6
M  V30 7 1 5 7
M  V30 10 2 9 6
M  V30 8 2 7 8
M  V30 37 1 7 33
M  V30 9 1 8 9
M  V30 23 1 9 21
M  V30 12 1 10 11
M  V30 30 1 10 27
M  V30 13 2 11 12
M  V30 38 1 12 34
M  V30 20 1 13 18
M  V30 21 1 13 19
M  V30 22 1 13 20
M  V30 17 1 14 15
M  V30 18 1 14 16
M  V30 19 1 14 17
M  V30 24 2 21 22
M  V30 29 1 26 21
M  V30 25 1 22 23
M  V30 26 2 23 24
M  V30 27 1 24 25
M  V30 28 2 25 26
M  V30 31 2 27 28
M  V30 36 1 32 27
M  V30 32 1 28 29
M  V30 33 2 29 30
M  V30 34 1 30 31
M  V30 35 2 31 32
M  V30 45 2 33 40
M  V30 50 1 44 33
M  V30 39 2 34 35
M  V30 44 1 39 34
M  V30 40 1 35 36
M  V30 41 2 36 37
M  V30 42 1 37 38
M  V30 43 2 38 39
M  V30 46 1 40 41
M  V30 47 2 41 42
M  V30 48 1 42 43
M  V30 49 2 43 44
M  V30 END BOND
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2023-M1663-s003-mod

>  <DOI>
10.3390/M1663

$$$$

File : molbank-2023-M1663-s002.mol

 44 50  0  0  0  0  0  0  0  0999 V2000
   -1.4141    0.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5856   -0.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9725   -0.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1879   -0.6929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0163    0.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6294    0.6661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6981    0.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5266    1.3335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2939    1.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9725   -1.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1879   -2.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2971   -1.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0272    0.9632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3702   -0.6508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9536   -0.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1671   -0.8643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5837   -1.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8556    1.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6402    1.5152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8118    0.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7064    2.1342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2939    2.8487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7064    3.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5314    3.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9439    2.8487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5314    2.1342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6399   -2.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3936   -1.9222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0610   -2.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9748   -3.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2211   -3.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5537   -3.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5211    0.4690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0723   -1.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2156   -2.4550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9908   -2.7372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6228   -2.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4795   -1.3944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7043   -1.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8828   -0.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7058   -0.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1671    0.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8054    1.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9825    1.1530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9  6  2  0
  3 10  2  0
 10 11  1  0
 11 12  2  0
 12  4  1  0
  1 13  1  0
  2 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
 13 18  1  0
 13 19  1  0
 13 20  1  0
  9 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 10 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
  7 33  1  0
 12 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 34  1  0
 33 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 33  1  0
M  END
>  <MOL_ID>
molbank-2023-M1663-s002

>  <DOI>
10.3390/M1663

$$$$

File : molbank-2023-M1663-s002-mod.mol

 44 50  0  0  0  0  0  0  0  0999 V2000
   -1.7072    0.3410   -0.4322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0364    1.6182    0.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0462    1.2455    1.8327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8764    0.1087    2.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4489   -1.1540    1.6585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4906   -0.7944    0.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4515   -2.2650    1.8180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9308   -2.5409    0.5926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3273   -1.6499   -0.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3709    1.7915    2.8435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6259    1.0522    4.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4907    0.0467    3.8662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2087    0.0444   -0.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9687    2.6833    0.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3018    2.3299    0.8886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4863    4.0467    0.5757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6539    2.7385   -1.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5686    1.1153   -1.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2279    0.0505    1.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0758   -1.3291   -0.9561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6087   -1.6963   -1.8634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2437   -2.8141   -2.6109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5082   -2.8521   -3.9649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1344   -1.7831   -4.5801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4985   -0.6707   -3.8430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2440   -0.6245   -2.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4872    2.9783    2.7293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0059    4.2574    2.9204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1795    5.3575    2.8135 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1615    5.1922    2.5173 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6817    3.9248    2.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8655    2.8173    2.4363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8348   -2.9254    3.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9704   -0.9304    4.8594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0642   -1.7703    5.5126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5206   -2.6820    6.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8720   -2.7667    6.7267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7753   -1.9385    6.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3331   -1.0179    5.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1603   -2.8815    3.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5116   -3.5024    4.6994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5554   -4.1673    5.4468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2410   -4.2151    5.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8758   -3.6038    3.8354 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9  6  2  0
  3 10  2  0
 10 11  1  0
 11 12  2  0
 12  4  1  0
  1 13  1  0
  2 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
 13 18  1  0
 13 19  1  0
 13 20  1  0
  9 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 10 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
  7 33  1  0
 12 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 34  1  0
 33 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 33  1  0
M  END
>  <MOL_ID>
molbank-2023-M1663-s002-mod

>  <DOI>
10.3390/M1663

$$$$

File : molbank-2023-M1662-s002.mol

 28 30  0  0  0  0  0  0  0  0999 V2000
   11.7261    3.8070   11.6785 C      0
   11.3012    3.6264   10.3323 C      0
    9.5669    4.2500   12.1788 C      0
   13.1093    3.6546   12.1671 C      0
   13.9438    2.6222   11.7300 C      0
   15.2212    2.5144   12.2497 C      0
   15.6800    3.4212   13.1845 C      0
   14.8552    4.4373   13.6307 C      0
   13.5687    4.5473   13.1291 C      0
    8.5725    4.6825   13.1756 C      0
    8.8376    4.7673   14.5261 C      0
    7.8387    5.1969   15.3838 C      0
    6.6033    5.5663   14.8806 C      0
    6.3888    5.4823   13.5260 C      0
   12.2269    3.3841    9.2050 C      0
   11.9748    2.3665    8.2899 C      0
   12.8646    2.1213    7.2621 C      0
   13.9962    2.9047    7.1207 C      0
   14.2393    3.9385    8.0068 C      0
   13.3652    4.1704    9.0492 C      0
   10.8298    4.1466   12.5936 N      0
    9.1107    3.9920   10.9570 N      0
   10.0087    3.6814   10.0169 N      0
    7.3573    5.0304   12.7289 N      0
    7.1930    4.9724   11.8961 H      0
    1.6465    3.2762   12.4078 Cl     0
    5.7533    5.0522    9.9903 Cl     0
    3.6452    4.1226   11.1956 I      0
  1  2  1
  1  4  1
  1 21  1
  2 15  1
  2 23  1
  3 10  1
  3 21  1
  3 22  1
  4  5  1
  4  9  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
 10 11  1
 10 24  1
 11 12  1
 12 13  1
 13 14  1
 14 24  1
 15 16  1
 15 20  1
 16 17  1
 17 18  1
 18 19  1
 19 20  1
 22 23  1
 24 25  1
 26 28  1
 27 28  1
M  END
>  <MOL_ID>
molbank-2023-M1662-s002

>  <DOI>
10.3390/M1662

$$$$

File : molbank-2023-M1662-s002-mod.mol

 28 30  0  0  0  0  0  0  0  0999 V2000
    1.2932    1.3647    0.0053 C      0
    2.1622    1.1146    1.2411 C      0
    2.2968    3.5550   -0.2251 C      0
   -0.0350    0.6202    0.1552 C      0
    0.2375   -0.8674    0.3867 C      0
   -1.0906   -1.6120    0.5366 C      0
   -1.9197   -1.4377   -0.7375 C      0
   -2.1922    0.0500   -0.9690 C      0
   -0.8640    0.7945   -1.1189 C      0
    1.9942    5.0503   -0.3408 C      0
    3.3071    5.8293   -0.4490 C      0
    2.9989    7.3230   -0.5848 C      0
    2.1090    7.5431   -1.8113 C      0
    0.8310    6.7144   -1.6635 C      0
    1.4025    1.5478    2.4965 C      0
    2.2050    1.1560    3.7388 C      0
    1.4453    1.5891    4.9943 C      0
    1.2471    3.1061    4.9725 C      0
    0.4446    3.4979    3.7302 C      0
    1.2044    3.0647    2.4748 C      0
    1.0364    2.8067   -0.1211 N      0
    3.1107    3.3112    0.9736 N      0
    3.4032    1.8942    1.1243 N      0
    1.1792    5.2934   -1.5378 N      0
    1.6473    4.9610   -2.3676 H      0
    8.4661   12.5431    9.9943 Cl     0
    8.4032   17.1826   10.0198 Cl     0
    8.4347   14.8628   10.0070 I      0
  1  2  1
  1  4  1
  1 21  1
  2 15  1
  2 23  1
  3 10  1
  3 21  1
  3 22  1
  4  5  1
  4  9  1
  5  6  1
  6  7  1
  7  8  1
  8  9  1
 10 11  1
 10 24  1
 11 12  1
 12 13  1
 13 14  1
 14 24  1
 15 16  1
 15 20  1
 16 17  1
 17 18  1
 18 19  1
 19 20  1
 22 23  1
 24 25  1
 26 28  1
 27 28  1
M  END
>  <MOL_ID>
molbank-2023-M1662-s002-mod

>  <DOI>
10.3390/M1662

$$$$

File : molbank-2023-M1661-s003.mol

 17 18  0  0  0  0  0  0  0  0999 V2000
   -2.5006   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.4430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.2070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.2055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.0320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    1.0320    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.0742    1.4430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4982    1.4430    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
 15 16  2  0
 15 17  1  0
  6 15  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
 12 14  1  0
M  CHG  2  15   1  17  -1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  15  16  17
M  SBL   1  1   3
M  SMT   1 NO2
M  SBV   1   3    0.0000   -0.8250
M  END
>  <MOL_ID>
molbank-2023-M1661-s003

>  <DOI>
10.3390/M1661

$$$$

File : molbank-2023-M1661-s003-mod.mol

 17 18  0  0  0  0  0  0  0  0999 V2000
   -6.0343    1.2100    0.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2025    2.3873    0.7820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1000    3.1096    1.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8221    2.6547    0.9113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6529    1.4696    0.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7630    0.7501   -0.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7464    3.3804    1.3221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4834    2.7064    1.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3295    1.9397    0.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4075    1.0032   -0.0849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0143    1.2041    0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1389    1.8910    0.0013 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3672    1.1168   -0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5866   -0.5113   -0.9651 N   0  3  0  0  0  0  0  0  0  0  0  0
   -5.5612   -1.1437   -1.3306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4667   -0.9168   -1.2202 O   0  5  0  0  0  0  0  0  0  0  0  0
 15 16  2  0
 15 17  1  0
  6 15  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
 12 14  1  0
M  CHG  2  15   1  17  -1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  15  16  17
M  SBL   1  1   3
M  SMT   1 NO2
M  SBV   1   3    0.0000   -0.8250
M  END
>  <MOL_ID>
molbank-2023-M1661-s003-mod

>  <DOI>
10.3390/M1661

$$$$

File : molbank-2023-M1661-s002.mol

 17 18  0  0  0  0  0  0  0  0999 V2000
   -2.5006    0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.6195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.0305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.6180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.4445    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.4982   -1.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0742   -1.8555    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
 15 16  2  0
 15 17  1  0
  3 15  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
 12 14  1  0
M  CHG  2  15   1  17  -1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  15  16  17
M  SBL   1  1   3
M  SMT   1 NO2
M  SBV   1   3    0.0000    0.8250
M  END
>  <MOL_ID>
molbank-2023-M1661-s002

>  <DOI>
10.3390/M1661

$$$$

File : molbank-2023-M1661-s002-mod.mol

 17 18  0  0  0  0  0  0  0  0999 V2000
   -3.1703    6.4660    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2699    5.9977   -0.6860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3144    4.6824   -1.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2553    3.8294   -0.8386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1481    4.3010   -0.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1105    5.6211    0.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3161    2.5354   -1.2563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0808    1.8122   -1.2938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3313    2.0738    0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0961    3.4817    0.1301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0161    1.3381    0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0219    1.9564    0.0028 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3046   -0.6456   -0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4936    4.1844   -1.8526 N   0  3  0  0  0  0  0  0  0  0  0  0
   -6.4242    4.9332   -2.0907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5332    3.0258   -2.2261 O   0  5  0  0  0  0  0  0  0  0  0  0
 15 16  2  0
 15 17  1  0
  3 15  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
 12 14  1  0
M  CHG  2  15   1  17  -1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  15  16  17
M  SBL   1  1   3
M  SMT   1 NO2
M  SBV   1   3    0.0000    0.8250
M  END
>  <MOL_ID>
molbank-2023-M1661-s002-mod

>  <DOI>
10.3390/M1661

$$$$

File : molbank-2023-M1660-s002.mol

167202  0  0  0  0  0  0  0  0999 V2000
    4.8970   16.0715    6.6247 In     0
    3.6668   14.4212    7.0491 O      0
    4.4065   15.2803    4.5756 N      0
    6.7584   14.9681    7.3547 N      0
    6.7968   17.0947    5.7557 N      0
    3.4745   13.5598    5.9928 C      0
    3.8627   14.0104    4.6968 C      0
    3.6126   13.1772    3.6141 C      0
    3.8236   13.4949    2.7653 H      0
    3.0828   11.9355    3.7116 C      0
    2.7278   11.5341    4.9839 C      0
    2.3475   10.6907    5.0802 H      0
    2.8992   12.3134    6.1456 C      0
    2.8327   11.0882    2.4841 C      0
    1.8290   11.7501    1.5805 C      0
    0.9764   11.7836    2.0191 H      0
    1.7515   11.2495    0.7655 H      0
    2.1206   12.6438    1.3799 H      0
    4.0848   10.9567    1.7043 C      0
    3.9157   10.4393    0.9136 H      0
    4.7482   10.5147    2.2399 H      0
    4.4001   11.8276    1.4572 H      0
    2.3117    9.7104    2.8081 C      0
    1.4275    9.7814    3.1772 H      0
    2.8917    9.2919    3.4494 H      0
    2.2832    9.1810    2.0089 H      0
    2.4585   11.7642    7.5628 C      0
    1.3010   12.6350    8.0343 C      0
    1.5837   13.5525    8.0688 H      0
    1.0216   12.3532    8.9073 H      0
    0.5660   12.5517    7.4205 H      0
    1.9462   10.3066    7.4785 C      0
    2.6768    9.7206    7.2701 H      0
    1.2769   10.2408    6.7933 H      0
    1.5640   10.0532    8.3230 H      0
    3.5794   11.7853    8.5374 C      0
    3.8397   12.6939    8.7047 H      0
    4.3257   11.2999    8.1775 H      0
    3.2971   11.3762    9.3580 H      0
    5.0080   15.6723    3.3849 C      0
    4.4117   16.6839    2.6395 C      0
    5.0482   17.1815    1.5094 C      0
    4.6504   17.8587    1.0104 H      0
    6.2810   16.6675    1.1222 C      0
    6.7070   17.0005    0.3653 H      0
    6.8773   15.6558    1.8676 C      0
    7.7009   15.3123    1.6081 H      0
    6.2390   15.1582    2.9977 C      0
    3.0583   17.1815    2.9608 C      0
    2.7922   17.8300    2.3044 H      0
    3.0634   17.5871    3.8292 H      0
    2.4389   16.4472    2.9529 H      0
    6.8825   14.0597    3.7537 C      0
    7.8357   14.1139    3.6502 H      0
    6.5723   13.2154    3.4179 H      0
    6.6575   14.1358    4.6841 H      0
    3.7210   17.7918    6.4591 O      0
    4.6041   16.7848    8.7930 N      0
    3.5549   18.5311    7.5233 C      0
    3.9676   18.0171    8.7851 C      0
    3.7368   18.7494    9.9652 C      0
    4.0152   18.3951   10.7774 H      0
    3.1038   19.9888    9.9494 C      0
    2.7068   20.4441    8.7113 C      0
    2.2750   21.2684    8.6890 H      0
    2.8905   19.7892    7.4785 C      0
    2.8642   20.7328   11.2691 C      0
    2.2435   22.1106   11.0320 C      0
    2.1512   22.5689   11.8709 H      0
    1.3785   22.0076   10.6277 H      0
    2.8096   22.6222   10.4492 H      0
    4.1669   21.0074   11.9435 C      0
    4.7232   20.2270   11.8960 H      0
    4.0090   21.2319   12.8643 H      0
    4.6063   21.7412   11.5073 H      0
    2.0511   19.9465   12.1568 C      0
    2.5701   19.2166   12.5015 H      0
    1.2940   19.6034   11.6771 H      0
    1.7484   20.4959   12.8831 H      0
    2.3903   20.3854    6.2009 C      0
    1.8885   21.8337    6.3827 C      0
    2.6210   22.3960    6.6403 H      0
    1.2130   21.8535    7.0652 H      0
    1.5164   22.1488    5.5558 H      0
    3.4937   20.4793    5.1709 C      0
    4.2650   20.8921    5.5667 H      0
    3.1932   21.0082    4.4285 H      0
    3.7220   19.5989    4.8664 H      0
    1.2380   19.5404    5.6556 C      0
    1.5159   18.6255    5.5874 H      0
    0.9860   19.8654    4.7878 H      0
    0.4862   19.6041    6.2505 H      0
    5.3770   16.4234    9.9257 C      0
    4.8839   15.4422   10.7739 C      0
    5.6655   14.9775   11.8249 C      0
    5.3349   14.3192   12.3954 H      0
    6.9402   15.4939   12.0278 C      0
    7.4627   15.1811   12.7299 H      0
    7.4333   16.4750   11.1769 C      0
    8.2866   16.8205   11.3101 H      0
    6.6517   16.9397   10.1259 C      0
    3.4885   14.9634   10.6790 C      0
    3.2449   14.8669    9.7561 H      0
    2.9026   15.5981   11.0999 H      0
    3.4096   14.1148   11.1217 H      0
    7.1011   18.0617    9.2724 C      0
    8.0167   18.2707    9.4721 H      0
    6.5535   18.8325    9.4413 H      0
    7.0246   17.8126    8.3480 H      0
    6.7094   14.0057    8.2819 C      0
    5.8783   13.6629    8.5162 H      0
    7.8145   13.5034    8.8983 C      0
    7.7318   12.8028    9.5044 H      0
    9.0298   14.0269    8.6244 C      0
    9.7892   13.7265    9.0708 H      0
    9.1173   14.9845    7.6998 C      0
    9.9481   15.3440    7.4849 H      0
    7.9754   15.4540    7.0491 C      0
    7.9719   16.5055    5.9981 C      0
    9.1190   16.8365    5.2868 C      0
    9.9252   16.4022    5.4550 H      0
    9.0351   17.8035    4.3438 C      0
    9.8007   18.0663    3.8858 H      0
    7.8338   18.3997    4.0567 C      0
    7.7608   19.0222    3.3701 H      0
    6.7514   18.0476    4.8074 C      0
    5.9460   18.4886    4.6586 H      0
   -0.5071    9.1541   11.3508 C      0
   -0.3408    8.7742   10.4830 H      0
   -0.3518    8.4824   12.0233 H      0
   -1.4201    9.4458   11.4004 H      0
    0.4197   10.3347   11.5826 C      0
    0.2739   10.9727   10.8668 H      0
    1.3368   10.0141   11.4865 H      0
    0.3497   11.0976   12.9049 C      0
   -0.5971   11.2306   13.1032 H      0
    0.6984   10.5178   13.5960 H      0
    1.0317   12.4519   13.0393 C      0
    0.9245   12.9222   12.2051 H      0
    1.9835   12.2824   13.1524 H      0
    0.6120   13.4260   14.1615 C      0
    0.8952   13.0253   15.0061 H      0
   -0.3511   13.4542   14.1708 H      0
    1.1366   14.8531   14.1193 C      0
    0.8036   15.3406   14.8743 H      0
    2.1018   14.8462   14.1478 H      0
    0.8497   15.2772   13.3086 H      0
    0.5071   14.3179   14.9912 C      0
    0.3408   14.6978   15.8590 H      0
    0.3518   14.9896   14.3187 H      0
    1.4201   14.0262   14.9416 H      0
   -0.4197   13.1373   14.7594 C      0
   -0.2739   12.4993   15.4752 H      0
   -1.3368   13.4579   14.8555 H      0
   -0.3497   12.3744   13.4371 C      0
    0.5971   12.2414   13.2388 H      0
   -0.6984   12.9542   12.7460 H      0
   -1.0317   11.0201   13.3027 C      0
   -0.9245   10.5498   14.1369 H      0
   -1.9835   11.1896   13.1896 H      0
   -0.6120   10.0460   12.1805 C      0
   -0.8952   10.4467   11.3359 H      0
    0.3511   10.0178   12.1712 H      0
   -1.1366    8.6189   12.2227 C      0
   -0.8036    8.1314   11.4677 H      0
   -2.1018    8.6258   12.1942 H      0
   -0.8497    8.1948   13.0334 H      0
  1  2  1
  1  3  1
  1  4  1
  1  5  1
  1 57  1
  1 58  1
  2  6  1
  3  7  1
  3 40  1
  4110  1
  4118  1
  5119  1
  5126  1
  6  7  1
  6 13  1
  7  8  1
  8  9  1
  8 10  1
 10 11  1
 10 14  1
 11 12  1
 11 13  1
 13 27  1
 14 15  1
 14 19  1
 14 23  1
 15 16  1
 15 17  1
 15 18  1
 19 20  1
 19 21  1
 19 22  1
 23 24  1
 23 25  1
 23 26  1
 27 28  1
 27 32  1
 27 36  1
 28 29  1
 28 30  1
 28 31  1
 32 33  1
 32 34  1
 32 35  1
 36 37  1
 36 38  1
 36 39  1
 40 41  1
 40 48  1
 41 42  1
 41 49  1
 42 43  1
 42 44  1
 44 45  1
 44 46  1
 46 47  1
 46 48  1
 48 53  1
 49 50  1
 49 51  1
 49 52  1
 53 54  1
 53 55  1
 53 56  1
 57 59  1
 58 60  1
 58 93  1
 59 60  1
 59 66  1
 60 61  1
 61 62  1
 61 63  1
 63 64  1
 63 67  1
 64 65  1
 64 66  1
 66 80  1
 67 68  1
 67 72  1
 67 76  1
 68 69  1
 68 70  1
 68 71  1
 72 73  1
 72 74  1
 72 75  1
 76 77  1
 76 78  1
 76 79  1
 80 81  1
 80 85  1
 80 89  1
 81 82  1
 81 83  1
 81 84  1
 85 86  1
 85 87  1
 85 88  1
 89 90  1
 89 91  1
 89 92  1
 93 94  1
 93101  1
 94 95  1
 94102  1
 95 96  1
 95 97  1
 97 98  1
 97 99  1
 99100  1
 99101  1
101106  1
102103  1
102104  1
102105  1
106107  1
106108  1
106109  1
110111  1
110112  1
112113  1
112114  1
114115  1
114116  1
116117  1
116118  1
118119  1
119120  1
120121  1
120122  1
122123  1
122124  1
124125  1
124126  1
126127  1
128129  1
128130  1
128131  1
128132  1
128161  1
128162  1
128164  1
128165  1
130164  1
131161  1
131164  1
132133  1
132134  1
132135  1
132161  1
132162  1
132163  1
135136  1
135137  1
135138  1
135155  1
135156  1
135158  1
135161  1
135163  1
136155  1
138139  1
138140  1
138141  1
138155  1
141142  1
141143  1
141144  1
141148  1
141151  1
141152  1
141155  1
142148  1
142152  1
143152  1
143155  1
144145  1
144146  1
144147  1
144148  1
144150  1
144151  1
145148  1
148149  1
148150  1
148151  1
148152  1
152153  1
152154  1
152155  1
155156  1
155157  1
155158  1
158159  1
158160  1
158161  1
161162  1
161163  1
161164  1
164165  1
164166  1
164167  1
M  END
>  <MOL_ID>
molbank-2023-M1660-s002

>  <DOI>
10.3390/M1660

$$$$

File : molbank-2023-M1660-s002-mod.mol

167202  0  0  0  0  0  0  0  0999 V2000
    4.8970   16.0715    6.6247 In     0
    3.6668   14.4212    7.0491 O      0
    4.4065   15.2803    4.5756 N      0
    6.7584   14.9681    7.3547 N      0
    6.7968   17.0947    5.7557 N      0
    3.4745   13.5598    5.9928 C      0
    3.8627   14.0104    4.6968 C      0
    3.6126   13.1772    3.6141 C      0
    3.8236   13.4949    2.7653 H      0
    3.0828   11.9355    3.7116 C      0
    2.7278   11.5341    4.9839 C      0
    2.3475   10.6907    5.0802 H      0
    2.8992   12.3134    6.1456 C      0
    2.8327   11.0882    2.4841 C      0
    1.8290   11.7501    1.5805 C      0
    0.9764   11.7836    2.0191 H      0
    1.7515   11.2495    0.7655 H      0
    2.1206   12.6438    1.3799 H      0
    4.0848   10.9567    1.7043 C      0
    3.9157   10.4393    0.9136 H      0
    4.7482   10.5147    2.2399 H      0
    4.4001   11.8276    1.4572 H      0
    2.3117    9.7104    2.8081 C      0
    1.4275    9.7814    3.1772 H      0
    2.8917    9.2919    3.4494 H      0
    2.2832    9.1810    2.0089 H      0
    2.4585   11.7642    7.5628 C      0
    1.3010   12.6350    8.0343 C      0
    1.5837   13.5525    8.0688 H      0
    1.0216   12.3532    8.9073 H      0
    0.5660   12.5517    7.4205 H      0
    1.9462   10.3066    7.4785 C      0
    2.6768    9.7206    7.2701 H      0
    1.2769   10.2408    6.7933 H      0
    1.5640   10.0532    8.3230 H      0
    3.5794   11.7853    8.5374 C      0
    3.8397   12.6939    8.7047 H      0
    4.3257   11.2999    8.1775 H      0
    3.2971   11.3762    9.3580 H      0
    5.0080   15.6723    3.3849 C      0
    4.4117   16.6839    2.6395 C      0
    5.0482   17.1815    1.5094 C      0
    4.6504   17.8587    1.0104 H      0
    6.2810   16.6675    1.1222 C      0
    6.7070   17.0005    0.3653 H      0
    6.8773   15.6558    1.8676 C      0
    7.7009   15.3123    1.6081 H      0
    6.2390   15.1582    2.9977 C      0
    3.0583   17.1815    2.9608 C      0
    2.7922   17.8300    2.3044 H      0
    3.0634   17.5871    3.8292 H      0
    2.4389   16.4472    2.9529 H      0
    6.8825   14.0597    3.7537 C      0
    7.8357   14.1139    3.6502 H      0
    6.5723   13.2154    3.4179 H      0
    6.6575   14.1358    4.6841 H      0
    3.7210   17.7918    6.4591 O      0
    4.6041   16.7848    8.7930 N      0
    3.5549   18.5311    7.5233 C      0
    3.9676   18.0171    8.7851 C      0
    3.7368   18.7494    9.9652 C      0
    4.0152   18.3951   10.7774 H      0
    3.1038   19.9888    9.9494 C      0
    2.7068   20.4441    8.7113 C      0
    2.2750   21.2684    8.6890 H      0
    2.8905   19.7892    7.4785 C      0
    2.8642   20.7328   11.2691 C      0
    2.2435   22.1106   11.0320 C      0
    2.1512   22.5689   11.8709 H      0
    1.3785   22.0076   10.6277 H      0
    2.8096   22.6222   10.4492 H      0
    4.1669   21.0074   11.9435 C      0
    4.7232   20.2270   11.8960 H      0
    4.0090   21.2319   12.8643 H      0
    4.6063   21.7412   11.5073 H      0
    2.0511   19.9465   12.1568 C      0
    2.5701   19.2166   12.5015 H      0
    1.2940   19.6034   11.6771 H      0
    1.7484   20.4959   12.8831 H      0
    2.3903   20.3854    6.2009 C      0
    1.8885   21.8337    6.3827 C      0
    2.6210   22.3960    6.6403 H      0
    1.2130   21.8535    7.0652 H      0
    1.5164   22.1488    5.5558 H      0
    3.4937   20.4793    5.1709 C      0
    4.2650   20.8921    5.5667 H      0
    3.1932   21.0082    4.4285 H      0
    3.7220   19.5989    4.8664 H      0
    1.2380   19.5404    5.6556 C      0
    1.5159   18.6255    5.5874 H      0
    0.9860   19.8654    4.7878 H      0
    0.4862   19.6041    6.2505 H      0
    5.3770   16.4234    9.9257 C      0
    4.8839   15.4422   10.7739 C      0
    5.6655   14.9775   11.8249 C      0
    5.3349   14.3192   12.3954 H      0
    6.9402   15.4939   12.0278 C      0
    7.4627   15.1811   12.7299 H      0
    7.4333   16.4750   11.1769 C      0
    8.2866   16.8205   11.3101 H      0
    6.6517   16.9397   10.1259 C      0
    3.4885   14.9634   10.6790 C      0
    3.2449   14.8669    9.7561 H      0
    2.9026   15.5981   11.0999 H      0
    3.4096   14.1148   11.1217 H      0
    7.1011   18.0617    9.2724 C      0
    8.0167   18.2707    9.4721 H      0
    6.5535   18.8325    9.4413 H      0
    7.0246   17.8126    8.3480 H      0
    6.7094   14.0057    8.2819 C      0
    5.8783   13.6629    8.5162 H      0
    7.8145   13.5034    8.8983 C      0
    7.7318   12.8028    9.5044 H      0
    9.0298   14.0269    8.6244 C      0
    9.7892   13.7265    9.0708 H      0
    9.1173   14.9845    7.6998 C      0
    9.9481   15.3440    7.4849 H      0
    7.9754   15.4540    7.0491 C      0
    7.9719   16.5055    5.9981 C      0
    9.1190   16.8365    5.2868 C      0
    9.9252   16.4022    5.4550 H      0
    9.0351   17.8035    4.3438 C      0
    9.8007   18.0663    3.8858 H      0
    7.8338   18.3997    4.0567 C      0
    7.7608   19.0222    3.3701 H      0
    6.7514   18.0476    4.8074 C      0
    5.9460   18.4886    4.6586 H      0
   -0.5071    9.1541   11.3508 C      0
   -0.3408    8.7742   10.4830 H      0
   -0.3518    8.4824   12.0233 H      0
   -1.4201    9.4458   11.4004 H      0
    0.4197   10.3347   11.5826 C      0
    0.2739   10.9727   10.8668 H      0
    1.3368   10.0141   11.4865 H      0
    0.3497   11.0976   12.9049 C      0
   -0.5971   11.2306   13.1032 H      0
    0.6984   10.5178   13.5960 H      0
    1.0317   12.4519   13.0393 C      0
    0.9245   12.9222   12.2051 H      0
    1.9835   12.2824   13.1524 H      0
    0.6120   13.4260   14.1615 C      0
    0.8952   13.0253   15.0061 H      0
   -0.3511   13.4542   14.1708 H      0
    1.1366   14.8531   14.1193 C      0
    0.8036   15.3406   14.8743 H      0
    2.1018   14.8462   14.1478 H      0
    0.8497   15.2772   13.3086 H      0
    0.5071   14.3179   14.9912 C      0
    0.3408   14.6978   15.8590 H      0
    0.3518   14.9896   14.3187 H      0
    1.4201   14.0262   14.9416 H      0
   -0.4197   13.1373   14.7594 C      0
   -0.2739   12.4993   15.4752 H      0
   -1.3368   13.4579   14.8555 H      0
   -0.3497   12.3744   13.4371 C      0
    0.5971   12.2414   13.2388 H      0
   -0.6984   12.9542   12.7460 H      0
   -1.0317   11.0201   13.3027 C      0
   -0.9245   10.5498   14.1369 H      0
   -1.9835   11.1896   13.1896 H      0
   -0.6120   10.0460   12.1805 C      0
   -0.8952   10.4467   11.3359 H      0
    0.3511   10.0178   12.1712 H      0
   -1.1366    8.6189   12.2227 C      0
   -0.8036    8.1314   11.4677 H      0
   -2.1018    8.6258   12.1942 H      0
   -0.8497    8.1948   13.0334 H      0
  1  2  1
  1  3  1
  1  4  1
  1  5  1
  1 57  1
  1 58  1
  2  6  1
  3  7  1
  3 40  1
  4110  1
  4118  1
  5119  1
  5126  1
  6  7  1
  6 13  1
  7  8  1
  8  9  1
  8 10  1
 10 11  1
 10 14  1
 11 12  1
 11 13  1
 13 27  1
 14 15  1
 14 19  1
 14 23  1
 15 16  1
 15 17  1
 15 18  1
 19 20  1
 19 21  1
 19 22  1
 23 24  1
 23 25  1
 23 26  1
 27 28  1
 27 32  1
 27 36  1
 28 29  1
 28 30  1
 28 31  1
 32 33  1
 32 34  1
 32 35  1
 36 37  1
 36 38  1
 36 39  1
 40 41  1
 40 48  1
 41 42  1
 41 49  1
 42 43  1
 42 44  1
 44 45  1
 44 46  1
 46 47  1
 46 48  1
 48 53  1
 49 50  1
 49 51  1
 49 52  1
 53 54  1
 53 55  1
 53 56  1
 57 59  1
 58 60  1
 58 93  1
 59 60  1
 59 66  1
 60 61  1
 61 62  1
 61 63  1
 63 64  1
 63 67  1
 64 65  1
 64 66  1
 66 80  1
 67 68  1
 67 72  1
 67 76  1
 68 69  1
 68 70  1
 68 71  1
 72 73  1
 72 74  1
 72 75  1
 76 77  1
 76 78  1
 76 79  1
 80 81  1
 80 85  1
 80 89  1
 81 82  1
 81 83  1
 81 84  1
 85 86  1
 85 87  1
 85 88  1
 89 90  1
 89 91  1
 89 92  1
 93 94  1
 93101  1
 94 95  1
 94102  1
 95 96  1
 95 97  1
 97 98  1
 97 99  1
 99100  1
 99101  1
101106  1
102103  1
102104  1
102105  1
106107  1
106108  1
106109  1
110111  1
110112  1
112113  1
112114  1
114115  1
114116  1
116117  1
116118  1
118119  1
119120  1
120121  1
120122  1
122123  1
122124  1
124125  1
124126  1
126127  1
128129  1
128130  1
128131  1
128132  1
128161  1
128162  1
128164  1
128165  1
130164  1
131161  1
131164  1
132133  1
132134  1
132135  1
132161  1
132162  1
132163  1
135136  1
135137  1
135138  1
135155  1
135156  1
135158  1
135161  1
135163  1
136155  1
138139  1
138140  1
138141  1
138155  1
141142  1
141143  1
141144  1
141148  1
141151  1
141152  1
141155  1
142148  1
142152  1
143152  1
143155  1
144145  1
144146  1
144147  1
144148  1
144150  1
144151  1
145148  1
148149  1
148150  1
148151  1
148152  1
152153  1
152154  1
152155  1
155156  1
155157  1
155158  1
158159  1
158160  1
158161  1
161162  1
161163  1
161164  1
164165  1
164166  1
164167  1
M  END
>  <MOL_ID>
molbank-2023-M1660-s002-mod

>  <DOI>
10.3390/M1660

$$$$

File : molbank-2023-M1659-s002.mol

 71 73  0  0  0  0  0  0  0  0999 V2000
    1.6903    5.3801    7.7653 Cu     0
    1.9164    5.9979    9.4439 O      0
    2.1594    4.9359    4.9117 N      0
    0.8474    6.2005   10.3110 C      0
    0.3046    6.9507    9.9905 H      0
    1.1881    6.4032   11.2074 H      0
    0.2974    5.3904   10.3461 H      0
    0.3664    4.0132    5.6055 N      0
    1.4265    4.7502    6.0363 C      0
    1.5654    4.3243    3.8160 C      0
    1.8986    4.3142    2.9264 H      0
    0.4345    3.7513    4.2478 C      0
   -0.1936    3.2639    3.7279 H      0
   -0.7529    3.6613    6.4460 C      0
   -0.7685    2.4172    7.0694 C      0
   -1.8767    2.1221    7.8617 C      0
   -1.9231    1.2817    8.3023 H      0
   -2.8986    3.0200    8.0171 C      0
   -3.6374    2.8009    8.5727 H      0
   -2.8647    4.2256    7.3823 C      0
   -3.5912    4.8284    7.4861 H      0
   -1.7811    4.5902    6.5821 C      0
   -1.7188    5.9451    5.9263 C      0
   -0.9902    5.9182    5.2416 H      0
   -3.0118    6.3204    5.2123 C      0
   -2.8983    7.1851    4.7646 H      0
   -3.7391    6.3832    5.8651 H      0
   -3.2280    5.6344    4.5464 H      0
   -1.3485    7.0187    6.9583 C      0
   -1.2412    7.8821    6.5080 H      0
   -0.5091    6.7727    7.3992 H      0
   -2.0615    7.0866    7.6284 H      0
    0.3518    1.4259    6.9116 C      0
    0.9005    1.7168    6.1276 H      0
   -0.1670    0.0190    6.6093 C      0
   -0.7103    0.0391    5.7943 H      0
   -0.7156   -0.2944    7.3594 H      0
    0.5906   -0.5889    6.4830 H      0
    1.2550    1.4242    8.1164 C      0
    2.0627    0.9074    7.9194 H      0
    0.7847    1.0203    8.8760 H      0
    1.5026    2.3463    8.3399 H      0
    3.3990    5.6769    4.8352 C      0
    4.5908    4.9678    4.9802 C      0
    5.7755    5.6735    4.8434 C      0
    6.6062    5.2206    4.9320 H      0
    5.7607    7.0071    4.5836 C      0
    6.5846    7.4701    4.4876 H      0
    4.5867    7.6993    4.4570 C      0
    4.6104    8.6314    4.2757 H      0
    3.3425    7.0477    4.5921 C      0
    2.0373    7.7921    4.4840 C      0
    1.3205    7.2199    4.8821 H      0
    1.6585    8.0931    3.0638 C      0
    2.3812    8.5925    2.6312 H      0
    0.8374    8.6280    3.0513 H      0
    1.5074    7.2527    2.5815 H      0
    2.0677    9.1036    5.2445 C      0
    2.7109    9.7112    4.8219 H      0
    2.3359    8.9377    6.1718 H      0
    1.1764    9.5106    5.2293 H      0
    5.5176    2.6971    4.3561 C      0
    5.2100    2.8196    3.4338 H      0
    5.4790    1.7462    4.5898 H      0
    6.4401    3.0167    4.4382 H      0
    4.6188    3.4889    5.3004 C      0
    3.6887    3.1440    5.1790 H      0
    4.9927    3.2621    6.7476 C      0
    4.8990    2.3115    6.9643 H      0
    4.3985    3.7885    7.3239 H      0
    5.9201    3.5418    6.8938 H      0
  1  2  1
  1  9  1
  2  4  1
  3  9  1
  3 10  1
  3 43  1
  4  5  1
  4  6  1
  4  7  1
  8  9  1
  8 12  1
  8 14  1
 10 11  1
 10 12  1
 12 13  1
 14 15  1
 14 22  1
 15 16  1
 15 33  1
 16 17  1
 16 18  1
 18 19  1
 18 20  1
 20 21  1
 20 22  1
 22 23  1
 23 24  1
 23 25  1
 23 29  1
 25 26  1
 25 27  1
 25 28  1
 29 30  1
 29 31  1
 29 32  1
 33 34  1
 33 35  1
 33 39  1
 35 36  1
 35 37  1
 35 38  1
 39 40  1
 39 41  1
 39 42  1
 43 44  1
 43 51  1
 44 45  1
 44 66  1
 45 46  1
 45 47  1
 47 48  1
 47 49  1
 49 50  1
 49 51  1
 51 52  1
 52 53  1
 52 54  1
 52 58  1
 54 55  1
 54 56  1
 54 57  1
 58 59  1
 58 60  1
 58 61  1
 62 63  1
 62 64  1
 62 65  1
 62 66  1
 66 67  1
 66 68  1
 68 69  1
 68 70  1
 68 71  1
M  END
>  <MOL_ID>
molbank-2023-M1659-s002

>  <DOI>
10.3390/M1659

$$$$

File : molbank-2023-M1659-s002-mod.mol

 71 73  0  0  0  0  0  0  0  0999 V2000
   -1.6240    2.0866    0.5394 Cu     0
   -1.4858    2.7750    1.8650 O      0
   -1.1361    2.1405   -1.9717 N      0
   -2.0721    4.0775    1.9073 C      0
   -1.9298    4.5080    2.8986 H      0
   -1.5953    4.7149    1.1626 H      0
   -3.1382    4.0033    1.6930 H      0
   -3.2074    1.1864   -1.2625 N      0
   -1.7759    1.3293   -0.9186 C      0
   -2.1925    2.4936   -2.9489 C      0
   -2.0641    3.5177   -3.2994 H      0
   -3.5019    2.3568   -2.1327 C      0
   -3.6816    3.2500   -1.5344 H      0
   -4.0434    1.2048   -0.0548 C      0
   -5.4883    0.8692   -0.4295 C      0
   -6.3590    0.8884    0.8285 C      0
   -6.3218    1.8793    1.2810 H      0
   -5.8370   -0.1478    1.8259 C      0
   -6.4573   -0.1341    2.7221 H      0
   -4.3921    0.1879    2.2006 C      0
   -4.3549    1.1788    2.6532 H      0
   -3.5214    0.1687    0.9427 C      0
   -3.5736   -1.2222    0.3074 C      0
   -4.5848   -1.4220   -0.0471 H      0
   -2.5991   -1.2818   -0.8706 C      0
   -1.5892   -1.0726   -0.5176 H      0
   -2.6293   -2.2756   -1.3172 H      0
   -2.8844   -0.5396   -1.6161 H      0
   -3.1809   -2.2731    1.3478 C      0
   -3.2181   -3.2640    0.8952 H      0
   -2.1697   -2.0733    1.7023 H      0
   -3.8752   -2.2306    2.1870 H      0
   -6.0104    1.9053   -1.4269 C      0
   -5.5073    1.7732   -2.3848 H      0
   -7.5177    1.7201   -1.6127 C      0
   -8.0298    1.9486   -0.6780 H      0
   -7.8725    2.3912   -2.3949 H      0
   -7.7246    0.6885   -1.8976 H      0
   -5.7313    3.3121   -0.8940 C      0
   -4.6909    3.3803   -0.5759 H      0
   -5.9194    4.0426   -1.6807 H      0
   -6.3846    3.5154   -0.0455 H      0
   -0.0467    1.3978   -2.6194 C      0
    0.4358    2.1694   -3.8493 C      0
    1.5705    1.3959   -4.5240 C      0
    1.2091    0.4140   -4.8298 H      0
    2.7297    1.2288   -3.5395 C      0
    3.5380    0.6777   -4.0201 H      0
    2.2471    0.4572   -2.3096 C      0
    1.8858   -0.5247   -2.6154 H      0
    1.1125    1.2308   -1.6350 C      0
    0.6300    0.4591   -0.4051 C      0
   -0.2754    0.9250   -0.0160 H      0
    0.3304   -0.9892   -0.7969 C      0
    1.2670   -1.5280   -0.9404 H      0
   -0.2465   -1.4678   -0.0055 H      0
   -0.2428   -1.0037   -1.7239 H      0
    1.7179    0.4819    0.6705 C      0
    1.4088   -0.1367    1.5131 H      0
    2.6474    0.0923    0.2554 H      0
    1.8724    1.5063    1.0093 H      0
   -0.2006    2.9377   -6.1400 C      0
    0.3341    3.8630   -5.9257 H      0
    0.4754    2.2304   -6.6206 H      0
   -1.0388    3.1479   -6.8043 H      0
   -0.7234    2.3365   -4.8338 C      0
   -1.4732    2.9999   -4.4030 H      0
   -1.3529    0.9710   -5.1169 C      0
   -1.6125    0.4883   -4.1747 H      0
   -2.2528    1.1032   -5.7175 H      0
   -0.6417    0.3486   -5.6600 H      0
  1  2  1
  1  9  1
  2  4  1
  3  9  1
  3 10  1
  3 43  1
  4  5  1
  4  6  1
  4  7  1
  8  9  1
  8 12  1
  8 14  1
 10 11  1
 10 12  1
 12 13  1
 14 15  1
 14 22  1
 15 16  1
 15 33  1
 16 17  1
 16 18  1
 18 19  1
 18 20  1
 20 21  1
 20 22  1
 22 23  1
 23 24  1
 23 25  1
 23 29  1
 25 26  1
 25 27  1
 25 28  1
 29 30  1
 29 31  1
 29 32  1
 33 34  1
 33 35  1
 33 39  1
 35 36  1
 35 37  1
 35 38  1
 39 40  1
 39 41  1
 39 42  1
 43 44  1
 43 51  1
 44 45  1
 44 66  1
 45 46  1
 45 47  1
 47 48  1
 47 49  1
 49 50  1
 49 51  1
 51 52  1
 52 53  1
 52 54  1
 52 58  1
 54 55  1
 54 56  1
 54 57  1
 58 59  1
 58 60  1
 58 61  1
 62 63  1
 62 64  1
 62 65  1
 62 66  1
 66 67  1
 66 68  1
 68 69  1
 68 70  1
 68 71  1
M  END
>  <MOL_ID>
molbank-2023-M1659-s002-mod

>  <DOI>
10.3390/M1659

$$$$

File : molbank-2023-M1658-s003.mol

 65 66  0  0  0  0  0  0  0  0999 V2000
    7.4676    8.5348   12.3385 Cu     0
    7.8791    3.3091    8.6368 S      0
    8.0065    3.1014    7.2033 O      0
    8.7300    2.4037    9.4014 O      0
    6.4988    3.3055    9.0880 O      0
    9.3571    9.8386   11.9212 O      0
    6.3687   10.1389   12.0190 O      0
    7.3942    8.2290   10.2905 N      0
    4.4865   11.3631   12.2509 N      0
    8.2119    7.2094    9.6979 C      0
    9.5395    7.4835    9.3714 C      0
    9.8823    8.3368    9.5080 H      0
   10.3518    6.4882    8.8434 C      0
   11.2381    6.6776    8.6357 H      0
    9.8489    5.2126    8.6240 C      0
   10.3911    4.5465    8.2680 H      0
    8.5136    4.9440    8.9463 C      0
    7.6965    5.9286    9.4901 C      0
    6.8148    5.7362    9.7141 H      0
    5.1368   10.2216   12.2024 C      0
    4.6542    9.4344   12.3101 H      0
    3.0605   11.3675   12.5482 C      0
    2.7260   10.4679   12.5285 H      0
    2.5989   11.8950   11.8918 H      0
    2.9162   11.7439   13.4193 H      0
    5.1810   12.6221   12.1164 C      0
    5.9814   12.4932   11.6031 H      0
    5.4090   12.9567   12.9862 H      0
    4.6133   13.2545   11.6697 H      0
    7.6289    9.0042   10.0065 H      0
    6.4593    8.0910   10.1792 H      0
   10.0309    9.9686   12.3631 H      0
    9.2165   10.3783   11.3020 H      0
    7.0562   13.7605   16.0401 S      0
    6.9288   13.9682   17.4736 O      0
    6.2053   14.6659   15.2755 O      0
    8.4365   13.7641   15.5889 O      0
    5.5781    7.2310   12.7558 O      0
    8.5665    6.9307   12.6579 O      0
    7.5411    8.8406   14.3864 N      0
   10.4488    5.7065   12.4261 N      0
    6.7234    9.8602   14.9790 C      0
    5.3958    9.5861   15.3055 C      0
    5.0529    8.7328   15.1689 H      0
    4.5835   10.5814   15.8336 C      0
    3.6972   10.3920   16.0412 H      0
    5.0864   11.8570   16.0530 C      0
    4.5442   12.5231   16.4089 H      0
    6.4217   12.1256   15.7307 C      0
    7.2388   11.1410   15.1868 C      0
    8.1205   11.3334   14.9629 H      0
    9.7985    6.8480   12.4746 C      0
   10.2811    7.6352   12.3669 H      0
   11.8748    5.7021   12.1287 C      0
   12.2093    6.6017   12.1485 H      0
   12.3364    5.1746   12.7851 H      0
   12.0191    5.3257   11.2576 H      0
    9.7543    4.4475   12.5606 C      0
    8.9538    4.5764   13.0738 H      0
    9.5263    4.1129   11.6907 H      0
   10.3220    3.8151   13.0072 H      0
    7.3064    8.0654   14.6704 H      0
    8.4760    8.9786   14.4977 H      0
    4.9044    7.1010   12.3138 H      0
    5.7188    6.6913   13.3749 H      0
  1  6  1
  1  7  1
  1  8  1
  1 38  1
  1 39  1
  1 40  1
  2  3  1
  2  4  1
  2  5  1
  2 17  1
  6 32  1
  6 33  1
  7 20  1
  8 10  1
  8 30  1
  8 31  1
  9 20  1
  9 22  1
  9 26  1
 10 11  1
 10 18  1
 11 12  1
 11 13  1
 13 14  1
 13 15  1
 15 16  1
 15 17  1
 17 18  1
 18 19  1
 20 21  1
 22 23  1
 22 24  1
 22 25  1
 26 27  1
 26 28  1
 26 29  1
 34 35  1
 34 36  1
 34 37  1
 34 49  1
 38 64  1
 38 65  1
 39 52  1
 40 42  1
 40 62  1
 40 63  1
 41 52  1
 41 54  1
 41 58  1
 42 43  1
 42 50  1
 43 44  1
 43 45  1
 45 46  1
 45 47  1
 47 48  1
 47 49  1
 49 50  1
 50 51  1
 52 53  1
 54 55  1
 54 56  1
 54 57  1
 58 59  1
 58 60  1
 58 61  1
M  END
>  <MOL_ID>
molbank-2023-M1658-s003

>  <DOI>
10.3390/M1658

$$$$

File : molbank-2023-M1658-s003-mod.mol

 65 66  0  0  0  0  0  0  0  0999 V2000
    3.0851   -4.5807    3.7554 Cu     0
   -0.1785    0.8993    2.1271 S      0
    0.4981    2.3067    1.5639 O      0
   -0.8551   -0.5080    2.6902 O      0
   -0.9771    1.7544    3.3046 O      0
    2.9265   -4.5672    2.2638 O      0
    4.5549   -4.3239    3.6014 O      0
    2.8159   -3.0142    3.7981 N      0
    6.6191   -3.8599    4.6611 N      0
    2.5620   -1.5364    3.8385 C      0
    3.7931   -0.7931    3.3168 C      0
    3.8855   -0.9524    2.2425 H      0
    3.6442    0.7030    3.5995 C      0
    4.2147    1.2702    2.8640 H      0
    2.1679    1.0947    3.5121 C      0
    2.0868    2.1463    3.2370 H      0
    1.4735    0.2357    2.4536 C      0
    1.3541   -1.2026    2.9610 C      0
    1.3217   -1.8857    2.1122 H      0
    5.1601   -3.7093    4.7407 C      0
    4.9047   -2.6498    4.7605 H      0
    7.2051   -2.8482    3.7718 C      0
    6.9768   -1.8530    4.1534 H      0
    8.2861   -2.9825    3.7310 H      0
    6.7873   -2.9583    2.7711 H      0
    7.2279   -3.8028    5.9968 C      0
    6.8267   -4.6069    6.6137 H      0
    8.3083   -3.9169    5.9089 H      0
    7.0004   -2.8422    6.4590 H      0
    3.5455   -2.9111    4.6148 H      0
    1.7567   -3.2025    4.0274 H      0
    2.8197   -4.5582    1.2595 H      0
    2.6631   -5.5421    2.2830 H      0
    2.6707  -10.5749    1.0663 S      0
    2.1145  -11.9414    1.8272 O      0
    3.2270   -9.2084    0.3055 O      0
    1.3309  -10.5752    0.0863 O      0
    3.2437   -4.5942    5.2469 O      0
    1.6153   -4.8375    3.9093 O      0
    3.3543   -6.1472    3.7126 N      0
   -0.4808   -5.2259    2.8821 N      0
    3.6082   -7.6250    3.6723 C      0
    2.9800   -8.2840    4.9017 C      0
    1.8941   -8.2636    4.8097 H      0
    3.4560   -9.7344    5.0029 C      0
    2.7073  -10.3265    5.5292 H      0
    3.6608  -10.3038    3.5978 C      0
    3.5275  -11.3854    3.6212 H      0
    2.6392   -9.6848    2.6420 C      0
    2.9881   -8.2144    2.4040 C      0
    2.0827   -7.6624    2.1520 H      0
    0.8661   -4.6670    2.7045 C      0
    0.7908   -3.6050    2.4707 H      0
   -1.3541   -4.2800    3.5896 C      0
   -1.4317   -3.3573    3.0146 H      0
   -2.3449   -4.7189    3.7077 H      0
   -0.9339   -4.0621    4.5714 H      0
   -1.0633   -5.6158    1.5912 C      0
   -0.4317   -6.3690    1.1202 H      0
   -2.0602   -6.0264    1.7517 H      0
   -1.1304   -4.7415    0.9438 H      0
    3.8935   -6.0806    4.6691 H      0
    2.2702   -6.3332    3.7042 H      0
    3.3505   -4.6032    6.2512 H      0
    2.7424   -3.7195    5.3081 H      0
  1  6  1
  1  7  1
  1  8  1
  1 38  1
  1 39  1
  1 40  1
  2  3  1
  2  4  1
  2  5  1
  2 17  1
  6 32  1
  6 33  1
  7 20  1
  8 10  1
  8 30  1
  8 31  1
  9 20  1
  9 22  1
  9 26  1
 10 11  1
 10 18  1
 11 12  1
 11 13  1
 13 14  1
 13 15  1
 15 16  1
 15 17  1
 17 18  1
 18 19  1
 20 21  1
 22 23  1
 22 24  1
 22 25  1
 26 27  1
 26 28  1
 26 29  1
 34 35  1
 34 36  1
 34 37  1
 34 49  1
 38 64  1
 38 65  1
 39 52  1
 40 42  1
 40 62  1
 40 63  1
 41 52  1
 41 54  1
 41 58  1
 42 43  1
 42 50  1
 43 44  1
 43 45  1
 45 46  1
 45 47  1
 47 48  1
 47 49  1
 49 50  1
 50 51  1
 52 53  1
 54 55  1
 54 56  1
 54 57  1
 58 59  1
 58 60  1
 58 61  1
M  END
>  <MOL_ID>
molbank-2023-M1658-s003-mod

>  <DOI>
10.3390/M1658

$$$$

File : molbank-2023-M1657-s002.mol

 29 32  0  0  0  0  0  0  0  0999 V2000
   29.2990   -9.7243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.9648   -9.7243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.2976   -9.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9634   -9.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3547   -8.6091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9879   -8.8148    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.9879   -9.4806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.3547   -9.6863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.5265   -8.4235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1347   -8.6943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6733   -8.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6037   -7.6409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9955   -7.3701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4569   -7.7614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9648   -8.5712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.9661  -10.3008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3004  -10.3008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9091   -9.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2759   -9.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2759  -10.6337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9091  -10.8394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6994  -10.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1228  -10.6337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1228   -9.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6994   -9.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1423   -7.2496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.1423   -7.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1490   -7.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2990  -10.8774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  0
  4  3  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  4  1  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 12 26  1  0
  5 28  1  0
  3 15  2  0
 16  1  2  0
 16 29  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 17  1  0
 22 20  1  0
 23 22  2  0
 24 23  1  0
 25 24  2  0
 19 25  1  0
 26 27  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  26  27
M  SBL   1  1  16
M  SMT   1 ^OMe
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  1  28
M  SBL   2  1  17
M  SMT   2 ^Me
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  1  29
M  SBL   3  1  20
M  SMT   3 ^Me
M  END
>  <MOL_ID>
molbank-2023-M1657-s002

>  <DOI>
10.3390/M1657

$$$$

File : molbank-2023-M1657-s002-mod.mol

 29 32  0  0  0  0  0  0  0  0999 V2000
   -5.5189    3.4527   -0.0397 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9156    3.3621    0.0213 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6648    4.4824    0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1349    4.3870    0.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0049    5.4410    0.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2492    4.9202    0.1395 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1025    3.5266    0.1864 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8462    3.2484    0.1403 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4558    5.6358    0.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6316    6.7269   -0.6786 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8190    7.4308   -0.6565 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8369    7.0476    0.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6617    5.9572    1.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4765    5.2496    1.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1282    5.5722   -0.0544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7958    2.3715   -0.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3338    2.4664   -0.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6274    3.6258   -0.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2170    3.2385   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2061    1.8324   -0.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4869    1.4168   -0.0867 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0112    1.1637   -0.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1871    1.8802   -0.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1705    3.2667   -0.3069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0154    3.9461   -0.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0059    7.7409    0.2266 O   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0103    7.2911    1.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6452    6.9028   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4606    1.0214    0.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  0
  4  3  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  4  1  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 12 26  1  0
  5 28  1  0
  3 15  2  0
 16  1  2  0
 16 29  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 17  1  0
 22 20  1  0
 23 22  2  0
 24 23  1  0
 25 24  2  0
 19 25  1  0
 26 27  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  26  27
M  SBL   1  1  16
M  SMT   1 ^OMe
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  1  28
M  SBL   2  1  17
M  SMT   2 ^Me
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  1  29
M  SBL   3  1  20
M  SMT   3 ^Me
M  END
>  <MOL_ID>
molbank-2023-M1657-s002-mod

>  <DOI>
10.3390/M1657

$$$$

File : molbank-2023-M1656-s002.mol

 26 28  0  0  0  0  0  0  0  0999 V2000
   28.1108  -11.6306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4829  -11.9931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8551  -11.6306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2272  -11.9931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5994  -11.6306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9715  -11.9931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3437  -11.6306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7158  -11.9931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9715  -12.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3437  -13.0805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5994  -13.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2272  -12.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1108  -10.9056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.8595  -11.9857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.7139  -11.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7139  -10.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3417  -10.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9696  -10.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9696  -11.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3417  -11.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5974  -11.9479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.2253  -11.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2253  -10.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5974  -10.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8509  -11.9467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.0860  -10.4980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  6  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
  4 12  2  0
  1 13  2  0
 14  1  1  0
 15 14  1  0
 16 15  2  0
 17 16  1  0
 18 17  2  0
 19 18  1  0
 20 19  2  0
 15 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 18  1  0
 22 25  2  0
 16 26  1  0
M  END
>  <MOL_ID>
molbank-2023-M1656-s002

>  <DOI>
10.3390/M1656

$$$$

File : molbank-2023-M1656-s002-mod.mol

 26 28  0  0  0  0  0  0  0  0999 V2000
    4.8200    4.0020    0.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5985    3.2828    0.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4254    3.9451    0.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1591    3.1996    0.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0579    3.8840    0.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2441    3.1780    0.3054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4279    3.8393    0.4089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3690    5.2639    0.5042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2291    1.7869    0.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3979    1.0951    0.2072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0228    1.1070    0.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1659    1.8035    0.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8120    5.2156    0.1515 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9917    3.3404   -0.0349 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1300    4.0730   -0.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7769    4.5285    1.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9330    5.2723    0.9042 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4558    5.5692   -0.3599 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8032    5.1098   -1.5188 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6438    4.3580   -1.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3123    5.4004   -2.7361 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4350    6.1226   -2.8721 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1396    6.6143   -1.7539 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6819    6.3576   -0.5010 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8561    6.3599   -3.9901 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2645    4.2365    2.2319 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  6  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
  4 12  2  0
  1 13  2  0
 14  1  1  0
 15 14  1  0
 16 15  2  0
 17 16  1  0
 18 17  2  0
 19 18  1  0
 20 19  2  0
 15 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 18  1  0
 22 25  2  0
 16 26  1  0
M  END
>  <MOL_ID>
molbank-2023-M1656-s002-mod

>  <DOI>
10.3390/M1656

$$$$

File : molbank-2023-M1655-s002.mol

 59 65  0  0  1  0  0  0  0  0999 V2000
   -1.6497    1.6886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9294    0.5705    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9824    2.5866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3438    2.8282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5229   -0.1233    0.0000 Cu  0  0  0  0  0  0  0  0  0  0  0  0
    0.9167    1.4532    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0173   -1.4840    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9184    0.4257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0009   -1.4079    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4827    3.4838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1405    4.2345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6194    4.9062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4425    4.8679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7867    4.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3058    3.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6927   -0.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9792   -2.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6901   -2.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9039   -2.9205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5777   -3.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3268   -3.0509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4021   -2.2294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7283   -1.7534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4628   -1.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1041   -0.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9753    0.0562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2052    0.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5639   -0.1669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8908   -2.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6678   -3.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2443   -3.7735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0436   -3.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2665   -2.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6315    0.4575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8411   -3.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0510   -4.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3490   -1.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7214   -0.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6022   -0.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1106   -1.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7382   -1.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8574   -1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1198   -2.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9453   -2.5859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8828   -2.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5360   -2.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4262   -3.4218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6632   -3.7356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0100   -3.2317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6913   -2.9382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7592   -3.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0810   -4.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3351   -3.8780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2672   -3.0558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8411   -0.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9531   -3.7317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1458   -4.9062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8145    1.9085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9163    2.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 58 59  1  0
  1 58  1  0
  1  3  1  0
  3  4  1  0
  1  2  2  0
  5  6  1  0
  5  7  1  0
  8  5  1  6
  5  9  1  1
  4  6  1  6
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  3 10  1  0
  9 16  1  0
  9 17  1  0
  9 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 17  1  0
 16 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 16  1  0
 18 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 18  1  0
 26 34  1  0
 21 35  1  0
 31 36  1  0
  7 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 37  1  0
  7 43  1  0
  7 44  1  0
 43 45  2  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 49 43  1  0
 44 50  2  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  2  0
 54 44  1  0
 40 55  1  0
 47 56  1  0
 52 57  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  58  59
M  SBL   1  1   2
M  SMT   1 ^OMe
M  SBV   1   2    1.1648   -0.2198
M  END
>  <MOL_ID>
molbank-2023-M1655-s002

>  <DOI>
10.3390/M1655

$$$$

File : molbank-2023-M1655-s002-mod.mol

 59 65  0  0  1  0  0  0  0  0999 V2000
   -2.5965   -1.8421    3.5623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1336   -2.1622    4.2449 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5039   -1.3544    2.3093 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5223   -1.0750    1.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6100   -0.1833    0.5899 Cu  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1748   -0.6914    1.3359 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.3860    0.4965   -1.2347 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.5936   -1.5079    0.5664 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4147    1.2082    1.7114 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6561   -1.2037    1.5305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7191   -0.4432    2.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8529   -0.2917    1.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9308   -0.8964   -0.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8741   -1.6542   -0.4854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7373   -1.8094    0.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4038   -0.0944    2.6180 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1825    2.5358    2.7814 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7173    1.6918    2.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2016    2.2135    3.6580 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7691    3.1949    4.4489 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3178    4.4987    4.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2993    4.8212    3.4858 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7348    3.8406    2.6917 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8085   -0.8451    3.6145 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5396   -1.8079    4.2847 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8659   -2.0205    3.9581 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4609   -1.2705    2.9609 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7286   -0.3106    2.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5319    2.0117    3.6613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7228    2.3691    4.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7921    2.4070    3.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6066    2.0880    1.9107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3509    1.7348    1.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6632   -3.0696    4.6894 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9358    5.5684    5.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1602    2.7957    3.7411 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1841    0.1283   -1.5926 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5693   -1.1489   -1.9550 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8985   -1.4210   -2.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8425   -0.4159   -2.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4572    0.8615   -1.7607 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1274    1.1347   -1.5004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1723    1.1451   -2.9756 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0826   -0.8045   -1.5594 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5463    0.3658   -4.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3884    0.8453   -5.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8560    2.1039   -5.5493 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4811    2.8829   -4.4706 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6350    2.4017   -3.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7663   -0.6770   -2.6429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7299   -1.6387   -2.8829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8442   -2.7281   -2.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9946   -2.8561   -0.9567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0283   -1.8966   -0.7192 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2917   -0.7129   -2.4096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6847    2.6271   -6.9522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8952   -3.7760   -2.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4793   -2.0725    4.2801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6547   -2.5980    5.6222 C   0  0  0  0  0  0  0  0  0  0  0  0
 58 59  1  0
  1 58  1  0
  1  3  1  0
  3  4  1  0
  1  2  2  0
  5  6  1  0
  5  7  1  0
  8  5  1  0
  5  9  1  0
  4  6  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  3 10  1  0
  9 16  1  0
  9 17  1  0
  9 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 17  1  0
 16 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 16  1  0
 18 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 18  1  0
 26 34  1  0
 21 35  1  0
 31 36  1  0
  7 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 37  1  0
  7 43  1  0
  7 44  1  0
 43 45  2  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 49 43  1  0
 44 50  2  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  2  0
 54 44  1  0
 40 55  1  0
 47 56  1  0
 52 57  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  58  59
M  SBL   1  1   2
M  SMT   1 ^OMe
M  SBV   1   2    1.1648   -0.2198
M  END
>  <MOL_ID>
molbank-2023-M1655-s002-mod

>  <DOI>
10.3390/M1655

$$$$

File : molbank-2023-M1654-s001.mol

  8  8  0  0  0  0  0  0  0  0999 V2000
    0.0758   -0.1127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0758   -0.9377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8604   -1.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3453   -0.5252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8604    0.1422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5917    0.3722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3453    0.0366    0.0000 D   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5054    1.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  1  1  0
  1  6  1  0
  6  7  1  0
  6  8  2  0
M  END
>  <MOL_ID>
molbank-2023-M1654-s001

>  <DOI>
10.3390/M1654

$$$$

File : molbank-2023-M1654-s001-mod.mol

  8  8  0  0  0  0  0  0  0  0999 V2000
    1.2813   -0.4358   -0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1009    0.6752   -0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2565    1.7933   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0161    1.3341    0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7054   -1.7838   -0.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7597   -2.0181   -0.0347 D   0  0  0  0  0  0  0  0  0  0  0  0
    0.8845   -2.6787   -0.0212 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  1  1  0
  1  6  1  0
  6  7  1  0
  6  8  2  0
M  END
>  <MOL_ID>
molbank-2023-M1654-s001-mod

>  <DOI>
10.3390/M1654

$$$$

File : molbank-2023-M1653-s003.mol

 30 33  0  0  0  0  0  0  0  0999 V2000
   -1.0959   -1.2515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0959   -2.0765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3815   -2.4890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3330   -2.0765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3330   -1.2515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3815   -0.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0474   -2.4890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7618   -2.0765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7618   -1.2515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0474   -0.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1678   -3.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8343   -3.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3815   -0.0140    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1784   -0.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7940    0.7004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0474   -0.0140    0.0000 Sb  0  0  0  0  0  0  0  0  0  0  0  0
    1.6308    0.5693    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0474    0.8110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7619    1.2235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7619    2.0485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0474    2.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3329    2.0485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3329    1.2235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0474    3.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3815    1.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6190    0.7004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7619    0.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3918   -1.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3329    0.3985    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7619   -0.4265    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
 10  5  1  0        0
  3 11  1  0        0
  7 12  1  0        0
 11 12  1  0        0
  6 13  1  0        0
 13 14  1  0        0
 13 15  1  0        0
 10 16  1  0        0
 16 17  1  0        0
 16 18  1  0        0
 18 19  2  0        0
 19 20  1  0        0
 20 21  2  0        0
 21 22  1  0        0
 22 23  2  0        0
 23 18  1  0        0
 21 24  1  0        0
 15 25  1  0        0
 15 26  1  0        0
 14 27  1  0        0
 14 28  1  0        0
 16 29  1  0        0
 16 30  1  0        0
M  END
>  <MOL_ID>
molbank-2023-M1653-s003

>  <DOI>
10.3390/M1653

$$$$

File : molbank-2023-M1653-s003-mod.mol

 30 33  0  0  0  0  0  0  0  0999 V2000
   -0.5837    1.2239    0.8474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7085   -0.1615    0.9035 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3988   -0.9583    0.9060 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6497   -0.3508    0.8519 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8188    1.0431    0.7943 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6556    1.8495    0.7923 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7231   -1.2363    0.8597 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9810   -0.7167    0.8102 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1710    0.6652    0.7535 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1256    1.5451    0.7437 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6235   -2.4507    0.9568 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1564   -2.6334    0.9264 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7800    3.6577    0.7189 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0372    4.0298   -0.8676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4841    4.1739    1.9267 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4870    3.7031    0.6529 Sb  0  0  0  0  0  0  0  0  0  0  0  0
    5.8540    3.3084    0.6920 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8484    5.8612    0.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7839    6.7424    0.5978 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0121    8.1046    0.5404 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3047    8.5856    0.4476 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3692    7.7044    0.4128 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    6.3424    0.4745 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5533   10.0706    0.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3352    3.3474    3.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3012    5.6573    2.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5276    3.7001   -0.7632 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1351    5.5146   -1.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3227    3.8099   -1.4431 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2843    3.9912    2.7097 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
 10  5  1  0        0
  3 11  1  0        0
  7 12  1  0        0
 11 12  1  0        0
  6 13  1  0        0
 13 14  1  0        0
 13 15  1  0        0
 10 16  1  0        0
 16 17  1  0        0
 16 18  1  0        0
 18 19  2  0        0
 19 20  1  0        0
 20 21  2  0        0
 21 22  1  0        0
 22 23  2  0        0
 23 18  1  0        0
 21 24  1  0        0
 15 25  1  0        0
 15 26  1  0        0
 14 27  1  0        0
 14 28  1  0        0
 16 29  1  0        0
 16 30  1  0        0
M  END
>  <MOL_ID>
molbank-2023-M1653-s003-mod

>  <DOI>
10.3390/M1653

$$$$

File : molbank-2023-M1653-s002.mol

 28 31  0  0  0  0  0  0  0  0999 V2000
   -1.3500   -1.2515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3500   -2.0765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6355   -2.4890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0789   -2.0765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0789   -1.2515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6355   -0.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7933   -2.4890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5078   -2.0765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5078   -1.2515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7933   -0.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4218   -3.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5802   -3.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6355   -0.0140    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4325   -0.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0480    0.7004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7933   -0.0140    0.0000 Sb  0  0  0  0  0  0  0  0  0  0  0  0
    2.0159   -0.0140    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7933    0.8110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5078    1.2235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5078    2.0485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7933    2.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0789    2.0485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0789    1.2235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7933    3.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6355    1.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8730    0.7004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0159    0.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6458   -1.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
 10  5  1  0        0
  3 11  1  0        0
  7 12  1  0        0
 11 12  1  0        0
  6 13  1  0        0
 13 14  1  0        0
 13 15  1  0        0
 10 16  1  0        0
 16 17  1  0        0
 16 18  1  0        0
 18 19  2  0        0
 19 20  1  0        0
 20 21  2  0        0
 21 22  1  0        0
 22 23  2  0        0
 23 18  1  0        0
 21 24  1  0        0
 15 25  1  0        0
 15 26  1  0        0
 14 27  1  0        0
 14 28  1  0        0
M  END
>  <MOL_ID>
molbank-2023-M1653-s002

>  <DOI>
10.3390/M1653

$$$$

File : molbank-2023-M1653-s002-mod.mol

 28 31  0  0  0  0  0  0  0  0999 V2000
    6.9510    2.0730   -2.7391 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3292    1.9580   -4.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0954    0.8049   -4.7644 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4720   -0.2475   -4.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0746   -0.1718   -2.7549 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3272    1.0345   -2.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2735   -1.3845   -4.8780 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6695   -2.4583   -4.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2720   -2.4059   -2.9604 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4556   -1.2936   -2.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3650    0.3501   -6.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8227   -1.0936   -6.2533 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8470    1.2205   -0.3196 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.9109    2.5981    0.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2200    2.0306   -0.4601 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8018   -1.2681   -0.0983 Sb  0  0  0  0  0  0  0  0  0  0  0  0
    2.7641   -2.5175    0.1176 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.3488   -2.1712    1.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3829   -1.3947    1.6498 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3594   -1.9647    2.4451 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3017   -3.3113    2.7520 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2673   -4.0878    2.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2909   -3.5177    1.4689 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3699   -3.9342    3.6134 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3685    3.3422   -1.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2527    1.1069   -1.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6393    2.9030    1.6966 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3798    2.2086    0.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
 10  5  1  0        0
  3 11  1  0        0
  7 12  1  0        0
 11 12  1  0        0
  6 13  1  0        0
 13 14  1  0        0
 13 15  1  0        0
 10 16  1  0        0
 16 17  1  0        0
 16 18  1  0        0
 18 19  2  0        0
 19 20  1  0        0
 20 21  2  0        0
 21 22  1  0        0
 22 23  2  0        0
 23 18  1  0        0
 21 24  1  0        0
 15 25  1  0        0
 15 26  1  0        0
 14 27  1  0        0
 14 28  1  0        0
M  END
>  <MOL_ID>
molbank-2023-M1653-s002-mod

>  <DOI>
10.3390/M1653

$$$$

File : molbank-2023-M1652-s002.mol

 42 46  0  0  0  0  0  0  0  0999 V2000
   -2.5006   -0.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -1.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -2.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -2.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.4797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -2.9547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -1.7172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    0.7578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.5828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -2.9547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -0.4797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5963   -2.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6773   -2.5052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1494   -2.7728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3558   -3.1202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6732   -3.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4632   -3.7097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1465   -2.7359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3035   -4.3965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2006   -3.3982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8744    1.7890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7371    2.7852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3505    2.4632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7054    2.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9871    3.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3994    3.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0158    3.8852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9678    4.3965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9306    3.6723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8609    3.0558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0889    1.4870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  5  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  7 17  2  0
 12 18  1  0
 14 19  1  0
 15 20  1  0
  3 21  1  0
  1 22  1  0
 23 24  1  0
 23 25  1  1
 24 26  1  0
 25 27  1  1
 26 28  1  0
 28 27  1  1
 25 29  1  0
 27 30  1  0
 28 31  1  0
 23 18  1  0
 20 32  1  0
 32 33  1  0
 32 34  1  1
 34 35  1  1
 36 35  1  1
 36 37  1  0
 37 33  1  0
 37 38  1  0
 38 39  1  0
 36 40  1  0
 35 41  1  0
 34 42  1  0
M  END
>  <MOL_ID>
molbank-2023-M1652-s002

>  <DOI>
10.3390/M1652

$$$$

File : molbank-2023-M1652-s002-mod.mol

 42 46  0  0  0  0  0  0  0  0999 V2000
   -1.4093    7.5592   -0.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2590    8.3342   -0.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9810    7.7287    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678    6.3314    0.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0968    5.5502   -0.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3304    6.1748   -0.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3682    5.6461    0.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3613    4.2327    0.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1768    3.5674    0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0021    4.2034   -0.0835 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1899    2.0949    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0163    1.3802    0.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0025   -0.0042    0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2104   -0.6827   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4130    0.0241   -0.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4060    1.4037   -0.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4112    6.2745    0.1978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2001    2.0445    0.0619 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2235   -2.0410   -0.0205 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5951   -0.6486   -0.0800 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1052    8.4835    0.1094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6215    8.1636   -0.2599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3886    1.2514    0.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4969    0.5197   -1.1379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6081    2.1635    0.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6434   -0.3302   -1.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8809    1.3121    0.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9133    0.5183   -1.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6364    3.1112   -0.8275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0271    2.1624    0.2771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9770    1.4214   -2.2104 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7882    0.1374   -0.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8388    0.8817   -1.3280 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0083   -0.7834   -0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2829    0.0611   -0.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2537    0.8689   -1.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9855    1.7258   -1.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9187    2.4908   -2.7724 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7975    3.3766   -2.7544 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4035    1.7150   -1.4820 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4259   -0.7965   -0.1121 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9763   -1.7194   -1.1035 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  5  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  7 17  2  0
 12 18  1  0
 14 19  1  0
 15 20  1  0
  3 21  1  0
  1 22  1  0
 23 24  1  0
 23 25  1  0
 24 26  1  0
 25 27  1  0
 26 28  1  0
 28 27  1  0
 25 29  1  0
 27 30  1  0
 28 31  1  0
 23 18  1  0
 20 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 36 35  1  0
 36 37  1  0
 37 33  1  0
 37 38  1  0
 38 39  1  0
 36 40  1  0
 35 41  1  0
 34 42  1  0
M  END
>  <MOL_ID>
molbank-2023-M1652-s002-mod

>  <DOI>
10.3390/M1652

$$$$

File : molbank-2023-M1651-s002.mol

 23 23  0  0  0  0  0  0  0  0999 V2000
   27.8020   -6.5964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.4445   -6.2254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0870   -6.5964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7294   -6.2254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7294   -5.4836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.3719   -6.5964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3719   -7.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7272   -7.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7272   -8.4549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0144   -6.2254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.6569   -6.5964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2993   -6.2254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.6569   -7.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9150   -7.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2859   -7.9807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3734   -7.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4111   -8.2711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.9963   -7.1272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.0870   -7.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4423   -7.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4423   -8.4549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4135   -5.4836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.4135   -5.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2 22  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  6 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 13  1  0
 13 16  1  0
 16 17  1  0
 16 18  2  0
  3 19  1  0
 19 20  1  0
 20 21  1  0
 22 23  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  22  23
M  SBL   1  1   2
M  SMT   1 ^OCH3
M  END
>  <MOL_ID>
molbank-2023-M1651-s002

>  <DOI>
10.3390/M1651

$$$$

File : molbank-2023-M1651-s002-mod.mol

 23 23  0  0  0  0  0  0  0  0999 V2000
    2.6722   -0.5631    0.7996 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0278   -0.2149   -0.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4186    1.0074   -0.9385 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4011    1.6074   -0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7187    2.5062    0.7387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0127    1.0858    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7527    1.5927   -1.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1465    0.9639   -1.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8865    1.4708   -2.5256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6923    1.5541    1.2026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6547    0.7648    1.7052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9205   -0.2827    1.1648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4038    1.1851    2.9434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4877    0.2412    3.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1629    0.3803    4.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6416    2.6662    3.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7228    3.5396    2.6465 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6592    3.0675    3.6010 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5162    2.0341   -1.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4812    1.4711   -2.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5788    2.4979   -2.5562 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9654   -0.9168   -0.9571 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -2.0826   -0.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2 22  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  6 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 13  1  0
 13 16  1  0
 16 17  1  0
 16 18  2  0
  3 19  1  0
 19 20  1  0
 20 21  1  0
 22 23  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  22  23
M  SBL   1  1   2
M  SMT   1 ^OCH3
M  END
>  <MOL_ID>
molbank-2023-M1651-s002-mod

>  <DOI>
10.3390/M1651

$$$$

File : molbank-2023-M1649-s002.mol

 11 12  0  0  0  0  0  0  0  0999 V2000
   -1.3492    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3492   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6348   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0797   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0797    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6348    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8643   -0.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3492    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8643    0.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6348    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6348   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  2  0
  7  8  1  0
  8  9  1  0
  9  5  2  0
  6 10  2  0
  3 11  2  0
M  END
>  <MOL_ID>
molbank-2023-M1649-s002

>  <DOI>
10.3390/M1649

$$$$

File : molbank-2023-M1649-s002-mod.mol

 11 12  0  0  0  0  0  0  0  0999 V2000
    2.4369    0.0740   -0.0208 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4180    1.4671   -0.0132 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2759    2.1850    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0180    1.4787    0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3147   -0.6748   -0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2863    1.7513    0.0287 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9162    0.7114    0.0248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2584   -0.3111    0.0128 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3851   -1.8877   -0.0209 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3133    3.3994    0.0076 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  2  0
  7  8  1  0
  8  9  1  0
  9  5  2  0
  6 10  2  0
  3 11  2  0
M  END
>  <MOL_ID>
molbank-2023-M1649-s002-mod

>  <DOI>
10.3390/M1649

$$$$

File : molbank-2023-M1648-s002.mol

 27 30  0  0  0  0  0  0  0  0999 V2000
   28.5401  -10.1477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.9309  -10.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1637  -11.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9167  -11.3064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.1493  -10.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8655  -10.3576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.3980  -10.8901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2031  -11.6174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7355  -12.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4629  -11.9550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6578  -11.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1253  -10.6952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3202   -9.9678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2148  -10.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0582   -9.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3421   -9.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7825   -9.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9390  -10.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6552  -10.8614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0663   -9.6595    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   28.5401   -9.3947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1923   -9.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1923   -8.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5401   -7.8886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8880   -8.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8880   -9.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8444   -9.3947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 12 13  1  0
  2 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 17 20  1  0
  1 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 22 27  1  0
M  END
>  <MOL_ID>
molbank-2023-M1648-s002

>  <DOI>
10.3390/M1648

$$$$

File : molbank-2023-M1648-s002-mod.mol

 27 30  0  0  0  0  0  0  0  0999 V2000
   -3.5875    5.9759    0.2791 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1572    7.2902    0.3613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8006    7.2601    0.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4153    5.9829    0.1679 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4715    5.2021    0.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4542    3.8230    0.0451 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2358    3.1387    0.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0500    3.8219    0.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1524    3.1425    0.2442 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1766    1.7839   -0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0023    1.1004   -0.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2074    1.7744   -0.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4908    1.0302   -0.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0073    8.4905    0.5040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4345    9.7633    0.4693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2334   10.8798    0.6026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6008   10.7403    0.7705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1749    9.4806    0.8057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3873    8.3566    0.6682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5995   12.1503    0.9381 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.9150    5.5277    0.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6401    5.4062   -0.8625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9466    4.9593   -0.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5357    4.6435    0.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8177    4.7689    1.5612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5094    5.2098    1.5290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0007    5.7561   -2.1815 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 12 13  1  0
  2 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 17 20  1  0
  1 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 22 27  1  0
M  END
>  <MOL_ID>
molbank-2023-M1648-s002-mod

>  <DOI>
10.3390/M1648

$$$$

File : molbank-2023-M1647-s003.mol

 45 48  0  0  0  0  0  0  0  0999 V2000
   -0.4348   -2.0102   15.6110 O      0
    1.6375   -3.2031    6.0502 N      0
    0.1872   -2.6675   13.1472 O      0
    0.1396   -3.0943   14.0243 H      0
   -0.6479    0.8393   12.7330 O      0
    0.4028   -1.7890   10.5254 O      0
   -0.9294    0.2629   15.0542 C      0
    0.4303   -0.2774    8.8346 C      0
   -0.1916   -1.3982   13.3873 C      0
   -0.9716    1.1842   14.0035 C      0
   -0.5211   -1.1066   14.7727 C      0
   -1.2802    0.6919   16.3432 C      0
   -1.2424   -0.0324   17.1448 H      0
   -1.6929    2.9074   15.4983 C      0
   -1.9889    3.9328   15.6738 H      0
   -1.3528    2.5095   14.2204 C      0
   -1.3747    3.1961   13.3860 H      0
    0.6372   -1.6168    9.1956 C      0
   -0.2602   -0.4361   12.4193 C      0
    0.0412    0.3908   10.0333 C      0
   -0.2033    1.4301   10.1633 H      0
   -1.6583    1.9988   16.5653 C      0
   -1.9282    2.3260   17.5598 H      0
    0.0406   -0.5544   11.0206 C      0
    0.6433    0.0685    7.4951 C      0
    0.4947    1.0841    7.1527 H      0
    1.0357   -2.6120    8.3270 C      0
    1.0386   -0.9017    6.5981 C      0
    2.0379   -2.8413    4.6973 C      0
    0.8881   -2.8112    3.6878 C      0
    1.2615   -2.5590    2.6935 H      0
    0.1355   -2.0747    3.9678 H      0
    0.3974   -3.7833    3.6257 H      0
    3.0477   -5.0667    6.9669 C      0
    1.7047   -4.6188    6.3849 C      0
    2.5512   -1.8797    4.7152 H      0
    2.7851   -3.5679    4.3719 H      0
    1.4997   -5.1823    5.4725 H      0
    0.8942   -4.8632    7.0722 H      0
    3.8598   -4.8862    6.2611 H      0
    3.0276   -6.1351    7.1890 H      0
    3.2806   -4.5324    7.8874 H      0
    1.2462   -2.2605    6.9798 C      0
    1.1738   -0.6129    5.5681 H      0
    1.1946   -3.6103    8.6995 H      0
  1 11  2
  2 29  1
  2 35  1
  2 43  1
  3  4  1
  3  9  1
  5 10  1
  5 19  1
  6 18  1
  6 24  1
  7 10  4
  7 11  1
  7 12  4
  8 18  4
  8 20  1
  8 25  4
  9 11  1
  9 19  2
 10 16  4
 12 13  1
 12 22  4
 14 15  1
 14 16  4
 14 22  4
 16 17  1
 18 27  4
 19 24  1
 20 21  1
 20 24  2
 22 23  1
 25 26  1
 25 28  4
 27 43  4
 27 45  1
 28 43  4
 28 44  1
 29 30  1
 29 36  1
 29 37  1
 30 31  1
 30 32  1
 30 33  1
 34 35  1
 34 40  1
 34 41  1
 34 42  1
 35 38  1
 35 39  1
M  END
>  <MOL_ID>
molbank-2023-M1647-s003

>  <DOI>
10.3390/M1647

$$$$

File : molbank-2023-M1647-s003-mod.mol

 45 48  0  0  0  0  0  0  0  0999 V2000
   -1.0325   -0.6520    0.0089 O      0
    8.0079   -4.5584   -0.1024 N      0
    1.3538   -1.9970   -0.0213 O      0
    0.4974   -2.4462   -0.0152 H      0
    2.3665    1.4762   -0.0121 O      0
    3.9034   -1.8711   -0.0459 O      0
   -0.0179    1.4714    0.0101 C      0
    5.9309   -0.9547   -0.0610 C      0
    1.2666   -0.6392   -0.0135 C      0
    1.2043    2.1616    0.0022 C      0
    0.0021   -0.0041    0.0020 C      0
   -1.2211    2.1768    0.0197 C      0
   -2.1618    1.6463    0.0216 H      0
    0.0053    4.2372    0.0247 C      0
    0.0085    5.3172    0.0304 H      0
    1.2011    3.5516    0.0096 C      0
    2.1350    4.0940    0.0039 H      0
    5.2182   -2.1693   -0.0608 C      0
    2.4092    0.1321   -0.0203 C      0
    4.9180    0.0994   -0.0499 C      0
    5.0903    1.1655   -0.0505 H      0
   -1.2022    3.5542    0.0330 C      0
   -2.1313    4.1046    0.0452 H      0
    3.7139   -0.5349   -0.0364 C      0
    7.3289   -0.9592   -0.0750 C      0
    7.8736   -0.0266   -0.0747 H      0
    5.9194   -3.3666   -0.0751 C      0
    8.0033   -2.1456   -0.0885 C      0
    9.4728   -4.5518   -0.1170 C      0
    9.9972   -4.5578    1.3203 C      0
    9.6351   -3.6724    1.8429 H      0
    9.6430   -5.4523    1.8326 H      0
   11.0872   -4.5529    1.3095 H      0
    7.0137   -6.2649   -1.5448 C      0
    7.2811   -5.8304   -0.1024 C      0
    9.8350   -5.4372   -0.6396 H      0
    9.8271   -3.6573   -0.6293 H      0
    7.8787   -6.5903    0.4011 H      0
    6.3333   -5.7073    0.4216 H      0
    6.4729   -7.2113   -1.5449 H      0
    6.4161   -5.5050   -2.0484 H      0
    7.9615   -6.3880   -2.0689 H      0
    7.3051   -3.3535   -0.0885 C      0
    9.0833   -2.1495   -0.0990 H      0
    5.3867   -4.3061   -0.0747 H      0
  1 11  2
  2 29  1
  2 35  1
  2 43  1
  3  4  1
  3  9  1
  5 10  1
  5 19  1
  6 18  1
  6 24  1
  7 10  4
  7 11  1
  7 12  4
  8 18  4
  8 20  1
  8 25  4
  9 11  1
  9 19  2
 10 16  4
 12 13  1
 12 22  4
 14 15  1
 14 16  4
 14 22  4
 16 17  1
 18 27  4
 19 24  1
 20 21  1
 20 24  2
 22 23  1
 25 26  1
 25 28  4
 27 43  4
 27 45  1
 28 43  4
 28 44  1
 29 30  1
 29 36  1
 29 37  1
 30 31  1
 30 32  1
 30 33  1
 34 35  1
 34 40  1
 34 41  1
 34 42  1
 35 38  1
 35 39  1
M  END
>  <MOL_ID>
molbank-2023-M1647-s003-mod

>  <DOI>
10.3390/M1647

$$$$

File : molbank-2023-M1647-s002.mol

 45 48  0  0  0  0  0  0  0  0999 V2000
   -0.3295   -1.9736   15.5803 O      0
    0.6454    1.0583    5.4013 N      0
    0.3503   -2.5745   13.1074 O      0
    0.3225   -3.0177   13.9777 H      0
   -0.6882    0.8686   12.6961 O      0
   -0.0982    0.5293   10.1708 O      0
   -0.9492    0.2739   15.0201 C      0
    0.7226   -1.2022    8.9586 C      0
   -0.1054   -1.3298   13.3664 C      0
   -1.0399    1.1907   13.9669 C      0
   -0.4591   -1.0706   14.7445 C      0
   -1.3338    0.6839   16.3057 C      0
   -1.2584   -0.0354   17.1092 H      0
   -1.8732    2.8697   15.4533 C      0
   -2.2314    3.8758   15.6252 H      0
   -1.5015    2.4908   14.1786 C      0
   -1.5580    3.1714   13.3410 H      0
    0.2814    0.1280    8.9260 C      0
   -0.2250   -0.3772   12.3937 C      0
    0.5994   -1.6234   10.3157 C      0
    0.8384   -2.5806   10.7414 H      0
   -1.7907    1.9664   16.5223 C      0
   -2.0857    2.2784   17.5145 H      0
    0.1035   -0.5541   11.0086 C      0
    1.1465   -1.7701    7.7515 C      0
    1.5034   -2.7907    7.7136 H      0
    0.2296    0.9109    7.7906 C      0
    1.1171   -1.0143    6.5987 C      0
    0.9706    0.4555    4.1152 C      0
    2.4599    0.4932    3.7650 C      0
    2.6322    0.0467    2.7839 H      0
    3.0533   -0.0530    4.4977 H      0
    2.8280    1.5197    3.7356 H      0
   -1.2169    2.7286    5.2332 C      0
    0.2846    2.4689    5.3773 C      0
    0.6002   -0.5693    4.0877 H      0
    0.4056    0.9927    3.3512 H      0
    0.8147    2.9293    4.5416 H      0
    0.6687    2.9556    6.2745 H      0
   -1.5986    2.3070    4.3023 H      0
   -1.4183    3.8013    5.2235 H      0
   -1.7764    2.2838    6.0554 H      0
    0.6597    0.3368    6.5780 C      0
    1.4690   -1.4696    5.6872 H      0
   -0.1476    1.9180    7.8549 H      0
  1 11  2
  2 29  1
  2 35  1
  2 43  1
  3  4  1
  3  9  1
  5 10  1
  5 19  1
  6 18  1
  6 24  1
  7 10  4
  7 11  1
  7 12  4
  8 18  4
  8 20  1
  8 25  4
  9 11  1
  9 19  2
 10 16  4
 12 13  1
 12 22  4
 14 15  1
 14 16  4
 14 22  4
 16 17  1
 18 27  4
 19 24  1
 20 21  1
 20 24  2
 22 23  1
 25 26  1
 25 28  4
 27 43  4
 27 45  1
 28 43  4
 28 44  1
 29 30  1
 29 36  1
 29 37  1
 30 31  1
 30 32  1
 30 33  1
 34 35  1
 34 40  1
 34 41  1
 34 42  1
 35 38  1
 35 39  1
M  END
>  <MOL_ID>
molbank-2023-M1647-s002

>  <DOI>
10.3390/M1647

$$$$

File : molbank-2023-M1647-s002-mod.mol

 45 48  0  0  0  0  0  0  0  0999 V2000
   -1.0325   -0.6520    0.0089 O      0
    8.0079   -4.5584   -0.1024 N      0
    1.3538   -1.9970   -0.0213 O      0
    0.4974   -2.4462   -0.0152 H      0
    2.3665    1.4762   -0.0121 O      0
    3.9034   -1.8711   -0.0459 O      0
   -0.0179    1.4714    0.0101 C      0
    5.9309   -0.9547   -0.0610 C      0
    1.2666   -0.6392   -0.0135 C      0
    1.2043    2.1616    0.0022 C      0
    0.0021   -0.0041    0.0020 C      0
   -1.2211    2.1768    0.0197 C      0
   -2.1618    1.6463    0.0216 H      0
    0.0053    4.2372    0.0247 C      0
    0.0085    5.3172    0.0304 H      0
    1.2011    3.5516    0.0096 C      0
    2.1350    4.0940    0.0039 H      0
    5.2182   -2.1693   -0.0608 C      0
    2.4092    0.1321   -0.0203 C      0
    4.9180    0.0994   -0.0499 C      0
    5.0903    1.1655   -0.0505 H      0
   -1.2022    3.5542    0.0330 C      0
   -2.1313    4.1046    0.0452 H      0
    3.7139   -0.5349   -0.0364 C      0
    7.3289   -0.9592   -0.0750 C      0
    7.8736   -0.0266   -0.0747 H      0
    5.9194   -3.3666   -0.0751 C      0
    8.0033   -2.1456   -0.0885 C      0
    9.4728   -4.5518   -0.1170 C      0
    9.9972   -4.5578    1.3203 C      0
    9.6351   -3.6724    1.8429 H      0
    9.6430   -5.4523    1.8326 H      0
   11.0872   -4.5529    1.3095 H      0
    7.0137   -6.2649   -1.5448 C      0
    7.2811   -5.8304   -0.1024 C      0
    9.8350   -5.4372   -0.6396 H      0
    9.8271   -3.6573   -0.6293 H      0
    7.8787   -6.5903    0.4011 H      0
    6.3333   -5.7073    0.4216 H      0
    6.4729   -7.2113   -1.5449 H      0
    6.4161   -5.5050   -2.0484 H      0
    7.9615   -6.3880   -2.0689 H      0
    7.3051   -3.3535   -0.0885 C      0
    9.0833   -2.1495   -0.0990 H      0
    5.3867   -4.3061   -0.0747 H      0
  1 11  2
  2 29  1
  2 35  1
  2 43  1
  3  4  1
  3  9  1
  5 10  1
  5 19  1
  6 18  1
  6 24  1
  7 10  4
  7 11  1
  7 12  4
  8 18  4
  8 20  1
  8 25  4
  9 11  1
  9 19  2
 10 16  4
 12 13  1
 12 22  4
 14 15  1
 14 16  4
 14 22  4
 16 17  1
 18 27  4
 19 24  1
 20 21  1
 20 24  2
 22 23  1
 25 26  1
 25 28  4
 27 43  4
 27 45  1
 28 43  4
 28 44  1
 29 30  1
 29 36  1
 29 37  1
 30 31  1
 30 32  1
 30 33  1
 34 35  1
 34 40  1
 34 41  1
 34 42  1
 35 38  1
 35 39  1
M  END
>  <MOL_ID>
molbank-2023-M1647-s002-mod

>  <DOI>
10.3390/M1647

$$$$

File : molbank-2023-M1646-s002.mol

 16 18  0  0  0  0  0  0  0  0999 V2000
   -2.5662    0.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5662   -0.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8517   -0.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1373   -0.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1373    0.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8517    1.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1496   -0.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3527   -0.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6382   -1.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3527    0.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4228   -0.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0062   -0.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7206   -0.2276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4351    0.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1496    0.5974    0.0000 Se  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  2  7  1  0
  7  8  1  0
  8  9  1  0
  9  4  1  0
  8 10  1  0
 10  6  1  0
  4 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  2  0
M  END
>  <MOL_ID>
molbank-2023-M1646-s002

>  <DOI>
10.3390/M1646

$$$$

File : molbank-2023-M1646-s002-mod.mol

 16 18  0  0  0  0  0  0  0  0999 V2000
   -2.1642    1.0497    1.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7288    1.5792    1.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0127    1.0858    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7527    1.5927   -1.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1881    1.0631   -1.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9042    1.5565    0.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7496    3.1091    1.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4896    3.6159    0.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7734    3.1225   -1.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9250    3.0863    0.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0366    1.0992   -2.4903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7766    1.6061   -3.7298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0604    1.1126   -4.9886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7690    1.5980   -6.1755 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1792    2.3292   -7.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6246    3.3258   -8.1238 Se  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  2  7  1  0
  7  8  1  0
  8  9  1  0
  9  4  1  0
  8 10  1  0
 10  6  1  0
  4 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  2  0
M  END
>  <MOL_ID>
molbank-2023-M1646-s002-mod

>  <DOI>
10.3390/M1646

$$$$

File : molbank-2023-M1645-s002.mol

 43 45  0  0  0  0  0  0  0  0999 V2000
    2.6725   10.2347    4.6748 Br     0
    5.8885    8.1702    6.6919 S      0
    6.0488    8.8243    7.9583 O      0
    4.6926    7.4432    6.4163 O      0
    6.0436    9.3485    5.5758 N      0
    7.3731   11.5824    3.6133 C      0
    8.1130   11.9954    3.1209 H      0
    7.7321   10.9499    4.2708 H      0
    6.8586   12.2773    4.0729 H      0
    6.4660   10.8407    2.6374 C      0
    5.2222   10.1636    3.2988 C      0
    5.8477    9.0060    4.1591 C      0
    5.2331    8.2186    4.1131 H      0
    7.2497    7.0550    6.4843 C      0
    7.0806    5.8666    5.8253 C      0
    6.2282    5.6184    5.4876 H      0
    8.1846    5.0237    5.6587 C      0
    8.0872    4.2026    5.1916 H      0
    9.4010    5.3742    6.1600 C      0
   10.1421    4.7884    6.0559 H      0
    4.2939   11.0959    4.0000 C      0
    4.0348   11.8186    3.3753 H      0
    4.7723   11.5129    4.7602 H      0
    8.4977    7.4164    6.9826 C      0
    8.6124    8.2445    7.4333 H      0
    9.5619    6.5686    6.8175 C      0
   10.4150    6.8078    7.1581 H      0
    7.1339    8.6545    3.3708 C      0
    7.9455    8.8898    3.8885 H      0
    7.1627    7.6905    3.1477 H      0
    7.0205    9.5153    2.1019 C      0
    7.8737    9.6046    1.5872 H      0
    5.8515    8.9583    1.2867 C      0
    5.8907    7.9704    1.2362 H      0
    5.8509    9.3276    0.3674 H      0
    4.6024    9.4269    2.0766 C      0
    4.0506    8.6575    2.3652 H      0
    4.0457   10.0405    1.5352 H      0
    6.1155   11.8296    1.5173 C      0
    5.7114   12.6338    1.9071 H      0
    5.4781   11.4116    0.9000 H      0
    6.9305   12.0758    1.0309 H      0
    6.6672    9.8787    5.7717 H      0
  1 21  1
  2  3  1
  2  4  1
  2  5  1
  2 14  1
  5 12  1
  5 43  1
  6  7  1
  6  8  1
  6  9  1
  6 10  1
 10 11  1
 10 31  1
 10 39  1
 11 12  1
 11 21  1
 11 36  1
 12 13  1
 12 28  1
 14 15  1
 14 24  1
 15 16  1
 15 17  1
 17 18  1
 17 19  1
 19 20  1
 19 26  1
 21 22  1
 21 23  1
 24 25  1
 24 26  1
 26 27  1
 28 29  1
 28 30  1
 28 31  1
 31 32  1
 31 33  1
 33 34  1
 33 35  1
 33 36  1
 36 37  1
 36 38  1
 39 40  1
 39 41  1
 39 42  1
M  END
>  <MOL_ID>
molbank-2023-M1645-s002

>  <DOI>
10.3390/M1645

$$$$

File : molbank-2023-M1645-s002-mod.mol

 43 45  0  0  0  0  0  0  0  0999 V2000
   -2.2381    3.5018    1.4032 Br     0
   -0.0444    0.2906   -0.1187 S      0
   -0.1303    1.9483   -0.0989 O      0
    0.0414   -1.3670   -0.1385 O      0
   -1.7910    0.1994   -0.0564 N      0
   -4.4641   -0.5510   -0.3934 C      0
   -3.5896   -1.1973   -0.4692 H      0
   -4.3247    0.3248   -1.0271 H      0
   -5.3492   -1.0977   -0.7186 H      0
   -4.6448   -0.1058    1.0592 C      0
   -3.5870    0.9747    1.4796 C      0
   -2.2668    0.1581    1.3327 C      0
   -1.5031    0.5459    2.0069 H      0
    0.8021    0.3536   -1.7173 C      0
    2.3134    0.4292   -1.4914 C      0
    2.6429   -0.4516   -0.9402 H      0
    3.0290    0.4824   -2.8427 C      0
    4.1057    0.5363   -2.6818 H      0
    2.6958   -0.7762   -3.6462 C      0
    3.0253   -1.6570   -3.0950 H      0
   -3.6395    2.3030    0.7221 C      0
   -4.6157    2.7658    0.8674 H      0
   -3.4779    2.1219   -0.3405 H      0
    0.4689   -0.9051   -2.5208 C      0
   -0.6079   -0.9589   -2.6817 H      0
    1.1844   -0.8518   -3.8721 C      0
    0.8549    0.0289   -4.4232 H      0
   -2.6543   -1.2855    1.7270 C      0
   -2.4918   -1.9646    0.8900 H      0
   -2.0803   -1.6094    2.5951 H      0
   -4.1722   -1.2051    2.0749 C      0
   -4.7170   -2.1488    2.0513 H      0
   -4.2243   -0.4040    3.4116 C      0
   -5.2309   -0.4266    3.8291 H      0
   -3.5082   -0.8099    4.1261 H      0
   -3.8368    1.0396    3.0174 C      0
   -2.9287    1.3447    3.5373 H      0
   -4.6529    1.7267    3.2411 H      0
   -6.0772    0.3554    1.3357 C      0
   -6.7684   -0.4615    1.1282 H      0
   -6.1681    0.6517    2.3807 H      0
   -6.3155    1.2046    0.6952 H      0
   -2.1304   -0.5944   -0.5787 H      0
  1 21  1
  2  3  1
  2  4  1
  2  5  1
  2 14  1
  5 12  1
  5 43  1
  6  7  1
  6  8  1
  6  9  1
  6 10  1
 10 11  1
 10 31  1
 10 39  1
 11 12  1
 11 21  1
 11 36  1
 12 13  1
 12 28  1
 14 15  1
 14 24  1
 15 16  1
 15 17  1
 17 18  1
 17 19  1
 19 20  1
 19 26  1
 21 22  1
 21 23  1
 24 25  1
 24 26  1
 26 27  1
 28 29  1
 28 30  1
 28 31  1
 31 32  1
 31 33  1
 33 34  1
 33 35  1
 33 36  1
 36 37  1
 36 38  1
 39 40  1
 39 41  1
 39 42  1
M  END
>  <MOL_ID>
molbank-2023-M1645-s002-mod

>  <DOI>
10.3390/M1645

$$$$

File : molbank-2023-M1644-s002.mol

 43 46  0  0  0  0  0  0  0  0999 V2000
   26.8181   -6.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4628   -5.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7522   -5.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3969   -6.4037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.7522   -7.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4628   -7.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8181   -7.6345    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   25.3969   -7.6345    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   25.3969   -5.1728    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   26.8181   -5.1728    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   27.5288   -6.4037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.2394   -6.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5947   -7.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3053   -7.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6607   -6.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3053   -5.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5947   -5.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3713   -6.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3713   -5.6930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9867   -5.3377    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   29.7559   -5.3377    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   30.3713   -4.9824    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   30.3713   -7.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7559   -7.4696    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   30.9867   -7.4696    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   30.3713   -7.8249    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   31.0819   -6.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4372   -7.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1479   -7.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5032   -6.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1479   -5.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4372   -5.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2138   -6.4037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.9228   -6.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2781   -7.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.9887   -7.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3440   -6.4170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.9887   -5.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2781   -5.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9228   -5.1861    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   35.3440   -5.1861    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   35.3440   -7.6478    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   33.9228   -7.6478    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  5  8  1  0
  3  9  1  0
  2 10  1  0
  1 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 21 19  1  0
 19 22  1  0
 18 23  1  0
 23 24  1  0
 25 23  1  0
 23 26  1  0
 18 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
 30 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 34  1  0
 39 40  1  0
 38 41  1  0
 36 42  1  0
 35 43  1  0
M  END
>  <MOL_ID>
molbank-2023-M1644-s002

>  <DOI>
10.3390/M1644

$$$$

File : molbank-2023-M1644-s002-mod.mol

 43 46  0  0  0  0  0  0  0  0999 V2000
    3.2006    3.8239    0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1906    2.8462   -0.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1767    2.8146    0.9136 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1861    3.6966    1.8979 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2642    4.6383    1.9985 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2484    4.7386    1.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3132    5.7077    1.1704 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3172    5.5173    3.0231 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1417    1.8709    0.8540 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1883    1.9413   -1.0603 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2166    3.8874   -0.9204 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0767    3.1828   -0.6952 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0440    3.2170   -1.6213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1139    2.5001   -1.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2464    1.7531   -0.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2167    1.7131    0.6883 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9432    2.4281    0.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5132    0.9771    0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7711    0.0263   -1.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6973   -0.8617   -1.2762 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9472   -0.6942   -0.9165 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9048    0.7653   -2.3317 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3670    0.1689    1.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1311    1.0383    2.3805 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5430   -0.5516    1.5449 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2932   -0.7191    1.1852 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6699    1.9336    0.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9573    1.4459    0.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0192    2.3206    0.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7932    3.6896    0.4020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5004    4.1764    0.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4414    3.2973    0.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8361    4.5521    0.5247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5671    5.8835    0.5140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5523    6.5994   -0.6811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2745    7.9550   -0.6508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0255    8.5694    0.4926 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0305    7.9241    1.6460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3049    6.5685    1.6985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3138    5.9172    2.8822 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7703    8.5969    2.7883 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2581    8.6587   -1.8039 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8063    5.9788   -1.8540 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  5  8  1  0
  3  9  1  0
  2 10  1  0
  1 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 21 19  1  0
 19 22  1  0
 18 23  1  0
 23 24  1  0
 25 23  1  0
 23 26  1  0
 18 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
 30 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 34  1  0
 39 40  1  0
 38 41  1  0
 36 42  1  0
 35 43  1  0
M  END
>  <MOL_ID>
molbank-2023-M1644-s002-mod

>  <DOI>
10.3390/M1644

$$$$

File : molbank-2023-M1643-s002.mol

 43 43  0  0  0  0  0  0  0  0999 V2000
   -4.8513   -1.8895   -1.2938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8790   -0.4740   -1.4742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5755   -0.0245   -1.5901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7417   -1.1558   -1.5009 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5308   -2.3037   -1.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2779   -1.1235   -1.5011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7085   -0.5451   -0.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8105   -0.5241   -0.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3716    0.1689    0.9803 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9309    0.2174    1.0380 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2408    0.9728    2.3481 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3856   -1.2510    1.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3676    1.0108   -0.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6906    1.1970    2.7101 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8389    1.1117   -0.5316 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8610   -1.5660    1.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7252   -2.5276   -1.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7771    0.1372   -1.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2019    0.9860   -1.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1198   -3.3078   -1.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9021   -2.1542   -1.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9377   -0.5191   -2.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1019    0.4803   -0.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0483   -1.1395    0.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2066   -1.5629   -0.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1569   -0.0027   -1.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9790    1.2103    1.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9940   -0.3435    1.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7315    1.9622    2.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7477    0.4181    3.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9760   -1.6773    2.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8613   -1.7866    0.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8351    0.5673   -1.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9559    2.0390   -0.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7396    1.7509    3.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2498    0.2594    2.8603 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2363    1.7973    1.9642 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9657    1.7932   -1.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4438    1.5205    0.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2826    0.1473   -0.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0001   -2.6462    1.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3054   -1.3304    0.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4572   -1.0518    1.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  1 17  1  0  0  0  0
  2  3  2  0  0  0  0
  2 18  1  0  0  0  0
  3  4  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 16  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 15  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2023-M1643-s002

>  <DOI>
10.3390/M1643

$$$$

File : molbank-2023-M1643-s002-mod.mol

 43 43  0  0  0  0  0  0  0  0999 V2000
    0.0653   -0.7439   -2.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5375   -2.0713   -2.1923 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8495   -2.0348   -1.8826 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2045   -0.7336   -1.6836 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1066    0.0531   -1.8698 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5442   -0.2591   -1.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3378    0.0307   -2.6035 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7369    0.5262   -2.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5306    0.8161   -3.5076 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9590    1.1054   -3.1528 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3874    1.3947   -2.7980 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2743    1.3265   -4.6025 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5139    2.2550   -2.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6439    0.9906   -1.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5578    3.1436   -3.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7008    0.0023   -5.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9442   -0.4232   -2.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0444   -2.9555   -2.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5058   -2.8891   -1.8056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.1290   -1.7809 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4615    0.6526   -0.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0581   -1.0244   -0.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4205   -0.8810   -3.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8239    0.7960   -3.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6543    1.4379   -1.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2508   -0.2390   -1.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4884   -0.0510   -4.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1002    1.6794   -4.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0470    0.8274   -3.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5832    2.4602   -2.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3895    1.7068   -5.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0845    2.0501   -4.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0030    1.8741   -1.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3825    2.8384   -1.9929 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5220   -0.0876   -1.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6592    1.2703   -1.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9332    1.5010   -0.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5494    2.7335   -3.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5637    4.1505   -2.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8792    3.1799   -4.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9299    0.1629   -6.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5856   -0.3781   -4.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8906   -0.7214   -5.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  1 17  1  0  0  0  0
  2  3  2  0  0  0  0
  2 18  1  0  0  0  0
  3  4  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 16  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 15  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2023-M1643-s002-mod

>  <DOI>
10.3390/M1643

$$$$

File : molbank-2023-M1642-s002.mol

 26 27  0  0  0  0  0  0  0  0999 V2000
   28.7540  -11.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7540  -12.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4411  -12.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1281  -12.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1281  -11.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4411  -11.3104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8152  -11.3104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5023  -11.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5023  -12.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1894  -12.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8764  -12.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8764  -11.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1894  -11.3104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8152  -10.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5023  -10.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5023   -9.3269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.2542   -9.9560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0218  -10.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5635  -12.8971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.5635  -12.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5635  -12.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1894  -10.5170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.1894  -10.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0669  -12.8971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.0669  -12.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0669  -12.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 11 19  1  0
  7 14  1  0
 14 15  1  0
 15 16  2  0
 15 22  1  0
 14 17  1  0
 14 18  1  0
  2 24  1  0
 19 20  1  0
 19 21  1  0
 22 23  1  0
 24 25  1  0
 24 26  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  19  20  21
M  SBL   1  1  15
M  SMT   1 ^NMe2
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  22  23
M  SBL   2  1  19
M  SMT   2 ^OMe
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  3  24  25  26
M  SBL   3  1  22
M  SMT   3 ^NMe2
M  END
>  <MOL_ID>
molbank-2023-M1642-s002

>  <DOI>
10.3390/M1642

$$$$

File : molbank-2023-M1642-s002-mod.mol

 26 27  0  0  0  0  0  0  0  0999 V2000
    3.4086    2.6315   -0.5934 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2628    2.1221    0.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7813    1.2208    1.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4559    0.8341    1.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6083    1.3432    0.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0857    2.2363   -0.6226 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1626    0.9190    0.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3450    0.9686   -1.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7583   -0.1932   -1.7561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2240   -0.1512   -3.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2769    1.0598   -3.7340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8610    2.2249   -3.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4017    2.1767   -1.8007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6655    1.8653    1.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1279    1.5312    1.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8992    2.3628    0.5981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2487    1.7067    2.6230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4258    3.3094    0.7144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7478    1.1059   -5.0481 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1866   -0.1239   -5.7126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8029    2.3839   -5.7621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5735    0.3098    1.3481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9940    0.0584    1.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6029    2.5150    0.4051 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5024    1.9763    1.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1089    3.4656   -0.5881 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 11 19  1  0
  7 14  1  0
 14 15  1  0
 15 16  2  0
 15 22  1  0
 14 17  1  0
 14 18  1  0
  2 24  1  0
 19 20  1  0
 19 21  1  0
 22 23  1  0
 24 25  1  0
 24 26  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  19  20  21
M  SBL   1  1  15
M  SMT   1 ^NMe2
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  22  23
M  SBL   2  1  19
M  SMT   2 ^OMe
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  3  24  25  26
M  SBL   3  1  22
M  SMT   3 ^NMe2
M  END
>  <MOL_ID>
molbank-2023-M1642-s002-mod

>  <DOI>
10.3390/M1642

$$$$

File : molbank-2023-M1641-s002.mol

 71 77  0  0  0  0  0  0  0  0999 V2000
   12.3713    4.8552    5.0934 Ir     0
   13.2122    3.3211    3.4124 Cl     0
    8.4165    5.7915    7.6226 F      0
    9.2067    1.4057    9.1539 F      0
    6.0051    5.7644    8.8243 F      0
    6.7876    4.6865    8.8931 C      0
    6.3804    3.5648    9.5838 C      0
    8.4317    2.5055    9.0744 C      0
    8.8830    3.6085    8.3532 C      0
   10.1913    3.5804    7.5912 C      0
   10.6487    4.4315    7.6890 H      0
   10.7657    2.8843    7.9478 H      0
    8.0351    4.6823    8.2962 C      0
   10.6152    3.7989    5.0934 C      0
    5.1678    3.5575   10.1524 F      0
    6.7937    1.3953   10.3480 F      0
    8.8435    2.5409    5.7576 C      0
    8.2387    2.1008    6.3097 H      0
   12.3566    6.6665    6.2405 C      0
   10.0758    7.1858    5.0934 C      0
    9.7172    7.0651    4.2112 H      0
    9.6108    6.6176    5.7046 H      0
    9.9679    8.1056    5.3583 H      0
    9.9132    3.3203    6.1647 N      0
   11.9585    6.8705    7.6850 C      0
   11.0057    6.7945    7.7665 H      0
   12.3794    6.2014    8.2310 H      0
   12.2472    7.7424    7.9743 H      0
   13.7348    6.4813    5.8004 C      0
   11.5300    6.8351    5.0934 C      0
    7.2039    2.4899    9.6877 C      0
   14.9048    6.3232    6.7152 C      0
   15.6463    5.9621    6.2262 H      0
   15.1494    7.1795    7.0717 H      0
   14.6723    5.7332    7.4323 H      0
    8.4165    5.7915    2.5642 F      0
    9.2067    1.4057    1.0329 F      0
    6.0051    5.7644    1.3626 F      0
    6.7876    4.6865    1.2937 C      0
    6.3804    3.5648    0.6031 C      0
    8.4317    2.5055    1.1124 C      0
    8.8830    3.6085    1.8336 C      0
   10.1913    3.5804    2.5956 C      0
   10.6487    4.4315    2.4978 H      0
   10.7657    2.8843    2.2391 H      0
    8.0351    4.6823    1.8907 C      0
    5.1678    3.5575    0.0344 F      0
    6.7937    1.3953   -0.1612 F      0
    8.8435    2.5409    4.4292 C      0
    8.2387    2.1008    3.8771 H      0
    9.9132    3.3203    4.0222 N      0
    7.2039    2.4899    0.4992 C      0
   12.3566    6.6665    3.9464 C      0
    9.7172    7.0651    5.9756 H      0
    9.6108    6.6176    4.4822 H      0
    9.9679    8.1056    4.8286 H      0
   11.9585    6.8705    2.5019 C      0
   11.0057    6.7945    2.4204 H      0
   12.3794    6.2014    1.9559 H      0
   12.2472    7.7424    2.2126 H      0
   13.7348    6.4813    4.3865 C      0
   14.9048    6.3232    3.4717 C      0
   15.6463    5.9621    3.9606 H      0
   15.1494    7.1795    3.1151 H      0
   14.6723    5.7332    2.7545 H      0
   13.2122    3.3211    6.7745 Cl     0
   13.7834   -0.3883    5.0934 Cl     0
   11.3147    0.0628    3.6463 Cl     0
   12.2381    0.4609    5.0934 C      0
   12.4143    1.4245    5.0934 H      0
   11.3147    0.0628    6.5406 Cl     0
  1  2  1
  1 14  1
  1 19  1
  1 29  1
  1 30  1
  1 53  1
  1 61  1
  1 66  1
  3 13  1
  4  8  1
  5  6  1
  6  7  1
  6 13  1
  7 15  1
  7 31  1
  8  9  1
  8 31  1
  9 10  1
  9 13  1
 10 11  1
 10 12  1
 10 24  1
 14 24  1
 14 51  1
 16 31  1
 17 18  1
 17 24  1
 17 49  1
 19 25  1
 19 29  1
 19 30  1
 20 21  1
 20 22  1
 20 23  1
 20 30  1
 20 54  1
 20 55  1
 20 56  1
 25 26  1
 25 27  1
 25 28  1
 29 32  1
 29 61  1
 30 53  1
 32 33  1
 32 34  1
 32 35  1
 36 46  1
 37 41  1
 38 39  1
 39 40  1
 39 46  1
 40 47  1
 40 52  1
 41 42  1
 41 52  1
 42 43  1
 42 46  1
 43 44  1
 43 45  1
 43 51  1
 48 52  1
 49 50  1
 49 51  1
 53 57  1
 53 61  1
 57 58  1
 57 59  1
 57 60  1
 61 62  1
 62 63  1
 62 64  1
 62 65  1
 67 69  1
 68 69  1
 69 70  1
 69 71  1
M  END
>  <MOL_ID>
molbank-2023-M1641-s002

>  <DOI>
10.3390/M1641

$$$$

File : molbank-2023-M1641-s002-mod.mol

 71 77  0  0  0  0  0  0  0  0999 V2000
   12.3713    4.8552    5.0934 Ir     0
   13.2122    3.3211    3.4124 Cl     0
    8.4165    5.7915    7.6226 F      0
    9.2067    1.4057    9.1539 F      0
    6.0051    5.7644    8.8243 F      0
    6.7876    4.6865    8.8931 C      0
    6.3804    3.5648    9.5838 C      0
    8.4317    2.5055    9.0744 C      0
    8.8830    3.6085    8.3532 C      0
   10.1913    3.5804    7.5912 C      0
   10.6487    4.4315    7.6890 H      0
   10.7657    2.8843    7.9478 H      0
    8.0351    4.6823    8.2962 C      0
   10.6152    3.7989    5.0934 C      0
    5.1678    3.5575   10.1524 F      0
    6.7937    1.3953   10.3480 F      0
    8.8435    2.5409    5.7576 C      0
    8.2387    2.1008    6.3097 H      0
   12.3566    6.6665    6.2405 C      0
   10.0758    7.1858    5.0934 C      0
    9.7172    7.0651    4.2112 H      0
    9.6108    6.6176    5.7046 H      0
    9.9679    8.1056    5.3583 H      0
    9.9132    3.3203    6.1647 N      0
   11.9585    6.8705    7.6850 C      0
   11.0057    6.7945    7.7665 H      0
   12.3794    6.2014    8.2310 H      0
   12.2472    7.7424    7.9743 H      0
   13.7348    6.4813    5.8004 C      0
   11.5300    6.8351    5.0934 C      0
    7.2039    2.4899    9.6877 C      0
   14.9048    6.3232    6.7152 C      0
   15.6463    5.9621    6.2262 H      0
   15.1494    7.1795    7.0717 H      0
   14.6723    5.7332    7.4323 H      0
    8.4165    5.7915    2.5642 F      0
    9.2067    1.4057    1.0329 F      0
    6.0051    5.7644    1.3626 F      0
    6.7876    4.6865    1.2937 C      0
    6.3804    3.5648    0.6031 C      0
    8.4317    2.5055    1.1124 C      0
    8.8830    3.6085    1.8336 C      0
   10.1913    3.5804    2.5956 C      0
   10.6487    4.4315    2.4978 H      0
   10.7657    2.8843    2.2391 H      0
    8.0351    4.6823    1.8907 C      0
    5.1678    3.5575    0.0344 F      0
    6.7937    1.3953   -0.1612 F      0
    8.8435    2.5409    4.4292 C      0
    8.2387    2.1008    3.8771 H      0
    9.9132    3.3203    4.0222 N      0
    7.2039    2.4899    0.4992 C      0
   12.3566    6.6665    3.9464 C      0
    9.7172    7.0651    5.9756 H      0
    9.6108    6.6176    4.4822 H      0
    9.9679    8.1056    4.8286 H      0
   11.9585    6.8705    2.5019 C      0
   11.0057    6.7945    2.4204 H      0
   12.3794    6.2014    1.9559 H      0
   12.2472    7.7424    2.2126 H      0
   13.7348    6.4813    4.3865 C      0
   14.9048    6.3232    3.4717 C      0
   15.6463    5.9621    3.9606 H      0
   15.1494    7.1795    3.1151 H      0
   14.6723    5.7332    2.7545 H      0
   13.2122    3.3211    6.7745 Cl     0
   13.7834   -0.3883    5.0934 Cl     0
   11.3147    0.0628    3.6463 Cl     0
   12.2381    0.4609    5.0934 C      0
   12.4143    1.4245    5.0934 H      0
   11.3147    0.0628    6.5406 Cl     0
  1  2  1
  1 14  1
  1 19  1
  1 29  1
  1 30  1
  1 53  1
  1 61  1
  1 66  1
  3 13  1
  4  8  1
  5  6  1
  6  7  1
  6 13  1
  7 15  1
  7 31  1
  8  9  1
  8 31  1
  9 10  1
  9 13  1
 10 11  1
 10 12  1
 10 24  1
 14 24  1
 14 51  1
 16 31  1
 17 18  1
 17 24  1
 17 49  1
 19 25  1
 19 29  1
 19 30  1
 20 21  1
 20 22  1
 20 23  1
 20 30  1
 20 54  1
 20 55  1
 20 56  1
 25 26  1
 25 27  1
 25 28  1
 29 32  1
 29 61  1
 30 53  1
 32 33  1
 32 34  1
 32 35  1
 36 46  1
 37 41  1
 38 39  1
 39 40  1
 39 46  1
 40 47  1
 40 52  1
 41 42  1
 41 52  1
 42 43  1
 42 46  1
 43 44  1
 43 45  1
 43 51  1
 48 52  1
 49 50  1
 49 51  1
 53 57  1
 53 61  1
 57 58  1
 57 59  1
 57 60  1
 61 62  1
 62 63  1
 62 64  1
 62 65  1
 67 69  1
 68 69  1
 69 70  1
 69 71  1
M  END
>  <MOL_ID>
molbank-2023-M1641-s002-mod

>  <DOI>
10.3390/M1641

$$$$

File : molbank-2023-M1640-s002.mol

 29 31  0  0  0  0  0  0  0  0  1 V2000
   16.3517   -5.9341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3517   -7.2642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1998   -5.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1998   -7.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0479   -5.9341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0479   -7.2642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1998   -9.2593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0479   -9.9244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3517   -9.9244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3517  -11.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5036  -11.9195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1998  -11.9195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5036  -13.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1998  -13.2496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3517  -13.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5036   -9.2593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5036   -7.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6554   -9.9244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6554   -7.2642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8073   -9.2593    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8073   -7.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9598   -7.9545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6554  -11.2544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9592   -9.9244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6554   -5.9341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9592   -7.2642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1360  -12.0587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0479  -11.2544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3517  -15.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  4  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 11 10  2  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  2  0  0  0  0
 15 14  1  0  0  0  0
  9 10  1  0  0  0  0
 17 16  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 21 20  1  0  0  0  0
  9 16  1  0  0  0  0
 22 17  2  0  0  0  0
 23 18  2  0  0  0  0
 24 20  1  0  0  0  0
 25 19  1  0  0  0  0
 26 21  2  0  0  0  0
 27 11  1  0  0  0  0
 28 12  2  0  0  0  0
 29 15  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2023-M1640-s002

>  <DOI>
10.3390/M1640

$$$$

File : molbank-2023-M1640-s002-mod.mol

 29 31  0  0  0  0  0  0  0  0  1 V2000
    0.6233   -3.4401   -3.5528 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9825   -2.2324   -2.9926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3795   -4.2021   -2.9790 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3302   -1.7779   -1.8420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0297   -3.7593   -1.8403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6784   -2.5563   -1.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7074   -0.4901   -1.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5858    0.1800   -1.7377 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0184    1.5028    0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2185    2.1900    0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1775    2.2314    0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1915    3.6025    0.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1490    3.5751    0.0108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0103    4.2486    0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7421   -0.5109    1.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0081   -0.0053    2.4691 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8892   -2.0159    1.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4497   -0.9247    3.3452 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3614   -2.7753    2.1043 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2708   -2.2366    3.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1607    1.1805    2.6566 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4594   -2.5181    0.1763 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4853   -4.2326    2.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1632   -0.4724    4.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7153   -2.9942    3.9926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3962    1.5222    0.0211 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2474    1.6452   -0.0106 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0091    5.7555    0.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  4  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 11 10  2  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  2  0  0  0  0
 15 14  1  0  0  0  0
  9 10  1  0  0  0  0
 17 16  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 21 20  1  0  0  0  0
  9 16  1  0  0  0  0
 22 17  2  0  0  0  0
 23 18  2  0  0  0  0
 24 20  1  0  0  0  0
 25 19  1  0  0  0  0
 26 21  2  0  0  0  0
 27 11  1  0  0  0  0
 28 12  2  0  0  0  0
 29 15  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2023-M1640-s002-mod

>  <DOI>
10.3390/M1640

$$$$

File : molbank-2023-M1639-s003.mol

 27 31  0  0  0  0  0  0  0  0999 V2000
   25.0722   -9.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5431  -10.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0722  -11.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1306  -11.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6597  -10.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1306   -9.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6597   -8.2939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7181   -8.2939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.2473   -7.3773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3056   -7.3773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8348   -8.2939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.8931   -8.2939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4223   -9.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8931  -10.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4223  -11.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4806  -11.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0098  -10.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4806   -9.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0681  -10.1270    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   29.8348  -10.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.7605   -9.2214    0.0000 Co  0  0  0  0  0  0  0  0  0  0  0  0
   27.7181  -10.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4847  -10.1270    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   29.8348   -6.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8348   -6.4608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.7181   -6.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7181   -6.4608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 17 19  1  0
 14 20  1  0
 21 20  1  0
 22 21  1  0
  5 22  1  0
 21  8  1  0
 21 11  1  0
 10 24  1  0
  9 26  1  0
  2 23  1  0
 24 25  3  0
 26 27  3  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  24  25
M  SBL   1  1  27
M  SMT   1 ^CN
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  26  27
M  SBL   2  1  28
M  SMT   2 ^CN
M  END
>  <MOL_ID>
molbank-2023-M1639-s003

>  <DOI>
10.3390/M1639

$$$$

File : molbank-2023-M1639-s003-mod.mol

 27 31  0  0  0  0  0  0  0  0999 V2000
    1.1413    2.0990    0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0168    1.3856    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097   -0.6819   -0.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3998    0.0175   -0.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4024    1.4309    0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5240    2.2076    0.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6963    1.9334    0.3408 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9925    2.3256    1.6755 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0643    1.4166    2.6412 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8524    0.0516    2.3511 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7342   -0.6618    2.7746 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6959   -1.4047    2.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9731   -1.3453    0.7512 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8673   -2.2297    0.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5502   -3.1393    0.9710 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3477   -3.1588    2.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4564   -2.3139    2.9315 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2434   -4.2751    3.3282 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.4090   -0.3842   -0.0371 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8848    0.1210    0.5272 Co  0  0  0  0  0  0  0  0  0  0  0  0
    3.5699   -0.6764   -0.1827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5381    2.2217    0.0214 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.3585    1.8231    3.9824 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5919    2.1456    5.0464 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2147    3.7072    1.9795 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3910    4.8032    2.2206 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 17 19  1  0
 14 20  1  0
 21 20  1  0
 22 21  1  0
  5 22  1  0
 21  8  1  0
 21 11  1  0
 10 24  1  0
  9 26  1  0
  2 23  1  0
 24 25  3  0
 26 27  3  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  24  25
M  SBL   1  1  27
M  SMT   1 ^CN
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  26  27
M  SBL   2  1  28
M  SMT   2 ^CN
M  END
>  <MOL_ID>
molbank-2023-M1639-s003-mod

>  <DOI>
10.3390/M1639

$$$$

File : molbank-2023-M1639-s002.mol

 26 27  0  0  0  0  0  0  0  0999 V2000
    8.0535  -10.1454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5243   -9.2288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4660   -9.2288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9368  -10.1454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4660  -11.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5243  -11.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8785  -10.1454    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.0535   -8.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1118   -8.3123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6410   -7.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6993   -7.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2285   -8.3123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2868   -8.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8160   -9.2288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2868  -10.1454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8160  -11.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8743  -11.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4035  -10.1454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8743   -9.2288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4618  -10.1454    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.2285  -10.1454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1118  -10.1454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2285   -6.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2285   -6.4792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1118   -6.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1118   -6.4792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  2  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 18 20  1  0
 15 21  1  0
 11 23  1  0
 10 25  1  0
  1 22  1  0
 23 24  3  0
 25 26  3  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  23  24
M  SBL   1  1  23
M  SMT   1 ^CN
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  25  26
M  SBL   2  1  24
M  SMT   2 ^CN
M  END
>  <MOL_ID>
molbank-2023-M1639-s002

>  <DOI>
10.3390/M1639

$$$$

File : molbank-2023-M1639-s002-mod.mol

 26 27  0  0  0  0  0  0  0  0999 V2000
   -0.0167    1.3815    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1940    2.0940    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4071    1.3948   -0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4047    0.0165   -0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2061   -0.6812   -0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9088   -0.8500   -0.0403 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1874    3.5615    0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0512    4.2107    0.0233 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0451    5.5617    0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1662    6.2538    0.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3332    5.5729    0.0524 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4694    6.2221    0.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7370    5.4826    0.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7360    4.0778    0.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9391    3.3904    0.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1339    4.0838    0.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1414    5.4707    0.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9553    6.1726    0.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6518    6.3264    0.1156 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5621    3.3971    0.0526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1993    2.0471    0.0189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1726    7.6858    0.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1777    8.8217    0.0580 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2819    6.2834    0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2631    6.8558    0.0159 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  2  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 18 20  1  0
 15 21  1  0
 11 23  1  0
 10 25  1  0
  1 22  1  0
 23 24  3  0
 25 26  3  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  23  24
M  SBL   1  1  23
M  SMT   1 ^CN
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  25  26
M  SBL   2  1  24
M  SMT   2 ^CN
M  END
>  <MOL_ID>
molbank-2023-M1639-s002-mod

>  <DOI>
10.3390/M1639

$$$$

File : molbank-2023-M1638-s002.mol

 48 55  0  0  0  0  0  0  0  0999 V2000
   23.5927  -13.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5973  -13.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2638  -14.1187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.6709  -13.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2559  -12.9873    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4680  -12.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1511  -12.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3630  -11.5040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8918  -10.9872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2087  -11.1370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9968  -11.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3702  -13.5454    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   25.7156  -12.9374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4149  -12.9328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7689  -13.5356    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   27.4682  -13.5310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8753  -12.9623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.6547  -12.2985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1191  -11.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8986  -11.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2136  -10.9712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7491  -11.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9697  -12.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5418  -13.1738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5470  -13.8731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1150  -14.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0467  -14.9763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4098  -15.2652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.5030  -14.9520    0.0000 Cu  0  0  0  0  0  0  0  0  0  0  0  0
   26.8070  -14.8837    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   27.0959  -15.5206    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   27.8832  -14.0937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.3415  -15.9612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9102  -16.3683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5471  -16.0794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6154  -15.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1052  -12.7588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6558  -14.9717    0.0000 Cu  0  0  0  0  0  0  0  0  0  0  0  0
   23.7529  -15.2967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.8311  -15.9921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2677  -16.4064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6268  -16.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5493  -15.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1121  -15.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0346  -14.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3094  -15.5521    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   25.3492  -14.8830    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   23.0241  -12.8002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  1  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  4 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 16 15  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 17 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 28 27  1  0
 28 29  1  6
 29 30  1  0
 29 31  1  0
 32 29  1  6
 32 16  2  0
 25 32  1  0
 33 28  2  0
 34 33  1  0
 35 34  2  0
 36 35  1  0
 27 36  2  0
 24 37  2  0
 38  3  1  6
 39 38  1  6
 40 39  2  0
 41 40  1  0
 42 41  2  0
 43 42  1  0
 44 43  2  0
 45 44  1  0
  2 45  2  0
 39 44  1  0
 38 46  1  0
 38 47  1  0
  1 48  2  0
M  END
>  <MOL_ID>
molbank-2023-M1638-s002

>  <DOI>
10.3390/M1638

$$$$

File : molbank-2023-M1638-s002-mod.mol

 48 55  0  0  0  0  0  0  0  0999 V2000
    1.3962    0.9047   -0.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3518   -0.1971   -0.9272 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1838   -0.0306   -1.6915 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5348    0.7825   -1.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2173    1.5425   -0.2927 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1585    2.7715    0.2648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3618    3.8740   -0.5546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7322    5.0843   -0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9002    5.1990    1.3658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6985    4.1030    2.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3341    2.8883    1.6372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2238    0.9411   -1.3481 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7926    0.7605    0.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3221    0.7371    0.3893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8891    0.4108    2.0770 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5731    0.2699    1.8028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1491   -0.5848    0.9365 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5411   -1.7109    0.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1679   -2.7809    1.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5686   -3.8897    0.6044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3397   -3.9348   -0.7586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7103   -2.8709   -1.5604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3156   -1.7618   -1.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4190   -0.1713    0.7122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5973    0.9039    1.5669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6077    1.8552    1.6056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4624    2.9897    2.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3394    3.2000    3.1675 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0590    2.4661    2.5690 Cu  0  0  0  0  0  0  0  0  0  0  0  0
   -5.5288    2.6192    3.8476 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -6.5640    3.2863    0.8134 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -7.4389    0.9363    2.3623 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0909    4.3533    3.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9416    5.3749    3.4166 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2583    5.1622    2.9215 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5136    3.9320    2.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2278   -0.6404   -0.0742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4735   -1.4691   -1.8529 Cu  0  0  0  0  0  0  0  0  0  0  0  0
    0.6319   -2.4339   -2.4716 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1601   -3.5291   -2.7206 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8077   -4.6897   -2.6576 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1604   -4.7117   -2.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6705   -3.5280   -1.7440 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8025   -2.4145   -1.7301 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1714   -1.3167   -0.9746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0518   -2.1560   -0.0658 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0471   -1.3627   -3.0828 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.2991    1.2304    0.6665 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  1  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  4 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 16 15  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 17 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 28 27  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 32 29  1  0
 32 16  2  0
 25 32  1  0
 33 28  2  0
 34 33  1  0
 35 34  2  0
 36 35  1  0
 27 36  2  0
 24 37  2  0
 38  3  1  0
 39 38  1  0
 40 39  2  0
 41 40  1  0
 42 41  2  0
 43 42  1  0
 44 43  2  0
 45 44  1  0
  2 45  2  0
 39 44  1  0
 38 46  1  0
 38 47  1  0
  1 48  2  0
M  END
>  <MOL_ID>
molbank-2023-M1638-s002-mod

>  <DOI>
10.3390/M1638

$$$$

File : molbank-2023-M1637-s005.mol

 10  9  0  0  0  0  0  0  0  0999 V2000
    4.8879    7.1744    6.8673 O      0
    4.8810    6.3591    7.2358 H      0
    5.3928    7.0947    5.5907 N      0
    6.1906    7.0852    5.5198 H      0
    4.6001    7.3398    4.5651 C      0
    3.3829    7.4929    4.6882 O      0
    5.2701    7.3885    3.2450 C      0
    6.1985    7.1685    3.3487 H      0
    5.1892    8.2718    2.8775 H      0
    4.8556    6.7565    2.6525 H      0
  1  2  1
  1  3  1
  3  4  1
  3  5  1
  5  6  1
  5  7  1
  7  8  1
  7  9  1
  7 10  1
M  END
>  <MOL_ID>
molbank-2023-M1637-s005

>  <DOI>
10.3390/M1637

$$$$

File : molbank-2023-M1637-s005-mod.mol

 10  9  0  0  0  0  0  0  0  0999 V2000
    1.3469    1.5477   -0.0025 O      0
    1.9022    1.2315    0.7233 H      0
   -0.0116    1.0048    0.0076 N      0
    0.0021   -0.0041    0.0020 H      0
   -0.7955    1.5269   -1.1198 C      0
   -1.4571    2.7299   -0.7234 O      0
   -1.8362    0.4878   -1.5419 C      0
   -2.5006    0.2778   -0.7037 H      0
   -2.4178    0.8752   -2.3784 H      0
   -1.3316   -0.4298   -1.8443 H      0
  1  2  1
  1  3  1
  3  4  1
  3  5  1
  5  6  1
  5  7  1
  7  8  1
  7  9  1
  7 10  1
M  END
>  <MOL_ID>
molbank-2023-M1637-s005-mod

>  <DOI>
10.3390/M1637

$$$$

File : molbank-2023-M1637-s004.mol

 74 39  0  0  0  0  0  0  0  0999 V2000
    1.3305   -2.9931   -0.2485 O      0
    1.6980   -2.3173   -0.7903 H      0
    0.8955   -2.4306    0.9436 N      0
    0.3011   -1.8101    0.9504 H      0
    1.4179   -2.8420    2.0855 C      0
    2.3931   -3.6021    2.1413 O      0
    0.7529   -2.3318    3.3314 C      0
    0.1367   -3.0114    3.6529 H      0
    0.2305   -1.5477    3.1066 H      0
    1.7074   -1.9754    4.4620 C      0
    2.3460   -1.3139    4.1513 H      0
    2.1956   -2.7628    4.7407 H      0
    0.9138   -1.4085    5.6527 C      0
    0.3874   -0.6519    5.3463 H      0
    0.2983   -2.0861    5.9693 H      0
    1.7882   -0.9576    6.8133 C      0
    2.3563   -0.2274    6.5193 H      0
    2.3629   -1.6908    7.0817 H      0
    0.9710   -0.4981    8.0208 C      0
    0.4086    0.2479    7.7554 H      0
    0.3912   -1.2207    8.3036 H      0
    1.8407   -0.0730    9.1848 C      0
    2.4015    0.6686    8.9058 H      0
    2.4240   -0.8084    9.4273 H      0
    1.0470    0.3478   10.4123 C      0
    0.4673    1.0873   10.1701 H      0
    0.4836   -0.3901   10.6877 H      0
    1.8978    0.7687   11.5897 C      0
    2.4515    1.5196   11.3204 H      0
    2.4864    0.0381   11.8262 H      0
    1.0994    1.1723   12.8206 C      0
    0.5320    1.9262   12.5897 H      0
    0.5164    0.4351   13.0658 H      0
    1.9408    1.5459   14.0214 C      0
    2.5246    2.2808   13.7780 H      0
    2.4972    0.7911   14.2620 H      0
    1.1189    1.9539   15.2322 C      0
    0.6161    2.7475   15.0277 H      0
    1.7054    2.1325   15.9726 H      0
    0.5159    1.2457   15.4663 H      0
    0.6305   -2.3232    3.2746 C      0
    0.1233   -1.5397    3.0129 H      0
    0.0014   -3.0036    3.5684 H      0
    1.5614   -1.9668    4.4185 C      0
    2.0515   -1.1625    4.1897 H      0
    2.2073   -2.6840    4.5363 H      0
    0.8100   -1.7435    5.7397 C      0
    0.2002   -0.9973    5.6304 H      0
    0.2755   -2.5318    5.9332 H      0
    1.7173   -1.4644    6.9371 C      0
    2.2529   -2.2541    7.1127 H      0
    2.3260   -0.7447    6.7028 H      0
    0.9754   -1.0822    8.2081 C      0
    0.4040   -0.3259    8.0097 H      0
    0.4027   -1.8234    8.4578 H      0
    1.8356   -0.7257    9.4022 C      0
    2.3972    0.0321    9.1719 H      0
    2.4226   -1.4736    9.6033 H      0
    1.0325   -0.3822   10.6565 C      0
    0.4411    0.3586   10.4505 H      0
    0.4835   -1.1431   10.8917 H      0
    1.8832   -0.0043   11.8506 C      0
    2.4526    0.7424   11.6107 H      0
    2.4580   -0.7537   12.0763 H      0
    1.0660    0.3736   13.0781 C      0
    0.5054    1.1345   12.8545 H      0
    0.4766   -0.3661   13.2988 H      0
    1.8837    0.7214   14.3023 C      0
    2.4948    1.4420   14.0828 H      0
    2.4165   -0.0500   14.5578 H      0
    1.0242    1.1423   15.4831 C      0
    0.3618    1.7680   15.1856 H      0
    1.5783    1.5516   16.1504 H      0
    0.5933    0.3688   15.8536 H      0
  1  2  1
  1  3  1
  3  4  1
  3  5  1
  5  6  1
  5  7  1
  7  8  1
  7  9  1
  7 10  1
 10 11  1
 10 12  1
 10 13  1
 13 14  1
 13 15  1
 13 16  1
 16 17  1
 16 18  1
 16 19  1
 19 20  1
 19 21  1
 19 22  1
 22 23  1
 22 24  1
 22 25  1
 25 26  1
 25 27  1
 25 28  1
 28 29  1
 28 30  1
 28 31  1
 31 32  1
 31 33  1
 31 34  1
 34 35  1
 34 36  1
 34 37  1
 37 38  1
 37 39  1
 37 40  1
M  END
>  <MOL_ID>
molbank-2023-M1637-s004

>  <DOI>
10.3390/M1637

$$$$

File : molbank-2023-M1637-s004-mod.mol

 74 39  0  0  0  0  0  0  0  0999 V2000
    1.3469    1.5477   -0.0025 O      0
    1.9022    1.2315    0.7233 H      0
   -0.0116    1.0048    0.0076 N      0
    0.0021   -0.0041    0.0020 H      0
   -0.7955    1.5269   -1.1198 C      0
   -0.1648    1.1606   -2.3486 O      0
   -0.8757    3.0517   -1.0224 C      0
   -1.2752    3.3330   -0.0481 H      0
    0.1209    3.4764   -1.1430 H      0
   -1.7941    3.5854   -2.1236 C      0
   -1.3947    3.3041   -3.0980 H      0
   -2.7907    3.1607   -2.0031 H      0
   -1.8744    5.1102   -2.0262 C      0
   -2.2738    5.3915   -1.0519 H      0
   -0.8778    5.5349   -2.1468 H      0
   -2.7928    5.6439   -3.1274 C      0
   -2.3933    5.3626   -4.1018 H      0
   -3.7894    5.2192   -3.0069 H      0
   -2.8730    7.1687   -3.0301 C      0
   -3.2725    7.4500   -2.0557 H      0
   -1.8765    7.5934   -3.1506 H      0
   -3.7915    7.7024   -4.1312 C      0
   -3.3920    7.4211   -5.1056 H      0
   -4.7881    7.2777   -4.0107 H      0
   -3.8717    9.2272   -4.0339 C      0
   -4.2712    9.5085   -3.0595 H      0
   -2.8751    9.6519   -4.1544 H      0
   -4.7901    9.7609   -5.1350 C      0
   -4.3907    9.4796   -6.1094 H      0
   -5.7867    9.3362   -5.0145 H      0
   -4.8704   11.2857   -5.0377 C      0
   -5.2698   11.5671   -4.0633 H      0
   -3.8738   11.7104   -5.1582 H      0
   -5.7888   11.8194   -6.1388 C      0
   -5.3893   11.5381   -7.1132 H      0
   -6.7854   11.3947   -6.0183 H      0
   -5.8690   13.3442   -6.0415 C      0
   -4.8724   13.7689   -6.1620 H      0
   -6.5233   13.7244   -6.8260 H      0
   -6.2685   13.6256   -5.0671 H      0
    6.9022   18.7689    5.7233 C      0
   11.9022   23.7689   10.7233 H      0
   16.9022   28.7689   15.7233 H      0
   21.9022   33.7689   20.7233 C      0
   26.9022   38.7689   25.7233 H      0
   31.9022   43.7689   30.7233 H      0
   36.9022   48.7689   35.7233 C      0
   41.9022   53.7689   40.7233 H      0
   46.9022   58.7689   45.7233 H      0
   51.9022   63.7689   50.7233 C      0
   56.9022   68.7689   55.7233 H      0
   61.9022   73.7689   60.7233 H      0
   66.9022   78.7689   65.7233 C      0
   71.9022   83.7689   70.7233 H      0
   76.9022   88.7689   75.7233 H      0
   81.9022   93.7689   80.7233 C      0
   86.9022   98.7689   85.7233 H      0
   91.9022  103.7689   90.7233 H      0
   96.9022  108.7689   95.7233 C      0
  101.9022  113.7689  100.7233 H      0
  106.9022  118.7689  105.7233 H      0
  111.9022  123.7689  110.7233 C      0
  116.9022  128.7689  115.7233 H      0
  121.9022  133.7689  120.7233 H      0
  126.9022  138.7689  125.7233 C      0
  131.9022  143.7689  130.7233 H      0
  136.9022  148.7689  135.7233 H      0
  141.9022  153.7689  140.7233 C      0
  146.9022  158.7689  145.7233 H      0
  151.9022  163.7689  150.7233 H      0
  156.9022  168.7689  155.7233 C      0
  161.9022  173.7689  160.7233 H      0
  166.9022  178.7689  165.7233 H      0
  171.9022  183.7689  170.7233 H      0
  1  2  1
  1  3  1
  3  4  1
  3  5  1
  5  6  1
  5  7  1
  7  8  1
  7  9  1
  7 10  1
 10 11  1
 10 12  1
 10 13  1
 13 14  1
 13 15  1
 13 16  1
 16 17  1
 16 18  1
 16 19  1
 19 20  1
 19 21  1
 19 22  1
 22 23  1
 22 24  1
 22 25  1
 25 26  1
 25 27  1
 25 28  1
 28 29  1
 28 30  1
 28 31  1
 31 32  1
 31 33  1
 31 34  1
 34 35  1
 34 36  1
 34 37  1
 37 38  1
 37 39  1
 37 40  1
M  END
>  <MOL_ID>
molbank-2023-M1637-s004-mod

>  <DOI>
10.3390/M1637

$$$$

File : molbank-2023-M1637-s003.mol

 35 34  0  0  0  0  0  0  0  0999 V2000
    3.3813    3.7463   14.4572 O      0
    3.3015    3.1564   15.0210 H      0
    2.6913    4.1697   14.3265 H      0
    3.8172    3.1881   13.2596 N      0
    4.6249    2.8983   13.3471 H      0
    3.2959    3.5988   12.1319 C      0
    4.0006    3.0745   10.9028 C      0
    4.6274    3.7467   10.5919 H      0
    4.5114    2.2871   11.1476 H      0
    2.3222    4.3534   12.0635 O      0
    3.0676    2.7169    9.7683 C      0
    2.5197    3.4870    9.5503 H      0
    2.4776    2.0017   10.0533 H      0
    3.8263    2.2749    8.5272 C      0
    4.4128    2.9956    8.2482 H      0
    4.3836    1.5152    8.7572 H      0
    2.9383    1.8912    7.3598 C      0
    2.3784    2.6487    7.1286 H      0
    2.3556    1.1657    7.6336 H      0
    3.7163    1.4590    6.1253 C      0
    4.3047    2.1832    5.8610 H      0
    4.2731    0.7002    6.3604 H      0
    2.8643    1.0809    4.9490 C      0
    2.3040    1.8367    4.7132 H      0
    2.2807    0.3507    5.2075 H      0
    3.6603    0.6611    3.7250 C      0
    4.2466    1.3913    3.4709 H      0
    4.2200   -0.0945    3.9630 H      0
    2.8192    0.2830    2.5331 C      0
    2.2507    1.0317    2.2981 H      0
    2.2437   -0.4597    2.7782 H      0
    3.6369   -0.1115    1.3231 C      0
    3.0480   -0.3462    0.6010 H      0
    4.1903   -0.8651    1.5409 H      0
    4.1906    0.6258    1.0564 H      0
  1  2  1
  1  3  1
  1  4  1
  4  5  1
  4  6  1
  6  7  1
  6 10  1
  7  8  1
  7  9  1
  7 11  1
 11 12  1
 11 13  1
 11 14  1
 14 15  1
 14 16  1
 14 17  1
 17 18  1
 17 19  1
 17 20  1
 20 21  1
 20 22  1
 20 23  1
 23 24  1
 23 25  1
 23 26  1
 26 27  1
 26 28  1
 26 29  1
 29 30  1
 29 31  1
 29 32  1
 32 33  1
 32 34  1
 32 35  1
M  END
>  <MOL_ID>
molbank-2023-M1637-s003

>  <DOI>
10.3390/M1637

$$$$

File : molbank-2023-M1637-s003-mod.mol

 35 34  0  0  0  0  0  0  0  0999 V2000
    0.0021   -0.0041    0.0020 O      0
    0.8451    0.0043    0.5582 H      0
   -0.8410   -0.0124   -0.5541 H      0
   -0.0162    1.3458    0.0094 N      0
    0.9207    1.7202    0.0025 H      0
   -0.7784    1.8556    1.1571 C      0
   -0.2103    3.2102    1.5854 C      0
    0.8572    3.1107    1.7822 H      0
   -0.3667    3.9379    0.7892 H      0
   -2.1501    2.0098    0.7874 O      0
   -0.9211    3.6828    2.8552 C      0
   -1.9885    3.7823    2.6584 H      0
   -0.7647    2.9551    3.6514 H      0
   -0.3530    5.0374    3.2835 C      0
    0.7145    4.9379    3.4802 H      0
   -0.5094    5.7651    2.4872 H      0
   -1.0638    5.5100    4.5532 C      0
   -2.1312    5.6095    4.3564 H      0
   -0.9074    4.7823    5.3495 H      0
   -0.4957    6.8646    4.9815 C      0
    0.5718    6.7651    5.1783 H      0
   -0.6521    7.5923    4.1853 H      0
   -1.2065    7.3372    6.2513 C      0
   -2.2740    7.4367    6.0545 H      0
   -1.0501    6.6095    7.0475 H      0
   -0.6384    8.6918    6.6796 C      0
    0.4291    8.5922    6.8764 H      0
   -0.7948    9.4195    5.8833 H      0
   -1.3492    9.1644    7.9493 C      0
   -2.4167    9.2639    7.7525 H      0
   -1.1928    8.4367    8.7456 H      0
   -0.7811   10.5190    8.3776 C      0
   -1.2875   10.8557    9.2822 H      0
    0.2863   10.4194    8.5744 H      0
   -0.9375   11.2467    7.5814 H      0
  1  2  1
  1  3  1
  1  4  1
  4  5  1
  4  6  1
  6  7  1
  6 10  1
  7  8  1
  7  9  1
  7 11  1
 11 12  1
 11 13  1
 11 14  1
 14 15  1
 14 16  1
 14 17  1
 17 18  1
 17 19  1
 17 20  1
 20 21  1
 20 22  1
 20 23  1
 23 24  1
 23 25  1
 23 26  1
 26 27  1
 26 28  1
 26 29  1
 29 30  1
 29 31  1
 29 32  1
 32 33  1
 32 34  1
 32 35  1
M  END
>  <MOL_ID>
molbank-2023-M1637-s003-mod

>  <DOI>
10.3390/M1637

$$$$

File : molbank-2023-M1637-s002.mol

 22 21  0  0  0  0  0  0  0  0999 V2000
    1.2654    3.0299    9.0725 O      0
    1.6891    2.3805    8.5545 H      0
    0.8265    2.4610   10.2683 N      0
    0.0838    1.9210   10.2337 H      0
    1.3417    2.8890   11.4051 C      0
    2.3115    3.6556   11.4680 O      0
    0.6359    2.3595   12.6334 C      0
    0.1207    1.5755   12.3869 H      0
    0.0149    3.0324   12.9542 H      0
    1.5876    1.9902   13.7602 C      0
    2.1418    2.7561   13.9775 H      0
    2.1707    1.2725   13.4664 H      0
    0.8280    1.5464   15.0046 C      0
    0.2474    2.2687   15.2916 H      0
    0.2661    0.7895   14.7759 H      0
    1.7339    1.1548   16.1611 C      0
    2.3162    0.4326   15.8773 H      0
    2.2928    1.9118   16.3967 H      0
    0.9549    0.7115   17.3877 C      0
    0.3624   -0.0053   17.1500 H      0
    0.4433    1.4501   17.7269 H      0
    1.5664    0.4096   18.0642 H      0
  1  2  1
  1  3  1
  3  4  1
  3  5  1
  5  6  1
  5  7  1
  7  8  1
  7  9  1
  7 10  1
 10 11  1
 10 12  1
 10 13  1
 13 14  1
 13 15  1
 13 16  1
 16 17  1
 16 18  1
 16 19  1
 19 20  1
 19 21  1
 19 22  1
M  END
>  <MOL_ID>
molbank-2023-M1637-s002

>  <DOI>
10.3390/M1637

$$$$

File : molbank-2023-M1637-s002-mod.mol

 22 21  0  0  0  0  0  0  0  0999 V2000
   -0.7706    1.5126    1.1505 O      0
   -1.6774    1.1803    1.1994 H      0
   -0.0116    1.0048    0.0076 N      0
    0.0021   -0.0041    0.0020 H      0
    1.3525    1.5499   -0.0025 C      0
    1.2953    2.9752   -0.0872 O      0
    2.0734    1.1440    1.2845 C      0
    1.5827    1.6108    2.1385 H      0
    2.0393    0.0600    1.3936 H      0
    3.5311    1.6044    1.2195 C      0
    4.0218    1.1376    0.3654 H      0
    3.5652    2.6884    1.1103 H      0
    4.2520    1.1985    2.5065 C      0
    3.7613    1.6653    3.3605 H      0
    4.2179    0.1145    2.6157 H      0
    5.7096    1.6589    2.4415 C      0
    6.2003    1.1921    1.5874 H      0
    5.7437    2.7429    2.3323 H      0
    6.4305    1.2530    3.7285 C      0
    6.3964    0.1690    3.8377 H      0
    7.4690    1.5810    3.6822 H      0
    5.9398    1.7198    4.5825 H      0
  1  2  1
  1  3  1
  3  4  1
  3  5  1
  5  6  1
  5  7  1
  7  8  1
  7  9  1
  7 10  1
 10 11  1
 10 12  1
 10 13  1
 13 14  1
 13 15  1
 13 16  1
 16 17  1
 16 18  1
 16 19  1
 19 20  1
 19 21  1
 19 22  1
M  END
>  <MOL_ID>
molbank-2023-M1637-s002-mod

>  <DOI>
10.3390/M1637

$$$$

File : molbank-2023-M1636-s002.mol

 59 63  0  0  0  0  0  0  0  0999 V2000
    5.5800    4.9579   10.1736 Br     0
    5.2942    4.9714    3.5931 P      0
    9.2102    1.1732    0.3628 O      0
    3.1801    1.6034    5.8422 N      0
    5.6272    7.0619    1.9697 N      0
    3.7948    7.1662    3.6209 N      0
    3.5950    5.6965    1.6296 N      0
    3.9917    1.9455    4.8023 C      0
    3.9056    1.6086    3.9181 H      0
    4.9581    2.8482    5.2062 C      0
    5.2983    3.8911    7.5776 C      0
    6.0384    4.4468    7.3645 H      0
    4.7622    3.8601    8.8519 C      0
    3.6574    3.0861    9.2082 C      0
    3.3196    3.1140   10.0954 H      0
    3.0578    2.2763    8.2601 C      0
    2.3105    1.7331    8.4838 H      0
    3.5752    2.2796    6.9815 C      0
    4.7022    3.0698    6.6154 C      0
    6.0468    3.5473    4.4427 C      0
    6.6941    3.9109    5.1135 H      0
    6.8569    2.8108    3.3876 C      0
    6.2940    1.9211    2.4891 C      0
    5.3726    1.7052    2.5669 H      0
    7.0477    1.3345    1.4697 C      0
    6.6485    0.7106    0.8761 H      0
    8.3796    1.6734    1.3347 C      0
    8.6159    0.2460   -0.5745 C      0
    8.2257   -0.5085   -0.0855 H      0
    9.3056   -0.0855   -1.1883 H      0
    7.9159    0.7015   -1.0860 H      0
    8.9742    2.5631    2.2440 C      0
    9.8966    2.7757    2.1678 H      0
    8.2169    3.1285    3.2462 C      0
    8.6209    3.7425    3.8497 H      0
    6.4443    6.0533    2.6576 C      0
    7.0825    6.4913    3.2756 H      0
    6.9583    5.5210    2.0001 H      0
    4.3089    6.1658    4.5561 C      0
    3.5586    5.7054    5.0098 H      0
    4.8726    6.6000    5.2447 H      0
    4.1046    4.4907    2.2937 C      0
    4.5507    3.9057    1.6308 H      0
    3.3540    3.9861    2.6963 H      0
    2.9012    6.5682    2.6047 C      0
    2.4459    7.2962    2.1137 H      0
    2.2057    6.0365    3.0674 H      0
    4.8805    7.8962    2.9287 C      0
    4.4902    8.6681    2.4461 H      0
    5.5104    8.2507    3.6046 H      0
    4.6885    6.4688    1.0183 C      0
    5.1924    5.8720    0.4092 H      0
    4.2954    7.1922    0.4693 H      0
    2.3906    0.9614    5.8098 H      0
    8.0944    6.8159    5.9923 B      0
    8.4791    7.2966    7.2223 F      0
    7.7780    7.8848    5.1619 F      0
    7.0024    6.0224    6.0981 F      0
    9.1082    6.0941    5.4524 F      0
  1 13  1
  2 20  1
  2 36  1
  2 39  1
  2 42  1
  3 27  1
  3 28  1
  4  8  1
  4 18  1
  4 54  1
  5 36  1
  5 48  1
  5 51  1
  6 39  1
  6 45  1
  6 48  1
  7 42  1
  7 45  1
  7 51  1
  8  9  1
  8 10  1
 10 19  1
 10 20  1
 11 12  1
 11 13  1
 11 19  1
 13 14  1
 14 15  1
 14 16  1
 16 17  1
 16 18  1
 18 19  1
 20 21  1
 20 22  1
 22 23  1
 22 34  1
 23 24  1
 23 25  1
 25 26  1
 25 27  1
 27 32  1
 28 29  1
 28 30  1
 28 31  1
 32 33  1
 32 34  1
 34 35  1
 36 37  1
 36 38  1
 39 40  1
 39 41  1
 42 43  1
 42 44  1
 45 46  1
 45 47  1
 48 49  1
 48 50  1
 51 52  1
 51 53  1
 55 56  1
 55 57  1
 55 58  1
 55 59  1
M  END
>  <MOL_ID>
molbank-2023-M1636-s002

>  <DOI>
10.3390/M1636

$$$$

File : molbank-2023-M1636-s002-mod.mol

 59 63  0  0  0  0  0  0  0  0999 V2000
   -5.7733   -5.5772   -1.2708 Br     0
   -2.4549   -4.8217    0.4516 P      0
   -0.6490    1.5670   -0.5062 O      0
   -1.3224   -7.1309   -2.5512 N      0
   -3.1027   -6.4246    2.6206 N      0
   -1.0658   -5.2617    2.7292 N      0
   -1.3776   -7.1805    1.2161 N      0
   -0.4444   -5.9595   -2.2686 C      0
    0.2452   -5.8022   -3.0979 H      0
   -1.3739   -4.7291   -2.1119 C      0
   -3.7867   -4.4340   -2.9887 C      0
   -3.4208   -4.2003   -3.9885 H      0
   -5.0987   -5.2297   -3.0844 C      0
   -4.8943   -6.5595   -3.8038 C      0
   -4.6280   -6.3654   -4.8428 H      0
   -3.7796   -7.3891   -3.1456 C      0
   -3.6191   -8.3081   -3.7094 H      0
   -2.5197   -6.5461   -3.1638 C      0
   -2.7814   -5.3085   -2.2621 C      0
   -1.1986   -4.0968   -0.7298 C      0
   -0.1932   -4.3013   -0.3615 H      0
   -1.4068   -2.5844   -0.8308 C      0
   -1.3416   -1.9661    0.5673 C      0
   -0.3664   -2.1699    1.0095 H      0
   -1.5499   -0.4537    0.4663 C      0
   -1.5035   -0.0133    1.4623 H      0
   -0.4545    0.1544   -0.4119 C      0
    0.5594    2.3098   -0.6790 C      0
    0.3266    3.3728   -0.7418 H      0
    1.2198    2.1321    0.1698 H      0
    1.0537    1.9912   -1.5968 H      0
   -0.5197   -0.4638   -1.8099 C      0
    0.2607   -0.0306   -2.4355 H      0
   -0.3114   -1.9762   -1.7089 C      0
    0.6638   -2.1800   -1.2666 H      0
   -3.7089   -5.5454    1.6307 C      0
   -4.2225   -4.7306    2.1485 H      0
   -4.4488   -6.1128    1.0594 H      0
   -1.4876   -4.1210    1.8951 C      0
   -0.6129   -3.5872    1.5306 H      0
   -2.1202   -3.4533    2.4757 H      0
   -1.8854   -6.5448   -0.0156 C      0
   -2.7219   -7.1175   -0.4089 H      0
   -1.0900   -6.4843   -0.7547 H      0
   -0.4467   -6.3213    1.9389 C      0
    0.2337   -5.8602    1.2138 H      0
    0.1535   -6.9475    2.6090 H      0
   -2.1588   -5.7404    3.5093 C      0
   -2.6555   -4.9000    3.9926 H      0
   -1.7972   -6.4370    4.2645 H      0
   -2.4672   -7.6101    2.0346 C      0
   -2.1001   -8.2588    2.8286 H      0
   -3.1902   -8.1487    1.4238 H      0
   -0.8719   -7.7765   -3.1823 H      0
    6.8824    9.7427   10.3744 B      0
    6.9009    8.3728   10.3668 F      0
    8.1676   10.2169   10.3646 F      0
    6.2198   10.1965    9.2645 F      0
    6.2411   10.1845   11.5015 F      0
  1 13  1
  2 20  1
  2 36  1
  2 39  1
  2 42  1
  3 27  1
  3 28  1
  4  8  1
  4 18  1
  4 54  1
  5 36  1
  5 48  1
  5 51  1
  6 39  1
  6 45  1
  6 48  1
  7 42  1
  7 45  1
  7 51  1
  8  9  1
  8 10  1
 10 19  1
 10 20  1
 11 12  1
 11 13  1
 11 19  1
 13 14  1
 14 15  1
 14 16  1
 16 17  1
 16 18  1
 18 19  1
 20 21  1
 20 22  1
 22 23  1
 22 34  1
 23 24  1
 23 25  1
 25 26  1
 25 27  1
 27 32  1
 28 29  1
 28 30  1
 28 31  1
 32 33  1
 32 34  1
 34 35  1
 36 37  1
 36 38  1
 39 40  1
 39 41  1
 42 43  1
 42 44  1
 45 46  1
 45 47  1
 48 49  1
 48 50  1
 51 52  1
 51 53  1
 55 56  1
 55 57  1
 55 58  1
 55 59  1
M  END
>  <MOL_ID>
molbank-2023-M1636-s002-mod

>  <DOI>
10.3390/M1636

$$$$

File : molbank-2023-M1635-s004.mol

119 96  0  0  0  0  0  0  0  0999 V2000
    1.8618    0.7032    0.2824 O      0
    2.3942    2.9353    0.0229 O      0
    0.3453    2.3897    1.0076 O      0
    0.6201    1.9592   -1.2423 O      0
    1.2611    2.0355    0.0294 Cl     0
    9.0196    4.9439   -6.8241 C      0
    8.5294    4.1668   -6.9710 H      0
   10.2125    5.1120   -7.4939 C      0
   10.5090    4.4614   -8.0874 H      0
   10.9698    6.2556   -7.2782 C      0
   10.4879    7.1909   -6.3699 C      0
   10.9739    7.9649   -6.1962 H      0
    9.2771    6.9692   -5.7173 C      0
    8.7004    7.8994   -4.7288 C      0
    9.3404    9.0299   -4.2670 C      0
   10.2034    9.2250   -4.5532 H      0
    8.6927    9.8778   -3.3758 C      0
    7.4092    9.5270   -2.9598 C      0
    6.9459   10.0729   -2.3663 H      0
    6.8347    8.3714   -3.4254 C      0
    5.9869    8.1401   -3.1220 H      0
    9.3506   11.1527   -2.9197 C      0
    8.9613   11.8958   -3.4082 H      0
    9.1557   11.2845   -1.9789 H      0
    3.5029    4.9263   -2.4350 C      0
    3.4486    4.3996   -1.6698 H      0
    5.3654    1.9319   -6.4844 C      0
    5.3573    1.0657   -6.1466 H      0
    7.4163    3.4495   -0.9790 C      0
    2.3604    5.5086   -2.9598 C      0
    5.4017    4.4944   -7.3966 C      0
    6.0763    8.0609   -7.1542 C      0
    6.4442    8.6362   -6.5206 H      0
    2.4808    6.3025   -4.0838 C      0
    1.7348    6.7315   -4.4349 H      0
    4.7257    5.1303   -3.0533 C      0
    7.6257    2.7015    0.3111 C      0
    8.1207    1.8881    0.1259 H      0
    8.1632    3.2455    0.9064 H      0
    3.7069    6.4525   -4.6753 C      0
    3.7711    6.9772   -5.4406 H      0
    8.2808    4.3558   -3.0189 C      0
    9.0090    4.5010   -3.5800 H      0
    8.4822    3.6805   -1.8415 C      0
    9.3332    3.3765   -1.6182 H      0
    1.0070    5.2987   -2.3129 C      0
    0.6942    4.4020   -2.5132 H      0
    1.1004    5.3715   -1.3492 H      0
    5.9388    4.2264   -6.1791 N      0
    6.0049    6.7482   -6.8647 N      0
    8.5359    5.8655   -5.9627 N      0
    7.4495    7.5546   -4.3107 N      0
    7.0722    4.8178   -3.3943 N      0
    4.8252    5.8687   -4.1939 N      0
    6.0097    4.5925   -2.5667 C      0
    5.0537    7.7558   -9.3010 C      0
    6.1645    3.9222   -1.3625 C      0
    5.4280    3.7866   -0.8110 H      0
    5.4575    5.9179   -7.7916 C      0
    5.9281    2.9507   -5.7478 C      0
    6.3134    2.7512   -4.9253 H      0
   10.7485   11.1741   -3.1010 O      0
   11.0893   10.5612   -2.6773 H      0
    0.0409    6.2378   -2.7575 O      0
    0.2916    6.9954   -2.5705 H      0
    6.4266    2.3670    0.9580 O      0
    5.9783    1.8827    0.4713 H      0
    4.8131    2.1882   -7.7210 C      0
    4.9755    6.4016   -9.0014 C      0
    4.5979    5.8140   -9.6140 H      0
    4.8429    3.4976   -8.1847 C      0
    4.4914    3.7057   -9.0205 H      0
    5.6262    8.5937   -8.3545 C      0
    5.7065    9.5039   -8.5244 H      0
    6.6555    5.8450   -5.1316 Ru     0
    3.7534    0.0284   -7.7782 O      0
    3.2561    0.1840   -7.1447 H      0
    3.9767    1.1168   -8.4251 C      0
    3.1209    1.5092   -8.6579 H      0
    4.4229    0.8863   -9.2552 H      0
   11.6659    0.7376   14.3637 C      0
   12.3100    1.1914   15.5240 C      0
   11.7104    1.7471   16.0278 H      0
   13.0880    1.7001   15.2816 H      0
   12.5745    0.4401   16.0602 H      0
   11.1062    0.1239   13.5813 N      0
    5.1020    4.0663   12.9421 O      0
    3.1905    3.1992   13.6119 O      0
    3.9956    2.7900   11.4555 O      0
    5.0812    1.7830   13.2188 O      0
    4.3485    2.9369   12.8394 Cl     0
    3.6653    1.4924   -9.6712 O      0
    3.3565    0.8486  -10.0758 H      0
    4.3765    1.0616   -8.6255 C      0
    5.1605    0.5903   -8.9480 H      0
    3.8419    0.4330   -8.1160 H      0
   11.8537    9.0095   -1.8301 O      0
   11.2678    9.8132   -0.6717 O      0
    4.1479    7.2906  -11.5166 O      0
    3.8650    7.6366  -12.2055 H      0
    4.6863    8.2945  -10.6693 C      0
    4.0365    9.0072  -10.5662 H      0
    5.4768    8.6713  -11.0853 H      0
    4.3684    8.2725  -10.5338 C      0
    4.4814    7.6564  -11.2742 H      0
    3.4198    8.3970  -10.3735 H      0
    4.9989    9.5168  -10.8124 O      0
    4.7217    9.8110  -11.5261 H      0
   13.0010    8.4944   -1.1030 O      0
   12.8391    5.1976   -8.4633 O      0
   13.0129    4.6895   -7.8450 H      0
   12.3023    6.3542   -7.9690 C      0
   12.2128    6.9817   -8.7037 H      0
   12.9363    6.7339   -7.3412 H      0
   12.2125    6.6287   -8.0988 C      0
   12.9620    6.1689   -7.6885 H      0
   12.0931    6.2339   -8.9766 H      0
   12.5751    7.8264   -8.2877 O      0
   11.9866    8.3407   -8.0435 H      0
  1  5  1
  2  5  1
  3  5  1
  4  5  1
  6  7  1
  6  8  1
  6 51  1
  8  9  1
  8 10  1
 10 11  1
 11 12  1
 11 13  1
 13 14  1
 13 51  1
 14 15  1
 14 52  1
 15 16  1
 15 17  1
 17 18  1
 17 22  1
 18 19  1
 18 20  1
 20 21  1
 20 52  1
 22 23  1
 22 24  1
 22 62  1
 25 26  1
 25 30  1
 25 36  1
 27 28  1
 27 60  1
 27 68  1
 29 37  1
 29 44  1
 29 57  1
 30 34  1
 30 46  1
 31 49  1
 31 59  1
 31 71  1
 32 33  1
 32 50  1
 32 73  1
 34 35  1
 34 40  1
 36 54  1
 36 55  1
 37 38  1
 37 39  1
 37 66  1
 40 41  1
 40 54  1
 42 43  1
 42 44  1
 42 53  1
 44 45  1
 46 47  1
 46 48  1
 46 64  1
 49 60  1
 49 75  1
 50 59  1
 50 75  1
 51 75  1
 52 75  1
 53 55  1
 53 75  1
 54 75  1
 55 57  1
 56 69  1
 56 73  1
 57 58  1
 59 69  1
 60 61  1
 62 63  1
 64 65  1
 66 67  1
 68 71  1
 68 78  1
 69 70  1
 71 72  1
 73 74  1
 76 77  1
 76 78  1
 78 79  1
 78 80  1
 81 82  1
 81 86  1
 82 83  1
 82 84  1
 82 85  1
 87 91  1
 88 91  1
 89 91  1
 90 91  1
M  END
>  <MOL_ID>
molbank-2023-M1635-s004

>  <DOI>
10.3390/M1635

$$$$

File : molbank-2023-M1635-s004-mod.mol

119 96  0  0  0  0  0  0  0  0999 V2000
   -0.0199    1.6158    0.0109 O      0
    0.0240   -1.6239   -0.0069 O      0
    1.1365    0.0177   -1.1543 O      0
   -1.1323   -0.0258    1.1583 O      0
    0.0021   -0.0041    0.0020 Cl     0
   15.1135   11.5434   15.3562 C      0
   15.1282   10.4560   15.3502 H      0
   16.5523   12.0800   15.3453 C      0
   17.0910   11.6835   16.2080 H      0
   17.2806   11.6672   14.0664 C      0
   16.4685   12.0822   12.8270 C      0
   16.9538   11.7180   11.9267 H      0
   15.0914   11.4385   12.9609 C      0
   14.2084   11.5073   11.7566 C      0
   14.7445   12.2649   10.5414 C      0
   15.7567   11.9427   10.3302 H      0
   13.8131   11.8855    9.3739 C      0
   12.3695   12.2723    9.6932 C      0
   11.7164   11.8900    8.9039 H      0
   11.9097   11.6958   11.0415 C      0
   11.8190   10.6172   10.9614 H      0
   14.2673   12.6119    8.1059 C      0
   14.1423   13.6866    8.2383 H      0
   15.3172   12.3890    7.9158 H      0
    8.2723   12.5971   14.4496 C      0
    8.2936   13.2291   13.5620 H      0
   12.1790   10.9507   18.4020 C      0
   13.2621   10.9120   18.5376 H      0
   10.8338   15.8126   15.7803 C      0
    7.4801   11.3177   14.1611 C      0
   11.6846    9.4566   15.9817 C      0
   12.5092    8.8910   12.4320 C      0
   11.4346    8.7771   12.2799 H      0
    8.2096   10.4205   13.1680 C      0
    8.1881   10.8846   12.1784 H      0
    9.7008   12.2348   14.8366 C      0
   10.8582   15.6771   17.3037 C      0
    9.8364   15.6489   17.6823 H      0
   11.3730   14.7564   17.5784 H      0
    9.6752   10.1924   13.5775 C      0
   10.1541    9.6127   12.7916 H      0
   12.7835   14.2919   15.1622 C      0
   13.7250   14.2881   14.6046 H      0
   12.2486   15.7296   15.2211 C      0
   12.2622   16.1554   14.2128 H      0
    7.1952   10.5554   15.4549 C      0
    8.1341   10.2093   15.8870 H      0
    6.6911   11.2147   16.1616 H      0
   12.4037   10.7494   16.0053 N      0
   12.7860    9.4485   13.7454 N      0
   14.4436   12.0381   14.1561 N      0
   12.8754   12.0756   12.0549 N      0
   11.8016   13.4781   14.4692 N      0
   10.3127   11.4864   13.7105 N      0
   10.5533   13.4009   15.2555 C      0
   12.5205    6.6158   13.5241 C      0
    9.8908   14.7739   15.1619 C      0
    8.9497   14.7546   15.7070 H      0
   11.9539    8.6957   14.7199 C      0
   11.8700   11.6035   17.0423 C      0
   10.7898   11.6989   16.9532 H      0
   13.4790   12.1736    6.9975 O      0
   13.7125   12.5935    6.1583 H      0
    6.3586    9.4321   15.1715 O      0
    6.1365    8.9011   15.9485 H      0
   11.5455   16.7944   17.8703 O      0
   11.5994   16.7748   18.8356 H      0
   11.6073    9.5390   18.4790 C      0
   12.6184    7.3288   14.8838 C      0
   12.0908    6.7599   15.6415 H      0
   12.0101    8.6987   17.2641 C      0
   11.4599    7.7575   17.2659 H      0
   13.1274    7.4761   12.4153 C      0
   12.9274    7.0159   11.4477 H      0
   12.3964   11.4970   14.0336 Ru     0
    9.7442   10.1944   19.8697 O      0
    8.7924   10.2597   20.0274 H      0
   10.0862    9.5895   18.6210 C      0
    9.6645   10.1767   17.8052 H      0
    9.6842    8.5770   18.5855 H      0
   24.2737   23.4696   25.8198 C      0
   22.8622   22.8807   25.8640 C      0
   22.2806   23.2681   25.0274 H      0
   22.9194   21.7944   25.7946 H      0
   22.3811   23.1601   26.8013 H      0
   25.0575   22.9475   26.9471 N      0
   31.1700   31.7092   33.1123 O      0
   31.2139   28.4696   33.0945 O      0
   32.3264   30.1111   31.9471 O      0
   30.0575   30.0676   34.2597 O      0
   31.1920   30.0894   33.1034 Cl     0
   37.3264   36.7092   39.2597 O      0
   42.3264   41.7092   44.2597 H      0
   47.3264   46.7092   49.2597 C      0
   52.3264   51.7092   54.2597 H      0
   57.3264   56.7092   59.2597 H      0
   62.3264   61.7092   64.2597 O      0
   67.3264   66.7092   69.2597 O      0
   72.3264   71.7092   74.2597 O      0
   77.3264   76.7092   79.2597 H      0
   82.3264   81.7092   84.2597 C      0
   87.3264   86.7092   89.2597 H      0
   92.3264   91.7092   94.2597 H      0
   97.3264   96.7092   99.2597 C      0
  102.3264  101.7092  104.2597 H      0
  107.3264  106.7092  109.2597 H      0
  112.3264  111.7092  114.2597 O      0
  117.3264  116.7092  119.2597 H      0
  122.3264  121.7092  124.2597 O      0
  127.3264  126.7092  129.2597 O      0
  132.3264  131.7092  134.2597 H      0
  137.3264  136.7092  139.2597 C      0
  142.3264  141.7092  144.2597 H      0
  147.3264  146.7092  149.2597 H      0
  152.3264  151.7092  154.2597 C      0
  157.3264  156.7092  159.2597 H      0
  162.3264  161.7092  164.2597 H      0
  167.3264  166.7092  169.2597 O      0
  172.3264  171.7092  174.2597 H      0
  1  5  1
  2  5  1
  3  5  1
  4  5  1
  6  7  1
  6  8  1
  6 51  1
  8  9  1
  8 10  1
 10 11  1
 11 12  1
 11 13  1
 13 14  1
 13 51  1
 14 15  1
 14 52  1
 15 16  1
 15 17  1
 17 18  1
 17 22  1
 18 19  1
 18 20  1
 20 21  1
 20 52  1
 22 23  1
 22 24  1
 22 62  1
 25 26  1
 25 30  1
 25 36  1
 27 28  1
 27 60  1
 27 68  1
 29 37  1
 29 44  1
 29 57  1
 30 34  1
 30 46  1
 31 49  1
 31 59  1
 31 71  1
 32 33  1
 32 50  1
 32 73  1
 34 35  1
 34 40  1
 36 54  1
 36 55  1
 37 38  1
 37 39  1
 37 66  1
 40 41  1
 40 54  1
 42 43  1
 42 44  1
 42 53  1
 44 45  1
 46 47  1
 46 48  1
 46 64  1
 49 60  1
 49 75  1
 50 59  1
 50 75  1
 51 75  1
 52 75  1
 53 55  1
 53 75  1
 54 75  1
 55 57  1
 56 69  1
 56 73  1
 57 58  1
 59 69  1
 60 61  1
 62 63  1
 64 65  1
 66 67  1
 68 71  1
 68 78  1
 69 70  1
 71 72  1
 73 74  1
 76 77  1
 76 78  1
 78 79  1
 78 80  1
 81 82  1
 81 86  1
 82 83  1
 82 84  1
 82 85  1
 87 91  1
 88 91  1
 89 91  1
 90 91  1
M  END
>  <MOL_ID>
molbank-2023-M1635-s004-mod

>  <DOI>
10.3390/M1635

$$$$

File : molbank-2023-M1635-s003.mol

 94 99  0  0  0  0  0  0  0  0999 V2000
    5.3305    1.9502    6.3474 C      0
    5.9983    2.1137    5.7208 H      0
    5.4946    0.9165    7.2387 C      0
    6.2686    0.4011    7.2220 H      0
    4.5216    0.6573    8.1383 C      0
    4.6252   -0.0370    8.7482 H      0
    3.3651    1.4287    8.1522 C      0
    2.6788    1.2435    8.7510 H      0
    3.2541    2.4852    7.2498 C      0
    2.1293    3.4156    7.2096 C      0
    1.0287    3.3356    8.0454 C      0
    0.9523    2.6414    8.6581 H      0
    0.0394    4.3076    7.9609 C      0
   -0.7009    4.2706    8.5223 H      0
    0.1587    5.3259    7.0405 C      0
   -0.4922    5.9863    6.9739 H      0
    1.2619    5.3413    6.2212 C      0
    1.3390    6.0295    5.5988 H      0
    3.0573    6.1797    2.8209 C      0
    2.7143    5.4123    2.4217 H      0
    2.9866    7.3687    2.1444 C      0
    2.5973    7.4026    1.3002 H      0
    3.4908    8.5134    2.7114 C      0
    3.4491    9.3250    2.2595 H      0
    4.0629    8.4332    3.9714 C      0
    4.4163    9.1954    4.3720 H      0
    4.1060    7.2310    4.6216 C      0
    4.6686    7.0354    5.9731 C      0
    5.1219    8.0722    6.7882 C      0
    5.0634    8.9547    6.4998 H      0
    5.6576    7.7821    8.0274 C      0
    5.9807    8.4641    8.5708 H      0
    5.7102    6.4892    8.4447 C      0
    6.0509    6.2794    9.2833 H      0
    5.2501    5.4956    7.6060 C      0
    5.2929    4.6131    7.8985 H      0
    8.5397    3.7460    0.8137 C      0
    8.7776    2.8172    0.6778 H      0
    8.1227    4.0670   -0.0014 H      0
    7.5513    3.8417    1.9393 C      0
    7.7472    4.6134    3.0649 C      0
    8.5529    5.0636    3.1855 H      0
    6.7491    4.7199    4.0158 C      0
    6.8991    5.2519    4.7643 H      0
    5.3880    3.2961    2.8153 C      0
    6.3552    3.1517    1.8367 C      0
    6.2025    2.5920    1.1103 H      0
    4.0579    2.6528    2.7433 C      0
    3.6957    1.7403    1.7646 C      0
    4.3076    1.4873    1.1117 H      0
    2.4076    1.2065    1.7660 C      0
    1.5289    1.6292    2.7391 C      0
    0.6598    1.2991    2.7530 H      0
    1.9298    2.5272    3.6803 C      0
    1.3224    2.7895    4.3332 H      0
    3.1827    3.0552    3.7053 N      0
    5.5774    4.0898    3.8993 N      0
    4.2359    2.7358    6.3501 N      0
    2.2372    4.4141    6.2725 N      0
    4.7383    5.7440    6.3779 N      0
    3.6134    6.0896    4.0546 N      0
    9.7061    4.4885    1.0549 O      0
   10.2218    4.4002    0.4228 H      0
    3.9277    4.3533    5.1155 Ru     0
    1.9143    0.2160    0.7347 C      0
    1.6795   -0.6141    1.1783 H      0
    1.1125    0.5678    0.3174 H      0
    2.7847   -0.0247   -0.1705 O      0
    3.2489   -0.6603    0.0596 H      0
   10.2586    6.7885   -0.7582 O      0
    9.1922    7.9210   -2.4064 O      0
   10.3829    6.0109   -2.9900 O      0
    8.7005    5.7888   -1.8672 O      0
    9.7069    6.7142   -1.9803 Cl     0
    7.6947    0.9350    4.4732 O      0
    7.5321   -1.3917    4.4233 O      0
    7.6101   -0.1950    2.4328 O      0
    5.7133   -0.1203    3.7871 O      0
    7.1256   -0.1833    3.7797 Cl     0
   11.7924    3.2894   -1.7286 C      0
   10.9465    3.4128   -1.2905 H      0
   11.7422    3.6288   -2.6241 H      0
   12.0043    2.3513   -1.7535 H      0
   12.8365    4.0083   -0.9897 C      0
   12.8844    3.6720   -0.0804 H      0
   12.6219    4.9525   -0.9537 H      0
   16.4874    3.0302   -2.9443 C      0
   16.8358    2.8049   -3.8106 H      0
   16.9753    3.7831   -2.5936 H      0
   16.5921    2.2834   -2.3524 H      0
   15.0468    3.3819   -3.0607 C      0
   14.5880    2.6198   -3.4488 H      0
   14.9703    4.1132   -3.6900 H      0
   14.2615    3.7985   -1.7258 O      0
  1  2  1
  1  3  1
  1 58  1
  3  4  1
  3  5  1
  5  6  1
  5  7  1
  7  8  1
  7  9  1
  9 10  1
  9 58  1
 10 11  1
 10 59  1
 11 12  1
 11 13  1
 13 14  1
 13 15  1
 15 16  1
 15 17  1
 17 18  1
 17 59  1
 19 20  1
 19 21  1
 19 61  1
 21 22  1
 21 23  1
 23 24  1
 23 25  1
 25 26  1
 25 27  1
 27 28  1
 27 61  1
 28 29  1
 28 60  1
 29 30  1
 29 31  1
 31 32  1
 31 33  1
 33 34  1
 33 35  1
 35 36  1
 35 60  1
 37 38  1
 37 39  1
 37 40  1
 37 62  1
 40 41  1
 40 46  1
 41 42  1
 41 43  1
 43 44  1
 43 57  1
 45 46  1
 45 48  1
 45 57  1
 46 47  1
 48 49  1
 48 56  1
 49 50  1
 49 51  1
 51 52  1
 51 65  1
 52 53  1
 52 54  1
 54 55  1
 54 56  1
 56 64  1
 57 64  1
 58 64  1
 59 64  1
 60 64  1
 61 64  1
 62 63  1
 65 66  1
 65 67  1
 65 68  1
 68 69  1
 70 74  1
 71 74  1
 72 74  1
 73 74  1
 75 79  1
 76 79  1
 77 79  1
 78 79  1
 80 81  1
 80 82  1
 80 83  1
 80 84  1
 84 85  1
 84 86  1
 84 94  1
 87 88  1
 87 89  1
 87 90  1
 87 91  1
 91 92  1
 91 93  1
 91 94  1
M  END
>  <MOL_ID>
molbank-2023-M1635-s003

>  <DOI>
10.3390/M1635

$$$$

File : molbank-2023-M1635-s003-mod.mol

 94 99  0  0  0  0  0  0  0  0999 V2000
   -0.0126    1.0814    0.0080 C      0
    0.0021   -0.0041    0.0020 H      0
    1.4293    1.6137   -0.0029 C      0
    1.9859    1.1436    0.8123 H      0
    2.1315    1.3126   -1.3257 C      0
    2.2779    0.2337   -1.4175 H      0
    1.2893    1.8109   -2.5153 C      0
    1.7650    1.5359   -3.4489 H      0
   -0.0590    1.0986   -2.3992 C      0
   -0.9606    1.1697   -3.5890 C      0
   -0.4210    1.9201   -4.8070 C      0
    0.5686    1.5470   -5.0495 H      0
   -1.3910    1.6265   -5.9651 C      0
   -1.3926    0.5530   -6.1688 H      0
   -2.8089    2.0676   -5.5984 C      0
   -3.4954    1.7726   -6.3937 H      0
   -3.2564    1.4117   -4.2795 C      0
   -3.3023    0.3359   -4.4246 H      0
   -5.7661    1.3962   -0.9564 C      0
   -5.6033    2.4747   -0.9355 H      0
   -7.1520    1.1073   -1.5573 C      0
   -7.2333    1.5933   -2.5299 H      0
   -7.3710   -0.3973   -1.7238 C      0
   -8.3243   -0.5724   -2.2222 H      0
   -6.2329   -1.0104   -2.5605 C      0
   -6.2091   -0.5548   -3.5457 H      0
   -4.9360   -0.7039   -1.8205 C      0
   -3.6911   -1.3472   -2.4054 C      0
   -3.7784   -2.8722   -2.3905 C      0
   -4.5706   -3.1957   -3.0639 H      0
   -2.4371   -3.4406   -2.8693 C      0
   -2.2276   -3.0774   -3.8762 H      0
   -1.3289   -2.9705   -1.9233 C      0
   -0.3691   -3.3541   -2.2645 H      0
   -1.2867   -1.4299   -1.9254 C      0
   -1.0032   -1.1166   -2.9268 H      0
   -5.6265    1.0584    3.3175 C      0
   -5.9245    2.0187    3.7385 H      0
   -5.9261    1.0121    2.2705 H      0
   -4.1086    0.9057    3.4206 C      0
   -3.6619   -0.3764    2.7252 C      0
   -4.2980   -1.2032    3.0539 H      0
   -3.7446   -0.2567    1.1968 C      0
   -4.7826   -0.1745    0.8912 H      0
   -3.5662    2.1503    1.3363 C      0
   -3.4040    2.1407    2.8468 C      0
   -3.8487    3.0453    3.2644 H      0
   -2.9018    3.3250    0.6343 C      0
   -3.4170    4.6750    1.1147 C      0
   -3.1885    4.8027    2.1723 H      0
   -2.7232    5.7771    0.3042 C      0
   -2.9608    5.5572   -1.1907 C      0
   -2.3949    6.2961   -1.7592 H      0
   -2.5113    4.1482   -1.5956 C      0
   -1.4454    4.0368   -1.4033 H      0
   -3.2635    3.1747   -0.8043 N      0
   -2.9834    0.9091    0.7920 N      0
   -0.6940    1.6056   -1.1624 N      0
   -2.2776    1.7569   -3.2649 N      0
   -2.5718   -0.9164   -1.5421 N      0
   -4.7665    0.7592   -1.7916 N      0
   -6.2617    0.0030    4.0419 O      0
   -7.2278    0.0368    4.0198 H      0
   -2.7566    1.1692   -1.2920 Ru     0
   -3.2848    7.1407    0.7131 C      0
   -4.3374    7.1980    0.4360 H      0
   -3.1855    7.2660    1.7913 H      0
   -2.5592    8.1745    0.0446 O      0
   -2.8619    9.0680    0.2570 H      0
    8.3904   17.3076   10.2071 O      0
    8.4343   14.0680   10.1893 O      0
    9.5468   15.7096    9.0419 O      0
    7.2779   15.6661   11.3545 O      0
    8.4123   15.6878   10.1982 Cl     0
   15.6592   25.5473   17.5197 O      0
   15.7031   22.3076   17.5019 O      0
   16.8156   23.9492   16.3545 O      0
   14.5468   23.9057   18.6671 O      0
   15.6812   23.9275   17.5108 Cl     0
   23.5543   31.7696   24.5502 C      0
   23.5691   30.6797   24.5442 H      0
   24.5769   32.1469   24.5424 H      0
   23.0271   32.1307   23.6671 H      0
   22.8382   32.2630   25.8090 C      0
   22.8234   33.3529   25.8150 H      0
   21.8156   31.8857   25.8167 H      0
   23.7574   31.6358   29.3677 C      0
   24.7779   32.0145   29.3103 H      0
   23.3072   31.9462   30.3106 H      0
   23.7701   30.5473   29.3120 H      0
   22.9391   32.1965   28.2028 C      0
   22.9264   33.2850   28.2585 H      0
   21.9186   31.8179   28.2602 H      0
   23.5293   31.7896   26.9667 O      0
  1  2  1
  1  3  1
  1 58  1
  3  4  1
  3  5  1
  5  6  1
  5  7  1
  7  8  1
  7  9  1
  9 10  1
  9 58  1
 10 11  1
 10 59  1
 11 12  1
 11 13  1
 13 14  1
 13 15  1
 15 16  1
 15 17  1
 17 18  1
 17 59  1
 19 20  1
 19 21  1
 19 61  1
 21 22  1
 21 23  1
 23 24  1
 23 25  1
 25 26  1
 25 27  1
 27 28  1
 27 61  1
 28 29  1
 28 60  1
 29 30  1
 29 31  1
 31 32  1
 31 33  1
 33 34  1
 33 35  1
 35 36  1
 35 60  1
 37 38  1
 37 39  1
 37 40  1
 37 62  1
 40 41  1
 40 46  1
 41 42  1
 41 43  1
 43 44  1
 43 57  1
 45 46  1
 45 48  1
 45 57  1
 46 47  1
 48 49  1
 48 56  1
 49 50  1
 49 51  1
 51 52  1
 51 65  1
 52 53  1
 52 54  1
 54 55  1
 54 56  1
 56 64  1
 57 64  1
 58 64  1
 59 64  1
 60 64  1
 61 64  1
 62 63  1
 65 66  1
 65 67  1
 65 68  1
 68 69  1
 70 74  1
 71 74  1
 72 74  1
 73 74  1
 75 79  1
 76 79  1
 77 79  1
 78 79  1
 80 81  1
 80 82  1
 80 83  1
 80 84  1
 84 85  1
 84 86  1
 84 94  1
 87 88  1
 87 89  1
 87 90  1
 87 91  1
 91 92  1
 91 93  1
 91 94  1
M  END
>  <MOL_ID>
molbank-2023-M1635-s003-mod

>  <DOI>
10.3390/M1635

$$$$

File : molbank-2023-M1635-s002.mol

 95 98  0  0  0  0  0  0  0  0999 V2000
    5.0513    3.4401    3.8561 C      0
    4.9338    4.0911    4.5080 H      0
    4.0282    3.2212    2.9637 C      0
    3.2498    3.7287    2.9987 H      0
    4.1813    2.2176    2.0012 C      0
    3.1604    1.9691    0.9488 C      0
    5.3483    1.4720    1.9920 C      0
    5.4577    0.7782    1.3813 H      0
    6.3532    1.7672    2.9012 C      0
    7.6859    1.1241    2.8936 C      0
    8.0078    0.0565    2.0667 C      0
    7.3641   -0.3230    1.5123 H      0
    9.3123   -0.4348    2.0788 C      0
    9.6639   -1.5972    1.1818 C      0
   10.2538    0.1459    2.9180 C      0
   11.1345   -0.1517    2.9226 H      0
    9.8538    1.1703    3.7450 C      0
   10.4789    1.5407    4.3252 H      0
    8.8720    4.6844    2.4824 C      0
    9.3226    3.9022    2.2631 H      0
    8.9213    5.7295    1.6037 C      0
    9.4200    5.6653    0.8209 H      0
    8.2205    6.8785    1.8946 C      0
    8.2119    7.5887    1.2930 H      0
    7.5301    6.9677    3.0855 C      0
    7.0588    7.7400    3.2972 H      0
    7.5459    5.9005    3.9612 C      0
    6.9142    5.9103    5.2969 C      0
    6.2514    7.0331    5.8269 C      0
    6.1607    7.8109    5.3258 H      0
    5.7379    6.9497    7.1107 C      0
    5.2827    7.6747    7.4747 H      0
    5.8978    5.8009    7.8493 C      0
    5.5787    5.7492    8.7205 H      0
    6.5451    4.7217    7.2661 C      0
    6.6516    3.9426    7.7641 H      0
   10.6374    4.2106    5.8253 C      0
   10.5832    4.7609    5.0776 H      0
   11.7707    4.2770    6.6188 C      0
   12.4620    4.8645    6.4117 H      0
   11.8543    3.4499    7.7306 C      0
   12.6085    3.4734    8.2743 H      0
   10.8169    2.5980    8.0260 C      0
   10.8631    2.0419    8.7707 H      0
    9.7015    2.5768    7.2006 C      0
    8.5077    1.7361    7.4610 C      0
    8.3333    0.9580    8.5956 C      0
    9.0105    0.8893    9.2292 H      0
    7.1369    0.2862    8.7738 C      0
    6.9938   -0.2222    9.5398 H      0
    6.1558    0.3774    7.8006 C      0
    5.3518   -0.0795    7.8981 H      0
    6.3846    1.1524    6.6904 C      0
    5.7209    1.2087    6.0416 H      0
    7.5297    1.8309    6.5000 N      0
    9.6057    3.3767    6.0949 N      0
    7.0256    4.7577    6.0035 N      0
    8.2009    4.7300    3.6582 N      0
    6.2169    2.7607    3.8348 N      0
    8.5865    1.6691    3.7541 N      0
    2.1909    2.9026    0.9509 O      0
    1.6483    2.7349    0.3594 H      0
    3.1940    1.0495    0.1782 O      0
    8.8524   -2.2539    0.5924 O      0
   10.9563   -1.8120    1.1255 O      0
   11.1069   -2.4465    0.6275 H      0
    7.8816    3.1745    4.9764 Ru     0
    4.5974    6.1361    0.6016 C      0
    4.2102    6.0205    1.4727 H      0
    3.8985    6.1840   -0.0548 H      0
    5.1099    6.9473    0.5848 H      0
    5.4676    5.0040    0.3015 C      0
    6.1281    4.1076    0.0563 N      0
    6.3537   -3.8483    2.8769 C      0
    5.8689   -4.3184    3.5576 H      0
    5.7350   -3.4024    2.2936 H      0
    6.9325   -3.2004    3.2850 H      0
    7.1526   -4.7946    2.1047 C      0
    7.7781   -5.5236    1.5093 N      0
   11.2222   -4.4663    3.3444 C      0
   11.6143   -3.5917    3.4023 H      0
   10.9012   -4.6139    2.4520 H      0
   11.8816   -5.1288    3.5622 H      0
   10.1232   -4.5604    4.2719 C      0
    9.2383   -4.6530    4.9755 N      0
    3.9063    0.0238    4.9633 O      0
    5.9855   -1.0644    4.6542 O      0
    4.0729   -2.3185    5.2329 O      0
    4.2447   -1.3532    3.0875 O      0
    4.5526   -1.1802    4.4831 Cl     0
    5.3523   -6.4634    4.8187 O      0
    4.6167   -6.8760    2.6302 O      0
    3.3857   -7.7017    4.4608 O      0
    5.4830   -8.6404    3.9369 O      0
    4.7105   -7.4146    3.9591 Cl     0
  1  2  1
  1  3  1
  1 59  1
  3  4  1
  3  5  1
  5  6  1
  5  7  1
  6 61  1
  6 63  1
  7  8  1
  7  9  1
  9 10  1
  9 59  1
 10 11  1
 10 60  1
 11 12  1
 11 13  1
 13 14  1
 13 15  1
 14 64  1
 14 65  1
 15 16  1
 15 17  1
 17 18  1
 17 60  1
 19 20  1
 19 21  1
 19 58  1
 21 22  1
 21 23  1
 23 24  1
 23 25  1
 25 26  1
 25 27  1
 27 28  1
 27 58  1
 28 29  1
 28 57  1
 29 30  1
 29 31  1
 31 32  1
 31 33  1
 33 34  1
 33 35  1
 35 36  1
 35 57  1
 37 38  1
 37 39  1
 37 56  1
 39 40  1
 39 41  1
 41 42  1
 41 43  1
 43 44  1
 43 45  1
 45 46  1
 45 56  1
 46 47  1
 46 55  1
 47 48  1
 47 49  1
 49 50  1
 49 51  1
 51 52  1
 51 53  1
 53 54  1
 53 55  1
 55 67  1
 56 67  1
 57 67  1
 58 67  1
 59 67  1
 60 67  1
 61 62  1
 65 66  1
 68 69  1
 68 70  1
 68 71  1
 68 72  1
 72 73  1
 74 75  1
 74 76  1
 74 77  1
 74 78  1
 78 79  1
 80 81  1
 80 82  1
 80 83  1
 80 84  1
 84 85  1
 86 90  1
 87 90  1
 88 90  1
 89 90  1
 91 95  1
 92 95  1
 93 95  1
 94 95  1
M  END
>  <MOL_ID>
molbank-2023-M1635-s002

>  <DOI>
10.3390/M1635

$$$$

File : molbank-2023-M1635-s002-mod.mol

 95 98  0  0  0  0  0  0  0  0999 V2000
    0.0097    0.6779    0.4598 C      0
    0.1546   -0.3932    0.3663 H      0
    1.3662    1.3745    0.2852 C      0
    2.0368    1.0562    1.0835 H      0
    1.9613    1.0089   -1.0664 C      0
    2.4401   -0.4424   -1.0653 C      0
    0.9805    1.2349   -2.1990 C      0
    1.2992    0.6361   -3.0602 H      0
   -0.4610    0.9440   -1.9116 C      0
   -0.9088   -0.4464   -2.3807 C      0
   -0.4881   -0.7331   -3.8158 C      0
    0.5967   -0.8489   -3.8618 H      0
   -1.1514   -2.0157   -4.3169 C      0
   -0.5795   -3.2349   -3.5930 C      0
   -2.6665   -1.9672   -4.1567 C      0
   -3.0898   -2.9447   -4.4046 H      0
   -3.0726   -1.5976   -2.7244 C      0
   -2.9207   -2.4432   -2.0661 H      0
   -1.3797   -2.3137   -0.0127 C      0
   -0.3728   -1.9024   -0.0431 H      0
   -1.3404   -3.6100    0.8223 C      0
   -0.6242   -4.2979    0.3745 H      0
   -0.9306   -3.3099    2.2642 C      0
    0.1059   -2.9668    2.2813 H      0
   -1.8390   -2.2246    2.8694 C      0
   -1.4949   -1.9618    3.8622 H      0
   -1.7314   -1.0013    1.9535 C      0
   -2.3114    0.2680    2.4694 C      0
   -2.9167    0.2322    3.8784 C      0
   -2.2720   -0.3278    4.5392 H      0
   -2.9593    1.7160    4.3060 C      0
   -1.9544    2.1339    4.2670 H      0
   -3.8704    2.4820    3.3456 C      0
   -3.8316    3.5470    3.5890 H      0
   -3.4629    2.2893    1.8761 C      0
   -2.5293    2.8149    1.6902 H      0
   -5.2535   -1.2797    0.4409 C      0
   -5.2131   -0.7640    1.3996 H      0
   -6.6903   -1.7456    0.1726 C      0
   -7.0079   -2.4202    0.9685 H      0
   -7.6266   -0.5365    0.1272 C      0
   -7.6624   -0.0700    1.1122 H      0
   -7.1256    0.4817   -0.9040 C      0
   -7.7641    1.3628   -0.8787 H      0
   -5.6938    0.8693   -0.5523 C      0
   -5.0961    1.8536   -1.5562 C      0
   -5.9434    3.0798   -1.7663 C      0
   -6.9169    2.9249   -1.2943 H      0
   -5.3481    4.3758   -1.2481 C      0
   -5.4800    4.4340   -0.1673 H      0
   -3.8628    4.4597   -1.5923 C      0
   -3.4547    5.4036   -1.2368 H      0
   -3.1437    3.2984   -0.8891 C      0
   -3.2268    3.4604    0.1813 H      0
   -3.6851    2.0480   -1.3284 N      0
   -4.8575   -0.3621   -0.6272 N      0
   -3.3241    0.8775    1.5877 N      0
   -2.3004   -1.4087    0.6476 N      0
   -0.9238    1.1702   -0.5339 N      0
   -2.3774   -0.4087   -2.3142 N      0
    3.1019   -0.7266   -2.2996 O      0
    3.4329   -1.6325   -2.3689 H      0
    3.3484   -0.6436    0.0194 O      0
   -1.2152   -4.4189   -4.0790 O      0
    0.8266   -3.3159   -3.8344 O      0
    1.2568   -4.0677   -3.4045 H      0
   -2.8636    0.3341   -0.3955 Ru     0
    9.0146   11.4899   10.3757 C      0
    8.4329   11.8773    9.5392 H      0
    9.0717   10.4036   10.3064 H      0
    8.5335   11.7693   11.3131 H      0
   10.4260   12.0787   10.3316 C      0
   11.2099   11.5566   11.4589 N      0
   16.7915   18.1650   17.2954 C      0
   16.2099   18.5524   16.4589 H      0
   16.8487   17.0787   17.2261 H      0
   16.3105   18.4444   18.2328 H      0
   18.2030   18.7538   17.2513 C      0
   18.9869   18.2318   18.3786 N      0
   24.5685   24.8401   24.2151 C      0
   23.9869   25.2275   23.3786 H      0
   24.6257   23.7538   24.1458 H      0
   24.0874   25.1195   25.1525 H      0
   25.9800   25.4290   24.1710 C      0
   26.7638   24.9069   25.2983 N      0
   32.8763   33.6686   31.4635 O      0
   32.9202   30.4290   31.4457 O      0
   34.0327   32.0705   30.2983 O      0
   31.7638   32.0271   32.6109 O      0
   32.8983   32.0488   31.4546 Cl     0
   40.1451   41.9083   38.7761 O      0
   40.1891   38.6686   38.7583 O      0
   41.3015   40.3102   37.6109 O      0
   39.0327   40.2667   39.9235 O      0
   40.1671   40.2885   38.7672 Cl     0
  1  2  1
  1  3  1
  1 59  1
  3  4  1
  3  5  1
  5  6  1
  5  7  1
  6 61  1
  6 63  1
  7  8  1
  7  9  1
  9 10  1
  9 59  1
 10 11  1
 10 60  1
 11 12  1
 11 13  1
 13 14  1
 13 15  1
 14 64  1
 14 65  1
 15 16  1
 15 17  1
 17 18  1
 17 60  1
 19 20  1
 19 21  1
 19 58  1
 21 22  1
 21 23  1
 23 24  1
 23 25  1
 25 26  1
 25 27  1
 27 28  1
 27 58  1
 28 29  1
 28 57  1
 29 30  1
 29 31  1
 31 32  1
 31 33  1
 33 34  1
 33 35  1
 35 36  1
 35 57  1
 37 38  1
 37 39  1
 37 56  1
 39 40  1
 39 41  1
 41 42  1
 41 43  1
 43 44  1
 43 45  1
 45 46  1
 45 56  1
 46 47  1
 46 55  1
 47 48  1
 47 49  1
 49 50  1
 49 51  1
 51 52  1
 51 53  1
 53 54  1
 53 55  1
 55 67  1
 56 67  1
 57 67  1
 58 67  1
 59 67  1
 60 67  1
 61 62  1
 65 66  1
 68 69  1
 68 70  1
 68 71  1
 68 72  1
 72 73  1
 74 75  1
 74 76  1
 74 77  1
 74 78  1
 78 79  1
 80 81  1
 80 82  1
 80 83  1
 80 84  1
 84 85  1
 86 90  1
 87 90  1
 88 90  1
 89 90  1
 91 95  1
 92 95  1
 93 95  1
 94 95  1
M  END
>  <MOL_ID>
molbank-2023-M1635-s002-mod

>  <DOI>
10.3390/M1635

$$$$

File : molbank-2023-M1634-s002.mol

 26 25  0  0  0  0  0  0  0  0999 V2000
   -4.4996    0.9527    1.5333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2001    0.1999    1.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1221    1.0560    1.5337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8497    0.5871    1.3405 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2303    1.3842    1.5665 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6482    0.8098    1.3187 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8748    0.4709   -0.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9534   -0.3411   -0.3186 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2773   -0.7366   -1.6237 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5182   -1.6223   -1.5731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6471   -0.5539    0.9678 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1256    2.5307    1.9570 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7399    1.7034    1.7994 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    2.3435    2.1600 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1552    0.8926   -1.0408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3844    0.3059    1.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5575    1.2874    2.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5824    1.8548    0.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1627   -0.1174    0.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1376   -0.6938    1.9287 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7399   -0.1257    1.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4217   -1.3048   -2.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4820    0.1679   -2.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8095   -1.9591   -2.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3844   -1.0747   -1.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3378   -2.5307   -0.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2  3  1  0
  2 19  1  0
  2 20  1  0
  3  4  1  0
  4  5  1  0
  4 11  2  0
  5  6  1  0
  5 12  2  0
  6  7  1  0
  6 13  1  0
  6 21  1  0
  7  8  1  0
  7 15  2  0
  8  9  1  0
  9 10  1  0
  9 22  1  0
  9 23  1  0
 10 24  1  0
 10 25  1  0
 10 26  1  0
 13 14  3  0
M  END
>  <MOL_ID>
molbank-2023-M1634-s002

>  <DOI>
10.3390/M1634

$$$$

File : molbank-2023-M1634-s002-mod.mol

 26 25  0  0  0  0  0  0  0  0999 V2000
   -1.4333   -0.5336    0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0176    1.4478    0.0100 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1732    2.0751    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2310    3.5645    0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5643    4.2669    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4029    5.6435   -0.5911 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4658    6.4558   -0.7005 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2364    7.7674   -1.2798 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5540    8.5439   -1.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1990    1.4285   -0.0113 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2092    4.2085    0.0227 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0679    4.3812    1.3789 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4566    4.4693    2.4427 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3166    6.0161   -0.9668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9605   -0.1726   -0.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4185   -1.6235    0.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9435   -0.1821    0.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5123   -0.3556   -0.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5293   -0.3651    0.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2724    3.6946   -0.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8485    7.6546   -2.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5133    8.3115   -0.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9419    8.6566   -0.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2771    7.9997   -1.9297 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3818    9.5284   -1.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2  3  1  0
  2 19  1  0
  2 20  1  0
  3  4  1  0
  4  5  1  0
  4 11  2  0
  5  6  1  0
  5 12  2  0
  6  7  1  0
  6 13  1  0
  6 21  1  0
  7  8  1  0
  7 15  2  0
  8  9  1  0
  9 10  1  0
  9 22  1  0
  9 23  1  0
 10 24  1  0
 10 25  1  0
 10 26  1  0
 13 14  3  0
M  END
>  <MOL_ID>
molbank-2023-M1634-s002-mod

>  <DOI>
10.3390/M1634

$$$$

File : molbank-2023-M1632-s002.mol

 31 34  0  0  0  0  0  0  0  0999 V2000
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7069   -0.9697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9697    0.7069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7069    0.9697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2121   -0.8837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5834   -0.2758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7955   -1.1594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6681   -2.3527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1668   -0.5516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3260    0.9399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7937    1.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5416   -0.0508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0416   -0.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7937    1.2445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0459    2.5448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6476    3.5830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5459    2.5472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9476    3.5874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2937    1.2421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8954    2.2803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0416   -0.0582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2416   -0.0601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2895   -1.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8878   -2.3962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7895   -1.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1878   -2.3918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5361   -1.1639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1139    1.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2413    3.0168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7426    1.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7730    1.9227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 30  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 28  2  0  0  0  0
 11 12  1  0  0  0  0
 11 17  2  0  0  0  0
 12 13  2  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 13 25  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2023-M1632-s002

>  <DOI>
10.3390/M1632

$$$$

File : molbank-2023-M1632-s002-mod.mol

 31 34  0  0  0  0  0  0  0  0999 V2000
   -2.2891   -0.3732    0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7550   -0.6942   -0.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7465   -0.7038    0.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2883   -0.8088    0.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3908    1.0522    0.0191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2269    1.7538    0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2593    3.1372    0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2070    3.6550    0.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0733    3.8601    0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1485    3.1712    0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1937    4.2128    0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5147    5.4285    0.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2616    6.6264    0.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6763    6.5665    0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3248    5.3166   -0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4037    5.2687   -0.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5954    4.1719   -0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1010    3.2175   -0.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4145    7.7620    0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4940    7.7327   -0.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7631    8.9577    0.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3338    9.8746    0.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3715    9.0155    0.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8785    9.9764    0.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6239    7.8771    0.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5456    7.9362    0.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1871    5.1852    0.0283 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1719    1.7800    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1151    1.2540   -0.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0126    1.0758    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 30  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 28  2  0  0  0  0
 11 12  1  0  0  0  0
 11 17  2  0  0  0  0
 12 13  2  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 13 25  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2023-M1632-s002-mod

>  <DOI>
10.3390/M1632

$$$$

File : molbank-2023-M1633-s002.mol

 39 42  0  0  0  0  0  0  0  0999 V2000
   -0.7282    0.4241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7282    1.2462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0537    0.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5370    0.8352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0537    1.5003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3933   -0.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3933    1.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3591    0.8352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5923    1.5472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0048    0.8327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8298    0.8327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2423    1.5472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8298    2.2616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0048    2.2616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1258    1.3562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1688    0.5352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8153    1.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7721    2.6279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4640    3.0772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1991    2.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2423    1.8788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5504    1.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0396    3.0011    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.9792   -0.6357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7495   -0.9309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8791   -1.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2383   -2.2653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4679   -1.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3383   -1.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3674   -3.0772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3078   -0.6119    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.2423   -1.2228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1120   -0.7828    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.7702    1.5472    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4822    1.1361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0582    1.9582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9120    0.1837    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2636    0.9268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5605   -0.5595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  1  0
  3  4  2  0
  4  5  1  0
  5  2  2  0
  1  6  1  0
  2  7  1  0
  4  8  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  7 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 18 23  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 27 30  1  0
  3 31  1  0
 31 32  2  0
 31 33  1  0
  8 34  1  0
  9 34  1  0
 34 35  2  0
 34 36  2  0
 16 37  1  0
 24 37  1  0
 37 38  2  0
 37 39  2  0
M  CHG  2  31   1  33  -1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  31  32  33
M  SBL   1  1  32
M  SMT   1 NO2
M  SBV   1  32   -0.2541    0.7819
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  3  34  35  36
M  SBL   2  2  35  36
M  SMT   2 ^SO2
M  SBV   2  35   -0.4111   -0.7120
M  SBV   2  36    0.8221    0.0000
M  SAP   2  2  34   8 Al  34   9 Br
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  3  37  38  39
M  SBL   3  2  39  40
M  SMT   3 ^SO2
M  SBV   3  39    0.7432    0.3516
M  SBV   3  40   -0.0671   -0.8194
M  SAP   3  2  37  16 Ar  37  24 Bl
M  END
>  <MOL_ID>
molbank-2023-M1633-s002

>  <DOI>
10.3390/M1633

$$$$

File : molbank-2023-M1633-s002-mod.mol

 39 42  0  0  0  0  0  0  0  0999 V2000
    6.7511    2.1063   -2.4025 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8015    1.1951   -2.7048 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7388    1.4502   -1.7186 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3632    0.1596   -1.6346 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1759    0.0324   -2.2454 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7274    3.5315   -2.7408 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5239    1.4734   -3.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1405   -0.9474   -0.9702 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0819   -2.9793   -1.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5478   -4.2527   -1.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2019   -5.2412   -0.4982 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3901   -4.9563    0.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9242   -3.6830    0.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2728   -2.6958   -0.6323 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4208    1.8447   -2.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1254    0.6923   -1.6060 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1783    2.2418   -3.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    3.5132   -3.7500 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9315    3.8750   -4.4483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1018    2.9702   -4.6009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0044    1.7016   -4.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1442    1.3374   -3.3696 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3652    4.6519   -3.5507 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1750    1.7832    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0126    1.0758    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2190    1.7507    0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2377    3.1328    0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0501    3.8402    0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1563    3.1654    0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5528    3.8685    0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9835    2.0438   -1.1803 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.0050    2.4898   -0.0471 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9861    2.0863   -1.8706 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.2484   -1.7195   -2.1814 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.5009   -2.4285   -3.1600 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2803   -0.8184   -2.5587 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7127    0.9231   -0.0189 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6782    1.8149    0.5211 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4580   -0.3664    0.5210 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  1  0
  3  4  2  0
  4  5  1  0
  5  2  2  0
  1  6  1  0
  2  7  1  0
  4  8  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  7 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 18 23  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 27 30  1  0
  3 31  1  0
 31 32  2  0
 31 33  1  0
  8 34  1  0
  9 34  1  0
 34 35  2  0
 34 36  2  0
 16 37  1  0
 24 37  1  0
 37 38  2  0
 37 39  2  0
M  CHG  2  31   1  33  -1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  31  32  33
M  SBL   1  1  32
M  SMT   1 NO2
M  SBV   1  32   -0.2541    0.7819
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  3  34  35  36
M  SBL   2  2  35  36
M  SMT   2 ^SO2
M  SBV   2  35   -0.4111   -0.7120
M  SBV   2  36    0.8221    0.0000
M  SAP   2  2  34   8 Al  34   9 Br
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  3  37  38  39
M  SBL   3  2  39  40
M  SMT   3 ^SO2
M  SBV   3  39    0.7432    0.3516
M  SBV   3  40   -0.0671   -0.8194
M  SAP   3  2  37  16 Ar  37  24 Bl
M  END
>  <MOL_ID>
molbank-2023-M1633-s002-mod

>  <DOI>
10.3390/M1633

$$$$

File : molbank-2023-M1630-s006.mol

 19 19  0  0  0  0  0  0  0  0999 V2000
   -0.7145   -0.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.0430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.2805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.2805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.2805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.6930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.6930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.5180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.2805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.5180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.2805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.6930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.6930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  1  1  0
  2  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 10 12  2  0
 10 13  1  0
 11 14  2  0
 11 15  1  0
 15 16  1  0
 13 17  1  0
 17 18  1  0
 16 19  1  0
M  END
>  <MOL_ID>
molbank-2023-M1630-s006

>  <DOI>
10.3390/M1630

$$$$

File : molbank-2023-M1630-s006-mod.mol

 19 19  0  0  0  0  0  0  0  0999 V2000
   -0.0919   -0.1137   -0.9049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2662   -0.8379   -0.6807 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1580    1.1912   -1.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0042    1.9039   -1.5967 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2329    1.3201   -1.3479 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3023    0.0212   -0.8782 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1440   -0.6972   -0.6560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2002   -2.1055   -0.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3585   -2.7795    0.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6416   -2.0695    0.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3046   -4.2049    0.4559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6732   -0.8667   -0.0443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7862   -2.7504    0.3421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2407   -4.7936    0.4420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4349   -4.8626    0.7849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3065   -6.2716    1.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0188   -1.9829    0.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2021   -2.9193    0.5977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6834   -6.8429    1.4554 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  1  1  0
  2  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 10 12  2  0
 10 13  1  0
 11 14  2  0
 11 15  1  0
 15 16  1  0
 13 17  1  0
 17 18  1  0
 16 19  1  0
M  END
>  <MOL_ID>
molbank-2023-M1630-s006-mod

>  <DOI>
10.3390/M1630

$$$$

File : molbank-2023-M1630-s005.mol

 23 24  0  0  0  0  0  0  0  0999 V2000
   -0.3572   -0.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.0430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.2805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -2.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -2.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -2.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.2805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.2805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.6930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.6930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    2.5180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.2805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    2.5180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.2805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    1.6930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    1.6930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -1.2805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -2.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -2.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    2.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    2.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  1  1  0
  2  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 10 12  2  0
 10 13  1  0
 11 14  2  0
 11 15  1  0
 15 16  1  0
 13 17  1  0
  3 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21  4  1  0
 17 22  1  0
 16 23  1  0
M  END
>  <MOL_ID>
molbank-2023-M1630-s005

>  <DOI>
10.3390/M1630

$$$$

File : molbank-2023-M1630-s005-mod.mol

 23 24  0  0  0  0  0  0  0  0999 V2000
    2.5757    0.0549   -0.9289 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8049   -0.5718   -0.7275 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4715   -0.6810   -1.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2321   -0.0234   -1.6064 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1237    1.3480   -1.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2054    2.0338   -0.8575 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4277    1.3990   -0.6595 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8568    0.1377   -0.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0389   -0.5049    0.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2305    0.2784    0.3906 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1019   -1.9701    0.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1784    1.4933    0.3974 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3840   -0.3487    0.6983 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0902   -2.6211   -0.1372 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2816   -2.5953    0.2283 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2690   -4.0471    0.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5227    0.4900    1.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5781   -2.0509   -1.6957 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4922   -2.7294   -2.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7272   -2.0836   -2.3531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8675   -0.7565   -2.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7311   -0.3928    1.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6873   -4.5728    0.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  1  1  0
  2  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 10 12  2  0
 10 13  1  0
 11 14  2  0
 11 15  1  0
 15 16  1  0
 13 17  1  0
  3 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21  4  1  0
 17 22  1  0
 16 23  1  0
M  END
>  <MOL_ID>
molbank-2023-M1630-s005-mod

>  <DOI>
10.3390/M1630

$$$$

File : molbank-2023-M1630-s004.mol

 19 19  0  0  0  0  0  0  0  0999 V2000
   -0.7145   -0.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.0430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.2805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.2805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.2805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.6930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.6930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.5180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.2805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.5180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.2805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.6930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.6930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  1  1  0
  2  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 10 12  2  0
 10 13  1  0
 11 14  2  0
 11 15  1  0
 15 16  1  0
 13 17  1  0
 17 18  1  0
 16 19  1  0
M  END
>  <MOL_ID>
molbank-2023-M1630-s004

>  <DOI>
10.3390/M1630

$$$$

File : molbank-2023-M1630-s004-mod.mol

 19 19  0  0  0  0  0  0  0  0999 V2000
   -0.0812    1.4640    0.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0585   -0.0007    0.0965 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9043    1.9774   -1.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9280    3.5071   -1.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5588    3.9896    0.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7358    3.4761    1.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7120    1.9465    1.4242 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9571   -0.6673    0.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9356   -2.0475    0.7387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0998   -2.7951    0.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481   -2.7650    1.5203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8678   -2.2107   -0.7223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2001   -4.1305    0.1749 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8065   -2.1451    2.1182 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9270   -4.1121    1.5759 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9597   -4.7553    2.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2481   -4.8051   -0.5699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2062   -6.3040   -0.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7745   -6.2730    2.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  1  1  0
  2  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 10 12  2  0
 10 13  1  0
 11 14  2  0
 11 15  1  0
 15 16  1  0
 13 17  1  0
 17 18  1  0
 16 19  1  0
M  END
>  <MOL_ID>
molbank-2023-M1630-s004-mod

>  <DOI>
10.3390/M1630

$$$$

File : molbank-2023-M1630-s003.mol

 22 22  0  0  0  0  0  0  0  0999 V2000
   -0.7145   -0.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.0430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.2805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.2805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.2805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.6930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.6930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.5180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.2805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.5180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.2805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.6930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.6930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.8680    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.4265   -1.2790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.0458    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
 20 21  2  0
 20 22  1  0
  7 20  1  0
  1  2  1  0
  1  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  1  1  0
  2  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 10 12  2  0
 10 13  1  0
 11 14  2  0
 11 15  1  0
 15 16  1  0
 13 17  1  0
 17 18  1  0
 16 19  1  0
M  CHG  2  20   1  22  -1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  20  21  22
M  SBL   1  1   3
M  SMT   1 NO2
M  SBV   1   3   -0.7145   -0.4125
M  END
>  <MOL_ID>
molbank-2023-M1630-s003

>  <DOI>
10.3390/M1630

$$$$

File : molbank-2023-M1630-s003-mod.mol

 22 22  0  0  0  0  0  0  0  0999 V2000
    1.3102    3.5491   -0.2239 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4708    4.2680   -0.5234 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0713    4.1750   -0.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0736    3.4618    0.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9880    2.1247    0.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2446    1.4999    0.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3932    2.2070    0.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4097    5.6043   -0.7022 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5370    6.3015   -1.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4410    7.7286   -1.4169 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8295    5.6143   -1.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3694    8.2983   -1.3420 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411    8.4089   -1.7980 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8893    4.4092   -1.0315 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9516    6.3188   -1.4339 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1951    5.5730   -1.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3718    9.8182   -2.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7188   10.4166   -2.5136 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3496    6.5344   -1.7991 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7113    1.5357    0.1802 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.8255    0.3857   -0.2044 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6818    2.1334    0.6097 O   0  5  0  0  0  0  0  0  0  0  0  0
 20 21  2  0
 20 22  1  0
  7 20  1  0
  1  2  1  0
  1  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  1  1  0
  2  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 10 12  2  0
 10 13  1  0
 11 14  2  0
 11 15  1  0
 15 16  1  0
 13 17  1  0
 17 18  1  0
 16 19  1  0
M  CHG  2  20   1  22  -1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  20  21  22
M  SBL   1  1   3
M  SMT   1 NO2
M  SBV   1   3   -0.7145   -0.4125
M  END
>  <MOL_ID>
molbank-2023-M1630-s003-mod

>  <DOI>
10.3390/M1630

$$$$

File : molbank-2023-M1630-s002.mol

 20 20  0  0  0  0  0  0  0  0999 V2000
   -0.7145   -0.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.6930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.9305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.9305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.9305    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.9305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.9305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  1  1  0
  2  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 10 12  2  0
 10 13  1  0
 11 14  2  0
 11 15  1  0
 15 16  1  0
 13 17  1  0
  5 18  1  0
 17 19  1  0
 16 20  1  0
M  END
>  <MOL_ID>
molbank-2023-M1630-s002

>  <DOI>
10.3390/M1630

$$$$

File : molbank-2023-M1630-s002-mod.mol

 20 20  0  0  0  0  0  0  0  0999 V2000
   -1.3861    3.1595   -0.8745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5968    3.8195   -0.6435 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2773    1.7974   -0.6242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0788    1.1491   -0.8484 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0101    1.8528   -1.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9029    3.2087   -1.5882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2916    3.8633   -1.3605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6593    3.1346   -0.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8173    3.8061    0.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0238    3.0525    0.5283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8397    5.2725    0.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0053    1.8366    0.5218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1538    3.7078    0.8631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8137    5.8972   -0.0095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9979    5.9280    0.3966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9453    7.3790    0.3905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3093    2.8974    1.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5130    1.0330   -1.6206 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -9.4868    3.8097    1.5536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3441    7.9412    0.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  1  1  0
  2  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 10 12  2  0
 10 13  1  0
 11 14  2  0
 11 15  1  0
 15 16  1  0
 13 17  1  0
  5 18  1  0
 17 19  1  0
 16 20  1  0
M  END
>  <MOL_ID>
molbank-2023-M1630-s002-mod

>  <DOI>
10.3390/M1630

$$$$

File : molbank-2023-M1629-s002.mol

 16 15  0  0  0  0  0  0  0  0999 V2000
   -1.3259   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3259   -1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6114   -1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1031   -1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1031   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6114    0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0404    0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0404   -1.4430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8175    0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5320   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5320   -1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2465    0.2070    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.0404    1.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7523    1.4430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3284    1.4430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7523    1.0320    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
 13 14  2  0        0
 13 15  1  0        0
  7 13  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  1  7  1  0        0
  2  8  1  0        0
  5  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 10 12  1  0        0
M  CHG  2  12   1  16  -1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  13  14  15
M  SBL   1  1   3
M  SMT   1 COOH
M  SBV   1   3    0.0000   -0.8250
M  END
>  <MOL_ID>
molbank-2023-M1629-s002

>  <DOI>
10.3390/M1629

$$$$

File : molbank-2023-M1629-s002-mod.mol

 16 15  0  0  0  0  0  0  0  0999 V2000
   -0.9972   -2.2530   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6679   -2.8864   -1.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3960   -4.2470   -1.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4538   -4.9672   -0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7823   -4.3334    1.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0485   -2.9769    1.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2926   -0.7753    0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6113   -2.1754   -2.3466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8445   -5.1217    2.4481 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5297   -5.1108    3.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4999   -6.0124    4.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8668   -3.7389    3.5234 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0565   -0.5939   -0.0112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0161    1.3381    0.0094 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0565    6.3381    9.3564 Br  0  5  0  0  0  0  0  0  0  0  0  0
 13 14  2  0        0
 13 15  1  0        0
  7 13  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  1  7  1  0        0
  2  8  1  0        0
  5  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 10 12  1  0        0
M  CHG  2  12   1  16  -1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  13  14  15
M  SBL   1  1   3
M  SMT   1 COOH
M  SBV   1   3    0.0000   -0.8250
M  END
>  <MOL_ID>
molbank-2023-M1629-s002-mod

>  <DOI>
10.3390/M1629

$$$$

File : molbank-2023-M1628-s002.mol

 24 27  0  0  0  0  0  0  0  0999 V2000
    2.0144   -2.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6899   -2.3199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6899   -3.8799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0144   -3.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3654   -2.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3654   -3.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5657   -3.0999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4245   -4.4435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3414   -3.1814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7996   -2.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0336   -2.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5754   -2.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8932   -3.3438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8094   -2.0814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2676   -1.4502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1072   -3.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2002   -4.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6587   -3.8940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2932   -5.3191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5174   -5.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4344   -3.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7516   -4.6881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1072   -2.4689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3482   -1.7270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  5  2  0
  6  3  2  0
  3  4  1  0
  4  1  2  0
  5 23  1  0
 23  7  1  0
 16  6  1  0
  6  5  1  0
  7  9  1  0
  9 18  1  0
 17  8  1  0
 16  7  1  0
 18 21  1  0
 22 19  1  0
 20 17  1  0
  9 10  1  0
 10 12  1  0
 12 11  1  0
 12 13  2  0
 11 14  1  0
 14 15  1  0
  8 16  2  0
 17 18  2  0
 19 20  2  0
 21 22  2  0
 23 24  2  0
M  END
>  <MOL_ID>
molbank-2023-M1628-s002

>  <DOI>
10.3390/M1628

$$$$

File : molbank-2023-M1628-s002-mod.mol

 24 27  0  0  0  0  0  0  0  0999 V2000
   -6.1046   -0.8542    1.6090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7449   -1.0986    1.5422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7156    1.5160    1.5470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5870    0.4430    1.6114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8556   -0.0324    1.4760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3480    1.2876    1.4790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0417    1.3684    1.3561 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0882    3.4776    1.3755 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7139    2.0074    1.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0184    1.5028    0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2967    1.7375   -2.4316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7854    1.9639   -1.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8404    2.5374   -1.0675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0891    2.2094   -3.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3769    1.8632   -4.8623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1656    2.1748    1.4019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9305    4.1830    1.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6997    3.5186    1.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7614    6.2804    1.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9476    5.5817    1.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4762    4.2233    1.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4479    5.6090    1.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3881    0.0688    1.3976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6155   -0.8694    1.3733 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  5  2  0
  6  3  2  0
  3  4  1  0
  4  1  2  0
  5 23  1  0
 23  7  1  0
 16  6  1  0
  6  5  1  0
  7  9  1  0
  9 18  1  0
 17  8  1  0
 16  7  1  0
 18 21  1  0
 22 19  1  0
 20 17  1  0
  9 10  1  0
 10 12  1  0
 12 11  1  0
 12 13  2  0
 11 14  1  0
 14 15  1  0
  8 16  2  0
 17 18  2  0
 19 20  2  0
 21 22  2  0
 23 24  2  0
M  END
>  <MOL_ID>
molbank-2023-M1628-s002-mod

>  <DOI>
10.3390/M1628

$$$$

File : molbank-2023-M1627-s002.mol

 17 18  0  0  0  0  0  0  0  0  1 V2000
   13.9711   -8.9815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9711  -10.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8192   -8.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8192  -10.9765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6674   -8.9815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6674  -10.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1229   -8.3165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5156  -10.9765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1229  -10.9765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3380  -10.4356    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2619  -12.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2279  -11.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5630  -12.5758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2736  -13.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1229   -6.9865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5156  -12.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3102  -13.9070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  1  7  1  0  0  0  0
  6  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  2  0  0  0  0
  2  9  1  0  0  0  0
 11 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
 14 17  3  0  0  0  0
M  END
>  <MOL_ID>
molbank-2023-M1627-s002

>  <DOI>
10.3390/M1627

$$$$

File : molbank-2023-M1627-s002-mod.mol

 17 18  0  0  0  0  0  0  0  0  1 V2000
    1.5399    4.0544    1.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7868    3.2285    0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9900    5.3638    1.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4907    3.7319   -1.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6816    5.8566    0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9302    5.0440   -1.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8602    3.5714    2.1803 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6121    5.5371   -2.1539 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3105    1.8325   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0917    0.7131   -0.0141 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0172    1.4159    0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2892   -0.3925   -0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1771    2.2557    0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6455    4.4701    3.2705 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0419    6.8978   -2.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0973    2.9218    0.0284 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  1  7  1  0  0  0  0
  6  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  2  0  0  0  0
  2  9  1  0  0  0  0
 11 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
 14 17  3  0  0  0  0
M  END
>  <MOL_ID>
molbank-2023-M1627-s002-mod

>  <DOI>
10.3390/M1627

$$$$

File : molbank-2023-M1626-s003.mol

 43 47  0  0  0  0  0  0  0  0999 V2000
   20.4687   -8.8831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4687   -9.3911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9087   -9.6451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3486   -9.3911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3486   -8.8831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9087   -8.6291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7886   -8.6291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2285   -8.8831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2285   -9.3911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7886   -9.6451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6684   -8.6291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6684   -8.1211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2285   -7.8671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7886   -8.1211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1516   -7.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4502   -8.3751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1516   -8.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3086   -7.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8055   -7.3753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1647   -7.7345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6554   -7.6031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0146   -7.9623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.5053   -7.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8645   -8.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2237   -8.5492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5829   -8.9084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0736   -8.7769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.4328   -9.1362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9235   -9.0047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0550   -8.5140    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.6958   -8.1548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2051   -8.2863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5457   -8.3825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7868   -7.1124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9686   -7.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0201   -8.4548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6684   -7.6131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6684   -9.1371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2285   -8.3751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7886   -9.1371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3486   -8.3751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3486   -9.8991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0288   -9.6451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  7  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
  4 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  7  1  0
 15 12  1  0
 16 15  1  0
 17 16  1  0
 11 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  3  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 27  1  0
 30 33  1  0
 21 34  2  0
 18 35  1  6
 15 36  1  6
 12 37  1  1
 11 38  1  6
  8 39  1  1
  7 40  1  6
  5 41  1  1
  4 42  1  1
  2 43  2  0
M  END
>  <MOL_ID>
molbank-2023-M1626-s003

>  <DOI>
10.3390/M1626

$$$$

File : molbank-2023-M1626-s003-mod.mol

 43 47  0  0  0  0  0  0  0  0999 V2000
   -4.7632    9.7546    4.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4756   10.0234    5.4703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1798    9.5328    6.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0221    9.9944    5.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2891    9.5574    3.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5601   10.2235    3.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4544    8.0386    3.6633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1560    7.3778    4.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8787    7.8172    5.5913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7265    9.3392    5.6415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3633    5.8766    4.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5450    5.5098    2.5895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8865    6.0606    2.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8087    7.5933    2.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3941    3.9923    2.5794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4491    3.6646    3.7624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1546    5.0166    4.4724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7719    3.5302    1.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4856    2.0288    1.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2492    1.5906    0.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5312    0.1118    0.1294 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1746   -0.4991   -0.8851 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4487   -1.9367   -0.8186 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1557   -2.3583   -2.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7196   -2.6945   -3.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4266   -3.1161   -4.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7014   -4.5577   -4.1660 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1900   -5.0608   -5.4574 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5392   -6.5450   -5.3244 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3487   -7.2886   -4.8891 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8601   -6.7854   -3.5977 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5110   -5.3012   -3.7306 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6236   -8.7301   -4.8225 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1790   -0.5286    1.0973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7432    3.8117    0.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3631    3.5153    2.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4266    6.1463    1.7619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2401    5.5784    4.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3198    7.6619    3.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2694    7.7518    4.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1049    9.9642    2.8305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9231   11.0791    5.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2663   10.6244    6.1572 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  7  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
  4 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  7  1  0
 15 12  1  0
 16 15  1  0
 17 16  1  0
 11 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  3  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 27  1  0
 30 33  1  0
 21 34  2  0
 18 35  1  0
 15 36  1  0
 12 37  1  0
 11 38  1  0
  8 39  1  0
  7 40  1  0
  5 41  1  0
  4 42  1  0
  2 43  2  0
M  END
>  <MOL_ID>
molbank-2023-M1626-s003-mod

>  <DOI>
10.3390/M1626

$$$$

File : molbank-2023-M1626-s002.mol

 35 38  0  0  0  0  0  0  0  0999 V2000
   14.6998   -8.7109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6998   -9.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1977   -9.5732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6956   -9.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6956   -8.7109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1977   -8.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1935   -8.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6914   -8.7109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6914   -9.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1935   -9.5732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1893   -8.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1893   -7.8485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6914   -7.5611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1935   -7.8485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7360   -7.6709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0740   -8.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7360   -8.6011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9137   -7.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4760   -7.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8826   -7.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4379   -7.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8444   -7.6688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3997   -7.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8063   -7.9265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2128   -8.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5867   -6.7070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5290   -6.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5872   -8.2262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1893   -7.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1893   -8.9983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6914   -8.1360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1935   -8.9983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6956   -8.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6956   -9.8607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2019   -9.5732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  7  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
  4 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  7  1  0
 15 12  1  0
 16 15  1  0
 17 16  1  0
 11 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  3  0
 21 26  2  0
 18 27  1  6
 15 28  1  6
 12 29  1  1
 11 30  1  6
  8 31  1  1
  7 32  1  6
  5 33  1  1
  4 34  1  1
  2 35  2  0
M  END
>  <MOL_ID>
molbank-2023-M1626-s002

>  <DOI>
10.3390/M1626

$$$$

File : molbank-2023-M1626-s002-mod.mol

 35 38  0  0  0  0  0  0  0  0999 V2000
   -2.3883    2.2707    6.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9850    0.8471    6.3938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9750    0.1782    5.5090 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2507    1.0878    5.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1994    2.4717    4.8874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1166    3.1122    5.9281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9507    2.3337    3.5637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0084    1.7269    2.5120 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4520    0.3476    2.9840 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1932    0.4827    4.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7922    1.6109    1.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1398    3.0562    0.7633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1677    3.6027    1.7342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4838    3.6914    3.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5951    2.8722   -0.6805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8260    1.6310   -1.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0127    1.0858    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2347    4.1041   -1.5131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6419    3.8723   -2.9696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1702    5.0501   -3.8247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5713    4.8217   -5.2593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2591    5.7351   -6.1998 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6490    5.5131   -7.5944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1952    6.6462   -8.4171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8332    7.5499   -9.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1750    3.8159   -5.5674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9759    5.3251   -0.9645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6697    2.6931   -0.7176 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1202    3.9233    0.8017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7026    1.0297    1.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8576    2.3713    2.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7980    1.6631    3.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0293    3.3599    4.6812 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7704    1.1781    6.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4586    0.2640    7.3393 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  7  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
  4 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  7  1  0
 15 12  1  0
 16 15  1  0
 17 16  1  0
 11 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  3  0
 21 26  2  0
 18 27  1  0
 15 28  1  0
 12 29  1  0
 11 30  1  0
  8 31  1  0
  7 32  1  0
  5 33  1  0
  4 34  1  0
  2 35  2  0
M  END
>  <MOL_ID>
molbank-2023-M1626-s002-mod

>  <DOI>
10.3390/M1626

$$$$

File : molbank-2023-M1625-s002.mol

 26 28  0  0  0  0  0  0  0  0999 V2000
   -3.7132    1.5602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7132    0.7801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0376    0.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3619    0.7801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3619    1.5602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0376    1.9503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6863    1.9503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0107    1.5602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0107    0.7801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3351    0.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3351   -0.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3404   -0.7801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3404   -1.5602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0160   -1.9503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6916   -1.5602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6916   -0.7801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0160   -0.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3673   -0.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0429   -0.7801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0429   -1.5602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3673   -1.9503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7185   -1.9503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3941   -1.5602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0107   -0.7801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3404    0.7801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3888    1.9503    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 18 16  1  0
 19 18  2  0
 20 19  1  0
 21 20  2  0
 15 21  1  0
 20 22  1  0
 22 23  1  0
 11 24  1  0
 10 25  2  0
  1 26  1  0
M  END
>  <MOL_ID>
molbank-2023-M1625-s002

>  <DOI>
10.3390/M1625

$$$$

File : molbank-2023-M1625-s002-mod.mol

 26 28  0  0  0  0  0  0  0  0999 V2000
    5.6968   -3.3670   -6.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2105   -4.6616   -6.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6645   -5.1646   -5.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6093   -4.3760   -3.8945 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0904   -3.0802   -3.9289 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6364   -2.5763   -5.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0250   -2.2193   -2.6937 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7029   -1.4495   -2.6780 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6393   -0.6127   -1.4773 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5582    0.1594   -1.2504 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4928    1.0203   -0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1905    1.7785    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0126    1.0758    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2062    1.7301    0.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2288    3.1353    0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0046    3.8502    0.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2073    3.1398    0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0253    5.2560    0.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2159    5.9128    0.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4249    5.2098    0.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4414    3.8442    0.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5985    5.8944    0.0646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5173    7.3211    0.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5820    0.1345    1.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6379    0.1614   -2.0404 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3820   -2.7345   -7.6923 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 18 16  1  0
 19 18  2  0
 20 19  1  0
 21 20  2  0
 15 21  1  0
 20 22  1  0
 22 23  1  0
 11 24  1  0
 10 25  2  0
  1 26  1  0
M  END
>  <MOL_ID>
molbank-2023-M1625-s002-mod

>  <DOI>
10.3390/M1625

$$$$

File : molbank-2023-M1624-s003.mol

 27 27  0  0  0  0  0  0  0  0999 V2000
   -5.2846   12.6688   37.6749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4548   15.1007   39.0733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6249   17.9466   39.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0609   17.7677   37.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3851   13.7884   37.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4905    0.9886   37.4446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6753   -4.1241   37.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0772   -0.2599   38.0228 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1973   -5.9648   38.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3109   -1.4946   35.9696 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0923   -9.1129   35.8185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6964   -0.5816   35.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1978    6.0002   35.3560 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3252    6.7711   34.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6124   15.2248   33.4733 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6182   23.8238   34.5537 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.2608   16.7715   32.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5872   22.5450   31.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6228    9.9331   31.2623 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3585    1.4655   31.7558 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8188   -0.0721   33.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4104   -5.9231   33.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7374   -6.0611   30.8374 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5990   -5.3499   30.9983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4729  -13.6157   31.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1213   -4.1429   29.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0614   11.0804   30.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  4  1  1  0
  5  1  1  0
  6  1  1  0
  6  7  1  1
  6  8  1  0
  8  9  1  0
 10  6  1  0
 11 10  1  0
 12 10  1  0
 13 10  1  0
 14 13  1  0
 15 14  1  0
 15 16  1  0
 17 15  2  0
 18 17  1  0
 19 17  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 14  2  0
 23 20  1  0
 23 24  1  0
 23 25  1  0
 26 23  1  0
 27 19  1  0
M  END
>  <MOL_ID>
molbank-2023-M1624-s003

>  <DOI>
10.3390/M1624

$$$$

File : molbank-2023-M1624-s003-mod.mol

 27 27  0  0  0  0  0  0  0  0999 V2000
   -0.7527    1.5927   -1.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0545    1.0054   -1.2824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5814    1.2825   -2.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8452    2.6775   -1.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1944    1.3168   -2.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0127    1.0858    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6816    1.5467    1.1837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7322    2.5097    1.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4227    1.6154   -0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9050    1.3387   -0.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4101    2.7011    0.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1475    1.0494    1.0909 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4485    1.4192    1.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2123    0.9075    2.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5068   -0.2056    3.3971 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5350    1.2851    2.4018 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1299    0.8874    3.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0972    2.1714    1.5014 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3386    2.6815    0.4645 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0169    2.3036    0.3222 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4262    2.6995   -0.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9550    3.6467   -0.5150 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3890    3.0924   -1.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1873    4.3234   -0.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7345    4.2225   -0.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1309    2.4653    1.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  4  1  1  0
  5  1  1  0
  6  1  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
 10  6  1  0
 11 10  1  0
 12 10  1  0
 13 10  1  0
 14 13  1  0
 15 14  1  0
 15 16  1  0
 17 15  2  0
 18 17  1  0
 19 17  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 14  2  0
 23 20  1  0
 23 24  1  0
 23 25  1  0
 26 23  1  0
 27 19  1  0
M  END
>  <MOL_ID>
molbank-2023-M1624-s003-mod

>  <DOI>
10.3390/M1624

$$$$

File : molbank-2023-M1624-s002.mol

 27 27  0  0  0  0  0  0  0  0999 V2000
    0.5514    8.5705    0.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9065    5.9758    0.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8859    7.9755    0.6057 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1366    5.7909    0.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2781    6.9360    2.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9402    3.3600    2.3041 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1672    2.4319    3.6045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1340   -0.0779    3.8571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1150   -1.1252    5.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3771   -2.8180    5.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1537    0.2606    6.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5764   -0.4590    7.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5090    2.7044    5.9897 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0418    4.2725    7.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9181    7.2268    7.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0120    3.2068    7.9732 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8453    3.4104    7.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4906    3.7701    4.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7748    5.4363    4.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9852   -1.8195    2.5211 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.1419    6.4520    2.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2579    9.1839    2.6322 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9507   11.6860    0.3673 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4261   11.5034    0.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4907   11.5749    0.9458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5076   13.9104    0.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4880    9.3481   -0.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  1  0
  3  4  1  6
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 13 11  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 17 14  1  0
 18 13  2  0
  7 18  1  0
 19 18  1  0
 20  8  1  0
  5 21  1  0
  5 22  1  0
 23  3  1  0
 23 24  1  0
  1 25  1  0
 26 25  1  0
 27  1  1  0
M  END
>  <MOL_ID>
molbank-2023-M1624-s002

>  <DOI>
10.3390/M1624

$$$$

File : molbank-2023-M1624-s002-mod.mol

 27 27  0  0  0  0  0  0  0  0999 V2000
    0.7421   -0.5109    1.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8346   -1.5958    1.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0205   -0.3814    0.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7182   -0.4975   -1.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0359   -0.1233   -2.4115 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4656   -0.4881   -3.6210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2153   -0.1573   -4.7845 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2974   -0.5298   -6.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2315   -0.2726   -6.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4868   -1.2309   -6.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8860   -1.5208   -7.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1666   -1.5613   -4.9252 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4627   -2.3261   -5.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2943   -1.6252   -5.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5793   -2.9383   -4.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4518   -2.9680   -5.8864 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6617   -1.1866   -3.6951 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1958   -1.4409   -2.7915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7086    0.7236   -4.6969 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7103   -0.0491   -1.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8116   -1.5829   -1.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0173    1.4248    0.0099 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8606    1.8301    0.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0101   -0.1492    2.4144 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4218   -0.4391    3.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7350   -0.0630    1.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 13 11  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 17 14  1  0
 18 13  2  0
  7 18  1  0
 19 18  1  0
 20  8  1  0
  5 21  1  0
  5 22  1  0
 23  3  1  0
 23 24  1  0
  1 25  1  0
 26 25  1  0
 27  1  1  0
M  END
>  <MOL_ID>
molbank-2023-M1624-s002-mod

>  <DOI>
10.3390/M1624

$$$$

File : molbank-2023-M1623-s003.mol

 15 16  0  0  0  0  0  0  0  0999 V2000
   -2.5006   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    1.2375    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
 12 14  1  0
  6 15  1  0
M  END
>  <MOL_ID>
molbank-2023-M1623-s003

>  <DOI>
10.3390/M1623

$$$$

File : molbank-2023-M1623-s003-mod.mol

 15 16  0  0  0  0  0  0  0  0999 V2000
   -6.0353    1.2063    0.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2027    2.3842    0.7890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1000    3.1084    1.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8220    2.6546    0.9114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6529    1.4687    0.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7636    0.7469   -0.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7462    3.3806    1.3216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4833    2.7065    1.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3295    1.9397    0.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4074    1.0032   -0.0850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0143    1.2041    0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1389    1.8910    0.0013 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3672    1.1168   -0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5388   -0.8654   -1.1677 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
 12 14  1  0
  6 15  1  0
M  END
>  <MOL_ID>
molbank-2023-M1623-s003-mod

>  <DOI>
10.3390/M1623

$$$$

File : molbank-2023-M1623-s002.mol

 15 16  0  0  0  0  0  0  0  0999 V2000
   -2.5006    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.6500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
 12 14  1  0
  3 15  1  0
M  END
>  <MOL_ID>
molbank-2023-M1623-s002

>  <DOI>
10.3390/M1623

$$$$

File : molbank-2023-M1623-s002-mod.mol

 15 16  0  0  0  0  0  0  0  0999 V2000
    3.6315    3.3666   -0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4849    4.0446    0.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2653    3.3923    0.3655 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1904    2.0555    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3442    1.3737   -0.3663 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5636    2.0342   -0.3716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0173    1.4276    0.0099 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0065   -0.4647   -1.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2939    0.0610   -0.7223 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0634   -1.9704   -1.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0160   -2.6761   -1.4629 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0806   -2.5423   -0.7774 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1109   -4.1225   -1.4659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3014    4.3233    0.8701 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
 12 14  1  0
  3 15  1  0
M  END
>  <MOL_ID>
molbank-2023-M1623-s002-mod

>  <DOI>
10.3390/M1623

$$$$

File : molbank-2023-M1622-s002.mol

 22 25  0  0  1  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5773    1.3845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    1.7312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1579    3.2263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7734    3.8036    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.2760    5.2187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8458    4.8524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4736    6.3055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5459    7.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9904    6.9501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0628    7.9989    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.3626    5.4970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2902    4.4482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2034    2.6653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6777    2.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6545    1.8038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1288    2.0806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6262    3.4957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6493    4.6341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1751    4.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1982    5.4955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6956    6.9107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  2  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
>  <MOL_ID>
molbank-2023-M1622-s002

>  <DOI>
10.3390/M1622

$$$$

File : molbank-2023-M1622-s002-mod.mol

 22 25  0  0  1  0  0  0  0  0999 V2000
   -2.8314    2.8351   -1.6751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8507    2.1804   -0.7367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7766    1.5992   -1.1410 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0127    1.0858    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7866    1.6085    1.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1691    0.5241    2.1300 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0122    2.6840    1.9449 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8399    2.3480    2.9803 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5511    3.3339    3.6380 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4097    4.6573    3.2603 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3030    5.8961    4.0855 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5563    4.9930    2.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1500    4.0056    1.5636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0225    2.1528    0.6074 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1318    2.4638    1.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0044    3.4902    1.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0675    3.7249    1.9719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2517    2.9367    3.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3859    1.9002    3.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3165    1.6470    2.5283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3639    0.5466    2.7632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6548   -0.3484    3.5332 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  2  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
>  <MOL_ID>
molbank-2023-M1622-s002-mod

>  <DOI>
10.3390/M1622

$$$$

File : molbank-2023-M1621-s002.mol

 46 51  0  0  0  0  0  0  0  0999 V2000
   -7.1440   -1.6385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1440   -2.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4295   -2.8760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7151   -2.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7151   -1.6385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4295   -1.2260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0006   -2.8760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2861   -2.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2861   -1.6385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0006   -1.2260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5717   -1.2260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0006   -3.7010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5717   -0.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8572    0.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1427   -0.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4282    0.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4282    0.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1427    1.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8572    0.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1427   -1.2260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1427    1.2260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1427    2.0510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8572    2.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8572    3.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1427    3.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4282    3.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4282    2.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5717    2.0510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5717    1.2260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2861    0.8135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2861   -0.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0006   -0.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7151   -0.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7151    0.8135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0006    1.2260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4295   -0.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1440   -0.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1440    0.8135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4295    1.2260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0006   -1.2490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4282   -1.6385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7138   -1.2260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007   -0.8135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7152   -0.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4296    0.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1441    0.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  5  1  0
  9 11  1  0
  7 12  2  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 15 20  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 23 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 30  1  0
 33 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 34  1  0
 32 40  2  0
 20 41  1  0
 41 42  1  0
 42 43  3  0
 43 44  1  0
 44 45  3  0
 45 46  1  0
 46 21  1  0
M  END
>  <MOL_ID>
molbank-2023-M1621-s002

>  <DOI>
10.3390/M1621

$$$$

File : molbank-2023-M1621-s002-mod.mol

 46 51  0  0  0  0  0  0  0  0999 V2000
    8.3814   -4.8245   -0.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6074   -4.1765   -0.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6654   -2.7995   -0.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4837   -2.0608   -0.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2426   -2.7155   -0.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2054   -4.1044   -0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5054   -0.5838   -0.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2639    0.0849   -0.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0992   -0.6518   -0.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1009   -1.9957   -0.0649 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8566    0.0315   -0.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5577    0.0343   -0.0922 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7011   -0.6682   -0.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4136    0.0398   -0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2100   -0.6829   -0.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0167    1.3774    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1683    2.0954    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3793    1.4386   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2295   -2.0399   -0.0220 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6810   -9.6855    1.0944 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9659  -11.0047    1.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7011  -11.4510    2.3473 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9829  -12.8145    2.4859 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5481  -13.7059    1.5296 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8278  -13.2595    0.4334 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5374  -11.9168    0.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1664  -10.4931    3.3598 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8735  -10.9272    4.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3226  -10.0028    5.4029 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421  -10.4709    6.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4939   -9.5608    7.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1634   -8.1340    7.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4249   -7.7615    6.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0368   -8.6994    5.2432 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5717   -7.1686    8.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2457   -5.8464    7.9731 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5163   -5.4771    6.8530 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1064   -6.4233    5.9374 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1341   -9.9376    8.4274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0343   -2.7069   -0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1795   -4.1633   -0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3500   -5.3248   -0.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5500   -6.6872   -0.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7204   -7.8487   -0.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9342   -9.3051   -0.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  5  1  0
  9 11  1  0
  7 12  2  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 15 20  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 23 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 30  1  0
 33 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 34  1  0
 32 40  2  0
 20 41  1  0
 41 42  1  0
 42 43  3  0
 43 44  1  0
 44 45  3  0
 45 46  1  0
 46 21  1  0
M  END
>  <MOL_ID>
molbank-2023-M1621-s002-mod

>  <DOI>
10.3390/M1621

$$$$

File : molbank-2023-M1620-s002.mol

 26 28  0  0  0  0  0  0  0  0999 V2000
   29.3193   -8.8672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.6189   -8.8672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.4025   -9.5333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9691   -9.9450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5358   -9.5333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2019   -9.7498    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   27.7363   -9.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2158   -9.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5496   -9.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4040  -10.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9245  -10.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5907  -10.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7378  -10.3991    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   29.7311   -8.3005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4461   -7.6606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8579   -7.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5729   -6.4541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8764   -6.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4646   -6.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7496   -7.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5915   -5.7410    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   30.4276   -8.3737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8393   -7.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8393   -7.8071    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   30.8393   -7.8071    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   30.8393   -7.8071    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  5  6  1  0
  3  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 10 13  1  0
  1 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 18 21  1  0
 14 22  2  0
 22 23  1  4
 23 24  1  0
 23 25  1  0
 23 26  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  23  24  25  26
M  SBL   1  1  25
M  SMT   1 ^CF3
M  END
>  <MOL_ID>
molbank-2023-M1620-s002

>  <DOI>
10.3390/M1620

$$$$

File : molbank-2023-M1620-s002-mod.mol

 26 28  0  0  0  0  0  0  0  0999 V2000
   -3.3872    1.1481   -1.0481 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1886    1.9397   -2.1865 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2813    1.8883   -2.9190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2139    1.0655   -2.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6403    0.6249   -1.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2110   -0.1897   -0.1987 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4959    2.5817   -4.2131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4847    3.3694   -4.7599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6885    4.0125   -5.9635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8963    3.8758   -6.6284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9043    3.0936   -6.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7070    2.4424   -4.8882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0914    4.5069   -7.8069 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4600    0.9376   -0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1256    1.5762   -0.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0059    2.9604    0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2399    3.5502   -0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3708    2.7702   -0.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2565    1.3950   -0.3263 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0151    0.7960   -0.2725 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5888    3.3523   -0.2526 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7783    0.1622    1.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8464    0.0616    2.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8350    1.0205    2.0744 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5628    0.2863    3.3763 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2762   -1.2154    2.2323 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  5  6  1  0
  3  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 10 13  1  0
  1 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 18 21  1  0
 14 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  23  24  25  26
M  SBL   1  1  25
M  SMT   1 ^CF3
M  END
>  <MOL_ID>
molbank-2023-M1620-s002-mod

>  <DOI>
10.3390/M1620

$$$$

File : molbank-2023-M1619-s002.mol

 34 38  0  0  0  0  0  0  0  0999 V2000
    6.6094   -4.1844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0946   -3.8318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9093   -3.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3096   -3.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1242   -3.8318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5376   -3.9565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1363   -3.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3217   -2.9405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9083   -2.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5497   -3.6355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9631   -3.7602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3765   -3.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9752   -3.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3886   -3.5639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2032   -4.1343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6045   -4.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1912   -4.4553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3106   -2.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8972   -2.9405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0825   -3.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6812   -3.9565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6691   -3.6355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2558   -3.7602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8424   -3.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0277   -4.4553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6143   -4.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0156   -4.1343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8303   -3.5639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2437   -3.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6094   -4.7841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0901   -5.0839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4146   -5.4739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1288   -5.0839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8043   -5.4739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  6  5  1  0
  7  6  2  0
  8  7  1  0
  9  8  2  0
  4  9  1  0
  7 10  1  0
 10 11  3  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 18  3  1  0
 19 18  2  0
 20 19  1  0
 21 20  2  0
  2 21  1  0
 20 22  1  0
 22 23  3  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
  1 30  2  0
 30 33  1  0
 30 31  1  0
 31 32  3  0
 33 34  3  0
M  END
>  <MOL_ID>
molbank-2023-M1619-s002

>  <DOI>
10.3390/M1619

$$$$

File : molbank-2023-M1619-s002-mod.mol

 34 38  0  0  0  0  0  0  0  0999 V2000
    8.5522    0.5213   -0.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4396   -0.6593   -0.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6272   -1.8106   -0.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2096   -1.3868   -0.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1624    0.0215   -0.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9360    0.6748   -0.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7531   -0.0707   -0.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8075   -1.4688   -0.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0227   -2.1183   -0.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4862    0.5967   -0.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4476    1.1438   -0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1807    1.8112    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1125    3.2070    0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0528    3.8197    0.0232 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1911    3.1526    0.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2095    1.7692    0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0126    1.0758    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2177   -3.0735   -0.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5902   -3.1975   -0.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4030   -2.0587   -0.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8234   -0.7863   -0.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8283   -2.1962   -0.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9968   -2.3089   -0.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4221   -2.4464   -0.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2477   -1.3136   -0.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6181   -1.5018   -0.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1254   -2.7889   -0.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3248   -3.8376   -0.1922 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0142   -3.7122   -0.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9493    1.8493   -0.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9663    2.8905   -0.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1865    3.7165   -0.0471 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3425    2.1801   -0.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4478    2.4425   -0.0962 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  6  5  1  0
  7  6  2  0
  8  7  1  0
  9  8  2  0
  4  9  1  0
  7 10  1  0
 10 11  3  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 18  3  1  0
 19 18  2  0
 20 19  1  0
 21 20  2  0
  2 21  1  0
 20 22  1  0
 22 23  3  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
  1 30  2  0
 30 33  1  0
 30 31  1  0
 31 32  3  0
 33 34  3  0
M  END
>  <MOL_ID>
molbank-2023-M1619-s002-mod

>  <DOI>
10.3390/M1619

$$$$

File : molbank-2023-M1618-s002.mol

 25 27  0  0  0  0  0  0  0  0999 V2000
   -1.9238    0.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1633   -0.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5994   -0.7363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7959   -0.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5564    0.2405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1203    0.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1191   -1.0208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5387   -0.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2685    0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3489   -0.6786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8888   -0.0548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6186    0.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8084    0.8804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8816    1.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4857    1.2555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9640   -0.3207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8381   -1.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2761   -2.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6388   -1.7096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5391    1.6572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1566    1.3463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8873    2.1231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9640    1.1911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6962   -0.2100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0806    1.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  8 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13  9  1  0
  6 14  1  0
  1 15  1  0
  2 16  1  0
  3 17  1  0
 17 18  1  0
 17 19  2  0
 13 20  1  0
 12 21  1  0
 21 22  2  0
 21 23  1  0
 11 24  2  0
  9 25  1  6
M  END
>  <MOL_ID>
molbank-2023-M1618-s002

>  <DOI>
10.3390/M1618

$$$$

File : molbank-2023-M1618-s002-mod.mol

 25 27  0  0  0  0  0  0  0  0999 V2000
    0.1577   -0.1098   -0.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3803   -0.7530   -0.3515 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5704   -0.0055   -0.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5153    1.4029   -0.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2747    2.0218   -0.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1070    1.2781   -0.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5157    2.3169   -0.1733 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0582    3.5476    0.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5548    3.5015   -0.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6759    4.6567    0.5285 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7395    5.7713    0.8268 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4629    5.3523    1.4707 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8664    4.1847    0.9756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0943    1.9080   -0.2158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1181   -0.9113   -0.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4319   -2.1064   -0.4207 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8632   -0.6855   -0.3725 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4913   -1.2074    0.8941 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4309   -0.8298   -1.4356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2708    3.6945    1.5076 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8826    6.0950    2.5270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2086    5.7845    2.9595 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6193    7.2710    3.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9952    6.9339    0.5664 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1816    4.1640   -1.5064 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  8 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13  9  1  0
  6 14  1  0
  1 15  1  0
  2 16  1  0
  3 17  1  0
 17 18  1  0
 17 19  2  0
 13 20  1  0
 12 21  1  0
 21 22  2  0
 21 23  1  0
 11 24  2  0
  9 25  1  0
M  END
>  <MOL_ID>
molbank-2023-M1618-s002-mod

>  <DOI>
10.3390/M1618

$$$$

File : molbank-2023-M1617-s004.mol

  0  0  0  0  0  0  0  0  0  0999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 34 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 12.4803 -8.6685 0 0
M  V30 2 C 13.6321 -9.3335 0 0
M  V30 3 C 11.3285 -9.3335 0 0
M  V30 4 C 13.6321 -10.6635 0 0
M  V30 5 C 11.3285 -10.6635 0 0
M  V30 6 C 12.4803 -11.3285 0 0
M  V30 7 C 12.8643 -9.3335 0 0
M  V30 8 C 14.784 -11.3285 0 0
M  V30 9 C 14.0161 -8.6685 0 0
M  V30 10 C 12.8643 -8.0035 0 0
M  V30 11 N 14.784 -8.6685 0 0
M  V30 12 C 15.9358 -6.6735 0 0
M  V30 13 S 16.0748 -5.3508 0 0
M  V30 14 C 17.1508 -7.2144 0 0
M  V30 15 C 17.3757 -5.0743 0 0
M  V30 16 C 18.0407 -6.2261 0 0
M  V30 17 C 19.3635 -6.3651 0 0
M  V30 18 C 24.1134 -5.7062 0 0
M  V30 19 C 23.3316 -6.7822 0 0
M  V30 20 C 23.5724 -4.4911 0 0
M  V30 21 C 22.0089 -6.6431 0 0
M  V30 22 C 22.2497 -4.3521 0 0
M  V30 23 C 21.4679 -5.4281 0 0
M  V30 24 O 20.1452 -5.2891 0 0
M  V30 25 C 25.4361 -5.8452 0 0
M  V30 26 C 25.977 -7.0602 0 0
M  V30 27 C 27.2997 -7.1992 0 0
M  V30 28 O 27.8407 -8.4142 0 0
M  V30 29 O 28.0815 -6.1232 0 0
M  V30 30 C 14.784 -7.3385 0 0
M  V30 31 C 29.1634 -8.5533 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 2 1
M  V30 2 1 3 1
M  V30 3 1 4 2
M  V30 4 1 5 3
M  V30 5 1 6 4
M  V30 6 1 6 5
M  V30 7 1 4 7 CFG=1
M  V30 8 1 3 7 CFG=1
M  V30 9 1 4 8
M  V30 10 1 7 9
M  V30 11 1 7 10
M  V30 12 1 2 11 CFG=1
M  V30 13 1 13 12
M  V30 14 2 14 12
M  V30 15 1 15 13
M  V30 16 1 16 14
M  V30 17 2 16 15
M  V30 18 1 16 17
M  V30 19 1 19 18
M  V30 20 2 20 18
M  V30 21 2 21 19
M  V30 22 1 22 20
M  V30 23 1 23 21
M  V30 24 2 23 22
M  V30 25 1 23 24
M  V30 26 1 18 25
M  V30 27 1 25 26
M  V30 28 1 26 27
M  V30 29 1 27 28
M  V30 30 2 27 29
M  V30 31 1 17 24
M  V30 32 1 12 30
M  V30 33 1 11 30
M  V30 34 1 28 31
M  V30 END BOND
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2023-M1617-s004

>  <DOI>
10.3390/M1617

$$$$

File : molbank-2023-M1617-s004-mod.mol

  0  0  0  0  0  0  0  0  0  0999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 34 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C  -8.901335 5.851838 9.358043 0
M  V30 2 C  -8.529319 5.830887 7.857812 0
M  V30 3 C  -10.240091 5.057003 9.443345 0
M  V30 4 C  -9.678339 5.025367 7.177961 0
M  V30 5 C  -11.290535 5.987565 8.763693 0
M  V30 6 C  -10.918520 5.966615 7.263463 0
M  V30 7 C  -10.018704 3.993468 8.310533 0
M  V30 8 C  -9.366313 4.454297 5.793252 0
M  V30 9 C  -11.294682 3.206382 8.005118 0
M  V30 10 C  -8.840027 3.066936 8.615751 0
M  V30 11 N  -7.241404 5.152873 7.658982 0
M  V30 12 C  -4.825131 5.376027 7.529794 0
M  V30 13 S  -3.852715 4.653288 8.804775 0
M  V30 14 C  -4.231326 5.183859 6.350913 0
M  V30 15 C  -2.663299 4.107807 7.629505 0
M  V30 16 C  -3.041270 4.478928 6.405309 0
M  V30 17 C  -2.230904 4.160367 5.175319 0
M  V30 18 C  -0.718079 1.571817 1.247891 0
M  V30 19 C  -1.719474 0.806841 1.816888 0
M  V30 20 C  -0.358891 2.779274 1.817779 0
M  V30 21 C  -2.367287 1.249921 2.953727 0
M  V30 22 C  -1.007837 3.229671 2.951112 0
M  V30 23 C  -2.012628 2.463767 3.524214 0
M  V30 24 O  -2.648117 2.901621 4.642841 0
M  V30 25 C  -0.012706 1.085816 0.008011 0
M  V30 26 C  -0.752699 1.592651 -1.231516 0
M  V30 27 C  -0.047326 1.106650 -2.471395 0
M  V30 28 O  -0.521890 1.431191 -3.684325 0
M  V30 29 O  0.945393 0.424857 -2.373669 0
M  V30 30 C  -6.126744 6.106410 7.738103 0
M  V30 31 C  0.208367 0.928204 -4.834121 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 2 1
M  V30 2 1 3 1
M  V30 3 1 4 2
M  V30 12 1 2 11
M  V30 4 1 5 3
M  V30 8 1 3 7
M  V30 5 1 6 4
M  V30 7 1 4 7
M  V30 9 1 4 8
M  V30 6 1 6 5
M  V30 10 1 7 9
M  V30 11 1 7 10
M  V30 33 1 11 30
M  V30 13 1 13 12
M  V30 14 2 14 12
M  V30 32 1 12 30
M  V30 15 1 15 13
M  V30 16 1 16 14
M  V30 17 2 16 15
M  V30 18 1 16 17
M  V30 31 1 17 24
M  V30 19 1 19 18
M  V30 20 2 20 18
M  V30 26 1 18 25
M  V30 21 2 21 19
M  V30 22 1 22 20
M  V30 23 1 23 21
M  V30 24 2 23 22
M  V30 25 1 23 24
M  V30 27 1 25 26
M  V30 28 1 26 27
M  V30 29 1 27 28
M  V30 30 2 27 29
M  V30 34 1 28 31
M  V30 END BOND
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2023-M1617-s004-mod

>  <DOI>
10.3390/M1617

$$$$

File : molbank-2023-M1617-s003.mol

  0  0  0  0  0  0  0  0  0  0999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 13.1717 -10.8926 0 0
M  V30 2 S 12.5067 -9.7408 0 0
M  V30 3 C 14.4726 -10.6161 0 0
M  V30 4 C 13.3966 -8.7524 0 0
M  V30 5 C 14.6117 -9.2934 0 0
M  V30 6 C 15.7635 -8.6284 0 0
M  V30 7 C 20.3707 -7.2984 0 0
M  V30 8 C 20.3707 -8.6284 0 0
M  V30 9 C 19.2189 -6.6334 0 0
M  V30 10 C 19.2189 -9.2934 0 0
M  V30 11 C 18.0671 -7.2984 0 0
M  V30 12 C 18.0671 -8.6284 0 0
M  V30 13 O 16.9153 -9.2934 0 0
M  V30 14 C 21.5225 -6.6334 0 0
M  V30 15 C 22.6744 -7.2984 0 0
M  V30 16 C 23.8262 -6.6334 0 0
M  V30 17 O 24.978 -7.2984 0 0
M  V30 18 O 23.8262 -5.3034 0 0
M  V30 19 C 12.6307 -12.1076 0 0
M  V30 20 O 13.4125 -13.1836 0 0
M  V30 21 C 26.1298 -6.6334 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 2 1
M  V30 2 2 3 1
M  V30 3 1 4 2
M  V30 4 1 5 3
M  V30 5 2 5 4
M  V30 6 1 5 6
M  V30 7 1 8 7
M  V30 8 2 9 7
M  V30 9 2 10 8
M  V30 10 1 11 9
M  V30 11 1 12 10
M  V30 12 2 12 11
M  V30 13 1 12 13
M  V30 14 1 7 14
M  V30 15 1 14 15
M  V30 16 1 15 16
M  V30 17 1 16 17
M  V30 18 2 16 18
M  V30 19 1 6 13
M  V30 20 1 1 19
M  V30 21 2 19 20
M  V30 22 1 17 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2023-M1617-s003

>  <DOI>
10.3390/M1617

$$$$

File : molbank-2023-M1617-s003-mod.mol

  0  0  0  0  0  0  0  0  0  0999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C  0.002075 -0.004068 0.002017 0
M  V30 2 S  1.671785 -0.554970 -0.016884 0
M  V30 3 C  -0.016528 1.367629 0.009561 0
M  V30 4 C  2.250601 1.049942 -0.013792 0
M  V30 5 C  1.236610 1.926161 0.000596 0
M  V30 6 C  1.456903 3.416963 0.006022 0
M  V30 7 C  2.142032 7.924607 1.910167 0
M  V30 8 C  2.029423 7.086933 3.004408 0
M  V30 9 C  2.052499 7.409534 0.630156 0
M  V30 10 C  1.827545 5.732666 2.821147 0
M  V30 11 C  1.856841 6.055072 0.441510 0
M  V30 12 C  1.737810 5.213315 1.537838 0
M  V30 13 O  1.539191 3.881403 1.354934 0
M  V30 14 C  2.362231 9.401572 2.112989 0
M  V30 15 C  3.863696 9.690656 2.167140 0
M  V30 16 C  4.083894 11.167621 2.369962 0
M  V30 17 O  5.331883 11.655552 2.448613 0
M  V30 18 O  3.137069 11.912586 2.461779 0
M  V30 19 C  -1.136737 -0.839396 0.008405 0
M  V30 20 O  -2.248358 -0.350489 0.021644 0
M  V30 21 C  5.468582 13.087765 2.644529 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 2 1
M  V30 2 2 3 1
M  V30 20 1 1 19
M  V30 3 1 4 2
M  V30 4 1 5 3
M  V30 5 2 5 4
M  V30 6 1 5 6
M  V30 19 1 6 13
M  V30 7 1 8 7
M  V30 8 2 9 7
M  V30 14 1 7 14
M  V30 9 2 10 8
M  V30 10 1 11 9
M  V30 11 1 12 10
M  V30 12 2 12 11
M  V30 13 1 12 13
M  V30 15 1 14 15
M  V30 16 1 15 16
M  V30 17 1 16 17
M  V30 18 2 16 18
M  V30 22 1 17 21
M  V30 21 2 19 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2023-M1617-s003-mod

>  <DOI>
10.3390/M1617

$$$$

File : molbank-2023-M1617-s002.mol

 31 33  0  0  0  0  0  0  0  0999 V2000
   16.6776  -11.7651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4387  -12.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8043  -12.8120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4087  -12.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6475  -12.1788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2820  -11.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2519  -12.1056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6175  -12.5925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2219  -12.5193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5875  -13.0061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4608  -11.9593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8343  -12.3983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5955  -12.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9911  -13.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6950  -13.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0976  -13.4463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0244  -12.8419    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.5766  -12.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6516  -13.8607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0697  -13.6817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9337  -13.0883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3518  -12.9093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2159  -12.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6619  -11.9014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2438  -12.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3797  -12.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6287  -12.3129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0468  -12.1339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4928  -11.7195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9059  -13.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4850  -14.4596    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 12  2  1  0
 12 13  1  0
 14 13  1  0
 15 14  1  0
 16 15  2  0
 17 16  1  0
 18 17  1  0
 14 18  2  0
 16 19  1  0
 20 19  1  0
 21 20  1  1
 22 21  1  0
 23 22  1  0
 24 23  1  0
 25 24  1  0
 26 25  1  0
 21 26  1  0
 27 25  1  1
 22 27  1  1
 27 28  1  0
 27 29  1  0
 22 30  1  0
M  CHG  2  20   1  31  -1
M  END
>  <MOL_ID>
molbank-2023-M1617-s002

>  <DOI>
10.3390/M1617

$$$$

File : molbank-2023-M1617-s002-mod.mol

 31 33  0  0  0  0  0  0  0  0999 V2000
   -3.1448   -4.7237    7.9733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2892   -4.4752    7.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5390   -4.7004    7.7882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6408   -5.1825    9.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4987   -5.4290    9.8180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2520   -5.2000    9.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6128   -5.9485   11.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6801   -4.7703   12.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7942   -5.2899   13.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8681   -4.4301   14.6399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8191   -6.4804   13.8168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1864   -4.0067    5.9581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4066   -3.7736    5.2519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0966   -3.2600    3.8694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9622   -1.9111    3.5890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6916   -1.6263    2.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5817   -3.1171    1.3874 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9263   -4.0711    2.8243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5026   -0.2397    1.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0862    0.1378    1.8506 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8786    1.4320    1.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3048    2.6007    2.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2564    3.8691    1.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7499    4.1051    0.9629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0308    2.9570    1.7349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3734    1.6685    0.9263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9897    2.7903    2.9662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6512    1.5483    3.7932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0366    4.0510    3.8318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5895    2.3820    2.9325 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9692    9.1051   19.6399 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 12  2  1  0
 12 13  1  0
 14 13  1  0
 15 14  1  0
 16 15  2  0
 17 16  1  0
 18 17  1  0
 14 18  2  0
 16 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 25 24  1  0
 26 25  1  0
 21 26  1  0
 27 25  1  0
 22 27  1  0
 27 28  1  0
 27 29  1  0
 22 30  1  0
M  CHG  2  20   1  31  -1
M  END
>  <MOL_ID>
molbank-2023-M1617-s002-mod

>  <DOI>
10.3390/M1617

$$$$

File : molbank-2023-M1616-s002.mol

 15 17  0  0  0  0  0  0  0  0999 V2000
    2.0945    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0945   -1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695   -1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8570   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070    1.0717    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0320   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4529    0.3102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4529   -1.0246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0221    0.3102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.0553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0221   -1.0246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5070   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  1  7  1  0
  5  8  1  0
  8  9  2  0
  8 10  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 11  2  0
 12  9  1  0
 10 13  1  0
M  END
>  <MOL_ID>
molbank-2023-M1616-s002

>  <DOI>
10.3390/M1616

$$$$

File : molbank-2023-M1615-s002.mol

 32 37  0  0  0  0  0  0  0  0999 V2000
   -1.7862   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.0313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.0313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -2.2687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    2.2687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  3 13  1  0
 11 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 13 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 13  1  0
 20 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 21  1  0
 15 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 16  1  0
M  END
>  <MOL_ID>
molbank-2023-M1615-s002

>  <DOI>
10.3390/M1615

$$$$

File : molbank-2023-M1614-s002.mol

 21 22  0  0  0  0  0  0  0  0999 V2000
   -1.7890   -0.5071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7890   -1.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0745   -1.7446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3601   -1.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3601   -0.5071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0745   -0.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4246   -1.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9095   -0.9196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4246   -0.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6795    0.5324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6795   -2.3717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1275    1.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4865    0.7039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3824    1.9301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6795    0.9740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0385    0.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7414    1.4886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2315    1.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0385    1.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9766    2.3717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4246    1.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  9 10  2  0
  7 11  2  0
 10 12  1  0
 10 13  1  0
 12 14  2  0
 12 15  1  0
 13 16  1  0
 13 17  2  0
 15 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
M  END
>  <MOL_ID>
molbank-2023-M1614-s002

>  <DOI>
10.3390/M1614

$$$$

File : molbank-2023-M1613-s002.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 31 1 0 0
M  V30 BEGIN ATOM
M  V30 1 C -2.845918 -0.205201 0.000000 0
M  V30 2 C -2.845918 -1.030201 0.000000 0
M  V30 3 C -2.131447 -1.442701 0.000000 0
M  V30 4 N -1.416975 -1.030201 0.000000 0
M  V30 5 C -1.416975 -0.205201 0.000000 0
M  V30 6 C -2.131447 0.207299 0.000000 0
M  V30 7 Cl -3.557908 -1.441269 0.000000 0
M  V30 8 C -0.632354 -1.285140 0.000000 0
M  V30 9 C -0.147432 -0.617701 0.000000 0
M  V30 10 N -0.632354 0.049738 0.000000 0
M  V30 11 C 0.674705 -0.617701 0.000000 0
M  V30 12 S 1.085773 0.094290 0.000000 0
M  V30 13 C 1.907908 0.094291 0.000000 0
M  V30 14 C 2.320408 -0.620181 0.000000 0
M  V30 15 C 3.145408 -0.620181 0.000000 0
M  V30 16 C 3.557908 0.094291 0.000000 0
M  V30 17 C 3.145408 0.808761 0.000000 0
M  V30 18 C 2.320408 0.808761 0.000000 0
M  V30 19 S -2.131447 1.029435 0.000000 0
M  V30 20 C -1.419456 1.440503 0.000000 0
M  V30 21 C -0.704985 1.028003 0.000000 0
M  V30 22 C 0.009485 1.440503 0.000000 0
M  V30 23 C 0.009485 2.265503 0.000000 0
M  V30 24 C -0.704985 2.678003 0.000000 0
M  V30 25 C -1.419456 2.265503 0.000000 0
M  V30 26 N -0.378300 -2.067037 0.000000 0 CHG=1
M  V30 27 O -0.928416 -2.678003 0.000000 0
M  V30 28 O 0.425870 -2.237968 0.000000 0 CHG=-1
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 3 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 2 6 1
M  V30 7 1 2 7
M  V30 8 1 4 8
M  V30 9 2 8 9
M  V30 10 1 9 10
M  V30 11 2 10 5
M  V30 12 1 9 11
M  V30 13 1 11 12
M  V30 14 1 12 13
M  V30 15 2 13 14
M  V30 16 1 14 15
M  V30 17 2 15 16
M  V30 18 1 16 17
M  V30 19 2 17 18
M  V30 20 1 18 13
M  V30 21 1 6 19
M  V30 22 1 19 20
M  V30 23 2 20 21
M  V30 24 1 21 22
M  V30 25 2 22 23
M  V30 26 1 23 24
M  V30 27 2 24 25
M  V30 28 1 25 20
M  V30 29 1 8 26
M  V30 30 2 26 27
M  V30 31 1 26 28
M  V30 END BOND
M  V30 BEGIN SGROUP
M  V30 1 SUP 1 ATOMS=(3 26 27 28) XBONDS=(1 29) LABEL=NO2 CSTATE=(4 29 -
M  V30 -0.254054 0.781897 0) SAP=(4 26 8 Al)
M  V30 END SGROUP
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2023-M1613-s002

>  <DOI>
10.3390/M1613

$$$$

File : molbank-2023-M1612-s002.mol

 45 52  0  0  0  0  0  0  0  0999 V2000
   -0.7004    0.2968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0141    0.7093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7286    0.2968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4430    0.7093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1575    0.2968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8720    0.7093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8720    1.5343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1575    1.9468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4430    1.5343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3290   -0.5101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1495   -0.5964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4851    0.1573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5620   -1.3108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1495   -2.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5620   -2.7398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3870   -2.7398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7995   -2.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3870   -1.3108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3071   -3.5244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9745   -4.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6420   -3.5244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1575    2.7718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4430    3.1843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4430    3.1843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1575    2.7718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6420   -3.5244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9745   -4.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3071   -3.5244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3870   -1.3108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7995   -2.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3870   -2.7398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5620   -2.7398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1495   -2.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5620   -1.3108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4851    0.1573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1495   -0.5964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3290   -0.5101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4430    1.5343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1575    1.9468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8720    1.5343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8720    0.7093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1575    0.2968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4430    0.7093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4430    4.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4430    4.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  5 10  1  0
 10 11  1  0
 11 12  2  0
 12  6  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 15 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
  8 22  1  0
 22 23  1  0
 25 24  1  0
 39 25  1  0
 26 31  1  0
 27 26  1  0
 28 27  1  0
 32 28  1  0
 29 34  1  0
 30 29  2  0
 31 30  1  0
 32 31  2  0
 33 32  1  0
 34 33  2  0
 36 34  1  0
 35 41  1  0
 36 35  2  0
 37 36  1  0
 42 37  1  0
 38 43  1  0
 39 38  2  0
 40 39  1  0
 41 40  2  0
 42 41  1  0
 43 42  2  0
  1 43  1  0
 24 44  2  0
 23 45  2  0
M  END
>  <MOL_ID>
molbank-2023-M1612-s002

>  <DOI>
10.3390/M1612

$$$$

File : molbank-2023-M1611-s002.mol

 27 30  0  0  0  0  0  0  0  0999 V2000
   29.6991   -9.6758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6991  -10.5126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.4238  -10.9310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1484  -10.5126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.1484   -9.6758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4238   -9.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8731   -9.2574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.8731  -10.9310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8731  -11.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5978  -12.1863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3225  -11.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3225  -10.9310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5978  -10.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4238  -11.7679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.9744  -10.9310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2496  -10.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5249  -10.9310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5249  -11.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2496  -12.1863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9744  -11.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8003  -12.1863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9744   -9.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9744   -8.4206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2496   -8.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5249   -8.4206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5249   -9.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2496   -9.6758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  2  0
  5  7  2  0
  4  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  8  1  0
  3 14  2  0
  2 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 18 21  1  0
  1 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
M  END
>  <MOL_ID>
molbank-2023-M1611-s002

>  <DOI>
10.3390/M1611

$$$$

File : molbank-2023-M1610-s002.mol

 60 69  0  0  0  0  0  0  0  0999 V2000
    3.2091    0.9952    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.3208    0.7572    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5071    1.4287    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0147    1.1730    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9348    0.4835    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3412    1.7747    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0769    0.2157    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7772    0.9933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3647    0.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1272    0.9933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5397    1.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3647    1.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3022    0.9933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9353    0.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3478    0.9933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9353    1.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1103    1.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3478   -0.4357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7772   -0.4357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7772    2.4222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3478    2.4222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3647    3.1367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7772    3.8511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6022    3.8511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0147    3.1367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6022    2.4222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1728    2.4222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5853    3.1367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1728    3.8511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3478    3.8511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9353    3.1367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5853    4.5656    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0147    4.5656    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4569   -1.5112    0.0000 Ir  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4751    0.3173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1103    0.2788    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5890   -2.8814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3898   -3.0259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3372   -1.3704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2509   -1.6520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1343   -3.5698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5032   -4.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3267   -4.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7813   -3.6688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4125   -2.9309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2048   -3.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5014   -3.9238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9830   -4.5656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1680   -4.4376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8714   -3.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8043   -2.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6268   -1.9858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9821   -1.2412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5150   -0.5612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6925   -0.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7181   -0.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5405   -1.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8958   -1.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4287   -2.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6062   -2.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  1  6  1  0
  1  7  1  0
  8  9  2  0
  9 35  1  0
 35 10  2  0
 10 11  1  0
 11 12  2  0
 12  8  1  0
 10 13  1  0
 13 36  2  0
 36 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 13  1  0
 14 18  1  0
  9 19  1  0
 12 20  1  0
 16 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 20  1  0
 21 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 21  1  0
 29 32  1  0
 24 33  1  0
 34 35  1  1
 34 36  1  6
 34 37  1  6
 34 38  1  1
 34 39  1  0
 34 40  1  0
 37 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 37  1  0
 38 46  2  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  2  0
 50 38  1  0
 39 51  2  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  2  0
 55 39  1  0
 40 56  2  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  2  0
 60 40  1  0
 60 46  1  0
 51 45  1  0
M  END
>  <MOL_ID>
molbank-2023-M1610-s002

>  <DOI>
10.3390/M1610

$$$$

File : molbank-2023-M1609-s002.mol

 20 21  0  0  0  0  0  0  0  0999 V2000
    7.0062   -4.5796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6817   -4.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3572   -5.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6817   -5.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0062   -5.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3308   -5.7499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3572   -4.5796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0325   -4.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0319   -3.4094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7082   -4.5791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3835   -4.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0592   -4.5786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4102   -4.5780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4105   -5.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7351   -5.7483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0595   -5.3586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3843   -5.7491    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.7345   -4.1883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7339   -3.4083    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6552   -5.3601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  7  2  0
  7  3  1  0
  3  4  2  0
  4  5  1  0
  5  1  2  0
  5  6  1  0
  7  8  1  0
  8 10  1  0
  8  9  2  0
 10 11  2  0
 11 12  1  0
 12 18  1  0
 18 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 12  2  0
 16 17  1  0
 18 19  1  0
  6 20  1  0
M  END
>  <MOL_ID>
molbank-2023-M1609-s002

>  <DOI>
10.3390/M1609

$$$$

File : molbank-2023-M1608-s003.mol

 22 24  0  0  0  0  0  0  0  0999 V2000
   -1.0718    1.5631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718    0.7381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.3255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.7381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.5631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    1.9757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5007    1.5631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5007    0.7381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.3255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7863    0.7381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7863    1.5631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718    1.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007    1.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3096   -1.5468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0144   -1.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7382   -1.5798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7572   -0.7550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0526   -0.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3286   -0.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718    0.3255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4812   -0.3591    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  1  7  1  0
  7  8  1  0
  9 10  1  0
 10  2  1  0
 11 12  1  0
 12 13  1  0
 13  5  1  0
 12 14  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
  4 21  1  0
 21 11  2  0
 21 19  1  0
 18 22  1  0
M  END
>  <MOL_ID>
molbank-2023-M1608-s003

>  <DOI>
10.3390/M1608

$$$$

File : molbank-2023-M1608-s002.mol

 23 24  0  0  0  0  0  0  0  0999 V2000
   -1.8660    1.9722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8660    0.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9359    0.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0060    0.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0060    1.9722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9359    2.5093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7959    2.5093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7260    1.9722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7260    0.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7959    0.3613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8542    0.8983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8542    1.9722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9242    2.5093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7841    2.5093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381    0.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3839    0.9253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3252   -0.6966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0102   -1.7233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7417   -2.5093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7884   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1035   -1.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3716   -0.4560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7260   -0.9904    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  1  7  1  0
  7  8  1  0
  9 10  1  0
 10  2  1  0
 11 12  1  0
 12 13  1  0
 13  5  1  0
 12 14  1  0
 11 15  1  0
 15 16  2  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 15 22  1  0
 21 23  1  0
M  END
>  <MOL_ID>
molbank-2023-M1608-s002

>  <DOI>
10.3390/M1608

$$$$

File : molbank-2023-M1607-s002.mol

 32 37  0  0  0  0  0  0  0  0  1 V2000
    8.6202  -12.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6202  -14.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0267  -11.7483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0267  -15.4280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4334  -12.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4334  -14.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2135  -11.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8068  -12.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2134  -15.4280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8067  -14.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4000  -11.7488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9931  -12.6689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3997  -15.4280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9929  -14.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2137   -9.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8072   -8.9890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4003   -9.9091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2133  -17.2678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9938   -8.9894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9940   -7.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5871   -9.9095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5877   -6.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1805   -8.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1808   -7.1501    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5544   -6.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7061   -7.1504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7058   -8.9902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2989   -9.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1123   -9.9099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2985  -11.7503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1119  -11.7497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7051  -12.6699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  1  1  0  0  0  0
  2  1  1  0  0  0  0
  9  2  1  0  0  0  0
 10  9  1  0  0  0  0
 10  8  1  0  0  0  0
 12 11  1  0  0  0  0
 13 10  2  0  0  0  0
 14 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15  7  2  0  0  0  0
  8  7  1  0  0  0  0
 16 15  1  0  0  0  0
 11  8  2  0  0  0  0
 17 16  2  0  0  0  0
 17 11  1  0  0  0  0
  9 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 24 23  1  0  0  0  0
 17 19  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 27  2  0  0  0  0
 30 28  2  0  0  0  0
 31 29  1  0  0  0  0
 32 30  1  0  0  0  0
 32 31  2  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2023-M1607-s002

>  <DOI>
10.3390/M1607

$$$$

File : molbank-2023-M1606-s002.mol

 64 80  0  0  0  0  0  0  0  0999 V2000
    2.2337   -6.8602    0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5724   -5.4952    0.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1088   -5.3892    0.5294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6934   -6.6483    0.8189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0321   -8.0134    0.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4314   -8.1193    0.3097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1570   -6.5424    1.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9593   -7.8015    1.5078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2979   -9.1665    1.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9854   -4.3626    0.7773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2936   -5.0284    1.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2101   -2.8587    0.7589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3268   -3.9359    1.4024 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7753   -4.1473    1.8146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6941   -2.9505    2.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1645   -1.5423    1.7827 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0833   -0.3455    1.9729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5318   -0.5569    2.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0614   -1.9651    2.6071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1426   -3.1618    2.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9553    4.6228   -2.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6385    3.9797   -1.8153 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3664    4.7989   -1.6622 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6069    6.2704   -1.9618 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8559    7.0342   -2.3731 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0614    6.1152   -2.4945 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2886    7.0075   -1.7845 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2193    8.5086   -2.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4683    9.2725   -2.4299 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7866    8.5353   -2.6071 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8996    4.6267   -1.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2334    5.9917   -1.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0844    3.4032   -0.9107 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6030    3.5448   -0.5972 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369    4.9098   -0.6728 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7521    6.1332   -1.0619 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7878    2.3214   -0.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6935    2.4629    0.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3597    3.8279    0.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5445    5.0514   -0.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8410    3.9695    0.3433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5072    5.3345    0.2677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6920    6.5579   -0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2106    6.4164   -0.4349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5087    1.2395    0.4945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9901    1.3811    0.8080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6562    2.7461    0.7324 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1881    1.7733   -0.4355 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4899    2.4452   -0.8436 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7575    1.6186   -0.9944 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4214   -0.5517   -0.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1538    0.2749   -0.1784 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7232    0.1202   -0.7372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1119    1.1616    0.1896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0120   -1.7514    0.1141 Mn  0  0  0  0  0  0  0  0  0  0  0  0
    0.0267   -1.1184    0.1141 Mn  0  0  0  0  0  0  0  0  0  0  0  0
    0.3432   -3.6543    0.1141 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.9477   -2.4251    0.9976 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2872   -1.8108    1.3733 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2624   -2.9440    1.6517 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5256   -4.2587    1.4482 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951   -3.9380    1.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8344   -9.2725    0.9985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5184    0.5945    0.1141 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  3 10  1  0
  7 11  1  0
 10 11  2  0
 10 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 24 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
 23 31  1  0
 31 32  1  0
 32 27  1  0
 31 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 32  2  0
 34 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 35  1  0
 39 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 40  2  0
 38 45  2  0
 45 46  1  0
 46 47  2  0
 47 41  1  0
 37 48  1  0
 48 49  2  0
 49 50  1  0
 51 52  2  0
 52 48  1  0
 50 53  2  0
 51 53  1  0
 37 54  1  0
 55 13  1  0
 55 12  1  0
 56 52  1  0
 56 54  1  0
 56 12  1  0
 56 57  1  0
 56 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 58  1  0
 16 55  1  0
 55 54  1  0
  9 63  2  0
 63  5  1  0
 55 64  1  0
M  END
>  <MOL_ID>
molbank-2023-M1606-s002

>  <DOI>
10.3390/M1606

$$$$

File : molbank-2023-M1605-s002.mol

102109  0  0  0  0  0  0  0  0999 V2000
    2.9215   10.2615    4.9414 Cu  0  0  0  0  0  0  0  0  0  0  0  0
    3.1468   11.9226    6.2273 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0853   13.1981    5.8987 C   0  0  3  0  0  3  0  0  0  0  0  0
    2.8026   13.4264    5.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4323   14.2293    6.7958 C   0  0  3  0  0  3  0  0  0  0  0  0
    3.3806   15.1244    6.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8508   13.8554    8.0500 C   0  0  3  0  0  3  0  0  0  0  0  0
    4.0817   14.5091    8.6705 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9308   12.5501    8.3933 C   0  0  3  0  0  3  0  0  0  0  0  0
    4.2334   12.3057    9.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5575   11.5784    7.4763 C   0  0  3  0  0  3  0  0  0  0  0  0
    3.6255    9.3087    6.7247 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5960   10.1452    7.7769 C   0  0  3  0  0  3  0  0  0  0  0  0
    3.5549    9.6737    9.0987 C   0  0  3  0  0  3  0  0  0  0  0  0
    3.5343   10.2679    9.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5475    8.3265    9.3134 C   0  0  3  0  0  3  0  0  0  0  0  0
    3.5003    7.9962   10.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6079    7.4595    8.2622 C   0  0  3  0  0  3  0  0  0  0  0  0
    3.6213    6.5418    8.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6510    7.9719    6.9593 C   0  0  3  0  0  3  0  0  0  0  0  0
    3.7336    7.0534    5.8387 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0553    5.8287    5.8436 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4692    5.5112    6.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4848    5.1245    4.5594 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1829    4.2752    4.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3494    5.8367    3.7622 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6776    5.5446    2.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7287    7.3207    4.4867 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2154   10.7754    3.1427 P   0  0  0  0  0  4  0  0  0  0  0  0
    3.9328    9.7278    1.6586 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7575    9.7993    0.9312 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1523   10.4820    1.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4615    8.8760   -0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6673    8.9494   -0.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3256    7.8640   -0.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1264    7.2491   -1.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4797    7.7592    0.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0663    7.0598    0.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7945    8.6837    1.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5956    8.6026    1.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0290   10.6784    3.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8861   11.0202    2.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5376   11.3661    1.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2495   10.8463    2.4201 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8185   11.0852    1.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7647   10.3215    3.5781 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6804   10.1763    3.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9361   10.0080    4.6330 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2940    9.6635    5.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5682   10.2062    4.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0121   10.0222    5.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9048   12.5179    2.6453 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6359   12.9127    2.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9795   12.2672    2.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3295   14.2401    2.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4790   14.4778    1.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2732   15.2092    2.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0750   16.1035    2.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5027   14.8482    2.6755 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1349   15.5068    2.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8330   13.5183    2.8756 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6875   13.2954    3.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7323    9.6772    4.6630 P   0  0  0  0  0  4  0  0  0  0  0  0
    0.3428    8.0780    3.8709 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3175    7.4466    3.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1671    7.8216    3.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0545    6.2688    2.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7213    5.8592    1.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1934    5.7052    2.5316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3758    4.9112    2.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1674    6.3136    3.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0118    5.9266    3.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9173    7.4974    3.9410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5912    7.9034    4.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1531   10.8858    3.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6204   10.5853    2.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5324    9.7221    2.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2186   11.5720    1.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5163   11.3676    0.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3758   12.8434    2.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7901   13.4947    1.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9183   13.1530    3.3141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0251   14.0136    3.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2969   12.1838    4.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0289   12.4064    4.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2635    9.6290    6.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5090   10.2275    6.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8878   10.6889    5.6427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1895   10.1442    7.5552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0235   10.5472    7.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6445    9.4706    8.6134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0997    9.4267    9.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4197    8.8599    8.4772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0516    8.3922    9.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2646    8.9374    7.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0917    8.5197    7.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6749    5.0471   11.2609 B   0  0  0  0  0  0  0  0  0  0  0  0
    2.0569    3.8649   11.3314 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0058    5.5057   12.4773 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7587    5.0149   10.4415 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7686    5.9352   10.6815 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6792    5.5137    2.9978 H   0  0  0  0  0 15  0  0  0  0  0  0
  1  2  1  0
  1 12  1  0
  1 29  1  0
  1 63  1  0
  2  3  1  0
  2 11  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 13  1  0
 12 13  1  0
 12 20  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 21 28  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 26 28  1  0
 29 30  1  0
 29 41  1  0
 29 52  1  0
 30 31  2  0
 30 39  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  2  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  2  0
 39 40  1  0
 41 42  2  0
 41 50  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 44 46  2  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 48 50  2  0
 50 51  1  0
 52 53  2  0
 52 61  1  0
 53 54  1  0
 53 55  1  0
 55 56  1  0
 55 57  2  0
 57 58  1  0
 57 59  1  0
 59 60  1  0
 59 61  2  0
 61 62  1  0
 63 64  1  0
 63 75  1  0
 63 86  1  0
 64 65  2  0
 64 73  1  0
 65 66  1  0
 65 67  1  0
 67 68  1  0
 67 69  2  0
 69 70  1  0
 69 71  1  0
 71 72  1  0
 71 73  2  0
 73 74  1  0
 75 76  2  0
 75 84  1  0
 76 77  1  0
 76 78  1  0
 78 79  1  0
 78 80  2  0
 80 81  1  0
 80 82  1  0
 82 83  1  0
 82 84  2  0
 84 85  1  0
 86 87  2  0
 86 95  1  0
 87 88  1  0
 87 89  1  0
 89 90  1  0
 89 91  2  0
 91 92  1  0
 91 93  1  0
 93 94  1  0
 93 95  2  0
 95 96  1  0
 97 98  1  0
 97 99  1  0
 97100  1  0
 97101  1  0
M  END
>  <MOL_ID>
molbank-2023-M1605-s002

>  <DOI>
10.3390/M1605

$$$$

File : molbank-2023-M1604-s002.mol

 24 27  0  0  0  0  0  0  0  0999 V2000
   -0.5790   -0.7533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2010   -0.7533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1889   -0.0778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2825   -1.5290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0455   -1.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4355   -1.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9135   -0.4360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0757    0.3269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2155   -1.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6055   -1.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2155   -2.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4355   -2.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2971   -2.0510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2545   -1.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9300   -0.7533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6055   -1.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6055   -1.9233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9300   -2.3133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2545   -1.9233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9300    0.0266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2545    0.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2545    1.1967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5790    1.5867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5790    2.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  1  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  2  1  0
  7  8  2  0
  9  6  1  0
 10  9  2  0
 11 10  1  0
 12 11  2  0
  5 12  1  0
  4 13  2  0
  1 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 15 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
M  END
>  <MOL_ID>
molbank-2023-M1604-s002

>  <DOI>
10.3390/M1604

$$$$

File : molbank-2023-M1604-s002-mod.mol

 24 27  0  0  0  0  0  0  0  0999 V2000
    3.7209   -0.6981   -0.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6542   -0.4416   -1.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9926    0.1319    0.1555 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4706   -1.5524   -1.8259 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5263   -1.3045   -3.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8095   -0.1332   -3.5912 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2444    0.4509   -2.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5757    1.4591   -2.2828 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7310    0.2909   -4.9198 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3529   -0.4356   -5.9169 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0571   -1.5867   -5.6099 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1476   -2.0237   -4.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847   -2.4764   -1.2327 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4032    0.0331   -0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2136   -0.6802   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0167    1.3770    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1707    2.0858    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3791    1.4145   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2347   -2.0390   -0.0202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0283   -2.7075   -0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6250   -2.6156   -1.3065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0343   -3.4777   -2.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7484   -3.2964   -3.6220 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  1  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  2  1  0
  7  8  2  0
  9  6  1  0
 10  9  2  0
 11 10  1  0
 12 11  2  0
  5 12  1  0
  4 13  2  0
  1 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 15 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
M  END
>  <MOL_ID>
molbank-2023-M1604-s002-mod

>  <DOI>
10.3390/M1604

$$$$

File : molbank-2023-M1603-s002.mol

 28 30  0  0  0  0  0  0  0  0999 V2000
   -2.1434   -0.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.6660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.0785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.6660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.4285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.6340    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.2215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.6340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4760    2.1189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309    2.9035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559    2.9035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8109    2.1189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.4285    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.9035    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.3965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.6340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  1  1
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 15 16  1  0
  9 17  1  1
  7 18  1  6
  8 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 19  1  0
  1 24  1  0
  3 25  1  0
 14 26  1  0
 26 27  1  0
 26 28  2  0
M  END
>  <MOL_ID>
molbank-2023-M1603-s002

>  <DOI>
10.3390/M1603

$$$$

File : molbank-2023-M1603-s002-mod.mol

 28 30  0  0  0  0  0  0  0  0999 V2000
   -0.6316   -1.7998    2.8453 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1150   -1.8508    4.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2365   -0.7227    4.8027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3849    0.4565    4.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1263    0.5076    3.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2479   -0.6177    2.4698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0566   -0.5604    1.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1586   -0.8980    0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2018   -1.5720    1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0104   -1.5147    0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6064   -0.3938   -0.3564 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3175   -0.3284   -1.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4680   -1.3649   -2.2602 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9003   -2.5354   -1.9683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1345   -2.6411   -0.8013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5360   -3.8052   -0.4667 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0997   -1.2345    2.4697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5925    0.7540    1.0349 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2969   -0.3650   -0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0219    0.7241   -0.0134 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2291    1.7949   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0170    1.4002    0.0097 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7548   -2.9012    2.0727 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9615   -0.7722    5.9416 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0713   -3.6979   -2.8631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6071   -4.6416   -2.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7305   -3.5932   -3.8703 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 15 16  1  0
  9 17  1  0
  7 18  1  0
  8 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 19  1  0
  1 24  1  0
  3 25  1  0
 14 26  1  0
 26 27  1  0
 26 28  2  0
M  END
>  <MOL_ID>
molbank-2023-M1603-s002-mod

>  <DOI>
10.3390/M1603

$$$$

File : molbank-2023-M1602-s003.mol

 53 55  0  0  0  0  0  0  0  0999 V2000
   -3.6955   -2.1364   -2.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8081   -3.1816   -2.5921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4332   -3.0322   -2.3892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9797   -1.8271   -1.8916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8574   -0.7933   -1.5846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2193   -0.9282   -1.7644 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3539   -1.4772   -1.5861 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2320   -0.0493   -1.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1728    0.3212   -1.0520 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0099    0.2412   -0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0678    1.1495   -0.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7927    1.4201    1.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4596    0.7824    2.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4016   -0.1259    2.3355 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6768   -0.3965    1.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1638    1.0452    3.4285 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3914    1.7691   -1.2152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1641   -2.3189   -2.5072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3406   -4.4667   -3.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3885   -2.2068   -1.5880 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3027   -3.3756   -1.8812 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5768   -1.6835   -1.2653 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9167   -2.0667   -0.9673 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5686   -2.6719   -1.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6480    1.3700   -0.5257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8442    1.5093   -0.4305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8254    2.3242   -0.0751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6266    4.4630    0.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5713    3.3828    0.4621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7341   -3.8498   -2.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9087   -0.1101   -1.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6303    0.5426   -2.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6271    2.1364    1.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1389   -0.6287    3.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1576   -1.1128    1.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7875    0.5119    4.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1453    2.3576   -1.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7041   -1.3933   -2.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3508   -2.5229   -3.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5292   -3.1758   -1.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4479   -4.4012   -3.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8961   -4.6505   -4.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0739   -5.3034   -2.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7041   -2.8513   -1.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1609   -1.2453   -1.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8704   -1.6614    0.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3245   -3.4932   -0.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150   -3.0772   -2.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2187    5.3034    1.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0325    4.0365    1.7610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0034    4.8384    0.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2304    3.8093   -0.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1945    3.0074    1.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  6  1  2  0
  1 18  1  0
  2  3  2  0
  2 19  1  0
  3  4  1  0
  3 30  1  0
  5  4  2  0
  7  4  1  0
  5  6  1  0
  9  5  1  0
  6 31  1  0
  7  8  1  0
  7 20  1  0
  8  9  1  0
  8 10  1  0
  8 32  1  0
  9 25  1  0
 10 11  1  0
 10 15  2  0
 11 12  2  0
 11 17  1  0
 12 13  1  0
 12 33  1  0
 13 14  2  0
 13 16  1  0
 14 15  1  0
 14 34  1  0
 15 35  1  0
 16 36  1  0
 17 37  1  0
 18 38  1  0
 18 39  1  0
 18 40  1  0
 19 41  1  0
 19 42  1  0
 19 43  1  0
 20 21  2  0
 20 22  1  0
 22 24  1  0
 23 24  1  0
 23 44  1  0
 23 45  1  0
 23 46  1  0
 24 47  1  0
 24 48  1  0
 25 26  2  0
 25 27  1  0
 27 29  1  0
 28 29  1  0
 28 49  1  0
 28 50  1  0
 28 51  1  0
 29 52  1  0
 29 53  1  0
M  END
>  <MOL_ID>
molbank-2023-M1602-s003

>  <DOI>
10.3390/M1602

$$$$

File : molbank-2023-M1602-s003-mod.mol

 53 55  0  0  0  0  0  0  0  0999 V2000
   -1.3510    1.6750    1.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7062    1.8589    1.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1726    2.2570    2.5410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2811    2.4843    3.5831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9173    2.3044    3.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4577    1.8988    2.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5105    2.8918    4.9058 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2046    2.9725    5.5711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2156    2.5890    4.5566 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9480    4.3802    6.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3851    5.4571    5.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1530    6.7516    5.7230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4751    6.9674    6.9132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0355    5.8876    7.6655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2728    4.5978    7.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2411    8.2354    7.3423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0446    5.2424    4.1165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8475    1.2354   -0.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6765    1.6189    0.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7084    3.1591    5.4626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7839    3.4136    6.6485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8214    3.1442    4.7050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2204    3.3776    4.3574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0766    3.4415    5.3716 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1195    2.5225    4.7280 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6160    2.8813    5.7775 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9033    2.0585    3.7363 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0532    1.4639    2.7590 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3322    2.0151    3.9908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2321    2.3953    2.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6004    1.7581    1.9631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1678    2.2809    6.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4959    7.5908    5.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4922    6.0551    8.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0704    3.7586    7.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5936    8.6092    7.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0079    5.2554    4.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8116    0.1466   -0.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1522    1.6378   -0.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5189    1.6038   -1.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0006    0.5783    0.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5419    2.2706    0.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1890    1.8342   -0.7750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0466    4.1082    3.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2667    2.3783    3.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1626    3.6008    4.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2504    2.7110    6.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0303    4.4408    5.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1258    1.4313    2.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6913    0.4580    2.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8560    2.1097    1.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6940    3.0209    4.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5293    1.3692    4.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  6  1  2  0
  1 18  1  0
  2  3  2  0
  2 19  1  0
  3  4  1  0
  3 30  1  0
  5  4  2  0
  7  4  1  0
  5  6  1  0
  9  5  1  0
  6 31  1  0
  7  8  1  0
  7 20  1  0
  8  9  1  0
  8 10  1  0
  8 32  1  0
  9 25  1  0
 10 11  1  0
 10 15  2  0
 11 12  2  0
 11 17  1  0
 12 13  1  0
 12 33  1  0
 13 14  2  0
 13 16  1  0
 14 15  1  0
 14 34  1  0
 15 35  1  0
 16 36  1  0
 17 37  1  0
 18 38  1  0
 18 39  1  0
 18 40  1  0
 19 41  1  0
 19 42  1  0
 19 43  1  0
 20 21  2  0
 20 22  1  0
 22 24  1  0
 23 24  1  0
 23 44  1  0
 23 45  1  0
 23 46  1  0
 24 47  1  0
 24 48  1  0
 25 26  2  0
 25 27  1  0
 27 29  1  0
 28 29  1  0
 28 49  1  0
 28 50  1  0
 28 51  1  0
 29 52  1  0
 29 53  1  0
M  END
>  <MOL_ID>
molbank-2023-M1602-s003-mod

>  <DOI>
10.3390/M1602

$$$$

File : molbank-2023-M1602-s002.mol

 47 49  0  0  0  0  0  0  0  0999 V2000
   -4.1602   -2.7251   -2.8569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2728   -3.7703   -3.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8979   -3.6209   -2.9644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4444   -2.4158   -2.4668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3221   -1.3820   -2.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6840   -1.5169   -2.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1108   -2.0659   -2.1613 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2327   -0.6380   -1.8408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6375   -0.2675   -1.6272 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5452   -0.3476   -0.5952 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6031    0.5608   -0.6296 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3280    0.8313    0.5310 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9949    0.1936    1.7259 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369   -0.7147    1.7604 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2120   -0.9853    0.5997 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6990    0.4565    2.8533 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9267    1.1803   -1.7904 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9238   -2.7956   -2.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8380   -3.9643   -2.4564 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1121   -2.2723   -1.8405 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4520   -2.6555   -1.5424 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1039   -3.2606   -1.9113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1127    0.7813   -1.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3089    0.9206   -1.0056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2901    1.7354   -0.6502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0913    3.8743    0.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0360    2.7940   -0.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2394   -2.8593   -3.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6641   -4.7147   -3.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1988   -4.4385   -3.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3734   -0.6989   -2.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1656   -0.0462   -2.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1624    1.5476    0.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6741   -1.2175    2.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6223   -1.7016    0.6268 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3228   -0.0768    3.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6806    1.7688   -1.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2394   -3.4401   -1.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6961   -1.8341   -2.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4057   -2.2501   -0.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8598   -4.0820   -1.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1503   -3.6660   -2.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6835    4.7147    0.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4322    3.4477    1.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4681    4.2497   -0.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6951    3.2205   -0.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6592    2.4186    0.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  6  1  2  0
  1 28  1  0
  2  3  2  0
  2 29  1  0
  3  4  1  0
  3 30  1  0
  5  4  2  0
  7  4  1  0
  5  6  1  0
  9  5  1  0
  6 31  1  0
  7  8  1  0
  7 18  1  0
  8  9  1  0
  8 10  1  0
  8 32  1  0
  9 23  1  0
 10 11  1  0
 10 15  2  0
 11 12  2  0
 11 17  1  0
 12 13  1  0
 12 33  1  0
 13 14  2  0
 13 16  1  0
 14 15  1  0
 14 34  1  0
 15 35  1  0
 16 36  1  0
 17 37  1  0
 18 19  2  0
 18 20  1  0
 20 22  1  0
 21 22  1  0
 21 38  1  0
 21 39  1  0
 21 40  1  0
 22 41  1  0
 22 42  1  0
 23 24  2  0
 23 25  1  0
 25 27  1  0
 26 27  1  0
 26 43  1  0
 26 44  1  0
 26 45  1  0
 27 46  1  0
 27 47  1  0
M  END
>  <MOL_ID>
molbank-2023-M1602-s002

>  <DOI>
10.3390/M1602

$$$$

File : molbank-2023-M1602-s002-mod.mol

 47 49  0  0  0  0  0  0  0  0999 V2000
   -1.6646    5.9161    0.3780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3763    5.4261    0.4904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1442    4.0660    0.4318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2051    3.1833    0.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005    3.6765    0.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7243    5.0472    0.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2196    1.7836    0.1717 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6169    1.3718   -0.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4004    2.6130   -0.0185 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7795    0.6415   -1.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0457    1.0358   -2.4266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1922    0.3605   -3.6283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0796   -0.7008   -3.7208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8147   -1.0878   -2.6095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6630   -0.4164   -1.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2295   -1.3612   -4.8990 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1806    2.0797   -2.3342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1491    0.9676    0.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3034   -0.2377    0.2472 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0916    1.4879    0.2963 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5179    1.3204    0.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1976    0.5494    0.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7370    2.7124   -0.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4203    1.7083   -0.1984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3153    3.9245   -0.2584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2306    5.4082   -0.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7591    3.9558   -0.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8423    6.9804    0.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4500    6.1086    0.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8632    3.6870    0.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7290    5.4335    0.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9310    0.7354    0.8189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6191    0.6632   -4.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5058   -1.9147   -2.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2364   -0.7189   -0.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9168   -0.9935   -5.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3005    1.8343   -2.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3482    0.6159    0.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6175    1.9366   -0.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5287    1.9579    1.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0980   -0.0668    1.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1868   -0.0881   -0.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3145    5.4317   -0.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9481    5.9421    0.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7652    5.8855   -1.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0416    3.4218   -1.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2246    3.4784    0.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  6  1  2  0
  1 28  1  0
  2  3  2  0
  2 29  1  0
  3  4  1  0
  3 30  1  0
  5  4  2  0
  7  4  1  0
  5  6  1  0
  9  5  1  0
  6 31  1  0
  7  8  1  0
  7 18  1  0
  8  9  1  0
  8 10  1  0
  8 32  1  0
  9 23  1  0
 10 11  1  0
 10 15  2  0
 11 12  2  0
 11 17  1  0
 12 13  1  0
 12 33  1  0
 13 14  2  0
 13 16  1  0
 14 15  1  0
 14 34  1  0
 15 35  1  0
 16 36  1  0
 17 37  1  0
 18 19  2  0
 18 20  1  0
 20 22  1  0
 21 22  1  0
 21 38  1  0
 21 39  1  0
 21 40  1  0
 22 41  1  0
 22 42  1  0
 23 24  2  0
 23 25  1  0
 25 27  1  0
 26 27  1  0
 26 43  1  0
 26 44  1  0
 26 45  1  0
 27 46  1  0
 27 47  1  0
M  END
>  <MOL_ID>
molbank-2023-M1602-s002-mod

>  <DOI>
10.3390/M1602

$$$$

File : molbank-2023-M1601-s002.mol

 42 47  0  0  0  0  0  0  0  0999 V2000
    6.2954   -4.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2954   -3.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9054   -4.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5154   -3.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5154   -2.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9435   -2.2335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3914   -2.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9709   -4.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7243   -4.4801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9260   -3.7267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6794   -3.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2310   -4.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0293   -4.8296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2759   -5.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8399   -4.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0865   -4.8841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6965   -5.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4765   -5.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2299   -5.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6199   -4.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9054   -4.9677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5809   -5.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7035   -5.7211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0935   -6.3966    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9709   -6.0332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8430   -7.1353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1068   -8.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3419   -8.6126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8274   -8.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0780   -7.2876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7984   -6.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5633   -6.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8133   -5.9626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3574   -7.7216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6370   -8.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1223   -7.5689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3723   -6.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0399   -6.6806    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
    9.7154   -7.0706    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.3644   -7.0706    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.0396   -5.9006    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.3643   -6.2907    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
 19 21  1  0
 21 22  1  0
 20  1  1  0
  1  8  1  0
 21  3  1  0
  1  2  1  0
  2  7  1  0
  3  4  1  0
  5  6  1  0
  2  3  2  0
  4  5  2  0
  6  7  2  0
  8 22  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14  9  2  0
 20 15  1  0
 16 17  1  0
 19 18  1  0
 15 16  2  0
 17 18  2  0
 19 20  2  0
 21 23  1  0
 22 25  1  0
 23 24  1  0
 25 24  2  0
 24 26  1  0
 26 34  1  0
 34 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 26  2  0
 30 32  1  0
 32 31  1  0
 32 33  1  0
 34 36  1  0
 36 35  1  0
 36 37  1  0
 38 39  1  0
 38 40  1  0
 38 41  1  0
 38 42  1  0
M  CHG  2  24   1  38  -1
M  END
>  <MOL_ID>
molbank-2023-M1601-s002

>  <DOI>
10.3390/M1601

$$$$

File : molbank-2023-M1601-s002-mod.mol

 42 47  0  0  0  0  0  0  0  0999 V2000
   -1.3697   -0.6702    0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0170    1.3991    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1459    2.1097    0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3543    1.4257   -0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3748    0.0432   -0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1888   -0.6782   -0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0660   -0.0912    1.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6488   -0.9087    2.3382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0279   -0.8845    2.5712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5664   -1.6539    3.5806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7464   -2.4492    4.3621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3809   -2.4791    4.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8275   -1.7188    3.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7347   -0.7265   -2.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3847   -0.0275   -3.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4061    1.3550   -3.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7786    2.0614   -2.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1422    1.3727   -1.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1186   -0.0302   -1.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4125    1.9558    0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0658    1.2700    1.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5822    3.4155    0.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2835    3.4811    1.6100 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5218    2.2840    2.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6365    4.6412    2.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1176    6.4205    3.7688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3515    6.9935    3.5153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2302    6.3968    2.6282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8790    5.2284    1.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1372    4.2346    1.7370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8346    4.5838    1.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1308    5.5545   -0.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7545    5.2495    3.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6962    5.6122    3.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4100    4.6275    3.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2997    4.2924    4.9027 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0374   13.3634   11.0126 B   0  0  0  0  0  0  0  0  0  0  0  0
    8.0560   11.9935   11.0051 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.3227   13.8376   11.0029 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3748   13.8172    9.9027 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3962   13.8052   12.1398 F   0  0  0  0  0  0  0  0  0  0  0  0
 19 21  1  0
 21 22  1  0
 20  1  1  0
  1  8  1  0
 21  3  1  0
  1  2  1  0
  2  7  1  0
  3  4  1  0
  5  6  1  0
  2  3  2  0
  4  5  2  0
  6  7  2  0
  8 22  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14  9  2  0
 20 15  1  0
 16 17  1  0
 19 18  1  0
 15 16  2  0
 17 18  2  0
 19 20  2  0
 21 23  1  0
 22 25  1  0
 23 24  1  0
 25 24  2  0
 24 26  1  0
 26 34  1  0
 34 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 26  2  0
 30 32  1  0
 32 31  1  0
 32 33  1  0
 34 36  1  0
 36 35  1  0
 36 37  1  0
 38 39  1  0
 38 40  1  0
 38 41  1  0
 38 42  1  0
M  CHG  2  24   1  38  -1
M  END
>  <MOL_ID>
molbank-2023-M1601-s002-mod

>  <DOI>
10.3390/M1601

$$$$

File : molbank-2023-M1600-s002.mol

 25 28  0  0  0  0  0  0  0  0999 V2000
    0.0681    0.5080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7121    0.5080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9532   -0.2337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3219   -0.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3219   -1.4729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9976   -1.8631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6733   -1.4729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3490   -1.8631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3490   -2.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6733   -3.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9976   -2.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3092   -0.2337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0516   -0.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2141   -1.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9559   -1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -0.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3737   -0.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6313    0.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1705    1.1393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8530    1.8518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3114    2.4831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0873    2.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4048    1.6892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9464    1.0574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5457    3.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
 12  4  1  0
 12  1  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  2 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 25  1  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  1  25
M  SBL   1  1  25
M  SMT   1 ^Me
M  END
>  <MOL_ID>
molbank-2023-M1600-s002

>  <DOI>
10.3390/M1600

$$$$

File : molbank-2023-M1600-s002-mod.mol

 25 28  0  0  0  0  0  0  0  0999 V2000
    2.4754    5.2362    0.0569 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4225    3.9419    0.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6306    3.3567    0.0306 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6198    4.2857    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9361    4.0732   -0.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4646    2.6985    0.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5905    1.6096    0.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0912    0.3277    0.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4561    0.1195    0.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3279    1.1939    0.2513 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8412    2.4809    0.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8968    5.6193    0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2031    6.4081   -1.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0761    7.4784   -1.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3574    8.2017   -2.3136 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7657    7.8546   -3.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8923    6.7845   -3.5698 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6154    6.0578   -2.4270 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1532    3.1816    0.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1721    1.7868    0.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0148    1.0837    0.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2218    1.7592    0.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2470    3.1424    0.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0670    3.8569    0.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5145    0.9850    0.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
 12  4  1  0
 12  1  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  2 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 25  1  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  1  25
M  SBL   1  1  25
M  SMT   1 ^Me
M  END
>  <MOL_ID>
molbank-2023-M1600-s002-mod

>  <DOI>
10.3390/M1600

$$$$

File : molbank-2023-M1599-s002.mol

 28 26  0  0  0  0  0  0  0  0999 V2000
   -1.5033    0.2451    0.0000 Cu  0  3  0  0  0  0  0  0  0  0  0  0
   -2.3550    1.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6025    1.1453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8520   -0.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1448   -0.8663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0192    1.7287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4394   -1.5976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5574   -1.5807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9388    1.6806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5642    2.3120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0269   -2.3120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9699   -2.2950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5221    2.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3190    2.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7949   -2.2950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3611    2.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7981   -2.3120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1579    1.8850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6231   -2.3120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6199   -2.2950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1159    1.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4015   -0.4344    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.4015    0.3907    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6872   -0.0218    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1159   -0.0218    0.0000 F   0  5  0  0  0  0  0  0  0  0  0  0
    3.6872   -0.8469    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1159   -0.8469    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4015   -1.2594    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  1  5  1  1
  3  6  3  0
  4  7  3  0
  5  8  3  0
  2  9  3  0
  6 10  1  0
  7 11  1  0
  8 12  1  0
  9 13  1  0
 13 14  1  0
 12 15  1  0
 10 16  1  0
 11 17  1  0
 16 18  3  0
 17 19  3  0
 15 20  3  0
 14 21  3  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 22 26  1  0
 22 27  1  0
 22 28  1  0
M  CHG  2   1   1  25  -1
M  END
>  <MOL_ID>
molbank-2023-M1599-s002

>  <DOI>
10.3390/M1599

$$$$

File : molbank-2023-M1599-s002-mod.mol

 28 26  0  0  0  0  0  0  0  0999 V2000
   -2.4669    2.3396    0.0265 Cu  0  3  0  0  0  0  0  0  0  0  0  0
   -2.1874    3.9657    0.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0269    1.5341    0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3330    1.9366   -1.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3202    1.9219    1.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0111    0.9658    0.0074 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9440    1.6522   -2.2679 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9222    1.6273    2.3272 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9903    5.1129    0.0393 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2475    1.7155   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3896    0.7068   -3.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3586    0.6714    3.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6158    5.6199    0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6358    7.0918    0.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3069    0.4684    4.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3792    0.7743   -0.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3483    0.5159   -4.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2818    0.0236   -0.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1130    0.3636   -5.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0632    0.3065    5.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6517    8.2656    0.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9515   14.9355   11.9442 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.9742   13.2656   11.9350 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.6213   14.9582   11.9284 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.9356   14.9444   10.2743 F   0  5  0  0  0  0  0  0  0  0  0  0
    9.9675   14.9265   13.6141 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2818   14.9127   11.9600 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.9289   16.6053   11.9534 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  3  6  3  0
  4  7  3  0
  5  8  3  0
  2  9  3  0
  6 10  1  0
  7 11  1  0
  8 12  1  0
  9 13  1  0
 13 14  1  0
 12 15  1  0
 10 16  1  0
 11 17  1  0
 16 18  3  0
 17 19  3  0
 15 20  3  0
 14 21  3  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 22 26  1  0
 22 27  1  0
 22 28  1  0
M  CHG  2   1   1  25  -1
M  END
>  <MOL_ID>
molbank-2023-M1599-s002-mod

>  <DOI>
10.3390/M1599

$$$$

File : molbank-2023-M1598-s002.mol

 17 19  0  0  0  0  0  0  0  0999 V2000
    0.7896   -1.1476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7896   -1.9276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4651   -2.3176    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1406   -1.9276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1406   -1.1476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4651   -0.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1141   -0.7576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0325    0.0181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7303    0.1803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1204   -0.4952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5984   -1.0748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0476    0.8928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5891    1.5239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9064    2.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6821    2.3180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1406    1.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8234    0.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  1  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  7  1  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
M  END
>  <MOL_ID>
molbank-2023-M1598-s002

>  <DOI>
10.3390/M1598

$$$$

File : molbank-2023-M1598-s002-mod.mol

 17 19  0  0  0  0  0  0  0  0999 V2000
   -1.5735    8.4524    0.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9537    8.3052    0.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7424    9.3611    0.0874 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2603   10.5885    0.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8964   10.8158    0.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0306    9.7348    0.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7381    7.3263    0.0488 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1383    6.1013    0.0454 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0702    5.3281    0.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9941    6.1435    0.0323 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5489    7.3541    0.0374 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0501    3.8439    0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1643    3.1613    0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1772    1.7812    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0126    1.0758    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2211    1.7485    0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2455    3.1285    0.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  1  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  7  1  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
M  END
>  <MOL_ID>
molbank-2023-M1598-s002-mod

>  <DOI>
10.3390/M1598

$$$$

File : molbank-2023-M1597-s002.mol

 44 49  0  0  0  0  0  0  0  0999 V2000
   26.0361   -8.3997    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   21.5071   -7.8228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5071   -8.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1129   -8.8720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7187   -8.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7187   -7.8228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1129   -7.4731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3244   -7.4731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9302   -7.8228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9302   -8.5223    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.3244   -8.8720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5360   -8.8720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1417   -8.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1417   -7.8228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5360   -7.4731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5360   -6.7736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1417   -6.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7475   -6.7736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7475   -7.4731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2673   -6.3056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.9828   -5.6666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2871   -5.7397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1129   -9.5691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7187   -9.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7187  -10.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3223  -10.9644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.9260  -10.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6016  -10.7969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7827  -11.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4583  -11.6536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9529  -11.1590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7719  -10.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0962  -10.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6285  -11.3400    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.3223  -11.6614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7166  -12.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7166  -12.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3223  -13.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9281  -12.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9281  -12.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3223  -13.7599    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   22.1150  -10.9644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9035   -8.8708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9035   -9.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  8  6  1  0
  9  8  2  0
 10  9  1  0
 11 10  2  0
  5 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15  9  1  0
 16 15  1  0
 17 16  2  0
 18 17  1  0
 19 18  2  0
 14 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 17  1  0
  4 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 28  1  0
 31 34  1  0
 26 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 35  1  0
 38 41  1  0
 25 42  2  0
  3 43  1  0
 43 44  1  0
M  CHG  2   1  -1  10   1
M  END
>  <MOL_ID>
molbank-2023-M1597-s002

>  <DOI>
10.3390/M1597

$$$$

File : molbank-2023-M1597-s002-mod.mol

 44 49  0  0  0  0  0  0  0  0999 V2000
    0.0021   -0.0041    0.0020 Br  0  0  0  0  0  0  0  0  0  0  0  0
   12.4592   11.7956   11.4656 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7557   11.8998   12.6659 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6460   11.1115   12.9066 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2209   10.2014   11.9221 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9341   10.1216   10.6956 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0627   10.9276   10.4925 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4666    9.2284    9.7184 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3461    8.4646    9.9905 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7326    8.5203   11.1785 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1166    9.3610   12.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6184    7.6164   11.4848 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7193    7.4202   10.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5538    7.0105    9.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8328    7.5439    8.9427 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6394    7.2300    7.8428 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1141    6.3573    6.9033 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8279    5.8121    7.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0303    6.1318    8.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5763    4.9959    6.0052 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5529    5.3444    5.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6570    5.8822    5.7592 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9695   11.2187   14.0802 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3894   10.3705   15.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5303   10.6278   16.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8097   10.0142   17.5291 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9101   10.1738   18.6743 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8630    9.0905   18.6454 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0942    7.8890   19.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1345    6.8950   19.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9412    7.1025   18.5927 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7109    8.3061   17.9480 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6696    9.3009   17.9800 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0021    6.1316   18.5675 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9591    9.2245   17.6468 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9987    9.6284   18.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1317    8.8469   18.5890 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2315    7.6627   17.8805 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1972    7.2579   17.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0597    8.0329   16.9410 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7840    6.5951   18.0406 Br  0  0  0  0  0  0  0  0  0  0  0  0
    8.5875   11.3871   16.2866 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1700   12.7840   13.6129 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3229   13.5706   13.3060 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  8  6  1  0
  9  8  2  0
 10  9  1  0
 11 10  2  0
  5 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15  9  1  0
 16 15  1  0
 17 16  2  0
 18 17  1  0
 19 18  2  0
 14 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 17  1  0
  4 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 28  1  0
 31 34  1  0
 26 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 35  1  0
 38 41  1  0
 25 42  2  0
  3 43  1  0
 43 44  1  0
M  CHG  2   1  -1  10   1
M  END
>  <MOL_ID>
molbank-2023-M1597-s002-mod

>  <DOI>
10.3390/M1597

$$$$

File : molbank-2023-M1596-s002.mol

 14 15  0  0  0  0  0  0  0  0999 V2000
   -0.2425   -0.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0675   -0.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3224   -1.1183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6550   -1.6033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0125   -1.1183    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.2425    0.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5524    0.3337    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0675    0.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3224    1.1183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6550    1.6033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0125    1.1183    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.5524   -0.3337    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7971   -1.3733    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.7971    1.3733    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  1  2  0
  1  6  1  0
  2  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11  6  2  0
  8 12  1  0
  5 13  1  0
 11 14  1  0
M  CHG  4   5   1  11   1  13  -1  14  -1
M  END
>  <MOL_ID>
molbank-2023-M1596-s002

>  <DOI>
10.3390/M1596

$$$$

File : molbank-2023-M1596-s002-mod.mol

 14 15  0  0  0  0  0  0  0  0999 V2000
    1.0344    2.2092    0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5923    3.5526    0.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7092    3.5788    0.0267 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1704    2.2380    0.0190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0171    1.4118    0.0098 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4449    1.7698   -0.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3952    4.6391    0.0122 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2418    1.5257    1.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4307    1.1505    0.7568 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4572    1.1448   -0.6609 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1671    1.5470   -1.0929 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.8320    1.6576    2.4122 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.7352    1.6842   -2.4344 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  1  2  0
  1  6  1  0
  2  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11  6  2  0
  8 12  1  0
  5 13  1  0
 11 14  1  0
M  CHG  4   5   1  11   1  13  -1  14  -1
M  END
>  <MOL_ID>
molbank-2023-M1596-s002-mod

>  <DOI>
10.3390/M1596

$$$$

File : molbank-2023-M1595-s002.mol

 39 45  0  0  0  0  0  0  0  0999 V2000
    7.1340   -2.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8563   -3.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3723   -3.0112    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3508   -2.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8214   -2.3243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9321   -2.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5168   -2.4926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5038   -3.0003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0166   -3.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7287   -2.7265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0381   -2.3236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8004   -3.5972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2924   -3.5972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0384   -4.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2924   -4.4770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8004   -4.4770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0544   -4.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0384   -4.9169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5303   -4.9169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2763   -4.4770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5303   -4.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9363   -3.2652    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
    6.1854   -3.7048    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6830   -3.7048    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0320   -3.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7780   -4.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1178   -4.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5820   -4.2304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5287   -3.7252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9345   -1.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9345   -1.7179    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9345   -1.7179    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9345   -1.7179    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0123   -4.9342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0123   -4.9342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0123   -4.9342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0123   -4.9342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0123   -4.9342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0123   -4.9342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  1  2  0
  4  6  2  0
  6 30  1  0
  6  7  1  0
  8  7  1  0
  9  8  1  0
 10  9  2  0
 11 10  1  0
  7 11  2  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 18 15  1  0
 19 18  2  0
 20 19  1  0
 21 20  2  0
 14 21  1  0
  8 22  1  0
 22 23  1  0
 22 24  1  0
  3 22  9  0
  2 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 25  1  0
 27 34  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
 38 39  2  0
 37 38  1  0
 36 37  2  0
 35 36  1  0
 34 35  2  0
 34 39  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  30  31  32  33
M  SBL   1  1   7
M  SMT   1 ^CF3
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  6  34  35  36  37  38  39
M  SBL   2  1  36
M  SMT   2 ^Ph
M  END
>  <MOL_ID>
molbank-2023-M1595-s002

>  <DOI>
10.3390/M1595

$$$$

File : molbank-2023-M1595-s002-mod.mol

 39 45  0  0  0  0  0  0  0  0999 V2000
    7.1340   -2.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8563   -3.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3723   -3.0112    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3508   -2.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8214   -2.3243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9321   -2.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5168   -2.4926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5038   -3.0003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0166   -3.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7287   -2.7265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0381   -2.3236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8004   -3.5972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2924   -3.5972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0384   -4.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2924   -4.4770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8004   -4.4770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0544   -4.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0384   -4.9169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5303   -4.9169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2763   -4.4770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5303   -4.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9363   -3.2652    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
    6.1854   -3.7048    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6830   -3.7048    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0320   -3.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7780   -4.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1178   -4.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5820   -4.2304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5287   -3.7252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9345   -1.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9345   -1.7179    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9345   -1.7179    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9345   -1.7179    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0123   -4.9342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0123   -4.9342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0123   -4.9342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0123   -4.9342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0123   -4.9342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0123   -4.9342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  1  2  0
  4  6  2  0
  6 30  1  0
  6  7  1  0
  8  7  1  0
  9  8  1  0
 10  9  2  0
 11 10  1  0
  7 11  2  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 18 15  1  0
 19 18  2  0
 20 19  1  0
 21 20  2  0
 14 21  1  0
  8 22  1  0
 22 23  1  0
 22 24  1  0
  3 22  9  0
  2 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 25  1  0
 27 34  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
 38 39  2  0
 37 38  1  0
 36 37  2  0
 35 36  1  0
 34 35  2  0
 34 39  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  30  31  32  33
M  SBL   1  1   7
M  SMT   1 ^CF3
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  6  34  35  36  37  38  39
M  SBL   2  1  36
M  SMT   2 ^Ph
M  END
>  <MOL_ID>
molbank-2023-M1595-s002-mod

>  <DOI>
10.3390/M1595

$$$$

File : molbank-2023-M1594-s002.mol

 31 33  0  0  0  0  0  0  0  0999 V2000
    5.6689    1.2468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4489    1.2468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9073    1.8779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6899    0.5050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4318    0.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0114    0.7860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8491    1.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4287    2.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1706    1.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7532    0.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3328    1.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0748    0.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6542    1.3486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3961    1.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5587    0.3451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9793   -0.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2373    0.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6861    0.2638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1064    0.7857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2681    1.5487    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3646    0.5446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    1.0662    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5240   -0.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1039   -1.0207    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7822   -0.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6204   -1.5032    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2025   -0.2183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4608   -0.4597    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.0589    0.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4279    0.5050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3995   -1.1596    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  2  4  1  0
  4 29  1  0
 30  1  1  0
  1  2  2  0
  2  3  1  0
 30 18  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  2  0
 11 10  1  0
 10  6  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 12  2  0
 18 23  1  0
 23 25  2  0
 25 27  1  0
 27 21  2  0
 21 19  1  0
 19 18  2  0
 19 20  1  0
 21 22  1  0
 23 24  1  0
 25 26  1  0
 27 28  1  0
 29 30  2  0
M  CHG  2  30   1  31  -1
M  END
>  <MOL_ID>
molbank-2023-M1594-s002

>  <DOI>
10.3390/M1594

$$$$

File : molbank-2023-M1594-s002-mod.mol

 31 33  0  0  0  0  0  0  0  0999 V2000
   -0.7552    6.4928   -3.3216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1834    6.0201   -2.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6115    5.7352   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0760    5.8498   -1.3499 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0593    5.3550    0.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0484    3.8481    0.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1553    3.1664    0.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1726    1.7835    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0126    1.0758    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2392    3.1507    0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2277    1.7572    0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5050    1.0019    0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4934   -0.3914    0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6844   -1.0888    0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8880   -0.4072    0.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9053    0.9759    0.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7202    1.6834    0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3983    7.0494   -4.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1156    8.2361   -4.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0187    8.9522   -3.0073 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9307    8.6774   -5.1769 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6303    9.8247   -5.0379 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4978    6.3176   -5.4735 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8012    5.1692   -5.6190 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3116    6.7692   -6.4982 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4084    6.0610   -7.6446 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0267    7.9465   -6.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1368    8.5581   -7.7534 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.9986    6.2168   -2.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5866    6.6026   -3.2657 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1368   14.8247    5.0345 Br  0  0  0  0  0  0  0  0  0  0  0  0
  2  4  1  0
  4 29  1  0
 30  1  1  0
  1  2  2  0
  2  3  1  0
 30 18  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  2  0
 11 10  1  0
 10  6  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 12  2  0
 18 23  1  0
 23 25  2  0
 25 27  1  0
 27 21  2  0
 21 19  1  0
 19 18  2  0
 19 20  1  0
 21 22  1  0
 23 24  1  0
 25 26  1  0
 27 28  1  0
 29 30  2  0
M  CHG  2  30   1  31  -1
M  END
>  <MOL_ID>
molbank-2023-M1594-s002-mod

>  <DOI>
10.3390/M1594

$$$$

File : molbank-2023-M1593-s002.mol

 60 62  0  0  0  0  0  0  0  0999 V2000
   -0.3480   27.0347    0.5210 C      0
   -0.6060   25.7027    0.2640 C      0
   -0.7760   25.4087   -0.6020 H      0
   -0.6050   24.8207    1.3230 C      0
   -0.7840   23.9197    1.1790 H      0
   -0.3370   25.2807    2.6030 C      0
   -0.0520   26.6257    2.8290 C      0
    0.1429   26.9257    3.6870 H      0
   -0.0620   27.5027    1.7730 C      0
    0.1230   28.4047    1.9070 H      0
    0.5350   22.2548    2.7880 C      0
   -0.1650   21.8078    2.3070 H      0
    1.1199   21.6018    3.1810 H      0
    1.0340   22.8098    2.1850 H      0
   -0.0591   23.0958    3.8600 C      0
   -0.3441   22.8128    5.1770 C      0
   -0.2031   21.5668    5.9420 C      0
   -0.5371   21.5748    7.3999 C      0
   -1.1141   20.8338    7.5999 H      0
   -0.9821   22.3958    7.6219 H      0
    0.2699   21.4988    7.9139 H      0
   -0.4280   27.9947   -0.5860 N      0
   -0.4240   27.5027   -1.7260 O      0
   -0.5270   29.1967   -0.3790 O      0
   -0.4061   24.4067    3.7200 N      0
   -0.8801   24.9067    4.9040 N      0
   -0.8371   23.9397    5.7720 N      0
    0.1829   20.5398    5.2820 N      0
    0.2869   19.4048    6.0890 O      0
    0.4449   18.7498    5.6210 H      0
    2.0259   11.7389    7.7809 C      0
    1.4519   11.5659    6.5469 C      0
    1.1269   10.7339    6.2910 H      0
    1.3629   12.6419    5.6940 C      0
    0.9779   12.5469    4.8530 H      0
    1.8539   13.8679    6.1050 C      0
    2.4169   14.0339    7.3589 C      0
    2.7339   14.8668    7.6259 H      0
    2.5009   12.9519    8.2069 C      0
    2.8738   13.0429    9.0539 H      0
    2.6559   14.0618    3.1060 C      0
    3.1439   13.4609    3.6730 H      0
    3.2509   14.4468    2.4600 H      0
    1.9599   13.5799    2.6530 H      0
    2.0559   15.1378    3.9280 C      0
    1.7469   16.4468    3.6510 C      0
    1.8700   17.2218    2.4060 C      0
    1.6180   18.6948    2.4400 C      0
    1.2630   18.9778    1.5940 H      0
    2.4429   19.1558    2.6100 H      0
    0.9889   18.8968    3.1350 H      0
    2.1618   10.5789    8.6709 N      0
    1.7529   15.0048    5.2460 N      0
    1.2849   16.1688    5.7590 N      0
    1.2819   17.0388    4.7860 N      0
    2.2060   16.5468    1.3670 N      0
    1.8509    9.4899    8.2569 O      0
    2.5928   10.7589    9.7939 O      0
    2.2940   17.3338    0.2170 O      0
    2.6790   16.9128   -0.3730 H      0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  4  6  1
  6  7  1
  7  8  1
  1  9  1
  7  9  1
  9 10  1
 11 12  1
 11 13  1
 11 14  1
 11 15  1
 15 16  1
 16 17  1
 17 18  1
 18 19  1
 18 20  1
 18 21  1
  1 22  1
 22 23  1
 22 24  1
  6 25  1
 15 25  1
 25 26  1
 16 27  1
 26 27  1
 17 28  1
 28 29  1
 29 30  1
 31 32  1
 32 33  1
 32 34  1
 34 35  1
 34 36  1
 36 37  1
 37 38  1
 31 39  1
 37 39  1
 39 40  1
 41 42  1
 41 43  1
 41 44  1
 41 45  1
 45 46  1
 46 47  1
 47 48  1
 48 49  1
 48 50  1
 48 51  1
 31 52  1
 36 53  1
 45 53  1
 53 54  1
 46 55  1
 54 55  1
 47 56  1
 52 57  1
 52 58  1
 56 59  1
 59 60  1
M  END
>  <MOL_ID>
molbank-2023-M1593-s002

>  <DOI>
10.3390/M1593

$$$$

File : molbank-2023-M1593-s002-mod.mol

 60 62  0  0  0  0  0  0  0  0999 V2000
    3.7042    6.8189   -3.1088 C      0
    3.3258    5.4310   -3.6297 C      0
    3.8186    5.2549   -4.5858 H      0
    3.7722    4.3691   -2.6226 C      0
    4.8527    4.4254   -2.4903 H      0
    3.0805    4.6163   -1.2805 C      0
    3.4589    6.0043   -0.7597 C      0
    2.9661    6.1804    0.1965 H      0
    3.0125    7.0661   -1.7667 C      0
    3.2821    8.0549   -1.3957 H      0
    1.2909    2.7545   -3.1548 C      0
    0.9975    3.6051   -3.7699 H      0
    2.3192    2.4764   -3.3859 H      0
    0.6313    1.9117   -3.3618 H      0
    1.1852    3.1336   -1.6763 C      0
   -0.2912    3.1554   -1.2227 C      0
   -0.6335    1.8682   -0.4699 C      0
   -2.0891    1.9231   -0.0016 C      0
   -2.2258    2.7783    0.6602 H      0
   -2.7453    2.0239   -0.8660 H      0
   -2.3330    1.0060    0.5347 H      0
    3.2756    7.8384   -4.0757 N      0
    3.6218    9.1813   -3.6098 O      0
    3.8452    7.5791   -5.3981 O      0
    1.6243    4.5405   -1.4589 N      0
    0.9219    4.9251   -0.2264 N      0
   -0.4084    4.3223   -0.3221 N      0
    0.2509    1.7322    0.6951 N      0
    0.4844    0.3238    1.0146 O      0
    1.0627    0.1840    1.7769 H      0
   11.9841   16.1785   12.6411 C      0
   12.6568   14.8550   12.2714 C      0
   12.0952   14.3730   11.4712 H      0
   14.0873   15.1242   11.8000 C      0
   14.5666   14.1813   11.5367 H      0
   14.0567   16.0404   10.5750 C      0
   13.3839   17.3639   10.9447 C      0
   13.9455   17.8458   11.7450 H      0
   11.9534   17.0946   11.4161 C      0
   11.3918   16.6127   10.6158 H      0
   15.6300   16.0536    7.6704 C      0
   16.4106   15.3367    7.9248 H      0
   14.6968   15.5230    7.4817 H      0
   15.9211   16.6059    6.7769 H      0
   15.4358   17.0297    8.8325 C      0
   16.6308   17.9993    8.9217 C      0
   17.6478   17.6907    7.8211 C      0
   18.8835   18.5737    8.0064 C      0
   19.6081   18.3538    7.2223 H      0
   18.5926   19.6225    7.9486 H      0
   19.3303   18.3736    8.9803 H      0
   10.6106   15.9200   13.0937 N      0
   15.4301   16.2989   10.1225 N      0
   16.1331   17.1911   11.0555 N      0
   17.2290   17.7584   10.2568 N      0
   18.0399   16.2772    7.8990 N      0
    9.9349   17.1658   13.4564 O      0
    9.8527   15.1890   12.0780 O      0
   18.8376   16.0196    9.0980 O      0
   19.1197   15.0995    9.1926 H      0
  1  2  1
  2  3  1
  2  4  1
  4  5  1
  4  6  1
  6  7  1
  7  8  1
  1  9  1
  7  9  1
  9 10  1
 11 12  1
 11 13  1
 11 14  1
 11 15  1
 15 16  1
 16 17  1
 17 18  1
 18 19  1
 18 20  1
 18 21  1
  1 22  1
 22 23  1
 22 24  1
  6 25  1
 15 25  1
 25 26  1
 16 27  1
 26 27  1
 17 28  1
 28 29  1
 29 30  1
 31 32  1
 32 33  1
 32 34  1
 34 35  1
 34 36  1
 36 37  1
 37 38  1
 31 39  1
 37 39  1
 39 40  1
 41 42  1
 41 43  1
 41 44  1
 41 45  1
 45 46  1
 46 47  1
 47 48  1
 48 49  1
 48 50  1
 48 51  1
 31 52  1
 36 53  1
 45 53  1
 53 54  1
 46 55  1
 54 55  1
 47 56  1
 52 57  1
 52 58  1
 56 59  1
 59 60  1
M  END
>  <MOL_ID>
molbank-2023-M1593-s002-mod

>  <DOI>
10.3390/M1593

$$$$

File : molbank-2023-M1592-s003.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 72 74 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C -1.274206 -3.054054 4.788570 0
M  V30 2 C 0.193694 -3.434855 5.011270 0
M  V30 3 C 0.561294 -4.656155 4.160870 0
M  V30 4 C -0.195507 -4.699555 2.828470 0
M  V30 5 C -1.594606 -4.095254 2.991670 0
M  V30 6 C -2.210106 -4.248355 4.418770 0
M  V30 7 C 0.570108 -3.909401 1.795720 0
M  V30 8 C -1.525107 -2.577854 3.328770 0
M  V30 9 O 1.702730 -4.221204 1.514280 0
M  V30 10 N -0.018886 -2.839195 1.177733 0
M  V30 11 C 0.716794 -2.079936 0.185362 0
M  V30 12 C -0.159027 -0.951824 -0.343630 0
M  V30 13 C 0.613690 -0.154340 -1.385962 0
M  V30 14 N -0.248903 0.956735 -1.906965 0 CHG=1
M  V30 15 C 0.512144 1.742176 -2.933556 0
M  V30 16 C -1.482705 0.378709 -2.534356 0
M  V30 17 C -0.638551 1.859949 -0.774543 0
M  V30 18 C -0.348725 2.851029 -3.453516 0
M  V30 19 C -0.678492 4.052152 -2.624588 0
M  V30 20 C -2.204083 4.407771 -2.675165 0
M  V30 21 C -1.861272 5.022244 -4.072037 0
M  V30 22 C -1.735599 3.963373 -5.184100 0
M  V30 23 C -0.870163 2.825250 -4.692037 0
M  V30 24 C -0.489441 5.390865 -3.417481 0
M  V30 25 C -3.702191 -3.959408 4.517377 0
M  V30 26 C -2.227231 -5.564714 5.184560 0
M  V30 27 C -2.674341 5.404693 -1.624198 0
M  V30 28 C -3.309178 3.381758 -2.461645 0
M  V30 29 H -1.447727 -2.431726 5.694863 0
M  V30 30 H 0.351065 -3.675761 6.086430 0
M  V30 31 H 0.839259 -2.578515 4.713451 0
M  V30 32 H 0.319116 -5.576826 4.737484 0
M  V30 33 H 1.647640 -4.588990 3.928258 0
M  V30 34 H -0.294323 -5.759097 2.502322 0
M  V30 35 H -2.090436 -4.520300 2.090416 0
M  V30 36 H -2.471589 -2.013950 3.170804 0
M  V30 37 H -0.852530 -1.867841 2.797458 0
M  V30 38 H -0.967739 -2.577983 1.413508 0
M  V30 39 H 1.632274 -1.651040 0.650886 0
M  V30 40 H 1.005913 -2.750121 -0.654895 0
M  V30 41 H -1.074508 -1.380720 -0.809155 0
M  V30 42 H -0.448145 -0.281639 0.496627 0
M  V30 43 H 1.529171 0.274555 -0.920437 0
M  V30 44 H 0.902809 -0.824525 -2.226219 0
M  V30 45 H 1.427625 2.171071 -2.468030 0
M  V30 46 H 0.801263 1.071991 -3.773812 0
M  V30 47 H -2.123505 1.202369 -2.921303 0
M  V30 48 H -2.047736 -0.203551 -1.772464 0
M  V30 49 H -1.192496 -0.291256 -3.374413 0
M  V30 50 H -0.191473 1.482677 0.172323 0
M  V30 51 H -0.265415 2.888969 -0.976182 0
M  V30 52 H -1.747339 1.878379 -0.679561 0
M  V30 53 H -0.133887 3.812529 -1.683974 0
M  V30 54 H -2.510372 5.763477 -4.589735 0
M  V30 55 H -2.746033 3.576266 -5.444754 0
M  V30 56 H -1.272714 4.421966 -6.086430 0
M  V30 57 H -0.665807 1.969786 -5.352657 0
M  V30 58 H -0.492171 6.314888 -2.797044 0
M  V30 59 H 0.424505 5.628086 -4.006716 0
M  V30 60 H -4.202731 -4.778233 5.081072 0
M  V30 61 H -3.858275 -2.994270 5.049276 0
M  V30 62 H -4.135759 -3.894590 3.494349 0
M  V30 63 H -3.268235 -5.795313 5.503782 0
M  V30 64 H -1.851998 -6.380663 4.527143 0
M  V30 65 H -1.574297 -5.480195 6.081947 0
M  V30 66 H -3.595109 5.019070 -1.132009 0
M  V30 67 H -1.876166 5.542411 -0.860836 0
M  V30 68 H -2.895300 6.380663 -2.111465 0
M  V30 69 H -3.997237 3.737672 -1.662477 0
M  V30 70 H -3.878738 3.248262 -3.408507 0
M  V30 71 H -2.859379 2.410014 -2.158061 0
M  V30 72 Br 4.202731 -0.000000 2.806670 0 CHG=-1
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 2 1
M  V30 2 1 1 6
M  V30 3 1 1 8
M  V30 4 1 1 29
M  V30 5 1 3 2
M  V30 6 1 2 30
M  V30 7 1 2 31
M  V30 8 1 3 4
M  V30 9 1 3 32
M  V30 10 1 3 33
M  V30 11 1 5 4
M  V30 12 1 4 7
M  V30 13 1 4 34
M  V30 14 1 5 6
M  V30 15 1 8 5
M  V30 16 1 5 35
M  V30 17 1 6 25
M  V30 18 1 6 26
M  V30 19 2 7 9
M  V30 20 1 7 10
M  V30 21 1 8 36
M  V30 22 1 8 37
M  V30 23 1 10 11
M  V30 24 1 10 38
M  V30 25 1 11 12
M  V30 26 1 11 39
M  V30 27 1 11 40
M  V30 28 1 12 13
M  V30 29 1 12 41
M  V30 30 1 12 42
M  V30 31 1 13 14
M  V30 32 1 13 43
M  V30 33 1 13 44
M  V30 34 1 14 15
M  V30 35 1 14 16
M  V30 36 1 14 17
M  V30 37 1 15 18
M  V30 38 1 15 45
M  V30 39 1 15 46
M  V30 40 1 16 47
M  V30 41 1 16 48
M  V30 42 1 16 49
M  V30 43 1 17 50
M  V30 44 1 17 51
M  V30 45 1 17 52
M  V30 46 1 18 19
M  V30 47 2 18 23
M  V30 48 1 19 20
M  V30 49 1 24 19
M  V30 50 1 19 53
M  V30 51 1 21 20
M  V30 52 1 20 27
M  V30 53 1 20 28
M  V30 54 1 22 21
M  V30 55 1 21 24
M  V30 56 1 21 54
M  V30 57 1 23 22
M  V30 58 1 22 55
M  V30 59 1 22 56
M  V30 60 1 23 57
M  V30 61 1 24 58
M  V30 62 1 24 59
M  V30 63 1 25 60
M  V30 64 1 25 61
M  V30 65 1 25 62
M  V30 66 1 26 63
M  V30 67 1 26 64
M  V30 68 1 26 65
M  V30 69 1 27 66
M  V30 70 1 27 67
M  V30 71 1 27 68
M  V30 72 1 28 69
M  V30 73 1 28 70
M  V30 74 1 28 71
M  V30 END BOND
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2023-M1592-s003

>  <DOI>
10.3390/M1592

$$$$

File : molbank-2023-M1592-s003-mod.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 72 74 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C  -0.501156 0.777676 2.562443 0
M  V30 2 C  -1.051498 1.530855 3.786519 0
M  V30 3 C  -2.584986 1.479123 3.728976 0
M  V30 4 C  -3.034300 1.833004 2.304035 0
M  V30 5 C  -2.167836 1.031654 1.316314 0
M  V30 6 C  -0.728844 1.579234 1.266814 0
M  V30 7 C  -4.484658 1.466432 2.122006 0
M  V30 8 C  -1.551864 -0.204489 2.004045 0
M  V30 9 O  -4.805174 0.664386 1.270596 0
M  V30 10 N  -5.425584 2.029886 2.905360 0
M  V30 11 C  -6.835521 1.673530 2.728404 0
M  V30 12 C  -7.687685 2.448409 3.735518 0
M  V30 13 C  -9.160179 2.076242 3.550711 0
M  V30 14 N  -9.978368 2.820227 4.517672 0 CHG=1
M  V30 15 C  -11.392154 2.462898 4.340233 0
M  V30 16 C  -9.554697 2.479358 5.882323 0
M  V30 17 C  -9.806441 4.262410 4.297421 0
M  V30 18 C  -12.231508 3.226129 5.332207 0
M  V30 19 C  -12.447201 2.710852 6.744541 0
M  V30 20 C  -13.953598 2.781451 7.077108 0
M  V30 21 C  -13.702315 4.277996 7.329264 0
M  V30 22 C  -13.635533 5.097206 6.033042 0
M  V30 23 C  -12.809335 4.359837 5.007258 0
M  V30 24 C  -12.291288 3.846574 7.778616 0
M  V30 25 C  0.084994 1.071530 0.074840 0
M  V30 26 C  -0.634644 3.094926 1.453106 0
M  V30 27 C  -14.349227 1.999431 8.331230 0
M  V30 28 C  -14.863427 2.498793 5.879938 0
M  V30 29 H  0.503879 0.377523 2.696165 0
M  V30 30 H  -0.701156 1.052472 4.701128 0
M  V30 31 H  -0.716338 2.567756 3.761942 0
M  V30 32 H  -2.926948 0.475507 3.981797 0
M  V30 33 H  -3.002030 2.198777 4.433442 0
M  V30 34 H  -2.899981 2.900642 2.130232 0
M  V30 35 H  -2.636658 0.856095 0.348076 0
M  V30 36 H  -1.143836 -0.938131 1.308788 0
M  V30 37 H  -2.190571 -0.647925 2.767929 0
M  V30 38 H  -5.169237 2.671359 3.586315 0
M  V30 39 H  -7.149885 1.926455 1.715831 0
M  V30 40 H  -6.963091 0.603428 2.891830 0
M  V30 41 H  -7.373321 2.195484 4.748091 0
M  V30 42 H  -7.560115 3.518511 3.572092 0
M  V30 43 H  -9.474543 2.329168 2.538138 0
M  V30 44 H  -9.287749 1.006140 3.714137 0
M  V30 45 H  -11.706519 2.715824 3.327660 0
M  V30 46 H  -11.519724 1.392797 4.503659 0
M  V30 47 H  -8.505665 2.744494 6.013982 0
M  V30 48 H  -10.161792 3.031399 6.599809 0
M  V30 49 H  -9.682270 1.409257 6.045750 0
M  V30 50 H  -10.120808 4.515336 3.284849 0
M  V30 51 H  -10.413536 4.814448 5.014909 0
M  V30 52 H  -8.757409 4.527548 4.429078 0
M  V30 53 H  -11.935205 1.776567 6.974915 0
M  V30 54 H  -14.313391 4.734359 8.107994 0
M  V30 55 H  -13.178639 6.065177 6.238907 0
M  V30 56 H  -14.643616 5.247563 5.646699 0
M  V30 57 H  -12.694327 4.762135 4.011603 0
M  V30 58 H  -11.510606 4.566379 7.532613 0
M  V30 59 H  -12.243428 3.501586 8.811473 0
M  V30 60 H  0.088762 -0.018464 0.075310 0
M  V30 61 H  1.108553 1.438436 0.151043 0
M  V30 62 H  -0.362538 1.432919 -0.851018 0
M  V30 63 H  -1.006625 3.594736 0.558724 0
M  V30 64 H  -1.235117 3.393389 2.312439 0
M  V30 65 H  0.404919 3.376460 1.620874 0
M  V30 66 H  -15.405134 2.165347 8.544849 0
M  V30 67 H  -14.174537 0.936190 8.166603 0
M  V30 68 H  -13.749864 2.339630 9.175700 0
M  V30 69 H  -14.612247 3.177128 5.064543 0
M  V30 70 H  -14.722984 1.468811 5.552044 0
M  V30 71 H  -15.903226 2.649067 6.170342 0
M  V30 72 Br 6.108553 11.065177 14.175700 0 CHG=-1
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 2 1
M  V30 2 1 1 6
M  V30 3 1 1 8
M  V30 4 1 1 29
M  V30 5 1 3 2
M  V30 6 1 2 30
M  V30 7 1 2 31
M  V30 8 1 3 4
M  V30 9 1 3 32
M  V30 10 1 3 33
M  V30 11 1 5 4
M  V30 12 1 4 7
M  V30 13 1 4 34
M  V30 14 1 5 6
M  V30 15 1 8 5
M  V30 16 1 5 35
M  V30 17 1 6 25
M  V30 18 1 6 26
M  V30 19 2 7 9
M  V30 20 1 7 10
M  V30 21 1 8 36
M  V30 22 1 8 37
M  V30 23 1 10 11
M  V30 24 1 10 38
M  V30 25 1 11 12
M  V30 26 1 11 39
M  V30 27 1 11 40
M  V30 28 1 12 13
M  V30 29 1 12 41
M  V30 30 1 12 42
M  V30 31 1 13 14
M  V30 32 1 13 43
M  V30 33 1 13 44
M  V30 34 1 14 15
M  V30 35 1 14 16
M  V30 36 1 14 17
M  V30 37 1 15 18
M  V30 38 1 15 45
M  V30 39 1 15 46
M  V30 40 1 16 47
M  V30 41 1 16 48
M  V30 42 1 16 49
M  V30 43 1 17 50
M  V30 44 1 17 51
M  V30 45 1 17 52
M  V30 46 1 18 19
M  V30 47 2 18 23
M  V30 48 1 19 20
M  V30 49 1 24 19
M  V30 50 1 19 53
M  V30 51 1 21 20
M  V30 52 1 20 27
M  V30 53 1 20 28
M  V30 54 1 22 21
M  V30 55 1 21 24
M  V30 56 1 21 54
M  V30 57 1 23 22
M  V30 58 1 22 55
M  V30 59 1 22 56
M  V30 60 1 23 57
M  V30 61 1 24 58
M  V30 62 1 24 59
M  V30 63 1 25 60
M  V30 64 1 25 61
M  V30 65 1 25 62
M  V30 66 1 26 63
M  V30 67 1 26 64
M  V30 68 1 26 65
M  V30 69 1 27 66
M  V30 70 1 27 67
M  V30 71 1 27 68
M  V30 72 1 28 69
M  V30 73 1 28 70
M  V30 74 1 28 71
M  V30 END BOND
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2023-M1592-s003-mod

>  <DOI>
10.3390/M1592

$$$$

File : molbank-2023-M1592-s002.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 70 72 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C -4.942839 5.677183 1.127669 0
M  V30 2 C -3.472540 5.267183 1.336968 0
M  V30 3 C -3.255340 3.884283 0.765269 0
M  V30 4 C -4.269840 3.217684 0.188270 0
M  V30 5 C -5.588239 3.924283 0.155069 0
M  V30 6 C -5.956438 4.559583 1.539769 0
M  V30 7 C -4.108456 1.981211 -0.331625 0
M  V30 8 C -5.453739 5.409783 -0.326230 0
M  V30 9 O -5.044667 1.413811 -0.842338 0
M  V30 10 N -2.883935 1.371287 -0.279666 0
M  V30 11 C -2.710726 0.044207 -0.837657 0
M  V30 12 C -1.266222 -0.401044 -0.651412 0
M  V30 13 C -1.084292 -1.794936 -1.237495 0
M  V30 14 N 0.338397 -2.233463 -1.054061 0 CHG=1
M  V30 15 C 0.517578 -3.606304 -1.631294 0
M  V30 16 C 1.251438 -1.273184 -1.757068 0
M  V30 17 C 0.668699 -2.259414 0.408889 0
M  V30 18 C 1.937422 -4.043955 -1.448227 0
M  V30 19 C 2.482602 -4.421276 -0.106971 0
M  V30 20 C 3.872441 -3.755161 0.177788 0
M  V30 21 C 4.432536 -4.873190 -0.761707 0
M  V30 22 C 4.223814 -4.567082 -2.257173 0
M  V30 23 C 2.796281 -4.120689 -2.479230 0
M  V30 24 C 3.297155 -5.759568 -0.152212 0
M  V30 25 C -7.402958 5.014342 1.682255 0
M  V30 26 C -5.872910 3.799570 2.856936 0
M  V30 27 C 4.342923 -3.825854 1.624569 0
M  V30 28 C 4.147219 -2.271886 -0.031778 0
M  V30 29 H -4.924943 6.688045 1.593078 0
M  V30 30 H -2.806803 5.992721 0.818166 0
M  V30 31 H -3.236664 5.263372 2.424680 0
M  V30 32 H -2.259581 3.420344 0.822028 0
M  V30 33 H -6.218718 3.165654 -0.360436 0
M  V30 34 H -6.410894 5.911164 -0.593136 0
M  V30 35 H -4.887969 5.708009 -1.237128 0
M  V30 36 H -2.099626 1.846626 0.148184 0
M  V30 37 H -3.388202 -0.668320 -0.316027 0
M  V30 38 H -2.955810 0.063463 -1.923167 0
M  V30 39 H -0.588746 0.311482 -1.173042 0
M  V30 40 H -1.021138 -0.420300 0.434098 0
M  V30 41 H -1.761770 -2.507463 -0.715864 0
M  V30 42 H -1.329377 -1.775680 -2.323004 0
M  V30 43 H -0.159898 -4.318831 -1.109663 0
M  V30 44 H 0.272494 -3.587049 -2.716804 0
M  V30 45 H 2.307424 -1.597688 -1.621571 0
M  V30 46 H 1.118952 -0.254659 -1.328323 0
M  V30 47 H 1.005536 -1.254688 -2.842406 0
M  V30 48 H -0.223239 -1.946945 0.996748 0
M  V30 49 H 0.963861 -3.291248 0.703788 0
M  V30 50 H 1.510143 -1.559649 0.611541 0
M  V30 51 H 1.585126 -4.269129 0.533463 0
M  V30 52 H 5.502964 -5.177578 -0.779004 0
M  V30 53 H 4.919712 -3.757360 -2.571565 0
M  V30 54 H 4.427310 -5.481639 -2.857959 0
M  V30 55 H 2.458164 -3.856773 -3.492158 0
M  V30 56 H 3.526598 -6.209782 0.839469 0
M  V30 57 H 2.920337 -6.688045 -0.636676 0
M  V30 58 H -7.818502 4.635824 2.642888 0
M  V30 59 H -7.444223 6.126541 1.673424 0
M  V30 60 H -8.002963 4.613193 0.834999 0
M  V30 61 H -6.849318 3.866346 3.386970 0
M  V30 62 H -5.633851 2.731669 2.653943 0
M  V30 63 H -5.074914 4.245060 3.492158 0
M  V30 64 H 4.687602 -2.819739 1.952741 0
M  V30 65 H 3.500980 -4.158442 2.272090 0
M  V30 66 H 5.183599 -4.550684 1.706134 0
M  V30 67 H 4.563637 -1.835403 0.903555 0
M  V30 68 H 4.881011 -2.144292 -0.858843 0
M  V30 69 H 3.198285 -1.752252 -0.293065 0
M  V30 70 Br 8.002963 -0.000000 0.199769 0 CHG=-1
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 2 1
M  V30 2 1 1 6
M  V30 3 1 1 8
M  V30 4 1 1 29
M  V30 5 1 3 2
M  V30 6 1 2 30
M  V30 7 1 2 31
M  V30 8 2 4 3
M  V30 9 1 3 32
M  V30 10 1 4 5
M  V30 11 1 4 7
M  V30 12 1 6 5
M  V30 13 1 5 8
M  V30 14 1 5 33
M  V30 15 1 6 25
M  V30 16 1 6 26
M  V30 17 2 7 9
M  V30 18 1 7 10
M  V30 19 1 8 34
M  V30 20 1 8 35
M  V30 21 1 10 11
M  V30 22 1 10 36
M  V30 23 1 11 12
M  V30 24 1 11 37
M  V30 25 1 11 38
M  V30 26 1 12 13
M  V30 27 1 12 39
M  V30 28 1 12 40
M  V30 29 1 13 14
M  V30 30 1 13 41
M  V30 31 1 13 42
M  V30 32 1 14 15
M  V30 33 1 14 16
M  V30 34 1 14 17
M  V30 35 1 15 18
M  V30 36 1 15 43
M  V30 37 1 15 44
M  V30 38 1 16 45
M  V30 39 1 16 46
M  V30 40 1 16 47
M  V30 41 1 17 48
M  V30 42 1 17 49
M  V30 43 1 17 50
M  V30 44 1 18 19
M  V30 45 2 18 23
M  V30 46 1 19 20
M  V30 47 1 24 19
M  V30 48 1 19 51
M  V30 49 1 21 20
M  V30 50 1 20 27
M  V30 51 1 20 28
M  V30 52 1 22 21
M  V30 53 1 21 24
M  V30 54 1 21 52
M  V30 55 1 23 22
M  V30 56 1 22 53
M  V30 57 1 22 54
M  V30 58 1 23 55
M  V30 59 1 24 56
M  V30 60 1 24 57
M  V30 61 1 25 58
M  V30 62 1 25 59
M  V30 63 1 25 60
M  V30 64 1 26 61
M  V30 65 1 26 62
M  V30 66 1 26 63
M  V30 67 1 27 64
M  V30 68 1 27 65
M  V30 69 1 27 66
M  V30 70 1 28 67
M  V30 71 1 28 68
M  V30 72 1 28 69
M  V30 END BOND
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2023-M1592-s002

>  <DOI>
10.3390/M1592

$$$$

File : molbank-2023-M1592-s002-mod.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 70 72 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C  -2.531442 2.883713 -10.441578 0
M  V30 2 C  -1.372897 1.998403 -10.919347 0
M  V30 3 C  -0.599719 1.484342 -9.728721 0
M  V30 4 C  -1.026350 1.772005 -8.497831 0
M  V30 5 C  -2.274796 2.629711 -8.379556 0
M  V30 6 C  -2.123716 3.851960 -9.318431 0
M  V30 7 C  -0.314887 1.284709 -7.306092 0
M  V30 8 C  -3.365589 2.164714 -9.362071 0
M  V30 9 O  0.682180 0.599669 -7.430880 0
M  V30 10 N  -0.768014 1.597425 -6.075909 0
M  V30 11 C  -0.059459 1.112121 -4.889041 0
M  V30 12 C  -0.775600 1.605537 -3.630239 0
M  V30 13 C  -0.035607 1.098701 -2.390712 0
M  V30 14 N  -0.723196 1.572444 -1.182097 0 CHG=1
M  V30 15 C  -0.012706 1.085816 0.008011 0
M  V30 16 C  -2.101350 1.063974 -1.171671 0
M  V30 17 C  -0.743120 3.041287 -1.174016 0
M  V30 18 C  -0.718079 1.571817 1.247891 0
M  V30 19 C  -0.431996 2.944575 1.831337 0
M  V30 20 C  -0.282320 2.879926 3.362697 0
M  V30 21 C  -1.821552 2.783673 3.386029 0
M  V30 22 C  -2.282662 1.346141 3.109205 0
M  V30 23 C  -1.608017 0.826923 1.862634 0
M  V30 24 C  -1.779595 3.651779 2.116778 0
M  V30 25 C  -3.142989 4.962872 -9.057937 0
M  V30 26 C  -0.688429 4.368561 -9.436647 0
M  V30 27 C  0.267350 4.164559 3.985979 0
M  V30 28 C  0.427523 1.620240 3.862911 0
M  V30 29 H  -3.112306 3.322988 -11.252586 0
M  V30 30 H  -1.769845 1.157662 -11.488282 0
M  V30 31 H  -0.707296 2.583562 -11.553905 0
M  V30 32 H  0.288227 0.886518 -9.872100 0
M  V30 33 H  -2.600725 2.827400 -7.358386 0
M  V30 34 H  -3.412597 1.083148 -9.488983 0
M  V30 35 H  -4.341556 2.615864 -9.183041 0
M  V30 36 H  -1.563281 2.143817 -5.976377 0
M  V30 37 H  0.963134 1.489407 -4.896777 0
M  V30 38 H  -0.044675 0.022238 -4.895037 0
M  V30 39 H  -1.798192 1.228251 -3.622503 0
M  V30 40 H  -0.790383 2.695420 -3.624243 0
M  V30 41 H  0.986986 1.475987 -2.398448 0
M  V30 42 H  -0.020823 0.008818 -2.396707 0
M  V30 43 H  0.002075 -0.004068 0.002017 0
M  V30 44 H  1.009888 1.463099 0.000274 0
M  V30 45 H  -2.611541 1.415489 -0.274875 0
M  V30 46 H  -2.628536 1.425055 -2.054731 0
M  V30 47 H  -2.086566 -0.025910 -1.177669 0
M  V30 48 H  0.279472 3.418573 -1.181755 0
M  V30 49 H  -1.270307 3.402366 -2.057077 0
M  V30 50 H  -1.253310 3.392805 -0.277221 0
M  V30 51 H  0.325195 3.520270 1.299041 0
M  V30 52 H  -2.297663 3.239741 4.254027 0
M  V30 53 H  -2.022544 0.712244 3.956917 0
M  V30 54 H  -3.363075 1.333147 2.965548 0
M  V30 55 H  -1.853243 -0.152960 1.480413 0
M  V30 56 H  -1.684744 4.719413 2.314926 0
M  V30 57 H  -2.562626 3.417652 1.395566 0
M  V30 58 H  -2.825267 5.553265 -8.198525 0
M  V30 59 H  -3.211570 5.606068 -9.935260 0
M  V30 60 H  -4.118279 4.520717 -8.854446 0
M  V30 61 H  -0.001478 3.523936 -9.489620 0
M  V30 62 H  -0.592650 4.971961 -10.339329 0
M  V30 63 H  -0.448636 4.977822 -8.565212 0
M  V30 64 H  -0.404258 4.993335 3.761987 0
M  V30 65 H  0.343689 4.040519 5.066204 0
M  V30 66 H  1.254215 4.375019 3.573784 0
M  V30 67 H  1.430453 1.575517 3.438372 0
M  V30 68 H  0.494279 1.648431 4.950499 0
M  V30 69 H  -0.136455 0.739348 3.556221 0
M  V30 70 Br 6.430453 10.606068 10.066204 0 CHG=-1
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 2 1
M  V30 2 1 1 6
M  V30 3 1 1 8
M  V30 4 1 1 29
M  V30 5 1 3 2
M  V30 6 1 2 30
M  V30 7 1 2 31
M  V30 8 2 4 3
M  V30 9 1 3 32
M  V30 10 1 4 5
M  V30 11 1 4 7
M  V30 12 1 6 5
M  V30 13 1 5 8
M  V30 14 1 5 33
M  V30 15 1 6 25
M  V30 16 1 6 26
M  V30 17 2 7 9
M  V30 18 1 7 10
M  V30 19 1 8 34
M  V30 20 1 8 35
M  V30 21 1 10 11
M  V30 22 1 10 36
M  V30 23 1 11 12
M  V30 24 1 11 37
M  V30 25 1 11 38
M  V30 26 1 12 13
M  V30 27 1 12 39
M  V30 28 1 12 40
M  V30 29 1 13 14
M  V30 30 1 13 41
M  V30 31 1 13 42
M  V30 32 1 14 15
M  V30 33 1 14 16
M  V30 34 1 14 17
M  V30 35 1 15 18
M  V30 36 1 15 43
M  V30 37 1 15 44
M  V30 38 1 16 45
M  V30 39 1 16 46
M  V30 40 1 16 47
M  V30 41 1 17 48
M  V30 42 1 17 49
M  V30 43 1 17 50
M  V30 44 1 18 19
M  V30 45 2 18 23
M  V30 46 1 19 20
M  V30 47 1 24 19
M  V30 48 1 19 51
M  V30 49 1 21 20
M  V30 50 1 20 27
M  V30 51 1 20 28
M  V30 52 1 22 21
M  V30 53 1 21 24
M  V30 54 1 21 52
M  V30 55 1 23 22
M  V30 56 1 22 53
M  V30 57 1 22 54
M  V30 58 1 23 55
M  V30 59 1 24 56
M  V30 60 1 24 57
M  V30 61 1 25 58
M  V30 62 1 25 59
M  V30 63 1 25 60
M  V30 64 1 26 61
M  V30 65 1 26 62
M  V30 66 1 26 63
M  V30 67 1 27 64
M  V30 68 1 27 65
M  V30 69 1 27 66
M  V30 70 1 28 67
M  V30 71 1 28 68
M  V30 72 1 28 69
M  V30 END BOND
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2023-M1592-s002-mod

>  <DOI>
10.3390/M1592

$$$$

File : molbank-2023-M1591-s004.mol

 20 23  0  0  0  0  0  0  0  0999 V2000
   22.4908  -14.3947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4908  -15.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0604  -15.3813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6300  -15.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6300  -14.3947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0604  -14.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1971  -13.4225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8513  -13.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1188  -13.9546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.1801  -12.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1996  -15.3813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9212  -15.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3516  -15.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3516  -14.3947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9212  -14.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9212  -13.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3516  -13.0793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7820  -13.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7820  -14.0659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2124  -13.0793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  6  1  0
  8  7  1  0
  9  8  2  0
  5  9  1  0
  8 10  1  0
  4 11  2  0
 12  2  1  0
 13 12  2  0
 14 13  1  0
 15 14  2  0
  1 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 18 20  1  0
M  END
>  <MOL_ID>
molbank-2023-M1591-s004

>  <DOI>
10.3390/M1591

$$$$

File : molbank-2023-M1591-s004-mod.mol

 20 23  0  0  0  0  0  0  0  0999 V2000
    1.0862   -0.7155   -0.5369 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0163    1.3490    0.0095 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1528    2.0370    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2444    1.4461   -0.7782 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2073    0.0623   -1.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2888   -0.2081   -1.7690 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9777    0.9391   -1.9363 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3554    1.9246   -1.3455 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2749    1.0657   -2.6928 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2878    3.0840    0.6083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0783   -0.7162    0.5374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1156   -2.0711    0.5412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0642   -2.8356   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0573   -2.1691   -0.5532 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1030   -2.9279   -1.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9960   -4.2916   -1.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8684   -4.8855   -0.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1080   -4.1704   -0.0015 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7666   -6.3889   -0.4815 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  6  1  0
  8  7  1  0
  9  8  2  0
  5  9  1  0
  8 10  1  0
  4 11  2  0
 12  2  1  0
 13 12  2  0
 14 13  1  0
 15 14  2  0
  1 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 18 20  1  0
M  END
>  <MOL_ID>
molbank-2023-M1591-s004-mod

>  <DOI>
10.3390/M1591

$$$$

File : molbank-2023-M1591-s003.mol

 16 18  0  0  0  0  0  0  0  0999 V2000
   13.5811  -15.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5811  -15.6745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1558  -16.0063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7305  -15.6745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7305  -15.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1558  -14.6791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2938  -14.0300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9537  -13.9607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2236  -14.5669    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2855  -13.3860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3052  -16.0063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0064  -16.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4318  -15.6745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4318  -15.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0064  -14.6791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8571  -14.6791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  6  1  0
  8  7  1  0
  9  8  2  0
  5  9  1  0
  8 10  1  0
  4 11  2  0
 12  2  1  0
 13 12  2  0
 14 13  1  0
 15 14  2  0
  1 15  1  0
 14 16  1  0
M  END
>  <MOL_ID>
molbank-2023-M1591-s003

>  <DOI>
10.3390/M1591

$$$$

File : molbank-2023-M1591-s003-mod.mol

 16 18  0  0  0  0  0  0  0  0999 V2000
    2.3941    1.3855    0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1729    2.0924    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1419    3.4462   -0.0334 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1865    4.1526    0.4668 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5174    3.5675    0.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6228    2.1834    0.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9127    1.9227   -0.1157 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5919    3.0794    0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7601    4.0604    0.2521 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0893    3.2197   -0.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0286    5.2115    1.0459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0166    1.3733    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2085   -0.7001   -0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4065   -0.0054   -0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2100   -2.0987   -0.0294 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  6  1  0
  8  7  1  0
  9  8  2  0
  5  9  1  0
  8 10  1  0
  4 11  2  0
 12  2  1  0
 13 12  2  0
 14 13  1  0
 15 14  2  0
  1 15  1  0
 14 16  1  0
M  END
>  <MOL_ID>
molbank-2023-M1591-s003-mod

>  <DOI>
10.3390/M1591

$$$$

File : molbank-2023-M1591-s002.mol

 18 20  0  0  0  0  0  0  0  0999 V2000
   28.2502   -9.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2502   -9.8181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8006  -10.1359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.3511   -9.8181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3511   -9.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8006   -8.8648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9328   -8.2431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.5649   -8.1767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8234   -8.7573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.8826   -7.6263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9015  -10.1359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.6998  -10.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1494   -9.8181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1494   -9.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6998   -8.8648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5990   -8.8648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.5990   -8.8648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.5990   -8.8648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  6  1  0
  8  7  1  0
  9  8  2  0
  5  9  1  0
  8 10  1  0
  4 11  2  0
 12  2  1  0
 13 12  2  0
 14 13  1  0
 15 14  2  0
  1 15  1  0
 14 16  1  0
 16 17  2  0
 16 18  1  0
M  CHG  2  16   1  18  -1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  16  17  18
M  SBL   1  1  18
M  SMT   1 ^NO2
M  END
>  <MOL_ID>
molbank-2023-M1591-s002

>  <DOI>
10.3390/M1591

$$$$

File : molbank-2023-M1591-s002-mod.mol

 18 20  0  0  0  0  0  0  0  0999 V2000
    2.3924    1.3792    0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1741    2.0910    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1475    3.4438   -0.0340 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1953    4.1470    0.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5240    3.5569    0.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6242    2.1722    0.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9130    1.9066   -0.1174 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5966    3.0609    0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7685    4.0452    0.2492 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    3.1957   -0.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0418    5.2070    1.0430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0166    1.3742    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2023   -0.6987   -0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3978   -0.0121   -0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1998   -2.1787   -0.0291 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1439   -2.7859   -0.0320 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2535   -2.7894   -0.0408 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  6  1  0
  8  7  1  0
  9  8  2  0
  5  9  1  0
  8 10  1  0
  4 11  2  0
 12  2  1  0
 13 12  2  0
 14 13  1  0
 15 14  2  0
  1 15  1  0
 14 16  1  0
 16 17  2  0
 16 18  1  0
M  CHG  2  16   1  18  -1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  16  17  18
M  SBL   1  1  18
M  SMT   1 ^NO2
M  END
>  <MOL_ID>
molbank-2023-M1591-s002-mod

>  <DOI>
10.3390/M1591

$$$$

File : molbank-2023-M1590-s002.mol

 26 28  0  0  1  0  0  0  0  0999 V2000
   -2.2137    0.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2137   -0.6297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4992   -1.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7847   -0.6297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7847    0.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4992    0.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -0.8846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4848   -0.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    0.4502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9070   -0.9047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7136   -0.9047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0978   -0.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7136    0.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9070    0.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5132   -1.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4992   -1.8672    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2548    1.2349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8854   -0.2172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1219    1.4586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1217    1.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7233    1.8672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9281    1.1603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9281   -1.0422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9281   -1.8643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4992    1.4328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2112    1.8439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  1  0
  2 23  1  0
 25 26  1  0
  6 25  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  8  7  1  6
  8  9  1  0
  9  5  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  8  1  0
 10 15  1  1
  3 16  1  0
  9 17  2  0
 12 18  2  0
 14 19  2  0
 13 20  2  0
 20 21  1  0
 20 22  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  23  24
M  SBL   1  1   2
M  SMT   1 OMe
M  SBV   1   2    0.7145    0.4125
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  25  26
M  SBL   2  1   4
M  SMT   2 OMe
M  SBV   2   4    0.0000   -0.8250
M  END
>  <MOL_ID>
molbank-2023-M1590-s002

>  <DOI>
10.3390/M1590

$$$$

File : molbank-2023-M1590-s002-mod.mol

 26 28  0  0  1  0  0  0  0  0999 V2000
   -6.1909   -2.3684   -2.4744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6123   -3.1572   -1.4880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9146   -2.5772   -0.4371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7837   -1.1976   -0.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3651   -0.3979   -1.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0727   -0.9922   -2.4151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1576   -0.4347    0.5729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2788    0.9458    0.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0771    1.0043   -1.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0074    1.7032    1.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1984    1.6402    2.6495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8367    2.2602    2.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0902    1.7848    1.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9109    1.5585    0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1857    3.1646    0.9341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2008   -3.5840    0.7838 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.4063    1.9905   -1.6654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3820    3.1054    3.1539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5082    1.8457   -1.0892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7181    1.5718    1.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0127    1.0858    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0186    1.7993    2.3741 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7306   -4.5075   -1.5521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4607   -5.0431   -2.6575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6369   -0.2185   -3.3756 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3404   -0.8923   -4.4211 C   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  1  0
  2 23  1  0
 25 26  1  0
  6 25  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  8  7  1  0
  8  9  1  0
  9  5  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  8  1  0
 10 15  1  0
  3 16  1  0
  9 17  2  0
 12 18  2  0
 14 19  2  0
 13 20  2  0
 20 21  1  0
 20 22  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  23  24
M  SBL   1  1   2
M  SMT   1 OMe
M  SBV   1   2    0.7145    0.4125
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  25  26
M  SBL   2  1   4
M  SMT   2 OMe
M  SBV   2   4    0.0000   -0.8250
M  END
>  <MOL_ID>
molbank-2023-M1590-s002-mod

>  <DOI>
10.3390/M1590

$$$$

File : molbank-2023-M1589-s002.mol

 28 29  0  0  0  0  0  0  0  0999 V2000
   27.6570   -8.8779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6570   -9.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2781   -9.7329    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.6621   -9.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2781   -8.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7635   -8.2390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.1423   -8.0372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5212   -7.8354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3854   -7.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8707   -6.7594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4919   -6.9612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6277   -7.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2489   -7.8020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.4337   -6.2740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0726   -6.1382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1571   -8.1631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.3152   -9.2045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.0913   -9.8577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5256   -9.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5256   -8.8779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0913   -8.5513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1064   -7.8590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.6740   -7.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2416   -7.8590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5388   -7.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9711   -7.8590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1064   -8.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6740   -8.8422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  7  1  0
 12 13  2  0
 10 14  1  0
 10 15  1  0
  8 16  1  0
  4 17  2  0
 18  2  1  0
 19 18  2  0
 20 19  1  0
 21 20  2  0
  1 21  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 22 27  1  0
 27 28  1  0
M  CHG  2  16  -1  22   1
M  END
>  <MOL_ID>
molbank-2023-M1589-s002

>  <DOI>
10.3390/M1589

$$$$

File : molbank-2023-M1589-s002-mod.mol

 28 29  0  0  0  0  0  0  0  0999 V2000
    4.7461    0.9289    0.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6973    0.5385   -0.7994 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4449    1.1481   -2.0289 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3622    1.9430   -1.9899 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8092    1.8738   -0.5823 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8329    3.1639    0.0319 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4074    1.3209   -0.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3960    2.0440   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0187    1.5273    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7828   -0.4822   -1.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1694    0.1049   -1.1932 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0959   -0.5063   -1.7067 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6835   -0.5144    1.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4311   -0.5357   -0.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6498    3.1196    0.5235 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9124    2.5933   -2.9095 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7018   -0.3455   -0.4099 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7434   -0.8193    0.8849 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7904   -0.4231    1.8056 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7896    0.4541    1.4260 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8559    8.3357    9.2533 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2421    8.8209    9.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9854    8.1639   10.4504 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1475    8.7971   10.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7434    8.1900   10.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1821    8.8577    8.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8317    8.2633    6.8056 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  7  1  0
 12 13  2  0
 10 14  1  0
 10 15  1  0
  8 16  1  0
  4 17  2  0
 18  2  1  0
 19 18  2  0
 20 19  1  0
 21 20  2  0
  1 21  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 22 27  1  0
 27 28  1  0
M  CHG  2  16  -1  22   1
M  END
>  <MOL_ID>
molbank-2023-M1589-s002-mod

>  <DOI>
10.3390/M1589

$$$$

File : molbank-2023-M1588-s002.mol

 16 17  0  0  0  0  0  0  0  0999 V2000
   29.2315   -9.2205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.9460   -9.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6784   -9.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4171   -8.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5223   -8.3744    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.9551   -7.6758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5244   -9.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1989   -8.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6954  -10.4140    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   29.9309  -10.6528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.3760   -9.4824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7223   -8.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8668   -9.1342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6655  -10.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3198  -10.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1753  -10.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  4  6  1  0
  3  7  1  0
  7  8  1  0
  7  9  2  0
  2 10  1  0
  1 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
M  END
>  <MOL_ID>
molbank-2023-M1588-s002

>  <DOI>
10.3390/M1588

$$$$

File : molbank-2023-M1588-s002-mod.mol

 16 17  0  0  0  0  0  0  0  0999 V2000
    1.1450   -0.4114   -0.1390 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0619    0.1162    0.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1053    1.4973    0.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4733    1.7645   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0738    0.6300   -0.2370 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1211    3.1251   -0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9024    2.4531    0.5298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3422    2.0211    0.6367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4833    4.0979    0.7537 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2166   -0.5669    0.3318 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4211   -1.7738   -0.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3651   -2.1757   -1.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6355   -3.5191   -1.4254 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9671   -4.4634   -0.6679 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0264   -4.0662    0.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7555   -2.7240    0.4457 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  4  6  1  0
  3  7  1  0
  7  8  1  0
  7  9  2  0
  2 10  1  0
  1 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
M  END
>  <MOL_ID>
molbank-2023-M1588-s002-mod

>  <DOI>
10.3390/M1588

$$$$

File : molbank-2023-M1587-s002.mol

 18 21  0  0  0  0  0  0  0  0999 V2000
   28.5296   -4.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5732   -4.7185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0910   -5.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5646   -6.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5210   -6.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0039   -5.5548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9603   -5.5594    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.4339   -6.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9510   -7.2159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.9945   -7.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5124   -8.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5559   -8.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0817   -7.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3903   -6.3956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9515   -7.1701    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.8614   -6.8752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8614   -5.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9515   -5.6225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  2  0
 12 11  1  0
 13 12  2  0
  4 13  1  0
 10  5  1  0
  8 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 14  1  0
M  END
>  <MOL_ID>
molbank-2023-M1587-s002

>  <DOI>
10.3390/M1587

$$$$

File : molbank-2023-M1587-s002-mod.mol

 18 21  0  0  0  0  0  0  0  0999 V2000
   -0.1697    4.3921   -2.7701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1014    4.3373   -4.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7360    3.3577   -4.8641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4765    2.3742   -4.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5508    2.4224   -2.7757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8869    3.4490   -2.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9804    3.4759   -0.6795 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2526    2.2078    0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3467    1.5153   -0.6835 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2851    1.4415   -2.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9227    0.4464   -2.7800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8466    0.4073   -4.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1444    1.3434   -4.8694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0162    1.3462    0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2140    1.7814    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0532    0.7352   -0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3150   -0.3911   -0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  2  0
 12 11  1  0
 13 12  2  0
  4 13  1  0
 10  5  1  0
  8 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 14  1  0
M  END
>  <MOL_ID>
molbank-2023-M1587-s002-mod

>  <DOI>
10.3390/M1587

$$$$

File : molbank-2023-M1586-s002.mol

 29 32  0  0  1  0  0  0  0  0999 V2000
   -3.1944   -1.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1944   -2.4219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4824   -2.8329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7704   -2.4219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7704   -1.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4824   -1.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9885   -2.6759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5052   -2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9885   -1.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7344   -0.5638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3169   -2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0697   -0.3928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2845    0.0472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7280   -1.2988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7280   -2.7228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0305    0.8291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5501   -1.2988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5806    1.4401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9612   -0.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3848    1.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9349    1.8801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6808    2.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8767    2.8329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3266    2.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7833   -0.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1944    0.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7833    0.8372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9612    0.8372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5501    0.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9  5  1  0        0
  9 10  1  1        0
  8 11  1  1        0
 10 12  2  0        0
 10 13  1  0        0
 11 14  1  0        0
 11 15  2  0        0
 13 16  1  0        0
 14 17  1  0        0
 16 18  1  0        0
 17 19  1  0        0
 18 20  2  0        0
 20 21  1  0        0
 21 22  2  0        0
 22 23  1  0        0
 23 24  2  0        0
 24 18  1  0        0
 19 25  2  0        0
 25 26  1  0        0
 26 27  2  0        0
 27 28  1  0        0
 28 29  2  0        0
 29 19  1  0        0
M  END
>  <MOL_ID>
molbank-2023-M1586-s002

>  <DOI>
10.3390/M1586

$$$$

File : molbank-2023-M1586-s002-mod.mol

 29 32  0  0  1  0  0  0  0  0999 V2000
    1.0159    2.3109    0.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2761    1.7544    0.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4258    0.3810    0.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3172   -0.4406    0.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0566    0.1162   -0.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0914    1.4928   -0.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2139   -1.9505    0.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2683   -2.2596    0.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9795   -0.9817   -0.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4176   -1.1447   -1.5807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7317   -3.4646   -0.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6244   -0.9811   -2.4773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6890   -1.4714   -1.8607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7451   -4.2131    0.0312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1909   -3.7570   -1.4721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0402   -1.6116   -3.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1382   -5.3586   -0.7697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4970   -1.9784   -3.3813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2821   -6.0730   -0.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4540   -0.9857   -3.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7903   -1.3221   -3.5883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1697   -2.6514   -3.5994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2126   -3.6441   -3.5026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8760   -3.3077   -3.3977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5858   -5.7155   -0.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6351   -6.3707    0.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3808   -7.3837    1.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0772   -7.7420    1.4242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0279   -7.0894    0.8044 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9  5  1  0        0
  9 10  1  0        0
  8 11  1  0        0
 10 12  2  0        0
 10 13  1  0        0
 11 14  1  0        0
 11 15  2  0        0
 13 16  1  0        0
 14 17  1  0        0
 16 18  1  0        0
 17 19  1  0        0
 18 20  2  0        0
 20 21  1  0        0
 21 22  2  0        0
 22 23  1  0        0
 23 24  2  0        0
 24 18  1  0        0
 19 25  2  0        0
 25 26  1  0        0
 26 27  2  0        0
 27 28  1  0        0
 28 29  2  0        0
 29 19  1  0        0
M  END
>  <MOL_ID>
molbank-2023-M1586-s002-mod

>  <DOI>
10.3390/M1586

$$$$

File : molbank-2023-M1585-s002.mol

 48 52  0  0  0  0  0  0  0  0999 V2000
    0.7390    1.6691    1.8753 S      0
    1.8078    1.6691    6.7535 O      0
    7.9050    1.6691    5.5927 O      0
    6.4525    1.6691    8.2094 O      0
    3.0042    1.6691    3.4055 N      0
    1.0388    1.6691    4.5436 N      0
    4.6377    1.6691    6.7571 N      0
    5.7236    1.6691    4.8010 N      0
    1.7041    1.6691    3.3080 C      0
    2.0018    1.6691    5.5380 C      0
    3.2567    1.6691    4.7799 C      0
    4.4717    1.6691    5.3826 C      0
    6.7092    1.6691    5.7684 C      0
    5.9658    1.6691    7.1070 C      0
    1.9382    1.6691    0.4757 C      0
    1.0138    1.6691   -0.7566 C      0
    2.8071    2.9343    0.4572 C      0
    1.8701    1.6691   -2.0325 C      0
    2.7559    2.9170   -2.0549 C      0
    3.6697    2.9202   -0.8201 C      0
    4.5546    1.6691   -0.8308 C      0
   -0.4053    1.6691    4.7766 C      0
    5.9967    1.6691    3.3666 C      0
    3.9666    1.6691    7.3020 H      0
    0.4524    2.4670   -0.7374 H      0
    2.2460    3.7322    0.4658 H      0
    3.3843    2.9644    1.2440 H      0
    1.2857    1.6691   -2.8137 H      0
    3.2967    2.9176   -2.8678 H      0
    2.2069    3.7235   -2.0642 H      0
    4.2310    3.7175   -0.8135 H      0
    5.1377    1.6691   -0.0475 H      0
    5.1509    1.6691   -1.6039 H      0
   -0.5354    1.6691    5.7092 H      0
   -0.7936    2.4322    4.3845 H      0
    6.9341    1.6691    3.2663 H      0
    5.6102    2.4376    2.9793 H      0
    2.8071    0.4040    0.4572 C      0
    2.7559    0.4213   -2.0549 C      0
    3.6697    0.4180   -0.8201 C      0
    0.4524    0.8713   -0.7374 H      0
    2.2460   -0.3939    0.4658 H      0
    3.3843    0.3739    1.2440 H      0
    3.2967    0.4206   -2.8678 H      0
    2.2069   -0.3852   -2.0642 H      0
    4.2310   -0.3792   -0.8135 H      0
   -0.7936    0.9060    4.3845 H      0
    5.6102    0.9007    2.9793 H      0
  1  9  1
  1 15  1
  2 10  1
  3 13  1
  4 14  1
  5  9  1
  5 11  1
  6  9  1
  6 10  1
  6 22  1
  7 12  1
  7 14  1
  7 24  1
  8 12  1
  8 13  1
  8 23  1
 10 11  1
 11 12  1
 13 14  1
 15 16  1
 15 17  1
 15 38  1
 16 18  1
 16 25  1
 16 41  1
 17 20  1
 17 26  1
 17 27  1
 18 19  1
 18 28  1
 18 39  1
 19 20  1
 19 29  1
 19 30  1
 20 21  1
 20 31  1
 21 32  1
 21 33  1
 21 40  1
 22 34  1
 22 35  1
 22 47  1
 23 36  1
 23 37  1
 23 48  1
 38 40  1
 38 42  1
 38 43  1
 39 40  1
 39 44  1
 39 45  1
 40 46  1
M  END
>  <MOL_ID>
molbank-2023-M1585-s002

>  <DOI>
10.3390/M1585

$$$$

File : molbank-2023-M1585-s002-mod.mol

 48 52  0  0  0  0  0  0  0  0999 V2000
   -4.8672    2.1110   -3.7078 S      0
   -2.0303   -0.4460   -0.7469 O      0
    2.8841    0.7696   -4.7784 O      0
    3.2999    0.5076   -2.2967 O      0
   -2.3319    1.1285   -3.7553 N      0
   -3.2703    1.3952   -1.6277 N      0
    0.9931    1.0224   -1.9541 N      0
    0.6090    1.2656   -4.2483 N      0
   -3.6150    0.9954   -3.0163 C      0
   -1.9230    0.8200   -1.4008 C      0
   -1.3054    0.6452   -2.8013 C      0
   -0.0315    1.4835   -2.9258 C      0
    2.0273    1.6420   -4.0390 C      0
    2.2804    1.4819   -2.5278 C      0
   -4.3455    3.7379   -3.0983 C      0
   -2.8659    3.9535   -3.4224 C      0
   -5.1798    4.8275   -3.7748 C      0
   -2.4259    5.3257   -2.9084 C      0
   -3.2601    6.4153   -3.5849 C      0
   -4.7398    6.1997   -3.2608 C      0
   -4.9451    6.2668   -1.7461 C      0
   -4.2419    0.8547   -0.6677 C      0
   -0.0125    2.1074   -5.2793 C      0
    0.9769    0.0178   -1.8608 H      0
   -2.2715    3.1772   -2.9404 H      0
   -5.0335    4.7797   -4.8539 H      0
   -6.2340    4.6739   -3.5439 H      0
   -1.3717    5.4793   -3.1393 H      0
   -2.9467    7.3929   -3.2187 H      0
   -3.1138    6.3675   -4.6640 H      0
   -5.3341    6.9760   -3.7427 H      0
   -4.6317    7.2444   -1.3799 H      0
   -5.9993    6.1132   -1.5152 H      0
   -3.9256    1.0995    0.3463 H      0
   -5.2223    1.2915   -0.8580 H      0
    0.5226    1.9834   -6.2208 H      0
   -1.0532    1.8114   -5.4113 H      0
   -4.5509    3.8050   -1.5836 C      0
   -2.6312    5.3928   -1.3937 C      0
   -4.1109    5.1772   -1.0696 C      0
   -2.7196    3.9057   -4.5015 H      0
   -5.6050    3.6514   -1.3527 H      0
   -3.9565    3.0288   -1.1017 H      0
   -2.0368    4.6166   -0.9117 H      0
   -2.3177    6.3704   -1.0275 H      0
   -4.2572    5.2250    0.0095 H      0
   -4.2989   -0.2282   -0.7790 H      0
    0.0319    3.1519   -4.9709 H      0
  1  9  1
  1 15  1
  2 10  1
  3 13  1
  4 14  1
  5  9  1
  5 11  1
  6  9  1
  6 10  1
  6 22  1
  7 12  1
  7 14  1
  7 24  1
  8 12  1
  8 13  1
  8 23  1
 10 11  1
 11 12  1
 13 14  1
 15 16  1
 15 17  1
 15 38  1
 16 18  1
 16 25  1
 16 41  1
 17 20  1
 17 26  1
 17 27  1
 18 19  1
 18 28  1
 18 39  1
 19 20  1
 19 29  1
 19 30  1
 20 21  1
 20 31  1
 21 32  1
 21 33  1
 21 40  1
 22 34  1
 22 35  1
 22 47  1
 23 36  1
 23 37  1
 23 48  1
 38 40  1
 38 42  1
 38 43  1
 39 40  1
 39 44  1
 39 45  1
 40 46  1
M  END
>  <MOL_ID>
molbank-2023-M1585-s002-mod

>  <DOI>
10.3390/M1585

$$$$

File : molbank-2023-M1584-s002.mol

 29 31  0  0  0  0  0  0  0  0999 V2000
    9.1921   -4.3656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1921   -5.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1086   -5.9531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0252   -5.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0252   -4.3656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1086   -3.8364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1086   -2.7781    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.0503   -2.7781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1670   -2.7781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1086   -1.7197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9417   -3.8364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9417   -2.7781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8583   -4.3656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1086   -7.0114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1921   -7.5406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2755   -7.0114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2755   -5.9531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3590   -5.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4424   -5.9531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4424   -7.0114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3590   -7.5406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3590   -8.5989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2755   -9.1281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4424   -9.1281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4424  -10.1864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5259  -10.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4424   -8.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2755   -4.8948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2755   -8.0698    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  2  0
  7  9  2  0
  7 10  1  0
  5 11  1  0
 11 12  1  0
 11 13  1  0
 14  3  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
  2 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 21 27  1  1
 17 28  1  1
 16 29  1  6
M  END
>  <MOL_ID>
molbank-2023-M1584-s002

>  <DOI>
10.3390/M1584

$$$$

File : molbank-2023-M1584-s002-mod.mol

 29 31  0  0  0  0  0  0  0  0999 V2000
    2.1342   -0.1884   -0.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1407    1.1946   -0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9538    1.8945    0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2461    1.1928   -0.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2546   -0.1843   -0.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9393   -0.8800   -0.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9397   -2.6396   -0.2192 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0518   -2.9905   -1.2717 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3018   -3.0427   -0.1845 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2509   -3.1982    1.1794 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5632   -0.9300   -0.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3812   -0.6173    1.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3462   -0.4957   -1.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8706    3.3945    0.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2296    4.0318    0.3781 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2795    3.3221   -0.4746 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4747    1.9088    0.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5052    1.1661   -0.8032 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8211    1.9456   -0.8052 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6147    3.3268   -1.4117 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5421    4.1292   -0.6729 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2087    5.3269   -1.5570 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0821    5.4814   -1.9653 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1670    6.2092   -1.8812 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7779    7.3244   -2.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9940    8.2157   -2.9859 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1046    4.6777    0.6379 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9229    1.8801    1.5034 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8170    3.2161   -1.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  2  0
  7  9  2  0
  7 10  1  0
  5 11  1  0
 11 12  1  0
 11 13  1  0
 14  3  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
  2 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 21 27  1  0
 17 28  1  0
 16 29  1  0
M  END
>  <MOL_ID>
molbank-2023-M1584-s002-mod

>  <DOI>
10.3390/M1584

$$$$

File : molbank-2023-M1583-s002.mol

 39 44  0  0  0  0  0  0  0  0  1 V2000
    7.8972   -4.5415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7318   -5.0155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7318   -5.9770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8972   -6.4577    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0693   -5.9770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2414   -6.4577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4068   -5.9770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4068   -5.0155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2414   -4.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0693   -5.0155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5597   -4.5415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3876   -5.0155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3876   -5.9770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5597   -6.4577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5597   -7.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3876   -7.8932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8972   -7.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7318   -7.8932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0693   -7.8932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7318   -8.8480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2414   -7.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4068   -7.8932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4068   -8.8480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2414   -9.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0693   -8.8480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8972   -9.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8972  -10.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7318  -10.7642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5597  -10.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5597   -9.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7318  -11.7256    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   11.5403   -6.6406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8439   -6.6406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8439   -7.9706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6920   -5.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6920   -8.6356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5403   -7.9706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2553   -9.5136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1032   -8.8491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
  5 10  2  0  0  0  0
  2 11  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
  3 14  2  0  0  0  0
  4 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 15  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 19  1  0  0  0  0
 20 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 20  1  0  0  0  0
 28 31  1  0  0  0  0
 13 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 33  2  0  0  0  0
 36 34  2  0  0  0  0
 32 35  1  0  0  0  0
 37 36  1  0  0  0  0
 37 32  2  0  0  0  0
 23 38  1  0  0  0  0
 38 39  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2023-M1583-s002

>  <DOI>
10.3390/M1583

$$$$

File : molbank-2023-M1583-s002-mod.mol

 39 44  0  0  0  0  0  0  0  0  1 V2000
    3.4438   -0.6832   -0.7368 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5025   -2.0296   -0.7382 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3408   -2.7799   -0.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1141   -2.1862   -0.2537 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0574   -0.8119   -0.4707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1703   -0.1604   -0.4397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2393    1.1955   -0.6853 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9141    1.9095   -0.9632 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1376    1.2729   -0.9904 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2230   -0.0922   -0.7377 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4778   -2.6118   -1.1670 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6999   -4.2959    1.0021 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7763   -4.7324    0.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4793   -4.0450    0.3481 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2870   -4.6818    0.9384 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3940   -5.7091    1.5814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1048   -2.9807   -0.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0788   -4.1151    0.7582 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4854   -3.4921   -1.5083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0250   -4.6243    1.4500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1913   -4.6747   -1.6303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5410   -5.1459   -2.8809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1836   -4.4313   -4.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4757   -3.2447   -3.8899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1330   -2.7751   -2.6368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3591   -5.9675    1.3352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4495   -6.4675    2.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2088   -5.6317    2.8190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8784   -4.2931    2.9353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7859   -3.7888    2.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7005   -6.3203    3.7553 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.9605   -5.9554   -0.4695 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3160   -7.8202   -1.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3056   -8.2455   -1.9878 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1508   -6.6802   -0.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1233   -7.5318   -2.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9425   -6.3936   -1.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5269   -4.8925   -5.2464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1257   -4.1049   -6.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
  5 10  2  0  0  0  0
  2 11  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
  3 14  2  0  0  0  0
  4 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 15  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 19  1  0  0  0  0
 20 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 20  1  0  0  0  0
 28 31  1  0  0  0  0
 13 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 33  2  0  0  0  0
 36 34  2  0  0  0  0
 32 35  1  0  0  0  0
 37 36  1  0  0  0  0
 37 32  2  0  0  0  0
 23 38  1  0  0  0  0
 38 39  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2023-M1583-s002-mod

>  <DOI>
10.3390/M1583

$$$$

File : molbank-2023-M1582-s002.mol

 36 47  0  0  0  0  0  0  0  0999 V2000
    4.8105    7.7260    1.6441 Fe     0
    2.5574    9.2999    4.0152 O      0
    2.4588   10.7512    2.2771 O      0
    2.1891   10.3526    4.8095 N      0
    0.8752   10.5944    5.0125 N      0
    0.7927   11.5635    5.8641 N      0
    2.9844   11.1336    5.5640 C      0
    4.3585   11.2630    5.7543 C      0
    4.9714   10.7271    5.3042 H      0
    4.7527   12.2304    6.6467 C      0
    5.6614   12.3503    6.8072 H      0
    3.8343   13.0431    7.3235 C      0
    4.1490   13.6853    7.9188 H      0
    2.4861   12.9170    7.1313 C      0
    1.8781   13.4627    7.5753 H      0
    2.0687   11.9419    6.2476 C      0
    2.6266    9.6372    2.6461 C      0
    2.9380    8.4464    1.8741 C      0
    3.2994    8.4524    0.4797 C      0
    3.3438    9.1978   -0.0742 H      0
    3.5719    7.1323    0.1136 C      0
    3.8267    6.8487   -0.7347 H      0
    3.3966    6.2878    1.2517 C      0
    3.5145    5.3660    1.2746 H      0
    3.0134    7.1033    2.3344 C      0
    2.8400    6.8131    3.2013 H      0
    6.5127    6.7436    2.2188 C      0
    6.6144    5.8229    2.3021 H      0
    6.7636    7.5081    1.0759 C      0
    7.0658    7.1721    0.2628 H      0
    6.4936    8.8395    1.3381 C      0
    6.5652    9.5445    0.7360 H      0
    6.0899    8.9293    2.6878 C      0
    5.8697    9.7092    3.1439 H      0
    6.0801    7.6293    3.2170 C      0
    5.8287    7.3948    4.0809 H      0
  1 18  1
  1 19  1
  1 21  1
  1 23  1
  1 25  1
  1 27  1
  1 29  1
  1 31  1
  1 33  1
  1 35  1
  2  4  1
  2 17  1
  3 17  1
  4  5  1
  4  7  1
  5  6  1
  6 16  1
  7  8  1
  7 16  1
  8  9  1
  8 10  1
 10 11  1
 10 12  1
 12 13  1
 12 14  1
 14 15  1
 14 16  1
 17 18  1
 18 19  1
 18 25  1
 19 20  1
 19 21  1
 21 22  1
 21 23  1
 23 24  1
 23 25  1
 25 26  1
 27 28  1
 27 29  1
 27 35  1
 29 30  1
 29 31  1
 31 32  1
 31 33  1
 33 34  1
 33 35  1
 35 36  1
M  END
>  <MOL_ID>
molbank-2023-M1582-s002

>  <DOI>
10.3390/M1582

$$$$

File : molbank-2023-M1582-s002-mod.mol

 36 47  0  0  0  0  0  0  0  0999 V2000
    4.8105    7.7260    1.6441 Fe     0
    2.5574    9.2999    4.0152 O      0
    2.4588   10.7512    2.2771 O      0
    2.1891   10.3526    4.8095 N      0
    0.8752   10.5944    5.0125 N      0
    0.7927   11.5635    5.8641 N      0
    2.9844   11.1336    5.5640 C      0
    4.3585   11.2630    5.7543 C      0
    4.9714   10.7271    5.3042 H      0
    4.7527   12.2304    6.6467 C      0
    5.6614   12.3503    6.8072 H      0
    3.8343   13.0431    7.3235 C      0
    4.1490   13.6853    7.9188 H      0
    2.4861   12.9170    7.1313 C      0
    1.8781   13.4627    7.5753 H      0
    2.0687   11.9419    6.2476 C      0
    2.6266    9.6372    2.6461 C      0
    2.9380    8.4464    1.8741 C      0
    3.2994    8.4524    0.4797 C      0
    3.3438    9.1978   -0.0742 H      0
    3.5719    7.1323    0.1136 C      0
    3.8267    6.8487   -0.7347 H      0
    3.3966    6.2878    1.2517 C      0
    3.5145    5.3660    1.2746 H      0
    3.0134    7.1033    2.3344 C      0
    2.8400    6.8131    3.2013 H      0
    6.5127    6.7436    2.2188 C      0
    6.6144    5.8229    2.3021 H      0
    6.7636    7.5081    1.0759 C      0
    7.0658    7.1721    0.2628 H      0
    6.4936    8.8395    1.3381 C      0
    6.5652    9.5445    0.7360 H      0
    6.0899    8.9293    2.6878 C      0
    5.8697    9.7092    3.1439 H      0
    6.0801    7.6293    3.2170 C      0
    5.8287    7.3948    4.0809 H      0
  1 18  1
  1 19  1
  1 21  1
  1 23  1
  1 25  1
  1 27  1
  1 29  1
  1 31  1
  1 33  1
  1 35  1
  2  4  1
  2 17  1
  3 17  1
  4  5  1
  4  7  1
  5  6  1
  6 16  1
  7  8  1
  7 16  1
  8  9  1
  8 10  1
 10 11  1
 10 12  1
 12 13  1
 12 14  1
 14 15  1
 14 16  1
 17 18  1
 18 19  1
 18 25  1
 19 20  1
 19 21  1
 21 22  1
 21 23  1
 23 24  1
 23 25  1
 25 26  1
 27 28  1
 27 29  1
 27 35  1
 29 30  1
 29 31  1
 31 32  1
 31 33  1
 33 34  1
 33 35  1
 35 36  1
M  END
>  <MOL_ID>
molbank-2023-M1582-s002-mod

>  <DOI>
10.3390/M1582

$$$$

File : molbank-2023-M1581-s002.mol

 38 40  0  0  0  0  0  0  0  0999 V2000
    0.1631    0.3868   11.9616 C      0
    0.1537   -0.4039   11.3659 H      0
   -0.5980    0.3157   12.5907 H      0
    0.0525    1.6603   11.1456 C      0
    1.0826    3.9217   10.9487 C      0
    0.8318    3.9189    9.9807 H      0
    2.4854    4.4837   11.0919 C      0
    3.3950    3.9135   11.9180 C      0
    2.0670    2.0775   12.2851 C      0
    0.0466    4.7204   11.7236 C      0
   -1.1397    5.1247   11.1195 C      0
   -1.2824    4.9428   10.1980 H      0
   -2.1209    5.7928   11.8485 C      0
   -2.9304    6.0682   11.4348 H      0
   -1.8893    6.0464   13.1910 C      0
   -0.7000    5.6948   13.8121 C      0
   -0.5491    5.9030   14.7266 H      0
    0.2672    5.0294   13.0642 C      0
    1.0884    4.7828   13.4732 H      0
    2.7607    5.7088   10.3118 C      0
    1.7455    7.3484    8.9145 C      0
    2.4764    7.2565    8.2530 H      0
    1.9404    8.1272    9.4936 H      0
    0.4276    7.5347    8.2144 C      0
    0.2245    6.7368    7.6827 H      0
    0.4785    8.3158    7.6247 H      0
   -0.2788    7.6727    8.8793 H      0
    4.7654    4.4479   12.2141 C      0
    5.4205    4.0067   11.6340 H      0
    4.9889    4.2722   13.1520 H      0
    4.7818    5.4139   12.0498 H      0
   -3.2236    6.9235   14.2150 Br     0
    1.0843    2.5327   11.4462 N      0
    3.1495    2.6981   12.5896 N      0
   -0.8272    1.9075   10.3609 O      0
    3.8302    6.2629   10.1827 O      0
    1.6333    6.1401    9.7140 O      0
    1.7256    0.4657   12.8742 S      0
  1  2  1
  1  3  1
  1  4  1
  1 38  1
  4 33  1
  4 35  1
  5  6  1
  5  7  1
  5 10  1
  5 33  1
  7  8  1
  7 20  1
  8 28  1
  8 34  1
  9 33  1
  9 34  1
  9 38  1
 10 11  1
 10 18  1
 11 12  1
 11 13  1
 13 14  1
 13 15  1
 15 16  1
 15 32  1
 16 17  1
 16 18  1
 18 19  1
 20 36  1
 20 37  1
 21 22  1
 21 23  1
 21 24  1
 21 37  1
 24 25  1
 24 26  1
 24 27  1
 28 29  1
 28 30  1
 28 31  1
M  END
>  <MOL_ID>
molbank-2023-M1581-s002

>  <DOI>
10.3390/M1581

$$$$

File : molbank-2023-M1581-s002-mod.mol

 38 40  0  0  0  0  0  0  0  0999 V2000
   -2.6727    8.2676    0.2855 C      0
   -3.2373    9.0862    0.7318 H      0
   -2.0011    8.6424   -0.4869 H      0
   -1.8812    7.4968    1.3691 C      0
   -1.8619    5.3248    2.5730 C      0
   -0.8245    5.5235    2.8421 H      0
   -2.0383    3.8329    2.2493 C      0
   -3.4542    3.5733    1.7340 C      0
   -3.6433    5.8566    1.0305 C      0
   -2.7819    5.7152    3.7315 C      0
   -2.1737    5.2339    5.0503 C      0
   -2.0618    4.1500    5.0246 H      0
   -3.0937    5.6244    6.2088 C      0
   -4.0706    5.1615    6.0688 H      0
   -3.2507    7.1459    6.2448 C      0
   -3.8589    7.6272    4.9260 C      0
   -4.8358    7.1643    4.7860 H      0
   -2.9389    7.2367    3.7675 C      0
   -1.9621    7.6996    3.9074 H      0
   -1.0255    3.4231    1.1782 C      0
    1.3167    3.0564    0.8246 C      0
    1.2942    3.6387   -0.0965 H      0
    1.1428    2.0053    0.5943 H      0
    2.6839    3.2125    1.4935 C      0
    2.7063    2.6302    2.4146 H      0
    3.4615    2.8550    0.8185 H      0
    2.8578    4.2636    1.7238 H      0
   -3.5651    2.1180    1.2747 C      0
   -3.2486    1.4572    2.0817 H      0
   -4.5994    1.8985    1.0098 H      0
   -2.9263    1.9617    0.4054 H      0
   -4.4329    7.6476    7.7334 Br     0
   -2.2168    6.0862    1.3842 N      0
   -3.7667    4.4599    0.6027 N      0
   -0.4826    7.6395    1.1134 O      0
   -1.1524    4.2871    0.0471 O      0
    0.2972    3.5251    1.7095 O      0
   -3.8102    6.9941   -0.4009 S      0
  1  2  1
  1  3  1
  1  4  1
  1 38  1
  4 33  1
  4 35  1
  5  6  1
  5  7  1
  5 10  1
  5 33  1
  7  8  1
  7 20  1
  8 28  1
  8 34  1
  9 33  1
  9 34  1
  9 38  1
 10 11  1
 10 18  1
 11 12  1
 11 13  1
 13 14  1
 13 15  1
 15 16  1
 15 32  1
 16 17  1
 16 18  1
 18 19  1
 20 36  1
 20 37  1
 21 22  1
 21 23  1
 21 24  1
 21 37  1
 24 25  1
 24 26  1
 24 27  1
 28 29  1
 28 30  1
 28 31  1
M  END
>  <MOL_ID>
molbank-2023-M1581-s002-mod

>  <DOI>
10.3390/M1581

$$$$

File : molbank-2023-M1578-s002.mol

 27 29  0  0  0  0            999 V2000
   -1.0608    1.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7753    0.7308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7753   -0.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0608   -0.5068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3464   -0.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3464    0.7308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4898    1.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3681    1.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0608   -1.3318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3463   -1.7443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3463   -2.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3681   -2.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3681   -3.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3681   -4.6318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0608    1.9683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3934    2.4532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6483    3.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4733    3.2378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7282    2.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2358    3.9523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4904    2.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9582    3.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6227    4.6589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1076    5.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9281    5.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2637    4.4864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7787    3.8190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  3  0  0  0  0
  1 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 17 20  2  0  0  0  0
 19 21  2  0  0  0  0
 18 22  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  2  0  0  0  0
M  END
>  <MOL_ID>
molbank-2023-M1578-s002

>  <DOI>
10.3390/M1578

$$$$

File : molbank-2023-M1578-s002-mod.mol

 27 29  0  0  0  0            999 V2000
   -1.8239   -4.5985   -0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9361   -3.7675    0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7730   -2.3963    0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4984   -1.8490    0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3869   -2.6786   -0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5485   -4.0501   -0.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3209   -4.3619    0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6593   -4.9513   -0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3386   -0.4987    0.0122 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0187    1.5258    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4167    2.0553   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3967    3.5272    0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3808    4.7011    0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9887   -5.9901   -0.0130 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0970   -6.8118   -1.1454 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2424   -8.0775   -0.7031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2273   -8.0604    0.6426 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0673   -6.7934    1.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3658   -9.0651   -1.4007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0071   -6.4341    2.2271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3530   -9.1849    1.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5081  -10.4462    0.9117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6312  -11.5521    1.7298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6002  -11.4039    3.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4460  -10.1489    3.6638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3170   -9.0398    2.8507 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  3  0  0  0  0
  1 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 17 20  2  0  0  0  0
 19 21  2  0  0  0  0
 18 22  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  2  0  0  0  0
M  END
>  <MOL_ID>
molbank-2023-M1578-s002-mod

>  <DOI>
10.3390/M1578

$$$$

File : molbank-2023-M1577-s004.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 44 54 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C -1.033845 3.089984 0.000000 0
M  V30 2 C -1.033845 2.264984 0.000000 0
M  V30 3 C -0.319374 1.852484 0.000000 0
M  V30 4 C 0.395097 2.264984 0.000000 0
M  V30 5 C 0.395097 3.089984 0.000000 0
M  V30 6 C -0.319374 3.502484 0.000000 0
M  V30 7 C -1.748316 1.852484 0.000000 0
M  V30 8 N -1.748316 1.027484 0.000000 0
M  V30 9 C -2.462787 0.614984 0.000000 0
M  V30 10 C -2.875287 -0.099487 0.000000 0
M  V30 11 C -2.462787 -0.813958 0.000000 0
M  V30 12 N -1.665898 -1.027484 0.000000 0
M  V30 13 C -1.665898 -1.852484 0.000000 0
M  V30 14 C -0.951427 -2.264984 0.000000 0
M  V30 15 C -3.589758 -0.511987 0.000000 0
M  V30 16 C -3.589758 0.313013 0.000000 0
M  V30 17 O -0.319374 1.027484 0.000000 0
M  V30 18 O 1.109568 1.852484 0.000000 0
M  V30 19 C 1.824039 2.264984 0.000000 0
M  V30 20 C -0.951427 -3.089984 0.000000 0
M  V30 21 C -0.236956 -3.502484 0.000000 0
M  V30 22 C 0.477514 -3.089984 0.000000 0
M  V30 23 C 0.477514 -2.264984 0.000000 0
M  V30 24 C -0.236956 -1.852484 0.000000 0
M  V30 25 O -0.236956 -1.027484 0.000000 0
M  V30 26 O 1.191985 -1.852484 0.000000 0
M  V30 27 C 1.906457 -2.264984 0.000000 0
M  V30 28 Cu -0.965442 0.004200 0.000000 0
M  V30 29 P^r 1.133417 -0.039986 0.000000 0
M  V30 30 O 1.674702 1.108863 0.000000 0
M  V30 31 O 1.984007 0.810604 0.000000 0
M  V30 32 O 2.050287 0.291412 0.000000 0
M  V30 33 O 2.094473 -0.305106 0.000000 0
M  V30 34 O 1.895634 -0.658598 0.000000 0
M  V30 35 O 1.520049 -0.912670 0.000000 0
M  V30 36 N 2.389172 1.521363 0.000000 0
M  V30 37 N 2.764758 -0.121088 0.000000 0
M  V30 38 N 2.109159 -1.455486 0.000000 0
M  V30 39 O 2.521659 -2.169956 0.000000 0
M  V30 40 O 2.972536 2.104726 0.000000 0
M  V30 41 O 3.589758 -0.121088 0.000000 0
M  V30 42 O -1.683473 -0.028940 0.000000 0
M  V30 43 C -2.397945 -0.441440 0.000000 0
M  V30 44 H -2.480362 0.184586 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 2 3 4
M  V30 4 1 4 5
M  V30 5 2 5 6
M  V30 6 1 6 1
M  V30 7 1 2 7
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 2 12 13
M  V30 13 1 13 14
M  V30 14 1 10 15
M  V30 15 1 10 16
M  V30 16 1 3 17
M  V30 17 1 4 18
M  V30 18 1 18 19
M  V30 19 2 14 20
M  V30 20 1 20 21
M  V30 21 2 21 22
M  V30 22 1 22 23
M  V30 23 2 23 24
M  V30 24 1 24 14
M  V30 25 1 24 25
M  V30 26 1 23 26
M  V30 27 1 26 27
M  V30 28 1 28 8
M  V30 29 1 28 12
M  V30 30 1 28 25
M  V30 31 1 29 17
M  V30 32 1 29 25
M  V30 33 1 29 18
M  V30 34 1 29 26
M  V30 35 1 17 28
M  V30 36 2 8 7
M  V30 37 1 30 29
M  V30 38 1 31 29
M  V30 39 1 32 29
M  V30 40 1 33 29
M  V30 41 1 34 29
M  V30 42 1 35 29
M  V30 43 1 30 36
M  V30 44 1 36 31
M  V30 45 1 32 37
M  V30 46 1 33 37
M  V30 47 1 34 38
M  V30 48 1 35 38
M  V30 49 2 38 39
M  V30 50 2 36 40
M  V30 51 2 37 41
M  V30 52 1 42 28
M  V30 53 1 42 43
M  V30 54 1 42 44
M  V30 END BOND
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2023-M1577-s004

>  <DOI>
10.3390/M1577

$$$$

File : molbank-2023-M1577-s004-mod.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 44 54 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C -1.033845 3.089984 0.000000 0
M  V30 2 C -1.033845 2.264984 0.000000 0
M  V30 3 C -0.319374 1.852484 0.000000 0
M  V30 4 C 0.395097 2.264984 0.000000 0
M  V30 5 C 0.395097 3.089984 0.000000 0
M  V30 6 C -0.319374 3.502484 0.000000 0
M  V30 7 C -1.748316 1.852484 0.000000 0
M  V30 8 N -1.748316 1.027484 0.000000 0
M  V30 9 C -2.462787 0.614984 0.000000 0
M  V30 10 C -2.875287 -0.099487 0.000000 0
M  V30 11 C -2.462787 -0.813958 0.000000 0
M  V30 12 N -1.665898 -1.027484 0.000000 0
M  V30 13 C -1.665898 -1.852484 0.000000 0
M  V30 14 C -0.951427 -2.264984 0.000000 0
M  V30 15 C -3.589758 -0.511987 0.000000 0
M  V30 16 C -3.589758 0.313013 0.000000 0
M  V30 17 O -0.319374 1.027484 0.000000 0
M  V30 18 O 1.109568 1.852484 0.000000 0
M  V30 19 C 1.824039 2.264984 0.000000 0
M  V30 20 C -0.951427 -3.089984 0.000000 0
M  V30 21 C -0.236956 -3.502484 0.000000 0
M  V30 22 C 0.477514 -3.089984 0.000000 0
M  V30 23 C 0.477514 -2.264984 0.000000 0
M  V30 24 C -0.236956 -1.852484 0.000000 0
M  V30 25 O -0.236956 -1.027484 0.000000 0
M  V30 26 O 1.191985 -1.852484 0.000000 0
M  V30 27 C 1.906457 -2.264984 0.000000 0
M  V30 28 Cu -0.965442 0.004200 0.000000 0
M  V30 29 P^r 1.133417 -0.039986 0.000000 0
M  V30 30 O 1.674702 1.108863 0.000000 0
M  V30 31 O 1.984007 0.810604 0.000000 0
M  V30 32 O 2.050287 0.291412 0.000000 0
M  V30 33 O 2.094473 -0.305106 0.000000 0
M  V30 34 O 1.895634 -0.658598 0.000000 0
M  V30 35 O 1.520049 -0.912670 0.000000 0
M  V30 36 N 2.389172 1.521363 0.000000 0
M  V30 37 N 2.764758 -0.121088 0.000000 0
M  V30 38 N 2.109159 -1.455486 0.000000 0
M  V30 39 O 2.521659 -2.169956 0.000000 0
M  V30 40 O 2.972536 2.104726 0.000000 0
M  V30 41 O 3.589758 -0.121088 0.000000 0
M  V30 42 O -1.683473 -0.028940 0.000000 0
M  V30 43 C -2.397945 -0.441440 0.000000 0
M  V30 44 H -2.480362 0.184586 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 2 3 4
M  V30 4 1 4 5
M  V30 5 2 5 6
M  V30 6 1 6 1
M  V30 7 1 2 7
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 2 12 13
M  V30 13 1 13 14
M  V30 14 1 10 15
M  V30 15 1 10 16
M  V30 16 1 3 17
M  V30 17 1 4 18
M  V30 18 1 18 19
M  V30 19 2 14 20
M  V30 20 1 20 21
M  V30 21 2 21 22
M  V30 22 1 22 23
M  V30 23 2 23 24
M  V30 24 1 24 14
M  V30 25 1 24 25
M  V30 26 1 23 26
M  V30 27 1 26 27
M  V30 28 1 28 8
M  V30 29 1 28 12
M  V30 30 1 28 25
M  V30 31 1 29 17
M  V30 32 1 29 25
M  V30 33 1 29 18
M  V30 34 1 29 26
M  V30 35 1 17 28
M  V30 36 2 8 7
M  V30 37 1 30 29
M  V30 38 1 31 29
M  V30 39 1 32 29
M  V30 40 1 33 29
M  V30 41 1 34 29
M  V30 42 1 35 29
M  V30 43 1 30 36
M  V30 44 1 36 31
M  V30 45 1 32 37
M  V30 46 1 33 37
M  V30 47 1 34 38
M  V30 48 1 35 38
M  V30 49 2 38 39
M  V30 50 2 36 40
M  V30 51 2 37 41
M  V30 52 1 42 28
M  V30 53 1 42 43
M  V30 54 1 42 44
M  V30 END BOND
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2023-M1577-s004-mod

>  <DOI>
10.3390/M1577

$$$$

File : molbank-2023-M1577-s003.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 44 54 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C -1.033845 3.089984 0.000000 0
M  V30 2 C -1.033845 2.264984 0.000000 0
M  V30 3 C -0.319374 1.852484 0.000000 0
M  V30 4 C 0.395097 2.264984 0.000000 0
M  V30 5 C 0.395097 3.089984 0.000000 0
M  V30 6 C -0.319374 3.502484 0.000000 0
M  V30 7 C -1.748316 1.852484 0.000000 0
M  V30 8 N -1.748316 1.027484 0.000000 0
M  V30 9 C -2.462787 0.614984 0.000000 0
M  V30 10 C -2.875287 -0.099487 0.000000 0
M  V30 11 C -2.462787 -0.813958 0.000000 0
M  V30 12 N -1.665898 -1.027484 0.000000 0
M  V30 13 C -1.665898 -1.852484 0.000000 0
M  V30 14 C -0.951427 -2.264984 0.000000 0
M  V30 15 C -3.589758 -0.511987 0.000000 0
M  V30 16 C -3.589758 0.313013 0.000000 0
M  V30 17 O -0.319374 1.027484 0.000000 0
M  V30 18 O 1.109568 1.852484 0.000000 0
M  V30 19 C 1.824039 2.264984 0.000000 0
M  V30 20 C -0.951427 -3.089984 0.000000 0
M  V30 21 C -0.236956 -3.502484 0.000000 0
M  V30 22 C 0.477514 -3.089984 0.000000 0
M  V30 23 C 0.477514 -2.264984 0.000000 0
M  V30 24 C -0.236956 -1.852484 0.000000 0
M  V30 25 O -0.236956 -1.027484 0.000000 0
M  V30 26 O 1.191985 -1.852484 0.000000 0
M  V30 27 C 1.906457 -2.264984 0.000000 0
M  V30 28 Cu -0.965442 0.004200 0.000000 0
M  V30 29 Nd 1.133417 -0.039986 0.000000 0
M  V30 30 O 1.674702 1.108863 0.000000 0
M  V30 31 O 1.984007 0.810604 0.000000 0
M  V30 32 O 2.050287 0.291412 0.000000 0
M  V30 33 O 2.094473 -0.305106 0.000000 0
M  V30 34 O 1.895634 -0.658598 0.000000 0
M  V30 35 O 1.520049 -0.912670 0.000000 0
M  V30 36 N 2.389172 1.521363 0.000000 0
M  V30 37 N 2.764758 -0.121088 0.000000 0
M  V30 38 N 2.109159 -1.455486 0.000000 0
M  V30 39 O 2.521659 -2.169956 0.000000 0
M  V30 40 O 2.972536 2.104726 0.000000 0
M  V30 41 O 3.589758 -0.121088 0.000000 0
M  V30 42 O -1.683473 -0.028940 0.000000 0
M  V30 43 C -2.397945 -0.441440 0.000000 0
M  V30 44 H -2.480362 0.184586 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 2 3 4
M  V30 4 1 4 5
M  V30 5 2 5 6
M  V30 6 1 6 1
M  V30 7 1 2 7
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 2 12 13
M  V30 13 1 13 14
M  V30 14 1 10 15
M  V30 15 1 10 16
M  V30 16 1 3 17
M  V30 17 1 4 18
M  V30 18 1 18 19
M  V30 19 2 14 20
M  V30 20 1 20 21
M  V30 21 2 21 22
M  V30 22 1 22 23
M  V30 23 2 23 24
M  V30 24 1 24 14
M  V30 25 1 24 25
M  V30 26 1 23 26
M  V30 27 1 26 27
M  V30 28 1 28 8
M  V30 29 1 28 12
M  V30 30 1 28 25
M  V30 31 1 29 17
M  V30 32 1 29 25
M  V30 33 1 29 18
M  V30 34 1 29 26
M  V30 35 1 17 28
M  V30 36 2 8 7
M  V30 37 1 30 29
M  V30 38 1 31 29
M  V30 39 1 32 29
M  V30 40 1 33 29
M  V30 41 1 34 29
M  V30 42 1 35 29
M  V30 43 1 30 36
M  V30 44 1 36 31
M  V30 45 1 32 37
M  V30 46 1 33 37
M  V30 47 1 34 38
M  V30 48 1 35 38
M  V30 49 2 38 39
M  V30 50 2 36 40
M  V30 51 2 37 41
M  V30 52 1 42 28
M  V30 53 1 42 43
M  V30 54 1 42 44
M  V30 END BOND
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2023-M1577-s003

>  <DOI>
10.3390/M1577

$$$$

File : molbank-2023-M1577-s003-mod.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 44 54 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C -1.033845 3.089984 0.000000 0
M  V30 2 C -1.033845 2.264984 0.000000 0
M  V30 3 C -0.319374 1.852484 0.000000 0
M  V30 4 C 0.395097 2.264984 0.000000 0
M  V30 5 C 0.395097 3.089984 0.000000 0
M  V30 6 C -0.319374 3.502484 0.000000 0
M  V30 7 C -1.748316 1.852484 0.000000 0
M  V30 8 N -1.748316 1.027484 0.000000 0
M  V30 9 C -2.462787 0.614984 0.000000 0
M  V30 10 C -2.875287 -0.099487 0.000000 0
M  V30 11 C -2.462787 -0.813958 0.000000 0
M  V30 12 N -1.665898 -1.027484 0.000000 0
M  V30 13 C -1.665898 -1.852484 0.000000 0
M  V30 14 C -0.951427 -2.264984 0.000000 0
M  V30 15 C -3.589758 -0.511987 0.000000 0
M  V30 16 C -3.589758 0.313013 0.000000 0
M  V30 17 O -0.319374 1.027484 0.000000 0
M  V30 18 O 1.109568 1.852484 0.000000 0
M  V30 19 C 1.824039 2.264984 0.000000 0
M  V30 20 C -0.951427 -3.089984 0.000000 0
M  V30 21 C -0.236956 -3.502484 0.000000 0
M  V30 22 C 0.477514 -3.089984 0.000000 0
M  V30 23 C 0.477514 -2.264984 0.000000 0
M  V30 24 C -0.236956 -1.852484 0.000000 0
M  V30 25 O -0.236956 -1.027484 0.000000 0
M  V30 26 O 1.191985 -1.852484 0.000000 0
M  V30 27 C 1.906457 -2.264984 0.000000 0
M  V30 28 Cu -0.965442 0.004200 0.000000 0
M  V30 29 Nd 1.133417 -0.039986 0.000000 0
M  V30 30 O 1.674702 1.108863 0.000000 0
M  V30 31 O 1.984007 0.810604 0.000000 0
M  V30 32 O 2.050287 0.291412 0.000000 0
M  V30 33 O 2.094473 -0.305106 0.000000 0
M  V30 34 O 1.895634 -0.658598 0.000000 0
M  V30 35 O 1.520049 -0.912670 0.000000 0
M  V30 36 N 2.389172 1.521363 0.000000 0
M  V30 37 N 2.764758 -0.121088 0.000000 0
M  V30 38 N 2.109159 -1.455486 0.000000 0
M  V30 39 O 2.521659 -2.169956 0.000000 0
M  V30 40 O 2.972536 2.104726 0.000000 0
M  V30 41 O 3.589758 -0.121088 0.000000 0
M  V30 42 O -1.683473 -0.028940 0.000000 0
M  V30 43 C -2.397945 -0.441440 0.000000 0
M  V30 44 H -2.480362 0.184586 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 2 3 4
M  V30 4 1 4 5
M  V30 5 2 5 6
M  V30 6 1 6 1
M  V30 7 1 2 7
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 2 12 13
M  V30 13 1 13 14
M  V30 14 1 10 15
M  V30 15 1 10 16
M  V30 16 1 3 17
M  V30 17 1 4 18
M  V30 18 1 18 19
M  V30 19 2 14 20
M  V30 20 1 20 21
M  V30 21 2 21 22
M  V30 22 1 22 23
M  V30 23 2 23 24
M  V30 24 1 24 14
M  V30 25 1 24 25
M  V30 26 1 23 26
M  V30 27 1 26 27
M  V30 28 1 28 8
M  V30 29 1 28 12
M  V30 30 1 28 25
M  V30 31 1 29 17
M  V30 32 1 29 25
M  V30 33 1 29 18
M  V30 34 1 29 26
M  V30 35 1 17 28
M  V30 36 2 8 7
M  V30 37 1 30 29
M  V30 38 1 31 29
M  V30 39 1 32 29
M  V30 40 1 33 29
M  V30 41 1 34 29
M  V30 42 1 35 29
M  V30 43 1 30 36
M  V30 44 1 36 31
M  V30 45 1 32 37
M  V30 46 1 33 37
M  V30 47 1 34 38
M  V30 48 1 35 38
M  V30 49 2 38 39
M  V30 50 2 36 40
M  V30 51 2 37 41
M  V30 52 1 42 28
M  V30 53 1 42 43
M  V30 54 1 42 44
M  V30 END BOND
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2023-M1577-s003-mod

>  <DOI>
10.3390/M1577

$$$$

File : molbank-2023-M1577-s002.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 44 54 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C -1.033845 3.089984 0.000000 0
M  V30 2 C -1.033845 2.264984 0.000000 0
M  V30 3 C -0.319374 1.852484 0.000000 0
M  V30 4 C 0.395097 2.264984 0.000000 0
M  V30 5 C 0.395097 3.089984 0.000000 0
M  V30 6 C -0.319374 3.502484 0.000000 0
M  V30 7 C -1.748316 1.852484 0.000000 0
M  V30 8 N -1.748316 1.027484 0.000000 0
M  V30 9 C -2.462787 0.614984 0.000000 0
M  V30 10 C -2.875287 -0.099487 0.000000 0
M  V30 11 C -2.462787 -0.813958 0.000000 0
M  V30 12 N -1.665898 -1.027484 0.000000 0
M  V30 13 C -1.665898 -1.852484 0.000000 0
M  V30 14 C -0.951427 -2.264984 0.000000 0
M  V30 15 C -3.589758 -0.511987 0.000000 0
M  V30 16 C -3.589758 0.313013 0.000000 0
M  V30 17 O -0.319374 1.027484 0.000000 0
M  V30 18 O 1.109568 1.852484 0.000000 0
M  V30 19 C 1.824039 2.264984 0.000000 0
M  V30 20 C -0.951427 -3.089984 0.000000 0
M  V30 21 C -0.236956 -3.502484 0.000000 0
M  V30 22 C 0.477514 -3.089984 0.000000 0
M  V30 23 C 0.477514 -2.264984 0.000000 0
M  V30 24 C -0.236956 -1.852484 0.000000 0
M  V30 25 O -0.236956 -1.027484 0.000000 0
M  V30 26 O 1.191985 -1.852484 0.000000 0
M  V30 27 C 1.906457 -2.264984 0.000000 0
M  V30 28 Cu -0.965442 0.004200 0.000000 0
M  V30 29 Ce 1.133417 -0.039986 0.000000 0
M  V30 30 O 1.674702 1.108863 0.000000 0
M  V30 31 O 1.984007 0.810604 0.000000 0
M  V30 32 O 2.050287 0.291412 0.000000 0
M  V30 33 O 2.094473 -0.305106 0.000000 0
M  V30 34 O 1.895634 -0.658598 0.000000 0
M  V30 35 O 1.520049 -0.912670 0.000000 0
M  V30 36 N 2.389172 1.521363 0.000000 0
M  V30 37 N 2.764758 -0.121088 0.000000 0
M  V30 38 N 2.109159 -1.455486 0.000000 0
M  V30 39 O 2.521659 -2.169956 0.000000 0
M  V30 40 O 2.972536 2.104726 0.000000 0
M  V30 41 O 3.589758 -0.121088 0.000000 0
M  V30 42 O -1.683473 -0.028940 0.000000 0
M  V30 43 C -2.397945 -0.441440 0.000000 0
M  V30 44 H -2.480362 0.184586 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 2 3 4
M  V30 4 1 4 5
M  V30 5 2 5 6
M  V30 6 1 6 1
M  V30 7 1 2 7
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 2 12 13
M  V30 13 1 13 14
M  V30 14 1 10 15
M  V30 15 1 10 16
M  V30 16 1 3 17
M  V30 17 1 4 18
M  V30 18 1 18 19
M  V30 19 2 14 20
M  V30 20 1 20 21
M  V30 21 2 21 22
M  V30 22 1 22 23
M  V30 23 2 23 24
M  V30 24 1 24 14
M  V30 25 1 24 25
M  V30 26 1 23 26
M  V30 27 1 26 27
M  V30 28 1 28 8
M  V30 29 1 28 12
M  V30 30 1 28 25
M  V30 31 1 29 17
M  V30 32 1 29 25
M  V30 33 1 29 18
M  V30 34 1 29 26
M  V30 35 1 17 28
M  V30 36 2 8 7
M  V30 37 1 30 29
M  V30 38 1 31 29
M  V30 39 1 32 29
M  V30 40 1 33 29
M  V30 41 1 34 29
M  V30 42 1 35 29
M  V30 43 1 30 36
M  V30 44 1 36 31
M  V30 45 1 32 37
M  V30 46 1 33 37
M  V30 47 1 34 38
M  V30 48 1 35 38
M  V30 49 2 38 39
M  V30 50 2 36 40
M  V30 51 2 37 41
M  V30 52 1 42 28
M  V30 53 1 42 43
M  V30 54 1 42 44
M  V30 END BOND
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2023-M1577-s002

>  <DOI>
10.3390/M1577

$$$$

File : molbank-2023-M1577-s002-mod.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 44 54 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C -1.033845 3.089984 0.000000 0
M  V30 2 C -1.033845 2.264984 0.000000 0
M  V30 3 C -0.319374 1.852484 0.000000 0
M  V30 4 C 0.395097 2.264984 0.000000 0
M  V30 5 C 0.395097 3.089984 0.000000 0
M  V30 6 C -0.319374 3.502484 0.000000 0
M  V30 7 C -1.748316 1.852484 0.000000 0
M  V30 8 N -1.748316 1.027484 0.000000 0
M  V30 9 C -2.462787 0.614984 0.000000 0
M  V30 10 C -2.875287 -0.099487 0.000000 0
M  V30 11 C -2.462787 -0.813958 0.000000 0
M  V30 12 N -1.665898 -1.027484 0.000000 0
M  V30 13 C -1.665898 -1.852484 0.000000 0
M  V30 14 C -0.951427 -2.264984 0.000000 0
M  V30 15 C -3.589758 -0.511987 0.000000 0
M  V30 16 C -3.589758 0.313013 0.000000 0
M  V30 17 O -0.319374 1.027484 0.000000 0
M  V30 18 O 1.109568 1.852484 0.000000 0
M  V30 19 C 1.824039 2.264984 0.000000 0
M  V30 20 C -0.951427 -3.089984 0.000000 0
M  V30 21 C -0.236956 -3.502484 0.000000 0
M  V30 22 C 0.477514 -3.089984 0.000000 0
M  V30 23 C 0.477514 -2.264984 0.000000 0
M  V30 24 C -0.236956 -1.852484 0.000000 0
M  V30 25 O -0.236956 -1.027484 0.000000 0
M  V30 26 O 1.191985 -1.852484 0.000000 0
M  V30 27 C 1.906457 -2.264984 0.000000 0
M  V30 28 Cu -0.965442 0.004200 0.000000 0
M  V30 29 Ce 1.133417 -0.039986 0.000000 0
M  V30 30 O 1.674702 1.108863 0.000000 0
M  V30 31 O 1.984007 0.810604 0.000000 0
M  V30 32 O 2.050287 0.291412 0.000000 0
M  V30 33 O 2.094473 -0.305106 0.000000 0
M  V30 34 O 1.895634 -0.658598 0.000000 0
M  V30 35 O 1.520049 -0.912670 0.000000 0
M  V30 36 N 2.389172 1.521363 0.000000 0
M  V30 37 N 2.764758 -0.121088 0.000000 0
M  V30 38 N 2.109159 -1.455486 0.000000 0
M  V30 39 O 2.521659 -2.169956 0.000000 0
M  V30 40 O 2.972536 2.104726 0.000000 0
M  V30 41 O 3.589758 -0.121088 0.000000 0
M  V30 42 O -1.683473 -0.028940 0.000000 0
M  V30 43 C -2.397945 -0.441440 0.000000 0
M  V30 44 H -2.480362 0.184586 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 2 3 4
M  V30 4 1 4 5
M  V30 5 2 5 6
M  V30 6 1 6 1
M  V30 7 1 2 7
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 2 12 13
M  V30 13 1 13 14
M  V30 14 1 10 15
M  V30 15 1 10 16
M  V30 16 1 3 17
M  V30 17 1 4 18
M  V30 18 1 18 19
M  V30 19 2 14 20
M  V30 20 1 20 21
M  V30 21 2 21 22
M  V30 22 1 22 23
M  V30 23 2 23 24
M  V30 24 1 24 14
M  V30 25 1 24 25
M  V30 26 1 23 26
M  V30 27 1 26 27
M  V30 28 1 28 8
M  V30 29 1 28 12
M  V30 30 1 28 25
M  V30 31 1 29 17
M  V30 32 1 29 25
M  V30 33 1 29 18
M  V30 34 1 29 26
M  V30 35 1 17 28
M  V30 36 2 8 7
M  V30 37 1 30 29
M  V30 38 1 31 29
M  V30 39 1 32 29
M  V30 40 1 33 29
M  V30 41 1 34 29
M  V30 42 1 35 29
M  V30 43 1 30 36
M  V30 44 1 36 31
M  V30 45 1 32 37
M  V30 46 1 33 37
M  V30 47 1 34 38
M  V30 48 1 35 38
M  V30 49 2 38 39
M  V30 50 2 36 40
M  V30 51 2 37 41
M  V30 52 1 42 28
M  V30 53 1 42 43
M  V30 54 1 42 44
M  V30 END BOND
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2023-M1577-s002-mod

>  <DOI>
10.3390/M1577

$$$$

File : molbank-2023-M1576-s002.mol

 54 60  0  0  0  0  0  0  0  0999 V2000
   -0.0532    0.8426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6365    0.2593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0532   -0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5302    0.2593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3552    0.2593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7677   -0.4551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4321   -1.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0452   -1.7608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7598   -1.3483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.5414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1403    0.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8853    0.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4373    1.4693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1824    2.2541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7344    2.8671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4795    3.6517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6726    3.8234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1204    3.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3754    2.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4742   -1.7608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4742   -2.5858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7598   -2.9984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0452   -2.5858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7598   -3.8234    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8191   -1.7608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6476   -0.9539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0532   -1.1491    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.4615    0.2593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8740   -0.4551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6945   -0.5414    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.8660   -1.3483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1516   -1.7608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5385   -1.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9254   -1.7608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7538   -0.9539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1516   -2.5858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8660   -2.9984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5806   -2.5858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5806   -1.7608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8660   -3.8234    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2465    0.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9917    0.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5109    1.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2152    2.2677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4004    2.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1047    3.1669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6239    3.8081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4386    3.6790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7344    2.9089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0532    1.6676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6614    2.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6614    2.0801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7676    2.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4820    2.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 51 52  3  0
 50 51  1  0
 53 54  3  0
 50 53  1  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  1  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  6  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 20  9  1  0
 21 20  2  0
 22 21  1  0
 23 22  2  0
  8 23  1  0
 22 24  1  0
  7 25  1  0
  7 26  1  0
  3 27  1  0
  2 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 29  1  0
 33 34  1  0
 33 35  1  0
 36 32  1  0
 37 36  2  0
 38 37  1  0
 39 38  2  0
 31 39  1  0
 37 40  1  0
 30 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 49 44  1  0
  1 50  2  0
M  CHG  2  27  -1  30   1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  51  52
M  SBL   1  1   2
M  SMT   1 CN
M  SBV   1   2   -0.7146   -0.4125
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  53  54
M  SBL   2  1   4
M  SMT   2 CN
M  SBV   2   4    0.7144   -0.4125
M  END
>  <MOL_ID>
molbank-2023-M1576-s002

>  <DOI>
10.3390/M1576

$$$$

File : molbank-2023-M1576-s002-mod.mol

 54 60  0  0  0  0  0  0  0  0999 V2000
   -5.5177   -0.4264   -3.6456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4870    0.6221   -4.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2401    1.2459   -2.7350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3145    0.2566   -2.3536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5228    0.0143   -1.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1878    0.2054   -1.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4048    0.8234   -2.3929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9692    0.7838   -1.9216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9773    0.2087   -0.6575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2785   -0.1208   -0.2802 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6309   -0.7449    0.9976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9125    0.3429    2.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2805   -0.3088    3.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5579    0.7627    4.3931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8396    1.2576    4.5455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0941    2.2401    5.4840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0666    2.7290    6.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7851    2.2332    6.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5307    1.2503    5.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2312    0.0474    0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4124    0.4553   -0.5630 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4088    1.0277   -1.8242 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2117    1.1909   -2.5028 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5688    1.4253   -2.3913 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8499    2.2675   -2.6324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5726   -0.0055   -3.6679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7204    2.3522   -2.1278 O   0  5  0  0  0  0  0  0  0  0  0  0
   -7.2736    0.8902   -5.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9628    2.1069   -5.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6547    2.5312   -6.2631 N   0  3  0  0  0  0  0  0  0  0  0  0
   -9.2236    3.7516   -6.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9001    4.2432   -4.8026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0387    3.1764   -4.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7041    2.6286   -2.9015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6455    3.7245   -3.8501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3571    5.4666   -4.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1521    6.2341   -5.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4824    5.7628   -6.4834 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0277    4.5359   -6.9130 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6040    7.4390   -4.8108 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8059    1.7614   -7.5003 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2640    1.3243   -7.6541 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3971    0.4127   -8.8757 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8066   -0.1142   -8.9581 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7661    0.5863   -9.6648 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0590    0.1030   -9.7404 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3923   -1.0811   -9.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4325   -1.7820   -8.4036 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1386   -1.3009   -8.3317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0105   -1.5757   -4.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3964   -1.9190   -5.5778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7025   -2.1914   -6.6373 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1024   -2.4157   -3.5209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3819   -3.0821   -2.9488 N   0  0  0  0  0  0  0  0  0  0  0  0
 51 52  3  0
 50 51  1  0
 53 54  3  0
 50 53  1  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  1  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  6  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 20  9  1  0
 21 20  2  0
 22 21  1  0
 23 22  2  0
  8 23  1  0
 22 24  1  0
  7 25  1  0
  7 26  1  0
  3 27  1  0
  2 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 29  1  0
 33 34  1  0
 33 35  1  0
 36 32  1  0
 37 36  2  0
 38 37  1  0
 39 38  2  0
 31 39  1  0
 37 40  1  0
 30 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 49 44  1  0
  1 50  2  0
M  CHG  2  27  -1  30   1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  51  52
M  SBL   1  1   2
M  SMT   1 CN
M  SBV   1   2   -0.7146   -0.4125
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  53  54
M  SBL   2  1   4
M  SMT   2 CN
M  SBV   2   4    0.7144   -0.4125
M  END
>  <MOL_ID>
molbank-2023-M1576-s002-mod

>  <DOI>
10.3390/M1576

$$$$

File : molbank-2023-M1575-s002.mol

 26 28  0  0  0  0  0  0  0  0999 V2000
   21.0812   -4.0598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7669   -3.8632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7918   -3.1502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1215   -2.9062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9248   -2.2205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4217   -2.8153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0267   -3.1933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0018   -3.9063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3719   -4.2412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6068   -4.2843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6823   -3.4684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6823   -3.4684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6823   -3.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6823   -3.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6823   -3.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6823   -3.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6823   -3.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6823   -3.4684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6565   -2.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6565   -2.8584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.4466   -2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4466   -2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4466   -2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4466   -2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4466   -2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4466   -2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4 11  1  0
  4  5  2  0
  6  3  1  0
  7  6  1  0
  8  7  2  0
  9  8  1  0
  2  9  1  0
  8 10  1  0
  7 19  1  0
  6 21  1  0
 17 18  2  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 12 13  1  0
 12 17  1  0
 11 17  1  0
 19 20  3  0
 25 26  2  0
 24 25  1  0
 23 24  2  0
 22 23  1  0
 21 22  2  0
 21 26  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  8  11  12  13  14  15  16  17  18
M  SBL   1  2   1   5
M  SMT   1 ^NBoc
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  19  20
M  SBL   2  1  13
M  SMT   2 ^CN
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  6  21  22  23  24  25  26
M  SBL   3  1  14
M  SMT   3 ^Ph
M  END
>  <MOL_ID>
molbank-2023-M1575-s002

>  <DOI>
10.3390/M1575

$$$$

File : molbank-2023-M1575-s002-mod.mol

 26 28  0  0  0  0  0  0  0  0999 V2000
    1.3842    1.7991   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1984    0.5344   -0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3202   -0.4932   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9922   -0.7057    0.0081 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7748   -1.9349   -0.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2537   -1.9627    0.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0149   -0.8469    0.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5333    0.3821   -0.0294 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3538   -0.9710    0.5233 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0162    1.3433    0.0094 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3379    1.5716    0.0227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4726    2.4774    0.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4278    3.3656   -1.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7711    1.6682    0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4148    3.3529    1.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1121    2.1278    0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9936    3.3367    0.0247 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8731   -3.2160    0.5767 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3646   -4.2103    0.8224 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5122   -2.5392   -1.3815 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6795   -3.6362   -1.4995 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4386   -4.1906   -2.7427 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0298   -3.6473   -3.8680 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8621   -2.5499   -3.7500 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0996   -1.9929   -2.5073 C   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4 11  1  0
  4  5  2  0
  6  3  1  0
  7  6  1  0
  8  7  2  0
  9  8  1  0
  2  9  1  0
  8 10  1  0
  7 19  1  0
  6 21  1  0
 17 18  2  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 12 13  1  0
 12 17  1  0
 11 17  1  0
 19 20  3  0
 25 26  2  0
 24 25  1  0
 23 24  2  0
 22 23  1  0
 21 22  2  0
 21 26  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  8  11  12  13  14  15  16  17  18
M  SBL   1  2   1   5
M  SMT   1 ^NBoc
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  19  20
M  SBL   2  1  13
M  SMT   2 ^CN
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  6  21  22  23  24  25  26
M  SBL   3  1  14
M  SMT   3 ^Ph
M  END
>  <MOL_ID>
molbank-2023-M1575-s002-mod

>  <DOI>
10.3390/M1575

$$$$

File : molbank-2023-M1573-s002.mol

 38 41  0  0  0  0  0  0  0  0999 V2000
   23.5671   -7.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5671   -8.9209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3908   -9.3965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.2145   -8.9209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.2145   -7.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3908   -7.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1191   -7.6758    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.6782   -8.4453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1191   -9.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6261   -8.4453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0479   -7.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5234   -8.4482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4746   -8.4482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9502   -7.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4746   -6.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5234   -6.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7462   -9.3948    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.9967   -7.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9967   -8.9209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8205   -9.3965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6442   -8.9209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6442   -7.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8205   -7.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5488   -7.6758    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1079   -8.4453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5488   -9.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0557   -8.4453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5297   -7.6244    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.1759   -9.3948    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   26.4120  -10.1163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.4120  -10.1163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.4120  -10.1163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.1000   -7.6244    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   28.1000   -7.6244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.1000   -7.6244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8417  -10.1163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8417  -10.1163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8417  -10.1163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  2  0
  7  5  2  0
  8  7  1  0
  9  8  2  0
  4  9  1  0
  9 30  1  0
  8 10  1  0
 10 33  1  0
 33 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  2 17  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 18  2  0
 24 22  2  0
 25 24  1  0
 26 25  2  0
 21 26  1  0
 26 36  1  0
 25 27  1  0
 27 28  1  0
 19 29  1  0
 30 31  2  0
 30 32  1  0
 33 34  2  0
 33 35  2  0
 36 37  2  0
 36 38  1  0
M  CHG  4  30   1  32  -1  36   1  38  -1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  30  31  32
M  SBL   1  1  11
M  SMT   1 ^NO2
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  3  33  34  35
M  SBL   2  2  13  14
M  SMT   2 ^SO2
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  3  36  37  38
M  SBL   3  1  32
M  SMT   3 ^NO2
M  END
>  <MOL_ID>
molbank-2023-M1573-s002

>  <DOI>
10.3390/M1573

$$$$

File : molbank-2023-M1573-s002-mod.mol

 38 41  0  0  0  0  0  0  0  0999 V2000
   -1.2501    2.4063    0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0215    1.7317    0.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1072    2.3920    0.0043 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1146    3.7901    0.0113 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0701    4.4822    0.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2826    3.7672    0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2112    5.7776    0.0298 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5351    5.9362    0.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1166    4.7134    0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2627    7.2559    0.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4172    9.3149    1.5726 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7007   10.4962    1.5248 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3644   11.7027    1.4036 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7446   11.7280    1.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4611   10.5468    1.3781 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7976    9.3406    1.5045 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.4936   19.1383    9.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7222   18.4638    9.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8509   19.1240    9.0614 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8583   20.5222    9.0683 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6736   21.2143    9.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4611   20.4992    9.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9549   22.5097    9.0868 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2788   22.6682    9.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8602   21.4454    9.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0064   23.9880    9.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2814   24.5219    7.3746 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.7457   16.7280    9.0590 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5701    4.4321   -0.0080 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1585    4.3218   -1.0687 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1775    4.3109    1.0408 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5712    7.7771    1.7275 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3512    8.1119    2.3746 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5176    6.9175    2.3477 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3138   21.1641    9.0490 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9021   21.0535    7.9883 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9213   21.0434   10.0978 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  2  0
  7  5  2  0
  8  7  1  0
  9  8  2  0
  4  9  1  0
  9 30  1  0
  8 10  1  0
 10 33  1  0
 33 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  2 17  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 18  2  0
 24 22  2  0
 25 24  1  0
 26 25  2  0
 21 26  1  0
 26 36  1  0
 25 27  1  0
 27 28  1  0
 19 29  1  0
 30 31  2  0
 30 32  1  0
 33 34  2  0
 33 35  2  0
 36 37  2  0
 36 38  1  0
M  CHG  4  30   1  32  -1  36   1  38  -1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  30  31  32
M  SBL   1  1  11
M  SMT   1 ^NO2
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  3  33  34  35
M  SBL   2  2  13  14
M  SMT   2 ^SO2
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  3  36  37  38
M  SBL   3  1  32
M  SMT   3 ^NO2
M  END
>  <MOL_ID>
molbank-2023-M1573-s002-mod

>  <DOI>
10.3390/M1573

$$$$

File : molbank-2023-M1572-s002.mol

 27 30  0  0  0  0  0  0  0  0999 V2000
   29.0068  -11.1854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.0101  -10.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0134  -11.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0167  -10.6061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.0134  -12.3439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.0101   -9.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0134   -8.8683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0718   -9.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8470   -8.4786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.2677   -7.4753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1345   -7.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3593   -6.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7173   -5.7534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8505   -5.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6258   -6.3735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8336  -10.5847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6850  -10.7359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.9797  -11.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.1310  -12.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0501  -13.5089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.1987  -13.3577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.9040  -12.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1276  -12.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1243  -12.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1243  -13.9622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1276  -14.5414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1310  -13.9622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  2  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11  7  1  0
 12 11  1  0
 13 12  2  0
 14 13  1  0
 15 14  2  0
 10 15  1  0
  1 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22  1  1  0
 19 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 19  1  0
M  END
>  <MOL_ID>
molbank-2023-M1572-s002

>  <DOI>
10.3390/M1572

$$$$

File : molbank-2023-M1572-s002-mod.mol

 27 30  0  0  0  0  0  0  0  0999 V2000
   -0.7736    1.6826    1.3222 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1903    1.4289    2.4013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6499   -0.0049    2.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4589   -0.4933    3.2908 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2901   -0.7147    1.4284 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3947    2.3583    2.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9453    3.7907    2.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7090    4.6490    1.3652 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3165    5.8594    1.8683 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900    5.8081    3.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6773    4.5086    3.6184 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7362    4.1613    4.9695 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4138    5.0861    5.9222 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0274    6.3688    5.5577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296    6.7350    4.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1715    1.4166    0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9434    2.0135   -1.0365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3942    3.3791   -0.7358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8081    3.4884   -0.5599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1383    2.8681    0.6924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0222    1.4040    0.6555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9903    0.8645    1.4872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2196    4.9590   -0.5346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8556    5.6128   -1.8698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5830    4.8913   -3.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1645    3.4197   -3.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5303    2.7651   -1.6955 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  2  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11  7  1  0
 12 11  1  0
 13 12  2  0
 14 13  1  0
 15 14  2  0
 10 15  1  0
  1 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22  1  1  0
 19 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 19  1  0
M  END
>  <MOL_ID>
molbank-2023-M1572-s002-mod

>  <DOI>
10.3390/M1572

$$$$

File : molbank-2023-M1571-s002.mol

 14 15  0  0  0  0  0  0  0  0999 V2000
    6.2437   -5.1262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2437   -5.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7904   -5.9113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3372   -5.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3372   -5.1262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7904   -4.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7904   -4.3412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2950   -4.0282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2950   -3.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8715   -3.1972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0333   -2.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5566   -2.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7184   -3.1972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7904   -6.4346    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  2  0
  4  3  1  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
 10  9  1  0
 11 10  1  0
 12 11  2  0
 12 13  1  0
 13  9  2  0
  3 14  1  0
M  END
>  <MOL_ID>
molbank-2023-M1571-s002

>  <DOI>
10.3390/M1571

$$$$

File : molbank-2023-M1571-s002-mod.mol

 14 15  0  0  0  0  0  0  0  0999 V2000
   -0.0126    1.0758    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1704    1.7825    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1533    3.1691    0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0526    3.8537    0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2427    3.1590    0.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2325    1.7602    0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4074    1.0664    0.0192 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5308    1.7004    0.0280 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7009    1.0094    0.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9542    1.5560    0.0387 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8419    0.5186    0.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1176   -0.6242    0.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8230   -0.3032    0.0175 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3166    3.8561   -0.0003 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  2  0
  4  3  1  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
 10  9  1  0
 11 10  1  0
 12 11  2  0
 12 13  1  0
 13  9  2  0
  3 14  1  0
M  END
>  <MOL_ID>
molbank-2023-M1571-s002-mod

>  <DOI>
10.3390/M1571

$$$$

File : molbank-2023-M1570-s003.mol

140152  0  0  1  0  0  0  0  0999 V2000
    1.4964   -0.4902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2171    0.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9404    0.0798    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6304   -0.8533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0463    2.8924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3071    3.1663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9183    0.0395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3407    2.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5865    2.5270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5507    1.7382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2217    1.3120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2681   -0.3550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2737   -1.2808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9154   -1.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5901   -1.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5901   -0.3894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8965   -1.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1671   -1.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1613   -0.4558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9085   -2.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8938   -2.6065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4964   -1.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5084    0.1992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3178    1.3063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5690   -2.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6363   -2.8828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1900   -2.8166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1944   -3.0236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0306   -3.0470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2937   -3.2168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7640    0.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9538    0.2008    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4867   -0.0383    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1680    0.0798    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2411    0.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2440    1.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5865    1.7382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1276    1.3063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1312    0.4162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3178    0.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6209    0.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5857   -2.8859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8287    1.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9302    1.0691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2675    2.5270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6752   -3.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9293    2.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9361    3.0259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9988    2.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2712    1.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1550    2.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8863    1.9896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1587    1.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8205   -1.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4981   -0.8395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5518   -2.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8243   -2.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9561   -1.6071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6874   -2.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9598   -2.5765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2823    3.6726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3635    6.9396    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6619    7.3707    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2823    4.4743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5793    4.9062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6019    5.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3274    6.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0303    5.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0077    4.8671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2801    3.7259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3635    7.0808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6619    7.5119    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2823    4.6155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5793    5.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6019    5.8721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3274    6.2649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0303    5.8330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0077    5.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6621    8.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9592    8.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9818    9.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7073    9.7617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4102    9.3298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3876    8.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3875    8.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4101    9.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7072    9.9064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9817    9.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9591    8.6889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6620    8.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1832    2.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8297    3.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1228    3.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5504    2.5891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9578   -3.6507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3158   -7.0129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6654   -7.5180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9659   -4.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3144   -5.0772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4268   -5.8945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1909   -6.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8424   -5.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7300   -4.8824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9232   -3.7747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3991   -6.9970    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7636   -7.5207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9788   -4.5664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3421   -5.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4781   -5.9048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2508   -6.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8875   -5.6692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7515   -4.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1126   -9.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7569   -9.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6327   -8.5653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8642   -8.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2200   -8.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3442   -9.5960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2235   -9.6233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1001   -8.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7448   -8.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5130   -8.5939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6363   -9.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9916   -9.9243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7298   10.5864    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5536   10.5638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9061   10.6089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7524   11.4101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7297   10.7311    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9060   10.7536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5535   10.7085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7523   11.5548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1150  -10.7400    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3002  -10.8633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9298  -10.6168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2382  -11.5548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2369  -10.7118    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0515  -10.5878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4222  -10.8359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3609  -11.5265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
125126  2  0
125127  2  0
125128  1  0
 82125  1  0
129130  2  0
129131  2  0
129132  1  0
 87129  1  0
133134  2  0
133135  2  0
133136  1  0
124133  1  0
137138  2  0
137139  2  0
137140  1  0
113137  1  0
  2  3  1  0
  9  5  1  1
  9  6  1  6
 12 13  2  0
  7 12  1  0
  8  9  1  0
  9 37  1  0
  7 16  2  0
 17 22  2  0
 17 18  1  0
 18 19  2  0
 19 31  1  0
 15 16  1  0
 14 15  2  0
 13 14  1  0
  2 23  1  0
  2 11  2  0
 10 11  1  0
 14 20  1  0
 17 21  1  0
  1 22  1  0
  4 41  1  0
 24 40  1  0
 24 37  2  0
 20 25  1  1
 21 26  1  1
 20 27  1  0
 21 28  1  0
 20 29  1  6
 21 30  1  6
  1 31  2  0
 16 32  1  0
 39 32  1  0
  3 12  1  0
 40 33  1  0
 19 33  1  0
  1 34  1  0
 35 34  1  0
 23 35  2  0
 35 36  1  0
 10 36  2  0
 38 37  1  0
 38 39  2  0
 41 39  1  0
 40 41  2  0
 45 47  1  0
 45 49  1  0
 49 50  1  0
 51 52  1  0
 52 53  1  0
 43 53  1  0
 43 31  1  0
 54 55  1  0
 54 56  1  0
 56 57  1  0
 48 51  1  0
 44  7  1  0
 44 50  1  0
 58 59  1  0
 59 60  1  0
 46 60  1  0
  4 58  1  0
 55 23  1  0
 42 57  1  0
 62 63  2  0
 64 65  2  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  2  0
 69 64  1  0
 67 62  1  0
 64 61  1  0
 71 72  2  0
 73 74  2  0
 74 75  1  0
 75 76  2  0
 76 77  1  0
 77 78  2  0
 78 73  1  0
 76 71  1  0
 73 70  1  0
 85 90  1  0
 86 85  2  0
 79 80  2  0
 80 81  1  0
 81 82  2  0
 82 83  1  0
 83 84  2  0
 84 79  1  0
 87 86  1  0
 88 87  2  0
 89 88  1  0
 90 89  2  0
 79 63  1  0
 90 72  1  0
 94 91  1  1
 94 92  1  6
 93 94  1  0
 10 94  1  0
 70 48  1  0
 61 47  1  0
 96 97  2  0
 98 99  2  0
 99100  1  0
100101  2  0
101102  1  0
102103  2  0
103 98  1  0
101 96  1  0
105106  2  0
107108  2  0
108109  1  0
109110  2  0
110111  1  0
111112  2  0
112107  1  0
110105  1  0
 95 98  1  0
113114  2  0
114115  1  0
115116  2  0
116117  1  0
117118  2  0
118113  1  0
119124  1  0
120119  2  0
121120  1  0
122121  2  0
123122  1  0
124123  2  0
116106  1  0
121 97  1  0
107104  1  0
104 46  1  0
 95 42  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4 125 126 127 128
M  SBL   1  1   4
M  SMT   1 SO3H
M  SBV   1   4    0.0226   -0.8247
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  4 129 130 131 132
M  SBL   2  1   8
M  SMT   2 SO3H
M  SBV   2   8   -0.0226   -0.8247
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  4 133 134 135 136
M  SBL   3  1  12
M  SMT   3 ^SO3H
M  SBV   3  12    0.1234    0.8157
M  STY  1   4 SUP
M  SLB  1   4   4
M  SAL   4  4 137 138 139 140
M  SBL   4  1  16
M  SMT   4 SO3H
M  SBV   4  16   -0.1242    0.8156
M  END
>  <MOL_ID>
molbank-2023-M1570-s003

>  <DOI>
10.3390/M1570

$$$$

File : molbank-2023-M1570-s003-mod.mol

140152  0  0  1  0  0  0  0  0999 V2000
    6.4572    0.1025    3.4199 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1867    3.2609    2.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2124    3.3326    0.8730 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0296   -1.2504    2.7523 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8831   -4.9799   -2.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5991   -6.3034   -0.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8572    0.9750    0.5565 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0650   -4.4831   -0.8988 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6169   -4.9200   -0.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4603    3.7429    4.6766 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7014    3.8046    3.5234 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9044    2.2019    1.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0799    2.5327    2.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1037    1.6445    2.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1521    0.4245    1.7605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1711    0.0812    0.8354 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3106   -2.1199    3.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0662   -2.6526    3.3084 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0106   -1.8120    3.6346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1657    2.0065    3.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4557   -3.0321    2.6752 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5067   -0.7548    3.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4406    2.6577    2.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4199   -3.7047    1.5086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1175    3.5111    3.6857 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7147   -4.0020    3.8298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9158    1.2432    4.7145 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1028   -3.8233    1.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5420    1.6327    2.8581 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7119   -2.1973    2.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2097   -0.4314    3.7037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2475   -1.4787    0.0236 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4179   -2.4919    3.9623 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7826    1.8299    3.4764 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1999    2.5907    3.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7027    3.1405    4.6582 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9307   -3.9286    0.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8177   -3.2444   -0.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1712   -2.3330    0.6202 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7855   -2.7951    2.3445 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6481   -2.1193    1.9073 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8555    2.2288   -2.7838 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1603    0.3535    4.0699 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8179    0.6518   -0.3517 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1589   -1.0579   -0.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1342    3.2990    4.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0608   -1.4648   -1.6395 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2602    1.3841    6.8741 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9252   -0.3306   -1.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0233    0.0763    0.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2049    0.2966    6.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2693    0.9298    5.4600 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3687   -0.0945    5.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7735    2.9678    0.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9206    2.1329    1.1555 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3099    2.1717   -0.8216 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3192    3.0250   -1.5924 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5488    0.0797    2.8093 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7024    0.9168    3.7705 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2436    2.3473    3.8130 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2131   -2.1441   -1.1367 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8898   -3.8876   -4.8285 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6912   -3.6770   -6.0855 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1216   -2.5751   -2.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9053   -2.3474   -3.4029 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8239   -2.7826   -4.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9761   -3.4547   -3.9112 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1891   -3.6819   -2.5476 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2647   -3.2429   -1.6261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8295    0.7769    7.5713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7616    4.1210    9.4533 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8273    3.6274    9.9868 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8031    1.6033    8.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9476    1.0692    8.6125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9379    1.9032    9.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7878    3.2901    8.9792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6315    3.8230    8.4003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6518    2.9805    7.9235 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6063   -4.1105   -7.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3946   -3.8841   -8.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3223   -4.3239   -9.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4606   -4.9879   -8.8651 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6796   -5.2110   -7.5170 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7607   -4.7770   -6.5846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6483    5.8455   10.3710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6361    6.6788   10.8524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7780    6.1456   11.4241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9378    4.7741   11.5173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9584    3.9284   11.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8026    4.4596   10.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0209    4.2927    7.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7197    3.5259    6.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5097    5.7853    5.7132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9297    4.3344    5.9572 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7982    3.0258   -3.5038 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1309    0.7453   -7.9247 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9937    1.4114   -8.6147 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3725    2.4633   -4.5980 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2978    3.1848   -5.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8872    2.6165   -6.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5490    1.3131   -6.8281 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6132    0.5928   -6.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0334    1.1676   -4.9694 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6165    4.6437    4.2295 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8200    8.5713    5.9475 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4658    9.8102    5.8866 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2310    5.6140    4.6583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4819    5.2704    5.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3473    6.2514    5.5875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9655    7.5954    5.5225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7054    7.9362    5.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1529    6.9481    4.5917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0552   12.7678    7.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4409   11.4402    7.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5853   10.4492    6.8038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3216   10.7876    6.3122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9413   12.1308    6.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8098   13.1113    6.6794 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0995    0.9793  -11.5661 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5115    1.5614  -10.4627 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5765    0.8429   -9.7129 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2443   -0.4618  -10.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8405   -1.0308  -11.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7657   -0.3131  -11.9312 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6402   -5.5461  -10.0490 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.9407   -5.6842  -11.2781 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3510   -6.6126   -9.4351 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6443   -4.4200  -10.2500 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0347    7.2181   12.0365 S   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2403    6.4659   12.0343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8853    8.4488   11.3420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7102    7.5056   13.4954 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5222   -1.0485  -13.3424 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.7501   -0.3621  -13.5429 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4394   -2.4547  -13.1550 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6466   -0.7228  -14.5440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1580   14.0275    7.7246 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3519   15.1492    8.0579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0477   13.4091    8.6440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9992   14.4437    6.5264 O   0  0  0  0  0  0  0  0  0  0  0  0
125126  2  0
125127  2  0
125128  1  0
 82125  1  0
129130  2  0
129131  2  0
129132  1  0
 87129  1  0
133134  2  0
133135  2  0
133136  1  0
124133  1  0
137138  2  0
137139  2  0
137140  1  0
113137  1  0
  2  3  1  0
  9  5  1  0
  9  6  1  0
 12 13  2  0
  7 12  1  0
  8  9  1  0
  9 37  1  0
  7 16  2  0
 17 22  2  0
 17 18  1  0
 18 19  2  0
 19 31  1  0
 15 16  1  0
 14 15  2  0
 13 14  1  0
  2 23  1  0
  2 11  2  0
 10 11  1  0
 14 20  1  0
 17 21  1  0
  1 22  1  0
  4 41  1  0
 24 40  1  0
 24 37  2  0
 20 25  1  0
 21 26  1  0
 20 27  1  0
 21 28  1  0
 20 29  1  0
 21 30  1  0
  1 31  2  0
 16 32  1  0
 39 32  1  0
  3 12  1  0
 40 33  1  0
 19 33  1  0
  1 34  1  0
 35 34  1  0
 23 35  2  0
 35 36  1  0
 10 36  2  0
 38 37  1  0
 38 39  2  0
 41 39  1  0
 40 41  2  0
 45 47  1  0
 45 49  1  0
 49 50  1  0
 51 52  1  0
 52 53  1  0
 43 53  1  0
 43 31  1  0
 54 55  1  0
 54 56  1  0
 56 57  1  0
 48 51  1  0
 44  7  1  0
 44 50  1  0
 58 59  1  0
 59 60  1  0
 46 60  1  0
  4 58  1  0
 55 23  1  0
 42 57  1  0
 62 63  2  0
 64 65  2  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  2  0
 69 64  1  0
 67 62  1  0
 64 61  1  0
 71 72  2  0
 73 74  2  0
 74 75  1  0
 75 76  2  0
 76 77  1  0
 77 78  2  0
 78 73  1  0
 76 71  1  0
 73 70  1  0
 85 90  1  0
 86 85  2  0
 79 80  2  0
 80 81  1  0
 81 82  2  0
 82 83  1  0
 83 84  2  0
 84 79  1  0
 87 86  1  0
 88 87  2  0
 89 88  1  0
 90 89  2  0
 79 63  1  0
 90 72  1  0
 94 91  1  0
 94 92  1  0
 93 94  1  0
 10 94  1  0
 70 48  1  0
 61 47  1  0
 96 97  2  0
 98 99  2  0
 99100  1  0
100101  2  0
101102  1  0
102103  2  0
103 98  1  0
101 96  1  0
105106  2  0
107108  2  0
108109  1  0
109110  2  0
110111  1  0
111112  2  0
112107  1  0
110105  1  0
 95 98  1  0
113114  2  0
114115  1  0
115116  2  0
116117  1  0
117118  2  0
118113  1  0
119124  1  0
120119  2  0
121120  1  0
122121  2  0
123122  1  0
124123  2  0
116106  1  0
121 97  1  0
107104  1  0
104 46  1  0
 95 42  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4 125 126 127 128
M  SBL   1  1   4
M  SMT   1 SO3H
M  SBV   1   4    0.0226   -0.8247
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  4 129 130 131 132
M  SBL   2  1   8
M  SMT   2 SO3H
M  SBV   2   8   -0.0226   -0.8247
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  4 133 134 135 136
M  SBL   3  1  12
M  SMT   3 ^SO3H
M  SBV   3  12    0.1234    0.8157
M  STY  1   4 SUP
M  SLB  1   4   4
M  SAL   4  4 137 138 139 140
M  SBL   4  1  16
M  SMT   4 SO3H
M  SBV   4  16   -0.1242    0.8156
M  END
>  <MOL_ID>
molbank-2023-M1570-s003-mod

>  <DOI>
10.3390/M1570

$$$$

File : molbank-2023-M1570-s002.mol

136148  0  0  1  0  0  0  0  0999 V2000
    1.6478   -0.5643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0657    0.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7890    0.0057    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7818   -0.9274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1162    2.8848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7304    3.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1291    3.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1051    2.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4586    3.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7669   -0.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4921    2.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7379    2.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3993    1.6641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0703    1.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1166   -0.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1222   -1.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7640   -1.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4387   -1.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4387   -0.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0479   -1.7620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3185   -1.3533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3127   -0.5299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7571   -2.4314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3937    2.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0453   -2.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6478   -1.3734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3570    0.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4692    1.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4176   -3.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7877   -2.9569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0386   -2.8907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3458   -3.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8791   -3.1211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4452   -3.2909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9154   -0.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8024    0.1267    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6381   -0.1124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3194    0.0057    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3458    0.3266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3954    1.3180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7379    1.6641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0238    1.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0202    0.3421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4692    0.4232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7723    0.0430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4370   -3.1835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9802    0.9283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7788    0.9950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1161    2.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0266   -6.2886    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4067   -6.8307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5354   -3.8714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0857   -4.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0741   -5.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8549   -5.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4760   -4.9471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3162   -4.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8406   -3.2685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5203   -6.4349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8978   -6.9739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0407   -4.0153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4170   -4.5554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5729   -5.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3525   -5.6356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9761   -5.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8202   -4.2853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    3.1644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9227    6.4314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2211    6.8625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    3.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1385    4.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1611    5.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8866    5.6155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5895    5.1836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5669    4.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0387    3.1351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1222    6.4900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4206    6.9211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0409    4.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3380    4.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3606    5.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0861    5.6741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7890    5.2422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7664    4.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2213    7.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5184    8.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5410    8.8607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2665    9.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9694    8.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9468    7.9969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1462    8.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1688    8.8836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4658    9.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7404    8.9227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7178    8.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4207    7.6661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3049   -9.3403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9363   -8.8093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7922   -7.9970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0166   -7.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3852   -8.2466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5294   -9.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0878   -8.9581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0828   -8.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5310   -7.5996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3153   -7.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4859   -8.6626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8721   -9.2140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8473    1.9568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1198    1.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3064    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0377    1.9155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3101    1.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6691   -1.5847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3467   -0.9136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4004   -2.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6728   -2.5541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1075   -1.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8388   -2.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1112   -2.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0427  -10.0211    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2365  -10.1915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8490   -9.8507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2131  -10.8274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4490  -10.1526    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2604  -10.0086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6376  -10.2965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5930  -10.9640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2890   10.0782    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1128   10.0557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4653   10.1007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3116   10.9020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4884   10.1402    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6647   10.1628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3122   10.1177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5110   10.9640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
121122  2  0
121123  2  0
121124  1  0
108121  1  0
125126  2  0
125127  2  0
125128  1  0
 97125  1  0
129130  2  0
129131  2  0
129132  1  0
 88129  1  0
133134  2  0
133135  2  0
133136  1  0
 93133  1  0
  2  3  1  0
 24  5  1  1
 24  6  1  6
  7 24  1  0
 12  8  1  1
 12  9  1  6
 15 16  2  0
 10 15  1  0
 11 12  1  0
 12 41  1  0
 10 19  2  0
 20 26  2  0
 20 21  1  0
 21 22  2  0
 22 35  1  0
 18 19  1  0
 17 18  2  0
 16 17  1  0
  2 27  1  0
  2 14  2  0
 13 14  1  0
 17 23  1  0
 13 24  1  0
 20 25  1  0
  1 26  1  0
  4 45  1  0
 28 44  1  0
 28 41  2  0
 23 29  1  1
 25 30  1  1
 23 31  1  0
 25 32  1  0
 23 33  1  6
 25 34  1  6
  1 35  2  0
 19 36  1  0
 43 36  1  0
  3 15  1  0
 44 37  1  0
 22 37  1  0
  1 38  1  0
 39 38  1  0
 27 39  2  0
 39 40  1  0
 13 40  2  0
 42 41  1  0
 42 43  2  0
 45 43  1  0
 44 45  2  0
 50 51  2  0
 52 53  2  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  2  0
 57 52  1  0
 55 50  1  0
 59 60  2  0
 61 62  2  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  2  0
 66 61  1  0
 64 59  1  0
 61 58  1  0
 46 52  1  0
 68 69  2  0
 70 71  2  0
 71 72  1  0
 72 73  2  0
 73 74  1  0
 74 75  2  0
 75 70  1  0
 73 68  1  0
 70 67  1  0
 77 78  2  0
 79 80  2  0
 80 81  1  0
 81 82  2  0
 82 83  1  0
 83 84  2  0
 84 79  1  0
 82 77  1  0
 79 76  1  0
 91 96  1  0
 92 91  2  0
 49 67  1  0
 85 86  2  0
 86 87  1  0
 87 88  2  0
 88 89  1  0
 89 90  2  0
 90 85  1  0
 93 92  1  0
 94 93  2  0
 95 94  1  0
 96 95  2  0
 97 98  2  0
 98 99  1  0
 99100  2  0
100101  1  0
101102  2  0
102 97  1  0
103108  1  0
104103  2  0
105104  1  0
106105  2  0
107106  1  0
108107  2  0
 85 69  1  0
 96 78  1  0
100 60  1  0
105 51  1  0
 49109  1  0
109110  1  0
111112  1  0
112113  1  0
 47113  1  0
 47 35  1  0
114115  1  0
114116  1  0
116117  1  0
 76111  1  0
 48 10  1  0
 48110  1  0
118119  1  0
119120  1  0
 58120  1  0
  4118  1  0
115 27  1  0
 46117  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4 121 122 123 124
M  SBL   1  1   4
M  SMT   1 ^SO3H
M  SBV   1   4    0.1706    0.8072
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  4 125 126 127 128
M  SBL   2  1   8
M  SMT   2 SO3H
M  SBV   2   8   -0.1441    0.8123
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  4 129 130 131 132
M  SBL   3  1  12
M  SMT   3 SO3H
M  SBV   3  12    0.0226   -0.8247
M  STY  1   4 SUP
M  SLB  1   4   4
M  SAL   4  4 133 134 135 136
M  SBL   4  1  16
M  SMT   4 SO3H
M  SBV   4  16   -0.0226   -0.8247
M  END
>  <MOL_ID>
molbank-2023-M1570-s002

>  <DOI>
10.3390/M1570

$$$$

File : molbank-2023-M1570-s002-mod.mol

136148  0  0  1  0  0  0  0  0999 V2000
   -1.9351   -1.2835    4.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0923   -5.7514    5.4332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4856   -7.2850    4.6617 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1497   -2.5281    1.0408 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1653   -3.7656    9.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5617   -3.3400    7.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2171   -5.6778    7.8564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1895   -7.2564   -1.5109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0570   -6.2896   -3.5171 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0577   -6.3586    2.5900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1765   -5.2746   -2.6687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8715   -5.9630   -2.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3415   -4.4232    6.8280 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0367   -5.6337    6.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2547   -7.4372    3.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4069   -8.6486    3.2402 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3715   -8.7813    2.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6880   -7.7112    1.4460 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0352   -6.4953    1.6083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3207    0.1944    3.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8185   -0.0962    1.8926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8771   -0.9880    1.7465 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0816  -10.0982    2.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5668   -4.3021    7.6973 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8279    1.1590    3.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8734   -0.3963    4.2676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9225   -4.6511    5.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5684   -3.7965   -1.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5839   -9.9010    2.2924 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3829    2.3573    4.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8315  -10.6223    0.6642 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9979    0.4568    3.9865 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5505  -11.1083    3.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2689    1.6420    1.9113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4396   -1.5797    2.8728 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4464   -5.1291    0.5715 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4960   -1.3491    0.1403 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6394   -2.0298    5.5683 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6050   -3.4325    5.8309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4717   -3.3235    6.6272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0752   -5.0455   -1.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8511   -5.4570   -0.8795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1127   -4.6114   -0.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8358   -2.9355   -0.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6029   -3.3451    0.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9145   -7.2803    3.0525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4830   -2.4437    2.7403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5842   -5.1692    2.7432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6836   -3.5703    1.3599 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1177  -10.6879    4.0058 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2184  -11.2850    5.1448 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9533   -8.1223    3.2881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9069   -8.3393    2.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9623   -9.1924    2.5348 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0736   -9.8410    3.7691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1114   -9.6194    4.7598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0565   -8.7689    4.5141 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3991   -2.9406    3.2259 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5787   -1.2375    3.9025 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1851   -0.6208    2.9455 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6791   -2.5196    3.3932 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3338   -2.7544    4.5964 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6321   -2.3293    4.7708 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2917   -1.6604    3.7345 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6285   -1.4265    2.5255 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3322   -1.8604    2.3586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0072   -2.2089    1.0702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2505   -1.3174   -2.3042 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7981   -2.3056   -2.9269 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0559   -1.9886    0.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5377   -0.6976    0.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6011   -0.4691   -0.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1965   -1.5390   -1.4655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7081   -2.8365   -1.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6406   -3.0541   -0.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1545   -3.3414    1.8993 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3562   -1.7044    1.2287 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6663   -0.4618    1.3827 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4400   -2.9369    1.7335 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4199   -3.8634    1.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7251   -3.4579    1.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0637   -2.1111    1.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0740   -1.1823    1.7328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7726   -1.5984    1.9055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8538   -2.0837   -3.7668 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4495   -3.1518   -4.4431 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5140   -2.9203   -5.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9927   -1.6343   -5.4681 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4078   -0.5717   -4.8018 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3460   -0.7885   -3.9488 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3003    1.2909    1.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6081    1.6943    1.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.5830    0.7707    0.8784 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.2541   -0.5633    0.7124 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9495   -0.9806    0.8735 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9607   -0.0545    1.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0853    0.6609    3.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4345    0.8953    2.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1342    0.4711    2.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4741   -0.1973    3.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1360   -0.4257    4.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4380   -0.0004    4.4837 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4340  -13.6360    6.8466 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3765  -12.7818    6.6146 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2641  -12.1331    5.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2289  -12.3513    4.3948 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2781  -13.2124    4.6392 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3828  -13.8512    5.8624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3143   -3.6355    2.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9357   -5.0975    2.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2187   -2.3603    2.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8122   -2.9625    2.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7951   -1.8781    2.7192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9875   -5.7683    4.8543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0410   -4.7676    4.4737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0070   -5.9600    3.7296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0323   -7.0167    4.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5592   -2.5198    0.8056 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2875   -3.0233    2.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7485   -2.5712    2.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7305  -14.9444    6.1679 S   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1831  -15.3886    4.8963 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3041  -15.8300    7.1941 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8598  -14.1130    6.7596 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7466    1.2067    3.6715 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.3081    0.3887    4.6888 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3046    1.3208    2.3696 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6869    2.6178    4.2387 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3532   -1.3483   -6.5507 S   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2628    0.0099   -6.9586 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3730   -2.4351   -7.4660 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6226   -1.4636   -5.7190 O   0  0  0  0  0  0  0  0  0  0  0  0
  -19.2512    1.2956    0.6638 S   0  0  0  0  0  0  0  0  0  0  0  0
  -20.0635    0.1503    0.8827 O   0  0  0  0  0  0  0  0  0  0  0  0
  -19.3911    2.5005    1.4039 O   0  0  0  0  0  0  0  0  0  0  0  0
  -19.4210    1.6692   -0.8018 O   0  0  0  0  0  0  0  0  0  0  0  0
121122  2  0
121123  2  0
121124  1  0
108121  1  0
125126  2  0
125127  2  0
125128  1  0
 97125  1  0
129130  2  0
129131  2  0
129132  1  0
 88129  1  0
133134  2  0
133135  2  0
133136  1  0
 93133  1  0
  2  3  1  0
 24  5  1  0
 24  6  1  0
  7 24  1  0
 12  8  1  0
 12  9  1  0
 15 16  2  0
 10 15  1  0
 11 12  1  0
 12 41  1  0
 10 19  2  0
 20 26  2  0
 20 21  1  0
 21 22  2  0
 22 35  1  0
 18 19  1  0
 17 18  2  0
 16 17  1  0
  2 27  1  0
  2 14  2  0
 13 14  1  0
 17 23  1  0
 13 24  1  0
 20 25  1  0
  1 26  1  0
  4 45  1  0
 28 44  1  0
 28 41  2  0
 23 29  1  0
 25 30  1  0
 23 31  1  0
 25 32  1  0
 23 33  1  0
 25 34  1  0
  1 35  2  0
 19 36  1  0
 43 36  1  0
  3 15  1  0
 44 37  1  0
 22 37  1  0
  1 38  1  0
 39 38  1  0
 27 39  2  0
 39 40  1  0
 13 40  2  0
 42 41  1  0
 42 43  2  0
 45 43  1  0
 44 45  2  0
 50 51  2  0
 52 53  2  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  2  0
 57 52  1  0
 55 50  1  0
 59 60  2  0
 61 62  2  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  2  0
 66 61  1  0
 64 59  1  0
 61 58  1  0
 46 52  1  0
 68 69  2  0
 70 71  2  0
 71 72  1  0
 72 73  2  0
 73 74  1  0
 74 75  2  0
 75 70  1  0
 73 68  1  0
 70 67  1  0
 77 78  2  0
 79 80  2  0
 80 81  1  0
 81 82  2  0
 82 83  1  0
 83 84  2  0
 84 79  1  0
 82 77  1  0
 79 76  1  0
 91 96  1  0
 92 91  2  0
 49 67  1  0
 85 86  2  0
 86 87  1  0
 87 88  2  0
 88 89  1  0
 89 90  2  0
 90 85  1  0
 93 92  1  0
 94 93  2  0
 95 94  1  0
 96 95  2  0
 97 98  2  0
 98 99  1  0
 99100  2  0
100101  1  0
101102  2  0
102 97  1  0
103108  1  0
104103  2  0
105104  1  0
106105  2  0
107106  1  0
108107  2  0
 85 69  1  0
 96 78  1  0
100 60  1  0
105 51  1  0
 49109  1  0
109110  1  0
111112  1  0
112113  1  0
 47113  1  0
 47 35  1  0
114115  1  0
114116  1  0
116117  1  0
 76111  1  0
 48 10  1  0
 48110  1  0
118119  1  0
119120  1  0
 58120  1  0
  4118  1  0
115 27  1  0
 46117  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4 121 122 123 124
M  SBL   1  1   4
M  SMT   1 ^SO3H
M  SBV   1   4    0.1706    0.8072
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  4 125 126 127 128
M  SBL   2  1   8
M  SMT   2 SO3H
M  SBV   2   8   -0.1441    0.8123
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  4 129 130 131 132
M  SBL   3  1  12
M  SMT   3 SO3H
M  SBV   3  12    0.0226   -0.8247
M  STY  1   4 SUP
M  SLB  1   4   4
M  SAL   4  4 133 134 135 136
M  SBL   4  1  16
M  SMT   4 SO3H
M  SBV   4  16   -0.0226   -0.8247
M  END
>  <MOL_ID>
molbank-2023-M1570-s002-mod

>  <DOI>
10.3390/M1570

$$$$

File : molbank-2023-M1569-s002.mol

 24 28  0  0  0  0  0  0  0  0999 V2000
   -2.9992    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9992   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2848   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5703   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5703    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2848    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7857   -0.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3008   -0.0000    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7857    0.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5242   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9367   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7617   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1742   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7617    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9367    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1742    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7617    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9367    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5242    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5242   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9367   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7617   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1742   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9992   -0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 15  1  0
 11 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 12  1  0
 13 24  1  0
M  END
>  <MOL_ID>
molbank-2023-M1569-s002

>  <DOI>
10.3390/M1569

$$$$

File : molbank-2023-M1569-s002-mod.mol

 24 28  0  0  0  0  0  0  0  0999 V2000
    3.1546   -6.9178    0.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2802   -6.8958   -0.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8240   -5.6923   -0.8654 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2443   -4.4912   -0.4595 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1127   -4.5133    0.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5719   -5.7362    0.7435 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6312   -3.1785   -0.7445 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6428   -2.2691   -0.0441 B   0  0  0  0  0  0  0  0  0  0  0  0
    2.6876   -3.2165    0.6521 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6179   -0.6993   -0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8196    0.0298   -0.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7912    1.4940   -0.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5725    2.1747   -0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3758    1.4554    0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3938   -0.0090    0.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1310    2.1179    0.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0151    1.3893    0.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0038   -0.0045    0.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1701   -0.7023    0.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0646   -0.6240   -0.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2082    0.1108   -0.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1830    1.5044   -0.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0145    2.1960   -0.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5426    4.0654   -0.0080 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 15  1  0
 11 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 12  1  0
 13 24  1  0
M  END
>  <MOL_ID>
molbank-2023-M1569-s002-mod

>  <DOI>
10.3390/M1569

$$$$

File : molbank-2023-M1568-s002.mol

 29 31  0  0  0  0  0  0  0  0999 V2000
   25.1382   -7.5754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1382   -8.6337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0548   -9.1629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9713   -8.6337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9713   -7.5754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0548   -7.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0548   -5.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9713   -5.4587    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.8879   -5.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8879   -7.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8044   -7.5754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8044   -8.6337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8879   -9.1629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8879  -10.2212    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.8044  -10.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8044  -11.8087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8879  -12.3379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7210  -12.3379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8044   -5.4587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9713   -4.4004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8879   -3.8712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8044   -4.4004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8879   -2.8129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1382   -5.4587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.0548  -10.2212    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.1382  -10.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1382  -11.8087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0548  -12.3379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2217  -12.3379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  2  0
 12 11  1  0
 13 12  2  0
  4 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 10  5  1  0
  9 19  2  0
  8 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
  7 24  2  0
  3 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
M  END
>  <MOL_ID>
molbank-2023-M1568-s002

>  <DOI>
10.3390/M1568

$$$$

File : molbank-2023-M1568-s002-mod.mol

 29 31  0  0  0  0  0  0  0  0999 V2000
    0.4193    0.8498   -2.7699 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4004    1.7848   -2.5032 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1159    2.9487   -1.8001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1980    3.1890   -1.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1988    2.2367   -1.6169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8886    1.0609   -2.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9591    0.0962   -2.6069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2123    0.3320   -2.1757 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5427    1.4426   -1.4904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5254    2.4495   -1.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8308    3.6101   -0.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8480    4.5435   -0.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5394    4.3547   -0.6282 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4254    5.3049   -0.3487 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1231    6.7281   -0.5198 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3550    7.5587   -0.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0525    9.0426   -0.3723 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7129    7.3214    1.3140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6911    1.6072   -1.1229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2551   -0.6560   -2.4631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3190   -1.6759   -1.3244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7665   -0.9775   -0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3196   -2.7769   -1.6814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7134   -0.9247   -3.2223 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1166    3.8686   -1.5470 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5027    3.4196   -1.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4082    4.6305   -1.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0857    5.2533    0.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8717    4.1850   -1.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  2  0
 12 11  1  0
 13 12  2  0
  4 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 10  5  1  0
  9 19  2  0
  8 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
  7 24  2  0
  3 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
M  END
>  <MOL_ID>
molbank-2023-M1568-s002-mod

>  <DOI>
10.3390/M1568

$$$$

File : molbank-2023-M1567-s002.mol

 26 32  0  0  0  0  0  0  0  0999 V2000
    0.5220    0.1776    0.6468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7538    1.3943    1.8482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9081    0.0861    1.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.4802    1.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4510    2.4445    1.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6415    2.5882    0.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4152    3.5263    0.8823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9532    0.4251    0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6649    0.5668   -0.8007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4777    1.7908   -0.3405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0373    1.8984   -0.7887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1940   -1.1037    1.9952 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3867   -0.9601    1.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6079   -2.2958    1.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6427   -2.2244    0.9156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2255   -0.6322   -0.9513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1115   -0.0059   -1.9952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3757    0.4205   -1.2953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0565    1.2587   -0.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1650    0.5973    0.7831 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0576   -0.3329   -1.6953 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9931    1.1700   -0.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1153    0.7033   -1.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2796   -3.3729    0.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4095   -3.5263    1.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3757    0.6027   -0.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0
  1  4  1  0
  1  9  1  0
  1 13  1  0
  2  3  1  0
  4  2  1  0
  2  5  1  0
  3  8  1  0
  3 12  1  0
  4  6  1  0
  5  7  1  0
  5 10  1  0
  7  6  1  0
  6 11  1  0
 10  8  1  0
  8 16  1  0
 20  8  1  0
 11  9  1  0
  9 21  1  0
 23  9  1  0
 10 11  1  0
 12 14  1  0
 13 15  1  0
 14 15  2  0
 14 25  1  0
 15 24  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 22 23  1  0
 22 26  1  0
M  END
>  <MOL_ID>
molbank-2023-M1567-s002

>  <DOI>
10.3390/M1567

$$$$

File : molbank-2023-M1567-s002-mod.mol

 26 32  0  0  0  0  0  0  0  0999 V2000
    0.1365    1.6501    0.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4924    2.8887   -1.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0481    2.3826   -1.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5932    2.1639    0.2648 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3477    2.0205   -2.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5190    0.9715    0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4436    1.5196   -1.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1592    1.4630   -2.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3681    0.1454    0.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4710    0.7517   -2.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5886    0.0531   -0.8066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1680    3.2931   -1.4306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5975    2.2679    1.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9277    3.6973   -0.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6772    3.2552    0.9843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0576    0.6278   -2.7329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7105   -0.2957   -3.9138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3946    0.5998   -5.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7152    1.5865   -4.7554 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3736    2.3298   -3.5848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7351   -0.6289   -0.3208 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1083   -1.8156    1.4940 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7569   -0.3269    1.5301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5336    3.7621    2.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0588    4.6802   -0.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4931   -2.2830    2.8991 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0
  1  4  1  0
  1  9  1  0
  1 13  1  0
  2  3  1  0
  4  2  1  0
  2  5  1  0
  3  8  1  0
  3 12  1  0
  4  6  1  0
  5  7  1  0
  5 10  1  0
  7  6  1  0
  6 11  1  0
 10  8  1  0
  8 16  1  0
 20  8  1  0
 11  9  1  0
  9 21  1  0
 23  9  1  0
 10 11  1  0
 12 14  1  0
 13 15  1  0
 14 15  2  0
 14 25  1  0
 15 24  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 22 23  1  0
 22 26  1  0
M  END
>  <MOL_ID>
molbank-2023-M1567-s002-mod

>  <DOI>
10.3390/M1567

$$$$

File : molbank-2023-M1566-s002.mol

 20 23  0  0  0  0  0  0  0  0999 V2000
    0.0039   -0.1420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8239   -0.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1339    0.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5055    1.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1929    0.6562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9321    0.7568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5134    0.1755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1449    1.5509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7413   -1.0235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5134   -1.3058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7622   -1.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2972   -2.3233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5250   -2.0411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2763   -1.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2138   -0.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0025   -1.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4559   -0.6872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2281   -0.9695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5055    1.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2065    2.3233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  3  6  1  0
  6  7  1  0
  6  8  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
  9 15  1  0
 13 16  1  0
 15 17  1  0
 17 16  1  0
 17 18  1  0
 18 11  1  0
 17  1  1  0
  4 19  1  0
 19 20  1  0
M  END
>  <MOL_ID>
molbank-2023-M1566-s002

>  <DOI>
10.3390/M1566

$$$$

File : molbank-2023-M1566-s002-mod.mol

 20 23  0  0  0  0  0  0  0  0999 V2000
   -1.2894    2.7935    2.9324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0698    1.6965    2.9649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7078    0.9211    1.8965 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7181    1.5718    1.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4698    2.6885    1.8759 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2858   -0.3731    1.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0863   -1.3673    2.6719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7815   -0.2040    1.2522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1019    5.9454    4.7539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1720    5.3923    6.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4358    4.5440    6.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6677    5.4094    6.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5976    5.9626    4.6377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3339    6.8108    4.4815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0635    4.7848    3.7576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5592    4.8020    3.6414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3272    3.9366    3.9137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3974    3.3835    5.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0127    1.0858    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7038    1.5592   -1.1497 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  3  6  1  0
  6  7  1  0
  6  8  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
  9 15  1  0
 13 16  1  0
 15 17  1  0
 17 16  1  0
 17 18  1  0
 18 11  1  0
 17  1  1  0
  4 19  1  0
 19 20  1  0
M  END
>  <MOL_ID>
molbank-2023-M1566-s002-mod

>  <DOI>
10.3390/M1566

$$$$

File : molbank-2023-M1565-s002.mol

  7  7  0  0  0  0  0  0  0  0999 V2000
   28.5599   -3.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2815   -3.9092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7846   -4.4266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5881   -5.1210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.1878   -5.5225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.7550   -5.0762    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.5058   -4.3989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  3  1  0
M  END
>  <MOL_ID>
molbank-2023-M1565-s002

>  <DOI>
10.3390/M1565

$$$$

File : molbank-2023-M1565-s002-mod.mol

  7  7  0  0  0  0  0  0  0  0999 V2000
   -0.0126    1.0758    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1715    1.7241    0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4375    0.9701    0.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5702   -0.3414    0.0066 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8119   -0.6677    0.0165 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5565    0.3841    0.0258 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6952    1.4953    0.0277 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  3  1  0
M  END
>  <MOL_ID>
molbank-2023-M1565-s002-mod

>  <DOI>
10.3390/M1565

$$$$

File : molbank-2023-M1564-s003.mol

 55 59  0  0  0  0            999 V2000
   -0.5632   -1.9769   -2.1243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3447   -1.0413   -1.3915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1184   -0.8628   -0.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9732    0.4174   -0.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0846   -0.4146    0.5449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3925   -0.1168    0.0521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4366   -0.3419    1.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7648    0.0028    0.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2664    1.2864    0.4862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4825    1.6038   -0.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2017    0.6350   -0.7639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7028   -0.6501   -0.8667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4842   -0.9661   -0.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4428   -1.6477   -0.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6168   -0.1089   -1.7028 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8335    0.1591   -0.1064 Pt  0  0  0  0  0  0  0  0  0  0  0  0
    3.3599   -1.2685   -0.0998 N   0  4  0  0  0  0  0  0  0  0  0  0
    4.5280   -1.1452   -0.6762 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2584   -2.3140   -0.4376 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4837   -3.1468    0.2953 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3067   -2.5250    0.5172 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1734   -3.0682    1.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6371    2.0885   -0.1125 N   0  4  0  0  0  0  0  0  0  0  0  0
    3.7591    2.4503   -0.6801 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9384    3.8199   -0.4595 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8882    4.2654    0.2681 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0706    3.2161    0.4955 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8129    3.2503    1.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6098   -0.1018    1.4859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3505   -1.0355    1.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5723   -1.9679    1.9103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2269    0.7690   -1.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5811    1.2081    0.5241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0346   -0.4241    1.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4364   -1.3902    1.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2724    0.2854    1.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7063    2.0423    1.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8724    2.6077   -0.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1536    0.8820   -1.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2649   -1.4071   -1.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0945   -1.9701   -0.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4294   -2.5276    0.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8244   -1.8583   -1.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8701   -0.2881   -1.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -2.5175   -0.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7581   -4.1326    0.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5142   -3.6112    0.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5405   -3.7459    2.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6223   -2.2517    1.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4296    1.8038   -1.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7702    4.4156   -0.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7322    5.2792    0.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0123    3.0485    2.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3561    4.2347    1.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1346    2.4929    0.8531 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 15  1  0  0  0  0
  3 30  1  0  0  0  0
  3 14  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 32  1  0  0  0  0
  4 33  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  5 34  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 35  1  0  0  0  0
  7 36  1  0  0  0  0
  8 13  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 37  1  0  0  0  0
 10 11  2  0  0  0  0
 10 38  1  0  0  0  0
 11 12  1  0  0  0  0
 11 39  1  0  0  0  0
 12 13  2  0  0  0  0
 12 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 23  1  0  0  0  0
 16 29  1  0  0  0  0
 17 21  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 44  1  0  0  0  0
 19 20  2  0  0  0  0
 19 45  1  0  0  0  0
 20 21  1  0  0  0  0
 20 46  1  0  0  0  0
 21 22  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 23 27  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 50  1  0  0  0  0
 25 26  2  0  0  0  0
 25 51  1  0  0  0  0
 26 27  1  0  0  0  0
 26 52  1  0  0  0  0
 27 28  1  0  0  0  0
 28 53  1  0  0  0  0
 28 54  1  0  0  0  0
 28 55  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
M  RAD  2  17   1  23   1
M  END
>  <MOL_ID>
molbank-2023-M1564-s003

>  <DOI>
10.3390/M1564

$$$$

File : molbank-2023-M1564-s003-mod.mol

 55 59  0  0  0  0            999 V2000
    0.9290    2.0081   -2.4346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2153    2.3143   -2.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9597    1.6952   -1.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0127    1.0858    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9383    1.6832    1.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2388    2.2334    2.1986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9643    2.1674    3.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1368    2.7722    4.5327 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7200    1.9761    5.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4820    2.5317    6.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3808    3.8817    6.5599 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5205    4.6769    5.8261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2386    4.1220    4.8128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3456    2.7315    0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8770    3.2377   -2.9715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6690    2.4807   -3.5342 Pt  0  0  0  0  0  0  0  0  0  0  0  0
   -4.0523    4.0181   -3.8359 N   0  4  0  0  0  0  0  0  0  0  0  0
   -5.1083    3.9597   -4.6060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7718    5.1888   -4.5318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0714    5.9902   -3.6961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0055    5.2912   -3.2531 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9806    5.7775   -2.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4659    1.3234   -5.2627 N   0  4  0  0  0  0  0  0  0  0  0  0
   -3.4124    1.0645   -6.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8728    0.2622   -7.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5705    0.0418   -6.8447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2945    0.6860   -5.6914 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0014    0.7141   -5.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2222    1.3248   -1.9662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1022    0.7754   -1.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0360   -0.4101   -1.1634 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9859    1.5226    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7520    1.0198    1.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8981    2.7207    3.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1823    1.1262    3.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7963    0.9207    5.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1538    1.9103    6.8539 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9736    4.3151    7.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4411    5.7315    6.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9110    4.7432    4.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7101    3.6171    0.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4087    2.9722    0.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4160    3.1086   -5.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6803    5.4530   -5.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3209    7.0070   -3.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1712    6.2412   -2.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4203    6.5119   -1.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5879    4.9415   -1.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4334    1.4122   -6.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4028   -0.1175   -7.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8763   -0.5447   -7.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0608   -0.1182   -4.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8014    0.6275   -5.7440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1062    1.6540   -4.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 15  1  0  0  0  0
  3 30  1  0  0  0  0
  3 14  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 32  1  0  0  0  0
  4 33  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  5 34  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 35  1  0  0  0  0
  7 36  1  0  0  0  0
  8 13  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 37  1  0  0  0  0
 10 11  2  0  0  0  0
 10 38  1  0  0  0  0
 11 12  1  0  0  0  0
 11 39  1  0  0  0  0
 12 13  2  0  0  0  0
 12 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 23  1  0  0  0  0
 16 29  1  0  0  0  0
 17 21  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 44  1  0  0  0  0
 19 20  2  0  0  0  0
 19 45  1  0  0  0  0
 20 21  1  0  0  0  0
 20 46  1  0  0  0  0
 21 22  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 23 27  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 50  1  0  0  0  0
 25 26  2  0  0  0  0
 25 51  1  0  0  0  0
 26 27  1  0  0  0  0
 26 52  1  0  0  0  0
 27 28  1  0  0  0  0
 28 53  1  0  0  0  0
 28 54  1  0  0  0  0
 28 55  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
M  RAD  2  17   1  23   1
M  END
>  <MOL_ID>
molbank-2023-M1564-s003-mod

>  <DOI>
10.3390/M1564

$$$$

File : molbank-2023-M1564-s002.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 35 0 0 1
M  V30 BEGIN ATOM
M  V30 1 Pt -2.398089 -0.542358 0.000000 0
M  V30 2 O -1.553503 0.041005 0.000000 0
M  V30 3 O -1.553503 -1.125721 0.000000 0
M  V30 4 N -2.981049 0.041005 0.000000 0
M  V30 5 N -2.981620 -1.125721 0.000000 0
M  V30 6 N -2.851990 0.855849 0.000000 0
M  V30 7 C -3.587070 1.230392 0.000000 0
M  V30 8 C -4.170433 0.647028 0.000000 0
M  V30 9 C -3.795891 -0.088054 0.000000 0
M  V30 10 C -3.796399 -0.996264 0.000000 0
M  V30 11 C -4.171301 -1.731161 0.000000 0
M  V30 12 C -3.588224 -2.314810 0.000000 0
M  V30 13 N -2.852959 -1.940628 0.000000 0
M  V30 14 C -0.728503 0.041005 0.000000 0
M  V30 15 C -0.728503 -1.125721 0.000000 0
M  V30 16 C -0.145140 -0.542358 0.000000 0
M  V30 17 C 0.569331 -0.954858 0.000000 0
M  V30 18 C 0.569331 -0.129858 0.000000 0
M  V30 19 C 1.283802 -0.542358 0.000000 0
M  V30 20 O 1.696302 0.172114 0.000000 0
M  V30 21 C 2.521302 0.172114 0.000000 0
M  V30 22 C 2.933802 0.886585 0.000000 0
M  V30 23 O -0.412789 0.803206 0.000000 0
M  V30 24 O -0.412791 -1.887921 0.000000 0
M  V30 25 C -2.116911 1.230392 0.000000 0
M  V30 26 C -2.118062 -2.315528 0.000000 0
M  V30 27 C 3.758801 0.886586 0.000000 0
M  V30 28 C 4.171301 1.601057 0.000000 0
M  V30 29 C 3.758801 2.315528 0.000000 0
M  V30 30 C 2.933802 2.315528 0.000000 0
M  V30 31 C 2.521302 1.601057 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 2 7 8
M  V30 8 1 8 9
M  V30 9 2 9 4
M  V30 10 2 5 10
M  V30 11 1 10 11
M  V30 12 2 11 12
M  V30 13 1 12 13
M  V30 14 1 13 5
M  V30 15 1 2 14
M  V30 16 1 3 15
M  V30 17 1 14 16
M  V30 18 1 15 16
M  V30 19 1 16 17 CFG=1
M  V30 20 1 16 18
M  V30 21 1 18 19
M  V30 22 1 19 17 CFG=1
M  V30 23 1 19 20
M  V30 24 1 20 21
M  V30 25 1 21 22
M  V30 26 2 14 23
M  V30 27 2 15 24
M  V30 28 1 6 25
M  V30 29 1 13 26
M  V30 30 2 22 27
M  V30 31 1 27 28
M  V30 32 2 28 29
M  V30 33 1 29 30
M  V30 34 2 30 31
M  V30 35 1 31 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2023-M1564-s002

>  <DOI>
10.3390/M1564

$$$$

File : molbank-2023-M1564-s002-mod.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 35 0 0 1
M  V30 BEGIN ATOM
M  V30 1 Pt -1.675079 -0.465374 2.257081 0
M  V30 2 O  -1.762972 1.482066 2.805314 0
M  V30 3 O  -3.356886 -0.744971 1.164303 0
M  V30 4 N  0.023572 -0.823578 1.093305 0
M  V30 5 N  -1.681105 -1.702375 3.941686 0
M  V30 6 N  0.002075 -0.004068 0.002017 0
M  V30 7 C  -0.003432 -0.824599 -1.115467 0
M  V30 8 C  0.023755 -2.117657 -0.608795 0
M  V30 9 C  0.035722 -2.010783 0.747371 0
M  V30 10 C  -1.657276 -2.884480 3.579283 0
M  V30 11 C  -2.752382 -3.550451 4.035327 0
M  V30 12 C  -3.509989 -2.635997 4.755908 0
M  V30 13 N  -2.798993 -1.448078 4.682380 0
M  V30 14 C  -2.371942 2.208894 1.809323 0
M  V30 15 C  -3.654323 0.422448 0.487286 0
M  V30 16 C  -3.687875 1.709469 1.270676 0
M  V30 17 C  -4.484119 2.813207 0.551417 0
M  V30 18 C  -4.798517 1.717907 2.336656 0
M  V30 19 C  -5.737558 2.251363 1.242280 0
M  V30 20 O  -6.638361 3.260569 1.702823 0
M  V30 21 C  -8.008996 2.856423 1.711001 0
M  V30 22 C  -8.864465 3.991645 2.211494 0
M  V30 23 O  -1.866913 3.218638 1.378921 0
M  V30 24 O  -3.881842 0.410671 -0.699297 0
M  V30 25 C  -0.017791 1.460775 0.010074 0
M  V30 26 C  -3.175554 -0.166194 5.283380 0
M  V30 27 C  -9.381560 4.912665 1.319736 0
M  V30 28 C  -10.166603 5.953749 1.778782 0
M  V30 29 C  -10.434555 6.073821 3.129590 0
M  V30 30 C  -9.917459 5.152802 4.021348 0
M  V30 31 C  -9.136738 4.108718 3.561701 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 15 1 2 14
M  V30 16 1 3 15
M  V30 5 1 4 6
M  V30 9 2 9 4
M  V30 10 2 5 10
M  V30 14 1 13 5
M  V30 6 1 6 7
M  V30 28 1 6 25
M  V30 7 2 7 8
M  V30 8 1 8 9
M  V30 11 1 10 11
M  V30 12 2 11 12
M  V30 13 1 12 13
M  V30 29 1 13 26
M  V30 17 1 14 16
M  V30 26 2 14 23
M  V30 18 1 15 16
M  V30 27 2 15 24
M  V30 19 1 16 17
M  V30 20 1 16 18
M  V30 22 1 19 17
M  V30 21 1 18 19
M  V30 23 1 19 20
M  V30 24 1 20 21
M  V30 25 1 21 22
M  V30 30 2 22 27
M  V30 35 1 31 22
M  V30 31 1 27 28
M  V30 32 2 28 29
M  V30 33 1 29 30
M  V30 34 2 30 31
M  V30 END BOND
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2023-M1564-s002-mod

>  <DOI>
10.3390/M1564

$$$$

File : molbank-2023-M1563-s002.mol

 31 35  0  0  0  0  0  0  0  0999 V2000
   -1.9844   -2.2918    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2315   -0.3178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0173    1.9195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4949   -0.3749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8342   -0.4583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4182   -2.3400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2090   -2.3256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1028   -2.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5257    0.8504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9593   -1.0126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1208    1.3682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3366    2.0098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2367    1.0656    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2665    0.1548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6045    2.2339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4514    1.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7264    1.7642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8450    0.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9700    0.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8522    2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1640    2.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9764    3.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4949    3.5741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0402    3.3638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2716    0.6519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1114    2.2339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4606    2.6210    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    0.2660   -0.2167    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
   -3.4819   -2.1907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3243   -3.5446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0137   -3.5741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  6  1  0
  1 10  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 14  1  0
  2 28  1  0
  3 15  1  0
  3 20  1  0
  4  5  1  0
  5 10  1  0
  5 19  1  0
  6  7  1  0
  6  8  1  0
  9 13  1  0
  9 14  1  0
  9 16  1  0
 11 16  1  0
 11 18  1  0
 11 27  1  0
 12 16  1  0
 12 17  1  0
 13 17  1  0
 13 28  1  0
 14 19  1  0
 15 17  1  0
 15 21  1  0
 18 19  1  0
 18 25  1  0
 20 22  1  0
 20 26  1  0
 21 22  1  0
 21 24  1  0
 22 23  1  0
M  END
>  <MOL_ID>
molbank-2023-M1563-s002

>  <DOI>
10.3390/M1563

$$$$

File : molbank-2023-M1563-s002-mod.mol

 31 35  0  0  0  0  0  0  0  0999 V2000
   -1.9844   -2.2918    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2315   -0.3178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0173    1.9195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4949   -0.3749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8342   -0.4583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4182   -2.3400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2090   -2.3256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1028   -2.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5257    0.8504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9593   -1.0126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1208    1.3682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3366    2.0098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2367    1.0656    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2665    0.1548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6045    2.2339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4514    1.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7264    1.7642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8450    0.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9700    0.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8522    2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1640    2.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9764    3.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4949    3.5741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0402    3.3638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2716    0.6519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1114    2.2339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4606    2.6210    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    0.2660   -0.2167    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
   -3.4819   -2.1907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3243   -3.5446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0137   -3.5741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  6  1  0
  1 10  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 14  1  0
  2 28  1  0
  3 15  1  0
  3 20  1  0
  4  5  1  0
  5 10  1  0
  5 19  1  0
  6  7  1  0
  6  8  1  0
  9 13  1  0
  9 14  1  0
  9 16  1  0
 11 16  1  0
 11 18  1  0
 11 27  1  0
 12 16  1  0
 12 17  1  0
 13 17  1  0
 13 28  1  0
 14 19  1  0
 15 17  1  0
 15 21  1  0
 18 19  1  0
 18 25  1  0
 20 22  1  0
 20 26  1  0
 21 22  1  0
 21 24  1  0
 22 23  1  0
M  END
>  <MOL_ID>
molbank-2023-M1563-s002-mod

>  <DOI>
10.3390/M1563

$$$$

File : molbank-2023-M1562-s003.mol

232240  0  0  0  0  0  0  0  0999 V2000
  -13.6656    0.8696    7.4564 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3147    1.1944    8.7832 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3562    1.2843    9.7172 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7033    1.0195    9.4319 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0677    0.8057    8.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0321    0.8301    7.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8565    1.3946    9.1925 C   0  0  1  0  0  0  0  0  0  0  0  0
  -16.7362    0.9691   10.5516 C   0  0  2  0  0  0  0  0  0  0  0  0
  -17.2660    2.3490   10.9035 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4097    2.8397    9.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5605    3.4930    8.4842 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2360    4.8325    8.7479 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5261    5.5157    9.9372 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2472    4.7941   10.9073 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7387    3.5243   10.5792 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5730    3.1451   11.8232 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0658    4.3665   12.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.2745    4.8573   11.7728 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.8913    4.1024   10.7709 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.4906    2.8157   10.3964 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4477    5.3582   12.3114 C   0  0  1  0  0  0  0  0  0  0  0  0
  -16.3779    5.0366   13.4755 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.7824    6.0632   12.5322 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3127    4.0270   14.6127 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1758    5.8941   13.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8619    7.4702   12.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1179    8.0250   12.8371 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2880    7.2990   13.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9428    5.3176   12.7822 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7659    0.8145    6.4180 O   0  0  0  0  0  0  0  0  0  0  0  0
  -17.3696    0.7807    7.6573 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1684    2.9420    7.2833 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0481    6.7676   10.2417 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7608    8.2524   12.3021 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4447    7.9721   13.4213 O   0  0  0  0  0  0  0  0  0  0  0  0
  -18.7759    6.0948   12.0686 O   0  0  0  0  0  0  0  0  0  0  0  0
  -19.7277    6.1542   13.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.8051    7.1775   12.7701 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.8544    6.6456   12.0648 N   0  0  0  0  0  0  0  0  0  0  0  0
  -20.5046    1.7020   10.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.6283    2.5831    9.5044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0248    7.3578    9.4580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3285    1.9881    5.9432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9762    2.1525    5.7755 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5499    8.1047    8.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8444    2.4324    7.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.1710   -0.3903    6.5438 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.1304   -1.1388    5.3936 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3913   -0.5066    6.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2457   -0.6615    4.5535 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9926   -0.3847    4.0742 N   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0100    8.7603   12.3881 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1929   10.2177   12.7821 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.3676   10.5121   13.4338 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9378    9.4064   11.4962 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8961   10.7305   12.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1377   11.7030   11.6545 N   0  0  0  0  0  0  0  0  0  0  0  0
  -17.9207   -0.4999    7.4169 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.2456    2.0934    9.5100 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1649   -1.0159    3.8559 O   0  0  0  0  0  0  0  0  0  0  0  0
  -20.1228    0.3014    6.8241 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5064   10.9339   13.2799 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3928   11.0719   12.4798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6391    8.7732    7.4592 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7194    8.1588    7.9412 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0251    1.5111    5.0789 O   0  0  0  0  0  0  0  0  0  0  0  0
  -20.7256    8.3434   13.0827 O   0  0  0  0  0  0  0  0  0  0  0  0
  -21.9462    2.3484    8.1934 N   0  0  0  0  0  0  0  0  0  0  0  0
  -22.1992    3.4100   10.1775 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1661    3.6635   15.3273 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2119    2.7184   16.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4112    2.1061   16.7519 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.5539    2.4876   16.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.5099    3.4141   15.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5770    1.1968   17.7607 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0195   -0.7717   20.5410 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7098   -1.4947   21.7101 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7459   -2.3157   22.5797 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4940   -2.9738   23.7511 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5798   -3.8424   24.6284 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3542   -4.4632   25.8027 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4611   -5.3526   26.6816 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2421   -5.9653   27.8553 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3577   -6.8733   28.7237 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1438   -7.4919   29.8871 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0667   -0.0551   19.6763 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4849    0.7806   18.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2953    0.4138   10.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2534   -0.4640    9.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6928   -1.3622   10.7994 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1407   -1.4533   12.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1744   -0.5708   12.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7310    0.3309   11.5528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6544   -2.3042   13.0854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1212   -5.0119   13.7542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8506   -5.8828   14.9938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6951   -6.8779   14.7878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4666   -7.7463   16.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3074   -8.7435   15.8698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1140   -9.6039   17.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9491  -10.5986   16.9946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7779  -11.4553   18.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6082  -12.4453   18.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4496  -13.2983   19.4064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2748   -4.0221   13.9954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5980   -3.1724   12.7634 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3214    0.1711   11.7844 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0479    0.2549   12.9801 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6988   -0.4821   14.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5851   -1.3334   14.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9391   -1.4971   12.9021 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3028   -0.7884   11.7563 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1812   -2.1006   15.1987 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3535   -3.8960   18.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5931   -4.7900   19.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4869   -5.3511   20.4068 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6822   -6.2375   21.3726 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5376   -6.8070   22.5162 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7062   -7.7022   23.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5362   -8.2744   24.6110 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6905   -9.1737   25.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5053   -9.7373   26.7027 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6505  -10.6259   27.6165 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4172   -3.3645   17.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1039   -2.4146   16.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0416    4.4030   13.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4309    4.6230   14.7548 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9602    3.8326   15.8075 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0655    2.7720   15.6025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6371    2.5978   14.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0981    3.3881   13.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4948    2.0064   16.5895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5822    2.0365   20.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6218    1.1686   21.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6139    1.5488   22.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6649    0.6508   23.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6844    0.9765   24.8853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7609    0.0405   25.6837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7960    0.3275   27.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8912   -0.6374   27.9789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9267   -0.3712   29.4922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0285   -1.3490   30.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6088    1.6043   18.7690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5351    2.4736   17.9143 C   0  0  0  0  0  0  0  0  0  0  0  0
  -23.0181    7.4184   11.5980 C   0  0  0  0  0  0  0  0  0  0  0  0
  -23.6235    8.3893   12.6347 C   0  0  0  0  0  0  0  0  0  0  0  0
  -25.0308    8.8932   12.2951 N   0  3  0  0  0  0  0  0  0  0  0  0
  -25.4091   10.0536   13.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
  -26.0595    7.7822   12.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5894   -0.4667    2.6557 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4795   -1.2984    1.7042 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9318   -1.4987    0.2833 N   0  3  0  0  0  0  0  0  0  0  0  0
  -20.2300   -1.1137    4.4154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2657    1.7263    4.5581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5739    2.6383    3.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8901    2.2424    2.0357 N   0  3  0  0  0  0  0  0  0  0  0  0
   -6.4568    3.1907    0.9741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3852    2.4002    2.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0108   -2.2367   -0.5121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6621   -2.3341    0.3069 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.0447   -2.1685    3.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.2222   -2.3318    2.3336 N   0  3  0  0  0  0  0  0  0  0  0  0
  -23.0490    3.0530    7.5224 C   0  0  0  0  0  0  0  0  0  0  0  0
  -23.5516    2.2667    6.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
  -24.8840    2.7836    5.7320 N   0  3  0  0  0  0  0  0  0  0  0  0
  -20.8759   -3.4958    1.4081 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.5009   -2.7059    3.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
  -26.0236    2.4549    6.6932 C   0  0  0  0  0  0  0  0  0  0  0  0
  -24.7856    4.2756    5.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.7043   11.9177   13.7254 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.9572   12.1371   14.5973 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.3962   13.6135   14.6764 N   0  3  0  0  0  0  0  0  0  0  0  0
  -21.5943   13.6932   15.6252 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.2732   14.4882   15.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9940   13.0675   12.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3901   14.0909   11.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2626   15.5689   11.5125 N   0  3  0  0  0  0  0  0  0  0  0  0
  -12.1655   15.8862   12.6913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8255   15.9011   11.8715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1736    8.7710    7.6100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6321   10.1905    7.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1203   10.2886    7.0638 N   0  3  0  0  0  0  0  0  0  0  0  0
   -4.8057   11.7800    6.9371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7730    9.5799    5.7635 C   0  0  0  0  0  0  0  0  0  0  0  0
  -25.0693    9.4274   10.8695 C   0  0  0  0  0  0  0  0  0  0  0  0
  -25.3727    9.6830   14.6921 C   0  0  0  0  0  0  0  0  0  0  0  0
  -26.3077    9.2315   15.3147 O   0  0  0  0  0  0  0  0  0  0  0  0
  -24.1459    9.9436   15.2167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3489    9.6499    8.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3824   12.0676    6.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5375   12.0655    7.5401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0629   12.2860    5.3336 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6153   -0.1514   -0.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7158   -2.3144   -2.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0886   -3.1978   -2.5437 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2736   -1.2528   -2.6468 O   0  0  0  0  0  0  0  0  0  0  0  0
  -21.4403   -1.1122    1.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.8076    0.1813    2.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.7584    0.3583    2.8841 O   0  0  0  0  0  0  0  0  0  0  0  0
  -20.9044    1.1538    1.8491 O   0  0  0  0  0  0  0  0  0  0  0  0
  -25.1202    2.0761    4.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
  -27.3953    2.8172    6.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
  -27.6918    4.1109    6.4256 O   0  0  0  0  0  0  0  0  0  0  0  0
  -28.1118    2.0541    5.5301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2277    0.8050    1.6730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1746    2.7569   -0.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9899    3.2612   -0.8843 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9400    2.0922   -1.1215 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7152   16.3687   10.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5785   17.8769   10.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3744   18.2919    9.9772 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4429   18.6035   10.8864 O   0  0  0  0  0  0  0  0  0  0  0  0
  -20.8002   14.1093   13.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.2844   15.0556   15.6120 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.9490   16.0100   16.2769 O   0  0  0  0  0  0  0  0  0  0  0  0
  -23.3205   15.0451   14.7301 O   0  0  0  0  0  0  0  0  0  0  0  0
  -28.8973    4.6357    5.9409 C   0  0  0  0  0  0  0  0  0  0  0  0
  -28.7501    5.0433    4.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.1200    2.4252    2.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.9970    3.3547    1.9532 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1032   -1.1648   -4.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7144    0.1481   -4.5153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6361    3.0761   -2.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4120    4.0300   -3.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1874   12.3409    7.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4012   12.1033    8.5765 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1241   19.6697    9.9619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7247   19.9035    9.4011 C   0  0  0  0  0  0  0  0  0  0  0  0
  -24.0271   16.2346   14.5072 C   0  0  0  0  0  0  0  0  0  0  0  0
  -23.3129   17.0917   13.4646 C   0  0  0  0  0  0  0  0  0  0  0  0
  -23.9489    9.6326   16.5682 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.5011    9.9429   16.9354 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  6  1  1  0
  1 30  1  0
  2  3  1  0
  2  7  1  0
  3  4  2  0
  4  5  1  0
  4  8  1  0
  5  6  2  0
  5 31  1  0
  7 10  1  0
  7 88  1  0
  8  9  1  0
107  8  1  0
  9 16  2  0
 20  9  1  0
 10 11  2  0
 15 10  1  0
 11 12  1  0
 11 32  1  0
 12 13  2  0
 13 14  1  0
 13 33  1  0
 14 15  2  0
 14 21  1  0
 16 17  1  0
 17 18  2  0
 17 22  1  0
 18 19  1  0
 18 36  1  0
 19 20  2  0
 20 59  1  0
 21 23  1  0
126 21  1  0
 22 24  1  0
 22 25  1  0
 23 26  2  0
 29 23  1  0
 24 70  2  0
 74 24  1  0
 28 25  1  0
 25 29  2  0
 26 27  1  0
 26 34  1  0
 27 28  2  0
 28 35  1  0
 30 49  1  0
 31 58  1  0
 32 46  1  0
 33 42  1  0
 34 55  1  0
 35 52  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 67  2  0
 39145  1  0
 40 41  1  0
 59 40  1  0
 41 68  1  0
 41 69  2  0
 42 45  1  0
 43 44  1  0
 46 43  1  0
 43 66  2  0
 44154  1  0
 45 64  1  0
 45 65  2  0
 47 48  1  0
 58 47  1  0
 47 61  2  0
 48153  1  0
 49 50  1  0
 51 50  1  0
 50 60  2  0
 51150  1  0
 52 53  1  0
 53 54  1  0
 53 63  2  0
 54170  1  0
 55 56  1  0
 56 57  1  0
 56 62  2  0
 57175  1  0
 64180  1  0
 68163  1  0
 70 71  1  0
 71 72  2  0
 72 73  1  0
 72 75  1  0
 73 74  2  0
 75 87  1  0
 76 77  1  0
 76 86  1  0
 77 78  1  0
 78 79  1  0
 79 80  1  0
 80 81  1  0
 81 82  1  0
 82 83  1  0
 83 84  1  0
 84 85  1  0
 86 87  1  0
 88 89  2  0
 93 88  1  0
 89 90  1  0
 90 91  2  0
 91 92  1  0
 91 94  1  0
 92 93  2  0
 94106  1  0
 95 96  1  0
 95105  1  0
 96 97  1  0
 97 98  1  0
 98 99  1  0
 99100  1  0
100101  1  0
101102  1  0
102103  1  0
103104  1  0
105106  1  0
107108  2  0
112107  1  0
108109  1  0
109110  2  0
110111  1  0
110113  1  0
111112  2  0
113125  1  0
114115  1  0
114124  1  0
115116  1  0
116117  1  0
117118  1  0
118119  1  0
119120  1  0
120121  1  0
121122  1  0
122123  1  0
124125  1  0
126127  2  0
131126  1  0
127128  1  0
128129  2  0
129130  1  0
129132  1  0
130131  2  0
132144  1  0
133134  1  0
133143  1  0
134135  1  0
135136  1  0
136137  1  0
137138  1  0
138139  1  0
139140  1  0
140141  1  0
141142  1  0
143144  1  0
145146  1  0
146147  1  0
147148  1  0
147149  1  0
147185  1  0
148186  1  0
150151  1  0
151152  1  0
152159  1  0
152160  1  0
152193  1  0
153161  1  0
154155  1  0
155156  1  0
156157  1  0
156158  1  0
156205  1  0
157206  1  0
159194  1  0
161162  1  0
162166  1  0
162167  1  0
162197  1  0
163164  1  0
164165  1  0
165168  1  0
165169  1  0
165201  1  0
168202  1  0
170171  1  0
171172  1  0
172173  1  0
172174  1  0
172213  1  0
173214  1  0
175176  1  0
176177  1  0
177178  1  0
177179  1  0
177209  1  0
180181  1  0
181182  1  0
182183  1  0
182184  1  0
182189  1  0
183190  1  0
186187  2  0
186188  1  0
188231  1  0
190191  1  0
190192  2  0
191225  1  0
194195  2  0
194196  1  0
196221  1  0
197198  1  0
198199  2  0
198200  1  0
200219  1  0
202203  1  0
202204  2  0
203217  1  0
206207  1  0
206208  2  0
207223  1  0
209210  1  0
210211  1  0
210212  2  0
211227  1  0
214215  2  0
214216  1  0
216229  1  0
217218  1  0
219220  1  0
221222  1  0
223224  1  0
225226  1  0
227228  1  0
229230  1  0
231232  1  0
M  CHG  8 147   1 152   1 156   1 162   1 165   1 172   1 177   1 182   1
M  END
>  <MOL_ID>
molbank-2023-M1562-s003

>  <DOI>
10.3390/M1562

$$$$

File : molbank-2023-M1562-s003-mod.mol

232240  0  0  0  0  0  0  0  0999 V2000
   -6.5790   -8.0283   -0.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7346   -9.1802   -0.8328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0049   -9.6111   -1.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1267   -8.8746   -0.8105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9670   -7.6969   -0.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6944   -7.2896    0.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5480   -9.9782   -1.3100 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.4684   -9.4014   -1.2434 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.8635   -8.7780   -2.5561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5232   -9.0710   -1.9284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3206   -8.7290   -1.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4120   -7.9357   -2.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7288   -7.4440   -3.3044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9648   -7.7323   -3.8632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8358   -8.5627   -3.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9760   -7.9253   -3.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3101   -7.3341   -4.3952 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5491   -7.5875   -4.9676 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4305   -8.4584   -4.3466 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0818   -9.0679   -3.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3472   -7.1711   -5.2075 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.3312   -6.4251   -5.0936 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7470   -7.5958   -5.5729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9781   -5.2741   -4.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1163   -7.2020   -5.5245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9304   -8.6502   -6.4561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2097   -8.9856   -6.8703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2950   -8.2555   -6.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8452   -6.9119   -5.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3487   -7.5943    0.2938 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0123   -6.8946    0.2268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9578   -9.0992   -0.0910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8058   -6.7096   -3.9816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8633   -9.3576   -6.9107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5416   -8.5645   -6.8614 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9071   -6.9842   -6.1304 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2536   -7.1714   -6.5706 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4722   -6.4136   -7.8548 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6767   -6.4445   -8.4588 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1732  -10.1922   -3.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9917  -11.2068   -2.5295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5614   -6.4649   -3.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4626   -9.1168    1.7833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3229   -8.7940    2.4261 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3277   -5.6418   -4.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6355   -8.7579    0.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9764   -4.9350    1.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9305   -3.6888    1.7278 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2973   -6.4567    1.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8642   -6.0264    1.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5592   -5.0457    2.2091 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6411   -9.5670   -7.8748 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0928   -9.8785   -8.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4290  -10.8636   -8.9888 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1335  -10.4285   -7.8175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8391  -11.0926   -8.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8489  -12.1355   -9.0642 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6999   -5.6436    0.8428 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9427   -9.9635   -2.5959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9854   -6.5626    0.6952 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0449   -5.4863    1.0575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7887  -10.6887   -7.7586 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9587   -9.2427   -7.5695 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5599   -5.2871   -3.8039 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0655   -5.2985   -5.3138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3491   -9.6960    2.3745 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5643   -5.7761   -8.3448 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1996  -11.5808   -2.9959 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5636  -11.6867   -1.5012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3668   -3.9909   -4.5327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0433   -2.9307   -3.7083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3278   -3.1544   -2.5410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9389   -4.4429   -2.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2698   -5.5005   -3.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0080   -2.1130   -1.7285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2151   -1.4553    1.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9503   -0.1668    2.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1601   -0.4930    3.5571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8953    0.7956    4.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1052    0.4694    5.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8404    1.7579    6.3886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0502    1.4317    7.6575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7854    2.7203    8.4388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9952    2.3941    9.7077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7304    3.6826   10.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0052   -1.1291    0.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2700   -2.4177   -0.5433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0184  -10.8471   -0.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1327  -10.4434    1.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441  -11.2445    2.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0383  -12.4548    1.8120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9249  -12.8576    0.4893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4202  -12.0555   -0.5206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5565  -13.2444    2.8076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8133  -16.5426    3.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3355  -17.2893    4.4994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6812  -18.6086    4.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2034  -19.3552    5.3316 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4509  -20.6746    4.9167 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9287  -21.4212    6.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5829  -22.7405    5.7489 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0607  -23.4872    6.9960 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7150  -24.8065    6.5811 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1928  -25.5531    7.8282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4676  -15.2233    3.6672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9454  -14.4767    2.4201 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5135   -9.1806   -0.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7484  -10.1528    0.7625 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7111   -9.9517    1.7326 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4425   -8.7729    1.7485 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2049   -7.7989    0.7896 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2371   -8.0025   -0.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3904   -8.5728    2.7015 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8860   -5.9679    3.7510 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.9028   -5.9243    4.8934 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.6674   -4.5999    4.8453 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.6842   -4.5563    5.9877 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.4488   -3.2320    5.9396 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.4657   -3.1884    7.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.2303   -1.8640    7.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
  -23.2471   -1.8204    8.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
  -24.0117   -0.4960    8.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
  -25.0285   -0.4524    9.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1214   -7.2923    3.7990 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1046   -7.3359    2.6566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2629   -5.6656   -5.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9857   -4.9822   -6.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9080   -3.6029   -6.3606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1083   -2.9036   -5.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3863   -3.5917   -4.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4686   -4.9706   -4.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0320   -1.5467   -5.1703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3569    1.3203   -2.7642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2317    2.8337   -2.9505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4644    3.5336   -1.6100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3392    5.0470   -1.7964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5719    5.7469   -0.4559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4467    7.2604   -0.6423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6794    7.9602    0.6982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5542    9.4737    0.5119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7870   10.1736    1.8524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6617   11.6870    1.6660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1241    0.6204   -4.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2493   -0.8931   -3.9183 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8891   -5.7078   -9.7072 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3309   -5.9083  -10.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5439   -5.1696  -11.4303 N   0  3  0  0  0  0  0  0  0  0  0  0
  -17.9281   -5.3621  -11.8829 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2974   -3.7394  -11.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1660   -4.6275    2.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0960   -3.5076    3.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6990   -3.0882    3.5982 N   0  3  0  0  0  0  0  0  0  0  0  0
  -12.1714   -3.0001    2.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1548   -9.1428    3.8390 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167   -8.6670    4.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3852   -9.0168    5.7389 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.7021   -8.5599    6.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3339   -8.3663    6.5323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6318   -2.0130    4.5969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1704   -2.6005    2.3173 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8413   -1.6117    2.6429 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0855   -0.9210    3.0073 N   0  3  0  0  0  0  0  0  0  0  0  0
  -16.9954  -12.5671   -2.2609 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.3128  -12.8120   -2.9993 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.1107  -13.8010   -2.2622 N   0  3  0  0  0  0  0  0  0  0  0  0
  -13.9368   -0.7856    1.8178 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7954   -1.6988    4.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.3757  -14.0362   -2.9712 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.3617  -15.0610   -2.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8403  -11.1663   -9.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9448  -12.3170  -10.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3599  -12.6206  -10.4935 N   0  3  0  0  0  0  0  0  0  0  0  0
  -14.4603  -13.7254  -11.4565 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0086  -13.0086   -9.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5906  -12.7812   -9.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8799  -13.9278  -10.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6181  -14.5752  -10.8001 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.7412  -13.5924  -11.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9555  -15.1046   -9.6007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243   -4.4870   -4.6750 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7567   -4.2250   -3.9699 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6234   -3.4226   -4.8434 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.9026   -3.1710   -4.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8669   -4.1518   -6.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6192   -5.6688  -12.4569 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.1402   -4.6231  -13.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.2476   -3.9572  -13.6479 O   0  0  0  0  0  0  0  0  0  0  0  0
  -19.3207   -4.7045  -13.8127 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9674   -2.1426   -5.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8141   -2.3994   -5.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0611   -2.0944   -4.6933 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4225   -2.0553   -6.1756 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1021   -4.2317    4.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7932   -1.5419    4.7327 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6794   -2.1228    4.1522 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0779   -0.4770    5.4987 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7686    0.4120    3.5370 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0402    1.0974    3.9661 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1098    0.5825    3.7407 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9847    2.2799    4.5988 O   0  0  0  0  0  0  0  0  0  0  0  0
  -19.3928  -13.2948   -0.9123 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.1745  -15.0836   -2.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.3119  -15.5553   -2.7739 O   0  0  0  0  0  0  0  0  0  0  0  0
  -20.7913  -15.4989   -1.1714 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2883  -10.4739    5.8984 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9080   -8.9898    7.6324 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0928   -8.7877    8.2300 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0065   -9.5163    8.2408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8959  -15.6761  -11.7323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6082  -16.3779  -12.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6321  -17.4974  -12.8191 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4459  -15.9330  -11.6903 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0261  -11.4315  -11.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9110  -14.0667  -11.6801 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7757  -13.3803  -11.1892 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2425  -15.1333  -12.4246 O   0  0  0  0  0  0  0  0  0  0  0  0
  -23.0294  -16.5629   -2.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
  -24.2900  -16.9756   -2.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2489    2.8820    4.9829 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9861    4.2150    5.6865 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4719   -0.0797    5.5832 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5993    1.1431    6.4940 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2194   -9.2270    9.6082 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6288   -8.9152   10.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8831   -1.3494   -5.6301 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2597   -1.0969   -5.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6461  -18.1199  -13.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4192  -19.3736  -13.9614 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.6589  -15.4020  -12.5975 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.8392  -16.6468  -13.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.4537   -3.9666  -15.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.8569   -4.1793  -15.6277 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  6  1  1  0
  1 30  1  0
  2  3  1  0
  2  7  1  0
  3  4  2  0
  4  5  1  0
  4  8  1  0
  5  6  2  0
  5 31  1  0
  7 10  1  0
  7 88  1  0
  8  9  1  0
107  8  1  0
  9 16  2  0
 20  9  1  0
 10 11  2  0
 15 10  1  0
 11 12  1  0
 11 32  1  0
 12 13  2  0
 13 14  1  0
 13 33  1  0
 14 15  2  0
 14 21  1  0
 16 17  1  0
 17 18  2  0
 17 22  1  0
 18 19  1  0
 18 36  1  0
 19 20  2  0
 20 59  1  0
 21 23  1  0
126 21  1  0
 22 24  1  0
 22 25  1  0
 23 26  2  0
 29 23  1  0
 24 70  2  0
 74 24  1  0
 28 25  1  0
 25 29  2  0
 26 27  1  0
 26 34  1  0
 27 28  2  0
 28 35  1  0
 30 49  1  0
 31 58  1  0
 32 46  1  0
 33 42  1  0
 34 55  1  0
 35 52  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 67  2  0
 39145  1  0
 40 41  1  0
 59 40  1  0
 41 68  1  0
 41 69  2  0
 42 45  1  0
 43 44  1  0
 46 43  1  0
 43 66  2  0
 44154  1  0
 45 64  1  0
 45 65  2  0
 47 48  1  0
 58 47  1  0
 47 61  2  0
 48153  1  0
 49 50  1  0
 51 50  1  0
 50 60  2  0
 51150  1  0
 52 53  1  0
 53 54  1  0
 53 63  2  0
 54170  1  0
 55 56  1  0
 56 57  1  0
 56 62  2  0
 57175  1  0
 64180  1  0
 68163  1  0
 70 71  1  0
 71 72  2  0
 72 73  1  0
 72 75  1  0
 73 74  2  0
 75 87  1  0
 76 77  1  0
 76 86  1  0
 77 78  1  0
 78 79  1  0
 79 80  1  0
 80 81  1  0
 81 82  1  0
 82 83  1  0
 83 84  1  0
 84 85  1  0
 86 87  1  0
 88 89  2  0
 93 88  1  0
 89 90  1  0
 90 91  2  0
 91 92  1  0
 91 94  1  0
 92 93  2  0
 94106  1  0
 95 96  1  0
 95105  1  0
 96 97  1  0
 97 98  1  0
 98 99  1  0
 99100  1  0
100101  1  0
101102  1  0
102103  1  0
103104  1  0
105106  1  0
107108  2  0
112107  1  0
108109  1  0
109110  2  0
110111  1  0
110113  1  0
111112  2  0
113125  1  0
114115  1  0
114124  1  0
115116  1  0
116117  1  0
117118  1  0
118119  1  0
119120  1  0
120121  1  0
121122  1  0
122123  1  0
124125  1  0
126127  2  0
131126  1  0
127128  1  0
128129  2  0
129130  1  0
129132  1  0
130131  2  0
132144  1  0
133134  1  0
133143  1  0
134135  1  0
135136  1  0
136137  1  0
137138  1  0
138139  1  0
139140  1  0
140141  1  0
141142  1  0
143144  1  0
145146  1  0
146147  1  0
147148  1  0
147149  1  0
147185  1  0
148186  1  0
150151  1  0
151152  1  0
152159  1  0
152160  1  0
152193  1  0
153161  1  0
154155  1  0
155156  1  0
156157  1  0
156158  1  0
156205  1  0
157206  1  0
159194  1  0
161162  1  0
162166  1  0
162167  1  0
162197  1  0
163164  1  0
164165  1  0
165168  1  0
165169  1  0
165201  1  0
168202  1  0
170171  1  0
171172  1  0
172173  1  0
172174  1  0
172213  1  0
173214  1  0
175176  1  0
176177  1  0
177178  1  0
177179  1  0
177209  1  0
180181  1  0
181182  1  0
182183  1  0
182184  1  0
182189  1  0
183190  1  0
186187  2  0
186188  1  0
188231  1  0
190191  1  0
190192  2  0
191225  1  0
194195  2  0
194196  1  0
196221  1  0
197198  1  0
198199  2  0
198200  1  0
200219  1  0
202203  1  0
202204  2  0
203217  1  0
206207  1  0
206208  2  0
207223  1  0
209210  1  0
210211  1  0
210212  2  0
211227  1  0
214215  2  0
214216  1  0
216229  1  0
217218  1  0
219220  1  0
221222  1  0
223224  1  0
225226  1  0
227228  1  0
229230  1  0
231232  1  0
M  CHG  8 147   1 152   1 156   1 162   1 165   1 172   1 177   1 182   1
M  END
>  <MOL_ID>
molbank-2023-M1562-s003-mod

>  <DOI>
10.3390/M1562

$$$$

File : molbank-2023-M1562-s002.mol

216224  0  0  0  0  0  0  0  0999 V2000
  -15.2639  -10.1649   -2.0838 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0411   -9.5495   -0.8353 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1147   -9.4768    0.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.3536  -10.0796   -0.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.5975  -10.6913   -1.4201 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5508  -10.6558   -2.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6562   -9.0832   -0.4073 C   0  0  1  0  0  0  0  0  0  0  0  0
  -18.4108  -10.0632    0.9123 C   0  0  2  0  0  0  0  0  0  0  0  0
  -18.8417   -8.6286    1.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4198   -7.5879   -0.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6380   -6.8632   -1.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4737   -5.4867   -0.9494 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8359   -4.8040    0.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4765   -5.5819    1.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8286   -6.9081    0.9185 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.4261   -7.9679    2.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.8407   -6.6758    2.6606 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.6257   -5.9600    1.7408 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.8758   -6.5824    0.5120 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.6431   -7.9364    0.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6669   -5.0387    2.6059 C   0  0  1  0  0  0  0  0  0  0  0  0
  -18.4364   -6.0816    3.9951 C   0  0  1  0  0  0  0  0  0  0  0  0
  -15.0534   -4.5579    3.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.3616   -7.1002    5.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.2855   -5.1113    3.8565 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2914   -3.2043    3.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3213   -2.9617    4.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.3411   -3.8694    4.5078 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1114   -5.4584    3.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3339  -10.1747   -3.0958 O   0  0  0  0  0  0  0  0  0  0  0  0
  -18.8007  -11.3076   -1.6423 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1281   -7.4161   -2.3010 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4968   -3.4966    0.4823 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3895   -2.2025    3.0559 O   0  0  0  0  0  0  0  0  0  0  0  0
  -18.2452   -3.6148    5.5041 O   0  0  0  0  0  0  0  0  0  0  0  0
  -20.0001   -4.6505    1.9231 O   0  0  0  0  0  0  0  0  0  0  0  0
  -21.3782   -4.5169    2.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.9393   -3.1271    1.9475 C   0  0  0  0  0  0  0  0  0  0  0  0
  -23.2524   -3.1384    1.5559 N   0  0  0  0  0  0  0  0  0  0  0  0
  -21.2124   -9.1241   -1.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.4276   -8.2205   -1.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7260   -2.7754   -0.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1325   -8.2334   -3.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8175   -7.8595   -3.5161 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5470   -2.3478   -1.6812 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7946   -7.8597   -2.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.7292  -12.1820   -3.6590 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.4654  -10.9728   -4.2371 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6197  -11.3889   -3.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0624  -11.5390   -4.6301 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7075  -10.3618   -5.2273 N   0  0  0  0  0  0  0  0  0  0  0  0
  -19.3770   -2.8637    5.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.1118   -1.3736    5.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.3766   -0.8388    3.8200 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8447   -1.3870    1.9902 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2951    0.0185    2.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9358    0.0992    2.0059 N   0  0  0  0  0  0  0  0  0  0  0  0
  -18.8643  -12.4691   -2.4470 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.9612   -8.4603   -0.9849 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9693  -12.6074   -5.1858 O   0  0  0  0  0  0  0  0  0  0  0  0
  -20.6119  -12.9141   -4.0362 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9933    0.9953    2.2329 O   0  0  0  0  0  0  0  0  0  0  0  0
  -18.7827   -0.6958    5.9923 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8914   -2.1119   -2.8603 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7420   -2.1856   -1.6267 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7194   -8.8000   -4.3136 O   0  0  0  0  0  0  0  0  0  0  0  0
  -21.3027   -2.1091    2.0788 O   0  0  0  0  0  0  0  0  0  0  0  0
  -23.5265   -8.8631   -1.7330 N   0  0  0  0  0  0  0  0  0  0  0  0
  -22.4455   -7.0494   -0.9349 O   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1803   -7.4644    5.7615 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1899   -8.3973    6.8034 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.3751   -9.0100    7.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.5424   -8.6586    6.5484 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.5414   -7.7376    5.5046 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.4976   -9.8906    8.2765 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8220  -11.5983   11.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.4494  -12.2883   12.3734 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4307  -13.0662   13.2187 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1116  -13.7181   14.4332 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1411  -14.5700   15.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8442  -15.2031   16.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8975  -16.0951   17.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6079  -16.7277   18.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6725  -17.6459   19.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3893  -18.2970   20.4943 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.9185  -10.9647   10.2840 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.3866  -10.1934    9.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0459   -9.9849    0.6682 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9624  -10.8258    0.3732 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4168  -11.7113    1.3060 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9118  -11.8124    2.6130 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9866  -10.9654    2.9091 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5346  -10.0829    1.9767 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4589  -12.6753    3.5789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0817  -15.5223    4.2131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8853  -16.4380    5.4327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7014  -17.4064    5.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5602  -18.3180    6.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3301  -19.2376    6.4288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2307  -20.1388    7.6713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9703  -21.0190    7.6673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9015  -21.9114    8.9183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6267  -22.7688    8.9549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5742  -23.6580   10.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2110  -14.5059    4.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4662  -13.6096    3.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.0378  -10.8399    2.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.9169  -10.8953    3.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.5964  -11.5754    4.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.3676  -12.2300    4.5981 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5425  -12.2536    3.4656 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8619  -11.5887    2.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9718  -12.9281    5.7097 O   0  0  0  0  0  0  0  0  0  0  0  0
  -18.1149  -14.7351    8.8058 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.2964  -15.5349    9.8335 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.1438  -16.1193   10.9754 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.2732  -16.9481   11.9350 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.0628  -17.5394   13.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1609  -18.4099   14.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.9125  -19.0085   15.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9983  -19.9052   16.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.7314  -20.5001   17.2680 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8090  -21.3930   18.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1975  -14.1570    7.7158 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.9262  -13.3194    6.6627 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0814   -5.9668    3.6694 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4761   -5.8902    5.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8959   -6.6863    6.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8832   -7.6132    5.7165 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4447   -7.6302    4.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0124   -6.8290    3.3938 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2281   -8.3842    6.6443 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4472   -8.5757   10.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4851   -9.4531   11.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5531   -9.1507   12.6438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6181  -10.0671   13.4506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7030   -9.8062   14.9638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7999  -10.7647   15.7582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8965  -10.5369   17.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0164  -11.5255   18.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1156  -11.3143   19.5782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2465  -12.3149   20.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3881   -8.9059    8.8185 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3532   -8.0446    8.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
  -24.0412   -1.9207    1.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
  -24.5478   -1.3512    2.6571 C   0  0  0  0  0  0  0  0  0  0  0  0
  -25.7713   -0.4321    2.5623 N   0  3  0  0  0  0  0  0  0  0  0  0
  -26.0419    0.2440    3.8911 C   0  0  0  0  0  0  0  0  0  0  0  0
  -27.0066   -1.2113    2.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2361  -10.3075   -6.6198 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3276  -10.7653   -7.6100 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8439  -11.1179   -9.0241 N   0  3  0  0  0  0  0  0  0  0  0  0
  -20.3349  -10.3911   -5.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0314   -8.0905   -4.7329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5235   -7.1626   -5.8589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0779   -7.5578   -7.2706 N   0  3  0  0  0  0  0  0  0  0  0  0
   -8.7037   -6.5196   -8.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5614   -7.5161   -7.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1009  -11.5114   -9.7737 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8471  -12.2669   -8.9709 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.5796  -11.2860   -6.4959 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.0301  -11.2911   -6.9889 N   0  3  0  0  0  0  0  0  0  0  0  0
  -24.7943   -8.1722   -2.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
  -24.9944   -8.0518   -3.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
  -26.1258   -7.1174   -3.9575 N   0  3  0  0  0  0  0  0  0  0  0  0
  -22.0760  -12.2331   -8.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.9718  -11.8906   -5.9524 C   0  0  0  0  0  0  0  0  0  0  0  0
  -27.4116   -7.5983   -3.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
  -25.7887   -5.6891   -3.5499 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.5366    0.6068    3.6356 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.9142    0.9805    4.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.3978    2.3998    3.9202 N   0  3  0  0  0  0  0  0  0  0  0  0
  -22.7437    2.5235    4.6078 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.4197    3.4166    4.4841 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2560    1.3997    2.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6170    2.2685    0.8290 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7619    3.7693    1.1166 N   0  3  0  0  0  0  0  0  0  0  0  0
  -13.9205    4.0242    2.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4700    4.2822    1.7328 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4439   -2.1984   -3.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7436   -0.8748   -2.7400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2327   -0.8388   -3.0202 N   0  3  0  0  0  0  0  0  0  0  0  0
   -7.7691    0.5369   -2.5902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9728   -1.0642   -4.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
  -25.5186    0.6415    1.5154 C   0  0  0  0  0  0  0  0  0  0  0  0
  -25.8029   -0.7481    4.9953 C   0  0  0  0  0  0  0  0  0  0  0  0
  -26.6829   -1.6171    5.1522 O   0  0  0  0  0  0  0  0  0  0  0  0
  -24.6800   -0.7247    5.5409 O   0  5  0  0  0  0  0  0  0  0  0  0
   -7.5455   -1.9425   -2.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2699    0.5424   -2.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7628    0.2649   -1.4397 O   0  5  0  0  0  0  0  0  0  0  0  0
   -5.6884    0.6828   -3.6370 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1768   -9.9079   -9.6512 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7402  -12.0288  -11.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5292  -13.2551  -11.2168 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6339  -11.1749  -12.0356 O   0  5  0  0  0  0  0  0  0  0  0  0
  -22.4600   -9.9291   -7.4982 C   0  0  0  0  0  0  0  0  0  0  0  0
  -23.0112   -9.0867   -6.3830 C   0  0  0  0  0  0  0  0  0  0  0  0
  -24.1821   -9.3281   -6.0313 O   0  0  0  0  0  0  0  0  0  0  0  0
  -22.2764   -8.2396   -5.8407 O   0  5  0  0  0  0  0  0  0  0  0  0
  -26.2265   -7.1562   -5.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
  -28.5365   -6.6802   -3.7077 C   0  0  0  0  0  0  0  0  0  0  0  0
  -28.6724   -5.6578   -3.0060 O   0  5  0  0  0  0  0  0  0  0  0  0
  -29.1916   -6.9876   -4.7226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5552   -8.9677   -7.5914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7146   -7.0555   -9.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6323   -6.9809  -10.1904 O   0  5  0  0  0  0  0  0  0  0  0  0
   -9.7602   -7.6465   -9.9153 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0284    4.4074   -0.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1342    5.8941   -0.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0601    6.5238   -0.1205 O   0  5  0  0  0  0  0  0  0  0  0  0
  -14.2685    6.3399    0.1980 O   0  0  0  0  0  0  0  0  0  0  0  0
  -21.4986    2.5864    2.4116 C   0  0  0  0  0  0  0  0  0  0  0  0
  -23.5657    3.5643    3.9044 C   0  0  0  0  0  0  0  0  0  0  0  0
  -23.2276    4.7475    4.1003 O   0  0  0  0  0  0  0  0  0  0  0  0
  -24.4091    3.1537    3.0812 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  6  1  1  0
  1 30  1  0
  2  3  1  0
  2  7  1  0
  3  4  2  0
  4  5  1  0
  4  8  1  0
  5  6  2  0
  5 31  1  0
  7 10  1  0
  7 88  1  0
  8  9  1  0
107  8  1  0
  9 16  2  0
 20  9  1  0
 10 11  2  0
 15 10  1  0
 11 12  1  0
 11 32  1  0
 12 13  2  0
 13 14  1  0
 13 33  1  0
 14 15  2  0
 14 21  1  0
 16 17  1  0
 17 18  2  0
 17 22  1  0
 18 19  1  0
 18 36  1  0
 19 20  2  0
 20 59  1  0
 21 23  1  0
126 21  1  0
 22 24  1  0
 22 25  1  0
 23 26  2  0
 29 23  1  0
 24 70  2  0
 74 24  1  0
 28 25  1  0
 25 29  2  0
 26 27  1  0
 26 34  1  0
 27 28  2  0
 28 35  1  0
 30 49  1  0
 31 58  1  0
 32 46  1  0
 33 42  1  0
 34 55  1  0
 35 52  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 67  2  0
 39145  1  0
 40 41  1  0
 59 40  1  0
 41 68  1  0
 41 69  2  0
 42 45  1  0
 43 44  1  0
 46 43  1  0
 43 66  2  0
 44154  1  0
 45 64  1  0
 45 65  2  0
 47 48  1  0
 58 47  1  0
 47 61  2  0
 48153  1  0
 49 50  1  0
 51 50  1  0
 50 60  2  0
 51150  1  0
 52 53  1  0
 53 54  1  0
 53 63  2  0
 54170  1  0
 55 56  1  0
 56 57  1  0
 56 62  2  0
 57175  1  0
 64180  1  0
 68163  1  0
 70 71  1  0
 71 72  2  0
 72 73  1  0
 72 75  1  0
 73 74  2  0
 75 87  1  0
 76 77  1  0
 76 86  1  0
 77 78  1  0
 78 79  1  0
 79 80  1  0
 80 81  1  0
 81 82  1  0
 82 83  1  0
 83 84  1  0
 84 85  1  0
 86 87  1  0
 88 89  2  0
 93 88  1  0
 89 90  1  0
 90 91  2  0
 91 92  1  0
 91 94  1  0
 92 93  2  0
 94106  1  0
 95 96  1  0
 95105  1  0
 96 97  1  0
 97 98  1  0
 98 99  1  0
 99100  1  0
100101  1  0
101102  1  0
102103  1  0
103104  1  0
105106  1  0
107108  2  0
112107  1  0
108109  1  0
109110  2  0
110111  1  0
110113  1  0
111112  2  0
113125  1  0
114115  1  0
114124  1  0
115116  1  0
116117  1  0
117118  1  0
118119  1  0
119120  1  0
120121  1  0
121122  1  0
122123  1  0
124125  1  0
126127  2  0
131126  1  0
127128  1  0
128129  2  0
129130  1  0
129132  1  0
130131  2  0
132144  1  0
133134  1  0
133143  1  0
134135  1  0
135136  1  0
136137  1  0
137138  1  0
138139  1  0
139140  1  0
140141  1  0
141142  1  0
143144  1  0
145146  1  0
146147  1  0
147148  1  0
147149  1  0
147185  1  0
148186  1  0
150151  1  0
151152  1  0
152159  1  0
152160  1  0
152193  1  0
153161  1  0
154155  1  0
155156  1  0
156157  1  0
156158  1  0
156205  1  0
157206  1  0
159194  1  0
161162  1  0
162166  1  0
162167  1  0
162197  1  0
163164  1  0
164165  1  0
165168  1  0
165169  1  0
165201  1  0
168202  1  0
170171  1  0
171172  1  0
172173  1  0
172174  1  0
172213  1  0
173214  1  0
175176  1  0
176177  1  0
177178  1  0
177179  1  0
177209  1  0
180181  1  0
181182  1  0
182183  1  0
182184  1  0
182189  1  0
183190  1  0
186187  2  0
186188  1  0
190191  1  0
190192  2  0
194195  2  0
194196  1  0
197198  1  0
198199  2  0
198200  1  0
202203  1  0
202204  2  0
206207  1  0
206208  2  0
209210  1  0
210211  1  0
210212  2  0
214215  2  0
214216  1  0
M  CHG  8 147   1 152   1 156   1 162   1 165   1 172   1 177   1 182   1
M  CHG  8 188  -1 191  -1 196  -1 200  -1 203  -1 207  -1 211  -1 216  -1
M  END
>  <MOL_ID>
molbank-2023-M1562-s002

>  <DOI>
10.3390/M1562

$$$$

File : molbank-2023-M1562-s002-mod.mol

216224  0  0  0  0  0  0  0  0999 V2000
   -6.5406   -8.0395   -0.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6983   -9.1911   -0.7846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9696   -9.6236   -1.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0906   -8.8891   -0.7499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9291   -7.7116   -0.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6551   -7.3027    0.3373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5129   -9.9871   -1.2683 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.4337   -9.4176   -1.1763 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.8365   -8.7939   -2.4865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4927   -9.0779   -1.8913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2876   -8.7345   -1.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3838   -7.9394   -2.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7076   -7.4474   -3.2754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9461   -7.7372   -3.8280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8124   -8.5693   -3.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9534   -7.9395   -3.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2946   -7.3480   -4.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5361   -7.6029   -4.8938 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4130   -8.4754   -4.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0573   -9.0852   -3.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3361   -7.1757   -5.1700 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.3205   -6.4371   -5.0303 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7371   -7.6022   -5.5285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9646   -5.2862   -4.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1067   -7.2120   -5.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9235   -8.6563   -6.4115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2043   -8.9933   -6.8195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2884   -8.2652   -6.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8338   -6.9203   -5.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3090   -7.6039    0.3360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9739   -6.9110    0.2932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9179   -9.1050   -0.0619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7892   -6.7112   -3.9567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8576   -9.3618   -6.8720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5368   -8.5757   -6.7984 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9009   -6.9993   -6.0543 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2494   -7.1881   -6.4878 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4756   -6.4299   -7.7704 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6830   -6.4621   -8.3682 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1477  -10.2126   -3.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9609  -11.2288   -2.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5418   -6.4651   -3.3044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4132   -9.1215    1.8048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2708   -8.7972    2.4422 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3415   -5.6401   -4.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5941   -8.7618    0.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9358   -4.9537    1.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8892   -3.7077    1.8012 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2549   -6.4668    1.1998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8215   -6.0346    1.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5135   -5.0539    2.2438 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6399   -9.5777   -7.8120 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0925   -9.8912   -8.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4316  -10.8762   -8.9176 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1309  -10.4325   -7.7781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8375  -11.0945   -8.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8501  -12.1369   -9.0324 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6602   -5.6600    0.9085 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9141   -9.9825   -2.5165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9451   -6.5693    0.7264 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0043   -5.5064    1.1355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7854  -10.6893   -7.7312 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9564   -9.2571   -7.4946 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5753   -5.2839   -3.7952 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0577   -5.2967   -5.2969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2957   -9.7027    2.4000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5710   -5.7908   -8.2646 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1706  -11.6043   -2.9010 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5268  -11.7088   -1.4148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3567   -4.0033   -4.4677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0306   -2.9431   -3.6443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3090   -3.1666   -2.4807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9167   -4.4548   -2.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2502   -5.5123   -2.9710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9866   -2.1252   -1.6691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1786   -1.4670    1.5577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9117   -0.1786    2.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1148   -0.5045    3.6032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8479    0.7840    4.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0510    0.4581    5.6488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7841    1.7465    6.4295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9872    1.4206    7.6943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7203    2.7091    8.4751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9234    2.3832    9.7399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6565    3.6716   10.5206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9754   -1.1412    0.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2423   -2.4296   -0.4878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9765  -10.8559   -0.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0847  -10.4532    1.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5897  -11.2542    2.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9838  -12.4635    1.8444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8764  -12.8652    0.5209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3780  -12.0632   -0.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4957  -13.2530    2.8370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7454  -16.5489    3.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2602  -17.2956    4.5149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6060  -18.6137    4.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1208  -19.3604    5.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5333  -20.6785    4.9209 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0186  -21.4253    6.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6727  -22.7434    5.7460 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1579  -23.4901    6.9901 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8121  -24.8082    6.5711 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2973  -25.5549    7.8152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3995  -15.2308    3.6898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8848  -14.4841    2.4457 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4738   -9.1990   -0.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7028  -10.1724    0.8353 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6609   -9.9733    1.8104 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3935   -8.7954    1.8311 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1618   -7.8202    0.8719 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1987   -8.0218   -0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3369   -8.5973    2.7891 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8301   -5.9963    3.8535 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.8413   -5.9550    5.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.6076   -4.6314    4.9581 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.6188   -4.5901    6.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.3851   -3.2666    6.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.3962   -3.2252    7.2102 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.1626   -1.9017    7.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
  -23.1737   -1.8604    8.3148 C   0  0  0  0  0  0  0  0  0  0  0  0
  -23.9401   -0.5368    8.2719 C   0  0  0  0  0  0  0  0  0  0  0  0
  -24.9512   -0.4955    9.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0638   -7.3198    3.8965 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0527   -7.3612    2.7490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2540   -5.6701   -5.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9840   -4.9854   -6.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9083   -3.6061   -6.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1034   -2.9078   -5.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3742   -3.5971   -3.9672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4544   -4.9762   -3.9805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0290   -1.5509   -5.1307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3454    1.3141   -2.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2234    2.8278   -2.9070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4501    3.5265   -1.5649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3281    5.0402   -1.7509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5547    5.7389   -0.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4328    7.2526   -0.5947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6594    7.9513    0.7474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5374    9.4650    0.5614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7641   10.1637    1.9036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6421   11.6774    1.7176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1187    0.6154   -4.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2407   -0.8983   -3.8772 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9029   -5.7250   -9.6151 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3467   -5.9272  -10.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5672   -5.1881  -11.3294 N   0  3  0  0  0  0  0  0  0  0  0  0
  -17.9535   -5.3822  -11.7750 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3216   -3.7577  -11.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1201   -4.6338    2.4114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0465   -3.5144    3.4517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6492   -3.0931    3.6197 N   0  3  0  0  0  0  0  0  0  0  0  0
  -12.1292   -3.0211    2.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0950   -9.1469    3.8539 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2781   -8.6691    4.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4544   -9.0197    5.7461 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.7727   -8.5609    6.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4059   -8.3717    6.5453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5786   -2.0183    4.6187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1276   -2.6040    2.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7984   -1.6326    2.7225 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0418   -0.9441    3.0938 N   0  3  0  0  0  0  0  0  0  0  0  0
  -16.9612  -12.5923   -2.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.2820  -12.8386   -2.8945 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.0747  -13.8293   -2.1540 N   0  3  0  0  0  0  0  0  0  0  0  0
  -13.8995   -0.8092    1.9089 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7451   -1.7237    4.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.3429  -14.0658   -2.8567 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.3233  -15.0883   -2.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8437  -11.1809   -9.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9516  -12.3311  -10.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3675  -12.6367  -10.4085 N   0  3  0  0  0  0  0  0  0  0  0  0
  -14.4711  -13.7411  -11.3716 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0092  -13.0264   -9.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5928  -12.7805   -9.4212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8853  -13.9268  -10.3913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6246  -14.5722  -10.7813 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.7524  -13.5876  -11.4355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9551  -15.1013   -9.5856 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4341   -4.4819   -4.6702 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7696   -4.2184   -3.9717 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6307   -3.4142   -4.8491 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.9130   -3.1612   -4.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8689   -4.1422   -6.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6471   -5.6854  -12.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.1729   -4.6435  -13.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.2753   -3.9710  -13.5480 O   0  0  0  0  0  0  0  0  0  0  0  0
  -19.2482   -4.7184  -13.6400 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.9713   -2.1349   -5.1436 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8185   -2.3871   -5.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4172   -2.0397   -6.1991 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.9524   -2.1084   -4.7507 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1557   -4.2357    4.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8464   -1.5450    4.7473 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7386   -2.1294    4.1565 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1070   -0.5776    5.4420 O   0  5  0  0  0  0  0  0  0  0  0  0
  -12.7241    0.3890    3.6228 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9945    1.0719    4.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0741    0.5507    3.8376 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9427    2.1456    4.6349 O   0  5  0  0  0  0  0  0  0  0  0  0
  -19.3506  -13.3244   -0.8024 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.1361  -15.1155   -2.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.7432  -15.5349   -1.0466 O   0  5  0  0  0  0  0  0  0  0  0  0
  -22.1709  -15.5452   -2.6026 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3607  -10.4771    5.9049 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9865   -8.9914    7.6320 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0808   -9.5245    8.2501 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.0651   -8.8066    8.1695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9055  -15.6728  -11.7127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6185  -16.3729  -12.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4464  -15.9228  -11.6787 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.6422  -17.3894  -12.7386 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0382  -11.4483  -10.9522 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9224  -14.0849  -11.5875 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7935  -13.3941  -11.0871 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2254  -15.0538  -12.2626 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  6  1  1  0
  1 30  1  0
  2  3  1  0
  2  7  1  0
  3  4  2  0
  4  5  1  0
  4  8  1  0
  5  6  2  0
  5 31  1  0
  7 10  1  0
  7 88  1  0
  8  9  1  0
107  8  1  0
  9 16  2  0
 20  9  1  0
 10 11  2  0
 15 10  1  0
 11 12  1  0
 11 32  1  0
 12 13  2  0
 13 14  1  0
 13 33  1  0
 14 15  2  0
 14 21  1  0
 16 17  1  0
 17 18  2  0
 17 22  1  0
 18 19  1  0
 18 36  1  0
 19 20  2  0
 20 59  1  0
 21 23  1  0
126 21  1  0
 22 24  1  0
 22 25  1  0
 23 26  2  0
 29 23  1  0
 24 70  2  0
 74 24  1  0
 28 25  1  0
 25 29  2  0
 26 27  1  0
 26 34  1  0
 27 28  2  0
 28 35  1  0
 30 49  1  0
 31 58  1  0
 32 46  1  0
 33 42  1  0
 34 55  1  0
 35 52  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 67  2  0
 39145  1  0
 40 41  1  0
 59 40  1  0
 41 68  1  0
 41 69  2  0
 42 45  1  0
 43 44  1  0
 46 43  1  0
 43 66  2  0
 44154  1  0
 45 64  1  0
 45 65  2  0
 47 48  1  0
 58 47  1  0
 47 61  2  0
 48153  1  0
 49 50  1  0
 51 50  1  0
 50 60  2  0
 51150  1  0
 52 53  1  0
 53 54  1  0
 53 63  2  0
 54170  1  0
 55 56  1  0
 56 57  1  0
 56 62  2  0
 57175  1  0
 64180  1  0
 68163  1  0
 70 71  1  0
 71 72  2  0
 72 73  1  0
 72 75  1  0
 73 74  2  0
 75 87  1  0
 76 77  1  0
 76 86  1  0
 77 78  1  0
 78 79  1  0
 79 80  1  0
 80 81  1  0
 81 82  1  0
 82 83  1  0
 83 84  1  0
 84 85  1  0
 86 87  1  0
 88 89  2  0
 93 88  1  0
 89 90  1  0
 90 91  2  0
 91 92  1  0
 91 94  1  0
 92 93  2  0
 94106  1  0
 95 96  1  0
 95105  1  0
 96 97  1  0
 97 98  1  0
 98 99  1  0
 99100  1  0
100101  1  0
101102  1  0
102103  1  0
103104  1  0
105106  1  0
107108  2  0
112107  1  0
108109  1  0
109110  2  0
110111  1  0
110113  1  0
111112  2  0
113125  1  0
114115  1  0
114124  1  0
115116  1  0
116117  1  0
117118  1  0
118119  1  0
119120  1  0
120121  1  0
121122  1  0
122123  1  0
124125  1  0
126127  2  0
131126  1  0
127128  1  0
128129  2  0
129130  1  0
129132  1  0
130131  2  0
132144  1  0
133134  1  0
133143  1  0
134135  1  0
135136  1  0
136137  1  0
137138  1  0
138139  1  0
139140  1  0
140141  1  0
141142  1  0
143144  1  0
145146  1  0
146147  1  0
147148  1  0
147149  1  0
147185  1  0
148186  1  0
150151  1  0
151152  1  0
152159  1  0
152160  1  0
152193  1  0
153161  1  0
154155  1  0
155156  1  0
156157  1  0
156158  1  0
156205  1  0
157206  1  0
159194  1  0
161162  1  0
162166  1  0
162167  1  0
162197  1  0
163164  1  0
164165  1  0
165168  1  0
165169  1  0
165201  1  0
168202  1  0
170171  1  0
171172  1  0
172173  1  0
172174  1  0
172213  1  0
173214  1  0
175176  1  0
176177  1  0
177178  1  0
177179  1  0
177209  1  0
180181  1  0
181182  1  0
182183  1  0
182184  1  0
182189  1  0
183190  1  0
186187  2  0
186188  1  0
190191  1  0
190192  2  0
194195  2  0
194196  1  0
197198  1  0
198199  2  0
198200  1  0
202203  1  0
202204  2  0
206207  1  0
206208  2  0
209210  1  0
210211  1  0
210212  2  0
214215  2  0
214216  1  0
M  CHG  8 147   1 152   1 156   1 162   1 165   1 172   1 177   1 182   1
M  CHG  8 188  -1 191  -1 196  -1 200  -1 203  -1 207  -1 211  -1 216  -1
M  END
>  <MOL_ID>
molbank-2023-M1562-s002-mod

>  <DOI>
10.3390/M1562

$$$$

File : molbank-2023-M1561-s002.mol

 22 24  0  0  0  0  0  0  0  0999 V2000
   -0.7145   -1.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.6216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.6216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    0.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435    1.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.2092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435   -0.6216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -0.2092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    0.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -0.2092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435   -0.6216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.2092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    1.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.2092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4 22  1  0
 22  5  1  0
  5  1  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  7 14  1  1
  6 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 22  6  1  0
M  END
>  <MOL_ID>
molbank-2023-M1561-s002

>  <DOI>
10.3390/M1561

$$$$

File : molbank-2023-M1561-s002-mod.mol

 22 24  0  0  0  0  0  0  0  0999 V2000
   -2.2704    2.5170    5.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4871    3.8146    5.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0130    3.5156    5.3438 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3829    2.9092    3.9887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9005    1.9106    3.8123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0453    1.0294    2.4786 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6214    1.8119    1.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1613    3.0881    1.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5028    4.2911    1.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2151    5.4617    0.8953 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970    5.4294    0.8878 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2611    4.2265    1.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5432    3.0564    1.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5580    0.9958    0.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4622   -0.3770    2.3997 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2684   -1.1770    3.4472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3364   -1.4408    4.6620 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3336   -2.1749    5.6227 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6086   -2.6450    5.3688 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2132   -2.3816    4.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5411   -1.6519    3.1912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4004    1.6116    3.7797 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4 22  1  0
 22  5  1  0
  5  1  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  7 14  1  0
  6 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 22  6  1  0
M  END
>  <MOL_ID>
molbank-2023-M1561-s002-mod

>  <DOI>
10.3390/M1561

$$$$

File : molbank-2023-M1560-s002.mol

 13 13  0  0  0  0  0  0  0  0999 V2000
    5.7943   -4.8835    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4254   -4.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1633   -4.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4043   -3.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1701   -3.1338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9458   -3.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2627   -2.3395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7115   -2.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1843   -3.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6427   -3.0521    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.8418   -4.1443    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4215   -4.6661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2597   -5.4292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  1  3  1  0
  4  9  1  0
  3  4  2  0
  9  2  2  0
  3 12  1  0
  4  6  1  0
  6  5  1  0
  6  7  2  0
  5  8  1  0
  9 10  1  0
 12 11  1  0
 12 13  2  0
M  END
>  <MOL_ID>
molbank-2023-M1560-s002

>  <DOI>
10.3390/M1560

$$$$

File : molbank-2023-M1560-s002-mod.mol

 13 13  0  0  0  0  0  0  0  0999 V2000
    0.1399    4.1642    0.0316 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6647    5.5014    0.0351 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2073    3.0974    0.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3255    3.9345    0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3677    3.2598   -1.1276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7236    3.4667    0.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2951    3.2676    1.0914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7424    2.7992   -1.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9378    5.2709    0.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2042    6.6752    0.0529 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0111    0.9658    0.0074 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1873    1.6238    0.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2320    1.0016    0.0181 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  1  3  1  0
  4  9  1  0
  3  4  2  0
  9  2  2  0
  3 12  1  0
  4  6  1  0
  6  5  1  0
  6  7  2  0
  5  8  1  0
  9 10  1  0
 12 11  1  0
 12 13  2  0
M  END
>  <MOL_ID>
molbank-2023-M1560-s002-mod

>  <DOI>
10.3390/M1560

$$$$

File : molbank-2023-M1559-s003.mol

 28 32  0  0  0  0  0  0  0  0999 V2000
   -3.5720   -1.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8576   -0.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1431   -1.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286   -0.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142   -1.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7148   -2.0629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003   -2.4754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142   -2.0629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286   -2.4754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1431   -2.0629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8576   -2.4754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5720   -2.0629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580   -0.8246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577    0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5720    0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5717    1.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8570    1.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1428    1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1431    0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4287   -0.0001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4280    1.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7138    1.2365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4270    2.4746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8564    2.4754    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003   -0.8254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7148   -1.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5 26  1  0
 27  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  1  1  0
 10  3  2  0
  8  5  1  0
 27 28  1  0
 13 28  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  2  0
 18 17  1  0
 19 18  2  0
 20 19  1  0
 21 20  1  0
 15 20  2  0
 19 22  1  0
 22 23  1  0
 22 24  2  0
 18 25  1  0
 26 27  1  6
 28 21  1  1
M  END
>  <MOL_ID>
molbank-2023-M1559-s003

>  <DOI>
10.3390/M1559

$$$$

File : molbank-2023-M1559-s003-mod.mol

 28 32  0  0  0  0  0  0  0  0999 V2000
   -0.6301    9.4250   -3.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6757    7.9024   -3.5646 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2939    7.2724   -2.5988 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1202    5.9281   -2.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9796    5.2861   -1.4206 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9034    3.9573    0.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8843    5.3889    0.0228 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0256    5.9955   -0.8415 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1941    7.3346   -1.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3279    7.9757   -2.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5648    9.4382   -2.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8321    9.8737   -3.5634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0173    1.4275    0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8618   -0.6094    0.8678 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6862   -1.9509    1.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5473   -2.5903    2.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5932   -1.8985    2.6252 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7822   -0.5441    2.3278 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9067    0.1014    1.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0919    1.4176    1.1633 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8961    0.2005    2.9423 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0947    0.2485    2.3280 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7335    0.7715    4.0036 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4324   -2.5280    3.4764 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7937    3.9671   -1.1412 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4524    3.4573    0.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4336    1.9276   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5 26  1  0
 27  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  1  1  0
 10  3  2  0
  8  5  1  0
 27 28  1  0
 13 28  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  2  0
 18 17  1  0
 19 18  2  0
 20 19  1  0
 21 20  1  0
 15 20  2  0
 19 22  1  0
 22 23  1  0
 22 24  2  0
 18 25  1  0
 26 27  1  0
 28 21  1  0
M  END
>  <MOL_ID>
molbank-2023-M1559-s003-mod

>  <DOI>
10.3390/M1559

$$$$

File : molbank-2023-M1559-s002.mol

 28 32  0  0  0  0  0  0  0  0999 V2000
   -3.5720   -1.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8576   -0.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1431   -1.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286   -0.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142   -1.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7148   -2.0629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003   -2.4754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142   -2.0629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286   -2.4754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1431   -2.0629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8576   -2.4754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5720   -2.0629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580   -0.8246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577    0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5720    0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5717    1.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8570    1.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1428    1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1431    0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4287   -0.0001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4280    1.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7138    1.2366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4270    2.4746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8564    2.4754    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003   -0.8254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7148   -1.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5 26  1  0
 27  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  1  1  0
 10  3  2  0
  8  5  1  0
 27 28  1  0
 13 28  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  2  0
 18 17  1  0
 19 18  2  0
 20 19  1  0
 21 20  1  0
 15 20  2  0
 19 22  1  0
 22 23  1  0
 22 24  2  0
 18 25  1  0
 26 27  1  6
 28 21  1  6
M  END
>  <MOL_ID>
molbank-2023-M1559-s002

>  <DOI>
10.3390/M1559

$$$$

File : molbank-2023-M1559-s002-mod.mol

 28 32  0  0  0  0  0  0  0  0999 V2000
    3.5167    3.6193   -0.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6973    2.1624   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3752    1.4401   -0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3985    0.0512   -0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201   -0.6739   -0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1047   -2.0751    0.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1717   -0.6930    0.0069 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0167    1.3794    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1688    2.1036    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0707    3.6070   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3965    4.2326    0.4272 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4160   -4.8090   -0.6675 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4967   -6.1851   -0.2806 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3117   -6.4613    1.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7234   -7.6870    1.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5442   -7.9937    2.8791 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9525   -7.0810    3.7300 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5335   -5.8396    3.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7177   -5.5313    1.8829 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3145   -4.3223    1.4133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0986   -4.8607    4.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4359   -4.8641    4.3088 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5865   -4.0500    4.7346 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7791   -7.3857    5.0347 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2671   -2.0341   -0.0185 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0638   -2.7181   -0.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1740   -4.1964   -0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5 26  1  0
 27  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  1  1  0
 10  3  2  0
  8  5  1  0
 27 28  1  0
 13 28  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  2  0
 18 17  1  0
 19 18  2  0
 20 19  1  0
 21 20  1  0
 15 20  2  0
 19 22  1  0
 22 23  1  0
 22 24  2  0
 18 25  1  0
 26 27  1  0
 28 21  1  0
M  END
>  <MOL_ID>
molbank-2023-M1559-s002-mod

>  <DOI>
10.3390/M1559

$$$$

File : molbank-2023-M1558-s002.mol

 40 43  0  0  0  0  0  0  0  0999 V2000
    1.7811   -0.2057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4936    0.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2061   -0.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0687    0.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3562   -0.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3562   -1.3766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3562   -1.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0687   -1.3766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7811   -1.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7811   -2.6106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4936   -3.0220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0687   -3.0220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3562   -2.6106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0687    1.0283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7811    0.2057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4936   -0.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2061    0.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0687   -0.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3562    0.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3562    1.3766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3562    1.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0687    1.3766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7811    1.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7811    2.6106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0687    3.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3562    2.6106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0687   -1.0283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2061   -1.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9205   -1.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6350   -1.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6350   -0.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9205    0.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2061    1.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9205    1.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6350    1.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6350    0.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9205   -0.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4936    3.0220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3495    1.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3495   -1.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 35 39  1  0
 30 40  1  0
  1  2  1  0
  2  3  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
  7 13  2  0
  4 14  2  0
  1  4  1  0
 15 16  1  0
 16 17  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 21 26  2  0
 18 27  2  0
 15 18  1  0
  5 19  1  0
  3 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32  3  1  0
 17 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 17  1  0
 24 38  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  1  39
M  SBL   1  1   1
M  SMT   1 ^Me
M  SBV   1   1    0.7145   -0.4125
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  1  40
M  SBL   2  1   2
M  SMT   2 Me
M  SBV   2   2   -0.7145    0.4125
M  END
>  <MOL_ID>
molbank-2023-M1558-s002

>  <DOI>
10.3390/M1558

$$$$

File : molbank-2023-M1558-s002-mod.mol

 40 43  0  0  0  0  0  0  0  0999 V2000
   -4.2585    0.3707    6.2246 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0591    0.4006    7.6757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3580    0.0770    8.3680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2570    0.7341    5.3992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4863    0.7960    3.9468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4573    1.1021    3.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6423    1.0056    1.6549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9754    1.8934    0.8004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1529    1.7980   -0.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9920    0.8231   -1.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1635    0.7340   -2.4327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6564   -0.0606   -0.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4822    0.0215    1.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1635    1.0110    5.8546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7495   -1.7908    4.1672 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3208   -3.1369    4.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4052   -4.0201    5.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4419   -0.8022    3.5674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8317    0.5264    3.3992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5078    1.5082    2.7382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9750    2.8745    2.7102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1764    3.6850    1.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6745    4.9664    1.5647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9689    5.4570    2.6576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7664    4.6576    3.7770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2678    3.3762    3.8108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5713   -1.0082    3.1650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7065   -1.2399    8.6029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8978   -1.5368    9.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7404   -0.5168    9.6388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3921    0.8001    9.4035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1982    1.0971    8.7732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5157   -4.0541    6.4395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6796   -4.8684    7.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7294   -5.6449    6.5437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6150   -5.6066    5.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4514   -4.7925    4.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4762    6.7217    2.6319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8179   -6.5327    7.3511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0390   -0.8405   10.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
 35 39  1  0
 30 40  1  0
  1  2  1  0
  2  3  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
  7 13  2  0
  4 14  2  0
  1  4  1  0
 15 16  1  0
 16 17  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 21 26  2  0
 18 27  2  0
 15 18  1  0
  5 19  1  0
  3 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32  3  1  0
 17 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 17  1  0
 24 38  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  1  39
M  SBL   1  1   1
M  SMT   1 ^Me
M  SBV   1   1    0.7145   -0.4125
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  1  40
M  SBL   2  1   2
M  SMT   2 Me
M  SBV   2   2   -0.7145    0.4125
M  END
>  <MOL_ID>
molbank-2023-M1558-s002-mod

>  <DOI>
10.3390/M1558

$$$$

File : molbank-2023-M1557-s002.mol

 20 20  0  0  0  0  0  0  0  0999 V2000
    5.3494   -3.0668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7184   -3.5253    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0873   -3.0668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3284   -2.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8698   -1.6940    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
    5.1084   -2.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5668   -1.6939    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.7658   -2.7861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3455   -3.3079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1837   -4.0710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3520   -3.0668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7210   -3.5253    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.0900   -3.0668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3310   -2.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8725   -1.6940    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
   12.1110   -2.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5694   -1.6939    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    9.7685   -2.7861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3482   -3.3079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1864   -4.0710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  4  6  1  0
  3  4  2  0
  6  1  2  0
  3  9  1  0
  4  5  1  0
  6  7  1  0
  9  8  1  0
  9 10  2  0
 11 12  1  0
 12 13  1  0
 14 16  1  0
 13 14  2  0
 16 11  2  0
 13 19  1  0
 14 15  1  0
 16 17  1  0
 19 18  1  0
 19 20  2  0
M  END
>  <MOL_ID>
molbank-2023-M1557-s002

>  <DOI>
10.3390/M1557

$$$$

File : molbank-2023-M1557-s002-mod.mol

 20 20  0  0  0  0  0  0  0  0999 V2000
   -0.6630    5.5237    0.0366 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1733    4.2033    0.0319 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2073    3.0947    0.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3093    3.9315    0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7894    3.4386    0.0379 R   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9309    5.2551    0.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2206    6.6379    0.0538 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0111    0.9658    0.0074 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1873    1.6238    0.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2323    1.0014    0.0181 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7626   15.1094    5.1070 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2200   15.6740    5.0962 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.0400   14.1048    5.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0048   13.1855    5.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2010   11.6379    5.0747 R   0  0  0  0  0  0  0  0  0  0  0  0
    6.7801   13.8134    5.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1733   12.8165    5.1093 Br  0  0  0  0  0  0  0  0  0  0  0  0
   11.3590   14.8663    5.0615 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4852   13.8396    5.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8929   12.6945    5.0538 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  4  6  1  0
  3  4  2  0
  6  1  2  0
  3  9  1  0
  4  5  1  0
  6  7  1  0
  9  8  1  0
  9 10  2  0
 11 12  1  0
 12 13  1  0
 14 16  1  0
 13 14  2  0
 16 11  2  0
 13 19  1  0
 14 15  1  0
 16 17  1  0
 19 18  1  0
 19 20  2  0
M  END
>  <MOL_ID>
molbank-2023-M1557-s002-mod

>  <DOI>
10.3390/M1557

$$$$

File : molbank-2023-M1556-s004.mol

 13 13  0  0  0  0  0  0  0  0999 V2000
   -0.7133   -0.5894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7133   -1.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0713   -1.6694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5563   -1.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0713   -0.3345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3254   -2.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3784   -1.0019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3784   -0.1062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3254    0.4474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2247    1.0584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1296    0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0293    1.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5208    2.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  3  6  1  0
  4  7  2  0
  1  8  2  0
  5  9  2  0
  9 10  1  0
  9 11  1  0
 10 12  1  0
 12 13  1  0
M  END
>  <MOL_ID>
molbank-2023-M1556-s004

>  <DOI>
10.3390/M1556

$$$$

File : molbank-2023-M1556-s004-mod.mol

 13 13  0  0  0  0  0  0  0  0999 V2000
   -0.5312    2.2683    3.6381 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6433    2.3598    4.5863 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8227    1.9415    3.8223 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4479    1.6249    2.5724 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0018    1.8060    2.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1917    1.8789    4.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2027    1.2417    1.6986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6909    2.5332    3.8809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7181    1.5718    1.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0491    1.7784    1.2283 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0127    1.0858    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8109    1.5306    0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2888    1.8407    0.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  3  6  1  0
  4  7  2  0
  1  8  2  0
  5  9  2  0
  9 10  1  0
  9 11  1  0
 10 12  1  0
 12 13  1  0
M  END
>  <MOL_ID>
molbank-2023-M1556-s004-mod

>  <DOI>
10.3390/M1556

$$$$

File : molbank-2023-M1556-s003.mol

 31 32  0  0  0  0  0  0  0  0999 V2000
   -2.5006    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7848   -2.0625    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.7848   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4992   -2.4750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  2  6  1  0
  4  7  2  0
  5  8  1  0
  3  9  1  0
  9 10  1  0
  9 11  2  0
 10 12  1  0
  6 13  1  0
 13 14  1  0
  8 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19  8  1  0
 12 20  1  0
 12 21  1  0
 20 22  2  0
 20 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
M  CHG  2  29   1  31  -1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  29  30  31
M  SBL   1  1  30
M  SMT   1 NO2
M  SBV   1 30   -6.1188    5.3281
M  END
>  <MOL_ID>
molbank-2023-M1556-s003

>  <DOI>
10.3390/M1556

$$$$

File : molbank-2023-M1556-s003-mod.mol

 31 32  0  0  0  0  0  0  0  0999 V2000
    4.7040    6.6525   -4.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8294    6.7747   -3.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5668    6.6868   -1.9225 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6296    6.9721   -0.9483 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3723    6.8929    0.3723 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0910    6.9694   -3.7097 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7417    7.2799   -1.3339 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3522    7.2628    1.2992 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2743    6.3221   -1.4737 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0470    4.9687   -0.8510 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3493    7.0997   -1.5905 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6305    4.8209   -0.5076 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3557    7.1644   -5.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8659    7.2438   -5.3697 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4331    6.6121    2.5235 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4019    6.9799    3.4366 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2910    7.9945    3.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2131    8.6444    1.9146 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    8.2779    0.9950 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7699    4.3021   -1.4058 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1494    5.2370    0.8121 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1806    3.8890   -2.4727 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3264    4.2354   -1.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1149    3.5472    0.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4635    3.4884    0.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3771    4.1142   -0.5061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9466    4.7938   -1.6320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6012    4.8602   -1.9289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1420    5.5928   -3.1303 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.9554    6.0368   -3.9207 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0492    5.7515   -3.3285 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  2  6  1  0
  4  7  2  0
  5  8  1  0
  3  9  1  0
  9 10  1  0
  9 11  2  0
 10 12  1  0
  6 13  1  0
 13 14  1  0
  8 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19  8  1  0
 12 20  1  0
 12 21  1  0
 20 22  2  0
 20 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
M  CHG  2  29   1  31  -1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  29  30  31
M  SBL   1  1  30
M  SMT   1 NO2
M  SBV   1 30   -6.1188    5.3281
M  END
>  <MOL_ID>
molbank-2023-M1556-s003-mod

>  <DOI>
10.3390/M1556

$$$$

File : molbank-2023-M1556-s002.mol

 15 15  0  0  0  0  0  0  0  0999 V2000
   -2.5007   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5007    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5007    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  2  0
  4  8  1  0
  8  9  1  0
  6 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
M  END
>  <MOL_ID>
molbank-2023-M1556-s002

>  <DOI>
10.3390/M1556

$$$$

File : molbank-2023-M1556-s002-mod.mol

 15 15  0  0  0  0  0  0  0  0999 V2000
   -1.1699   -0.8488    0.7972 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0971   -0.0633    0.5766 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2231   -0.6951    0.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1054    1.2895    0.7727 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4559   -0.0026    0.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5542   -0.5880   -0.3398 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5252    1.1229    0.6376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0763    1.9569    1.3244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8057    3.4582    1.4418 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7454    0.1360   -0.4518 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9594   -0.4717   -0.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1341    0.2460   -0.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1024    1.5681   -0.6749 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8954    2.1760   -0.9679 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7176    1.4627   -0.8620 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  2  0
  4  8  1  0
  8  9  1  0
  6 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
M  END
>  <MOL_ID>
molbank-2023-M1556-s002-mod

>  <DOI>
10.3390/M1556

$$$$

File : molbank-2023-M1554-s002.mol

 19 21  0  0  0  0  0  0  0  0999 V2000
   24.6575   -9.4643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0994   -9.7161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5388   -9.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5359   -8.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0940   -8.6982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6542   -8.9556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0902   -8.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5289   -7.9312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5271   -7.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0844   -7.1711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6466   -7.4286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6475   -7.9380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9878   -7.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2049   -8.4359    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.9879   -8.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9920   -9.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3574   -9.1039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9838   -7.5555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3533   -7.7642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  7 12  1  0
 13  8  1  0
 14 13  1  0
 15 14  1  0
  4 15  1  0
 15 16  1  0
 15 17  1  0
 13 18  1  0
 13 19  1  0
M  END
>  <MOL_ID>
molbank-2023-M1554-s002

>  <DOI>
10.3390/M1554

$$$$

File : molbank-2023-M1554-s002-mod.mol

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.3053    2.3054    0.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1770    3.6722   -0.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0758    4.2569   -0.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2061    3.4748   -0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0790    2.0931    0.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1789    1.5104    0.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3172    1.2782    0.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3031    1.5033   -0.7591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4767    0.7817   -0.7161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6650   -0.1733    0.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6829   -0.4092    1.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5063    0.3152    1.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0536    2.5135   -1.8443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2189    3.8813   -1.3461 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5785    4.0878   -0.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4360    3.4477    1.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4625    5.5892    0.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6275    2.3411   -2.3710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0420    2.2751   -2.9875 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  7 12  1  0
 13  8  1  0
 14 13  1  0
 15 14  1  0
  4 15  1  0
 15 16  1  0
 15 17  1  0
 13 18  1  0
 13 19  1  0
M  END
>  <MOL_ID>
molbank-2023-M1554-s002-mod

>  <DOI>
10.3390/M1554

$$$$

File : molbank-2023-M1553-s002.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 16 2 0 0
M  V30 BEGIN ATOM
M  V30 1 C 0.309481 -0.694155 0.000000 0
M  V30 2 C 0.052003 -1.477947 0.000000 0
M  V30 3 S 0.717869 -1.965028 0.000000 0
M  V30 4 N 1.386874 -1.482268 0.000000 0
M  V30 5 C 1.134477 -0.696826 0.000000 0
M  V30 6 Cl 1.621557 -0.030960 0.000000 0
M  V30 7 C -0.173279 -0.025149 0.000000 0
M  V30 8 C 0.164718 0.727435 0.000000 0
M  V30 9 C -0.318042 1.396441 0.000000 0
M  V30 10 C -1.138798 1.312862 0.000000 0
M  V30 11 C -1.476794 0.560276 0.000000 0
M  V30 12 C -0.994034 -0.108729 0.000000 0
M  V30 13 C -0.733440 -1.730345 0.000000 0
M  V30 14 N -1.516156 -1.981867 0.000000 0
M  V30 15 C -1.621557 1.981867 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 3 13 14
M  V30 2 1 2 13
M  V30 3 1 10 15
M  V30 4 2 1 2
M  V30 5 1 2 3
M  V30 6 1 3 4
M  V30 7 2 4 5
M  V30 8 1 5 1
M  V30 9 1 5 6
M  V30 10 1 1 7
M  V30 11 2 7 8
M  V30 12 1 8 9
M  V30 13 2 9 10
M  V30 14 1 10 11
M  V30 15 2 11 12
M  V30 16 1 12 7
M  V30 END BOND
M  V30 BEGIN SGROUP
M  V30 1 SUP 1 ATOMS=(2 13 14) XBONDS=(1 2) LABEL=CN CSTATE=(4 2 0.785443 -
M  V30 0.252398 0)
M  V30 2 SUP 2 ATOMS=(1 15) XBONDS=(1 3) LABEL=Me CSTATE=(4 3 0.482760 -
M  V30 -0.669005 0)
M  V30 END SGROUP
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2023-M1553-s002

>  <DOI>
10.3390/M1553

$$$$

File : molbank-2023-M1553-s002-mod.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 16 2 0 0
M  V30 BEGIN ATOM
M  V30 1 C 0.309481 -0.694155 0.000000 0
M  V30 2 C 0.052003 -1.477947 0.000000 0
M  V30 3 S 0.717869 -1.965028 0.000000 0
M  V30 4 N 1.386874 -1.482268 0.000000 0
M  V30 5 C 1.134477 -0.696826 0.000000 0
M  V30 6 Cl 1.621557 -0.030960 0.000000 0
M  V30 7 C -0.173279 -0.025149 0.000000 0
M  V30 8 C 0.164718 0.727435 0.000000 0
M  V30 9 C -0.318042 1.396441 0.000000 0
M  V30 10 C -1.138798 1.312862 0.000000 0
M  V30 11 C -1.476794 0.560276 0.000000 0
M  V30 12 C -0.994034 -0.108729 0.000000 0
M  V30 13 C -0.733440 -1.730345 0.000000 0
M  V30 14 N -1.516156 -1.981867 0.000000 0
M  V30 15 C -1.621557 1.981867 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 3 13 14
M  V30 2 1 2 13
M  V30 3 1 10 15
M  V30 4 2 1 2
M  V30 5 1 2 3
M  V30 6 1 3 4
M  V30 7 2 4 5
M  V30 8 1 5 1
M  V30 9 1 5 6
M  V30 10 1 1 7
M  V30 11 2 7 8
M  V30 12 1 8 9
M  V30 13 2 9 10
M  V30 14 1 10 11
M  V30 15 2 11 12
M  V30 16 1 12 7
M  V30 END BOND
M  V30 BEGIN SGROUP
M  V30 1 SUP 1 ATOMS=(2 13 14) XBONDS=(1 2) LABEL=CN CSTATE=(4 2 0.785443 -
M  V30 0.252398 0)
M  V30 2 SUP 2 ATOMS=(1 15) XBONDS=(1 3) LABEL=Me CSTATE=(4 3 0.482760 -
M  V30 -0.669005 0)
M  V30 END SGROUP
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2023-M1553-s002-mod

>  <DOI>
10.3390/M1553

$$$$

File : molbank-2023-M1552-s002.mol

 22 25  0  0  0  0  0  0  0  0999 V2000
   27.6759   -9.5557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.0206   -9.5557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.8181  -10.1789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3483  -10.5641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.8784  -10.1789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4995  -10.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6357  -11.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2590  -11.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7460  -10.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6098  -10.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9865   -9.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1773   -9.8171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6643  -10.2556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3977  -10.8543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.1970  -10.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7100   -9.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0868  -10.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9505  -10.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4375  -11.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0608  -11.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3294  -10.9876    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   24.6015   -9.7078    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
 12 10  1  0
 13 12  2  0
 14 13  1  0
  9 14  1  0
  3 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 18 21  1  0
 17 22  1  0
M  END
>  <MOL_ID>
molbank-2023-M1552-s002

>  <DOI>
10.3390/M1552

$$$$

File : molbank-2023-M1552-s002-mod.mol

 22 25  0  0  0  0  0  0  0  0999 V2000
   -3.8080   -0.6076    0.0174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6347   -0.3009    0.0132 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5049    1.0012    0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7463    1.5298    0.0335 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5695    0.4976    0.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0459    0.5492    0.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7030    1.7867    0.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0655    1.8510    0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8229    0.6820    0.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1742   -0.5683    0.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7826   -0.6310    0.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2380   -1.5764    0.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4049   -0.9136    0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1759    0.4356    0.0572 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2275    1.7571    0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0126    1.0758    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1733    1.7839    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1550    3.1691    0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0505    3.8496    0.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2401    3.1505    0.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6483    4.0543   -0.0004 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6886    0.9370   -0.0186 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
 12 10  1  0
 13 12  2  0
 14 13  1  0
  9 14  1  0
  3 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 18 21  1  0
 17 22  1  0
M  END
>  <MOL_ID>
molbank-2023-M1552-s002-mod

>  <DOI>
10.3390/M1552

$$$$

File : molbank-2023-M1550-s002.mol

 20 22  0  0  0  0  0  0  0  0999 V2000
   -1.6678    1.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0785    0.6723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6642   -0.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8392   -0.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4285    0.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8401    1.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9035    0.6723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3965   -0.7526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8090   -0.0381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3965    0.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7320   -1.5062    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1189   -2.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5955   -1.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4240   -0.8388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6340    1.3908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8090    1.3908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1189    0.7234    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9035    0.9783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9035    1.8033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1189    2.0583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5 10  1  0
  2  7  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14  8  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 15  2  0
 10 16  1  0
M  END
>  <MOL_ID>
molbank-2023-M1550-s002

>  <DOI>
10.3390/M1550

$$$$

File : molbank-2023-M1550-s002-mod.mol

 20 22  0  0  0  0  0  0  0  0999 V2000
   -0.2810   -2.7744    3.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9951   -3.9458    2.8393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7944   -4.0791    1.7132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8775   -3.0457    0.8003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1645   -1.8794    1.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3627   -1.7462    2.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9113   -4.9612    3.7386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0167    1.3819    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2565   -0.7538    0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3711    2.3802    0.0017 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3514    3.8167    0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9216    3.4207    0.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0897    2.1103    0.0182 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4642   -0.7273   -2.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5059   -1.3036   -1.3248 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8574   -1.2638   -3.7188 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0632    0.0122   -3.8643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0605    0.7156   -2.7317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1971    0.2940   -1.8249 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5 10  1  0
  2  7  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14  8  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 15  2  0
 10 16  1  0
M  END
>  <MOL_ID>
molbank-2023-M1550-s002-mod

>  <DOI>
10.3390/M1550

$$$$

File : molbank-2023-M1549-s003.mol

 49 52  0  0  0  0  0  0  0  0  1 V2000
  -10.6017   -1.2075   -8.8031 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1767   -2.1457   -6.6628 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9165   -1.2919   -7.4476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1437   -2.9070   -7.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5754   -1.9535   -9.3554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8261   -2.8158   -8.5573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5684   -3.7055   -6.2340 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3231   -2.5070   -5.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9361   -3.1954   -4.9396 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4644   -3.5234   -5.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5900   -1.3285   -4.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2887   -4.3353   -6.4412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0036   -2.1119   -4.6081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0627   -2.2010   -3.6736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0571   -3.2463   -2.7504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0675   -4.2692   -2.8786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9367   -4.2498   -3.8882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0793   -3.2685   -1.7497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1008   -2.2468   -1.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0866   -1.1818   -3.6280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1281   -1.2328   -2.6270 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7240   -0.6978   -7.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3501   -1.8599  -10.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0175   -3.3897   -8.9929 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2833   -4.4139   -5.6819 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3894   -3.0594   -5.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6064   -3.8261   -4.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8602   -0.5308   -4.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5730   -1.6485   -3.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5837   -0.9249   -4.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0501   -4.9562   -5.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4828   -3.6053   -6.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3330   -4.9834   -7.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0924   -5.0661   -2.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6689   -5.0375   -4.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3840   -0.4463   -2.5961 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5212   -0.1367   -9.8168 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.0593   -0.0992   -4.6106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2277    0.7861   -4.6220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8527   -0.1276   -5.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0988   -4.2645   -0.8761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3414   -4.1071   -0.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0967   -2.3025   -0.6215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0639   -3.1893    0.2254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2212   -1.3141   -0.6446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2238   -1.3206    0.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6920   -1.2724    1.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6133   -2.2208    0.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6192   -0.4353    0.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
  1 37  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  8  1  0  0  0  0
  3 22  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  5 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 17  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 20  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  2  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 19  2  0  0  0  0
 18 41  1  0  0  0  0
 19 21  1  0  0  0  0
 19 43  1  0  0  0  0
 20 21  2  0  0  0  0
 20 38  1  0  0  0  0
 21 36  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 41 42  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 46 49  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2023-M1549-s003

>  <DOI>
10.3390/M1549

$$$$

File : molbank-2023-M1549-s003-mod.mol

 49 52  0  0  0  0  0  0  0  0  1 V2000
   -3.3250   -4.5020    3.8872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1834   -2.9131    2.5602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4383   -3.4329    3.8137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7863   -3.4286    1.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9228   -5.0203    2.7553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6733   -4.5037    1.4939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3774   -2.7343    0.2745 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2851   -1.7774    2.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1592   -1.9762    0.6246 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0819   -1.8960    2.8275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9309   -0.4276    2.4702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4371   -1.8364   -0.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1500   -0.7160   -0.0325 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2234   -0.6863    0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2132   -2.1646    0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0673   -2.7817    0.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4237    0.0248   -0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4016    1.4312   -0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0170    1.4008    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1861    2.1113    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9699   -3.0271    4.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6040   -5.8523    2.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1457   -4.9154    0.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7524   -1.1352    2.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0311   -1.7525    3.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4982   -2.8847    2.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9258   -0.3868    2.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0094   -0.3092    3.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3174    0.3747    2.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0901   -1.3042   -1.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3225   -2.4205   -0.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6850   -1.1182    0.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1110   -2.7287   -0.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0208   -3.8607    0.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1735    3.1912    0.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6873   -5.2004    5.4347 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2952    2.1189    0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3387    1.5000    0.0213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3078    3.1988    0.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6051   -0.6362   -0.0150 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9407   -0.8301   -0.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6660    2.1861   -0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7272    1.5939   -0.0353 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6463    3.5336   -0.0280 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9302    4.2116   -0.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5012    3.9291    0.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4816    3.9248   -0.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7716    5.2900   -0.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
  1 37  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  8  1  0  0  0  0
  3 22  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  5 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 17  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 20  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  2  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 19  2  0  0  0  0
 18 41  1  0  0  0  0
 19 21  1  0  0  0  0
 19 43  1  0  0  0  0
 20 21  2  0  0  0  0
 20 38  1  0  0  0  0
 21 36  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 41 42  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 46 49  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2023-M1549-s003-mod

>  <DOI>
10.3390/M1549

$$$$

File : molbank-2023-M1549-s002.mol

 29 32  0  0  0  0  0  0  0  0999 V2000
    5.6797   -7.3585    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.4596   -6.5605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2781   -6.5605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9289  -12.6363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3381  -11.6131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6486  -10.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4672  -10.5866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4672   -8.5403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8764   -9.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6946   -7.5171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1038   -8.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6950   -9.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1095  -10.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9289  -10.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1539   -9.5627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3353   -9.5627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9260   -8.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3353   -7.5164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1539   -7.5164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1746  -10.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8688   -9.4952    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   10.5632   -8.5395    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.8688   -7.5836    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7260   -7.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7453   -7.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7453   -9.1301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7286   -9.7197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7029   -9.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7029   -7.9492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 29  1  1  0  0  0  0
 23  2  1  0  0  0  0
 23  3  1  0  0  0  0
  5  4  2  0  0  0  0
 14  5  1  0  0  0  0
  7  6  1  0  0  0  0
  9  7  1  0  0  0  0
  9  8  2  0  0  0  0
 12  9  1  0  0  0  0
 11 10  1  0  0  0  0
 17 11  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 16 14  1  0  0  0  0
 22 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 22 19  1  0  0  0  0
 21 20  1  0  0  0  0
 26 21  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 25 23  1  0  0  0  0
 24 29  2  0  0  0  0
 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
 27 26  1  0  0  0  0
 28 27  2  0  0  0  0
 29 28  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2023-M1549-s002

>  <DOI>
10.3390/M1549

$$$$

File : molbank-2023-M1549-s002-mod.mol

 29 32  0  0  0  0  0  0  0  0999 V2000
    0.7562   -4.4246   -0.2486 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5170    0.4967   -0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2969    0.9239   -2.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3768    3.8349   -3.1676 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4341    4.4240   -3.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1543    7.1351   -1.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8842    6.4518   -1.5012 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0325    5.7639    0.6049 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4056    5.7791   -0.4361 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3214    4.3430    1.7394 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6241    4.3609    0.5791 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1228    5.0623   -0.5336 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4053    5.0805   -1.7272 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1876    4.4023   -1.8262 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5095    3.0345   -0.7854 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6872    3.7001   -0.7171 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4090    3.6831    0.4820 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8557    2.9377    1.6337 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8772    2.0627    1.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7566    1.9087   -1.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0168    1.3858    0.0097 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3832    1.8558   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1491    0.6903   -0.6636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5204   -1.8413   -0.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546   -0.4893   -0.3919 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0292   -0.8890    0.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7540   -2.2442    0.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4850   -2.7124   -0.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
 29  1  1  0  0  0  0
 23  2  1  0  0  0  0
 23  3  1  0  0  0  0
  5  4  2  0  0  0  0
 14  5  1  0  0  0  0
  7  6  1  0  0  0  0
  9  7  1  0  0  0  0
  9  8  2  0  0  0  0
 12  9  1  0  0  0  0
 11 10  1  0  0  0  0
 17 11  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 16 14  1  0  0  0  0
 22 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 22 19  1  0  0  0  0
 21 20  1  0  0  0  0
 26 21  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 25 23  1  0  0  0  0
 24 29  2  0  0  0  0
 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
 27 26  1  0  0  0  0
 28 27  2  0  0  0  0
 29 28  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2023-M1549-s002-mod

>  <DOI>
10.3390/M1549

$$$$

File : molbank-2023-M1548-s002.mol

 35 39  0  0  0  0  0  0  0  0999 V2000
   -3.8433   -0.4995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8433   -1.3245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1288   -1.7370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4144   -1.3245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4144   -0.4995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1288   -0.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6999   -0.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5578   -1.7370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2722   -1.3245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9462   -0.4226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3942    0.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8067    0.9050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6137    0.7334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7747   -1.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4263    0.1043    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4711    1.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3494    1.7449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8343    1.0774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6548    1.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9903    1.9174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5054    2.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6849    2.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8108    2.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2957    1.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1162    1.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4518    2.1761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9668    2.8435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1464    2.7573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2722    2.2623    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3878   -1.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2163   -2.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4316   -2.8435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1815   -2.2915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0099   -1.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9661   -2.5464    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  2  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  7  2  0
 10 14  1  0
 11 15  2  0
 12 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 17  1  0
 20 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 26 29  1  0
 14 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 14  1  0
 33 35  1  0
M  END
>  <MOL_ID>
molbank-2023-M1548-s002

>  <DOI>
10.3390/M1548

$$$$

File : molbank-2023-M1548-s002-mod.mol

 35 39  0  0  0  0  0  0  0  0999 V2000
   -0.9954    6.6755   -0.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7313    8.0248   -0.4233 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5798    8.4736   -0.5118 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6245    7.5804   -0.4066 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3631    6.2236   -0.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0440    5.7756   -0.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4813    5.2620   -0.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7583    8.9081   -0.5275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0819    8.3787   -0.4274 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3654    3.9233    0.2280 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5990    3.3800    0.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4752    4.3561   -0.0886 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7426    5.5349   -0.2834 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1709    3.2464    0.5062 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9841    1.7458    0.5603 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9282    4.2104   -0.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3078    4.2126   -1.6249 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6975    4.6581   -1.7976 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0783    4.5704   -3.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1595    5.4023   -4.0671 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7698    4.9568   -3.8943 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3891    5.0444   -2.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5205    5.4044   -5.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7761    6.1336   -6.3352 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1356    6.1341   -7.6686 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2361    5.4092   -8.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9796    4.6818   -7.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6280    4.6818   -5.8421 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7247    5.4120   -9.9169 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.6150    3.3105    1.7769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5628    2.6418    2.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1856    1.9044    1.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6373    1.8429   -0.2102 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5409    2.5099   -0.4881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4266    0.9221   -1.4523 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  2  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  7  2  0
 10 14  1  0
 11 15  2  0
 12 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 17  1  0
 20 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 26 29  1  0
 14 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 14  1  0
 33 35  1  0
M  END
>  <MOL_ID>
molbank-2023-M1548-s002-mod

>  <DOI>
10.3390/M1548

$$$$

File : molbank-2023-M1547-s002.mol

 32 36  0  0  0  0  0  0  0  0999 V2000
    5.0221   -1.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0221   -2.2770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5052   -2.4339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8038   -2.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5052   -1.6120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3118   -2.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6104   -2.4339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0935   -2.2770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0935   -1.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6104   -1.6120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5045   -1.4704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5045   -2.5756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9686   -2.3689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4534   -2.9171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5821   -2.5310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1422   -2.2770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1422   -1.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5821   -1.5150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4534   -1.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4534   -1.1288    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4514   -3.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4514   -3.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4514   -3.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4514   -3.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4514   -3.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4514   -3.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7933   -3.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7933   -3.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7933   -3.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7933   -3.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7933   -3.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7933   -3.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  6  2  0
 10 19  1  0
  9 11  1  0
  8 12  1  0
 12 13  2  0
 12 21  1  0
  7 14  1  0
 14 27  1  0
 15  2  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
  1 18  1  0
 19 20  3  0
 25 26  2  0
 24 25  1  0
 23 24  2  0
 22 23  1  0
 21 22  2  0
 21 26  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 27 32  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  19  20
M  SBL   1  1  12
M  SMT   1 ^CN
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  6  21  22  23  24  25  26
M  SBL   2  1  16
M  SMT   2 ^Ph
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  6  27  28  29  30  31  32
M  SBL   3  1  18
M  SMT   3 ^Ph
M  END
>  <MOL_ID>
molbank-2023-M1547-s002

>  <DOI>
10.3390/M1547

$$$$

File : molbank-2023-M1547-s002-mod.mol

 32 36  0  0  0  0  0  0  0  0999 V2000
    9.3673    1.8775    0.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3489    2.9576   -0.6187 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0615    3.3260   -0.8253 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2416    2.4712   -0.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0498    1.5619    0.5330 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7783    2.5209   -0.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9424    1.4442   -0.0956 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6300    1.8898   -0.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6451    3.2789    0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    3.6824    0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5392    4.1120    0.0908 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4790    1.0747   -0.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8918    0.8491   -1.0769 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3622    0.0428   -0.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5901    3.6059   -1.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7984    3.1334   -0.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7756    1.6066   -0.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6238    1.1786    0.6616 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4859    5.0287    0.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8713    6.0967    0.0870 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9842    0.4933    1.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7899   -0.2285    1.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3310   -0.7627    2.4420 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0576   -0.5935    3.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2426    0.1206    3.5934 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7096    0.6648    2.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4597   -0.3726   -1.6190 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6507   -0.2185   -2.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7403   -0.5998   -3.6293 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6389   -1.1353   -4.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4478   -1.2893   -3.5858 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3598   -0.9128   -2.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  6  2  0
 10 19  1  0
  9 11  1  0
  8 12  1  0
 12 13  2  0
 12 21  1  0
  7 14  1  0
 14 27  1  0
 15  2  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
  1 18  1  0
 19 20  3  0
 25 26  2  0
 24 25  1  0
 23 24  2  0
 22 23  1  0
 21 22  2  0
 21 26  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 27 32  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  19  20
M  SBL   1  1  12
M  SMT   1 ^CN
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  6  21  22  23  24  25  26
M  SBL   2  1  16
M  SMT   2 ^Ph
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  6  27  28  29  30  31  32
M  SBL   3  1  18
M  SMT   3 ^Ph
M  END
>  <MOL_ID>
molbank-2023-M1547-s002-mod

>  <DOI>
10.3390/M1547

$$$$

File : molbank-2023-M1546-s002.mol

 27 29  0  0  0  0  0  0  0  0999 V2000
   -3.9295    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9295   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2150   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2150    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2150    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2150   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005   -2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9295   -2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  2  0
  6  7  1  0
  3  8  1  6
  8  9  2  0
  8 10  1  0
  5 11  1  1
  4 12  1  6
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 11  1  0
 15 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
M  END
>  <MOL_ID>
molbank-2023-M1546-s002

>  <DOI>
10.3390/M1546

$$$$

File : molbank-2023-M1546-s002-mod.mol

 27 29  0  0  0  0  0  0  0  0999 V2000
   -1.1439   -1.0964   -1.8673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4472   -1.2162   -1.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4706   -0.2576    0.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1737   -0.4438    0.8569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0044    0.0492    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0801   -0.5499   -1.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1593   -0.5126   -2.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6547   -0.5701    0.9374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3001   -1.7004    0.7889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0965    0.4177    1.9863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0604    1.5135   -0.1019 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9911   -1.8263    1.1690 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2737    2.0748   -0.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1606    3.5905   -0.5366 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5652    4.1815    0.6700 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7689    3.6202    0.9246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6558    2.1045    1.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5092    5.6458    0.5664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3205    6.1980    1.6967 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2811    6.5369    2.8942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4800    7.0438    3.9309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8427    7.2115    3.7702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4443    6.8726    2.5727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6823    6.3710    1.5341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6725    7.7632    4.9008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3524    9.0575    4.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7376    6.7394    5.2985 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  2  0
  6  7  1  0
  3  8  1  0
  8  9  2  0
  8 10  1  0
  5 11  1  0
  4 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 11  1  0
 15 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
M  END
>  <MOL_ID>
molbank-2023-M1546-s002-mod

>  <DOI>
10.3390/M1546

$$$$

File : molbank-2023-M1545-s002.mol

 29 27  0  0  1  0  0  0  0  0999 V2000
    1.2793   -1.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6281    0.0274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9136   -0.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1991    0.0274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1991    0.8524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9136    1.2649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6281    0.8524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4145   -0.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0704    0.4399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4145    1.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1605    1.8893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1605   -1.0094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8925    0.4399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3036   -0.2720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6959   -1.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6229   -1.8893    0.0000 Co  0  0  0  0  0  0  0  0  0  0  0  0
    2.2273   -1.2275    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    1.4106   -1.3221    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    2.2273   -1.2275    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    1.4106   -1.3221    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    2.2273   -1.2275    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    1.4106   -1.3221    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    2.6281    0.4479    0.0000 Co  0  0  0  0  0  0  0  0  0  0  0  0
    2.2236   -0.1750    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    1.4116   -0.0462    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    2.2236   -0.1750    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    1.4116   -0.0462    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    2.2236   -0.1750    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    1.4116   -0.0462    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
  1 16  1  1
 14 16  1  1
 16 23  1  0
 17 18  3  0
 19 20  3  0
 21 22  3  0
  1 23  1  6
 14 23  1  6
 24 25  3  0
 26 27  3  0
 28 29  3  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  4  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
 10 11  2  0
  8 12  2  0
  9 13  1  0
 13 14  1  0
 14  1  1  0
  1 15  1  0
M  CHG  8  17  -1  18   1  19  -1  20   1  21  -1  22   1  24  -1  25   1
M  CHG  4  26  -1  27   1  28  -1  29   1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  7  16  17  18  19  20  21  22
M  SBL   1  3   1   2   3
M  SMT   1 Co(CO)3
M  SBV   1   1   -1.3437    0.7334
M  SBV   1   2   -1.3193    1.6172
M  SBV   1   3   -1.3437    0.7334
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  7  23  24  25  26  27  28  29
M  SBL   2  3   7   8   3
M  SMT   2 Co(CO)3
M  SBV   2   7   -1.3488   -1.6038
M  SBV   2   8   -1.3245   -0.7200
M  SBV   2   3   -0.0052   -2.3372
M  END
>  <MOL_ID>
molbank-2023-M1545-s002

>  <DOI>
10.3390/M1545

$$$$

File : molbank-2023-M1545-s002-mod.mol

 29 27  0  0  1  0  0  0  0  0999 V2000
    0.8993    2.7498    0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6749   -2.0947   -0.6462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5610   -1.6766   -1.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4267   -1.2638   -0.6768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4130   -1.2718    0.7326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5340   -1.6925    1.4302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6615   -2.1026    0.7360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0970   -0.7687   -1.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3723   -0.5112    0.0124 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0738   -0.7860    1.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6745   -0.6547    2.2663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7217   -0.6193   -2.2366 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0187    1.5258    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3738    3.1582   -0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6071    2.9253    1.1023 Co  0  0  0  0  0  0  0  0  0  0  0  0
    7.3874    8.1582    7.2663 C   0  5  0  0  0  0  0  0  0  0  0  0
    7.3738    9.1616    7.2718 O   0  3  0  0  0  0  0  0  0  0  0  0
   12.4010   14.1616   12.2718 C   0  5  0  0  0  0  0  0  0  0  0  0
   12.3874   15.1650   12.2773 O   0  3  0  0  0  0  0  0  0  0  0  0
   17.4146   20.1650   17.2773 C   0  5  0  0  0  0  0  0  0  0  0  0
   17.4010   21.1684   17.2828 O   0  3  0  0  0  0  0  0  0  0  0  0
   -0.6277    2.9369   -1.0549 Co  0  0  0  0  0  0  0  0  0  0  0  0
   22.4282   26.1684   22.2828 C   0  5  0  0  0  0  0  0  0  0  0  0
   22.4146   27.1718   22.2883 O   0  3  0  0  0  0  0  0  0  0  0  0
   27.4418   32.1718   27.2883 C   0  5  0  0  0  0  0  0  0  0  0  0
   27.4282   33.1752   27.2939 O   0  3  0  0  0  0  0  0  0  0  0  0
   32.4554   38.1752   32.2939 C   0  5  0  0  0  0  0  0  0  0  0  0
   32.4418   39.1786   32.2994 O   0  3  0  0  0  0  0  0  0  0  0  0
  1 16  1  0
 14 16  1  0
 16 23  1  0
 17 18  3  0
 19 20  3  0
 21 22  3  0
  1 23  1  0
 14 23  1  0
 24 25  3  0
 26 27  3  0
 28 29  3  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  4  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
 10 11  2  0
  8 12  2  0
  9 13  1  0
 13 14  1  0
 14  1  1  0
  1 15  1  0
M  CHG  8  17  -1  18   1  19  -1  20   1  21  -1  22   1  24  -1  25   1
M  CHG  4  26  -1  27   1  28  -1  29   1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  7  16  17  18  19  20  21  22
M  SBL   1  3   1   2   3
M  SMT   1 Co(CO)3
M  SBV   1   1   -1.3437    0.7334
M  SBV   1   2   -1.3193    1.6172
M  SBV   1   3   -1.3437    0.7334
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  7  23  24  25  26  27  28  29
M  SBL   2  3   7   8   3
M  SMT   2 Co(CO)3
M  SBV   2   7   -1.3488   -1.6038
M  SBV   2   8   -1.3245   -0.7200
M  SBV   2   3   -0.0052   -2.3372
M  END
>  <MOL_ID>
molbank-2023-M1545-s002-mod

>  <DOI>
10.3390/M1545

$$$$

File : molbank-2023-M1544-s002.mol

 41 45  0  0  0  0  0  0  0  0999 V2000
   -2.8580   -1.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580   -1.8863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436   -2.2988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291   -1.8863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291   -1.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436   -0.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7147   -0.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0003   -1.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7147    0.6488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7141   -0.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286   -1.0613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430   -0.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286   -1.8863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580   -1.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430    0.1762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430   -2.2988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291    1.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0003    1.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436    0.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291    1.8863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0003    1.8863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580    0.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580    1.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430    1.8262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286    1.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286    0.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7141    2.2988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7141    3.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0003    3.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7147    3.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7147    2.2988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430   -3.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580   -3.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.2988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580   -1.8863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580    1.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.1762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580   -0.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436   -0.1762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  1
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 12 14  1  1
 12 15  1  0
 13 16  1  0
  9 17  1  0
  9 18  1  0
 17 19  1  0
 17 20  1  1
 18 21  1  0
 15 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 15  1  0
 21 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 21  1  0
 16 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 16  1  0
 19 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 19  1  0
M  END
>  <MOL_ID>
molbank-2023-M1544-s002

>  <DOI>
10.3390/M1544

$$$$

File : molbank-2023-M1544-s002-mod.mol

 41 45  0  0  0  0  0  0  0  0999 V2000
   -2.6659    1.8822   -1.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6242    2.1382   -0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4087    2.8392   -0.6215 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1995    1.9516   -1.7092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8422    1.6957   -2.8002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0577    0.9946   -2.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2340    0.8081   -3.8879 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8978    1.5627   -4.5883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2693    0.4572   -4.8693 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5873    0.6336   -5.5894 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6962    1.3474   -6.2366 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9522    1.1457   -5.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8364    0.9398   -7.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6612    1.0865   -4.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8902    2.2902   -5.7870 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7927    1.8705   -8.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2052    1.5717   -5.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9818   -0.7636   -4.4691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5129    2.6814   -5.8169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4111    1.0869   -5.8757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0654   -1.9509   -4.6154 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2425    2.0521   -5.9466 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1030    3.1019   -6.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6111    4.3897   -6.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2587    4.6277   -6.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3976    3.5773   -5.8944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2996   -2.3692   -3.5432 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5407   -3.4586   -3.6773 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6156   -4.1294   -4.8836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1505   -3.7114   -5.9556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9947   -2.6252   -5.8200 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1237    1.5219   -8.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0008    2.3755   -9.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5469    3.5777   -9.6262 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2159    3.9264   -9.4930 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3377    3.0704   -8.8550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6149    3.9854   -5.3696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9799    5.0034   -6.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2425    4.7173   -7.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1398    3.4132   -7.6367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7712    2.3947   -6.9476 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 12 14  1  0
 12 15  1  0
 13 16  1  0
  9 17  1  0
  9 18  1  0
 17 19  1  0
 17 20  1  0
 18 21  1  0
 15 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 15  1  0
 21 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 21  1  0
 16 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 16  1  0
 19 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 19  1  0
M  END
>  <MOL_ID>
molbank-2023-M1544-s002-mod

>  <DOI>
10.3390/M1544

$$$$

File : molbank-2023-M1543-s002.mol

 47 49  0  0  0  0  0  0  0  0999 V2000
    2.0850    2.3787   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7479    1.2493   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1270    0.0460   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7865    0.0130    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1026    1.1758    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7343    2.3189    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8254   -1.0796   -0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7676    1.2530   -0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8067   -1.1250   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1545   -1.1789    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1773    3.1733    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8441   -2.2876    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1969   -2.2833   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3281   -3.1673    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2571   -1.2376    0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2996    1.1445    0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8515   -0.0497    0.0028 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9929    2.0798    0.0028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8687   -2.2131    0.0031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1551   -0.0623    0.0038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3652    0.8317    0.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8990   -3.5562   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5192   -4.3134   -1.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0015   -5.2204   -1.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5095   -4.4953   -1.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7742   -3.8058   -2.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3428   -3.3853   -0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6632   -2.8787   -0.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6666   -2.8776    0.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7978   -4.3056   -0.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5237   -4.3114    1.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0032   -5.2200    1.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7854   -3.8040    2.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5136   -4.4899    1.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7267    3.6832   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3123    4.4213   -1.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2951    4.5552   -1.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7510    5.3502   -1.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5917    3.9262   -2.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3161    4.4203    1.1906 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7528    5.3502    1.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2987    4.5519    1.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6003    3.9256    2.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1769    3.5800   -0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5239    3.0884    0.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5211    3.0887   -0.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5882    4.5206   -0.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  1  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  2  0  0  0  0
  5 16  1  0  0  0  0
  6 11  1  0  0  0  0
  6  5  2  0  0  0  0
  7  9  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  2  0  0  0  0
  9 13  1  0  0  0  0
 10 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 10  1  0  0  0  0
 13 12  2  0  0  0  0
 15 17  1  0  0  0  0
 15 19  2  0  0  0  0
 16 18  2  0  0  0  0
 16 17  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 13  1  0  0  0  0
 22 31  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 23  1  0  0  0  0
 26 23  1  0  0  0  0
 27 22  1  0  0  0  0
 27 29  1  0  0  0  0
 28 27  1  0  0  0  0
 30 27  1  0  0  0  0
 31 32  1  0  0  0  0
 31 34  1  0  0  0  0
 31 33  1  0  0  0  0
 35  1  1  0  0  0  0
 35 40  1  0  0  0  0
 36 35  1  0  0  0  0
 37 36  1  0  0  0  0
 38 36  1  0  0  0  0
 39 36  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 43  1  0  0  0  0
 44 35  1  0  0  0  0
 44 45  1  0  0  0  0
 46 44  1  0  0  0  0
 47 44  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2023-M1543-s002

>  <DOI>
10.3390/M1543

$$$$

File : molbank-2023-M1543-s002-mod.mol

 47 49  0  0  0  0  0  0  0  0999 V2000
   -0.0168    1.3857    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1363    2.1170    0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3822    1.4660   -0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4147    0.0559   -0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2107   -0.6844   -0.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5922    3.2538   -0.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0911    3.1960    0.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5968    2.1738   -0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6516   -0.6280   -0.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9265   -0.5555    0.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8276    0.1075   -0.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7824    1.4966   -0.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7806   -0.4005   -0.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6449   -2.0982   -0.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2852   -2.1528   -0.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4800   -2.7737   -0.0393 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2621   -2.8102   -0.0170 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6972   -2.7077   -0.0611 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5126   -4.1893   -0.0486 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4048   -4.5621   -0.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0732    2.2743   -0.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1258    3.1628   -1.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2844    3.8555   -1.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0595    3.7253   -1.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0712    2.5405   -2.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1499    3.1477    1.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0836    3.7102    1.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1124    2.5148    2.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3085    3.8405    1.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2543    1.3019   -0.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1996    0.6797   -0.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2168    0.6689    0.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1879    1.8644   -0.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3421    2.1029    0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4415    2.9732    1.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6328    3.7041    1.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4001    3.4919    1.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3623    2.3435    2.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4772    1.0770    0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3980    0.4474    0.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4358    1.5958    0.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4064    0.4570   -0.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4532    2.9868   -1.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3824    2.3668   -2.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4118    3.5055   -1.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6446    3.7176   -1.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  1  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  2  0  0  0  0
  5 16  1  0  0  0  0
  6 11  1  0  0  0  0
  6  5  2  0  0  0  0
  7  9  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  2  0  0  0  0
  9 13  1  0  0  0  0
 10 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 10  1  0  0  0  0
 13 12  2  0  0  0  0
 15 17  1  0  0  0  0
 15 19  2  0  0  0  0
 16 18  2  0  0  0  0
 16 17  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 13  1  0  0  0  0
 22 31  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 23  1  0  0  0  0
 26 23  1  0  0  0  0
 27 22  1  0  0  0  0
 27 29  1  0  0  0  0
 28 27  1  0  0  0  0
 30 27  1  0  0  0  0
 31 32  1  0  0  0  0
 31 34  1  0  0  0  0
 31 33  1  0  0  0  0
 35  1  1  0  0  0  0
 35 40  1  0  0  0  0
 36 35  1  0  0  0  0
 37 36  1  0  0  0  0
 38 36  1  0  0  0  0
 39 36  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 43  1  0  0  0  0
 44 35  1  0  0  0  0
 44 45  1  0  0  0  0
 46 44  1  0  0  0  0
 47 44  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2023-M1543-s002-mod

>  <DOI>
10.3390/M1543

$$$$

File : molbank-2023-M1542-s002.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 * -0.386677 0.670800 0.000000 0
M  V30 2 C -0.866782 0.981894 0.000000 0
M  V30 3 C -1.167563 0.552206 0.000000 0
M  V30 4 C -0.384959 0.291529 0.000000 0
M  V30 5 C 0.391344 0.554497 0.000000 0
M  V30 6 C 0.095146 0.975018 0.000000 0
M  V30 7 C -1.128605 -1.120138 0.000000 0
M  V30 8 C -0.838136 -1.477066 0.000000 0
M  V30 9 C 0.154156 -1.482795 0.000000 0
M  V30 10 C 0.474417 -1.131597 0.000000 0
M  V30 11 C -0.313917 -0.909305 0.000000 0
M  V30 12 * -0.330532 -1.224410 0.000000 0
M  V30 13 Fe -0.347146 -0.348419 0.000000 0
M  V30 14 Br 0.809573 1.387518 0.000000 0
M  V30 15 Br 1.299417 -1.131597 0.000000 0
M  V30 16 S 0.868584 -1.895295 0.000000 0
M  V30 17 S 1.188272 0.340800 0.000000 0
M  V30 18 S -1.270689 1.696320 0.000000 0
M  V30 19 S 0.483010 -0.695608 0.000000 0
M  V30 20 C 1.985160 0.554326 0.000000 0
M  V30 21 C -1.985160 2.108820 0.000000 0
M  V30 22 C 1.279898 -0.482081 0.000000 0
M  V30 23 C 1.665472 -2.108820 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 13 CFG=3 ENDPTS=(5 4 5 3 2 6) ATTACH=ANY
M  V30 2 4 2 3
M  V30 3 4 3 4
M  V30 4 4 5 4
M  V30 5 4 5 6
M  V30 6 4 2 6
M  V30 7 4 7 8
M  V30 8 4 8 9
M  V30 9 4 10 9
M  V30 10 4 10 11
M  V30 11 4 7 11
M  V30 12 1 13 12 CFG=3 ENDPTS=(5 10 7 8 9 11) ATTACH=ANY
M  V30 13 1 6 14
M  V30 14 1 10 15
M  V30 15 1 9 16
M  V30 16 1 5 17
M  V30 17 1 2 18
M  V30 18 4 11 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 16 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2023-M1542-s002

>  <DOI>
10.3390/M1542

$$$$

File : molbank-2023-M1542-s002-mod.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 * -0.386677 0.670800 0.000000 0
M  V30 2 C -0.866782 0.981894 0.000000 0
M  V30 3 C -1.167563 0.552206 0.000000 0
M  V30 4 C -0.384959 0.291529 0.000000 0
M  V30 5 C 0.391344 0.554497 0.000000 0
M  V30 6 C 0.095146 0.975018 0.000000 0
M  V30 7 C -1.128605 -1.120138 0.000000 0
M  V30 8 C -0.838136 -1.477066 0.000000 0
M  V30 9 C 0.154156 -1.482795 0.000000 0
M  V30 10 C 0.474417 -1.131597 0.000000 0
M  V30 11 C -0.313917 -0.909305 0.000000 0
M  V30 12 * -0.330532 -1.224410 0.000000 0
M  V30 13 Fe -0.347146 -0.348419 0.000000 0
M  V30 14 Br 0.809573 1.387518 0.000000 0
M  V30 15 Br 1.299417 -1.131597 0.000000 0
M  V30 16 S 0.868584 -1.895295 0.000000 0
M  V30 17 S 1.188272 0.340800 0.000000 0
M  V30 18 S -1.270689 1.696320 0.000000 0
M  V30 19 S 0.483010 -0.695608 0.000000 0
M  V30 20 C 1.985160 0.554326 0.000000 0
M  V30 21 C -1.985160 2.108820 0.000000 0
M  V30 22 C 1.279898 -0.482081 0.000000 0
M  V30 23 C 1.665472 -2.108820 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 13 CFG=3 ENDPTS=(5 4 5 3 2 6) ATTACH=ANY
M  V30 2 4 2 3
M  V30 3 4 3 4
M  V30 4 4 5 4
M  V30 5 4 5 6
M  V30 6 4 2 6
M  V30 7 4 7 8
M  V30 8 4 8 9
M  V30 9 4 10 9
M  V30 10 4 10 11
M  V30 11 4 7 11
M  V30 12 1 13 12 CFG=3 ENDPTS=(5 10 7 8 9 11) ATTACH=ANY
M  V30 13 1 6 14
M  V30 14 1 10 15
M  V30 15 1 9 16
M  V30 16 1 5 17
M  V30 17 1 2 18
M  V30 18 4 11 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 16 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2023-M1542-s002-mod

>  <DOI>
10.3390/M1542

$$$$

File : molbank-2023-M1541-s002.mol

 34 38  0  0  0  0  0  0  0  0999 V2000
    0.0466   -1.8028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0466   -2.6278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7611   -3.0403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4756   -2.6278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4756   -1.8028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7611   -1.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6678   -1.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3823   -1.8028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3823   -2.6278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6678   -3.0403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0968   -1.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8112   -1.8028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8112   -2.6278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0968   -3.0403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6678   -0.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7611   -0.5653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900   -1.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900   -3.0403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9045   -0.9778    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004    0.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2553    0.9517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0803    0.9517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3353    0.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2296    1.6192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7842   -0.0878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1199   -0.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2914   -0.8948    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7330    0.4642    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9045   -0.3428    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0501    1.5329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5350    2.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1994    2.9541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3790    3.0403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1060    2.3729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  1  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  2  1  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  7 15  1  0
  6 16  1  0
  5 17  1  0
  4 18  1  0
 17 19  3  0
 15 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 15  1  0
 21 24  1  0
 20 25  1  0
 23 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 24 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 24  1  0
M  END
>  <MOL_ID>
molbank-2023-M1541-s002

>  <DOI>
10.3390/M1541

$$$$

File : molbank-2023-M1541-s002-mod.mol

 34 38  0  0  0  0  0  0  0  0999 V2000
    3.7794    2.1598    0.5211 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3973    3.4884    0.5930 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3050    4.4462    0.7652 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5957    4.1854    0.8741 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0633    2.8619    0.8105 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1264    1.8247    0.6292 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7628    1.0692    0.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3831    1.5697    0.6568 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1207    2.9282    0.7207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0947    3.8396    0.4883 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3696    0.6592    0.8986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9055    1.1000    1.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1697    2.4558    1.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1623    3.3685    1.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7950    0.6097   -1.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5365    0.5020    0.5597 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4611    2.5733    0.9267 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4934    5.2233    1.0524 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5700    2.3444    1.0190 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6858    1.4048   -2.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7658    0.6028   -3.3009 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9191   -0.7163   -2.8553 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9363   -0.7106   -1.5469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7002    1.0209   -4.6373 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5284    2.7531   -2.2078 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0831   -1.9218   -0.6624 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8504   -2.5750   -0.5578 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0269   -2.7928   -1.2172 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5083   -1.5220    0.6090 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4526    0.3718   -5.6069 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3859    0.7860   -6.9228 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5711    1.8463   -7.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8205    2.4948   -6.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8783    2.0812   -4.9949 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  1  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  2  1  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  7 15  1  0
  6 16  1  0
  5 17  1  0
  4 18  1  0
 17 19  3  0
 15 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 15  1  0
 21 24  1  0
 20 25  1  0
 23 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 24 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 24  1  0
M  END
>  <MOL_ID>
molbank-2023-M1541-s002-mod

>  <DOI>
10.3390/M1541

$$$$

File : molbank-2023-M1540-s002.mol

 30 34  0  0  0  0  0  0  0  0999 V2000
   21.9984   -7.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4836   -6.9349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2983   -6.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6986   -6.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5133   -6.9349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9266   -7.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5253   -6.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7107   -6.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2973   -5.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9387   -6.7386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3521   -6.8633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7655   -6.9880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3642   -6.5423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7776   -6.6670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5923   -7.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9935   -7.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5802   -7.5583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6996   -5.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2862   -6.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4715   -6.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0702   -7.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0582   -6.7386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6448   -6.8633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2314   -6.9880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4167   -7.5583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0033   -7.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4046   -7.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2193   -6.6670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.6327   -6.5423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9984   -7.8871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  6  5  1  0
  7  6  2  0
  8  7  1  0
  9  8  2  0
  4  9  1  0
  7 10  1  0
 10 11  3  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 18  3  1  0
 19 18  2  0
 20 19  1  0
 21 20  2  0
  2 21  1  0
 20 22  1  0
 22 23  3  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
  1 30  2  0
M  END
>  <MOL_ID>
molbank-2023-M1540-s002

>  <DOI>
10.3390/M1540

$$$$

File : molbank-2023-M1540-s002-mod.mol

 30 34  0  0  0  0  0  0  0  0999 V2000
    8.5562    0.5256   -0.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4452   -0.6600   -0.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6317   -1.8087   -0.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2106   -1.3833   -0.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1620    0.0233   -0.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9387    0.6755   -0.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7532   -0.0706   -0.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8083   -1.4670   -0.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0268   -2.1155   -0.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4863    0.5967   -0.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4476    1.1439   -0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1808    1.8112    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1125    3.2071    0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0528    3.8197    0.0221 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1911    3.1526    0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2095    1.7692    0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0126    1.0758    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2185   -3.0708   -0.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5930   -3.1984   -0.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4063   -2.0620   -0.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8257   -0.7872   -0.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8315   -2.2004   -0.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9999   -2.3139   -0.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4251   -2.4524   -0.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2515   -1.3202   -0.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6218   -1.5093   -0.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1282   -2.7968   -0.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3269   -3.8449   -0.1820 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0164   -3.7187   -0.1685 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9045    1.6890   -0.0743 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  6  5  1  0
  7  6  2  0
  8  7  1  0
  9  8  2  0
  4  9  1  0
  7 10  1  0
 10 11  3  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 18  3  1  0
 19 18  2  0
 20 19  1  0
 21 20  2  0
  2 21  1  0
 20 22  1  0
 22 23  3  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
  1 30  2  0
M  END
>  <MOL_ID>
molbank-2023-M1540-s002-mod

>  <DOI>
10.3390/M1540

$$$$

File : molbank-2023-M1539-s002.mol

 53 57  0  0  1  0  0  0  0  0999 V2000
    5.7208   -1.2655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8913   -1.2700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8955   -1.9130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6450   -1.9155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0175   -2.5659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6405   -3.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8911   -3.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5186   -2.5607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5903   -3.7963    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.9970   -3.7667    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0140   -2.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3085   -3.4707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9394   -2.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0510   -1.7159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7287   -0.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0976   -1.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0447    0.3554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7321    1.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9812    1.6048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9160    2.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3539    3.4416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1047    3.2008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1699    2.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8408    2.3841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4147    1.7913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4014    0.9665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4463    0.4338    0.0000 Si  0  5  0  0  0  0  0  0  0  0  0  0
   -4.4463   -0.5997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4474   -0.1430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4890   -0.2258    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -5.4890    1.0558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3030    0.7324    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3030    0.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9950   -1.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3272   -0.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6987   -1.1638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7379   -1.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4057   -2.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0343   -1.8443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4463    1.4856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4474    1.0288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9950    1.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3272    1.6414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6987    2.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7379    2.7981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4057    3.1383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0343    2.7301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4057    3.7963    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1681    3.1271    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.4057   -2.9105    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1681   -2.2412    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -7.0175    1.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0175   -0.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0
  2  4  1  0
  1  3  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  7  9  1  0
  6 10  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 11  1  0
 15 17  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 18  1  0
 17 18  1  0
 24 25  1  0
 25 26  1  0
 27 28  1  0
 27 29  1  1
 31 32  1  0
 30 33  2  0
 32 33  1  0
 30 27  1  0
 31 27  1  6
 35 34  2  0
 29 35  1  0
 28 34  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 34  1  0
 43 42  2  0
 41 43  1  0
 40 42  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 42  1  0
 41 27  1  6
 40 27  1  0
 46 48  1  0
 45 49  1  0
 38 50  1  0
 37 51  1  0
 32 52  1  0
 33 53  1  0
M  CHG  2  27  -1  30   1
M  STY  1   1 GEN
M  SLB  1   1   1
M  SAL   1 13  11  12  13  14  15  16  17  18  19  20  21  22  23
M  SDI   1  4   -0.3822   -3.9010   -0.3822    3.5945
M  SDI   1  4    3.1779    3.5945    3.1779   -3.9010
M  STY  1   2 GEN
M  SLB  1   2   2
M  SAL   2 15  27  28  29  30  31  32  33  34  35  36  37  38  39  40  41
M  SAL   2 12  42  43  44  45  46  47  48  49  50  51  52  53
M  SDI   2  4   -1.5628    4.7385   -1.5628   -3.8186
M  SDI   2  4   -7.2920   -3.8095   -7.2920    4.7477
M  END
>  <MOL_ID>
molbank-2023-M1539-s002

>  <DOI>
10.3390/M1539

$$$$

File : molbank-2023-M1539-s002-mod.mol

 53 57  0  0  1  0  0  0  0  0999 V2000
    2.3165    4.6748    0.0050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0882    6.0167    0.0343 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1480    3.9788    0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0670    4.6568    0.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2552    3.9441    0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2322    2.5612    0.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0236    1.8867    0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1654    2.5933    0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8549    1.5902    0.0242 Br  0  0  0  0  0  0  0  0  0  0  0  0
    7.3373   12.8860    5.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3165   14.4159    5.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7519   14.9454    5.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4919   14.4386    6.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5126   12.9088    6.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0773   12.3792    6.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2231   12.4221    7.4555 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6730   12.3803    7.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4077   12.4883    8.5604 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9177   12.4448    8.3179 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2872   11.1247    7.6383 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5525   11.0167    6.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0424   11.0602    6.5431 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2872   19.9454   13.5696 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5846   20.5444   13.5604 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4431   22.0678   13.5699 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1414   32.8208   24.3464 Si  0  5  0  0  0  0  0  0  0  0  0  0
   29.1178   34.5619   24.3560 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.8799   32.8410   24.3225 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.1192   32.8128   26.0860 O   0  3  0  0  0  0  0  0  0  0  0  0
   27.2439   32.7983   24.4553 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9346   32.7866   25.8852 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.0590   32.7971   26.6122 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3720   35.0691   24.3468 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3578   34.1068   24.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7021   34.4960   24.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0453   35.8313   24.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0555   36.7976   24.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7288   36.4225   24.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1550   31.0796   24.3401 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.0660   32.8294   22.6082 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.1038   30.5931   23.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0502   31.5715   22.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9838   31.2045   20.7615 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9740   29.8750   20.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0324   28.8926   21.3688 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0973   29.2458   22.6999 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0224   27.0678   20.8736 Br  0  0  0  0  0  0  0  0  0  0  0  0
   28.8795   29.3960   18.5699 Br  0  0  0  0  0  0  0  0  0  0  0  0
   32.5204   38.6304   24.3544 Br  0  0  0  0  0  0  0  0  0  0  0  0
   34.8663   36.3405   24.3213 Br  0  0  0  0  0  0  0  0  0  0  0  0
   25.5846   32.7661   26.4643 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9838   32.7890   28.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0
  2  4  1  0
  1  3  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  7  9  1  0
  6 10  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 11  1  0
 15 17  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 18  1  0
 17 18  1  0
 24 25  1  0
 25 26  1  0
 27 28  1  0
 27 29  1  0
 31 32  1  0
 30 33  2  0
 32 33  1  0
 30 27  1  0
 31 27  1  0
 35 34  2  0
 29 35  1  0
 28 34  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 34  1  0
 43 42  2  0
 41 43  1  0
 40 42  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 42  1  0
 41 27  1  0
 40 27  1  0
 46 48  1  0
 45 49  1  0
 38 50  1  0
 37 51  1  0
 32 52  1  0
 33 53  1  0
M  CHG  2  27  -1  30   1
M  STY  1   1 GEN
M  SLB  1   1   1
M  SAL   1 13  11  12  13  14  15  16  17  18  19  20  21  22  23
M  SDI   1  4   -0.3822   -3.9010   -0.3822    3.5945
M  SDI   1  4    3.1779    3.5945    3.1779   -3.9010
M  STY  1   2 GEN
M  SLB  1   2   2
M  SAL   2 15  27  28  29  30  31  32  33  34  35  36  37  38  39  40  41
M  SAL   2 12  42  43  44  45  46  47  48  49  50  51  52  53
M  SDI   2  4   -1.5628    4.7385   -1.5628   -3.8186
M  SDI   2  4   -7.2920   -3.8095   -7.2920    4.7477
M  END
>  <MOL_ID>
molbank-2023-M1539-s002-mod

>  <DOI>
10.3390/M1539

$$$$

File : molbank-2023-M1538-s002.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 29 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -0.936961 0.241242 0.000000 0
M  V30 2 C -0.140230 0.455354 0.000000 0
M  V30 3 C 0.656501 0.241242 0.000000 0
M  V30 4 C 1.070160 0.954950 0.000000 0
M  V30 5 C -0.523302 0.954950 0.000000 0
M  V30 6 C 0.273429 1.169062 0.000000 0
M  V30 7 C -0.138773 1.882770 0.000000 0
M  V30 8 C 0.444590 2.466133 0.000000 0
M  V30 9 C -0.853245 2.295270 0.000000 0
M  V30 10 C -0.552730 -0.259117 0.000000 0
M  V30 11 N -1.349619 -0.472642 0.000000 0
M  V30 12 C -1.990765 0.046547 0.000000 0
M  V30 13 C -2.682668 -0.402780 0.000000 0
M  V30 14 C -2.469142 -1.199669 0.000000 0
M  V30 15 C -1.645273 -1.242846 0.000000 0
M  V30 16 H 1.453390 0.454768 0.000000 0
M  V30 17 N 0.656197 -0.583758 0.000000 0
M  V30 18 C -0.010919 -1.069126 0.000000 0
M  V30 19 N 0.244543 -1.853577 0.000000 0
M  V30 20 C 1.069543 -1.853577 0.000000 0
M  V30 21 C 1.323959 -1.069126 0.000000 0
M  V30 22 C 1.621690 -2.466133 0.000000 0
M  V30 23 C 2.428252 -2.294238 0.000000 0
M  V30 24 C 2.682668 -1.509787 0.000000 0
M  V30 25 C 2.130522 -0.897231 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 3 4
M  V30 4 1 1 5
M  V30 5 1 5 6
M  V30 6 1 4 6
M  V30 7 1 6 7
M  V30 8 1 2 7
M  V30 9 1 7 8
M  V30 10 1 7 9
M  V30 11 1 2 10
M  V30 12 1 10 11
M  V30 13 1 11 12
M  V30 14 1 12 13
M  V30 15 1 13 14
M  V30 16 1 14 15
M  V30 17 1 15 11
M  V30 18 1 3 16
M  V30 19 1 3 17
M  V30 20 1 17 18
M  V30 21 2 18 19
M  V30 22 1 19 20
M  V30 23 2 20 21
M  V30 24 1 21 17
M  V30 25 1 20 22
M  V30 26 2 22 23
M  V30 27 1 23 24
M  V30 28 2 24 25
M  V30 29 1 25 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2023-M1538-s002

>  <DOI>
10.3390/M1538

$$$$

File : molbank-2023-M1538-s002-mod.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 29 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C  4.950806 4.359237 0.962793 0
M  V30 2 C  5.536781 2.890420 1.111288 0
M  V30 3 C  4.839779 2.092805 -0.032960 0
M  V30 4 C  5.466095 2.646714 -1.333129 0
M  V30 5 C  5.592212 4.898425 -0.336207 0
M  V30 6 C  6.482529 3.726844 -0.851996 0
M  V30 7 C  6.967561 3.088206 0.497177 0
M  V30 8 C  7.686107 1.755724 0.275632 0
M  V30 9 C  7.815740 4.060167 1.319847 0
M  V30 10 C  5.463160 2.263101 2.504827 0
M  V30 11 N  4.057443 2.142850 2.914046 0
M  V30 12 C  3.931202 1.331738 4.138834 0
M  V30 13 C  3.202662 2.197971 5.187778 0
M  V30 14 C  2.454012 3.242849 4.319098 0
M  V30 15 C  3.463613 3.472961 3.166990 0
M  V30 16 H  5.046134 1.026929 0.064124 0
M  V30 17 N  3.395126 2.335670 -0.018209 0
M  V30 18 C  2.754396 3.419335 -0.533695 0
M  V30 19 N  1.471375 3.310980 -0.346673 0
M  V30 20 C  1.201164 2.149210 0.302172 0
M  V30 21 C  2.431597 1.507240 0.521422 0
M  V30 22 C  0.021686 1.544030 0.744173 0
M  V30 23 C  0.073711 0.338122 1.383782 0
M  V30 24 C  1.288788 -0.296153 1.600978 0
M  V30 25 C  2.464913 0.281923 1.173287 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 4 1 1 5
M  V30 2 1 2 3
M  V30 8 1 2 7
M  V30 11 1 2 10
M  V30 3 1 3 4
M  V30 18 1 3 16
M  V30 19 1 3 17
M  V30 6 1 4 6
M  V30 5 1 5 6
M  V30 7 1 6 7
M  V30 9 1 7 8
M  V30 10 1 7 9
M  V30 12 1 10 11
M  V30 13 1 11 12
M  V30 17 1 15 11
M  V30 14 1 12 13
M  V30 15 1 13 14
M  V30 16 1 14 15
M  V30 20 1 17 18
M  V30 24 1 21 17
M  V30 21 2 18 19
M  V30 22 1 19 20
M  V30 23 2 20 21
M  V30 25 1 20 22
M  V30 29 1 25 21
M  V30 26 2 22 23
M  V30 27 1 23 24
M  V30 28 2 24 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2023-M1538-s002-mod

>  <DOI>
10.3390/M1538

$$$$

File : molbank-2023-M1537-s002.mol

 54 59  0  0  0  0  0  0  0  0999 V2000
    7.4696    2.2271    3.5694 P      0
    8.4019    1.6229    2.5652 O      0
    5.6088    3.7178    5.6399 N      0
    6.2516    5.9708    5.3566 N      0
    6.9214    6.5391    5.3018 H      0
    6.5032    4.6468    5.5246 C      0
    7.9267    4.2239    5.5989 C      0
    8.4059    3.1352    4.8438 C      0
    6.3989    3.4281    2.7605 C      0
    4.9371    6.4377    5.2701 C      0
    4.2667    4.0993    5.5404 C      0
    6.5070    0.9340    4.3830 C      0
    3.9149    5.4665    5.3726 C      0
    8.7810    4.8680    6.4932 C      0
    8.4707    5.6255    6.9754 H      0
    6.4352    0.8179    5.7704 C      0
    6.8536    1.4687    6.3217 H      0
    2.5535    5.8589    5.2694 C      0
    5.0250    3.2653    2.6108 C      0
    4.5971    2.4904    2.9557 H      0
    7.0278    4.5539    2.2256 C      0
    7.9687    4.6568    2.3063 H      0
    5.8982   -0.0376    3.5880 C      0
    5.9566    0.0211    2.6416 H      0
    4.6375    7.7663    5.0731 C      0
    5.3285    8.4145    5.0045 H      0
    3.2787    3.1376    5.5637 C      0
    3.5073    2.2187    5.6417 H      0
   10.5456    3.3398    5.9563 C      0
   11.4293    3.0199    6.0952 H      0
   10.0800    4.4158    6.6879 C      0
   10.6450    4.8438    7.3205 H      0
    9.7263    2.7240    5.0180 C      0
   10.0703    2.0141    4.4887 H      0
    6.2783    5.5189    1.5781 C      0
    6.7050    6.2862    1.2151 H      0
    5.2084   -1.0886    4.1729 C      0
    4.7870   -1.7419    3.6270 H      0
    5.7574   -0.2410    6.3477 C      0
    5.7202   -0.3195    7.2938 H      0
    4.9044    5.3688    1.4577 C      0
    4.3900    6.0443    1.0316 H      0
    5.1331   -1.1867    5.5521 C      0
    4.6534   -1.9025    5.9522 H      0
    2.2686    7.2327    5.0732 C      0
    1.3663    7.5228    5.0089 H      0
    3.2843    8.1445    4.9756 C      0
    3.0704    9.0599    4.8379 H      0
    4.2806    4.2387    1.9559 C      0
    3.3430    4.1282    1.8501 H      0
    1.5702    4.8407    5.3481 C      0
    0.6498    5.0739    5.3149 H      0
    1.9299    3.5266    5.4713 C      0
    1.2527    2.8608    5.4951 H      0
  1  2  1
  1  8  1
  1  9  1
  1 12  1
  3  6  1
  3 11  1
  4  5  1
  4  6  1
  4 10  1
  6  7  1
  7  8  1
  7 14  1
  8 33  1
  9 19  1
  9 21  1
 10 13  1
 10 25  1
 11 13  1
 11 27  1
 12 16  1
 12 23  1
 13 18  1
 14 15  1
 14 31  1
 16 17  1
 16 39  1
 18 45  1
 18 51  1
 19 20  1
 19 49  1
 21 22  1
 21 35  1
 23 24  1
 23 37  1
 25 26  1
 25 47  1
 27 28  1
 27 53  1
 29 30  1
 29 31  1
 29 33  1
 31 32  1
 33 34  1
 35 36  1
 35 41  1
 37 38  1
 37 43  1
 39 40  1
 39 43  1
 41 42  1
 41 49  1
 43 44  1
 45 46  1
 45 47  1
 47 48  1
 49 50  1
 51 52  1
 51 53  1
 53 54  1
M  END
>  <MOL_ID>
molbank-2023-M1537-s002

>  <DOI>
10.3390/M1537

$$$$

File : molbank-2023-M1537-s002-mod.mol

 54 59  0  0  0  0  0  0  0  0999 V2000
    0.1861    0.0929   -0.1228 P      0
    0.6539    1.7481   -0.1231 O      0
    2.9155   -3.5106    0.4982 N      0
    2.7225   -1.1313    0.2210 N      0
    2.8601   -0.9637   -0.7386 H      0
    1.9975   -2.3621    0.5342 C      0
    0.8812   -2.5768   -0.4899 C      0
   -0.3224   -1.7067   -0.1224 C      0
   -1.4934    0.5676    0.5487 C      0
    3.8573   -0.8922    1.1002 C      0
    3.9839   -3.3449    1.4900 C      0
    0.4662    0.0134   -1.9700 C      0
    4.7979   -2.0905    1.1653 C      0
    0.4652   -4.0492   -0.4897 C      0
    0.1066   -4.3252    0.5020 H      0
    1.7395    0.7831   -2.3263 C      0
    2.5900    0.3374   -1.8104 H      0
    5.5918   -2.2728   -0.1175 C      0
   -1.7441    2.0547    0.2906 C      0
   -1.7137    2.2475   -0.7818 H      0
   -1.5359    0.2969    2.0540 C      0
   -0.7658    0.8868    2.5511 H      0
   -0.7275    0.6390   -2.6942 C      0
   -0.8340    1.6795   -2.3873 H      0
    4.6030    0.3814    0.7287 C      0
    5.2327    0.6864    1.5721 H      0
    4.8799   -4.5755    1.5371 C      0
    4.2652   -5.4627    1.7144 H      0
   -1.8547   -3.3938   -1.1463 C      0
   -2.6499   -3.5467   -1.8759 H      0
   -0.6510   -4.2639   -1.5138 C      0
   -0.2924   -3.9879   -2.5054 H      0
   -1.4386   -1.9214   -1.1465 C      0
   -2.2961   -1.3015   -0.8847 H      0
   -2.9100    0.6853    2.6034 C      0
   -2.9403    0.4925    3.6757 H      0
   -0.4984    0.5740   -4.2055 C      0
   -1.3488    1.0197   -4.7215 H      0
    1.9687    0.7181   -3.8377 C      0
    2.0752   -0.3224   -4.1446 H      0
   -3.1607    2.1724    2.3453 C      0
   -2.3907    2.7623    2.8424 H      0
    0.7750    1.3438   -4.5619 C      0
    0.9382    1.2974   -5.6386 H      0
    5.2855   -1.1745   -1.1320 C      0
    4.2836   -1.2888   -1.5295 H      0
    5.4751    0.2012   -0.5063 C      0
    5.2210    0.9703   -1.2438 H      0
   -3.1182    2.4431    0.8400 C      0
   -3.2968    3.5025    0.6562 H      0
    5.3006   -3.6344   -0.7504 C      0
    5.9194   -3.7452   -1.6479 H      0
    5.6488   -4.7502    0.2310 C      0
    6.7221   -4.7279    0.4372 H      0
  1  2  1
  1  8  1
  1  9  1
  1 12  1
  3  6  1
  3 11  1
  4  5  1
  4  6  1
  4 10  1
  6  7  1
  7  8  1
  7 14  1
  8 33  1
  9 19  1
  9 21  1
 10 13  1
 10 25  1
 11 13  1
 11 27  1
 12 16  1
 12 23  1
 13 18  1
 14 15  1
 14 31  1
 16 17  1
 16 39  1
 18 45  1
 18 51  1
 19 20  1
 19 49  1
 21 22  1
 21 35  1
 23 24  1
 23 37  1
 25 26  1
 25 47  1
 27 28  1
 27 53  1
 29 30  1
 29 31  1
 29 33  1
 31 32  1
 33 34  1
 35 36  1
 35 41  1
 37 38  1
 37 43  1
 39 40  1
 39 43  1
 41 42  1
 41 49  1
 43 44  1
 45 46  1
 45 47  1
 47 48  1
 49 50  1
 51 52  1
 51 53  1
 53 54  1
M  END
>  <MOL_ID>
molbank-2023-M1537-s002-mod

>  <DOI>
10.3390/M1537

$$$$

File : molbank-2023-M1536-s002.mol

 24 25  0  0  0  0  0  0  0  0999 V2000
   23.0149   -7.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0149   -8.8763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1057   -9.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1964   -8.8763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1964   -7.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1057   -6.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2872   -6.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3780   -7.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3780   -8.8763    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.4688   -9.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5596   -8.8763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.4688  -10.7656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5596  -11.3953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5596  -12.6548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6504  -13.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7412  -12.6548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7412  -11.3953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6504  -10.7656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8319  -13.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8319  -14.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7412  -15.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9227  -15.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3780  -11.3953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9241   -6.9870    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 12 23  1  0
  1 24  1  0
M  END
>  <MOL_ID>
molbank-2023-M1536-s002

>  <DOI>
10.3390/M1536

$$$$

File : molbank-2023-M1536-s002-mod.mol

 24 25  0  0  0  0  0  0  0  0999 V2000
   -1.2268  -11.5148    4.6266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0571  -11.8447    5.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1638  -11.6537    4.6679 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2158  -11.1383    3.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0473  -10.8035    2.7275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1739  -10.9939    3.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1051  -10.2367    1.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1925   -8.7109    1.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2487   -8.1599    0.0487 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3294   -6.8271   -0.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3555   -6.0839    0.8237 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3872   -6.2602   -1.5295 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4733   -4.7574   -1.4580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5098   -3.9802   -2.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4307   -2.6017   -1.9762 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6316   -2.0003   -1.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6175   -2.7774   -0.7486 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5356   -4.1560   -0.8093 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7182   -0.4975   -1.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0187    1.5258    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7421   -0.5109    1.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6198   -6.8079   -2.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7604  -11.7538    5.4041 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 12 23  1  0
  1 24  1  0
M  END
>  <MOL_ID>
molbank-2023-M1536-s002-mod

>  <DOI>
10.3390/M1536

$$$$

File : molbank-2023-M1535-s003.mol

 36 39  0  0  0  0            999 V2000
    0.1273    2.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5872    1.8764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5872    1.0514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1273    0.6389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8418    1.0514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8418    1.8764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5562    2.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5562    3.1139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2707    3.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1273   -0.1861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5872   -0.5986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5872   -1.4236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3016    2.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3016    3.1139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0161    3.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9852    3.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6997    3.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6997    4.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9852    4.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2707    4.3514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3016   -1.8361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3016   -2.6611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5872   -3.0736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1273   -2.6611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1273   -1.8361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0161    4.3514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7306    4.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4451    4.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4451    3.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7306    3.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7306    5.5890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1595    3.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0161   -3.0736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8418   -3.0736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4141    3.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9852    5.5890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
  9 16  1  0  0  0  0
  9 20  2  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 12 21  1  0  0  0  0
 12 25  2  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 15 26  1  0  0  0  0
 15 30  2  0  0  0  0
 27 31  1  0  0  0  0
 29 32  1  0  0  0  0
 22 33  1  0  0  0  0
 24 34  1  0  0  0  0
 17 35  1  0  0  0  0
 19 36  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2023-M1535-s003

>  <DOI>
10.3390/M1535

$$$$

File : molbank-2023-M1535-s003-mod.mol

 36 39  0  0  0  0            999 V2000
   -2.0468   -0.7767    1.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3452   -1.2510    1.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0053   -1.4830    0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3685   -1.2369   -1.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0716   -0.7585   -1.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4117   -0.5257    0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0173    1.4248    0.0099 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1850    2.0582    0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0882   -1.4898   -2.4693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8495   -2.8337   -2.8924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4313   -3.2268   -4.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0396   -1.5188    2.5349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7938   -2.8677    2.9374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3532   -3.2741    4.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2402    3.4444    0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4637    4.0858    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6326    3.3475   -0.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5803    1.9659   -0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3594    1.3196   -0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2417   -4.5182   -4.5259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8342   -4.9154   -5.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6156   -4.0270   -6.4245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8064   -2.7395   -5.9579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2204   -2.3391   -4.7727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1555   -4.5711    4.5583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7253   -4.9819    5.7479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4919   -4.1015    6.4889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6901   -2.8083    6.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1182   -2.3911    4.8554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5114   -6.3907    6.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5263   -1.8514    6.8518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6282   -6.3179   -6.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6587   -1.7739   -6.7403 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5243    5.5916    0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8563    1.1643   -0.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
  9 16  1  0  0  0  0
  9 20  2  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 12 21  1  0  0  0  0
 12 25  2  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 15 26  1  0  0  0  0
 15 30  2  0  0  0  0
 27 31  1  0  0  0  0
 29 32  1  0  0  0  0
 22 33  1  0  0  0  0
 24 34  1  0  0  0  0
 17 35  1  0  0  0  0
 19 36  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2023-M1535-s003-mod

>  <DOI>
10.3390/M1535

$$$$

File : molbank-2023-M1535-s002.mol

 60 66  0  0  0  0            999 V2000
    0.1273    2.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5872    1.8764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5872    1.0514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1273    0.6389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8418    1.0514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8418    1.8764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5562    2.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5562    3.1139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2707    3.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1273   -0.1861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5872   -0.5986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5872   -1.4236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3016    2.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3016    3.1139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0161    3.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9852    3.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6997    3.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6997    4.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9852    4.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2707    4.3514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3016   -1.8361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3016   -2.6611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5872   -3.0736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1273   -2.6611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1273   -1.8361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0161    4.3514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7306    4.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4451    4.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4451    3.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7306    3.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7306    5.5890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1595    3.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0161   -3.0736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8418   -3.0736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4141    3.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9852    5.5890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1596    4.7640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4142    4.7640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5872   -3.8986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2546   -4.3836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9997   -5.1681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1747   -5.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0803   -4.3836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1678    4.4284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7198    5.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3073    5.7560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5004    5.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2458    5.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0527    5.7560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4652    5.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9132    4.4284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5913    6.0867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2902    5.0415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3684    6.5182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6230    6.5182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9170    6.1678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5448    5.0415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5019   -5.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0168   -4.0678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2378   -5.8826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
  9 16  1  0  0  0  0
  9 20  2  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 12 21  1  0  0  0  0
 12 25  2  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 15 26  1  0  0  0  0
 15 30  2  0  0  0  0
 27 31  1  0  0  0  0
 29 32  1  0  0  0  0
 22 33  1  0  0  0  0
 24 34  1  0  0  0  0
 17 35  1  0  0  0  0
 19 36  1  0  0  0  0
 28 37  1  0  0  0  0
 18 38  1  0  0  0  0
 23 39  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 39 40  1  0  0  0  0
 39 43  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 38 44  1  0  0  0  0
 38 47  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 37 48  1  0  0  0  0
 37 51  1  0  0  0  0
 48 52  2  0  0  0  0
 50 53  2  0  0  0  0
 49 54  1  0  0  0  0
 46 55  1  0  0  0  0
 47 56  2  0  0  0  0
 45 57  2  0  0  0  0
 41 58  1  0  0  0  0
 40 59  2  0  0  0  0
 42 60  2  0  0  0  0
M  END
>  <MOL_ID>
molbank-2023-M1535-s002

>  <DOI>
10.3390/M1535

$$$$

File : molbank-2023-M1535-s002-mod.mol

 60 66  0  0  0  0            999 V2000
   11.1087   -1.1061    0.6009 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7873    0.2346    0.7013 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4737    0.6176    0.8975 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4814   -0.3401    0.9928 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8035   -1.6810    0.8976 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1166   -2.0639    0.6971 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4669   -3.5254    0.5871 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7613   -4.0437    1.8858 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0990   -5.3586    1.9638 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0492    0.0775    1.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4139    0.2660   -0.0594 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1087    0.6470   -0.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8690    1.2786    0.5964 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3938    1.5531    1.8968 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3856    2.4797    1.9793 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3970   -5.9261    3.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7395   -7.2615    3.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7856   -8.0361    2.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4873   -7.4675    0.8916 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1397   -6.1333    0.8138 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4314    0.8476   -1.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1058    1.2345   -1.2239 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4511    1.4227   -0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1312    1.2274    1.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4553    0.8353    1.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9400    2.7939    3.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9476    3.7345    3.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4056    4.3657    2.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8503    4.0507    0.9144 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8464    3.1061    0.8307 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5494    4.0761    4.6346 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3468    4.7354   -0.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3703    1.4528   -2.5209 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4232    1.4379    2.4939 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0637   -7.8778    4.6103 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5371   -8.3075   -0.3585 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4284    5.3200    2.2322 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1327   -9.3915    2.2030 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1059    1.8153    0.0012 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6402    3.0809    0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7049    3.0373    0.0251 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1063    1.7527    0.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0111    0.9658    0.0074 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2524  -10.4685    2.3886 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9994  -11.5911    2.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2893  -11.2445    2.2412 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3752   -9.9077    2.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2732    6.6478    2.4095 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4927    7.2164    2.4409 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4294    6.2644    2.2754 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8073    5.0752    2.1426 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2130    7.2312    2.5247 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6310    6.4454    2.2495 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7580    8.6461    2.6197 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4199  -12.1753    2.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3984   -9.2736    1.9420 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5795  -12.7229    2.5484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5917    4.2034    0.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3194    4.0890    0.0118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2591    1.3675    0.0187 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
  9 16  1  0  0  0  0
  9 20  2  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 12 21  1  0  0  0  0
 12 25  2  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 15 26  1  0  0  0  0
 15 30  2  0  0  0  0
 27 31  1  0  0  0  0
 29 32  1  0  0  0  0
 22 33  1  0  0  0  0
 24 34  1  0  0  0  0
 17 35  1  0  0  0  0
 19 36  1  0  0  0  0
 28 37  1  0  0  0  0
 18 38  1  0  0  0  0
 23 39  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 39 40  1  0  0  0  0
 39 43  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 38 44  1  0  0  0  0
 38 47  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 37 48  1  0  0  0  0
 37 51  1  0  0  0  0
 48 52  2  0  0  0  0
 50 53  2  0  0  0  0
 49 54  1  0  0  0  0
 46 55  1  0  0  0  0
 47 56  2  0  0  0  0
 45 57  2  0  0  0  0
 41 58  1  0  0  0  0
 40 59  2  0  0  0  0
 42 60  2  0  0  0  0
M  END
>  <MOL_ID>
molbank-2023-M1535-s002-mod

>  <DOI>
10.3390/M1535

$$$$

File : molbank-2023-M1534-s002.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 63 66 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C -9.834899 -0.410100 0.000000 0 HCOUNT=1
M  V30 2 C -9.834899 -1.190099 0.000000 0 HCOUNT=1
M  V30 3 C -9.159399 -1.580100 0.000000 0 HCOUNT=1
M  V30 4 C -8.483900 -1.190099 0.000000 0 HCOUNT=1
M  V30 5 C -8.483900 -0.410100 0.000000 0
M  V30 6 C -9.159399 -0.020099 0.000000 0 HCOUNT=1
M  V30 7 N -7.808400 -0.020099 0.000000 0 HCOUNT=1
M  V30 8 C -7.132900 -0.410100 0.000000 0 HCOUNT=1
M  V30 9 C -6.457399 -0.020099 0.000000 0
M  V30 10 C -5.781799 -0.410100 0.000000 0 HCOUNT=3
M  V30 11 C -6.457399 0.759899 0.000000 0 HCOUNT=3
M  V30 12 C -5.781799 0.369899 0.000000 0 HCOUNT=3
M  V30 13 C -7.132900 -1.187399 0.000000 0
M  V30 14 C -7.132900 -1.967399 0.000000 0
M  V30 15 C -7.132900 -2.747400 0.000000 0
M  V30 16 C -7.808400 -3.137399 0.000000 0 HCOUNT=1
M  V30 17 C -7.808400 -3.917399 0.000000 0 HCOUNT=1
M  V30 18 C -7.132900 -4.307499 0.000000 0 HCOUNT=1
M  V30 19 C -6.457399 -3.917399 0.000000 0 HCOUNT=1
M  V30 20 C -6.457399 -3.137399 0.000000 0 HCOUNT=1
M  V30 21 C -1.776200 -0.444400 0.000000 0 HCOUNT=1
M  V30 22 C -1.776200 -1.224499 0.000000 0
M  V30 23 C -1.100700 -1.614500 0.000000 0 HCOUNT=1
M  V30 24 C -0.425199 -1.224499 0.000000 0 HCOUNT=1
M  V30 25 C -0.425199 -0.444400 0.000000 0
M  V30 26 C -1.100700 -0.054399 0.000000 0 HCOUNT=1
M  V30 27 N 0.250200 -0.054399 0.000000 0 HCOUNT=1
M  V30 28 C 0.925700 -0.444400 0.000000 0 HCOUNT=1
M  V30 29 C 1.601300 -0.054399 0.000000 0
M  V30 30 C 2.276799 -0.444400 0.000000 0 HCOUNT=3
M  V30 31 C 1.601300 0.725499 0.000000 0 HCOUNT=3
M  V30 32 C 2.276799 0.335500 0.000000 0 HCOUNT=3
M  V30 33 C 0.925700 -1.221699 0.000000 0
M  V30 34 C 0.925700 -2.001800 0.000000 0
M  V30 35 C 0.925700 -2.781800 0.000000 0
M  V30 36 C 0.250200 -3.171799 0.000000 0 HCOUNT=1
M  V30 37 C 0.250200 -3.951800 0.000000 0 HCOUNT=1
M  V30 38 C 0.925700 -4.341800 0.000000 0 HCOUNT=1
M  V30 39 C 1.601300 -3.951800 0.000000 0 HCOUNT=1
M  V30 40 C 1.601300 -3.171799 0.000000 0 HCOUNT=1
M  V30 41 C -2.449399 -1.613100 0.000000 0 HCOUNT=3
M  V30 42 C 6.355599 -0.341300 0.000000 0 HCOUNT=1
M  V30 43 C 6.355599 -1.121299 0.000000 0 HCOUNT=1
M  V30 44 C 7.031100 -1.511299 0.000000 0 HCOUNT=1
M  V30 45 C 7.706599 -1.121299 0.000000 0 HCOUNT=1
M  V30 46 C 7.706599 -0.341300 0.000000 0
M  V30 47 C 7.031100 0.048599 0.000000 0
M  V30 48 O 7.031100 0.825900 0.000000 0
M  V30 49 N 8.382100 0.048599 0.000000 0 HCOUNT=1
M  V30 50 C 9.057700 -0.341300 0.000000 0 HCOUNT=1
M  V30 51 C 9.733200 0.048599 0.000000 0
M  V30 52 C 10.408699 -0.341300 0.000000 0 HCOUNT=3
M  V30 53 C 9.733200 0.828599 0.000000 0 HCOUNT=3
M  V30 54 C 10.408699 0.438600 0.000000 0 HCOUNT=3
M  V30 55 C 9.057700 -1.118600 0.000000 0
M  V30 56 C 9.057700 -1.898599 0.000000 0
M  V30 57 C 9.057700 -2.678699 0.000000 0
M  V30 58 C 8.382100 -3.068700 0.000000 0 HCOUNT=1
M  V30 59 C 8.382100 -3.848700 0.000000 0 HCOUNT=1
M  V30 60 C 9.057700 -4.238699 0.000000 0 HCOUNT=1
M  V30 61 C 9.733200 -3.848700 0.000000 0 HCOUNT=1
M  V30 62 C 9.733200 -3.068700 0.000000 0 HCOUNT=1
M  V30 63 C 7.706599 1.215900 0.000000 0 HCOUNT=3
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 2 3 4
M  V30 4 1 4 5
M  V30 5 2 5 6
M  V30 6 1 6 1
M  V30 7 1 5 7
M  V30 8 1 7 8
M  V30 9 1 8 9
M  V30 10 1 9 10
M  V30 11 1 9 11
M  V30 12 1 9 12
M  V30 13 1 8 13
M  V30 14 3 13 14
M  V30 15 1 14 15
M  V30 16 2 15 16
M  V30 17 1 16 17
M  V30 18 2 17 18
M  V30 19 1 18 19
M  V30 20 2 19 20
M  V30 21 1 20 15
M  V30 22 2 21 22
M  V30 23 1 22 23
M  V30 24 2 23 24
M  V30 25 1 24 25
M  V30 26 2 25 26
M  V30 27 1 26 21
M  V30 28 1 25 27
M  V30 29 1 27 28
M  V30 30 1 28 29
M  V30 31 1 29 30
M  V30 32 1 29 31
M  V30 33 1 29 32
M  V30 34 1 28 33
M  V30 35 3 33 34
M  V30 36 1 34 35
M  V30 37 2 35 36
M  V30 38 1 36 37
M  V30 39 2 37 38
M  V30 40 1 38 39
M  V30 41 2 39 40
M  V30 42 1 40 35
M  V30 43 1 22 41
M  V30 44 2 42 43
M  V30 45 1 43 44
M  V30 46 2 44 45
M  V30 47 1 45 46
M  V30 48 2 46 47
M  V30 49 1 47 42
M  V30 50 1 47 48
M  V30 51 1 46 49
M  V30 52 1 49 50
M  V30 53 1 50 51
M  V30 54 1 51 52
M  V30 55 1 51 53
M  V30 56 1 51 54
M  V30 57 1 50 55
M  V30 58 3 55 56
M  V30 59 1 56 57
M  V30 60 2 57 58
M  V30 61 1 58 59
M  V30 62 2 59 60
M  V30 63 1 60 61
M  V30 64 2 61 62
M  V30 65 1 62 57
M  V30 66 1 48 63
M  V30 END BOND
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2023-M1534-s002

>  <DOI>
10.3390/M1534

$$$$

File : molbank-2023-M1534-s002-mod.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 63 66 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C  1.082532 1.948255 -3.343425 0 HCOUNT=1
M  V30 2 C  -0.084711 1.206794 -3.352065 0 HCOUNT=1
M  V30 3 C  -0.416342 0.420800 -2.263681 0 HCOUNT=1
M  V30 4 C  0.412067 0.382882 -1.159347 0 HCOUNT=1
M  V30 5 C  1.585350 1.126455 -1.147349 0
M  V30 6 C  1.918331 1.910451 -2.244668 0 HCOUNT=1
M  V30 7 N  2.428143 1.086258 -0.034256 0 HCOUNT=1
M  V30 8 C  3.715773 1.784326 -0.064829 0 HCOUNT=1
M  V30 9 C  4.178413 2.063955 1.366489 0
M  V30 10 C  4.401800 0.739017 2.098293 0 HCOUNT=3
M  V30 11 C  5.487293 2.855583 1.333930 0 HCOUNT=3
M  V30 12 C  3.108788 2.876895 2.098562 0 HCOUNT=3
M  V30 13 C  4.713231 0.944287 -0.747615 0
M  V30 14 C  5.508757 0.274310 -1.292174 0
M  V30 15 C  6.479110 -0.542902 -1.956406 0
M  V30 16 C  7.789734 -0.089410 -2.110220 0 HCOUNT=1
M  V30 17 C  8.720009 -0.881848 -2.750755 0 HCOUNT=1
M  V30 18 C  8.355737 -2.123566 -3.240006 0 HCOUNT=1
M  V30 19 C  7.058076 -2.579196 -3.090348 0 HCOUNT=1
M  V30 20 C  6.119487 -1.798518 -2.447478 0 HCOUNT=1
M  V30 21 C  15.796393 12.403233 8.308330 0 HCOUNT=1
M  V30 22 C  14.629346 11.661472 8.299507 0
M  V30 23 C  14.296995 10.876568 9.388447 0 HCOUNT=1
M  V30 24 C  15.125445 10.838554 10.492756 0 HCOUNT=1
M  V30 25 C  16.298758 11.582075 10.504753 0
M  V30 26 C  16.631985 12.365723 9.407263 0 HCOUNT=1
M  V30 27 N  17.141792 11.541461 11.617648 0 HCOUNT=1
M  V30 28 C  18.429414 12.239543 11.587058 0 HCOUNT=1
M  V30 29 C  18.892291 12.518769 13.018378 0
M  V30 30 C  19.115794 11.193624 13.749773 0 HCOUNT=3
M  V30 31 C  20.201167 13.310402 12.985826 0 HCOUNT=3
M  V30 32 C  17.822789 13.331505 13.750857 0 HCOUNT=3
M  V30 33 C  19.426761 11.399702 10.903868 0
M  V30 34 C  20.222200 10.729883 10.358986 0
M  V30 35 C  21.192445 9.912864 9.694361 0
M  V30 36 C  22.503042 10.366406 9.540457 0 HCOUNT=1
M  V30 37 C  23.433214 9.574153 8.899542 0 HCOUNT=1
M  V30 38 C  23.068865 8.332573 8.409999 0 HCOUNT=1
M  V30 39 C  21.771231 7.876895 8.559745 0 HCOUNT=1
M  V30 40 C  20.832746 8.657386 9.202992 0 HCOUNT=1
M  V30 41 C  13.720009 11.704908 7.098562 0 HCOUNT=3
M  V30 42 C  30.349889 19.477535 25.900076 0 HCOUNT=1
M  V30 43 C  31.329766 18.505352 25.816872 0 HCOUNT=1
M  V30 44 C  32.038430 18.331505 24.642549 0 HCOUNT=1
M  V30 45 C  31.770999 19.128735 23.545538 0 HCOUNT=1
M  V30 46 C  30.789405 20.106059 23.621649 0
M  V30 47 C  30.079759 20.284379 24.807185 0
M  V30 48 O  29.120113 21.244717 24.889400 0
M  V30 49 N  30.516683 20.914596 22.512184 0 HCOUNT=1
M  V30 50 C  31.182531 20.652951 21.233742 0 HCOUNT=1
M  V30 51 C  30.316505 21.183862 20.089613 0
M  V30 52 C  30.967064 20.829736 18.750857 0 HCOUNT=3
M  V30 53 C  28.926565 20.548817 20.165017 0 HCOUNT=3
M  V30 54 C  30.189860 22.703943 20.208835 0 HCOUNT=3
M  V30 55 C  32.489920 21.329064 21.214027 0
M  V30 56 C  33.532634 21.868301 21.198302 0
M  V30 57 C  34.804496 22.526041 21.179122 0
M  V30 58 C  34.878466 23.912496 21.318117 0 HCOUNT=1
M  V30 59 C  36.107043 24.540106 21.299246 0 HCOUNT=1
M  V30 60 C  37.263990 23.797836 21.142943 0 HCOUNT=1
M  V30 61 C  37.197494 22.422928 21.004637 0 HCOUNT=1
M  V30 62 C  35.975166 21.783184 21.021819 0 HCOUNT=1
M  V30 63 C  28.433214 21.370402 26.136161 0 HCOUNT=3
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 6 1 6 1
M  V30 2 1 2 3
M  V30 3 2 3 4
M  V30 4 1 4 5
M  V30 5 2 5 6
M  V30 7 1 5 7
M  V30 8 1 7 8
M  V30 9 1 8 9
M  V30 13 1 8 13
M  V30 10 1 9 10
M  V30 11 1 9 11
M  V30 12 1 9 12
M  V30 14 3 13 14
M  V30 15 1 14 15
M  V30 16 2 15 16
M  V30 21 1 20 15
M  V30 17 1 16 17
M  V30 18 2 17 18
M  V30 19 1 18 19
M  V30 20 2 19 20
M  V30 22 2 21 22
M  V30 27 1 26 21
M  V30 23 1 22 23
M  V30 43 1 22 41
M  V30 24 2 23 24
M  V30 25 1 24 25
M  V30 26 2 25 26
M  V30 28 1 25 27
M  V30 29 1 27 28
M  V30 30 1 28 29
M  V30 34 1 28 33
M  V30 31 1 29 30
M  V30 32 1 29 31
M  V30 33 1 29 32
M  V30 35 3 33 34
M  V30 36 1 34 35
M  V30 37 2 35 36
M  V30 42 1 40 35
M  V30 38 1 36 37
M  V30 39 2 37 38
M  V30 40 1 38 39
M  V30 41 2 39 40
M  V30 44 2 42 43
M  V30 49 1 47 42
M  V30 45 1 43 44
M  V30 46 2 44 45
M  V30 47 1 45 46
M  V30 48 2 46 47
M  V30 51 1 46 49
M  V30 50 1 47 48
M  V30 66 1 48 63
M  V30 52 1 49 50
M  V30 53 1 50 51
M  V30 57 1 50 55
M  V30 54 1 51 52
M  V30 55 1 51 53
M  V30 56 1 51 54
M  V30 58 3 55 56
M  V30 59 1 56 57
M  V30 60 2 57 58
M  V30 65 1 62 57
M  V30 61 1 58 59
M  V30 62 2 59 60
M  V30 63 1 60 61
M  V30 64 2 61 62
M  V30 END BOND
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2023-M1534-s002-mod

>  <DOI>
10.3390/M1534

$$$$

File : molbank-2023-M1533-s002.mol

 19 20  0  0  0  0  0  0  0  0999 V2000
   13.7336    7.8420   13.1494 O      0
   12.7588    8.7768   11.4409 O      0
    8.2632   13.3740   14.3489 O      0
    8.7263    9.7267   16.7282 O      0
    7.0994   11.0297   17.3624 O      0
   11.1912    9.9526   15.3327 N      0
   12.1261    9.1394   14.8235 N      0
   12.9214    8.6040   12.6417 N      0
   10.4678   11.2547   10.8675 N      0
    9.3861   12.6961   13.9068 N      0
    7.6696   12.7250   15.4016 N      0
    8.0458   10.7377   16.6502 N      0
   12.0692    9.3643   13.5275 C      0
   11.1048   10.3183   13.1714 C      0
   10.5464   10.6747   14.3946 C      0
    9.4846   11.6399   14.6642 C      0
    8.4030   11.6776   15.5942 C      0
   10.7552   10.8232   11.8838 C      0
   11.0386    9.9405   16.1930 H      0
  1  8  1
  2  8  1
  3 10  1
  3 11  1
  4 12  1
  5 12  1
  6  7  1
  6 15  1
  6 19  1
  7 13  1
  8 13  1
  9 18  1
 10 16  1
 11 17  1
 12 17  1
 13 14  1
 14 15  1
 14 18  1
 15 16  1
 16 17  1
M  END
>  <MOL_ID>
molbank-2023-M1533-s002

>  <DOI>
10.3390/M1533

$$$$

File : molbank-2023-M1533-s002-mod.mol

 19 20  0  0  0  0  0  0  0  0999 V2000
   -3.3772    3.0275    0.5549 O      0
   -1.5998    2.9292    2.1815 O      0
    4.2918    4.1236   -0.9151 O      0
    2.0983    4.4754   -4.7574 O      0
    2.2415    2.4131   -3.5160 O      0
   -0.3219    3.5671   -1.8876 N      0
   -1.4122    2.6522   -1.5244 N      0
   -1.9389    3.1734    0.7795 N      0
    0.4909    0.7000    1.8031 N      0
    3.1142    3.4727   -0.3005 N      0
    3.9517    4.1949   -2.3529 N      0
    1.8385    3.8189   -3.4760 N      0
   -1.1748    2.2876   -0.1090 C      0
    0.3380    2.4761    0.1239 C      0
    0.8783    2.9826   -1.2328 C      0
    1.9536    4.0499   -1.0199 C      0
    2.5072    4.5273   -2.3764 C      0
    0.9914    1.1433    0.4950 C      0
   -0.2033    3.6089   -2.8887 H      0
  1  8  1
  2  8  1
  3 10  1
  3 11  1
  4 12  1
  5 12  1
  6  7  1
  6 15  1
  6 19  1
  7 13  1
  8 13  1
  9 18  1
 10 16  1
 11 17  1
 12 17  1
 13 14  1
 14 15  1
 14 18  1
 15 16  1
 16 17  1
M  END
>  <MOL_ID>
molbank-2023-M1533-s002-mod

>  <DOI>
10.3390/M1533

$$$$

File : molbank-2023-M1532-s002.mol

 40 44  0  0  0  0  0  0  0  0999 V2000
   -4.0824   -0.0747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3067   -0.8348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5871   -0.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7620   -0.4384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5511    0.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2575   -0.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3496   -1.1528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5265   -1.2095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1641   -1.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3411   -2.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1196   -1.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2428   -0.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0659   -0.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1786    0.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3818   -0.0685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3923    0.9420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7018    0.3118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3673    0.7244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8006   -1.2424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9066   -0.0395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3507   -0.4162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1264   -1.1764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8460   -0.7872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6711   -0.7798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8819    0.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1757   -0.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0835   -1.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9066   -1.5511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6467   -2.1942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2545   -0.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0408    0.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6242    1.1837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4107    1.9807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6139    2.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0304    1.6108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2440    0.8138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7313   -0.0298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0658    0.3829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6325   -1.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5265   -0.3812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  7  4  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  4 14  1  0
 14 15  1  0
 14 16  1  0
  3 17  1  0
 17 18  1  0
  1 18  1  0
  3 19  1  1
  1 20  1  6
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 21  1  0
 27 24  1  0
 27 28  1  0
 27 29  1  0
 24 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 31  1  0
 23 37  1  0
 37 38  1  0
 21 38  1  0
 23 39  1  1
 21 40  1  6
M  END
>  <MOL_ID>
molbank-2023-M1532-s002

>  <DOI>
10.3390/M1532

$$$$

File : molbank-2023-M1532-s002-mod.mol

 40 44  0  0  0  0  0  0  0  0999 V2000
   -0.7652    1.9886    2.9492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2917    1.1077    1.9047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0862    1.4993    0.7615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4989    0.9297    0.9649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1182    1.5939    2.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1421    1.4739    3.3975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4167   -0.5832    1.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7951   -1.2275   -0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5433   -1.8070    0.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0268   -2.3979   -1.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6551   -2.4102   -2.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9070   -1.8311   -2.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4791   -1.2439   -1.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3565    1.2327   -0.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4491    2.6474   -0.4448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7576    0.6511   -0.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1557    2.9378    0.8569 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9460    3.2573    2.2852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4652    1.0379   -0.5585 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2205    2.0832    4.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2130   12.6561   14.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6864   11.7751   13.3696 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8920   12.1667   12.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4792   11.5972   12.4299 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8599   12.2614   13.6870 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8361   12.1413   14.8625 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6216   11.9002   11.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2205   11.3185   11.3987 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5290   13.3148   11.0202 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5615   10.0842   12.6421 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1831    9.4399   11.4298 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4348    8.8604   11.5204 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0050    8.2695   10.4084 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3230    8.2573    9.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0711    8.8364    9.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4991    9.4235   10.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8225   13.6052   12.3218 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0321   13.9247   13.7501 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5129   11.7053   10.9064 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1987   12.7507   15.5805 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  7  4  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  4 14  1  0
 14 15  1  0
 14 16  1  0
  3 17  1  0
 17 18  1  0
  1 18  1  0
  3 19  1  0
  1 20  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 21  1  0
 27 24  1  0
 27 28  1  0
 27 29  1  0
 24 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 31  1  0
 23 37  1  0
 37 38  1  0
 21 38  1  0
 23 39  1  0
 21 40  1  0
M  END
>  <MOL_ID>
molbank-2023-M1532-s002-mod

>  <DOI>
10.3390/M1532

$$$$

File : molbank-2023-M1531-s002.mol

 28 30  0  0  0  0  0  0  0  0999 V2000
   14.1155  -15.8432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6802  -15.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6802  -14.8651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1155  -14.5391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5508  -14.8651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5508  -15.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9862  -14.5391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4215  -14.8651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8568  -14.5391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2921  -14.8651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2921  -15.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7274  -15.8432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1628  -15.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1628  -14.8651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7274  -14.5391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5981  -15.8432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0314  -15.5160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8568  -13.8871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4215  -15.5171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9862  -13.8871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1155  -13.8871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6802  -13.5610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7484  -12.9126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3861  -12.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7122  -13.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2759  -13.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2638  -12.4763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5508  -13.5610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 13 16  1  0
 16 17  1  0
  9 18  1  0
  8 19  2  0
  7 20  1  0
  4 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 22  2  0
 23 27  1  0
 21 28  2  0
M  END
>  <MOL_ID>
molbank-2023-M1531-s002

>  <DOI>
10.3390/M1531

$$$$

File : molbank-2023-M1531-s002-mod.mol

 28 30  0  0  0  0  0  0  0  0999 V2000
   -0.3039   -4.9585   -0.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6704   -4.2143    0.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3606   -2.9886    0.7498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9445   -2.4979    0.6666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9292   -3.2546    0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5971   -4.4839   -0.5394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2332   -2.7739   -0.0823 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2722   -3.6312   -0.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5350   -3.1601   -0.0374 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6121   -4.0430    0.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4826   -5.1605    0.9314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5446   -6.0298    1.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7408   -5.7866    0.4253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8711   -4.6700   -0.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8112   -3.7975   -0.5376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7863   -6.6427    0.5766 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9879   -6.3308   -0.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6982   -2.2099   -0.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0704   -4.8295    0.0011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3934   -1.8223   -0.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2845   -1.1890    1.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0270   -1.1253    2.5193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3273    0.0146    3.2303 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0228   -0.3371    4.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1747   -1.6840    4.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5526   -2.1979    3.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0789    0.9186    2.9813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9483   -0.1620    0.6963 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 13 16  1  0
 16 17  1  0
  9 18  1  0
  8 19  2  0
  7 20  1  0
  4 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 22  2  0
 23 27  1  0
 21 28  2  0
M  END
>  <MOL_ID>
molbank-2023-M1531-s002-mod

>  <DOI>
10.3390/M1531

$$$$

File : molbank-2022-M1530-s002.mol

 42 48  0  0  0  0  0  0  0  0999 V2000
    0.4125   -1.5395    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    0.0000 B   0  5  0  0  0  0  0  0  0  0  0  0
   -0.4125   -1.5395    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.4991   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7540   -1.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2020   -2.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4569   -2.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2639   -3.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5188   -3.8059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8159   -2.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5610   -1.6236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9840    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4991    0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7540    1.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5610    1.6236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8159    2.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2639    3.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5188    3.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4569    2.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2020    2.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4991    0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7540    1.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2020    2.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4569    2.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2639    3.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5188    3.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8159    2.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5610    1.6236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9840    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4991   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7540   -1.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5610   -1.6236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8159   -2.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2639   -3.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5188   -3.8059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4569   -2.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2020   -2.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
  6 12  1  0
  5 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 15 21  1  0
 14 22  1  0
  4 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
 26 32  1  0
 25 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 38 40  1  0
 40 41  2  0
 35 41  1  0
 34 42  1  0
  2 42  1  0
 24 42  1  0
M  CHG  2   2  -1   4   1
M  END
>  <MOL_ID>
molbank-2022-M1530-s002

>  <DOI>
10.3390/M1530

$$$$

File : molbank-2022-M1530-s002-mod.mol

 42 48  0  0  0  0  0  0  0  0999 V2000
    4.2079    0.3012    1.3204 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6439    0.8531    0.2005 B   0  5  0  0  0  0  0  0  0  0  0  0
    4.0840    0.1499   -0.8898 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1364    0.6885    0.2963 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.3521   -0.3884    0.4161 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8267   -1.7841    0.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9083   -2.8309    0.6133 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3544   -4.1316    0.6793 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7179   -4.4052    0.6205 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1657   -5.7223    0.6876 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6348   -3.3656    0.4954 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1954   -2.0629    0.4240 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0170    0.0110    0.4629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0052    1.3976    0.3666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2012    2.2678    0.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0107    2.3463    1.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1247    3.1597    1.4957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4406    3.8970    0.3680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6593    4.7835    0.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6428    3.8235   -0.7603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5224    3.0187   -0.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3738    1.8192    0.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9157    3.0181    0.1455 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2073    3.2776    0.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9268    4.5253   -0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3437    5.8831   -0.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8303    6.8942    0.6951 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2819    8.1583    0.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2518    8.4254   -0.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6576    9.8088   -0.3169 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7646    7.4277   -1.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3081    6.1608   -1.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2760    4.1941   -0.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3680    2.8059   -0.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6249    2.0326   -0.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5910    0.6382    0.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7653   -0.0801    0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9854    0.5802   -0.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1715   -0.1496   -0.0939 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0228    1.9681   -0.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8520    2.6922   -0.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1412    2.2832    0.0724 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
  6 12  1  0
  5 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 15 21  1  0
 14 22  1  0
  4 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
 26 32  1  0
 25 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 38 40  1  0
 40 41  2  0
 35 41  1  0
 34 42  1  0
  2 42  1  0
 24 42  1  0
M  CHG  2   2  -1   4   1
M  END
>  <MOL_ID>
molbank-2022-M1530-s002-mod

>  <DOI>
10.3390/M1530

$$$$

File : molbank-2022-M1529-s002.mol

 28 31  0  0  0  0  0  0  0  0999 V2000
   24.6321   -8.9596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6321   -9.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1892   -9.9245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7463   -9.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7463   -8.9596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1892   -8.6380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3015   -8.6391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.8567   -8.9596    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.4118   -8.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9689   -8.9607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5261   -8.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5261   -7.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9689   -7.6741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4118   -7.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0812   -7.6753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.6364   -7.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1916   -7.6753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7792   -7.9369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2097   -7.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8880   -6.9018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.2588   -7.0355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.8472   -7.5259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1089   -8.1135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7486   -8.1808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1267   -7.6603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8651   -7.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2254   -7.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7643   -7.7274    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 17  1  0
 19 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 25 28  1  0
M  END
>  <MOL_ID>
molbank-2022-M1529-s002

>  <DOI>
10.3390/M1529

$$$$

File : molbank-2022-M1529-s002-mod.mol

 28 31  0  0  0  0  0  0  0  0999 V2000
   10.9229   14.2261    3.8971 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3410   14.9694    4.9090 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0559   14.6835    5.3357 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3454   13.6545    4.7538 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9263   12.8999    3.7311 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2264   13.1910    3.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2282   11.8781    3.1500 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7674   11.1835    2.2061 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0704   10.1633    1.6259 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6529    9.4087    0.6023 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9459    8.3801    0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6556    8.0914    0.4485 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0705    8.8417    1.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7715    9.8688    2.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9622    7.0766   -0.1286 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6412    6.8336    0.3592 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0225    5.6619   -0.4058 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5468    5.4481    0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4182    3.9367    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6052    3.4297   -0.0074 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6224    4.4117   -0.0098 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1527    3.1762    0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1735    1.7802    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0126    1.0758    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2209    1.7497    0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2487    3.1329    0.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0701    3.8497    0.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5580    0.9461    0.0188 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 17  1  0
 19 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 25 28  1  0
M  END
>  <MOL_ID>
molbank-2022-M1529-s002-mod

>  <DOI>
10.3390/M1529

$$$$

File : molbank-2022-M1528-s002.mol

 30 32  0  0  0  0  0  0  0  0999 V2000
    1.0191   -3.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7058   -4.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3824   -5.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3870   -6.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7111   -6.5535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0350   -6.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3598   -6.5592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3156   -6.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3145   -5.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3580   -4.9969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0342   -5.3836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0539   -4.9814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3726   -3.8157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7228   -3.0332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0392   -1.8682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7114   -1.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9747   -2.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3608   -1.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2186   -2.1538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3517   -4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3228   -3.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296   -3.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0103   -2.6540    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0123   -1.8739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6849   -3.0453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3422   -2.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0162   -3.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6992   -4.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3685   -3.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0420   -2.6421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 28  1  1  0
  2 28  1  0
  3  2  2  0
  4  3  1  0
  5  4  2  0
  6  5  1  0
  7  6  2  0
  8  7  1  0
  9  8  2  0
 10  9  1  0
 11 10  2  0
  2 11  1  0
 11  6  1  0
  3 12  1  0
 13 29  1  0
 30 14  2  0
 15 30  1  0
 15 16  1  0
 29 17  1  0
 17 18  1  0
 17 19  1  0
 20  1  1  0
 21 20  2  0
 22 21  1  0
 22 23  1  0
 23 24  2  0
 23 25  2  0
 26 22  2  0
 27 26  1  0
  1 27  2  0
 28 13  1  6
 29 30  1  1
M  END
>  <MOL_ID>
molbank-2022-M1528-s002

>  <DOI>
10.3390/M1528

$$$$

File : molbank-2022-M1528-s002-mod.mol

 30 32  0  0  0  0  0  0  0  0999 V2000
    2.4193    1.2686    1.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4177    1.8747   -1.3286 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4624    0.7096   -2.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1802    0.6268   -3.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8525    1.7034   -3.7249 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8280    2.9192   -3.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5116    4.0509   -3.4942 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4668    5.2122   -2.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7518    5.2974   -1.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0774    4.2218   -1.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0965    3.0071   -1.8080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8010   -0.3837   -1.5774 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3461    1.2713   -0.2109 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9081    2.1050    1.9911 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7434    3.9559    1.1195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9937    4.4411    2.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9476    1.5732   -1.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5461    1.0461   -2.3931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4215    0.4092   -0.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2874    2.0027    1.8429 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0030    1.3806    2.8488 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8497    0.0245    3.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6159   -0.6416    4.1461 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3814    0.0051    4.8385 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4809   -1.8364    4.3401 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9813   -0.7095    2.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2625   -0.0866    1.2798 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6393    1.9468   -0.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7425    2.2471   -0.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1372    2.7638    1.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
 28  1  1  0
  2 28  1  0
  3  2  2  0
  4  3  1  0
  5  4  2  0
  6  5  1  0
  7  6  2  0
  8  7  1  0
  9  8  2  0
 10  9  1  0
 11 10  2  0
  2 11  1  0
 11  6  1  0
  3 12  1  0
 13 29  1  0
 30 14  2  0
 15 30  1  0
 15 16  1  0
 29 17  1  0
 17 18  1  0
 17 19  1  0
 20  1  1  0
 21 20  2  0
 22 21  1  0
 22 23  1  0
 23 24  2  0
 23 25  2  0
 26 22  2  0
 27 26  1  0
  1 27  2  0
 28 13  1  0
 29 30  1  0
M  END
>  <MOL_ID>
molbank-2022-M1528-s002-mod

>  <DOI>
10.3390/M1528

$$$$

File : molbank-2022-M1527-s002.mol

 32 35  0  0  0  0  0  0  0  0999 V2000
   -0.7145   -1.6468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.4718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.8843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.4718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.6468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.2343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4277   -2.8835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4277   -2.8835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1422   -2.4710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8566   -2.8835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8566   -3.7085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1422   -4.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4277   -3.7085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4277   -3.7085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1422   -4.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8566   -3.7085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8566   -2.8835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1422   -2.4710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.2393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4265    1.2378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1385    0.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4265    1.2378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1409    0.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.0614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  2  7  1  0
  4  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  7  1  0
  8 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18  8  1  0
  6 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 23 25  1  0
 25 26  1  0
 21 27  1  0
 27 28  1  0
 22 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  3  0
M  END
>  <MOL_ID>
molbank-2022-M1527-s002

>  <DOI>
10.3390/M1527

$$$$

File : molbank-2022-M1527-s002-mod.mol

 32 35  0  0  0  0  0  0  0  0999 V2000
    1.2068   -0.7001   -0.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0159    1.3215    0.0093 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1011    2.0354    0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3450    1.4120   -0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4059    0.0164   -0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2780   -0.7546    0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0239    3.5173    0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4854   -0.0604    0.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6718   -0.7743    0.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6106   -2.1602    0.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3764   -2.7844    0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2629   -2.0810    0.0029 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1401    4.2341    0.0039 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1153    5.5509    0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9152    6.2385    0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2760    5.5275    0.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2199    4.1440    0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7116   -0.6872   -0.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8980    0.0442   -0.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1156   -0.6137   -0.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1556   -2.0041   -0.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9723   -2.7354   -0.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7533   -2.0802   -0.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0133   -4.0947   -0.0701 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7603   -4.7816   -0.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2735    0.0996   -0.0682 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1581    1.5239   -0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3530   -2.6494   -0.0855 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9370   -2.9643    1.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2196   -3.6555    0.9704 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2426   -4.2067    0.8031 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  2  7  1  0
  4  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  7  1  0
  8 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18  8  1  0
  6 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 23 25  1  0
 25 26  1  0
 21 27  1  0
 27 28  1  0
 22 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  3  0
M  END
>  <MOL_ID>
molbank-2022-M1527-s002-mod

>  <DOI>
10.3390/M1527

$$$$

File : molbank-2022-M1526-s002.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 32 3 0 0
M  V30 BEGIN ATOM
M  V30 1 C -2.650048 2.474872 0.000000 0
M  V30 2 C -3.060658 1.507906 0.000000 0
M  V30 3 C -2.428627 0.668468 0.000000 0
M  V30 4 C -1.385284 0.796696 0.000000 0
M  V30 5 C -0.974674 1.763662 0.000000 0
M  V30 6 C -1.606705 2.603101 0.000000 0
M  V30 7 C -0.991491 -0.177978 0.000000 0
M  V30 8 C -0.023824 -0.588588 0.000000 0
M  V30 9 C 0.950850 -0.194794 0.000000 0
M  V30 10 C 1.361460 0.772171 0.000000 0
M  V30 11 C 0.967666 1.746845 0.000000 0
M  V30 12 C -0.000000 2.157456 0.000000 0
M  V30 13 C 2.401999 0.626426 0.000000 0
M  V30 14 C 3.049446 1.454653 0.000000 0
M  V30 15 C 2.655653 2.428626 0.000000 0
M  V30 16 C 1.614413 2.575074 0.000000 0
M  V30 17 C -0.392392 0.834534 0.000000 0
M  V30 18 O 0.658658 0.834534 0.000000 0
M  V30 19 C 0.009109 3.208505 0.000000 0
M  V30 20 N -4.103999 1.379680 0.000000 0 CHG=1
M  V30 21 O -4.736732 2.219118 0.000000 0
M  V30 22 O -4.514610 0.412012 0.000000 0 CHG=-1
M  V30 23 N 4.089985 1.308207 0.000000 0 CHG=1
M  V30 24 O 4.483779 0.333533 0.000000 0
M  V30 25 O 4.736732 2.136434 0.000000 0 CHG=-1
M  V30 26 C -0.032934 -1.639638 0.000000 0
M  V30 27 O 0.872371 -2.173571 0.000000 0
M  V30 28 O -0.948047 -2.157455 0.000000 0
M  V30 29 C -0.957157 -3.208505 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 20 21
M  V30 2 1 20 22
M  V30 3 1 2 20
M  V30 4 2 23 24
M  V30 5 1 23 25
M  V30 6 1 14 23
M  V30 7 1 28 29
M  V30 8 2 26 27
M  V30 9 1 26 28
M  V30 10 1 8 26
M  V30 11 2 1 2
M  V30 12 1 2 3
M  V30 13 2 3 4
M  V30 14 1 4 5
M  V30 15 2 5 6
M  V30 16 1 6 1
M  V30 17 1 4 7
M  V30 18 1 7 8
M  V30 19 1 8 9
M  V30 20 1 9 10
M  V30 21 2 10 11
M  V30 22 1 11 12
M  V30 23 1 12 5
M  V30 24 1 10 13
M  V30 25 2 13 14
M  V30 26 1 14 15
M  V30 27 2 15 16
M  V30 28 1 16 11
M  V30 29 1 12 17
M  V30 30 1 8 17
M  V30 31 2 17 18
M  V30 32 1 12 19
M  V30 END BOND
M  V30 BEGIN SGROUP
M  V30 1 SUP 1 ATOMS=(3 20 21 22) XBONDS=(1 3) LABEL=O2N CSTATE=(4 3 1.043342 -
M  V30 0.128226 0)
M  V30 2 SUP 2 ATOMS=(3 23 24 25) XBONDS=(1 6) LABEL=NO2 CSTATE=(4 6 -
M  V30 -1.040539 0.146446 0)
M  V30 3 SUP 3 ATOMS=(4 26 27 28 29) XBONDS=(1 10) LABEL=CO2CH3 CSTATE=(4 10 -
M  V30 0.009110 1.051050 0)
M  V30 END SGROUP
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2022-M1526-s002

>  <DOI>
10.3390/M1526

$$$$

File : molbank-2022-M1526-s002-mod.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 32 3 0 0
M  V30 BEGIN ATOM
M  V30 1 C -2.650048 2.474872 0.000000 0
M  V30 2 C -3.060658 1.507906 0.000000 0
M  V30 3 C -2.428627 0.668468 0.000000 0
M  V30 4 C -1.385284 0.796696 0.000000 0
M  V30 5 C -0.974674 1.763662 0.000000 0
M  V30 6 C -1.606705 2.603101 0.000000 0
M  V30 7 C -0.991491 -0.177978 0.000000 0
M  V30 8 C -0.023824 -0.588588 0.000000 0
M  V30 9 C 0.950850 -0.194794 0.000000 0
M  V30 10 C 1.361460 0.772171 0.000000 0
M  V30 11 C 0.967666 1.746845 0.000000 0
M  V30 12 C -0.000000 2.157456 0.000000 0
M  V30 13 C 2.401999 0.626426 0.000000 0
M  V30 14 C 3.049446 1.454653 0.000000 0
M  V30 15 C 2.655653 2.428626 0.000000 0
M  V30 16 C 1.614413 2.575074 0.000000 0
M  V30 17 C -0.392392 0.834534 0.000000 0
M  V30 18 O 0.658658 0.834534 0.000000 0
M  V30 19 C 0.009109 3.208505 0.000000 0
M  V30 20 N -4.103999 1.379680 0.000000 0 CHG=1
M  V30 21 O -4.736732 2.219118 0.000000 0
M  V30 22 O -4.514610 0.412012 0.000000 0 CHG=-1
M  V30 23 N 4.089985 1.308207 0.000000 0 CHG=1
M  V30 24 O 4.483779 0.333533 0.000000 0
M  V30 25 O 4.736732 2.136434 0.000000 0 CHG=-1
M  V30 26 C -0.032934 -1.639638 0.000000 0
M  V30 27 O 0.872371 -2.173571 0.000000 0
M  V30 28 O -0.948047 -2.157455 0.000000 0
M  V30 29 C -0.957157 -3.208505 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 20 21
M  V30 2 1 20 22
M  V30 3 1 2 20
M  V30 4 2 23 24
M  V30 5 1 23 25
M  V30 6 1 14 23
M  V30 7 1 28 29
M  V30 8 2 26 27
M  V30 9 1 26 28
M  V30 10 1 8 26
M  V30 11 2 1 2
M  V30 12 1 2 3
M  V30 13 2 3 4
M  V30 14 1 4 5
M  V30 15 2 5 6
M  V30 16 1 6 1
M  V30 17 1 4 7
M  V30 18 1 7 8
M  V30 19 1 8 9
M  V30 20 1 9 10
M  V30 21 2 10 11
M  V30 22 1 11 12
M  V30 23 1 12 5
M  V30 24 1 10 13
M  V30 25 2 13 14
M  V30 26 1 14 15
M  V30 27 2 15 16
M  V30 28 1 16 11
M  V30 29 1 12 17
M  V30 30 1 8 17
M  V30 31 2 17 18
M  V30 32 1 12 19
M  V30 END BOND
M  V30 BEGIN SGROUP
M  V30 1 SUP 1 ATOMS=(3 20 21 22) XBONDS=(1 3) LABEL=O2N CSTATE=(4 3 1.043342 -
M  V30 0.128226 0)
M  V30 2 SUP 2 ATOMS=(3 23 24 25) XBONDS=(1 6) LABEL=NO2 CSTATE=(4 6 -
M  V30 -1.040539 0.146446 0)
M  V30 3 SUP 3 ATOMS=(4 26 27 28 29) XBONDS=(1 10) LABEL=CO2CH3 CSTATE=(4 10 -
M  V30 0.009110 1.051050 0)
M  V30 END SGROUP
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2022-M1526-s002-mod

>  <DOI>
10.3390/M1526

$$$$

File : molbank-2022-M1525-s002.mol

 25 29  0  0  0  0  0  0  0  0  1 V2000
    3.2275   -4.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2275   -5.1611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0621   -5.6418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8967   -5.1611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8967   -4.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0621   -3.7189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7246   -5.6418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5592   -5.1611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5592   -4.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7246   -3.7189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3938   -5.6418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2284   -5.1611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2284   -4.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3938   -3.7189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3938   -6.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2284   -7.0840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0563   -6.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0563   -5.6418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2284   -8.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0563   -8.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8909   -8.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8909   -7.0840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0563   -3.7189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8745   -2.8843    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9131   -2.8843    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 12  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 13 23  2  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2022-M1525-s002

>  <DOI>
10.3390/M1525

$$$$

File : molbank-2022-M1525-s002-mod.mol

 25 29  0  0  0  0  0  0  0  0  1 V2000
   -7.3576   -4.1622    0.4273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1688   -4.8614    0.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9659   -4.2266    0.5680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9198   -2.8456    0.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1290   -2.1368    0.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3509   -2.8258    0.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7015   -2.1529    0.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6934   -0.7932    0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8934   -0.1058   -0.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0858   -0.7616   -0.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4018   -0.0682    0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4213    1.3972    0.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7331    2.0628    0.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8980    1.3620   -0.5964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1995   -0.7350   -0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0172    1.4144    0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2383    2.1084    0.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2396   -0.6737   -0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3968    0.0425   -0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3778    1.4362   -0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2014    2.1196    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8742    3.1410    0.5979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0937    1.9386   -0.1546 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8031    1.5088   -1.9845 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 12  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 13 23  2  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2022-M1525-s002-mod

>  <DOI>
10.3390/M1525

$$$$

File : molbank-2022-M1524-s002.mol

 38 45  0  0  1  0  0  0  0  0999 V2000
   -0.7144   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6188    0.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2219    1.0648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8455    2.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  6  1  0
  7 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  8  1  0
  9 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 10  1  0
 18 19  1  6
 15 20  1  6
 19 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 19  1  0
 20 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 20  1  0
 18 31  1  1
 32 31  1  1
 31 33  2  0
 16 34  1  6
 34 35  1  0
 35 36  1  0
 36 37  1  0
 17 37  1  6
 37 38  1  0
 34 38  1  0
M  END
>  <MOL_ID>
molbank-2022-M1524-s002

>  <DOI>
10.3390/M1524

$$$$

File : molbank-2022-M1524-s002-mod.mol

 38 45  0  0  1  0  0  0  0  0999 V2000
   -2.7606    2.5209   -4.5860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5158    1.9660   -5.5770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9016    2.0712   -5.5616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5406    2.7324   -4.5520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7959    3.3112   -3.5227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3853    3.2076   -3.5352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4422    4.0291   -2.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6330    4.5950   -1.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2320    4.4571   -1.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6345    3.7934   -2.4961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8302    4.1627   -2.3514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3957    4.8387   -1.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6040    5.3974   -0.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2454    5.2840   -0.3506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3240    5.0389   -0.4214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3469    3.9746    0.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6541    3.2177   -1.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1284    3.7125   -2.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6549    2.7508   -3.5227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1517    5.5216    0.7417 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2503    3.1682   -4.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6850    2.2859   -5.4518 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2142    0.9863   -5.4656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6906    0.5687   -4.5076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1213    1.4495   -3.5331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0050    4.6497    1.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7643    5.0925    2.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6700    6.4071    2.8758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8156    7.2786    2.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0535    6.8348    1.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5471    5.0772   -2.7293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9439    5.8370   -3.9688 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2367    5.5620   -1.9490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1453    2.8805    0.8340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0447    2.0088    1.5190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3672    1.2531    0.3531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1178    1.7391   -0.9245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5653    1.9394   -0.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  6  1  0
  7 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  8  1  0
  9 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 10  1  0
 18 19  1  0
 15 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 19  1  0
 20 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 20  1  0
 18 31  1  0
 32 31  1  0
 31 33  2  0
 16 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 17 37  1  0
 37 38  1  0
 34 38  1  0
M  END
>  <MOL_ID>
molbank-2022-M1524-s002-mod

>  <DOI>
10.3390/M1524

$$$$

File : molbank-2022-M1523-s002.mol

 44 51  0  0  0  0  0  0  0  0999 V2000
   -4.1812   -1.1728   -0.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1812   -2.6958   -0.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8623   -3.4573   -0.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5433   -2.6958   -0.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5433   -1.1728   -0.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8623   -0.4113   -0.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2243   -3.4573   -0.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0946   -2.6958   -0.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0946   -1.1728   -0.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2243   -0.4113   -0.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1008   -4.7762   -0.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9858   -4.7762   -0.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8623    1.2704   -0.2654 P   0  3  0  0  0  0  0  0  0  0  0  0
   -0.2514    1.3941    0.3877 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7112    1.8018   -0.2654 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1106    2.3033    0.5662 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4643    2.0633   -0.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5872    3.0765    0.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3565    4.3298    0.9233 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0029    4.5699    1.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8800    3.5566    1.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6949    0.8100   -0.9233 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0485    0.5699   -1.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1715    1.5832   -1.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9408    2.8365   -0.5662 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9395   -0.2841   -1.1018 P   0  3  0  0  0  0  0  0  0  0  0  0
    1.1048    0.9293   -0.2654 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7863    4.7762    0.6479 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4559    4.1451    0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9392    2.3473   -0.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4052    1.9545   -0.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5464    3.8133   -0.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1416    0.5485   -0.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1416   -0.9692   -0.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4559    1.3074   -0.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0791    2.8276   -0.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5968    2.8276   -0.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3202    4.1420   -0.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5811   -0.8285   -0.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7151    0.1803   -0.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8877   -2.3149   -0.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5436   -2.2261   -0.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0241   -2.5603   -0.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5139   -3.3411   -0.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
 30 31  1  0
 30 32  1  0
 13 30  1  6
 33 34  1  0
 33 35  1  0
 13 33  1  1
 36 37  1  0
 36 38  1  0
 14 36  1  1
 39 40  1  0
 39 41  1  0
 26 39  1  6
 42 43  1  0
 42 44  1  0
 26 42  1  1
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  3 11  1  0
  7 12  1  0
 11 12  1  0
  6 13  1  0
 10 14  1  0
 13 15  1  0
 15 14  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 17 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 18  1  0
 22 26  1  0
 14 27  1  0
 27 26  1  0
 19 28  1  0
 25 29  1  0
 28 29  1  0
M  CHG  2  13   1  26   1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  30  31  32
M  SBL   1  1   3
M  SMT   1 \Si\nPr
M  SBV   1   3    1.0769   -1.0769
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  3  33  34  35
M  SBL   2  1   6
M  SMT   2 \Si\nPr
M  SBV   2   6    1.2793    0.7218
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  3  36  37  38
M  SBL   3  1   9
M  SMT   3 \Si\nPr
M  SBV   3   9    0.8276   -1.4335
M  STY  1   4 SUP
M  SLB  1   4   4
M  SAL   4  3  39  40  41
M  SBL   4  1  12
M  SMT   4 \Si\nPr
M  SBV   4  12   -1.6416    0.5444
M  STY  1   5 SUP
M  SLB  1   5   5
M  SAL   5  3  42  43  44
M  SBL   5  1  15
M  SMT   5 \Si\n^Pr
M  SBV   5  15   -0.6041    1.9420
M  STY  1   6 DAT
M  SLB  1   6   6
M  SDT   6 Text
M  SDD   6     3.0879   -4.3457    DA    ALL  1       5
M  SED   6 2 I3
M  END
>  <MOL_ID>
molbank-2022-M1523-s002

>  <DOI>
10.3390/M1523

$$$$

File : molbank-2022-M1523-s002-mod.mol

 44 51  0  0  0  0  0  0  0  0999 V2000
   -4.1812   -1.1728   -0.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1812   -2.6958   -0.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8623   -3.4573   -0.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5433   -2.6958   -0.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5433   -1.1728   -0.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8623   -0.4113   -0.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2243   -3.4573   -0.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0946   -2.6958   -0.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0946   -1.1728   -0.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2243   -0.4113   -0.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1008   -4.7762   -0.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9858   -4.7762   -0.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8623    1.2704   -0.2654 P   0  3  0  0  0  0  0  0  0  0  0  0
   -0.2514    1.3941    0.3877 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7112    1.8018   -0.2654 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1106    2.3033    0.5662 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4643    2.0633   -0.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5872    3.0765    0.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3565    4.3298    0.9233 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0029    4.5699    1.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8800    3.5566    1.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6949    0.8100   -0.9233 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0485    0.5699   -1.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1715    1.5832   -1.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9408    2.8365   -0.5662 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9395   -0.2841   -1.1018 P   0  3  0  0  0  0  0  0  0  0  0  0
    1.1048    0.9293   -0.2654 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7863    4.7762    0.6479 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4559    4.1451    0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9392    2.3473   -0.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4052    1.9545   -0.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5464    3.8133   -0.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1416    0.5485   -0.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1416   -0.9692   -0.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4559    1.3074   -0.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0791    2.8276   -0.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5968    2.8276   -0.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3202    4.1420   -0.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5811   -0.8285   -0.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7151    0.1803   -0.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8877   -2.3149   -0.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5436   -2.2261   -0.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0241   -2.5603   -0.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5139   -3.3411   -0.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
 30 31  1  0
 30 32  1  0
 13 30  1  6
 33 34  1  0
 33 35  1  0
 13 33  1  1
 36 37  1  0
 36 38  1  0
 14 36  1  1
 39 40  1  0
 39 41  1  0
 26 39  1  6
 42 43  1  0
 42 44  1  0
 26 42  1  1
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  3 11  1  0
  7 12  1  0
 11 12  1  0
  6 13  1  0
 10 14  1  0
 13 15  1  0
 15 14  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 17 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 18  1  0
 22 26  1  0
 14 27  1  0
 27 26  1  0
 19 28  1  0
 25 29  1  0
 28 29  1  0
M  CHG  2  13   1  26   1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  30  31  32
M  SBL   1  1   3
M  SMT   1 \Si\nPr
M  SBV   1   3    1.0769   -1.0769
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  3  33  34  35
M  SBL   2  1   6
M  SMT   2 \Si\nPr
M  SBV   2   6    1.2793    0.7218
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  3  36  37  38
M  SBL   3  1   9
M  SMT   3 \Si\nPr
M  SBV   3   9    0.8276   -1.4335
M  STY  1   4 SUP
M  SLB  1   4   4
M  SAL   4  3  39  40  41
M  SBL   4  1  12
M  SMT   4 \Si\nPr
M  SBV   4  12   -1.6416    0.5444
M  STY  1   5 SUP
M  SLB  1   5   5
M  SAL   5  3  42  43  44
M  SBL   5  1  15
M  SMT   5 \Si\n^Pr
M  SBV   5  15   -0.6041    1.9420
M  STY  1   6 DAT
M  SLB  1   6   6
M  SDT   6 Text
M  SDD   6     3.0879   -4.3457    DA    ALL  1       5
M  SED   6 2 I3
M  END
>  <MOL_ID>
molbank-2022-M1523-s002-mod

>  <DOI>
10.3390/M1523

$$$$

File : molbank-2022-M1522-s002.mol

 30 33  0  0  0  0  0  0  0  0999 V2000
    1.0098   -3.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0067   -2.9810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2935   -2.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4173   -2.9887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4103   -3.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3036   -4.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4014   -5.4666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4026   -6.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3122   -6.7069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3104   -5.0539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0258   -5.4630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0266   -6.2898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7419   -6.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4569   -6.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4521   -5.4561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7362   -5.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7292   -4.2208    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4417   -3.8042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1625   -5.0375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4375   -2.9792    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.7208   -2.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1500   -2.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8703   -2.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5823   -2.5602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5781   -1.7340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8560   -1.3255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1470   -1.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2875   -1.3167    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0036   -1.7223    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.2808   -0.4937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0  0  0  0
  7  8  2  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 16 17  1  0  0  0  0
 17  1  1  0  0  0  0
  8  9  1  0  0  0  0
 17 18  1  0  0  0  0
  9 12  2  0  0  0  0
 15 19  1  0  0  0  0
  4  5  1  0  0  0  0
 18 20  1  0  0  0  0
 11 10  2  0  0  0  0
 20 21  1  0  0  0  0
 10  7  1  0  0  0  0
 20 22  1  0  0  0  0
  2  3  1  0  0  0  0
 22 23  2  0  0  0  0
  5  6  2  0  0  0  0
 23 24  1  0  0  0  0
 11 12  1  0  0  0  0
 24 25  2  0  0  0  0
  6  1  1  0  0  0  0
 25 26  1  0  0  0  0
 12 13  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 25 28  1  0  0  0  0
  1  2  2  0  0  0  0
 13 14  2  0  0  0  0
  3  4  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
G   28 25
NO2
M  CHG  2  28   1  29  -1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  28  29  30
M  SBL   1  1  28
M  SMT   1 NO2
M  SBV   1  28   -0.7100   -0.4200
M  END
>  <MOL_ID>
molbank-2022-M1522-s002

>  <DOI>
10.3390/M1522

$$$$

File : molbank-2022-M1522-s002-mod.mol

 30 33  0  0  0  0  0  0  0  0999 V2000
   -6.5976    4.7374    2.6654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6178    4.4498    3.5972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9256    3.6936    4.7127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2107    3.2167    4.8914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1891    3.4996    3.9567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8826    4.2601    2.8438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4179    8.2017    0.3560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3917    9.5485    0.7122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3526   10.0653    1.4240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4051    7.3636    0.7094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3129    7.8621    1.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2889    9.2313    1.8069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1998    9.7305    2.5427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1866    8.8959    2.8978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2109    7.5436    2.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2532    7.0256    1.8276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2633    5.5662    1.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9389    5.1816    0.9460 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1836    6.7346    2.9115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0342    4.0217    0.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3645    4.4974   -1.3666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7190    3.2860    0.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7003    1.9038    0.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4939    1.2290    0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3062    1.9364    0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3250    3.3186    0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5314    3.9934    0.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0144    1.2138    0.0087 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.0320    1.8371    0.0021 O   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0  0  0  0
  7  8  2  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 16 17  1  0  0  0  0
 17  1  1  0  0  0  0
  8  9  1  0  0  0  0
 17 18  1  0  0  0  0
  9 12  2  0  0  0  0
 15 19  1  0  0  0  0
  4  5  1  0  0  0  0
 18 20  1  0  0  0  0
 11 10  2  0  0  0  0
 20 21  1  0  0  0  0
 10  7  1  0  0  0  0
 20 22  1  0  0  0  0
  2  3  1  0  0  0  0
 22 23  2  0  0  0  0
  5  6  2  0  0  0  0
 23 24  1  0  0  0  0
 11 12  1  0  0  0  0
 24 25  2  0  0  0  0
  6  1  1  0  0  0  0
 25 26  1  0  0  0  0
 12 13  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 25 28  1  0  0  0  0
  1  2  2  0  0  0  0
 13 14  2  0  0  0  0
  3  4  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
G   28 25
NO2
M  CHG  2  28   1  29  -1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  28  29  30
M  SBL   1  1  28
M  SMT   1 NO2
M  SBV   1  28   -0.7100   -0.4200
M  END
>  <MOL_ID>
molbank-2022-M1522-s002-mod

>  <DOI>
10.3390/M1522

$$$$

File : molbank-2022-M1521-s002.mol

 17 19  0  0  0  0  0  0  0  0999 V2000
   -2.8579    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 13 15  2  0
 12 16  1  0
 16 17  1  0
M  END
>  <MOL_ID>
molbank-2022-M1521-s002

>  <DOI>
10.3390/M1521

$$$$

File : molbank-2022-M1521-s002-mod.mol

 17 19  0  0  0  0  0  0  0  0999 V2000
    0.0896   -2.7773   -0.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1330   -2.1098   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1889   -0.7494    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463   -0.6837   -0.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2640   -2.0884   -0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0170    1.4000    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1576    2.1006    0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3877    1.4262   -0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4372    0.0607   -0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0984    3.4612   -0.0117 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2728    4.1706    0.3989 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4671    3.4653   -0.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5615    2.1218    0.0112 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3655    4.1141   -0.9275 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2089    5.6153   -0.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1522    6.3049    0.5701 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 13 15  2  0
 12 16  1  0
 16 17  1  0
M  END
>  <MOL_ID>
molbank-2022-M1521-s002-mod

>  <DOI>
10.3390/M1521

$$$$

File : molbank-2022-M1520-s003.mol

 25 28  0  0  0  0  0  0  0  0999 V2000
   16.9157   -6.3022    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.4251   -6.3022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7311   -6.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8887   -5.6228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3988   -5.6228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6538   -5.1810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5564   -6.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9171   -6.4685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7856   -6.9592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1448   -7.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6355   -7.1869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7670   -6.6962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4078   -6.3370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1438   -6.4077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1438   -6.9177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7038   -7.1717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7038   -7.6797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1438   -7.9337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5837   -7.6797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5837   -7.1717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1438   -8.4417    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   17.5571   -6.7949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1293   -7.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7329   -6.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9981   -5.8528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  7 25  1  0
  7 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 18 21  1  0
 14  3  1  0
  2 22  2  0
 22 23  1  0
 23 24  2  0
 24  1  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  1  25
M  SBL   1  1  14
M  SMT   1 ^Me
M  END
>  <MOL_ID>
molbank-2022-M1520-s003

>  <DOI>
10.3390/M1520

$$$$

File : molbank-2022-M1520-s003-mod.mol

 25 28  0  0  0  0  0  0  0  0999 V2000
    0.6551   -3.1908    0.1877 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7191   -1.7927    0.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2992   -0.3980    0.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0415    0.5754   -0.5239 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3691    1.7925   -0.4922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7463    2.8497   -0.9626 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0725    1.5351    0.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0023    2.3775    1.4931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0473    3.7555    1.3948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1116    4.5282    2.5392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1267    3.9229    3.7819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0785    2.5449    3.8802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0181    1.7721    2.7357 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1164    0.1072    0.5936 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8662   -0.6055    1.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5202   -1.3724    2.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4932   -2.0751    3.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8119   -2.0155    2.6596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1595   -1.2524    1.5586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1914   -0.5437    0.8747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0326   -2.8993    3.5213 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0018   -2.2174    0.4733 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1121   -3.5843    0.5696 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9630   -4.2575    0.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1240    1.8255   -0.6628 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  7 25  1  0
  7 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 18 21  1  0
 14  3  1  0
  2 22  2  0
 22 23  1  0
 23 24  2  0
 24  1  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  1  25
M  SBL   1  1  14
M  SMT   1 ^Me
M  END
>  <MOL_ID>
molbank-2022-M1520-s003-mod

>  <DOI>
10.3390/M1520

$$$$

File : molbank-2022-M1520-s002.mol

 17 17  0  0  0  0  0  0  0  0999 V2000
   24.5933   -7.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3023   -7.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6568   -8.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9872   -7.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6720   -7.1607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3569   -6.9772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8582   -7.4785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.5404   -6.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1188   -6.8428    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.5048   -6.4883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5048   -5.7793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8908   -5.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2767   -5.7793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2767   -6.4883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8908   -6.8428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6627   -5.4248    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   25.6813   -6.4112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  2  4  1  0
  4  5  3  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  9  2  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 13 16  1  0
  9 17  1  0
A    1
R2
A    3
R1
A    8
R3
M  END
>  <MOL_ID>
molbank-2022-M1520-s002

>  <DOI>
10.3390/M1520

$$$$

File : molbank-2022-M1520-s002-mod.mol

 17 17  0  0  0  0  0  0  0  0999 V2000
    1.4847    1.9027   -0.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0424    1.4562    0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8890    2.1749   -0.9350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3444    1.7895    1.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6530    2.0554    2.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0293    2.3796    3.8680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3656    1.5000    4.6330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0075    3.8135    4.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0619    0.0087   -0.1572 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3731   -0.5639   -1.3553 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4348   -1.9455   -1.4841 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8652   -2.5087   -2.6695 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2347   -1.6980   -3.7282 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1743   -0.3212   -3.6027 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7392    0.2474   -2.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7747   -2.4093   -5.2169 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4329   -0.5522    0.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  2  4  1  0
  4  5  3  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  9  2  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 13 16  1  0
  9 17  1  0
A    1
R2
A    3
R1
A    8
R3
M  END
>  <MOL_ID>
molbank-2022-M1520-s002-mod

>  <DOI>
10.3390/M1520

$$$$

File : molbank-2022-M1519-s002.mol

 70 72  0  0  0  0  0  0  0  0999 V2000
    2.2166   -2.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2166   -3.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7381   -3.7279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2597   -3.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2597   -2.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7381   -2.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7381   -1.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7812   -2.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3027   -2.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8242   -2.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8242   -1.9214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3457   -2.8246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7675   -3.3009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2890   -2.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8105   -3.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3320   -2.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8535   -3.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3750   -2.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3750   -2.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8535   -2.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3320   -2.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0620   -2.0187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5210   -1.7537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9799   -2.0187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4388   -1.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8978   -2.0187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3567   -1.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3567   -1.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8978   -0.9588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4388   -1.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9799   -0.9588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9799   -2.5486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6031   -1.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6031   -1.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0620   -0.9588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1442   -0.9588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6852   -1.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6852   -1.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1442   -2.0187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0620   -2.5486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0862   -2.7188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0862   -3.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6078   -3.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1293   -3.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1293   -2.7188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6078   -2.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6078   -1.8155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6508   -2.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1723   -2.7188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6938   -2.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6938   -1.8155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2153   -2.7188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7368   -2.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2584   -2.7188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7799   -2.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7799   -1.8155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3014   -1.5144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8229   -1.8155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8229   -2.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3014   -2.7188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8966   -2.0965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8966   -2.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8978   -2.5486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8978   -2.5486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8978   -2.5486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1442   -2.5486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1442   -2.5486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1442   -2.5486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3444   -1.5144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3444   -1.5144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  6  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 12 10  1  0
 14 13  1  0
 15 14  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 61 19  1  0
 23 22  1  0
 24 23  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
 30 31  1  0
 63 26  1  0
 24 32  2  0
 33 22  1  0
 34 33  2  0
 35 34  1  0
 34 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 33  1  0
 39 66  1  0
 40 22  2  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 46 41  1  0
 47 46  1  0
 45 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  2  0
 52 50  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 57 56  1  0
 58 57  2  0
 59 58  1  0
 60 59  2  0
 55 60  1  0
 69 58  1  0
 61 62  1  0
 63 64  2  0
 63 65  1  0
 66 67  2  0
 66 68  1  0
 69 70  1  0
M  CHG  4  63   1  65  -1  66   1  68  -1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  61  62
M  SBL   1  1  22
M  SMT   1 ^OMe
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  3  63  64  65
M  SBL   2  1  33
M  SMT   2 ^NO2
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  3  66  67  68
M  SBL   3  1  43
M  SMT   3 ^NO2
M  STY  1   4 SUP
M  SLB  1   4   4
M  SAL   4  2  69  70
M  SBL   4  1  66
M  SMT   4 ^OMe
M  END
>  <MOL_ID>
molbank-2022-M1519-s002

>  <DOI>
10.3390/M1519

$$$$

File : molbank-2022-M1519-s002-mod.mol

 70 72  0  0  0  0  0  0  0  0999 V2000
   -2.0797    1.7894    1.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7300    2.2307    2.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0190    2.4681    3.5310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6565    2.2604    3.5651 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0073    1.8089    2.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7181    1.5718    1.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0127    1.0858    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4616    1.5851    2.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1580    1.8149    3.5798 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6031    1.5925    3.6074 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1771    1.2003    2.6095 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2995    1.8224    4.7398 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6978    7.4681   11.1715 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6784    8.8969   11.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6577    9.4146    9.7398 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6373   10.9215    9.7480 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8259   11.6279    9.7405 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8098   13.0092    9.7476 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5998   13.6876    9.7628 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4086   12.9765    9.7708 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4300   11.5953    9.7574 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2501   24.5951   18.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0903   23.9080   18.3990 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4985   23.5710   17.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2277   22.8187   17.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0090   23.5005   17.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8259   22.7914   17.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8446   21.4079   17.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0485   20.7259   17.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2392   21.4222   17.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5494   20.6778   17.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0108   23.8864   16.1794 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9356   24.9866   19.5926 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6462   26.2117   20.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6333   27.1394   19.5773 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2900   26.5708   21.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2206   25.7204   21.9336 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5123   24.5051   21.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8721   24.1309   20.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7303   24.8917   17.2692 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.6482   34.2837   28.1538 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9979   34.7250   29.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7090   34.9625   30.4566 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0715   34.7547   30.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7352   34.3033   29.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0099   34.0662   28.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7153   33.5802   26.9336 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1896   34.0794   29.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8860   34.3093   30.5054 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.3311   34.0869   30.5330 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9051   33.6947   29.5350 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.0274   34.3167   31.6653 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.4357   34.0784   31.6205 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.0497   34.3918   32.9865 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.5348   34.1404   32.9392 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.3960   35.1593   32.5761 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.7579   34.9316   32.5325 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.2611   33.6792   32.8530 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.3949   32.6584   33.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.0343   32.8929   33.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5813   15.0465    9.7694 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2995   15.6778    9.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9870   24.9805   17.2658 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9233   25.5737   17.2788 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0326   25.6051   17.2592 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1809   22.8278   19.5461 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.9979   22.0826   20.0567 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6179   22.5007   18.5168 O   0  0  0  0  0  0  0  0  0  0  0  0
   44.6005   33.4528   32.8113 O   0  0  0  0  0  0  0  0  0  0  0  0
   45.0474   32.1394   33.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  6  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 12 10  1  0
 14 13  1  0
 15 14  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 61 19  1  0
 23 22  1  0
 24 23  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
 30 31  1  0
 63 26  1  0
 24 32  2  0
 33 22  1  0
 34 33  2  0
 35 34  1  0
 34 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 33  1  0
 39 66  1  0
 40 22  2  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 46 41  1  0
 47 46  1  0
 45 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  2  0
 52 50  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 57 56  1  0
 58 57  2  0
 59 58  1  0
 60 59  2  0
 55 60  1  0
 69 58  1  0
 61 62  1  0
 63 64  2  0
 63 65  1  0
 66 67  2  0
 66 68  1  0
 69 70  1  0
M  CHG  4  63   1  65  -1  66   1  68  -1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  61  62
M  SBL   1  1  22
M  SMT   1 ^OMe
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  3  63  64  65
M  SBL   2  1  33
M  SMT   2 ^NO2
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  3  66  67  68
M  SBL   3  1  43
M  SMT   3 ^NO2
M  STY  1   4 SUP
M  SLB  1   4   4
M  SAL   4  2  69  70
M  SBL   4  1  66
M  SMT   4 ^OMe
M  END
>  <MOL_ID>
molbank-2022-M1519-s002-mod

>  <DOI>
10.3390/M1519

$$$$

File : molbank-2022-M1518-s002.mol

 55 54  0  0  0  0  0  0  0  0999 V2000
    3.0228   -9.2995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0228   -9.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4627  -10.0615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9026   -9.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9026   -9.2995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4627   -9.0455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -9.0455    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9148   -9.3524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3715   -9.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8112   -9.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2514   -9.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2519   -8.5931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8122   -8.3387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3720   -8.5922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8107   -9.8627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6397   -8.4574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2354   -9.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2354   -9.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6754  -10.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1153   -9.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1153   -9.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6754   -9.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5553   -9.0790    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.1275   -9.3859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5842   -9.1338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0239   -9.3882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4640   -9.1346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4645   -8.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0248   -8.3722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5846   -8.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0234   -9.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8649   -8.6186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2448   -8.6090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0021   -7.9474    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    9.3845   -8.4092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8126   -7.8307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2504  -10.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3705  -10.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5828  -10.0615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0253   -7.8642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4631  -10.1506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5832  -10.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7955  -10.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4238   -9.4443    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
    4.2252   -9.4037    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4941   -7.9474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4941   -7.9474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4941   -7.9474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4941   -7.9474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4941   -7.9474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4941   -7.9474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9611   -7.3391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9611   -7.3391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9611   -7.3391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9611   -7.3391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  6
  7  8  1  1
  8  9  1  6
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 13 36  1  6
 10 15  1  1
 15 37  1  0
 15 38  1  0
  7 16  2  0
  2 39  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 21 23  1  6
 23 24  1  1
 24 25  1  6
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 25  1  0
 29 40  1  6
 26 31  1  1
 31 41  1  0
 31 42  1  0
 23 32  2  0
 23 33  2  0
 18 43  1  0
 46 34  1  0
 34 35  1  0
 50 51  2  0
 49 50  1  0
 48 49  2  0
 47 48  1  0
 46 47  2  0
 46 51  1  0
 53 55  1  0
 53 54  2  0
 52 53  1  0
M  CHG  1  34   1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  1  36
M  SBL   1  1  16
M  SMT   1 ^Me
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  1  37
M  SBL   2  1  18
M  SMT   2 ^Me
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  1  38
M  SBL   3  1  19
M  SMT   3 ^Me
M  STY  1   4 SUP
M  SLB  1   4   4
M  SAL   4  1  39
M  SBL   4  1  21
M  SMT   4 ^Me
M  STY  1   5 SUP
M  SLB  1   5   5
M  SAL   5  1  40
M  SBL   5  1  37
M  SMT   5 ^Me
M  STY  1   6 SUP
M  SLB  1   6   6
M  SAL   6  1  41
M  SBL   6  1  39
M  SMT   6 ^Me
M  STY  1   7 SUP
M  SLB  1   7   7
M  SAL   7  1  42
M  SBL   7  1  40
M  SMT   7 ^Me
M  STY  1   8 SUP
M  SLB  1   8   8
M  SAL   8  1  43
M  SBL   8  1  43
M  SMT   8 ^Me
M  STY  1   9 SUP
M  SLB  1   9   9
M  SAL   9  1  44
M  SMT   9 ^(R)
M  STY  1  10 SUP
M  SLB  1  10  10
M  SAL  10  1  45
M  SMT  10 ^(S)
M  STY  1  11 SUP
M  SLB  1  11  11
M  SAL  11  6  46  47  48  49  50  51
M  SBL  11  1  44
M  SMT  11 ^Ph
M  STY  1  12 SUP
M  SLB  1  12  12
M  SAL  12  4  52  53  54  55
M  SMT  12 ^AcO
M  END
>  <MOL_ID>
molbank-2022-M1518-s002

>  <DOI>
10.3390/M1518

$$$$

File : molbank-2022-M1518-s002-mod.mol

 55 54  0  0  0  0  0  0  0  0999 V2000
    1.1845    7.4334   -1.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7636    8.1139   -0.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5760    7.4414    0.6201 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8085    6.0883    0.4596 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2291    5.4077   -0.5949 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4122    6.0789   -1.4853 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5261    3.6830   -0.7998 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4033    3.0442    0.0050 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4227    1.6154   -0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0127    1.0858    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7288    1.5792    1.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0111    1.0724    2.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4465    1.6020    2.4955 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1627    1.1086    1.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7527    1.5927   -1.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6701    3.4569    0.0122 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9383   21.2995   16.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4776   20.3887   17.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7580   19.0435   16.9335 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4991   18.6091   15.8505 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9590   19.5197   14.9177 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6730   20.8641   15.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9036   18.9660   13.5373 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.9691   18.6391   12.3814 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6379   18.1782   11.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8979   18.6851    9.9661 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4626   18.1555    9.9770 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4833   16.6256    9.9686 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2233   16.1188   11.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6587   16.6484   11.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8772   20.2149    9.9745 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8074   19.9885   13.1411 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6715   17.7429   13.9179 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4136   26.6388   25.1940 I   0  0  0  0  0  0  0  0  0  0  0  0
   17.8074   26.2995   23.2653 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1865    1.0951    3.7350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0366    1.0992   -2.4903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1881    1.0631   -1.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5096    9.5890   -0.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2441   14.5890   11.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3126   20.7445    9.9637 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1372   20.7217    8.7350 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6701   20.8623   18.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6205   34.8088   30.1940 R   0  0  0  0  0  0  0  0  0  0  0  0
   32.6205   39.8088   35.1940 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.2262   27.7188   25.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2075   29.1016   25.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3951   29.8088   25.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6015   29.1340   25.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6205   27.7517   25.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4333   27.0440   25.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.9229   46.9211   41.6547 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.0614   45.6044   41.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.6205   44.8088   42.2292 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.7668   45.1184   40.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 13 36  1  0
 10 15  1  0
 15 37  1  0
 15 38  1  0
  7 16  2  0
  2 39  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 25  1  0
 29 40  1  0
 26 31  1  0
 31 41  1  0
 31 42  1  0
 23 32  2  0
 23 33  2  0
 18 43  1  0
 46 34  1  0
 34 35  1  0
 50 51  2  0
 49 50  1  0
 48 49  2  0
 47 48  1  0
 46 47  2  0
 46 51  1  0
 53 55  1  0
 53 54  2  0
 52 53  1  0
M  CHG  1  34   1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  1  36
M  SBL   1  1  16
M  SMT   1 ^Me
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  1  37
M  SBL   2  1  18
M  SMT   2 ^Me
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  1  38
M  SBL   3  1  19
M  SMT   3 ^Me
M  STY  1   4 SUP
M  SLB  1   4   4
M  SAL   4  1  39
M  SBL   4  1  21
M  SMT   4 ^Me
M  STY  1   5 SUP
M  SLB  1   5   5
M  SAL   5  1  40
M  SBL   5  1  37
M  SMT   5 ^Me
M  STY  1   6 SUP
M  SLB  1   6   6
M  SAL   6  1  41
M  SBL   6  1  39
M  SMT   6 ^Me
M  STY  1   7 SUP
M  SLB  1   7   7
M  SAL   7  1  42
M  SBL   7  1  40
M  SMT   7 ^Me
M  STY  1   8 SUP
M  SLB  1   8   8
M  SAL   8  1  43
M  SBL   8  1  43
M  SMT   8 ^Me
M  STY  1   9 SUP
M  SLB  1   9   9
M  SAL   9  1  44
M  SMT   9 ^(R)
M  STY  1  10 SUP
M  SLB  1  10  10
M  SAL  10  1  45
M  SMT  10 ^(S)
M  STY  1  11 SUP
M  SLB  1  11  11
M  SAL  11  6  46  47  48  49  50  51
M  SBL  11  1  44
M  SMT  11 ^Ph
M  STY  1  12 SUP
M  SLB  1  12  12
M  SAL  12  4  52  53  54  55
M  SMT  12 ^AcO
M  END
>  <MOL_ID>
molbank-2022-M1518-s002-mod

>  <DOI>
10.3390/M1518

$$$$

File : molbank-2022-M1516-s002.mol

 34 38  0  0  0  0  0  0  0  0999 V2000
   -2.5042   -0.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7904   -0.8172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0754   -0.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0731    0.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7863    0.8328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5019    0.4220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575    0.8293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3552    1.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0691    2.0685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7841    1.6583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3558    0.4151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0714    0.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0736    1.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3598    2.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3615   -0.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7892    2.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2198   -0.8138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3621    2.8901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5025    1.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2181    2.0582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2198    2.8832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5065    3.2974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7909    2.8867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3638   -1.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3495   -2.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0650   -1.6491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0673   -0.8241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3535   -0.4099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0794   -2.0565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0814   -2.8786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3478   -2.8849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0589   -3.2974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7789   -2.0633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4918   -1.6538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 29 30  1  0
 24 29  1  0
 31 32  1  0
 25 31  1  0
 33 34  1  0
 26 33  1  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  5  2  0
  7 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14  8  1  0
  3 15  1  0
 13 16  1  0
  1 17  2  0
 14 18  2  0
 16 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 16  1  0
 15 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 15  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  29  30
M  SBL   1  1   2
M  SMT   1 OMe
M  SBV   1   2    0.7156    0.4108
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  31  32
M  SBL   2  1   4
M  SMT   2 OMe
M  SBV   2   4    0.0017    0.8250
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  2  33  34
M  SBL   3  1   6
M  SMT   3 OMe
M  SBV   3   6   -0.7139    0.4142
M  END
>  <MOL_ID>
molbank-2022-M1516-s002

>  <DOI>
10.3390/M1516

$$$$

File : molbank-2022-M1516-s002-mod.mol

 34 38  0  0  0  0  0  0  0  0999 V2000
   -3.3854   -0.6232    1.5422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9052   -0.3043    1.6102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3119   -0.5831    0.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2289   -0.0400   -0.8412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5579    0.2398   -0.5925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1147    0.0535    0.6347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7036    0.1761   -2.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5386    0.6801   -3.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8805    0.9501   -2.8628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3793    0.7305   -1.6121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4110   -0.1022   -2.3688 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1955    0.3626   -3.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4785    0.8652   -4.5281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9518    0.9131   -4.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0355    0.0826    0.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2455    1.3519   -5.7275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8881   -1.4473    2.2690 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6402    1.1316   -5.4409 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9778    0.4622   -6.5114 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6496    0.9207   -7.6264 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970    2.2605   -7.9665 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8717    3.1480   -7.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1913    2.6997   -6.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1669   -0.6809   -0.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4093   -0.0659   -0.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5118    1.3125   -0.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3752    2.0691    0.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1417    1.4538    0.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0614   -2.0297   -0.2669 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9599   -2.5397   -1.5979 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5222   -0.8118   -0.4703 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2311   -1.3032    0.6690 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7251    1.9189   -0.1876 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7554    3.3389   -0.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
 29 30  1  0
 24 29  1  0
 31 32  1  0
 25 31  1  0
 33 34  1  0
 26 33  1  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  5  2  0
  7 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14  8  1  0
  3 15  1  0
 13 16  1  0
  1 17  2  0
 14 18  2  0
 16 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 16  1  0
 15 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 15  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  29  30
M  SBL   1  1   2
M  SMT   1 OMe
M  SBV   1   2    0.7156    0.4108
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  31  32
M  SBL   2  1   4
M  SMT   2 OMe
M  SBV   2   4    0.0017    0.8250
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  2  33  34
M  SBL   3  1   6
M  SMT   3 OMe
M  SBV   3   6   -0.7139    0.4142
M  END
>  <MOL_ID>
molbank-2022-M1516-s002-mod

>  <DOI>
10.3390/M1516

$$$$

File : molbank-2022-M1515-s003.mol

 18 19  0  0  0  0  0  0  0  0999 V2000
   -2.0706    0.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0706   -0.3276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3561   -0.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6416   -0.3276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6416    0.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3561    0.9099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0704   -0.7386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1566   -1.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9636   -1.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3761   -1.0162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8240   -0.4031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1937   -0.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5281   -0.1792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7826    0.9085    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.7826    1.7306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4946    0.4974    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.6769   -1.5954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4946   -1.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  7  1  0
 10 12  1  0
 12 13  2  0
  1 14  1  0
 14 15  2  0
 14 16  1  0
 12 17  1  0
 17 18  1  0
M  CHG  2  14   1  16  -1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  14  15  16
M  SBL   1  1  15
M  SMT   1 ^NO2
M  SBV   1  15    0.7120   -0.4111
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  17  18
M  SBL   2  1  18
M  SMT   2 OCH3
M  SBV   2  18   -0.4832    0.6651
M  END
>  <MOL_ID>
molbank-2022-M1515-s003

>  <DOI>
10.3390/M1515

$$$$

File : molbank-2022-M1515-s003-mod.mol

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.3808    5.8998    0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0402    5.5573    0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6642    4.2301    0.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6400    3.2313    0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9912    3.5842   -0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3530    4.9153   -0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2450    1.8082   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1013    0.7444   -0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184   -0.4138   -0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0162    1.3458    0.0094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1705   -0.8795    0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0276   -2.0875    0.0015 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7768    7.3261    0.0135 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.9234    8.1951    0.0260 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9560    7.6308    0.0038 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.4101   -0.3467    0.0236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5088   -1.2604    0.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  7  1  0
 10 12  1  0
 12 13  2  0
  1 14  1  0
 14 15  2  0
 14 16  1  0
 12 17  1  0
 17 18  1  0
M  CHG  2  14   1  16  -1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  14  15  16
M  SBL   1  1  15
M  SMT   1 ^NO2
M  SBV   1  15    0.7120   -0.4111
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  17  18
M  SBL   2  1  18
M  SMT   2 OCH3
M  SBV   2  18   -0.4832    0.6651
M  END
>  <MOL_ID>
molbank-2022-M1515-s003-mod

>  <DOI>
10.3390/M1515

$$$$

File : molbank-2022-M1515-s002.mol

 17 18  0  0  0  0  0  0  0  0999 V2000
   -1.6618    0.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6618   -0.3276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9473   -0.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2328   -0.3276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2328    0.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9473    0.9099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4792   -0.7386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5654   -1.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3724   -1.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7849   -1.0162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2328   -0.4031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6025   -0.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0857   -1.5954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9369   -0.1792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3738    0.9085    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.3738    1.7306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0857    0.4974    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  7  1  0
 10 12  1  0
 12 13  1  0
 12 14  2  0
  1 15  1  0
 15 16  2  0
 15 17  1  0
M  CHG  2  15   1  17  -1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  15  16  17
M  SBL   1  1  16
M  SMT   1 ^NO2
M  SBV   1  16    0.7120   -0.4111
M  END
>  <MOL_ID>
molbank-2022-M1515-s002

>  <DOI>
10.3390/M1515

$$$$

File : molbank-2022-M1515-s002-mod.mol

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.3808    5.8998    0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0402    5.5573    0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6642    4.2301    0.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6400    3.2313    0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9912    3.5842   -0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3530    4.9153   -0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2450    1.8082   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1013    0.7444   -0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184   -0.4138   -0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0162    1.3458    0.0094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1705   -0.8795    0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4101   -0.3467    0.0227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0276   -2.0875    0.0011 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7768    7.3261    0.0142 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.9234    8.1951    0.0266 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9560    7.6308    0.0046 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  7  1  0
 10 12  1  0
 12 13  1  0
 12 14  2  0
  1 15  1  0
 15 16  2  0
 15 17  1  0
M  CHG  2  15   1  17  -1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  15  16  17
M  SBL   1  1  16
M  SMT   1 ^NO2
M  SBV   1  16    0.7120   -0.4111
M  END
>  <MOL_ID>
molbank-2022-M1515-s002-mod

>  <DOI>
10.3390/M1515

$$$$

File : molbank-2022-M1514-s002.mol

 22 24  0  0  0  0  0  0  0  0999 V2000
   22.9625   -5.6108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9625   -6.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6057   -6.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2490   -6.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2490   -5.6108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6057   -5.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8923   -5.2394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5355   -5.6108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.6132   -6.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3397   -6.5040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7111   -5.8607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2141   -5.3087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3685   -4.5822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.4539   -5.8607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8253   -6.5040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4539   -7.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7111   -7.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0612   -6.8466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6057   -4.4967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6057   -4.4967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6057   -7.4678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6057   -7.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6 19  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12  8  1  0
 12 13  2  0
 14 11  1  0
 15 14  2  0
 16 15  1  0
 17 16  2  0
 10 17  1  0
  9 18  2  0
  3 21  1  0
 19 20  1  0
 21 22  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  19  20
M  SBL   1  1   7
M  SMT   1 ^OMe
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  21  22
M  SBL   2  1  22
M  SMT   2 ^OMe
M  END
>  <MOL_ID>
molbank-2022-M1514-s002

>  <DOI>
10.3390/M1514

$$$$

File : molbank-2022-M1514-s002-mod.mol

 22 24  0  0  0  0  0  0  0  0999 V2000
   -6.2454    1.2324   -3.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5423    2.4311   -3.6971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2649    3.6321   -3.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6934    3.6327   -1.7977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3898    2.4318   -1.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6697    1.2279   -1.8159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8250    2.4297    0.0604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4091    2.4414    0.0465 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6572    3.5568    0.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2312    3.1640    0.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2197    1.7549    0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6389    1.3385    0.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0417    0.1924    0.0318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0126    1.0758    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1770    1.7883    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1656    3.1701    0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0355    3.8629    0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0787    4.6962    0.0551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3783    0.0475   -1.2047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6926   -1.1486   -1.9206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5583    4.8096   -3.6745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1508    4.7347   -4.9727 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6 19  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12  8  1  0
 12 13  2  0
 14 11  1  0
 15 14  2  0
 16 15  1  0
 17 16  2  0
 10 17  1  0
  9 18  2  0
  3 21  1  0
 19 20  1  0
 21 22  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  19  20
M  SBL   1  1   7
M  SMT   1 ^OMe
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  21  22
M  SBL   2  1  22
M  SMT   2 ^OMe
M  END
>  <MOL_ID>
molbank-2022-M1514-s002-mod

>  <DOI>
10.3390/M1514

$$$$

File : molbank-2022-M1513-s002.mol

 22 24  0  0  0  0  0  0  0  0999 V2000
   -1.1609   -0.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1609   -0.6703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6967   -0.9384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2322   -0.6703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2322   -0.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6967    0.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2322   -0.9384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6967   -0.6703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6967   -0.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2322    0.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1609   -0.9384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1609    0.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6254   -0.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0899    0.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0899    0.6703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6254    0.9384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1609    0.6703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5543   -0.1341    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6254   -0.9384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0899   -0.6703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5543   -0.9384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0899   -0.1341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  2  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 14 18  1  0
  2 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
M  END
>  <MOL_ID>
molbank-2022-M1513-s002

>  <DOI>
10.3390/M1513

$$$$

File : molbank-2022-M1513-s002-mod.mol

 22 24  0  0  0  0  0  0  0  0999 V2000
    2.3585    1.2254   -0.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1862    1.9700    0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2385    3.3497    0.1294 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4656    3.9941    0.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6487    3.2366    0.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5746    1.8437   -0.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5284    5.3458    0.2085 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6444    5.8609    0.7719 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9322    5.2146    0.4711 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9092    3.8859    0.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5858    6.8300    1.5062 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2055    5.9692    0.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1671    5.6343    1.4916 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3540    6.3383    1.5471 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5846    7.3810    0.6666 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6314    7.7206   -0.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4442    7.0210   -0.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6631    5.8816    2.8330 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0161    1.3387    0.0094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7303    1.3911   -1.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0215    0.6226   -1.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3375    2.0545   -2.0571 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  2  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 14 18  1  0
  2 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
M  END
>  <MOL_ID>
molbank-2022-M1513-s002-mod

>  <DOI>
10.3390/M1513

$$$$

File : molbank-2022-M1512-s002.mol

 29 34  0  0  1  0  0  0  0  0999 V2000
   -2.8875   -2.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -2.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -1.1204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -1.1204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3000   -1.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -1.8348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -0.4059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -0.4059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.4059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.4059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -1.1204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -2.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -2.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -1.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -1.1204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.8348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4702    0.4059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3548    0.4059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7673    1.1204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3548    1.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4702    1.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8827    1.1204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8827    2.5493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7673    2.5493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7077    2.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5923    2.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0502   -1.1341    0.0000 Ni  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  3  7  1  0
  4  8  1  0
  8  9  2  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 13 18  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 19  9  1  0
 20 10  1  0
 23 25  1  0
 22 26  1  0
 25 27  1  0
 26 28  1  0
  7 29  1  0
 18 29  1  0
  9 29  1  6
 10 29  1  6
M  END
>  <MOL_ID>
molbank-2022-M1512-s002

>  <DOI>
10.3390/M1512

$$$$

File : molbank-2022-M1512-s002-mod.mol

 29 34  0  0  1  0  0  0  0  0999 V2000
    4.1862   -1.4845   -5.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5324   -0.3396   -4.8079 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2359   -0.2073   -3.4625 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6470   -1.2637   -2.7342 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2353   -2.4033   -3.5174 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5149   -2.5020   -4.8362 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5245    1.0494   -2.9315 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3645   -1.4484   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5868   -0.8115   -0.3755 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5574    2.2456    0.1135 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0367    3.2492   -0.3927 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4450    3.4022   -0.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5713    2.5778   -0.1912 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8284    3.1119    0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0593    4.4585   -0.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0166    5.2474   -0.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7679    4.7475   -0.8348 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5610    1.1555   -0.2580 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4119    0.0272   -0.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3993    1.4309   -0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1591    2.1027    0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0168    1.3847    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2002   -0.6846   -0.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1674   -0.6965    0.0503 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2072    2.0421    0.0188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0778   -2.1227    0.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1596    3.4703    0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7818    0.8162   -0.9787 Ni  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  3  7  1  0
  4  8  1  0
  8  9  2  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 13 18  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 19  9  1  0
 20 10  1  0
 23 25  1  0
 22 26  1  0
 25 27  1  0
 26 28  1  0
  7 29  1  0
 18 29  1  0
  9 29  1  0
 10 29  1  0
M  END
>  <MOL_ID>
molbank-2022-M1512-s002-mod

>  <DOI>
10.3390/M1512

$$$$

File : molbank-2022-M1511-s002.mol

 61 69  0  0  0  0  0  0  0  0999 V2000
   27.2403   -8.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7958   -8.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2626   -8.4175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.0490   -8.7981    0.0000 Zr  0  0  0  0  0  0  0  0  0  0  0  0
   27.8677   -9.2801    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   27.8329   -8.3752    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.2059   -7.9065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9903   -7.4372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4866   -7.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2922   -6.9016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6014   -6.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1050   -6.5648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2995   -7.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0490   -7.8035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.2761   -8.8152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.2529   -9.2589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.6000   -9.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2362   -9.4915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7472   -9.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6220   -8.8615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9857   -8.5069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4747   -8.6446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7586   -8.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0490   -9.7716    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   26.0208   -7.8124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   28.4354   -6.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4354   -6.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4354   -6.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4354   -6.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4354   -6.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4354   -6.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4354   -6.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4354   -6.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4354   -6.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7885   -6.8353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7885   -6.8353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7885   -6.8353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7885   -6.8353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7885   -6.8353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7885   -6.8353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7885   -6.8353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7885   -6.8353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7885   -6.8353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1330   -8.7238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1330   -8.7238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1330   -8.7238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1330   -8.7238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1330   -8.7238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1330   -8.7238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1330   -8.7238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1330   -8.7238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1330   -8.7238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3615   -9.9838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3615   -9.9838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3615   -9.9838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3615   -9.9838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3615   -9.9838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3615   -9.9838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3615   -9.9838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3615   -9.9838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3615   -9.9838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  4  3  1  6
  4  5  1  1
  4  6  1  6
  6  1  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 12 26  1  0
 10 35  1  0
  9 14  1  0
  4 14  1  0
  6 15  1  0
  4 16  1  1
 17 16  1  0
 18 17  2  0
 19 18  1  0
 20 19  2  0
 21 20  1  0
 22 21  2  0
 23 22  1  0
  3 23  1  0
 17 22  1  0
 20 44  1  0
 18 53  1  0
  4 24  1  0
  3 25  1  0
 33 34  2  0
 32 33  1  0
 31 32  2  0
 30 31  1  0
 29 30  2  0
 29 34  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 42 43  2  0
 41 42  1  0
 40 41  2  0
 39 40  1  0
 38 39  2  0
 38 43  1  0
 35 36  1  0
 35 37  1  0
 35 38  1  0
 51 52  2  0
 50 51  1  0
 49 50  2  0
 48 49  1  0
 47 48  2  0
 47 52  1  0
 44 45  1  0
 44 46  1  0
 44 47  1  0
 60 61  2  0
 59 60  1  0
 58 59  2  0
 57 58  1  0
 56 57  2  0
 56 61  1  0
 53 54  1  0
 53 55  1  0
 53 56  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  9  26  27  28  29  30  31  32  33  34
M  SBL   1  1  15
M  SMT   1 ^CMe2Ph
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  9  35  36  37  38  39  40  41  42  43
M  SBL   2  1  16
M  SMT   2 ^CMe2Ph
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  9  44  45  46  47  48  49  50  51  52
M  SBL   3  1  30
M  SMT   3 ^CMe2Ph
M  STY  1   4 SUP
M  SLB  1   4   4
M  SAL   4  9  53  54  55  56  57  58  59  60  61
M  SBL   4  1  31
M  SMT   4 ^CMe2Ph
M  END
>  <MOL_ID>
molbank-2022-M1511-s002

>  <DOI>
10.3390/M1511

$$$$

File : molbank-2022-M1511-s002-mod.mol

 61 69  0  0  0  0  0  0  0  0999 V2000
   27.2403   -8.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7958   -8.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2626   -8.4175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.0490   -8.7981    0.0000 Zr  0  0  0  0  0  0  0  0  0  0  0  0
   27.8677   -9.2801    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   27.8329   -8.3752    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.2059   -7.9065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9903   -7.4372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4866   -7.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2922   -6.9016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6014   -6.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1050   -6.5648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2995   -7.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0490   -7.8035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.2761   -8.8152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.2529   -9.2589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.6000   -9.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2362   -9.4915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7472   -9.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6220   -8.8615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9857   -8.5069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4747   -8.6446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7586   -8.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0490   -9.7716    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   26.0208   -7.8124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   28.4354   -6.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4354   -6.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4354   -6.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4354   -6.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4354   -6.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4354   -6.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4354   -6.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4354   -6.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4354   -6.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7885   -6.8353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7885   -6.8353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7885   -6.8353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7885   -6.8353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7885   -6.8353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7885   -6.8353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7885   -6.8353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7885   -6.8353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7885   -6.8353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1330   -8.7238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1330   -8.7238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1330   -8.7238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1330   -8.7238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1330   -8.7238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1330   -8.7238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1330   -8.7238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1330   -8.7238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1330   -8.7238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3615   -9.9838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3615   -9.9838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3615   -9.9838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3615   -9.9838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3615   -9.9838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3615   -9.9838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3615   -9.9838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3615   -9.9838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3615   -9.9838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  4  3  1  6
  4  5  1  1
  4  6  1  6
  6  1  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 12 26  1  0
 10 35  1  0
  9 14  1  0
  4 14  1  0
  6 15  1  0
  4 16  1  1
 17 16  1  0
 18 17  2  0
 19 18  1  0
 20 19  2  0
 21 20  1  0
 22 21  2  0
 23 22  1  0
  3 23  1  0
 17 22  1  0
 20 44  1  0
 18 53  1  0
  4 24  1  0
  3 25  1  0
 33 34  2  0
 32 33  1  0
 31 32  2  0
 30 31  1  0
 29 30  2  0
 29 34  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 42 43  2  0
 41 42  1  0
 40 41  2  0
 39 40  1  0
 38 39  2  0
 38 43  1  0
 35 36  1  0
 35 37  1  0
 35 38  1  0
 51 52  2  0
 50 51  1  0
 49 50  2  0
 48 49  1  0
 47 48  2  0
 47 52  1  0
 44 45  1  0
 44 46  1  0
 44 47  1  0
 60 61  2  0
 59 60  1  0
 58 59  2  0
 57 58  1  0
 56 57  2  0
 56 61  1  0
 53 54  1  0
 53 55  1  0
 53 56  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  9  26  27  28  29  30  31  32  33  34
M  SBL   1  1  15
M  SMT   1 ^CMe2Ph
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  9  35  36  37  38  39  40  41  42  43
M  SBL   2  1  16
M  SMT   2 ^CMe2Ph
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  9  44  45  46  47  48  49  50  51  52
M  SBL   3  1  30
M  SMT   3 ^CMe2Ph
M  STY  1   4 SUP
M  SLB  1   4   4
M  SAL   4  9  53  54  55  56  57  58  59  60  61
M  SBL   4  1  31
M  SMT   4 ^CMe2Ph
M  END
>  <MOL_ID>
molbank-2022-M1511-s002-mod

>  <DOI>
10.3390/M1511

$$$$

File : molbank-2022-M1510-s002.mol

 14 14  0  0  0  0  0  0  0  0999 V2000
   -2.2849    0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2849   -0.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5005   -0.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0151    0.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5005    1.0251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1901    0.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2224    1.0718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0474    1.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4599    1.7861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4599    0.3575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0474   -0.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2849    0.3575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4599   -1.0711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0474   -1.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  1  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 11 13  1  0
 13 14  2  0
M  END
>  <MOL_ID>
molbank-2022-M1510-s002

>  <DOI>
10.3390/M1510

$$$$

File : molbank-2022-M1510-s002-mod.mol

 14 14  0  0  0  0  0  0  0  0999 V2000
   -0.7712   -4.2206   -0.7255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7515   -4.2768    0.6183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -2.9554    1.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0649   -2.1720    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9613   -2.9432   -1.0941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2825   -0.6808    0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0162    1.3422    0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0766    1.9353    0.0177 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1417    2.0319    0.0021 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1218    3.4967    0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9882    1.5583   -0.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357    4.0183   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9161    4.8605   -0.9291 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  1  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 11 13  1  0
 13 14  2  0
M  END
>  <MOL_ID>
molbank-2022-M1510-s002-mod

>  <DOI>
10.3390/M1510

$$$$

File : molbank-2022-M1509-s002.mol

 24 25  0  0  0  0  0  0  0  0999 V2000
   -1.4289   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.4438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.6188    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
  1 12  1  0
 12 13  1  0
 12 14  2  0
  9 15  1  0
 15 16  2  0
 15 17  2  0
 15 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 21 24  1  0
M  END
>  <MOL_ID>
molbank-2022-M1509-s002

>  <DOI>
10.3390/M1509

$$$$

File : molbank-2022-M1509-s002-mod.mol

 24 25  0  0  0  0  0  0  0  0999 V2000
    1.7098    4.1427   -6.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4098    5.2354   -5.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3089    5.6375   -4.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5141    4.9609   -4.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8194    3.8785   -4.9544 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9244    3.4646   -5.9142 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3976    5.3616   -3.1875 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1269    5.0554   -1.8975 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1009    4.3082   -1.6072 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9930    5.5674   -0.8216 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0952    6.2453   -1.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7535    3.7089   -7.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0790    2.5325   -7.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2982    4.2974   -7.2379 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6865    4.0490   -0.0250 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3634    5.3215    0.5188 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6904    3.2034    0.5194 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1933    3.1136   -0.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2432    1.7321   -0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0717    0.9983   -0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1496    1.6458   -0.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1994    3.0273   -0.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0280    3.7612   -0.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4266    0.8457   -0.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
  1 12  1  0
 12 13  1  0
 12 14  2  0
  9 15  1  0
 15 16  2  0
 15 17  2  0
 15 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 21 24  1  0
M  END
>  <MOL_ID>
molbank-2022-M1509-s002-mod

>  <DOI>
10.3390/M1509

$$$$

File : molbank-2022-M1508-s005.mol

 28 29  0  0  0  0  0  0  0  0999 V2000
    5.9316  -12.3594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1460  -12.0340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3604  -12.3594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9891  -11.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7746  -10.9451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5602  -11.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7746   -9.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1460  -10.7767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3038  -10.0286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3621  -10.0286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8913   -9.1120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9497   -9.1120    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.9497   -8.0537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4205   -7.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0080   -9.1120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2236  -10.1343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2236  -11.1927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7361  -12.2331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7361  -13.2914    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.7945  -13.2914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8167  -13.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6778  -13.2914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7361  -14.3498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2653  -15.2663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7945  -16.1829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6168  -12.9505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5585  -12.9505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5362  -13.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  0
  6  5  1  0
  1  6  1  0
  5  7  1  0
  7  8  1  0
  2  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  6
 11 12  1  0
 12 13  2  0
 13 14  1  6
 12 15  2  0
 12 16  1  0
 16 17  1  0
 17 18  1  6
 19 18  2  0
 20 19  1  0
 20 21  1  6
 19 22  2  0
 19 23  1  0
 23 24  1  0
 24 25  1  6
  2 26  1  0
 26 27  1  0
 27 28  1  6
M  CHG  4   2   1   5   1  11  -1  20  -1
M  END
>  <MOL_ID>
molbank-2022-M1508-s005

>  <DOI>
10.3390/M1508

$$$$

File : molbank-2022-M1508-s005-mod.mol

 28 29  0  0  0  0  0  0  0  0999 V2000
    0.2919    2.7127   -0.9903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1650    1.3167   -1.0099 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6053    0.5633   -2.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0912    0.6085   -1.6464 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2719    1.3909   -0.4163 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7778    2.7579   -0.6284 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5202    0.7628    0.6784 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0343    0.7176    0.3164 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6928    1.4341   -0.0702 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9101    2.0547    0.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1275    2.6754    1.4630 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4848    3.6954    2.7230 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3903    3.7575    3.5994 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.8595    3.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6226    3.2067    3.4200 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7806    5.0866    2.1812 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0076    5.7653    2.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2347    6.4440    3.6066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5075    7.7269    3.1070 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.8020    7.6534    2.0705 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9015    7.5909    1.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3697    8.2156    2.4100 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8351    8.6621    4.2623 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0434    9.6087    3.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2828   10.6958    3.6518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5858    1.2735   -1.3560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9724    0.3410   -1.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4164   -0.7300   -1.4271 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  0
  6  5  1  0
  1  6  1  0
  5  7  1  0
  7  8  1  0
  2  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 12 15  2  0
 12 16  1  0
 16 17  1  0
 17 18  1  0
 19 18  2  0
 20 19  1  0
 20 21  1  0
 19 22  2  0
 19 23  1  0
 23 24  1  0
 24 25  1  0
  2 26  1  0
 26 27  1  0
 27 28  1  0
M  CHG  4   2   1   5   1  11  -1  20  -1
M  END
>  <MOL_ID>
molbank-2022-M1508-s005-mod

>  <DOI>
10.3390/M1508

$$$$

File : molbank-2022-M1508-s004.mol

 19 20  0  0  0  0  0  0  0  0999 V2000
    5.9316  -12.3594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1460  -12.0340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3604  -12.3594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9891  -11.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7746  -10.9451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5602  -11.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7746   -9.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1460  -10.7767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3038  -10.0286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3621  -10.0286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1105   -9.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6168  -12.9505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5585  -12.9505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0293  -13.8671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9710  -13.8671    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9710  -12.8087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9710  -14.9254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9127  -13.8671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1643  -14.6154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  0
  6  5  1  0
  1  6  1  0
  5  7  1  0
  7  8  1  0
  2  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  6
  2 12  1  0
 12 13  1  0
 13 14  1  6
 14 15  1  0
 15 16  2  0
 15 17  2  0
 15 18  1  0
 18 19  1  6
M  CHG  4   2   1   5   1  14  -1  18  -1
M  END
>  <MOL_ID>
molbank-2022-M1508-s004

>  <DOI>
10.3390/M1508

$$$$

File : molbank-2022-M1508-s004-mod.mol

 19 20  0  0  0  0  0  0  0  0999 V2000
   -0.0178    1.4648    0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6897   -0.4778   -1.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1250    0.0518   -1.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3562    0.8645   -0.0158 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4175    1.9944   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1479    0.0389    1.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7126   -0.4907    1.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7288    1.3709   -0.0262 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9621    1.9416    0.7738 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2302    2.5971    1.6925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3705   -0.5105    0.0124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4365   -1.5183    0.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5026   -2.5261    0.0028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6112   -4.1825   -0.0050 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2773   -4.6721   -0.0204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5542   -4.5276    1.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2892   -4.6236   -1.4547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8650   -4.9983   -2.6860 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  0
  6  5  1  0
  1  6  1  0
  5  7  1  0
  7  8  1  0
  2  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  2  0
 15 18  1  0
 18 19  1  0
M  CHG  4   2   1   5   1  14  -1  18  -1
M  END
>  <MOL_ID>
molbank-2022-M1508-s004-mod

>  <DOI>
10.3390/M1508

$$$$

File : molbank-2022-M1508-s003.mol

 18 18  0  0  0  0  0  0  0  0999 V2000
   13.5014  -11.6304    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.5014  -10.5721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5597  -11.6304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4430  -11.6304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5014  -12.6887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7333  -12.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9478  -12.1867    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1622  -12.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7908  -11.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5764  -11.0979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3620  -11.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5764   -9.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9478  -10.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1056  -10.1813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1639  -10.1813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2222  -10.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4186  -13.1032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3603  -13.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  1  3  2  0
  1  4  1  0
  1  5  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
 10  9  1  0
 11 10  1  0
  6 11  1  0
 10 12  1  0
 12 13  1  0
  7 13  1  0
 10 14  1  0
 14 15  1  0
 15 16  1  6
  7 17  9  0
 17 18  1  6
M  CHG  2   4  -1  10   1
M  END
>  <MOL_ID>
molbank-2022-M1508-s003

>  <DOI>
10.3390/M1508

$$$$

File : molbank-2022-M1508-s003-mod.mol

 18 18  0  0  0  0  0  0  0  0999 V2000
   13.5014  -11.6304    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.5014  -10.5721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5597  -11.6304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4430  -11.6304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5014  -12.6887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7333  -12.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9478  -12.1867    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1622  -12.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7908  -11.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5764  -11.0979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3620  -11.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5764   -9.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9478  -10.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1056  -10.1813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1639  -10.1813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2222  -10.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4186  -13.1032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3603  -13.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  1  3  2  0
  1  4  1  0
  1  5  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
 10  9  1  0
 11 10  1  0
  6 11  1  0
 10 12  1  0
 12 13  1  0
  7 13  1  0
 10 14  1  0
 14 15  1  0
 15 16  1  6
  7 17  9  0
 17 18  1  6
M  CHG  2   4  -1  10   1
M  END
>  <MOL_ID>
molbank-2022-M1508-s003-mod

>  <DOI>
10.3390/M1508

$$$$

File : molbank-2022-M1508-s002.mol

 20 21  0  0  0  0  0  0  0  0999 V2000
    5.9316  -12.3594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1460  -12.0340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3604  -12.3594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9891  -11.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7746  -10.9451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5602  -11.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7746   -9.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1460  -10.7767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3038  -10.0286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3621  -10.0286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8913   -9.1121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3621   -8.1955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8913   -7.2790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3038   -8.1955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6168  -12.9505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5585  -12.9505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0293  -12.0340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9710  -12.0340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4418  -12.9505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4418  -11.1174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  0
  6  5  1  0
  1  6  1  0
  5  7  1  0
  7  8  1  0
  2  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  6
 11 12  1  0
 12 13  4  0
 12 14  4  0
  2 15  1  0
 15 16  1  0
 16 17  1  6
 17 18  1  0
 18 19  4  0
 18 20  4  0
M  CHG  4   2   1   5   1  11  -1  17  -1
M  END
>  <MOL_ID>
molbank-2022-M1508-s002

>  <DOI>
10.3390/M1508

$$$$

File : molbank-2022-M1508-s002-mod.mol

 20 21  0  0  0  0  0  0  0  0999 V2000
    5.9316  -12.3594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1460  -12.0340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3604  -12.3594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9891  -11.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7746  -10.9451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5602  -11.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7746   -9.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1460  -10.7767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3038  -10.0286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3621  -10.0286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8913   -9.1121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3621   -8.1955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8913   -7.2790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3038   -8.1955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6168  -12.9505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5585  -12.9505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0293  -12.0340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9710  -12.0340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4418  -12.9505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4418  -11.1174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  0
  6  5  1  0
  1  6  1  0
  5  7  1  0
  7  8  1  0
  2  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  6
 11 12  1  0
 12 13  4  0
 12 14  4  0
  2 15  1  0
 15 16  1  0
 16 17  1  6
 17 18  1  0
 18 19  4  0
 18 20  4  0
M  CHG  4   2   1   5   1  11  -1  17  -1
M  END
>  <MOL_ID>
molbank-2022-M1508-s002-mod

>  <DOI>
10.3390/M1508

$$$$

File : molbank-2022-M1507-s002.mol

168188  0  0  0  0  0  0  0  0999 V2000
    2.5483   -6.5146   -5.6076 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3178   -7.4428   -5.3549 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2390   -9.0589   -5.9710 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4328   -9.5403   -6.8196 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8048   -8.5861   -7.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8632   -7.1464   -6.5455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1008  -10.1190   -5.6550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6845   -9.7255   -6.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8182   -8.8142   -5.6511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3478   -8.3983   -6.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3109   -8.8254   -8.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0723   -9.8424   -8.6854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8792  -10.2602   -7.8348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7277  -10.1730  -10.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8051   -8.9393  -11.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2779   -7.4801  -11.5414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1281   -6.2554  -12.4735 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2854   -6.8395  -12.8593 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7262   -8.4207  -12.3891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2174   -9.3770  -11.6127 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0326   -6.9558   -4.5414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9753   -7.8982   -3.7292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4807   -8.0696   -4.3375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2986   -8.1485   -9.0559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9546   -8.0561  -10.6377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7281   -7.0566  -11.0435 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2846   -9.0019  -12.8098 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6531   -8.1796  -12.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4136   -6.8442  -12.4555 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6719   -6.1236  -11.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9107   -6.9459  -10.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0622   -8.3930   -9.7063 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0026   -8.9344  -10.6736 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2740   -5.9583  -13.6789 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6133   -6.3949  -14.4850 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9966   -6.0449  -13.7109 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0959   -6.1905   -6.7928 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5351   -6.6117   -7.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7780   -6.3274   -8.9191 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0173   -9.1706   -8.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2487  -11.8315   -5.5201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4145   -7.0051   -5.8769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1807  -11.8128  -10.6314 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3165  -10.7360  -12.7477 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2113  -10.9070   -8.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6690   -4.7381  -13.3652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0418   -3.5828  -13.1311 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8527   -3.1202  -11.7008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7645   -1.8393  -11.5597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0984   -0.7619  -12.8394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3236   -1.1999  -14.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2617   -2.5734  -14.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2919    0.8397  -12.8514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4394    1.8942  -14.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4938    3.0823  -14.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6029    3.4303  -13.0709 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4642    2.5600  -11.8678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2980    1.2650  -11.7352 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2030   -4.3714  -11.5907 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7675   -3.4961  -11.4394 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3530   -2.7991  -12.6773 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4990   -1.4446  -12.6048 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9567   -0.7292  -11.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2904   -1.5295   -9.9343 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3394   -2.7316  -10.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0721    0.9929  -11.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4931    1.7924  -12.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4313    3.2742  -12.5461 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8602    3.9808  -11.2658 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4378    3.1267   -9.9203 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6389    1.7567   -9.9130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9013   -6.8327   -4.8416 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4125   -5.4597   -4.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3846   -4.9499   -3.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7301   -5.8705   -2.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1184   -7.4631   -2.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2998   -7.8678   -3.5992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6282   -5.3110   -0.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5632   -4.8198   -5.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7947   -3.6520   -5.1527 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2096   -4.1063   -5.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5627   -3.0714   -4.8052 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3778   -1.5856   -4.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7231   -1.1422   -4.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5582   -2.0949   -4.7227 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7732   -0.3875   -3.7247 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3059   -0.6898   -3.5495 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4816    0.5136   -3.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1668    1.9187   -2.5814 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5276    2.2466   -2.7363 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4626    1.2396   -3.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9782   -6.2480    0.8459 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7656   -5.6945    2.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0946   -4.2590    2.6491 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7447   -3.2418    1.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1020   -3.6872    0.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1335  -11.4188  -14.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1968  -13.1750  -13.8654 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9699  -13.8153  -15.3091 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1978  -15.4211  -15.1854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5037  -12.9613  -10.9943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7917  -14.5691  -11.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0915  -15.7066  -11.5709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5633  -17.2581  -11.6597 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5187  -11.4333   -7.3263 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6253  -13.1922   -7.3825 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1805  -13.6305   -6.6548 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3457  -15.2742   -6.7149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2555  -12.5179   -3.9602 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0888  -14.2662   -3.9015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2998  -14.9306   -2.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0055  -16.5586   -2.2502 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2515   14.7345   -8.7190 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0707   13.1763   -9.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2079   12.3742   -8.8689 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5482   12.5240   -9.1835 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4434   13.2813   -8.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9680   12.5439   -7.0953 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6407   14.9277   -7.8558 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0101   15.5994   -8.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2362   17.2581   -7.6868 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2872   10.9631   -9.8672 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6621   10.1254   -9.9480 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5907    8.3157  -10.6726 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0240    7.2147  -10.6916 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0958    5.4231  -11.2848 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7009   12.8242   -0.2508 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5825   11.2198   -0.5592 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8067   10.5137   -0.6419 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1165   10.4503   -0.6469 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8471   11.3589   -0.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5859   10.7784    0.1318 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0033   13.0329    0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3843   13.7272    0.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5075   15.4428    0.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9876    8.8813   -1.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4965    7.8208   -1.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6251    6.0670   -1.8340 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1372    4.9625   -1.8535 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3536    3.1981   -2.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.0958   10.4691  -12.7077 N   0  0  0  0  0  0  0  0  0  0  0  0
  -17.8917    9.4045  -12.8772 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.2576    8.1208  -12.2936 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2720    9.8458  -12.6851 N   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1832   11.1886  -11.7286 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.4757   12.3889  -11.6105 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.8841   11.9408  -12.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.2079   13.0206  -11.8680 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0757    8.5333  -12.7167 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2108    8.4775  -12.8749 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4685    6.7555  -13.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5945    6.2570  -12.9362 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2383    4.4483  -13.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4092    0.6220   13.3145 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5002   -0.2768   11.9489 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7821   -0.7506   11.5846 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1341   -0.7178   11.1234 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7434   -0.5370   11.9766 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5572   -1.2144   11.6165 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6853    0.4758   13.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9826    1.0421   13.9564 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9139    2.1197   15.3091 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2541   -1.5571    9.6297 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8936   -1.6345    8.4171 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1726   -2.6792    6.9140 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8229   -2.9209    5.6613 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1957   -3.8648    4.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9007   11.8757  -12.1788 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  1  6  1  0
  1 79  1  0
  2  3  1  0
  2 21  1  0
  3  4  2  0
  3  7  1  0
  4  5  1  0
  5  6  2  0
  5 40  1  0
  6 37  1  0
  7  8  1  0
  7 41  1  0
  8 13  1  0
  8  9  2  0
  9 10  1  0
  9 23  1  0
 10 11  2  0
 10 42  1  0
 11 12  1  0
 11 24  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 14 43  1  0
 15 20  1  0
 15 16  2  0
 16 17  1  0
 16 26  1  0
 17 18  2  0
 17 46  1  0
 18 19  1  0
 18 34  1  0
 19 20  2  0
 19 27  1  0
 21 22  1  0
 22 23  1  0
 24 25  1  0
 25 26  1  0
 27 28  1  0
 27 44  1  0
 28 33  1  0
 28 29  2  0
 29 30  1  0
 29 36  1  0
 30 31  2  0
 30 59  1  0
 31 32  1  0
 31 39  1  0
 32 33  2  0
 32 40  1  0
 34 35  1  0
 35 36  1  0
 37 38  1  0
 38 39  1  0
 40 45  1  0
 41109  1  0
 42 72  1  0
 43101  1  0
 44 97  1  0
 45105  1  0
 46 47  1  0
 47 48  1  0
 47 52  2  0
 48 49  2  0
 49 50  1  0
 50 51  2  0
 50 53  1  0
 51 52  1  0
 53 54  1  0
 53 58  2  0
 54 55  2  0
 55 56  1  0
 56 57  2  0
 56153  1  0
 57 58  1  0
 59 60  1  0
 60 61  2  0
 60 65  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 63 66  1  0
 64 65  2  0
 66 67  2  0
 66 71  1  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 69126  1  0
 70 71  2  0
 72 77  1  0
 72 73  2  0
 73 74  1  0
 74 75  2  0
 75 76  1  0
 75 78  1  0
 76 77  2  0
 78 92  2  0
 78 96  1  0
 79 80  1  0
 80 81  2  0
 80 85  1  0
 81 82  1  0
 82 83  2  0
 83 84  1  0
 83 86  1  0
 84 85  2  0
 86 87  2  0
 86 91  1  0
 87 88  1  0
 88 89  2  0
 89 90  1  0
 89140  1  0
 90 91  2  0
 92 93  1  0
 93 94  2  0
 94 95  1  0
 94167  1  0
 95 96  2  0
 97 98  1  0
 98 99  1  0
 99100  1  0
101102  1  0
102103  1  0
103104  1  0
105106  1  0
106107  1  0
107108  1  0
109110  1  0
110111  1  0
111112  1  0
113114  1  0
113120  1  0
114115  2  0
114116  1  0
116117  1  0
116122  1  0
117118  2  0
117119  1  0
119120  2  0
120121  1  0
122123  1  0
123124  1  0
124125  1  0
125126  1  0
127128  1  0
127134  1  0
128129  2  0
128130  1  0
130131  1  0
130136  1  0
131132  2  0
131133  1  0
133134  2  0
134135  1  0
136137  1  0
137138  1  0
138139  1  0
139140  1  0
141142  1  0
141147  1  0
142143  2  0
142144  1  0
144149  1  0
145146  1  0
146147  2  0
147148  1  0
149150  1  0
150151  1  0
151152  1  0
152153  1  0
154155  1  0
154161  1  0
155156  2  0
155157  1  0
157158  1  0
157163  1  0
158159  2  0
158160  1  0
160161  2  0
161162  1  0
163164  1  0
164165  1  0
165166  1  0
166167  1  0
144145  1  0
145168  2  0
M  END
>  <MOL_ID>
molbank-2022-M1507-s002

>  <DOI>
10.3390/M1507

$$$$

File : molbank-2022-M1507-s002-mod.mol

168188  0  0  0  0  0  0  0  0999 V2000
   -1.0949    2.4058    0.8470 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1838    1.8578    0.8839 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2371    2.7769    0.8133 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0822    4.1293    0.8558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1944    4.6570    0.8352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2785    3.7806    0.7878 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5886    2.1048    0.5881 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3217    1.7766   -0.8668 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3495    0.5185   -1.4397 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5631    0.4418   -2.8019 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1731    1.5092   -3.5812 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4436    2.4945   -2.9423 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8025    2.7777   -1.6354 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4845    3.3822   -3.5782 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1128    4.4580   -4.3741 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3084    4.4255   -5.7234 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5231    5.6596   -6.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5082    6.7827   -5.5342 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7005    6.7544   -4.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4499    5.5458   -3.5834 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4962    0.5599    0.9220 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8596   -0.4022   -0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2410   -0.4283   -0.4788 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5705    1.8021   -4.8401 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7699    1.9903   -5.9740 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2856    3.2450   -6.3732 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9539    7.8984   -3.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7167    7.6316   -2.3813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4756    7.9587   -3.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6483    7.5233   -2.4446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6186    6.8883   -1.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4218    6.7270   -0.5131 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7572    7.0740   -1.1436 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1865    8.0487   -5.9693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1833    8.2834   -5.5251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3670    8.6453   -4.1938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5104    4.3595    0.6770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8292    4.9237   -0.5993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7289    6.3473   -0.6316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4444    6.1370    0.8676 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7697    3.0485    0.7563 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2022   -0.7771   -3.4239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6298    2.6556   -4.3141 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2626    7.7352   -2.4758 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5644    6.8426    1.7687 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6328    5.7417   -7.8395 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0489    5.7164   -8.2291 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5465    4.6054   -7.7411 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1527    3.7051   -8.5145 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2499    3.9973   -9.9616 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6583    5.2752  -10.4152 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0898    6.0555   -9.4954 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8639    3.1196  -10.8463 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3791    1.7344  -11.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0301    0.9626  -11.9042 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0655    1.4014  -12.5792 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5617    2.6111  -12.4767 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0342    3.5213  -11.6573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9717    7.7748   -3.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4314    9.1346   -2.8101 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2456    9.4352   -3.6839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4910    9.8192   -3.4175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9178    9.8868   -2.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9034    9.5151   -0.9914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6994    9.1539   -1.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2018   10.2774   -1.6444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6307   10.3386   -0.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8750   10.7278    0.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6885   11.0289   -0.8381 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4204   11.0099   -2.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2162   10.6491   -2.6567 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1589   -1.7444   -3.7895 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7393   -2.7984   -4.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6057   -3.4330   -5.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7181   -2.8430   -6.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0441   -1.5760   -5.8748 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2976   -1.0824   -4.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5265   -3.4453   -7.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2953    1.4930    0.8785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6975    1.2608    2.2722 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5556    0.2693    2.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7796    0.3841    2.7633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1506    1.6817    3.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1148    2.7378    3.3468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9407    2.4418    2.7881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4037    1.8969    3.9294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9017    1.0855    5.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1169    1.3632    5.5355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8569    2.3187    5.0262 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4962    3.0850    4.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3102    2.9539    3.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6338   -2.8588   -8.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5048   -3.4900   -9.6623 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0852   -4.5443   -9.9244 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9468   -5.2061   -9.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2006   -4.7123   -7.8394 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4301    8.1425   -3.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454    7.9784   -2.6128 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9129    8.3857   -3.5140 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1414    8.2325   -2.8003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7881    3.6223   -4.5684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9096    2.8910   -5.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0678    3.8578   -5.5632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1153    3.1748   -6.2549 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2033    8.3255    1.8753 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2150    9.0331    2.7789 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8539   10.5160    2.8855 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7988   11.1770    3.7295 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0620    3.2392    2.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2499    4.1884    2.4152 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5422    4.3791    3.9048 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6518    5.2657    4.0629 O   0  0  0  0  0  0  0  0  0  0  0  0
  -18.7637   11.5542   -2.1914 N   0  0  0  0  0  0  0  0  0  0  0  0
  -17.6898   11.0022   -1.5977 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.4374   11.2770   -0.4405 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8884   10.1539   -2.2683 N   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1577    9.8346   -3.5503 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4355    9.0638   -4.1564 O   0  0  0  0  0  0  0  0  0  0  0  0
  -18.2877   10.4041   -4.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.0717   11.2561   -3.4908 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.2800   11.8763   -4.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7222    9.5704   -1.6006 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5068   10.4748   -1.8141 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2888    9.8654   -1.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0734   10.7699   -1.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8555   10.1605   -0.6331 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5974   10.1102    6.2765 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7128    9.1889    6.6997 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5259    9.4524    6.6977 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1230    7.9781    7.1207 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4362    7.6723    7.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8086    6.5787    7.5197 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3781    8.6344    6.6967 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9387    9.8393    6.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9207   10.8808    5.8034 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1393    6.9906    7.5716 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6920    6.1369    6.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6646    5.1056    6.8542 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2173    4.2520    5.6659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1899    3.2207    6.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7469   -5.6424  -18.4742 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8242   -4.3246  -18.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8920   -3.7536  -18.3245 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7371   -3.6303  -17.8297 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5445   -4.2476  -17.7082 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4480   -5.6329  -17.9837 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5554   -6.3060  -18.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4797   -7.7812  -18.6614 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8489   -2.1971  -17.5477 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1810   -1.9928  -16.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2977   -0.4959  -15.7737 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6299   -0.2916  -14.2942 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7466    1.2052  -13.9997 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3406  -11.8587  -15.4391 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2086  -10.8603  -14.7238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6359   -9.8769  -15.2971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2874  -10.9326  -13.3821 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1767  -12.0187  -12.7316 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1020  -12.0868  -11.5180 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7522  -13.0789  -13.4726 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8233  -12.9779  -14.8172 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4316  -14.0923  -15.6290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8854   -9.8295  -12.6258 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2022   -8.8224  -12.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4223   -7.6704  -11.4571 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6654   -6.6633  -11.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0409   -5.5113  -10.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5594   -3.6192  -17.3651 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  1  6  1  0
  1 79  1  0
  2  3  1  0
  2 21  1  0
  3  4  2  0
  3  7  1  0
  4  5  1  0
  5  6  2  0
  5 40  1  0
  6 37  1  0
  7  8  1  0
  7 41  1  0
  8 13  1  0
  8  9  2  0
  9 10  1  0
  9 23  1  0
 10 11  2  0
 10 42  1  0
 11 12  1  0
 11 24  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 14 43  1  0
 15 20  1  0
 15 16  2  0
 16 17  1  0
 16 26  1  0
 17 18  2  0
 17 46  1  0
 18 19  1  0
 18 34  1  0
 19 20  2  0
 19 27  1  0
 21 22  1  0
 22 23  1  0
 24 25  1  0
 25 26  1  0
 27 28  1  0
 27 44  1  0
 28 33  1  0
 28 29  2  0
 29 30  1  0
 29 36  1  0
 30 31  2  0
 30 59  1  0
 31 32  1  0
 31 39  1  0
 32 33  2  0
 32 40  1  0
 34 35  1  0
 35 36  1  0
 37 38  1  0
 38 39  1  0
 40 45  1  0
 41109  1  0
 42 72  1  0
 43101  1  0
 44 97  1  0
 45105  1  0
 46 47  1  0
 47 48  1  0
 47 52  2  0
 48 49  2  0
 49 50  1  0
 50 51  2  0
 50 53  1  0
 51 52  1  0
 53 54  1  0
 53 58  2  0
 54 55  2  0
 55 56  1  0
 56 57  2  0
 56153  1  0
 57 58  1  0
 59 60  1  0
 60 61  2  0
 60 65  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 63 66  1  0
 64 65  2  0
 66 67  2  0
 66 71  1  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 69126  1  0
 70 71  2  0
 72 77  1  0
 72 73  2  0
 73 74  1  0
 74 75  2  0
 75 76  1  0
 75 78  1  0
 76 77  2  0
 78 92  2  0
 78 96  1  0
 79 80  1  0
 80 81  2  0
 80 85  1  0
 81 82  1  0
 82 83  2  0
 83 84  1  0
 83 86  1  0
 84 85  2  0
 86 87  2  0
 86 91  1  0
 87 88  1  0
 88 89  2  0
 89 90  1  0
 89140  1  0
 90 91  2  0
 92 93  1  0
 93 94  2  0
 94 95  1  0
 94167  1  0
 95 96  2  0
 97 98  1  0
 98 99  1  0
 99100  1  0
101102  1  0
102103  1  0
103104  1  0
105106  1  0
106107  1  0
107108  1  0
109110  1  0
110111  1  0
111112  1  0
113114  1  0
113120  1  0
114115  2  0
114116  1  0
116117  1  0
116122  1  0
117118  2  0
117119  1  0
119120  2  0
120121  1  0
122123  1  0
123124  1  0
124125  1  0
125126  1  0
127128  1  0
127134  1  0
128129  2  0
128130  1  0
130131  1  0
130136  1  0
131132  2  0
131133  1  0
133134  2  0
134135  1  0
136137  1  0
137138  1  0
138139  1  0
139140  1  0
141142  1  0
141147  1  0
142143  2  0
142144  1  0
144149  1  0
145146  1  0
146147  2  0
147148  1  0
149150  1  0
150151  1  0
151152  1  0
152153  1  0
154155  1  0
154161  1  0
155156  2  0
155157  1  0
157158  1  0
157163  1  0
158159  2  0
158160  1  0
160161  2  0
161162  1  0
163164  1  0
164165  1  0
165166  1  0
166167  1  0
144145  1  0
145168  2  0
M  END
>  <MOL_ID>
molbank-2022-M1507-s002-mod

>  <DOI>
10.3390/M1507

$$$$

File : molbank-2022-M1506-s002.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 46 56 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -4.775198 2.330662 0.000000 0
M  V30 2 C -4.775198 1.505662 0.000000 0
M  V30 3 C -4.060727 1.093162 0.000000 0
M  V30 4 C -3.346257 1.505662 0.000000 0
M  V30 5 C -3.346257 2.330662 0.000000 0
M  V30 6 C -4.060727 2.743162 0.000000 0
M  V30 7 C -5.489668 2.743162 0.000000 0
M  V30 8 C -6.204139 2.330662 0.000000 0
M  V30 9 C -6.204139 1.505662 0.000000 0
M  V30 10 C -5.489668 1.093162 0.000000 0
M  V30 11 C -2.631785 2.743162 0.000000 0
M  V30 12 C -1.917315 2.330662 0.000000 0
M  V30 13 C -2.631785 3.568161 0.000000 0
M  V30 14 C -2.631785 1.093162 0.000000 0
M  V30 15 C -1.917315 1.505662 0.000000 0
M  V30 16 C -1.202845 1.093162 0.000000 0
M  V30 17 C -0.488374 1.505662 0.000000 0
M  V30 18 C -0.488374 2.330662 0.000000 0
M  V30 19 C -1.202845 2.743162 0.000000 0
M  V30 20 C 0.226096 1.093162 0.000000 0
M  V30 21 O 0.940567 1.505662 0.000000 0
M  V30 22 N 0.226096 0.268162 0.000000 0
M  V30 23 C 0.940567 -0.144338 0.000000 0
M  V30 24 C -6.204139 3.155662 0.000000 0
M  V30 25 C -4.775198 3.155662 0.000000 0
M  V30 26 C -6.204139 0.680662 0.000000 0
M  V30 27 C -4.775198 0.680662 0.000000 0
M  V30 28 C 2.386007 -0.688102 0.000000 0
M  V30 29 C 3.626885 -0.688102 0.000000 0
M  V30 30 C 4.247324 -0.144338 0.000000 0
M  V30 31 C 3.626885 0.399427 0.000000 0
M  V30 32 C 2.386007 0.399427 0.000000 0
M  V30 33 C 1.765567 -0.144338 0.000000 0
M  V30 34 Ru 3.060846 -1.678037 0.000000 0
M  V30 35 Cl 2.211581 -2.527301 0.000000 0
M  V30 36 Cl 3.060846 -2.923776 0.000000 0
M  V30 37 P 4.162737 -2.378972 0.000000 0
M  V30 38 N 4.764389 -3.366816 0.000000 0
M  V30 39 N 5.373332 -1.920009 0.000000 0
M  V30 40 N 5.804487 -2.931690 0.000000 0
M  V30 41 C 5.603748 -3.568161 0.000000 0
M  V30 42 C 6.204139 -2.267409 0.000000 0
M  V30 43 C 3.998362 -3.068304 0.000000 0
M  V30 44 C 4.676056 -1.698801 0.000000 0
M  V30 45 C 4.461576 -2.858686 0.000000 0
M  V30 46 C 5.485175 -2.512781 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 2 3 4
M  V30 4 1 4 5
M  V30 5 2 5 6
M  V30 6 1 6 1
M  V30 7 1 1 7
M  V30 8 1 7 8
M  V30 9 1 8 9
M  V30 10 1 9 10
M  V30 11 1 10 2
M  V30 12 1 5 11
M  V30 13 1 11 12
M  V30 14 2 11 13
M  V30 15 1 4 14
M  V30 16 2 12 15
M  V30 17 1 15 16
M  V30 18 2 16 17
M  V30 19 1 17 18
M  V30 20 2 18 19
M  V30 21 1 19 12
M  V30 22 1 17 20
M  V30 23 2 20 21
M  V30 24 1 20 22
M  V30 25 1 22 23
M  V30 26 1 7 24
M  V30 27 1 7 25
M  V30 28 1 10 26
M  V30 29 1 10 27
M  V30 30 1 23 33
M  V30 31 2 28 29
M  V30 32 1 29 30
M  V30 33 2 30 31
M  V30 34 1 31 32
M  V30 35 2 32 33
M  V30 36 1 33 28
M  V30 37 1 34 35
M  V30 38 1 34 36
M  V30 39 1 38 41
M  V30 40 1 40 41
M  V30 41 1 39 42
M  V30 42 1 42 40
M  V30 43 1 37 43
M  V30 44 1 43 38
M  V30 45 1 37 44
M  V30 46 1 44 39
M  V30 47 1 37 45 CFG=1
M  V30 48 1 38 46
M  V30 49 1 46 39
M  V30 50 1 40 45 CFG=1
M  V30 51 1 34 37
M  V30 52 1 34 30
M  V30 53 1 28 34
M  V30 54 1 33 34
M  V30 55 1 32 34
M  V30 56 1 31 34
M  V30 END BOND
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2022-M1506-s002

>  <DOI>
10.3390/M1506

$$$$

File : molbank-2022-M1506-s002-mod.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 46 56 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -4.775198 2.330662 0.000000 0
M  V30 2 C -4.775198 1.505662 0.000000 0
M  V30 3 C -4.060727 1.093162 0.000000 0
M  V30 4 C -3.346257 1.505662 0.000000 0
M  V30 5 C -3.346257 2.330662 0.000000 0
M  V30 6 C -4.060727 2.743162 0.000000 0
M  V30 7 C -5.489668 2.743162 0.000000 0
M  V30 8 C -6.204139 2.330662 0.000000 0
M  V30 9 C -6.204139 1.505662 0.000000 0
M  V30 10 C -5.489668 1.093162 0.000000 0
M  V30 11 C -2.631785 2.743162 0.000000 0
M  V30 12 C -1.917315 2.330662 0.000000 0
M  V30 13 C -2.631785 3.568161 0.000000 0
M  V30 14 C -2.631785 1.093162 0.000000 0
M  V30 15 C -1.917315 1.505662 0.000000 0
M  V30 16 C -1.202845 1.093162 0.000000 0
M  V30 17 C -0.488374 1.505662 0.000000 0
M  V30 18 C -0.488374 2.330662 0.000000 0
M  V30 19 C -1.202845 2.743162 0.000000 0
M  V30 20 C 0.226096 1.093162 0.000000 0
M  V30 21 O 0.940567 1.505662 0.000000 0
M  V30 22 N 0.226096 0.268162 0.000000 0
M  V30 23 C 0.940567 -0.144338 0.000000 0
M  V30 24 C -6.204139 3.155662 0.000000 0
M  V30 25 C -4.775198 3.155662 0.000000 0
M  V30 26 C -6.204139 0.680662 0.000000 0
M  V30 27 C -4.775198 0.680662 0.000000 0
M  V30 28 C 2.386007 -0.688102 0.000000 0
M  V30 29 C 3.626885 -0.688102 0.000000 0
M  V30 30 C 4.247324 -0.144338 0.000000 0
M  V30 31 C 3.626885 0.399427 0.000000 0
M  V30 32 C 2.386007 0.399427 0.000000 0
M  V30 33 C 1.765567 -0.144338 0.000000 0
M  V30 34 Ru 3.060846 -1.678037 0.000000 0
M  V30 35 Cl 2.211581 -2.527301 0.000000 0
M  V30 36 Cl 3.060846 -2.923776 0.000000 0
M  V30 37 P 4.162737 -2.378972 0.000000 0
M  V30 38 N 4.764389 -3.366816 0.000000 0
M  V30 39 N 5.373332 -1.920009 0.000000 0
M  V30 40 N 5.804487 -2.931690 0.000000 0
M  V30 41 C 5.603748 -3.568161 0.000000 0
M  V30 42 C 6.204139 -2.267409 0.000000 0
M  V30 43 C 3.998362 -3.068304 0.000000 0
M  V30 44 C 4.676056 -1.698801 0.000000 0
M  V30 45 C 4.461576 -2.858686 0.000000 0
M  V30 46 C 5.485175 -2.512781 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 2 3 4
M  V30 4 1 4 5
M  V30 5 2 5 6
M  V30 6 1 6 1
M  V30 7 1 1 7
M  V30 8 1 7 8
M  V30 9 1 8 9
M  V30 10 1 9 10
M  V30 11 1 10 2
M  V30 12 1 5 11
M  V30 13 1 11 12
M  V30 14 2 11 13
M  V30 15 1 4 14
M  V30 16 2 12 15
M  V30 17 1 15 16
M  V30 18 2 16 17
M  V30 19 1 17 18
M  V30 20 2 18 19
M  V30 21 1 19 12
M  V30 22 1 17 20
M  V30 23 2 20 21
M  V30 24 1 20 22
M  V30 25 1 22 23
M  V30 26 1 7 24
M  V30 27 1 7 25
M  V30 28 1 10 26
M  V30 29 1 10 27
M  V30 30 1 23 33
M  V30 31 2 28 29
M  V30 32 1 29 30
M  V30 33 2 30 31
M  V30 34 1 31 32
M  V30 35 2 32 33
M  V30 36 1 33 28
M  V30 37 1 34 35
M  V30 38 1 34 36
M  V30 39 1 38 41
M  V30 40 1 40 41
M  V30 41 1 39 42
M  V30 42 1 42 40
M  V30 43 1 37 43
M  V30 44 1 43 38
M  V30 45 1 37 44
M  V30 46 1 44 39
M  V30 47 1 37 45 CFG=1
M  V30 48 1 38 46
M  V30 49 1 46 39
M  V30 50 1 40 45 CFG=1
M  V30 51 1 34 37
M  V30 52 1 34 30
M  V30 53 1 28 34
M  V30 54 1 33 34
M  V30 55 1 32 34
M  V30 56 1 31 34
M  V30 END BOND
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2022-M1506-s002-mod

>  <DOI>
10.3390/M1506

$$$$

File : molbank-2022-M1505-s003.mol

 76 84  0  0  0  0  0  0  0  0999 V2000
    7.2361    2.6500    0.5202 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8616   -4.6256   -0.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1556   -3.6479   -0.7369 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8894   -2.8207   -2.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3314   -2.9948   -3.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0473   -3.9908   -2.4116 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3216   -4.7971   -0.8810 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2407   -1.7782   -3.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0734    0.0908   -2.7858 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6237   -3.5689    0.1287 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1869    0.9169   -1.7049 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8184    1.0125   -3.5802 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6994    2.7479   -3.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8484    3.5768   -2.4052 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0410    2.6592   -1.4937 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7517    5.2694   -2.2623 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6809    5.7265   -1.5748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5701    4.6906   -2.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1143    4.6824   -1.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4334    3.6435   -1.7640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1703    2.5554   -3.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6098    2.5771   -3.9234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3093    3.6450   -3.4551 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3542    3.7109   -4.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9102   -5.0801   -0.7508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0474   -3.5252   -1.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2627   -2.3976   -0.8394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4602   -0.8198   -1.5962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3604   -0.3421   -2.8819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0975   -1.4459   -3.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9405   -3.0486   -2.7000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6004   -4.2429   -3.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5207    1.3556   -3.7380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9084    3.7315   -0.9076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6655    0.2872   -1.1153 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1243   -5.4836    1.4557 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0881    3.5094   -0.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3547    5.6947    0.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2788   -2.8576    0.5209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4483   -4.2760   -5.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6453    1.1940   -5.6554 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8952   -6.4049    2.1485 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4101   -2.1249   -5.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1055   -7.4306    3.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2528   -8.9584    3.4144 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3445  -10.0684    4.7592 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2723   -9.6442    6.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0779   -8.0969    6.2533 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9730   -6.9767    4.9162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1201    6.6855    0.6575 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1704    7.7534    1.9591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5140    7.9745    3.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3911    9.1337    4.3562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9341   10.0684    4.5796 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4161    9.8336    3.5016 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2986    8.6762    2.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2757    3.2479   -6.2533 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4668    3.2660    1.6349 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4570    2.0764    2.4740 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7222    2.5882    3.5810 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0056    4.2996    3.8563 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0243    5.4943    3.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7584    4.9803    1.9131 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1870    0.3752    2.2147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5010   -1.8298    1.0631 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6351   -2.0862    2.4036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7987   -0.8057    2.7298 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9784   -0.9778    4.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0056   -2.4378    4.9964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8496   -3.7229    4.6775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6670   -3.5474    3.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7977    0.6442    1.7643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6952   -9.3900    2.0163 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6643    8.4569    1.1426 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3754   -0.0163   -0.9113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7814   -5.8273   -0.6171 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 37  2  0
  1 58  1  0
  2 36  1  0
  2  3  2  0
  2  7  1  0
  3  4  1  0
  3 10  1  0
  4  5  2  0
  4  8  1  0
  5  6  1  0
  6  7  2  0
  6 32  1  0
  7 76  1  0
  8  9  1  0
  8 43  1  0
  9 11  1  0
  9 12  2  0
 11 15  2  0
 11 75  1  0
 12 13  1  0
 13 14  2  0
 13 24  1  0
 14 16  1  0
 14 15  1  0
 15 37  1  0
 17 18  1  0
 18 19  1  0
 18 23  2  0
 19 20  2  0
 19 38  1  0
 20 21  1  0
 20 34  1  0
 21 22  2  0
 21 33  1  0
 22 23  1  0
 23 24  1  0
 24 57  1  0
 25 26  1  0
 26 27  2  0
 26 31  1  0
 27 28  1  0
 27 39  1  0
 28 29  2  0
 28 35  1  0
 29 30  1  0
 29 33  1  0
 30 31  2  0
 31 32  1  0
 32 40  1  0
 33 41  1  0
 36 42  2  0
 38 50  2  0
 39 65  2  0
 42 44  1  0
 44 45  1  0
 44 49  2  0
 45 46  2  0
 45 73  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 50 51  1  0
 51 56  2  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 74  1  0
 58 59  2  0
 58 63  1  0
 59 60  1  0
 59 64  1  0
 60 61  2  0
 61 62  1  0
 62 63  2  0
 65 66  1  0
 66 67  2  0
 66 71  1  0
 67 68  1  0
 67 72  1  0
 68 69  2  0
 69 70  1  0
 70 71  2  0
M  END
>  <MOL_ID>
molbank-2022-M1505-s003

>  <DOI>
10.3390/M1505

$$$$

File : molbank-2022-M1505-s003-mod.mol

 76 84  0  0  0  0  0  0  0  0999 V2000
   12.1385   -7.1991   -6.7960 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8493   -1.6886   -3.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8962   -3.0933   -3.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7285   -3.6733   -2.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5275   -2.8619   -1.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5026   -1.4890   -1.4945 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6583   -0.8889   -2.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8592   -5.1537   -1.9703 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0323   -5.6932   -2.7409 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1080   -3.8121   -3.9561 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9894   -5.9365   -4.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2030   -5.9358   -2.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3312   -6.4217   -2.6626 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2967   -6.7045   -4.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1262   -6.4507   -4.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3749   -7.2381   -4.6456 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8720   -8.7522   -0.1391 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9674   -7.5107    0.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7369   -7.3232    1.7716 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8703   -6.0417    2.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2100   -4.9691    1.5157 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3863   -5.1626    0.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2992   -6.4268   -0.3975 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5847   -6.6550   -1.8601 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7770   -0.3715    1.6329 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8685   -1.1702    1.7457 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1442   -1.8125    2.9604 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2852   -2.6218    3.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1188   -2.7901    1.9753 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8097   -2.1833    0.7692 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7118   -1.3515    0.6577 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3922   -0.6375   -0.6286 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3748   -3.6046    2.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6642   -5.8599    3.6565 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5713   -3.2248    4.2523 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9522   -1.0718   -4.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0851   -6.7226   -6.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3580   -8.4610    2.6196 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2453   -1.6424    4.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6760   -0.2930   -1.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5601   -2.8744    1.4920 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9030    0.2268   -4.3340 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5849   -5.9298   -2.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9939    0.8052   -5.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4009    1.7993   -6.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4735    2.3781   -6.9268 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1510    1.9761   -6.8870 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7445    0.9946   -5.9999 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6561    0.4078   -5.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1447   -8.2821    3.8941 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8660   -9.3537    4.6982 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8963  -10.2829    4.3179 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6199  -11.3611    5.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3004  -11.5254    6.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2631  -10.6115    6.7144 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5565   -9.5271    5.9051 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6935   -5.7122   -2.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1257   -7.3810   -8.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1830   -6.9020   -8.9372 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1633   -7.0962  -10.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0988   -7.7502  -10.9004 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0496   -8.2199  -10.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0566   -8.0397   -8.7618 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2260   -6.2545   -8.3548 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1856   -0.8890    4.0024 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2932   -0.8127    5.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8425    0.4352    5.4878 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9351    0.5015    6.5314 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4848   -0.6590    7.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9317   -1.8934    6.6953 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8314   -1.9771    5.6527 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2898    1.5753    4.8993 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7007    2.1934   -6.1160 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5063   -8.6317    6.2823 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750   -5.6935   -4.8333 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6081    0.4631   -2.5234 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 37  2  0
  1 58  1  0
  2 36  1  0
  2  3  2  0
  2  7  1  0
  3  4  1  0
  3 10  1  0
  4  5  2  0
  4  8  1  0
  5  6  1  0
  6  7  2  0
  6 32  1  0
  7 76  1  0
  8  9  1  0
  8 43  1  0
  9 11  1  0
  9 12  2  0
 11 15  2  0
 11 75  1  0
 12 13  1  0
 13 14  2  0
 13 24  1  0
 14 16  1  0
 14 15  1  0
 15 37  1  0
 17 18  1  0
 18 19  1  0
 18 23  2  0
 19 20  2  0
 19 38  1  0
 20 21  1  0
 20 34  1  0
 21 22  2  0
 21 33  1  0
 22 23  1  0
 23 24  1  0
 24 57  1  0
 25 26  1  0
 26 27  2  0
 26 31  1  0
 27 28  1  0
 27 39  1  0
 28 29  2  0
 28 35  1  0
 29 30  1  0
 29 33  1  0
 30 31  2  0
 31 32  1  0
 32 40  1  0
 33 41  1  0
 36 42  2  0
 38 50  2  0
 39 65  2  0
 42 44  1  0
 44 45  1  0
 44 49  2  0
 45 46  2  0
 45 73  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 50 51  1  0
 51 56  2  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 74  1  0
 58 59  2  0
 58 63  1  0
 59 60  1  0
 59 64  1  0
 60 61  2  0
 61 62  1  0
 62 63  2  0
 65 66  1  0
 66 67  2  0
 66 71  1  0
 67 68  1  0
 67 72  1  0
 68 69  2  0
 69 70  1  0
 70 71  2  0
M  END
>  <MOL_ID>
molbank-2022-M1505-s003-mod

>  <DOI>
10.3390/M1505

$$$$

File : molbank-2022-M1505-s002.mol

 68 72  0  0  0  0  0  0  0  0999 V2000
    7.3205    0.0931   -0.4017 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6317   -6.1594   -0.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8565   -5.3867   -1.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4830   -4.7277   -2.8401 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9072   -4.8304   -3.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3152   -5.6065   -2.5713 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0592   -6.2728   -1.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7868   -3.9346   -3.8300 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -2.1344   -3.5961 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3899   -5.2985   -0.7295 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0516   -1.4956   -2.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8907   -1.0965   -4.4601 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0165    0.5799   -4.3058 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1626    1.2396   -3.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1619    0.1907   -2.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3092    2.8721   -3.0878 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2018    4.2443   -3.1444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0099    3.1885   -3.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5711    3.3705   -2.8588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8262    2.2957   -3.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5059    1.0028   -4.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9508    0.8061   -4.9220 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2887    1.8911   -4.5511 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9414    1.6758   -5.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2763   -5.6705   -0.6835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1529   -4.3416   -1.6482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1424   -2.9880   -1.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0562   -1.6144   -2.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9378   -1.6022   -3.6541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9377   -2.9386   -3.9076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0447   -4.3104   -2.9295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9914   -5.7558   -3.2611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8330   -0.1553   -4.7524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3369    2.5126   -2.6291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0368   -0.3137   -2.1438 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0912   -6.8025    1.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2782    0.9323   -1.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9738    4.5775   -1.8478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2231   -3.0977   -0.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9577   -6.1690   -5.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7402   -0.6460   -6.5288 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0623   -7.5866    2.0470 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6667   -4.3848   -5.6156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9014   -8.0298    3.3708 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0882   -8.9136    4.5543 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8558   -9.4134    5.9633 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4197   -9.2029    6.5421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9345    5.7252   -1.3416 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7524    6.7119   -0.3364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2406    9.1759    1.9958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6706    9.0781    1.4036 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9169    8.0046    0.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8577    1.1542   -7.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4469    0.9340    0.6391 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9750   -0.1159    0.8630 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1695    0.7055    1.9042 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9625    1.9795    0.9375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2439   -1.8932    0.3104 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3407   -2.0684    1.6615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9371   -1.1862    1.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0962   -1.3050    2.6137 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7944   -2.9474    2.6004 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0423   -2.5104   -1.6896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1553   -7.0682   -0.2032 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4328   -0.1897    2.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5962   10.3534    2.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4328   -0.4981    2.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8119  -10.3534    7.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 37  2  0
  1 54  1  0
  2 36  1  0
  2  3  1  0
  2  7  2  0
  3  4  2  0
  3 10  1  0
  4  5  1  0
  4  8  1  0
  5  6  2  0
  6  7  1  0
  6 32  1  0
  7 64  1  0
  8  9  1  0
  8 43  1  0
  9 11  2  0
  9 12  1  0
 11 15  1  0
 11 63  1  0
 12 13  2  0
 13 14  1  0
 13 24  1  0
 14 16  1  0
 14 15  2  0
 15 37  1  0
 17 18  1  0
 18 19  1  0
 18 23  2  0
 19 20  2  0
 19 38  1  0
 20 21  1  0
 20 34  1  0
 21 22  2  0
 21 33  1  0
 22 23  1  0
 23 24  1  0
 24 53  1  0
 25 26  1  0
 26 27  2  0
 26 31  1  0
 27 28  1  0
 27 39  1  0
 28 29  2  0
 28 35  1  0
 29 30  1  0
 29 33  1  0
 30 31  2  0
 31 32  1  0
 32 40  1  0
 33 41  1  0
 36 42  2  0
 38 48  2  0
 39 58  2  0
 42 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 46 68  1  0
 48 49  1  0
 49 52  1  0
 50 51  1  0
 51 52  1  0
 51 66  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 56 67  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 61 65  1  0
M  END
>  <MOL_ID>
molbank-2022-M1505-s002

>  <DOI>
10.3390/M1505

$$$$

File : molbank-2022-M1505-s002-mod.mol

 68 72  0  0  0  0  0  0  0  0999 V2000
   -6.7286    7.5976    1.4151 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7394    3.1397    3.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1045    2.8916    3.5028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7432    3.3589    4.6425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0146    4.0138    5.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6523    4.2599    5.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0244    3.8634    4.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2230    3.1335    4.8011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9664    4.4241    4.5766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7904    2.1899    2.5659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2228    4.8210    3.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3780    5.2219    5.6251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0441    6.4178    5.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2692    6.8445    4.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8687    6.0380    3.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8522    8.0439    3.8443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0827    5.2458    8.0074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9082    5.6947    8.5188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4969    5.1780    9.7596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2409    5.5223   10.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4130    6.3665    9.5810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8614    6.9202    8.3888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1005    6.5935    7.8557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4870    7.2602    6.5606 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1332    2.4978    8.0362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5279    3.5620    8.5600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1465    3.4173    9.8117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9130    4.4679   10.3440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0768    5.6264    9.6179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4103    5.7799    8.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6336    4.7621    7.8813 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0616    4.9865    6.5647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0214    6.7297   10.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8986    5.0025   11.4959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4544    4.2901   11.5770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0507    2.6651    2.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1306    6.4705    1.6387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3740    4.2541   10.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9863    2.1676   10.5746 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5220    4.5708    6.6933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9391    7.0734   11.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7044    1.9982    1.2158 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5272    2.5449    6.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0187    1.5258    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6897   -0.4778   -1.2066 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1114   -0.1092   -1.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9962    3.7771   11.6414 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8688    2.8578   12.3760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3113    0.2995   12.4574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0751    0.5630   13.2059 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2001    1.4849   12.4694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9813    7.5513    6.5014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9895    8.0282    0.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4995    8.0790   -0.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7610    8.5108   -1.5811 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1798    8.3457   -1.9244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2805    1.1970   10.0869 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1211   -0.0460   10.8458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7883   -1.1954   10.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6285   -2.4417   10.8486 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4524   -3.5160   10.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8475    4.0324    2.2310 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2641    4.1800    4.0075 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7838   -2.8404   10.9153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3741   -0.6886   13.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3269    9.8986   -1.7897 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5246   -1.9281   -1.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 37  2  0
  1 54  1  0
  2 36  1  0
  2  3  1  0
  2  7  2  0
  3  4  2  0
  3 10  1  0
  4  5  1  0
  4  8  1  0
  5  6  2  0
  6  7  1  0
  6 32  1  0
  7 64  1  0
  8  9  1  0
  8 43  1  0
  9 11  2  0
  9 12  1  0
 11 15  1  0
 11 63  1  0
 12 13  2  0
 13 14  1  0
 13 24  1  0
 14 16  1  0
 14 15  2  0
 15 37  1  0
 17 18  1  0
 18 19  1  0
 18 23  2  0
 19 20  2  0
 19 38  1  0
 20 21  1  0
 20 34  1  0
 21 22  2  0
 21 33  1  0
 22 23  1  0
 23 24  1  0
 24 53  1  0
 25 26  1  0
 26 27  2  0
 26 31  1  0
 27 28  1  0
 27 39  1  0
 28 29  2  0
 28 35  1  0
 29 30  1  0
 29 33  1  0
 30 31  2  0
 31 32  1  0
 32 40  1  0
 33 41  1  0
 36 42  2  0
 38 48  2  0
 39 58  2  0
 42 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 46 68  1  0
 48 49  1  0
 49 52  1  0
 50 51  1  0
 51 52  1  0
 51 66  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 56 67  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 61 65  1  0
M  END
>  <MOL_ID>
molbank-2022-M1505-s002-mod

>  <DOI>
10.3390/M1505

$$$$

File : molbank-2022-M1504-s002.mol

 22 25  0  0  0  0  0  0  0  0999 V2000
   -0.8565    1.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1420    1.7226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8565    0.4851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5725    1.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3572    0.2302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5725    0.4851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3572    1.5651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6927    2.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5131    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9981    1.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6626    0.9839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8420    0.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1420    0.0726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5730   -1.1646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1417   -0.7524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8557   -1.1655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8551   -1.9905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5692   -2.4035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2847   -1.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5705   -0.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2840   -1.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9981   -2.4050    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  4  2  0
  6 13  2  0
 13  3  1  0
  3  1  2  0
  4  7  1  0
 12  5  1  0
  5  6  1  0
  6  4  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12  7  2  0
 13 15  1  0
 15 14  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 21  1  0
 21 19  2  0
 19 20  1  0
 20 16  2  0
 21 22  1  0
M  END
>  <MOL_ID>
molbank-2022-M1504-s002

>  <DOI>
10.3390/M1504

$$$$

File : molbank-2022-M1504-s002-mod.mol

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.7321    1.5000   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    1.0000   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641   -0.5000   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301   -0.0000   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301    1.0000   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    1.5000   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    1.5000   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.0000   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   -0.0000   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.5000   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641   -1.5000   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7321   -0.5000   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7321   -1.5000   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660   -2.0000   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7615   -2.9945   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2167   -3.2024   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6234   -4.1160   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7167   -2.3364   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0475   -1.5933   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  7  2  1  0  0  0  0
  8  6  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 11  5  1  0  0  0  0
 12  4  2  0  0  0  0
 13  3  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 17  2  0  0  0  0
 20 19  1  0  0  0  0
 20 15  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2022-M1504-s002-mod

>  <DOI>
10.3390/M1504

$$$$

File : molbank-2022-M1503-s002.mol

 34 39  0  0  0  0  0  0  0  0999 V2000
   22.6782   -8.6545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6782   -9.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0298   -9.2635    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.3814   -9.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3814   -8.6545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0298   -8.4515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7330   -8.4515    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.0847   -8.6545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4363   -8.4515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4363   -8.0455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0847   -7.8425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7330   -8.0455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7330   -9.2635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7330   -9.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3814   -9.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3814  -10.2785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7330  -10.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0847  -10.2785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0847   -9.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2921   -9.1860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0535   -8.8575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.2921   -8.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1666   -8.1429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6475   -8.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4088   -8.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0028   -8.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8773   -8.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2058   -7.9043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5343   -8.1429    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   22.1666   -9.5721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4053   -9.9006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1666  -10.2290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7805  -10.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7805   -9.6976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  7  1  0
  4 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 20  2  1  0
 21 20  1  0
 22 21  1  0
  1 22  1  0
 22 23  2  0
 21 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 25  1  0
 20 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 30  1  0
M  END
>  <MOL_ID>
molbank-2022-M1503-s002

>  <DOI>
10.3390/M1503

$$$$

File : molbank-2022-M1503-s002-mod.mol

 34 39  0  0  0  0  0  0  0  0999 V2000
   -2.8729    5.4648    1.3164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4893    5.3058    1.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8739    5.4854    2.5681 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5281    5.8205    3.6637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9068    5.9988    3.6479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6005    5.8200    2.4559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5873    6.3543    4.8155 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5012    5.2836    5.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1797    5.6885    6.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8551    6.9357    6.3670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9947    8.0010    5.9546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3143    7.6196    4.6372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7695    6.0135    4.9514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2184    7.4151    5.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9192    8.4088    5.6623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4135    9.6944    5.7115 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7926    9.9865    5.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4936    8.9927    4.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9905    7.7059    4.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0035    4.9281    0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1918    4.8893   -0.8180 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2705    5.1999   -0.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4096    5.2549   -0.4989 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2014    4.5651   -2.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3863    3.0800   -2.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5616    2.4596   -2.5377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4836    1.0863   -2.6926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2450    0.5914   -2.7042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0851    1.9004   -2.5186 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3465    3.5723    0.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9693    3.3547    0.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3408    2.0218    0.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3266    1.1571    0.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1977    2.0346    0.1449 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  7  1  0
  4 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 20  2  1  0
 21 20  1  0
 22 21  1  0
  1 22  1  0
 22 23  2  0
 21 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 25  1  0
 20 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 30  1  0
M  END
>  <MOL_ID>
molbank-2022-M1503-s002-mod

>  <DOI>
10.3390/M1503

$$$$

File : molbank-2022-M1502-s002.mol

 66 74  0  0  0  0  0  0  0  0999 V2000
   -0.3466    5.2899    0.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0626    3.8686    0.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0633    2.7459    0.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4779    3.4755    0.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2257    5.0420    0.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3528    6.1564   -0.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6523    5.9778    0.6898 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7151    7.0323    0.6021 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4754    8.2664   -0.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1787    8.4436   -0.9474 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1192    7.3859   -0.8644 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8949    2.7685    0.3141 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0354    1.5077    1.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3723    0.8401    1.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5687    1.4320    0.5577 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4284    2.6892   -0.2475 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0932    3.3611   -0.3658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0695    6.7045    0.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3089    7.9217    0.5259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9745    9.2656    0.5408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4155    9.3879    0.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1865    8.1690   -0.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5138    6.8292   -0.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6294    3.6129    0.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3655    3.2310    1.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8427    2.9770    1.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5834    3.1124   -0.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8498    3.5034   -1.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3722    3.7538   -1.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1707    1.1745    0.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4753    0.5922    0.6180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6848   -0.8930    0.6114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5898   -1.7991    0.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7110   -1.2194   -0.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9186    0.2655   -0.3273 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3631   -0.6940    0.1147 Co  0  0  0  0  0  0  0  0  0  0  0  0
    0.4467    3.9435    0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4086   -5.3468    0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3529   -4.8189    0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3529   -6.3419    0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1701   -6.3419    0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1701   -4.8189    0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6412   -4.4247    0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1892   -5.1075    0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5834   -3.6364    0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5065   -2.5595    0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0354   -2.9536    0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3239   -7.2925    0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7181   -8.7636    0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1892   -9.1578    0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2661   -8.0809    0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8719   -6.6098    0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -5.3707    0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8240   -4.4247    0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2182   -2.9536    0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6893   -2.5595    0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7662   -3.6364    0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3721   -5.1075    0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9010   -5.5017    0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6719   -7.1034    0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9908   -6.3419    0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3098   -7.1034    0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3098   -8.6264    0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9908   -9.3879    0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6719   -8.6264    0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4008   -6.2156    0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  4  0
  2  3  4  0
  3  4  4  0
  4  5  4  0
  1  5  4  0
  5  6  1  0
  4 12  1  0
  3 30  1  0
  2 24  1  0
  1 18  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 30  1  0
 37 36  9  0
 38 36  9  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 39 42  1  0
 42 43  1  0
 41 48  1  0
 40 60  1  0
 39 54  1  0
 43 53  2  0
 53 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 43  1  0
 48 49  2  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 54 55  2  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  2  0
 59 54  1  0
 60 61  2  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  2  0
 65 60  1  0
 48 66  1  0
 66 52  2  0
M  END
>  <MOL_ID>
molbank-2022-M1502-s002

>  <DOI>
10.3390/M1502

$$$$

File : molbank-2022-M1502-s002-mod.mol

 66 74  0  0  0  0  0  0  0  0999 V2000
   -0.3466    5.2899    0.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0626    3.8686    0.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0633    2.7459    0.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4779    3.4755    0.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2257    5.0420    0.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3528    6.1564   -0.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6523    5.9778    0.6898 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7151    7.0323    0.6021 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4754    8.2664   -0.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1787    8.4436   -0.9474 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1192    7.3859   -0.8644 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8949    2.7685    0.3141 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0354    1.5077    1.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3723    0.8401    1.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5687    1.4320    0.5577 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4284    2.6892   -0.2475 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0932    3.3611   -0.3658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0695    6.7045    0.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3089    7.9217    0.5259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9745    9.2656    0.5408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4155    9.3879    0.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1865    8.1690   -0.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5138    6.8292   -0.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6294    3.6129    0.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3655    3.2310    1.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8427    2.9770    1.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5834    3.1124   -0.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8498    3.5034   -1.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3722    3.7538   -1.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1707    1.1745    0.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4753    0.5922    0.6180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6848   -0.8930    0.6114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5898   -1.7991    0.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7110   -1.2194   -0.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9186    0.2655   -0.3273 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3631   -0.6940    0.1147 Co  0  0  0  0  0  0  0  0  0  0  0  0
    0.4467    3.9435    0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4086   -5.3468    0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3529   -4.8189    0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3529   -6.3419    0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1701   -6.3419    0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1701   -4.8189    0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6412   -4.4247    0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1892   -5.1075    0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5834   -3.6364    0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5065   -2.5595    0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0354   -2.9536    0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3239   -7.2925    0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7181   -8.7636    0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1892   -9.1578    0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2661   -8.0809    0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8719   -6.6098    0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -5.3707    0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8240   -4.4247    0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2182   -2.9536    0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6893   -2.5595    0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7662   -3.6364    0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3721   -5.1075    0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9010   -5.5017    0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6719   -7.1034    0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9908   -6.3419    0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3098   -7.1034    0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3098   -8.6264    0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9908   -9.3879    0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6719   -8.6264    0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4008   -6.2156    0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  4  0
  2  3  4  0
  3  4  4  0
  4  5  4  0
  1  5  4  0
  5  6  1  0
  4 12  1  0
  3 30  1  0
  2 24  1  0
  1 18  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 30  1  0
 37 36  9  0
 38 36  9  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 39 42  1  0
 42 43  1  0
 41 48  1  0
 40 60  1  0
 39 54  1  0
 43 53  2  0
 53 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 43  1  0
 48 49  2  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 54 55  2  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  2  0
 59 54  1  0
 60 61  2  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  2  0
 65 60  1  0
 48 66  1  0
 66 52  2  0
M  END
>  <MOL_ID>
molbank-2022-M1502-s002-mod

>  <DOI>
10.3390/M1502

$$$$

File : molbank-2022-M1501-s002.mol

 54 57  0  0  0  0  0  0  0  0999 V2000
   22.9701  -12.6932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.5979  -12.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2257  -12.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8534  -12.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4812  -12.6932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1090  -12.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7368  -12.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3646  -12.4783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9924  -12.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6202  -12.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2480  -12.6932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8757  -12.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5035  -12.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1313  -12.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7591  -12.6932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7591  -13.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3856  -13.3386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3856  -13.7699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7591  -13.9855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1326  -13.7699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1326  -13.3386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9754  -13.9032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7219  -13.5542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9754  -13.2053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8426  -12.7966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2921  -13.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0765  -13.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6452  -13.9278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4295  -13.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6452  -13.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0765  -13.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9997  -13.5542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2914  -14.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8426  -14.3119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3423  -12.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7145  -12.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7145  -13.1245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0880  -13.3401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4615  -13.1245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4615  -12.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0880  -12.4775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8337  -13.3393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2060  -13.1245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.5782  -13.3393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5782  -13.7706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9517  -13.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3252  -13.7706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3252  -13.3393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9517  -13.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6974  -13.9855    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   25.0472  -14.0914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.8337  -13.7691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3423  -12.0485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0174  -14.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 17 16  2  0
 18 17  1  0
 19 18  2  0
 20 19  1  0
 21 20  2  0
 16 21  1  0
 18 22  1  0
 22 23  1  0
 23 24  1  0
 24 17  1  0
 24 25  2  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 26  1  0
 29 32  2  0
 27 33  2  0
 22 34  2  0
 35  1  1  0
 36 35  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 36  1  0
 39 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 49 44  1  0
 47 50  1  0
 45 51  1  0
 42 52  2  0
 35 53  2  0
A   54
7
M  END
>  <MOL_ID>
molbank-2022-M1501-s002

>  <DOI>
10.3390/M1501

$$$$

File : molbank-2022-M1501-s002-mod.mol

 54 57  0  0  0  0  0  0  0  0999 V2000
   -8.5902   17.0010   -3.0891 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1388   15.8485   -2.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5571   14.7727   -3.3741 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1300   13.5691   -2.6231 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5207   12.5642   -3.5610 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0719   11.3909   -2.9598 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4526   10.3891   -4.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2725    9.9492   -4.7271 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5182    9.0058   -5.7720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1915    8.6071   -6.4214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3839    7.9136   -5.4681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1157    7.4946   -5.9760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3407    6.7670   -4.8756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9828    6.3185   -5.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2407    5.6218   -4.3658 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9738    5.1204   -4.6253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2632    4.4569   -3.6268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9748    3.9508   -3.9037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4255    4.1157   -5.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1424    4.7790   -6.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4005    5.2764   -5.8897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5132    3.3178   -2.6506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4773    3.4557   -1.7225 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5406    4.1106   -2.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5598    4.3744   -1.6160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3841    2.9533   -0.3495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1106    2.1649   -0.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0255    2.7503    0.2137 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1006    4.0576    0.5048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1018    4.9561    0.3830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3713    4.1334    0.6279 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1569    4.5249    0.8727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1134    0.9772   -0.4364 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5566    2.7666   -2.4862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1539   18.0770   -2.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5997   19.2414   -3.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1479   20.3556   -2.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6319   21.4397   -3.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5611   21.4234   -4.4929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0129   20.3090   -5.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5237   19.2227   -4.5248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0065   22.5874   -5.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9382   22.5716   -6.5653 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3158   23.6257   -7.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7870   24.0232   -8.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1671   25.0671   -9.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0840   25.7109   -8.5971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6168   25.3150   -7.3549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2337   24.2796   -6.6781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4810   26.7275   -9.2514 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8815   23.3706   -9.0758 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6127   23.5577   -4.6022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2156   18.0912   -1.1911 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1569   31.7275    5.8727 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 17 16  2  0
 18 17  1  0
 19 18  2  0
 20 19  1  0
 21 20  2  0
 16 21  1  0
 18 22  1  0
 22 23  1  0
 23 24  1  0
 24 17  1  0
 24 25  2  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 26  1  0
 29 32  2  0
 27 33  2  0
 22 34  2  0
 35  1  1  0
 36 35  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 36  1  0
 39 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 49 44  1  0
 47 50  1  0
 45 51  1  0
 42 52  2  0
 35 53  2  0
A   54
7
M  END
>  <MOL_ID>
molbank-2022-M1501-s002-mod

>  <DOI>
10.3390/M1501

$$$$

File : molbank-2022-M1500-s002.mol

 38 42  0  0  0  0  0  0  0  0999 V2000
   -0.7244    1.0677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7244    0.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0099   -0.1698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7045    0.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7045    1.0677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0099    1.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4190   -0.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4389   -0.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4190   -0.9948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1533    0.2427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4389   -0.9948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8678   -0.1698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7257   -0.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7257   -0.9948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0112   -1.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2967   -0.9948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2967   -0.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0112    0.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5823   -1.4073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5823    0.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5823    1.0649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8678   -0.9948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1533   -1.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3792    0.2509    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.0358    0.2509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8196   -0.2427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6775   -0.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6775   -1.0677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9630   -1.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2486   -1.0677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2486   -0.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9630    0.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5341   -1.4802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5341    0.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5341    0.9919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8196   -1.0677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1052   -1.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3792    0.1724    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  2  8  1  0
  7  9  2  0
  8 10  1  0
  8 11  2  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 16 19  1  0
 12 20  1  0
 20 17  1  0
 20 21  2  0
 19 22  2  0
 12 22  1  0
 22 23  1  0
 10 12  1  0
 13 24  1  0
  7 25  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
 30 33  1  0
 26 34  1  0
 34 31  1  0
 34 35  2  0
 33 36  2  0
 26 36  1  0
 36 37  1  0
 25 26  1  0
 27 38  1  0
M  END
>  <MOL_ID>
molbank-2022-M1500-s002

>  <DOI>
10.3390/M1500

$$$$

File : molbank-2022-M1500-s002-mod.mol

 38 42  0  0  0  0  0  0  0  0999 V2000
    1.2121   -0.7003   -0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0159    1.3193    0.0093 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1023    2.0275    0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3466    1.3946   -0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4018    0.0101   -0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0327    3.5081    0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2759   -0.7549    0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0552    4.1644    0.0043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4481   -0.0899    0.0259 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2668   -1.9699    0.0041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6560   -0.7995    0.0341 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0998   -3.4452   -2.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7731   -3.4801   -0.8138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2603   -2.8460    0.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0484   -2.1593    0.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3658   -2.1261   -1.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9014   -2.7740   -2.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5069   -1.5213    1.2691 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0941   -1.3907   -1.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4581   -1.3198   -2.1374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3797   -0.8832    1.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8464   -0.2006    2.4141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9117   -4.4214   -3.6945 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1648    4.1264    0.0249 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2306    5.5258    0.0325 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1434    9.8339    2.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2186   10.4295    0.9315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4908    9.6651   -0.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4020    8.2740   -0.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0331    7.6714    1.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    8.4624    2.2346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6611    7.4831   -1.1740 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470    6.2038    1.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3550    5.6218    2.1942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5780    6.1895   -1.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8819    5.3827   -2.3370 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5494   11.0300    3.8044 I   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  2  8  1  0
  7  9  2  0
  8 10  1  0
  8 11  2  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 16 19  1  0
 12 20  1  0
 20 17  1  0
 20 21  2  0
 19 22  2  0
 12 22  1  0
 22 23  1  0
 10 12  1  0
 13 24  1  0
  7 25  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
 30 33  1  0
 26 34  1  0
 34 31  1  0
 34 35  2  0
 33 36  2  0
 26 36  1  0
 36 37  1  0
 25 26  1  0
 27 38  1  0
M  END
>  <MOL_ID>
molbank-2022-M1500-s002-mod

>  <DOI>
10.3390/M1500

$$$$

File : molbank-2022-M1499-s002.mol

 44 49  0  0  0  0  0  0  0  0999 V2000
   12.0336  -15.4444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0336  -16.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9502  -17.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8667  -16.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8667  -15.4444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9502  -14.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7832  -14.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6998  -15.4444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6998  -16.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7832  -17.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6163  -14.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6163  -13.8569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6998  -13.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7832  -13.8569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5329  -13.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4494  -13.8569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4494  -14.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5329  -15.4444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3660  -13.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3660  -12.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4494  -11.7402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5329  -12.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5912  -12.2694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8651  -13.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9784  -10.8241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9205  -10.8241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6163  -12.7986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6163  -15.9736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6998  -14.3861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7832  -15.9736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8667  -14.3865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2018  -17.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6985  -17.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1175  -17.0317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2013  -16.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2852  -17.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3184  -16.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6102  -17.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1394  -18.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1746  -18.0842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2013  -15.4449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6595  -17.9794    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   14.6595  -17.9794    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   14.6595  -17.9794    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  7  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
  4 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  7  1  0
 15 12  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 11 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 15  1  0
 22 23  1  1
 23 24  1  0
 24 16  1  1
 21 25  1  6
 21 26  1  1
 12 27  1  1
 11 28  1  6
  8 29  1  1
  7 30  1  6
  5 31  1  1
  3 32  1  1
  3 33  1  6
  2 34  1  1
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 36  1  0
 35 41  2  0
 42 43  1  0
 43 44  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  42  43  44
M  SMT   1 ^(III)
M  END
>  <MOL_ID>
molbank-2022-M1499-s002

>  <DOI>
10.3390/M1499

$$$$

File : molbank-2022-M1499-s002-mod.mol

 44 49  0  0  0  0  0  0  0  0999 V2000
   12.0336  -15.4444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0336  -16.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9502  -17.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8667  -16.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8667  -15.4444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9502  -14.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7832  -14.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6998  -15.4444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6998  -16.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7832  -17.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6163  -14.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6163  -13.8569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6998  -13.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7832  -13.8569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5329  -13.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4494  -13.8569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4494  -14.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5329  -15.4444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3660  -13.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3660  -12.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4494  -11.7402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5329  -12.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5912  -12.2694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8651  -13.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9784  -10.8241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9205  -10.8241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6163  -12.7986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6163  -15.9736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6998  -14.3861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7832  -15.9736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8667  -14.3865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2018  -17.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6985  -17.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1175  -17.0317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2013  -16.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2852  -17.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3184  -16.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6102  -17.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1394  -18.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1746  -18.0842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2013  -15.4449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6595  -17.9794    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   14.6595  -17.9794    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   14.6595  -17.9794    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  7  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
  4 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  7  1  0
 15 12  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 11 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 15  1  0
 22 23  1  1
 23 24  1  0
 24 16  1  1
 21 25  1  6
 21 26  1  1
 12 27  1  1
 11 28  1  6
  8 29  1  1
  7 30  1  6
  5 31  1  1
  3 32  1  1
  3 33  1  6
  2 34  1  1
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 36  1  0
 35 41  2  0
 42 43  1  0
 43 44  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  42  43  44
M  SMT   1 ^(III)
M  END
>  <MOL_ID>
molbank-2022-M1499-s002-mod

>  <DOI>
10.3390/M1499

$$$$

File : molbank-2022-M1498-s002.mol

 88100  0  0  0  0  0  0  0  0999 V2000
   -6.4162    2.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4162    1.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7017    0.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9872    1.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9872    2.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7017    2.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2026    1.1128    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7177    1.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2026    2.4477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8927    1.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4802    1.0657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6552    1.0657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2427    1.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6552    2.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4802    2.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4177    1.7802    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.9477    3.2323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1410    3.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8862    4.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4380    4.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2446    4.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4995    3.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8997    2.3070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8997    1.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6142    1.0695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3287    1.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3287    2.3070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6142    2.7195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1133    1.2271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5982    1.8945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1133    2.5620    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4232    1.8945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8357    1.1801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6607    1.1801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0732    1.8945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6607    2.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8357    2.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0732    0.4656    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.3683    3.3466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1749    3.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4297    4.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8779    4.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0713    4.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8164    3.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4325   -3.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4325   -3.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7180   -4.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0036   -3.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0036   -3.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7180   -2.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2189   -4.1129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7340   -3.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2189   -2.7780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9090   -3.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4965   -4.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6715   -4.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2590   -3.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6715   -2.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4965   -2.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4340   -3.4454    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9640   -1.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1573   -1.8219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9025   -1.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4543   -0.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2610   -0.5962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5158   -1.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2590   -3.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2590   -3.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9735   -4.3113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6880   -3.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6880   -3.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9735   -2.6613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4726   -4.1537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9575   -3.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4726   -2.8188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7825   -3.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1950   -4.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0200   -4.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4325   -3.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0200   -2.7718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1950   -2.7718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4325   -4.9152    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.7275   -2.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5342   -1.8627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7890   -1.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2372   -0.4656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4305   -0.6370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1757   -1.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 17 22  1  0
  9 17  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 13 16  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 39 44  1  0
 31 39  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 26 29  1  0
 29 30  2  0
 30 31  1  0
 31 27  1  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 32  1  0
 34 38  1  0
 61 62  2  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  2  0
 61 66  1  0
 53 61  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  2  0
 50 45  1  0
 48 51  1  0
 51 52  2  0
 52 53  1  0
 53 49  1  0
 52 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  2  0
 59 54  1  0
 57 60  1  0
 83 84  2  0
 84 85  1  0
 85 86  2  0
 86 87  1  0
 87 88  2  0
 83 88  1  0
 75 83  1  0
 67 68  2  0
 68 69  1  0
 69 70  2  0
 70 71  1  0
 71 72  2  0
 72 67  1  0
 70 73  1  0
 73 74  2  0
 74 75  1  0
 75 71  1  0
 74 76  1  0
 76 77  2  0
 77 78  1  0
 78 79  2  0
 79 80  1  0
 80 81  2  0
 81 76  1  0
 78 82  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  6  17  18  19  20  21  22
M  SBL   1  1   7
M  SMT   1 Ph
M  SBV   1   7   -0.2549   -0.7846
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  6  39  40  41  42  43  44
M  SBL   2  1  32
M  SMT   2 Ph
M  SBV   2  32   -0.2549   -0.7846
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  6  61  62  63  64  65  66
M  SBL   3  1  57
M  SMT   3 Ph
M  SBV   3  57   -0.2549   -0.7846
M  STY  1   4 SUP
M  SLB  1   4   4
M  SAL   4  6  83  84  85  86  87  88
M  SBL   4  1  82
M  SMT   4 Ph
M  SBV   4  82   -0.2549   -0.7846
M  STY  1   5 DAT
M  SLB  1   5   5
M  SDT   5 Text
M  SDD   5    -0.4788    2.7825    DA    ALL  1       5
M  SED   5 1
M  STY  1   6 DAT
M  SLB  1   6   6
M  SDT   6 Text
M  SDD   6     5.8655    2.9029    DA    ALL  1       5
M  SED   6 2
M  STY  1   7 DAT
M  SLB  1   7   7
M  SDT   7 Text
M  SDD   7    -0.5441   -2.4186    DA    ALL  1       5
M  SED   7 3
M  STY  1   8 DAT
M  SLB  1   8   8
M  SDT   8 Text
M  SDD   8     6.2288   -2.4840    DA    ALL  1       5
M  SED   8 4
M  END
>  <MOL_ID>
molbank-2022-M1498-s002

>  <DOI>
10.3390/M1498

$$$$

File : molbank-2022-M1498-s002-mod.mol

 88100  0  0  0  0  0  0  0  0999 V2000
    4.0460   -0.7199   -0.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2330   -1.8443   -0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8628   -1.7164   -0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2843   -0.4432   -0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1136    0.6929   -0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4926    0.5433   -0.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0157    1.3064    0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2680    1.7874   -0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2365    2.1405    0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4711    1.5714    0.3357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6064    2.3548    0.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5229    3.7031    0.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3010    4.2733   -0.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1580    3.5012   -0.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0842    4.7699    0.0551 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.6513    3.1344    0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3639    3.9372    1.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7432    5.2652    1.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4086    5.7956    0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6962    4.9987   -1.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3246    3.6685   -1.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1122   12.8896    7.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1208   11.5021    7.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9399   10.7956    7.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7207   11.4807    7.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7183   12.8873    7.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9193   13.5816    7.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4269   11.0772    7.1532 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6382   12.1237    7.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3895   13.2703    7.1655 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1603   12.0751    7.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4251   13.2137    7.5121 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0452   13.1627    7.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3922   11.9824    7.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1163   10.8489    6.8846 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4952   10.8883    6.8692 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0460   14.7060    7.9615 Br  0  0  0  0  0  0  0  0  0  0  0  0
   13.9027   14.5834    7.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1735   15.0651    6.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6949   16.3605    6.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9407   17.1775    7.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6666   16.7008    8.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1434   15.4046    8.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4198   23.3019   14.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6067   22.1775   14.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2366   22.3055   14.3407 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6581   23.5787   14.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4873   24.7148   14.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8663   24.5651   14.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3759   24.0178   14.3680 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.3581   25.3282   14.3752 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6417   25.8092   14.3656 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.1372   26.1623   14.3857 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9026   25.5933   14.7016 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7672   26.3767   14.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8507   27.7245   14.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0722   28.2947   14.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2157   27.5230   14.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1208   28.9061   14.4195 I   0  0  0  0  0  0  0  0  0  0  0  0
   30.0251   27.1562   14.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7376   27.9590   15.4644 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1174   29.2869   15.4644 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7832   29.8171   14.3745 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0713   29.0201   13.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6984   27.6903   13.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.5930   36.9112   21.4945 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.6016   35.5237   21.4874 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.4207   34.8171   21.4949 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.2015   35.5023   21.5043 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.1992   36.9088   21.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.4001   37.6031   21.5096 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.9077   35.0987   21.5217 N   0  0  0  0  0  0  0  0  0  0  0  0
   42.1191   36.1453   21.5349 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.8703   37.2919   21.5332 N   0  0  0  0  0  0  0  0  0  0  0  0
   40.6411   36.0966   21.5496 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.9060   37.2353   21.8807 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.5265   37.1843   21.8883 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8732   36.0045   21.5778 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.5971   34.8706   21.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.9759   34.9099   21.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.4198   38.8942   22.3787 I   0  0  0  0  0  0  0  0  0  0  0  0
   42.3836   38.6050   21.5440 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.6544   39.0856   20.4644 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.1757   40.3811   20.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.4215   41.1991   21.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.1474   40.7234   22.6423 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.6242   39.4272   22.6369 C   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 17 22  1  0
  9 17  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 13 16  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 39 44  1  0
 31 39  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 26 29  1  0
 29 30  2  0
 30 31  1  0
 31 27  1  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 32  1  0
 34 38  1  0
 61 62  2  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  2  0
 61 66  1  0
 53 61  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  2  0
 50 45  1  0
 48 51  1  0
 51 52  2  0
 52 53  1  0
 53 49  1  0
 52 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  2  0
 59 54  1  0
 57 60  1  0
 83 84  2  0
 84 85  1  0
 85 86  2  0
 86 87  1  0
 87 88  2  0
 83 88  1  0
 75 83  1  0
 67 68  2  0
 68 69  1  0
 69 70  2  0
 70 71  1  0
 71 72  2  0
 72 67  1  0
 70 73  1  0
 73 74  2  0
 74 75  1  0
 75 71  1  0
 74 76  1  0
 76 77  2  0
 77 78  1  0
 78 79  2  0
 79 80  1  0
 80 81  2  0
 81 76  1  0
 78 82  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  6  17  18  19  20  21  22
M  SBL   1  1   7
M  SMT   1 Ph
M  SBV   1   7   -0.2549   -0.7846
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  6  39  40  41  42  43  44
M  SBL   2  1  32
M  SMT   2 Ph
M  SBV   2  32   -0.2549   -0.7846
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  6  61  62  63  64  65  66
M  SBL   3  1  57
M  SMT   3 Ph
M  SBV   3  57   -0.2549   -0.7846
M  STY  1   4 SUP
M  SLB  1   4   4
M  SAL   4  6  83  84  85  86  87  88
M  SBL   4  1  82
M  SMT   4 Ph
M  SBV   4  82   -0.2549   -0.7846
M  STY  1   5 DAT
M  SLB  1   5   5
M  SDT   5 Text
M  SDD   5    -0.4788    2.7825    DA    ALL  1       5
M  SED   5 1
M  STY  1   6 DAT
M  SLB  1   6   6
M  SDT   6 Text
M  SDD   6     5.8655    2.9029    DA    ALL  1       5
M  SED   6 2
M  STY  1   7 DAT
M  SLB  1   7   7
M  SDT   7 Text
M  SDD   7    -0.5441   -2.4186    DA    ALL  1       5
M  SED   7 3
M  STY  1   8 DAT
M  SLB  1   8   8
M  SDT   8 Text
M  SDD   8     6.2288   -2.4840    DA    ALL  1       5
M  SED   8 4
M  END
>  <MOL_ID>
molbank-2022-M1498-s002-mod

>  <DOI>
10.3390/M1498

$$$$

File : molbank-2022-M1497-s002.mol

 20 21  0  0  0  0  0  0  0  0999 V2000
   13.7648  -12.8790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7648  -13.3853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2462  -13.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5438  -13.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2462  -12.7226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4027  -12.2411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9822  -13.3853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9822  -13.8915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4206  -14.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4206  -14.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8590  -14.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1566  -15.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6381  -15.1571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6381  -14.6509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1566  -14.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0002  -14.0130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0002  -15.7950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4206  -15.1571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9822  -12.8790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4027  -14.0232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  5  6  2  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 11  1  0
 15 16  2  0
 12 17  2  0
 11 18  1  0
 19  4  1  0
  3 20  2  0
M  END
>  <MOL_ID>
molbank-2022-M1497-s002

>  <DOI>
10.3390/M1497

$$$$

File : molbank-2022-M1497-s002-mod.mol

 20 21  0  0  0  0  0  0  0  0999 V2000
   -1.0440    0.7221    3.1046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1275    0.7112    2.4924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1347    1.4337    1.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7348    2.0192    1.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0858    1.4551    2.5232 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0497    1.6302    2.9107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0187    1.5258    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7182   -0.4975   -1.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7390   -2.0273   -1.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4551   -2.5207   -2.5240 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8060   -1.9567   -3.7780 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7630   -1.2241   -4.3599 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8466   -1.2124   -3.7480 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8550   -1.9353   -2.6207 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7757   -2.0889   -1.8469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3292   -2.1324   -4.1659 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4949   -4.0496   -2.5661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7746    3.5481    1.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0557    1.5879    0.5925 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  5  6  2  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 11  1  0
 15 16  2  0
 12 17  2  0
 11 18  1  0
 19  4  1  0
  3 20  2  0
M  END
>  <MOL_ID>
molbank-2022-M1497-s002-mod

>  <DOI>
10.3390/M1497

$$$$

File : molbank-2022-M1496-s002.mol

 49 54  0  0  0  0  0  0  0  0999 V2000
    2.5388    6.4627    6.8126 Pd     0
    3.1784   -0.6582    4.5305 Br     0
   -0.4423    4.8494    4.5317 O      0
    1.4770    5.0531    5.7968 N      0
    1.2692    7.6745    5.7727 N      0
    3.1023    3.4573    4.9881 C      0
    3.6889    4.1806    4.8011 H      0
    0.2260    6.9972    5.2454 C      0
    0.3632    5.5046    5.1911 C      0
    0.3030    9.7069    4.9671 C      0
    0.3708   10.6460    4.8445 H      0
    1.8467    3.7099    5.5322 C      0
    1.3161    9.0089    5.6005 C      0
    2.0698    9.4877    5.9248 H      0
    3.5030    2.1587    4.7166 C      0
    4.3647    1.9874    4.3548 H      0
    0.9867    2.6422    5.8004 C      0
    0.1308    2.8083    6.1769 H      0
   -0.8124    9.0193    4.5129 C      0
   -1.5421    9.4837    4.1208 H      0
    1.3784    1.3356    5.5189 C      0
    0.7931    0.6080    5.6945 H      0
   -0.8402    7.6350    4.6435 C      0
   -1.5823    7.1361    4.3230 H      0
    2.6336    1.1142    4.9791 C      0
    1.8993   13.5835    9.0947 Br     0
    5.5200    8.0759    9.0935 O      0
    3.6007    7.8722    7.8284 N      0
    3.8085    5.2508    7.8525 N      0
    1.9754    9.4680    8.6372 C      0
    1.3887    8.7447    8.8241 H      0
    4.8517    5.9281    8.3798 C      0
    4.7145    7.4207    8.4341 C      0
    4.7747    3.2184    8.6581 C      0
    4.7068    2.2793    8.7807 H      0
    3.2310    9.2154    8.0930 C      0
    3.7616    3.9164    8.0247 C      0
    3.0079    3.4376    7.7004 H      0
    1.5746   10.7666    8.9086 C      0
    0.7130   10.9379    9.2704 H      0
    4.0910   10.2831    7.8248 C      0
    4.9469   10.1170    7.4483 H      0
    5.8901    3.9060    9.1123 C      0
    6.6198    3.4416    9.5044 H      0
    3.6993   11.5897    8.1063 C      0
    4.2846   12.3173    7.9307 H      0
    5.9179    5.2903    8.9817 C      0
    6.6600    5.7892    9.3022 H      0
    2.4441   11.8111    8.6461 C      0
  1  4  1
  1  5  1
  1 28  1
  1 29  1
  2 25  1
  3  9  1
  4  9  1
  4 12  1
  5  8  1
  5 13  1
  6  7  1
  6 12  1
  6 15  1
  8  9  1
  8 23  1
 10 11  1
 10 13  1
 10 19  1
 12 17  1
 13 14  1
 15 16  1
 15 25  1
 17 18  1
 17 21  1
 19 20  1
 19 23  1
 21 22  1
 21 25  1
 23 24  1
 26 49  1
 27 33  1
 28 33  1
 28 36  1
 29 32  1
 29 37  1
 30 31  1
 30 36  1
 30 39  1
 32 33  1
 32 47  1
 34 35  1
 34 37  1
 34 43  1
 36 41  1
 37 38  1
 39 40  1
 39 49  1
 41 42  1
 41 45  1
 43 44  1
 43 47  1
 45 46  1
 45 49  1
 47 48  1
M  END
>  <MOL_ID>
molbank-2022-M1496-s002

>  <DOI>
10.3390/M1496

$$$$

File : molbank-2022-M1496-s002-mod.mol

 49 54  0  0  0  0  0  0  0  0999 V2000
   -2.9549    1.7594   -2.4405 Pd     0
   -2.5092    7.8087   -2.3071 Br     0
   -3.8393    2.8379   -5.3952 O      0
   -2.5210    3.2360   -3.4334 N      0
   -3.0681    0.4694   -3.7191 N      0
   -3.5177    4.8268   -1.8608 C      0
   -3.7287    4.0176   -1.1618 H      0
   -2.2388    1.1553   -4.7698 C      0
   -2.5453    2.6424   -4.8212 C      0
   -2.4829   -1.6896   -4.6380 C      0
   -1.9796   -2.6336   -4.4295 H      0
   -3.5403    4.2841   -3.2911 C      0
   -2.4052   -0.7914   -3.3945 C      0
   -1.3625   -0.6055   -3.1371 H      0
   -4.5793    5.9186   -1.7127 C      0
   -5.5629    5.5004   -1.9271 H      0
   -3.2441    5.4201   -4.2724 C      0
   -2.2606    5.8382   -4.0579 H      0
   -1.8175   -1.0212   -5.8399 C      0
   -0.7449   -0.9463   -5.6611 H      0
   -4.3058    6.5118   -4.1242 C      0
   -5.2893    6.0937   -4.3387 H      0
   -2.3935    0.3870   -6.0651 C      0
   -3.4484    0.3173   -6.3303 H      0
   -4.2831    7.0545   -2.6939 C      0
   -9.5888   -0.9219   -3.3918 Br     0
   -4.2131    0.2912    0.1934 O      0
   -4.5028    1.9767   -1.4861 N      0
   -1.7521    1.3953   -1.1239 N      0
   -6.7263    1.0915   -0.9667 C      0
   -6.4112    0.8736    0.0537 H      0
   -2.5224    1.9928    0.0215 C      0
   -4.0037    1.6753   -0.0935 C      0
    0.3290    1.7932    0.0419 C      0
    0.5285    0.7222    0.0759 H      0
   -5.5198    1.0021   -1.9032 C      0
   -0.4844    2.1148   -1.2205 C      0
   -0.6711    3.1872   -1.2770 H      0
   -7.7855    0.0765   -1.4012 C      0
   -7.3653   -0.9283   -1.3575 H      0
   -5.9621    1.3081   -3.3356 C      0
   -6.3823    2.3129   -3.3793 H      0
   -0.4321    2.2019    1.3021 C      0
    0.1146    1.8568    2.1797 H      0
   -7.0213    0.2930   -3.7700 C      0
   -6.6011   -0.7118   -3.7263 H      0
   -1.8402    1.5857    1.3098 C      0
   -2.4047    1.9628    2.1626 H      0
   -8.2279    0.3824   -2.8335 C      0
  1  4  1
  1  5  1
  1 28  1
  1 29  1
  2 25  1
  3  9  1
  4  9  1
  4 12  1
  5  8  1
  5 13  1
  6  7  1
  6 12  1
  6 15  1
  8  9  1
  8 23  1
 10 11  1
 10 13  1
 10 19  1
 12 17  1
 13 14  1
 15 16  1
 15 25  1
 17 18  1
 17 21  1
 19 20  1
 19 23  1
 21 22  1
 21 25  1
 23 24  1
 26 49  1
 27 33  1
 28 33  1
 28 36  1
 29 32  1
 29 37  1
 30 31  1
 30 36  1
 30 39  1
 32 33  1
 32 47  1
 34 35  1
 34 37  1
 34 43  1
 36 41  1
 37 38  1
 39 40  1
 39 49  1
 41 42  1
 41 45  1
 43 44  1
 43 47  1
 45 46  1
 45 49  1
 47 48  1
M  END
>  <MOL_ID>
molbank-2022-M1496-s002-mod

>  <DOI>
10.3390/M1496

$$$$

File : molbank-2022-M1495-s002.mol

 26 26  0  0  0  0  0  0  0  0999 V2000
    0.0894   -1.0408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0894   -1.8658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8038   -2.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5183   -1.8658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5183   -1.0408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8038   -0.6283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8038    0.1967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1999   -1.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9883   -1.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2897   -0.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8772    0.2201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0614    0.3430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4567   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6251   -0.6283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7113    0.1922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5183    0.3637    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9307   -0.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3788   -0.9639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6336   -1.7485    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4406   -1.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9926   -1.3069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7377   -0.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2897    0.0908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9270    1.5693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1868    2.2784    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1022    1.6768    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  1  6
  5  8  1  1
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  5 13  1  6
  1 14  1  1
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 14  1  0
 19 18  1  0
 20 19  2  0
 21 20  1  0
 22 21  2  0
 17 22  1  0
 22 23  1  0
M  END
>  <MOL_ID>
molbank-2022-M1495-s002

>  <DOI>
10.3390/M1495

$$$$

File : molbank-2022-M1495-s002-mod.mol

 26 26  0  0  0  0  0  0  0  0999 V2000
    1.4223    1.6155   -0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6695    3.1162   -0.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1502    3.8585    1.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3495    3.6008    1.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5910    2.0975    1.3968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0772    1.3589    0.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7679    1.8330   -1.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1869    1.6130    2.6250 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    2.7088    3.6678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9434    2.9906    4.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2092    2.2208    3.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6883    2.6175    2.6418 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0765    1.8377    1.5727 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1295    1.1335    1.1862 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0040    1.8481    1.9495 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4426    1.1125    2.9294 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8867   -0.1203    2.8515 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0376   -0.1217    1.7322 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3651   -1.2285    1.4329 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4902   -2.3102    2.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2759   -2.3570    3.2328 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9872   -1.2996    3.6095 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8075   -1.3581    4.7225 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8075    8.8585    9.7225 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8075   13.8585   14.7225 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   18.8075   18.8585   19.7225 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  5 13  1  0
  1 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 14  1  0
 19 18  1  0
 20 19  2  0
 21 20  1  0
 22 21  2  0
 17 22  1  0
 22 23  1  0
M  END
>  <MOL_ID>
molbank-2022-M1495-s002-mod

>  <DOI>
10.3390/M1495

$$$$

File : molbank-2022-M1494-s002.mol

 15 16  0  0  1  0  0  0  0  0999 V2000
   -0.9353    0.3151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7603    0.3151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0152   -0.4696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3478   -0.9545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6803   -0.4696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1043   -0.7245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0795    0.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7174   -0.1725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3007   -0.7558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6350    0.4535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0152   -0.3433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4319    0.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1299    0.5420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8444    0.9545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5891   -0.9236    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  5  6  1  1
  6  8  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
  9 11  1  0
 10 12  1  0
 12 11  1  0
  8 13  1  0
 12 14  1  0
 14 13  1  0
M  CHG  1  15  -1
M  END
>  <MOL_ID>
molbank-2022-M1494-s002

>  <DOI>
10.3390/M1494

$$$$

File : molbank-2022-M1494-s002-mod.mol

 15 16  0  0  1  0  0  0  0  0999 V2000
   -0.4000    4.0310   -0.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6369    4.4072   -1.7710 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7463    4.8424   -2.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7199    4.1673   -1.4046 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1064    4.2704   -0.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6769    3.1971    0.8736 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0528    4.5205    1.9107 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1632    3.3545    0.9648 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4245    1.9181    1.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3755    4.1796    3.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3068    1.7942    2.8430 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2317    2.9126    3.3605 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6639    3.3735    0.9434 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3097    3.1371    2.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3097    9.8424    8.3665 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  5  6  1  0
  6  8  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
  9 11  1  0
 10 12  1  0
 12 11  1  0
  8 13  1  0
 12 14  1  0
 14 13  1  0
M  CHG  1  15  -1
M  END
>  <MOL_ID>
molbank-2022-M1494-s002-mod

>  <DOI>
10.3390/M1494

$$$$

File : molbank-2022-M1493-s002.mol

 32 35  0  0  0  0  0  0  0  0999 V2000
   -1.7861    2.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    1.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    2.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    2.6805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.0306    0.0000 S   0  3  0  0  0  0  0  0  0  0  0  0
    1.0717    1.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    2.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    2.6805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    1.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    1.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    2.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    2.6805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150    1.0306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295    1.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150    0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005    1.0306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2150    1.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9295    1.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9295    0.2056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2150   -0.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005    0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005   -0.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005   -1.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150   -1.4444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295   -1.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295   -0.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150   -2.2693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9271   -2.6805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5030   -2.6805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6515   -0.0292    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
 29 30  2  0
 29 31  1  0
 26 29  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
  2 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 18  1  0
 17 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 17  1  0
M  CHG  2   7   1  32  -1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  29  30  31
M  SBL   1  1   3
M  SMT   1 CO2H
M  SBV   1   3    0.0000    0.8250
M  END
>  <MOL_ID>
molbank-2022-M1493-s002

>  <DOI>
10.3390/M1493

$$$$

File : molbank-2022-M1493-s002-mod.mol

 32 35  0  0  0  0  0  0  0  0999 V2000
   -2.0100   -3.9481   -3.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0451   -4.8736   -2.6637 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1266   -4.4461   -2.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3288   -3.0872   -1.8924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6747   -2.1008   -2.3319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8514   -2.6122   -2.9372 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7479   -2.4284   -1.1603 S   0  3  0  0  0  0  0  0  0  0  0  0
    1.6849   -0.7032   -1.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4680   -0.0920   -1.6627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5045   -0.8074   -2.1791 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6977    0.0733   -0.5597 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5518    1.4488   -0.5577 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3994    2.0462   -1.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3877    1.3245   -1.6258 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5578    2.2480   -0.0218 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7071    1.6304    0.6446 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4718    3.6326   -0.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2682   -6.2349   -2.8476 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5650   -6.4731   -3.4980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7428   -7.9751   -3.7347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6275   -8.6660   -2.4878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3764   -8.4568   -1.8273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1847   -6.9596   -1.5713 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9793    4.2831   -1.2407 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8961    5.6482   -1.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3008    6.3872   -0.3122 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7921    5.7307    0.8130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8734    4.3649    0.9031 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2092    7.8546   -0.4154 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6513    8.4237   -1.3939 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6353    8.5653    0.5753 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7071   13.5653    5.9031 Cl  0  5  0  0  0  0  0  0  0  0  0  0
 29 30  2  0
 29 31  1  0
 26 29  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
  2 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 18  1  0
 17 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 17  1  0
M  CHG  2   7   1  32  -1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  29  30  31
M  SBL   1  1   3
M  SMT   1 CO2H
M  SBV   1   3    0.0000    0.8250
M  END
>  <MOL_ID>
molbank-2022-M1493-s002-mod

>  <DOI>
10.3390/M1493

$$$$

File : molbank-2022-M1492-s003.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 20 2 0 0
M  V30 BEGIN ATOM
M  V30 1 C -2.070582 0.497436 0.000000 0
M  V30 2 C -2.070582 -0.327564 0.000000 0
M  V30 3 C -1.356111 -0.740064 0.000000 0
M  V30 4 C -0.641640 -0.327564 0.000000 0
M  V30 5 C -0.641640 0.497436 0.000000 0
M  V30 6 C -1.356111 0.909936 0.000000 0
M  V30 7 C 0.070351 -0.738632 0.000000 0
M  V30 8 C 0.156587 -1.559113 0.000000 0
M  V30 9 C 0.963558 -1.730640 0.000000 0
M  V30 10 C 1.376058 -1.016169 0.000000 0
M  V30 11 O 0.824025 -0.403074 0.000000 0
M  V30 12 C 2.193691 -0.930232 0.000000 0
M  V30 13 O 2.528083 -0.179174 0.000000 0
M  V30 14 F -1.356111 -1.562200 0.000000 0
M  V30 15 N -2.782572 0.908504 0.000000 0 CHG=1
M  V30 16 O -2.782572 1.730640 0.000000 0
M  V30 17 O -3.494562 0.497436 0.000000 0 CHG=-1
M  V30 18 O 2.676930 -1.595354 0.000000 0
M  V30 19 C 3.494562 -1.509418 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 2 3 4
M  V30 4 1 4 5
M  V30 5 2 5 6
M  V30 6 1 6 1
M  V30 7 1 4 7
M  V30 8 2 7 8
M  V30 9 1 8 9
M  V30 10 2 9 10
M  V30 11 1 10 11
M  V30 12 1 11 7
M  V30 13 1 10 12
M  V30 14 2 12 13
M  V30 15 1 3 14
M  V30 16 1 1 15
M  V30 17 2 15 16
M  V30 18 1 15 17
M  V30 19 1 12 18
M  V30 20 1 18 19
M  V30 END BOND
M  V30 BEGIN SGROUP
M  V30 1 SUP 1 ATOMS=(3 15 16 17) XBONDS=(1 16) LABEL=^NO2 CSTATE=(4 16 -
M  V30 0.711990 -0.411068 0) SAP=(4 15 1 Ar)
M  V30 2 SUP 2 ATOMS=(2 18 19) XBONDS=(1 19) LABEL=OCH3 CSTATE=(4 19 -
M  V30 -0.483240 0.665122 0) SAP=(4 18 12 Al)
M  V30 END SGROUP
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2022-M1492-s003

>  <DOI>
10.3390/M1492

$$$$

File : molbank-2022-M1492-s003-mod.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 20 2 0 0
M  V30 BEGIN ATOM
M  V30 1 C -2.070582 0.497436 0.000000 0
M  V30 2 C -2.070582 -0.327564 0.000000 0
M  V30 3 C -1.356111 -0.740064 0.000000 0
M  V30 4 C -0.641640 -0.327564 0.000000 0
M  V30 5 C -0.641640 0.497436 0.000000 0
M  V30 6 C -1.356111 0.909936 0.000000 0
M  V30 7 C 0.070351 -0.738632 0.000000 0
M  V30 8 C 0.156587 -1.559113 0.000000 0
M  V30 9 C 0.963558 -1.730640 0.000000 0
M  V30 10 C 1.376058 -1.016169 0.000000 0
M  V30 11 O 0.824025 -0.403074 0.000000 0
M  V30 12 C 2.193691 -0.930232 0.000000 0
M  V30 13 O 2.528083 -0.179174 0.000000 0
M  V30 14 F -1.356111 -1.562200 0.000000 0
M  V30 15 N -2.782572 0.908504 0.000000 0 CHG=1
M  V30 16 O -2.782572 1.730640 0.000000 0
M  V30 17 O -3.494562 0.497436 0.000000 0 CHG=-1
M  V30 18 O 2.676930 -1.595354 0.000000 0
M  V30 19 C 3.494562 -1.509418 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 2 3 4
M  V30 4 1 4 5
M  V30 5 2 5 6
M  V30 6 1 6 1
M  V30 7 1 4 7
M  V30 8 2 7 8
M  V30 9 1 8 9
M  V30 10 2 9 10
M  V30 11 1 10 11
M  V30 12 1 11 7
M  V30 13 1 10 12
M  V30 14 2 12 13
M  V30 15 1 3 14
M  V30 16 1 1 15
M  V30 17 2 15 16
M  V30 18 1 15 17
M  V30 19 1 12 18
M  V30 20 1 18 19
M  V30 END BOND
M  V30 BEGIN SGROUP
M  V30 1 SUP 1 ATOMS=(3 15 16 17) XBONDS=(1 16) LABEL=^NO2 CSTATE=(4 16 -
M  V30 0.711990 -0.411068 0) SAP=(4 15 1 Ar)
M  V30 2 SUP 2 ATOMS=(2 18 19) XBONDS=(1 19) LABEL=OCH3 CSTATE=(4 19 -
M  V30 -0.483240 0.665122 0) SAP=(4 18 12 Al)
M  V30 END SGROUP
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2022-M1492-s003-mod

>  <DOI>
10.3390/M1492

$$$$

File : molbank-2022-M1492-s002.mol

 19 20  0  0  0  0  0  0  0  0999 V2000
   -2.0706    0.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0706   -0.3276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3561   -0.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6416   -0.3276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6416    0.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3561    0.9099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0704   -0.7386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1566   -1.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9636   -1.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3761   -1.0162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8240   -0.4031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1937   -0.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5281   -0.1792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3561   -1.5622    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7826    0.9085    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.7826    1.7306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4946    0.4974    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.6769   -1.5954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4946   -1.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  7  1  0
 10 12  1  0
 12 13  2  0
  3 14  1  0
  1 15  1  0
 15 16  2  0
 15 17  1  0
 12 18  1  0
 18 19  1  0
M  CHG  2  15   1  17  -1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  15  16  17
M  SBL   1  1  16
M  SMT   1 ^NO2
M  SBV   1  16    0.7120   -0.4111
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  18  19
M  SBL   2  1  19
M  SMT   2 OCH3
M  SBV   2  19   -0.4832    0.6651
M  END
>  <MOL_ID>
molbank-2022-M1492-s002

>  <DOI>
10.3390/M1492

$$$$

File : molbank-2022-M1492-s002-mod.mol

 19 20  0  0  0  0  0  0  0  0999 V2000
   -3.1805    6.6407    0.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4167    5.6382   -0.8569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6128    4.5139   -0.8808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5670    4.3879    0.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3366    5.4056    0.9675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436    6.5238    0.9753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7071    3.1880    0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1456    1.8941    0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0126    1.0758    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0830    1.9133    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6362    3.1874    0.0126 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4844    1.4945   -0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7655    0.3108   -0.0204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8401    3.5374   -1.7863 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0413    7.8448    0.0812 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.8362    8.7296    0.8928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9546    7.9509   -0.7177 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.4655    2.4209   -0.0170 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8113    1.9407   -0.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  7  1  0
 10 12  1  0
 12 13  2  0
  3 14  1  0
  1 15  1  0
 15 16  2  0
 15 17  1  0
 12 18  1  0
 18 19  1  0
M  CHG  2  15   1  17  -1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  15  16  17
M  SBL   1  1  16
M  SMT   1 ^NO2
M  SBV   1  16    0.7120   -0.4111
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  18  19
M  SBL   2  1  19
M  SMT   2 OCH3
M  SBV   2  19   -0.4832    0.6651
M  END
>  <MOL_ID>
molbank-2022-M1492-s002-mod

>  <DOI>
10.3390/M1492

$$$$

File : molbank-2022-M1491-s002.mol

 22 24  0  0  0  0  0  0  0  0999 V2000
   10.9926   -4.0857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6681   -3.6957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6681   -5.2557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3436   -4.0857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0191   -5.2557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3436   -4.8657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6946   -4.0857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6946   -4.8657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3702   -5.2555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0191   -3.6957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0188   -2.9157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9926   -4.8657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3172   -5.2560    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6416   -4.8663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9662   -5.2565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2906   -4.8668    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.9025   -4.9401    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7711   -6.1953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6152   -5.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5340   -6.0328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3808   -5.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6051   -5.4388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  4  2  0
  6  3  2  0
  3 12  1  0
 12  1  2  0
  4 10  1  0
  7  8  1  0
  8  5  1  0
  5  6  1  0
  6  4  1  0
 10  7  2  0
  8  9  2  0
 10 11  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 19  1  0
 20 18  1  0
 21 17  1  0
 17 19  1  0
 18 21  2  0
 19 20  2  0
 21 22  1  0
M  END
>  <MOL_ID>
molbank-2022-M1491-s002

>  <DOI>
10.3390/M1491

$$$$

File : molbank-2022-M1491-s002-mod.mol

 22 24  0  0  0  0  0  0  0  0999 V2000
    2.3936    0.0105   -0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2231   -0.6893   -0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1799    2.1012    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1974    2.0601    0.0302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0170    1.4042    0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4205   -0.0087    0.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3660    1.3994    0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4060    2.0334    0.0456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2685   -0.7301    0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -2.2368    0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3822    1.4065   -0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9046    2.2936   -0.0221 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1469    0.9719   -0.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5472    1.5882   -0.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7867    0.2694   -0.0701 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.9127    0.6139   -0.0911 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.4735    3.0625   -0.0800 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2606    1.2349   -0.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3276    2.5363   -0.0722 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5013    2.2777   -0.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9456    2.7076   -0.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  4  2  0
  6  3  2  0
  3 12  1  0
 12  1  2  0
  4 10  1  0
  7  8  1  0
  8  5  1  0
  5  6  1  0
  6  4  1  0
 10  7  2  0
  8  9  2  0
 10 11  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 19  1  0
 20 18  1  0
 21 17  1  0
 17 19  1  0
 18 21  2  0
 19 20  2  0
 21 22  1  0
M  END
>  <MOL_ID>
molbank-2022-M1491-s002-mod

>  <DOI>
10.3390/M1491

$$$$

File : molbank-2022-M1490-s003.mol

 22 24  0  0  0  0  0  0  0  0999 V2000
   -1.7628    2.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4658    1.8483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2725    1.0463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4500    0.9823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1350    1.7448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8222    0.4471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1191    0.8788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3125    1.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6721    0.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2700    1.2137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0767    2.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2854    2.2493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6086   -0.3498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1883   -0.5633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4018   -1.3602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1987   -1.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4122   -2.3706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2091   -2.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7716    0.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5685   -0.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6746    2.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4658    2.3506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  5  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  8  1  0
  6 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 14 19  1  0
 19 20  1  0
 11 21  1  0
 21 22  2  0
M  END
>  <MOL_ID>
molbank-2022-M1490-s003

>  <DOI>
10.3390/M1490

$$$$

File : molbank-2022-M1490-s003-mod.mol

 22 24  0  0  0  0  0  0  0  0999 V2000
   -0.6738    1.0675   -0.8654 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0256    0.5953    0.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8218    1.2064    1.5671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2256    1.4606    0.9814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1732    0.9841   -0.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4269    2.9185    0.8439 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0463    3.1670   -0.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9335    2.0587   -1.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7230    4.3098   -0.8175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2679    4.3289   -2.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1393    3.2172   -2.9592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4621    2.0790   -2.5026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2269    3.4467    1.9570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4395    3.3085    3.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3170    3.7471    4.4357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5818    3.4778    5.7502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5088    3.7909    6.9264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7737    3.5216    8.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1914    4.1914    3.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6098    5.6599    3.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7094    3.2453   -4.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2950    4.2332   -4.7020 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  5  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  8  1  0
  6 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 14 19  1  0
 19 20  1  0
 11 21  1  0
 21 22  2  0
M  END
>  <MOL_ID>
molbank-2022-M1490-s003-mod

>  <DOI>
10.3390/M1490

$$$$

File : molbank-2022-M1490-s002.mol

 26 28  0  0  0  0  0  0  0  0999 V2000
   -2.3597    1.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0627    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8694    0.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0469    0.5316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7319    1.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4190   -0.0036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7160    0.4281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9093    1.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0752    0.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6731    0.7630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4798    1.5650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3114    1.7986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2055   -0.8005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4086   -1.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1951   -1.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6018   -2.0244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8153   -2.8213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6122   -3.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1747   -0.4306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9716   -0.6441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0777    2.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8690    1.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0623    1.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2550    0.2986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4669    2.4683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0627    3.0348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  3  0
 22 23  1  0
 25 26  3  0
 22 25  1  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  5  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  8  1  0
  6 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 14 19  1  0
 19 20  1  0
 11 21  1  0
 21 22  2  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  23  24
M  SBL   1  1   2
M  SMT   1 CN
M  SBV   1   2   -0.1933    0.8020
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  25  26
M  SBL   2  1   4
M  SMT   2 CN
M  SBV   2   4   -0.5979   -0.5684
M  END
>  <MOL_ID>
molbank-2022-M1490-s002

>  <DOI>
10.3390/M1490

$$$$

File : molbank-2022-M1490-s002-mod.mol

 26 28  0  0  0  0  0  0  0  0999 V2000
   -0.9423    1.4788   -1.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1290    0.7456   -0.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8623    1.0865    1.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3125    1.4442    0.8903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4016    1.2993   -0.6548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5137    2.8947    1.0910 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2426    3.3940    0.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2196    2.5004   -1.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9484    4.5966   -0.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6110    4.8901   -1.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5706    3.9879   -2.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8623    2.7850   -2.2483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2025    3.1599    2.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2911    2.7698    3.5266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0491    2.9377    4.8450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1978    2.3962    5.9952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0054    2.4442    7.2938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1541    1.9027    8.4440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0546    3.6708    3.5308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4881    5.1310    3.6755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2619    4.2998   -3.6361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4097    5.6108   -4.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2157    5.9268   -5.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8551    6.1774   -6.0790 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7574    6.6574   -3.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2400    7.4877   -2.7281 N   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  3  0
 22 23  1  0
 25 26  3  0
 22 25  1  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  5  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  8  1  0
  6 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 14 19  1  0
 19 20  1  0
 11 21  1  0
 21 22  2  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  23  24
M  SBL   1  1   2
M  SMT   1 CN
M  SBV   1   2   -0.1933    0.8020
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  25  26
M  SBL   2  1   4
M  SMT   2 CN
M  SBV   2   4   -0.5979   -0.5684
M  END
>  <MOL_ID>
molbank-2022-M1490-s002-mod

>  <DOI>
10.3390/M1490

$$$$

File : molbank-2022-M1489-s002.mol

 21 24  0  0  0  0  0  0  0  0999 V2000
    4.3250   -4.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0005   -3.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6760   -4.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3516   -3.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0271   -4.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7026   -3.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3781   -4.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3781   -4.9892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9576   -5.5110    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.6405   -6.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8646   -6.1421    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7026   -5.3791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0271   -4.9892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3516   -5.3791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6760   -4.9892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0005   -5.3791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3250   -4.9892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0305   -6.8990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4204   -7.5746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7023   -3.0392    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.3512   -3.0392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17  1  2  0
 15  3  1  0
 13  5  2  0
  8 12  2  0
 10 18  1  0
 18 19  3  0
  6 20  1  0
  4 21  2  0
M  END
>  <MOL_ID>
molbank-2022-M1489-s002

>  <DOI>
10.3390/M1489

$$$$

File : molbank-2022-M1489-s002-mod.mol

 21 24  0  0  0  0  0  0  0  0999 V2000
   -4.7993    0.9131    0.9235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7389    1.7477    0.6429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4956    1.1998    0.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3352    2.0656    0.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0169    1.3965    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1617    2.1564    0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3947    1.5621   -0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4388    0.1626   -0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8347   -0.8962   -0.0150 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7759   -2.3034   -0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5343   -1.9317   -0.0076 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2752   -0.6361   -0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1230   -0.7334   -0.0058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3205   -0.1928    0.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4044   -1.0157    0.5878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6291   -0.4629    0.8961 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2229   -3.6639   -0.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5774   -4.7431   -0.0210 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0545    3.8891    0.0035 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4577    3.2580   -0.1804 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17  1  2  0
 15  3  1  0
 13  5  2  0
  8 12  2  0
 10 18  1  0
 18 19  3  0
  6 20  1  0
  4 21  2  0
M  END
>  <MOL_ID>
molbank-2022-M1489-s002-mod

>  <DOI>
10.3390/M1489

$$$$

File : molbank-2022-M1488-s002.mol

 26 29  0  0  0  0  0  0  0  0999 V2000
    3.1080   -2.7805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7835   -2.3905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7835   -3.9505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1080   -3.5605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4590   -2.7805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2008   -2.5394    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6593   -3.1705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4590   -3.5605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2008   -3.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4419   -4.5433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8108   -1.8639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8548   -2.1143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4393   -3.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8294   -3.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6051   -3.9273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0919   -5.0803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5122   -4.5584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7674   -4.6902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4800   -5.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1109   -4.5487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8236   -4.8658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2743   -6.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5617   -5.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9053   -5.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6180   -5.9583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2488   -5.4994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  5  2  0
  8  3  2  0
  3  4  1  0
  4  1  2  0
  5  6  1  0
  6  7  1  0
  7  9  1  0
  9  8  1  0
  8  5  1  0
  9 10  2  0
  6 11  2  0
  6 12  2  0
  7 13  1  0
 13 14  1  0
 14 15  1  0
 15 18  1  0
 16 17  1  0
 17 14  1  0
 18 16  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 24  1  0
 24 22  2  0
 22 23  1  0
 23 19  2  0
 24 25  1  0
 25 26  1  0
M  END
>  <MOL_ID>
molbank-2022-M1488-s002

>  <DOI>
10.3390/M1488

$$$$

File : molbank-2022-M1488-s002-mod.mol

 26 29  0  0  0  0  0  0  0  0999 V2000
   -1.8919    2.3689    3.5487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8914    1.8589    2.7338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1484    3.0154    1.6075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0124    2.9431    2.9753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0160    1.9287    1.3801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0172    1.4168    0.0098 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9843    1.9137   -1.2599 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1454    2.5042    0.7667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0692    2.4678   -0.6999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9628    2.9257   -1.3849 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1484    2.2295    0.0031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7041    1.7724   -2.6909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3706    0.5000   -3.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1209    0.3318   -4.7356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3276   -0.0457   -4.3060 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8075    0.6111   -3.1671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4410   -0.2315   -5.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6721   -0.8808   -6.5309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9429   -1.3586   -6.8601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1546   -1.9640   -8.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -1.6252   -8.6581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6222   -1.0143   -7.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1066   -2.0990   -8.9815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3197   -2.6955  -10.1828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1985   -2.8016  -11.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  5  2  0
  8  3  2  0
  3  4  1  0
  4  1  2  0
  5  6  1  0
  6  7  1  0
  7  9  1  0
  9  8  1  0
  8  5  1  0
  9 10  2  0
  6 11  2  0
  6 12  2  0
  7 13  1  0
 13 14  1  0
 14 15  1  0
 15 18  1  0
 16 17  1  0
 17 14  1  0
 18 16  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 24  1  0
 24 22  2  0
 22 23  1  0
 23 19  2  0
 24 25  1  0
 25 26  1  0
M  END
>  <MOL_ID>
molbank-2022-M1488-s002-mod

>  <DOI>
10.3390/M1488

$$$$

File : molbank-2022-M1487-s002.mol

108113  0  0  0  0  0  0  0  0  1 V2000
   -8.5569   -1.1440   -0.6035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4449   -2.2793   -1.6668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7332   -0.2150   -0.9637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7943   -2.6818   -2.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0859   -0.9561   -0.9549 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9485   -2.4448   -1.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2472   -0.3137   -0.5751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9245   -1.1139   -0.7541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3623   -1.9899   -2.7172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9859   -1.9671   -2.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1952    0.7363    0.5623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8871    0.6411    1.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7371   -0.1069   -0.8544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6563    0.7770    0.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4287   -0.8930   -1.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2798    0.1090   -0.9895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3335    0.6473    1.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0161    0.5573    0.4550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0014    1.7975    2.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6598    2.4349    1.8718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3760    1.9388    0.4512 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1705   -2.9154   -1.8908 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0574   -1.8789   -3.6102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7418   -4.1680   -2.6800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9504    0.8146   -2.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7948   -1.7716    0.7788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7231   -2.0540    0.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0855   -0.4678    1.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0847    2.8653    2.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6838    3.2190    3.3955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4594    3.5822    0.9727 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    0.1174    1.4649 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2148    0.1115    0.6008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762   -0.3103   -0.5246 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5227    0.6150    1.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7620    1.8514    1.5833 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6815   -0.0525    1.0047 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0777    1.8055    1.8208 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5728    0.7007    1.4767 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8373    2.9150    2.4139 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2533    2.4741    2.7946 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9776    3.6842    3.3968 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2738    3.3443    3.8762 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2653    2.9395    3.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9963    2.5522    1.9194 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7021    2.9657    3.5008 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5878    2.2516    2.4779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9303    1.3713    3.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1125   -3.1765   -1.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7741    0.6128   -0.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5608    0.2027   -1.9786 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5201   -0.8912    0.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7669   -0.4613   -1.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7859   -3.0638   -0.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3128    0.2734   -1.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3793   -2.7831   -3.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5584   -1.0035   -3.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2534   -1.5581   -2.7724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7105   -3.0126   -1.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2701    1.7531    0.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0500    0.5672    1.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8673    1.4554    2.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8501   -0.3430    1.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6663    1.8106    0.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3137   -1.6285   -0.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4304   -1.4262   -2.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3652   -0.3692   -1.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5463    0.9927   -1.6078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5957   -0.3075    1.7686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7359    3.5432    1.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8532    2.1097    2.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2841    1.8734    0.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8491    2.5970   -0.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6743   -3.6659   -1.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3655   -2.2228   -4.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1076   -2.0372   -3.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8879   -0.7986   -3.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7053   -4.2822   -3.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8341   -4.6246   -2.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6479   -4.6756   -2.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4843    0.3571   -2.9661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0393    0.9490   -2.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4810    1.8020   -1.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8416   -2.1384    0.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0948   -2.6222    0.9244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6209   -1.0078    1.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1967   -2.9738    0.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1145   -1.5393    1.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7124   -2.3273    0.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5390   -0.8604    2.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8754   -1.3107    0.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4442    4.0289    3.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4198    2.7021    4.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6377    3.4739    0.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3908    3.1391    0.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6240    4.6597    1.1881 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0588    2.6890    1.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8849    3.7389    1.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2936    3.2627    3.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2044    1.6529    3.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7941    2.1215    1.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1080    4.4784    2.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4044    4.0899    4.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0313    4.0213    3.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7762    2.4521    4.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5125    2.7695    1.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6429    2.2691    2.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2502    1.1988    2.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  1  2  1  0  0  0  0
  1 26  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 49  1  0  0  0  0
  3  5  1  0  0  0  0
  3 50  1  0  0  0  0
  3 51  1  0  0  0  0
  4  6  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5 52  1  0  0  0  0
  5 53  1  0  0  0  0
  6 22  1  0  0  0  0
  6 54  1  0  0  0  0
  7 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 55  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 56  1  0  0  0  0
  9 57  1  0  0  0  0
 10 58  1  0  0  0  0
 10 59  1  0  0  0  0
 11 12  1  0  0  0  0
 11 60  1  0  0  0  0
 11 61  1  0  0  0  0
 12 14  1  0  0  0  0
 12 62  1  0  0  0  0
 12 63  1  0  0  0  0
 13 15  1  0  0  0  0
 13 14  1  0  0  0  0
 13 25  1  0  0  0  0
 14 17  1  0  0  0  0
 14 64  1  0  0  0  0
 15 16  1  0  0  0  0
 15 65  1  0  0  0  0
 15 66  1  0  0  0  0
 16 18  1  0  0  0  0
 16 67  1  0  0  0  0
 16 68  1  0  0  0  0
 17 19  1  0  0  0  0
 17 18  1  0  0  0  0
 17 69  1  0  0  0  0
 18 21  1  0  0  0  0
 18 28  1  0  0  0  0
 19 20  1  0  0  0  0
 19 29  1  0  0  0  0
 19 48  1  0  0  0  0
 20 21  1  0  0  0  0
 20 70  1  0  0  0  0
 20 71  1  0  0  0  0
 21 72  1  0  0  0  0
 21 73  1  0  0  0  0
 22 74  1  0  0  0  0
 23 75  1  0  0  0  0
 23 76  1  0  0  0  0
 23 77  1  0  0  0  0
 24 78  1  0  0  0  0
 24 79  1  0  0  0  0
 24 80  1  0  0  0  0
 25 81  1  0  0  0  0
 25 82  1  0  0  0  0
 25 83  1  0  0  0  0
 26 84  1  0  0  0  0
 26 85  1  0  0  0  0
 26 86  1  0  0  0  0
 27 87  1  0  0  0  0
 27 88  1  0  0  0  0
 27 89  1  0  0  0  0
 28 32  1  0  0  0  0
 28 90  1  0  0  0  0
 28 91  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 92  1  0  0  0  0
 30 93  1  0  0  0  0
 31 94  1  0  0  0  0
 31 95  1  0  0  0  0
 31 96  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 97  1  0  0  0  0
 37 39  2  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 98  1  0  0  0  0
 40 99  1  0  0  0  0
 41 42  1  0  0  0  0
 41100  1  0  0  0  0
 41101  1  0  0  0  0
 42 43  1  0  0  0  0
 42102  1  0  0  0  0
 42103  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46104  1  0  0  0  0
 46105  1  0  0  0  0
 47106  1  0  0  0  0
 47107  1  0  0  0  0
 47108  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2022-M1487-s002

>  <DOI>
10.3390/M1487

$$$$

File : molbank-2022-M1487-s002-mod.mol

108113  0  0  0  0  0  0  0  0  1 V2000
   -2.1854    2.9765   -0.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3025    2.1705   -1.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4850    4.3788   -0.8493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2056    2.8943   -1.9758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2124    5.0775   -1.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6413    4.2746   -2.4760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5984    3.1093    1.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1142    1.8233    1.7467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8133    0.8819   -0.5813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1950    1.0564    0.7961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5618    3.8021    2.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7571    4.2008    3.3032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3749    2.1477    3.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1871    2.9858    4.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1882    0.8854    3.6880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8228    0.0837    4.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2116    2.2328    4.8492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6522    0.9106    5.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5372    2.9556    6.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2653    2.7208    7.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8294    1.2893    6.6631 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4863    4.9598   -3.0238 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0726    3.0623   -1.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1579    2.0679   -3.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8761    3.0034    2.7024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5738    2.2938   -0.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2985    0.8962    2.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8356    0.0438    5.8772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8845    4.4022    6.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0157    5.3015    6.5150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2355    4.8318    5.6132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349   -1.1507    6.5334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2508   -2.0228    6.9984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4356   -1.7915    6.8593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8156   -3.2574    7.6756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6389   -4.2165    8.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5415   -3.6279    7.8921 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8443   -5.1717    8.7178 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5211   -4.7585    8.5079 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2798   -6.4020    9.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6298   -7.6079    8.7018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0846   -8.8929    9.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4678  -10.0373    8.7502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7656  -11.2496    9.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5169  -11.3512   10.1843 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1631  -12.4840    8.6235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6617  -13.7240    9.3683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3798    2.4304    6.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0089    1.8160   -2.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9799    4.9761   -0.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1685    4.2756   -1.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4969    5.1400   -0.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4535    6.0877   -1.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4041    4.1559   -3.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7308    3.7964    0.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0765    0.3939   -1.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6543    0.1765   -0.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0634    0.0399    1.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7930    1.4815    0.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9514    4.7138    1.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3890    3.1679    2.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9215    4.8398    2.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3751    4.8422    3.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4371    3.3920    4.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6328    0.2522    2.9073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0186    1.1729    4.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4447   -0.5442    3.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2510   -0.6331    5.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1393    2.0495    4.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4943    3.4380    6.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5067    2.7814    8.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0558    0.6011    7.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2329    1.2649    6.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2839    5.8432   -3.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4567    2.0812   -0.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8195    3.5892   -1.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8533    3.6364   -0.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7219    1.9673   -3.8682 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9489    2.5753   -3.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5026    1.0791   -2.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4404    3.2067    3.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5056    2.4587    1.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5595    3.9448    2.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4458    1.2126   -0.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1234    2.6361    0.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1301    2.5520   -1.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9238   -0.0609    2.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9248    1.3550    2.8282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8867    0.7369    1.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4518    0.6106    6.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4346   -0.2408    5.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2958    6.3440    6.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0194    5.0004    6.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9583    4.8035    6.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1697    5.8467    5.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5557    4.1560    4.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7188   -4.2112    8.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9822   -6.3730   10.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3643   -6.4874    9.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9274   -7.6370    7.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5453   -7.5226    8.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7871   -8.8638   10.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1692   -8.9782    9.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4586  -12.5460    7.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0765  -12.4316    8.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2259  -14.6169    8.9200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3662  -13.6621   10.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7483  -13.7765    9.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  1  2  1  0  0  0  0
  1 26  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 49  1  0  0  0  0
  3  5  1  0  0  0  0
  3 50  1  0  0  0  0
  3 51  1  0  0  0  0
  4  6  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5 52  1  0  0  0  0
  5 53  1  0  0  0  0
  6 22  1  0  0  0  0
  6 54  1  0  0  0  0
  7 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 55  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 56  1  0  0  0  0
  9 57  1  0  0  0  0
 10 58  1  0  0  0  0
 10 59  1  0  0  0  0
 11 12  1  0  0  0  0
 11 60  1  0  0  0  0
 11 61  1  0  0  0  0
 12 14  1  0  0  0  0
 12 62  1  0  0  0  0
 12 63  1  0  0  0  0
 13 15  1  0  0  0  0
 13 14  1  0  0  0  0
 13 25  1  0  0  0  0
 14 17  1  0  0  0  0
 14 64  1  0  0  0  0
 15 16  1  0  0  0  0
 15 65  1  0  0  0  0
 15 66  1  0  0  0  0
 16 18  1  0  0  0  0
 16 67  1  0  0  0  0
 16 68  1  0  0  0  0
 17 19  1  0  0  0  0
 17 18  1  0  0  0  0
 17 69  1  0  0  0  0
 18 21  1  0  0  0  0
 18 28  1  0  0  0  0
 19 20  1  0  0  0  0
 19 29  1  0  0  0  0
 19 48  1  0  0  0  0
 20 21  1  0  0  0  0
 20 70  1  0  0  0  0
 20 71  1  0  0  0  0
 21 72  1  0  0  0  0
 21 73  1  0  0  0  0
 22 74  1  0  0  0  0
 23 75  1  0  0  0  0
 23 76  1  0  0  0  0
 23 77  1  0  0  0  0
 24 78  1  0  0  0  0
 24 79  1  0  0  0  0
 24 80  1  0  0  0  0
 25 81  1  0  0  0  0
 25 82  1  0  0  0  0
 25 83  1  0  0  0  0
 26 84  1  0  0  0  0
 26 85  1  0  0  0  0
 26 86  1  0  0  0  0
 27 87  1  0  0  0  0
 27 88  1  0  0  0  0
 27 89  1  0  0  0  0
 28 32  1  0  0  0  0
 28 90  1  0  0  0  0
 28 91  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 92  1  0  0  0  0
 30 93  1  0  0  0  0
 31 94  1  0  0  0  0
 31 95  1  0  0  0  0
 31 96  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 97  1  0  0  0  0
 37 39  2  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 98  1  0  0  0  0
 40 99  1  0  0  0  0
 41 42  1  0  0  0  0
 41100  1  0  0  0  0
 41101  1  0  0  0  0
 42 43  1  0  0  0  0
 42102  1  0  0  0  0
 42103  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46104  1  0  0  0  0
 46105  1  0  0  0  0
 47106  1  0  0  0  0
 47107  1  0  0  0  0
 47108  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2022-M1487-s002-mod

>  <DOI>
10.3390/M1487

$$$$

File : molbank-2022-M1486-s002.mol

 50 55  0  0  0  0  0  0  0  0999 V2000
    1.0419   -0.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9771    0.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2360    0.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5710   -0.3133    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9011    0.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1521    0.9541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0761    0.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8173    0.9474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4822    1.4357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4112   -0.3242    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2587    0.1573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0077    0.9432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0219   -0.0760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6322    0.4791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2088   -0.9099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9922   -1.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6086   -0.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4408    0.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6574    0.4474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4291   -0.7099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7684    0.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1576    0.5979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5547    0.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7301    1.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1193    1.6559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3330    1.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8382   -1.4263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4224   -2.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8315   -2.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6565   -2.8591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -3.5755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5974   -2.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1815   -2.8474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6498   -4.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2233    2.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4155    2.3865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1566    3.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6512    3.3372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9101    4.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7179    4.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3059    1.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6767    2.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5003    2.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8712    3.0043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6948    3.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0656    3.7886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1334    1.7706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9413    1.9380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2239    2.9096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5947    3.6466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  2  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9  6  1  0
  7 10  1  0
 10 11  1  0
 11 12  2  0
 12  8  1  0
  3 13  1  0
 13 14  2  0
  1 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19  1  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 22 18  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 22  1  0
 20 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 28 32  1  0
 32 33  1  0
 31 34  1  0
  9 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
  9 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 36 47  1  0
 47 48  1  0
 42 49  1  0
 49 50  1  0
M  END
>  <MOL_ID>
molbank-2022-M1486-s002

>  <DOI>
10.3390/M1486

$$$$

File : molbank-2022-M1486-s002-mod.mol

 50 55  0  0  0  0  0  0  0  0999 V2000
   -4.8201    0.1304   -3.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9038    5.7931   -5.5414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0164    6.7271   -4.5468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1519    6.1798   -3.1196 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6677    4.6926   -3.9356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1682    4.6784   -5.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8941    3.4576   -3.6780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8987    2.6568   -4.7850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7121    3.3747   -5.8505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9719    2.6869   -2.3862 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6186    1.3049   -3.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1945    1.4756   -4.6275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7188    7.9415   -4.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7581    8.7047   -3.7069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6181   -0.9056   -3.9160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8842   -2.0300   -3.5831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3492   -2.0940   -2.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5422   -1.0350   -1.3805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2781    0.0783   -1.7119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5921   -3.1213   -1.7183 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8011   -2.9749   -0.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8220   -1.4224   -0.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7181   -3.4677    0.6615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1983   -3.1449    2.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4608   -1.6536    2.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4272   -1.1075    1.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1701   -2.9850   -2.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9449   -3.4524   -3.5000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3693   -4.9163   -3.6331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2559   -5.3492   -5.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5744   -6.8412   -5.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5373   -3.3169   -3.8542 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3609   -4.2555   -2.9701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4609   -7.2740   -6.6759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8415    3.6609   -7.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7731    4.6940   -6.7120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1194    5.2232   -7.9901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1606    6.3625   -7.6384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6048    6.9767   -8.9248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6460    8.1160   -8.5732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9236    2.5293   -6.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7158    2.1515   -4.9954 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6983    1.0281   -5.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4013    0.5650   -4.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2867   -0.6426   -4.3690 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9896   -1.1058   -3.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7095    4.0385   -5.8289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1292    2.8196   -6.5490 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4896    3.3724   -4.4939 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3935    3.8975   -5.6111 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  2  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9  6  1  0
  7 10  1  0
 10 11  1  0
 11 12  2  0
 12  8  1  0
  3 13  1  0
 13 14  2  0
  1 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19  1  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 22 18  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 22  1  0
 20 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 28 32  1  0
 32 33  1  0
 31 34  1  0
  9 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
  9 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 36 47  1  0
 47 48  1  0
 42 49  1  0
 49 50  1  0
M  END
>  <MOL_ID>
molbank-2022-M1486-s002-mod

>  <DOI>
10.3390/M1486

$$$$

File : molbank-2022-M1484-s003.mol

 24 23  0  0  0  0  0  0  0  0  1 V2000
   11.4636   -8.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6155   -8.1590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3118   -8.1590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7673   -8.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9191   -8.1590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0709   -8.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2227   -8.1590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2227   -6.8290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8927   -6.8290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2227   -5.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5527   -6.8290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8827   -6.8290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2127   -6.8290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5427   -6.8290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8727   -6.8290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8727   -5.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8727   -8.1590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.1763   -5.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0245   -4.8340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4800   -5.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3282   -4.8340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7836   -5.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6318   -4.8340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2027   -6.8290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  3  0  0  0  0
 12 13  1  0  0  0  0
 13 14  3  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 16  1  0  0  0  0
 20 21  1  0  0  0  0
 21 18  1  0  0  0  0
 22 23  1  0  0  0  0
 23 20  1  0  0  0  0
 15 24  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2022-M1484-s003

>  <DOI>
10.3390/M1484

$$$$

File : molbank-2022-M1484-s003-mod.mol

 24 23  0  0  0  0  0  0  0  0  1 V2000
   -1.4126   -2.0635    0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4333   -0.5336    0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8479   -2.5931    0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0187    1.5258    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4167    2.0553   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3960    3.5852    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8313    4.1148   -0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4636    3.7520   -1.2320 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6074    3.5087    1.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8144    5.5810    0.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8008    6.7504    0.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7849    8.1220    0.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7714    9.2914    0.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7544   10.7577    0.5816 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0775   11.1460    1.8975 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0296   11.3237   -0.5122 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3829   13.0584    3.3476 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0598   12.6701    2.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6883   14.9708    4.7977 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3652   14.5825    3.4817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0063   16.8832    6.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6706   16.4949    4.9317 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1898   11.2872    0.5707 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  3  0  0  0  0
 12 13  1  0  0  0  0
 13 14  3  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 16  1  0  0  0  0
 20 21  1  0  0  0  0
 21 18  1  0  0  0  0
 22 23  1  0  0  0  0
 23 20  1  0  0  0  0
 15 24  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2022-M1484-s003-mod

>  <DOI>
10.3390/M1484

$$$$

File : molbank-2022-M1484-s002.mol

 12 11  0  0  0  0  0  0  0  0  1 V2000
   13.1514   -9.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3032   -9.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9996   -9.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4551   -9.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6069   -9.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7587   -9.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9105   -9.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9105   -7.7370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5805   -7.7370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9105   -6.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2405   -7.7370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5705   -7.7370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  3  0  0  0  0
M  END
>  <MOL_ID>
molbank-2022-M1484-s002

>  <DOI>
10.3390/M1484

$$$$

File : molbank-2022-M1484-s002-mod.mol

 12 11  0  0  0  0  0  0  0  0  1 V2000
   -1.4126   -2.0635    0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4333   -0.5336    0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8479   -2.5931    0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0187    1.5258    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4167    2.0553   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3960    3.5852    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8313    4.1148   -0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4636    3.7520   -1.2320 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6074    3.5087    1.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8144    5.5810    0.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8008    6.7504    0.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  3  0  0  0  0
M  END
>  <MOL_ID>
molbank-2022-M1484-s002-mod

>  <DOI>
10.3390/M1484

$$$$

File : molbank-2022-M1485-s004.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 7 6 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Se -1.267487 0.309944 0.000000 0
M  V30 2 Se -0.053738 -0.015917 0.000000 0
M  V30 3 Se 0.835340 0.872289 0.000000 0
M  V30 4 C -2.007108 -0.428952 0.000000 0
M  V30 5 N -2.450881 -0.872289 0.000000 0
M  V30 6 C 1.845053 0.601206 0.000000 0
M  V30 7 N 2.450881 0.438557 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 4 1
M  V30 3 1 2 3
M  V30 4 1 3 6
M  V30 5 3 4 5
M  V30 6 3 6 7
M  V30 END BOND
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2022-M1485-s004

>  <DOI>
10.3390/M1485

$$$$

File : molbank-2022-M1485-s004-mod.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 7 6 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Se -0.024504 1.955722 0.012796 0
M  V30 2 Se 2.285711 2.437519 -0.006675 0
M  V30 3 Se 2.253707 4.797266 0.006303 0
M  V30 4 C  0.002075 -0.004068 0.002017 0
M  V30 5 N  0.017480 -1.139946 -0.004230 0
M  V30 6 C  4.172360 5.197402 -0.009867 0
M  V30 7 N  5.284396 5.429317 -0.019240 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 4 1
M  V30 3 1 2 3
M  V30 4 1 3 6
M  V30 5 3 4 5
M  V30 6 3 6 7
M  V30 END BOND
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2022-M1485-s004-mod

>  <DOI>
10.3390/M1485

$$$$

File : molbank-2022-M1485-s003.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 5 4 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Se -0.000023 0.418208 0.000000 0
M  V30 2 C -0.905412 -0.104552 0.000000 0
M  V30 3 N -1.448645 -0.418208 0.000000 0
M  V30 4 C 0.905394 -0.104502 0.000000 0
M  V30 5 N 1.448645 -0.418127 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 2 1
M  V30 2 1 1 4
M  V30 3 3 2 3
M  V30 4 3 4 5
M  V30 END BOND
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2022-M1485-s003

>  <DOI>
10.3390/M1485

$$$$

File : molbank-2022-M1485-s003-mod.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 5 4 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Se -0.024504 1.955722 0.012796 0
M  V30 2 C  0.002075 -0.004068 0.002017 0
M  V30 3 N  0.017480 -1.139946 -0.004230 0
M  V30 4 C  1.894149 2.355858 -0.003375 0
M  V30 5 N  3.006185 2.587774 -0.012747 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 2 1
M  V30 2 1 1 4
M  V30 3 3 2 3
M  V30 4 3 4 5
M  V30 END BOND
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2022-M1485-s003-mod

>  <DOI>
10.3390/M1485

$$$$

File : molbank-2022-M1485-s002.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 6 5 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Se -0.544189 0.314167 0.000000 0
M  V30 2 Se 0.544189 -0.314167 0.000000 0
M  V30 3 C -1.449578 -0.208593 0.000000 0
M  V30 4 N -1.992810 -0.522249 0.000000 0
M  V30 5 C 1.449577 0.208592 0.000000 0
M  V30 6 N 1.992810 0.522249 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 3 1
M  V30 3 1 2 5
M  V30 4 3 3 4
M  V30 5 3 5 6
M  V30 END BOND
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2022-M1485-s002

>  <DOI>
10.3390/M1485

$$$$

File : molbank-2022-M1485-s002-mod.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 6 5 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Se -0.024504 1.955722 0.012796 0
M  V30 2 Se 2.285711 2.437519 -0.006675 0
M  V30 3 C  0.002075 -0.004068 0.002017 0
M  V30 4 N  0.017480 -1.139946 -0.004230 0
M  V30 5 C  2.259132 4.397309 0.004104 0
M  V30 6 N  2.243727 5.533187 0.010351 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 3 1
M  V30 3 1 2 5
M  V30 4 3 3 4
M  V30 5 3 5 6
M  V30 END BOND
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2022-M1485-s002-mod

>  <DOI>
10.3390/M1485

$$$$

File : molbank-2022-M1483-s002.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C -2.044863 -1.343591 0.000000 0
M  V30 2 C -2.044863 -2.168591 0.000000 0
M  V30 3 C -1.330436 -2.581091 0.000000 0
M  V30 4 C -0.616009 -2.168591 0.000000 0
M  V30 5 C -0.616009 -1.343591 0.000000 0
M  V30 6 C -1.330436 -0.931090 0.000000 0
M  V30 7 C 0.168315 -2.423539 0.000000 0
M  V30 8 C 0.653003 -1.756091 0.000000 0
M  V30 9 C 0.168315 -1.088642 0.000000 0
M  V30 10 O 0.382014 -3.219894 0.000000 0
M  V30 11 C 1.437900 -1.501143 0.000000 0
M  V30 12 N 1.437900 -0.676142 0.000000 0
M  V30 13 N 0.653003 -0.421194 0.000000 0
M  V30 14 C 0.109878 0.376880 0.000000 0
M  V30 15 C 2.105347 -1.985830 0.000000 0
M  V30 16 C 0.468464 1.119875 0.000000 0
M  V30 17 C 0.004303 1.801917 0.000000 0
M  V30 18 C -0.818442 1.740963 0.000000 0
M  V30 19 C -1.177027 0.997968 0.000000 0
M  V30 20 C -0.712867 0.315926 0.000000 0
M  V30 21 C -1.282602 2.423005 0.000000 0
M  V30 22 F -2.105347 2.362051 0.000000 0
M  V30 23 F -1.496127 3.219894 0.000000 0
M  V30 24 F -0.699239 3.006368 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 2 3 4
M  V30 4 1 4 5
M  V30 5 2 5 6
M  V30 6 1 6 1
M  V30 7 1 4 7
M  V30 8 1 7 8
M  V30 9 2 8 9
M  V30 10 1 9 5
M  V30 11 2 7 10
M  V30 12 1 8 11
M  V30 13 2 11 12
M  V30 14 1 12 13
M  V30 15 1 13 9
M  V30 16 1 11 15
M  V30 17 1 13 14
M  V30 18 2 14 16
M  V30 19 1 16 17
M  V30 20 2 17 18
M  V30 21 1 18 19
M  V30 22 2 19 20
M  V30 23 1 20 14
M  V30 24 1 18 21
M  V30 25 1 21 22
M  V30 26 1 21 23
M  V30 27 1 21 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2022-M1483-s002

>  <DOI>
10.3390/M1483

$$$$

File : molbank-2022-M1483-s002-mod.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C  2.103521 5.590724 0.010256 0
M  V30 2 C  0.800829 6.046387 0.024854 0
M  V30 3 C  -0.254828 5.145756 0.030634 0
M  V30 4 C  -0.000106 3.782952 0.021713 0
M  V30 5 C  1.326679 3.316050 0.006809 0
M  V30 6 C  2.372041 4.229662 0.001200 0
M  V30 7 C  -0.890556 2.594939 0.019473 0
M  V30 8 C  -0.016994 1.401981 0.009750 0
M  V30 9 C  1.304182 1.834199 -0.000543 0
M  V30 10 O  -2.104905 2.601693 0.023580 0
M  V30 11 C  0.002075 -0.004068 0.002017 0
M  V30 12 N  1.250176 -0.396119 -0.012016 0
M  V30 13 N  2.082930 0.728684 -0.013927 0
M  V30 14 C  3.481763 0.712215 -0.027382 0
M  V30 15 C  -1.206645 -0.904067 0.008735 0
M  V30 16 C  4.172802 -0.284083 0.650670 0
M  V30 17 C  5.553598 -0.297657 0.634946 0
M  V30 18 C  6.248469 0.679351 -0.054404 0
M  V30 19 C  5.563662 1.672615 -0.730465 0
M  V30 20 C  4.182805 1.688806 -0.723593 0
M  V30 21 C  7.755301 0.661881 -0.068505 0
M  V30 22 F  8.202728 -0.094884 -1.156769 0
M  V30 23 F  8.235803 1.970888 -0.181733 0
M  V30 24 F  8.226217 0.093422 1.119894 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 6 1 6 1
M  V30 2 1 2 3
M  V30 3 2 3 4
M  V30 4 1 4 5
M  V30 7 1 4 7
M  V30 5 2 5 6
M  V30 10 1 9 5
M  V30 8 1 7 8
M  V30 11 2 7 10
M  V30 9 2 8 9
M  V30 12 1 8 11
M  V30 15 1 13 9
M  V30 13 2 11 12
M  V30 16 1 11 15
M  V30 14 1 12 13
M  V30 17 1 13 14
M  V30 18 2 14 16
M  V30 23 1 20 14
M  V30 19 1 16 17
M  V30 20 2 17 18
M  V30 21 1 18 19
M  V30 24 1 18 21
M  V30 22 2 19 20
M  V30 25 1 21 22
M  V30 26 1 21 23
M  V30 27 1 21 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2022-M1483-s002-mod

>  <DOI>
10.3390/M1483

$$$$

File : molbank-2022-M1482-s002.mol

  9  8  0  0  0  0  0  0  0  0999 V2000
   -1.0718    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3569    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3569   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  2  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
M  END
>  <MOL_ID>
molbank-2022-M1482-s002

>  <DOI>
10.3390/M1482

$$$$

File : molbank-2022-M1482-s002-mod.mol

  9  8  0  0  0  0  0  0  0  0999 V2000
   -0.4871    5.0903   -0.5812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2969    3.6711   -0.3402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8780    2.8207   -1.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7405    1.4903   -1.0408 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0116    1.0048    0.0076 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5264    3.2525   -2.1397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9809    5.4188   -0.5406 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2411    5.8931    0.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0780    5.4545   -1.9556 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  2  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
M  END
>  <MOL_ID>
molbank-2022-M1482-s002-mod

>  <DOI>
10.3390/M1482

$$$$

File : molbank-2022-M1481-s002.mol

 22 24  0  0  0  0  0  0  0  0999 V2000
   -0.4368    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4368   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2776   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9919   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9919    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2776    0.6187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2215    0.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7063   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2215   -0.8735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4368   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4368   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2776   -2.6812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9919   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9919   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6340   -1.5884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4763    1.2457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5231    1.0269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6503   -1.4156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7063    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2776    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9919    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9919    2.6812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  1  7  1  0
  7  8  1  0
  8  9  2  0
  9  2  1  0
  3 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  3  1  0
  9 15  1  0
  7 16  2  0
  1 17  1  0
  2 18  1  0
  5 19  2  0
  6 20  1  0
 20 21  1  0
 21 22  1  0
M  END
>  <MOL_ID>
molbank-2022-M1481-s002

>  <DOI>
10.3390/M1481

$$$$

File : molbank-2022-M1481-s002-mod.mol

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.5010    1.7860   -0.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0246    1.2905   -0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0126   -0.1909    0.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4910   -0.4045    1.6675 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7062    0.4226    1.9521 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1727    1.4166    1.1722 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1678    3.2454   -0.2861 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2026    3.1002   -1.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4797    1.9310   -1.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4497   -0.7293    0.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4278   -2.2207    0.5270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6199   -2.9003   -0.4374 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7453   -2.4905   -0.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8610   -0.9904   -0.7360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5295    1.4403   -2.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5675    4.2389    0.2659 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2007    1.2923   -1.1822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6427    1.9359    1.0925 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3214    0.1775    2.9686 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4031    2.1158    1.5779 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0565    3.2171    2.5818 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5670    2.6259    3.7872 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  1  7  1  0
  7  8  1  0
  8  9  2  0
  9  2  1  0
  3 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  3  1  0
  9 15  1  0
  7 16  2  0
  1 17  1  0
  2 18  1  0
  5 19  2  0
  6 20  1  0
 20 21  1  0
 21 22  1  0
M  END
>  <MOL_ID>
molbank-2022-M1481-s002-mod

>  <DOI>
10.3390/M1481

$$$$

File : molbank-2022-M1480-s002.mol

 17 17  0  0  0  0  0  0  0  0999 V2000
    4.0766   -4.8460    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180   -4.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -4.4560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -5.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180   -5.4772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2451   -3.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3262   -3.2219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0387   -2.9044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1196   -2.1285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8318   -1.8106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4879   -1.6708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8565   -4.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2462   -4.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8555   -3.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2448   -2.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0247   -2.8182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8536   -2.1443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  2  0
  4  3  1  0
  5  4  2  0
  1  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
M  CHG  2   3   1  10  -1
M  END
>  <MOL_ID>
molbank-2022-M1480-s002

>  <DOI>
10.3390/M1480

$$$$

File : molbank-2022-M1480-s002-mod.mol

 17 17  0  0  0  0  0  0  0  0999 V2000
    1.2575    1.7511   -0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0156    1.3008    0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -0.4291   -0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0751    0.6534   -0.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1808   -0.8683    0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6069   -1.1614   -1.4308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8423   -2.0640   -1.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2620   -2.3527   -2.8417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6315   -1.8804   -3.7722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2321   -3.0586   -3.0587 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6838    3.1527    0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8460    3.6329    1.4465 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2913    5.0966    1.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4511    5.5696    2.8720 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8375    6.8308    3.1204 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2313    4.8135    3.7885 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  2  0
  4  3  1  0
  5  4  2  0
  1  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
M  CHG  2   3   1  10  -1
M  END
>  <MOL_ID>
molbank-2022-M1480-s002-mod

>  <DOI>
10.3390/M1480

$$$$

File : molbank-2022-M1479-s002.mol

 55 62  0  0  0  0  0  0  0  0999 V2000
   -1.4285    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7798    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8410    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6660    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0785    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6660   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8410   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8410   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6660   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0785    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6660    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8410    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9035    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3160   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3160    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9035    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3160    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1410    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5535    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1410    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1410   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5535   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1410   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3160   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9035   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9035    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3160    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3160   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1410    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5535    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1410    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3160    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9035    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9035   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3160   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1410   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5535   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1410   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3673   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4577   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8702    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4577    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3673    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6223   -1.4991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0452   -1.9840    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7126   -1.4991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5535   -2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1424   -3.5699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5535    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3756    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5535    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1424    3.5699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5535   -2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3756   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 48 49  1  0
 24 48  1  0
 50 51  1  0
 19 50  1  0
 52 53  1  0
 32 52  1  0
 54 55  1  0
 37 54  1  0
  1  2  1  0
  1  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  1  1  0
  3  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  3  1  0
  6 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 15 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 15  1  0
 11 27  1  0
 27 28  1  0
 27 29  1  0
 28 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 28  1  0
 29 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 29  1  0
  2 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44  2  2  0
 42  3  1  0
 40 45  2  0
 45 46  1  0
 46 47  1  0
 47 41  2  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  48  49
M  SBL   1  1   2
M  SMT   1 ^OMe
M  SBV   1   2    0.4125    0.7145
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  50  51
M  SBL   2  1   4
M  SMT   2 ^OMe
M  SBV   2   4    0.4125   -0.7145
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  2  52  53
M  SBL   3  1   6
M  SMT   3 OMe
M  SBV   3   6   -0.4125   -0.7145
M  STY  1   4 SUP
M  SLB  1   4   4
M  SAL   4  2  54  55
M  SBL   4  1   8
M  SMT   4 OMe
M  SBV   4   8   -0.4125    0.7145
M  END
>  <MOL_ID>
molbank-2022-M1479-s002

>  <DOI>
10.3390/M1479

$$$$

File : molbank-2022-M1479-s002-mod.mol

 55 62  0  0  0  0  0  0  0  0999 V2000
    1.2467    3.0140    1.6076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0956    2.3981    1.5416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7793    0.3138    1.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3769    2.2118    1.7816 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6266    2.7879    1.8371 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7635    4.1681    1.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6389    4.9703    1.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3866    4.3998    1.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9758   -0.4619    0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1392   -1.1835   -0.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1183   -1.1405    0.8540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9253   -0.3687    1.9956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7615    0.3505    2.1536 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0305    4.7487    1.7817 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6003    5.2983    0.6271 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7324    4.7818    2.9926 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1229    4.3438    4.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8161    4.3764    5.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1211    4.8459    5.3872 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7307    5.2835    4.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0407    5.2472    3.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7326    6.6757    0.5054 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2952    7.2168   -0.6336 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7285    6.3854   -1.6560 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5968    5.0097   -1.5354 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0389    4.4664   -0.3951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2954   -1.8728    0.6997 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5276   -3.0007    1.4959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2446   -1.4799   -0.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4977   -2.9623    2.4893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7263   -4.0754    3.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9878   -5.2318    3.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0187   -5.2711    2.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7920   -4.1606    1.2892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0710   -0.2975   -0.9591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0075    0.0890   -1.8973 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1213   -0.7037   -2.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2955   -1.8848   -1.4272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3576   -2.2753   -0.4920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2636    3.0916    2.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5501    2.4004    1.9928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5316    1.0896    1.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3850    0.6162    0.8744 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2645    1.2207    0.9698 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4123    4.2456    2.7195 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9107    4.4419    3.0940 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5097    3.1188    2.5332 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2824    6.9192   -2.7773 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7067    6.0046   -3.7899 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8030    4.8776    6.5633 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1428    5.3730    6.5232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2136   -6.3275    3.8429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4169   -7.4838    3.5780 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0430   -0.3223   -3.0577 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1650   -1.1862   -3.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
 48 49  1  0
 24 48  1  0
 50 51  1  0
 19 50  1  0
 52 53  1  0
 32 52  1  0
 54 55  1  0
 37 54  1  0
  1  2  1  0
  1  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  1  1  0
  3  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  3  1  0
  6 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 15 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 15  1  0
 11 27  1  0
 27 28  1  0
 27 29  1  0
 28 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 28  1  0
 29 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 29  1  0
  2 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44  2  2  0
 42  3  1  0
 40 45  2  0
 45 46  1  0
 46 47  1  0
 47 41  2  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  48  49
M  SBL   1  1   2
M  SMT   1 ^OMe
M  SBV   1   2    0.4125    0.7145
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  50  51
M  SBL   2  1   4
M  SMT   2 ^OMe
M  SBV   2   4    0.4125   -0.7145
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  2  52  53
M  SBL   3  1   6
M  SMT   3 OMe
M  SBV   3   6   -0.4125   -0.7145
M  STY  1   4 SUP
M  SLB  1   4   4
M  SAL   4  2  54  55
M  SBL   4  1   8
M  SMT   4 OMe
M  SBV   4   8   -0.4125    0.7145
M  END
>  <MOL_ID>
molbank-2022-M1479-s002-mod

>  <DOI>
10.3390/M1479

$$$$

File : molbank-2022-M1478-s002.mol

 19 21  0  0  0  0  0  0  0  0999 V2000
   26.8120  -10.9688    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   27.2585  -10.3868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8429   -9.7823    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.1396   -9.9908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1205  -10.7241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5160  -11.1397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5737  -11.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9692  -12.2866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0269  -13.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6891  -13.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2936  -12.9180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2359  -12.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5140   -9.6076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.9919  -10.4059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.3750   -9.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0195   -9.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3750   -9.0470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7468  -14.0649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.7468  -14.0649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 10 18  1  0
  4 13  2  0
  2 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 15  1  0
 18 19  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  18  19
M  SBL   1  1  14
M  SMT   1 ^OMe
M  END
>  <MOL_ID>
molbank-2022-M1478-s002

>  <DOI>
10.3390/M1478

$$$$

File : molbank-2022-M1478-s002-mod.mol

 19 21  0  0  0  0  0  0  0  0999 V2000
   -3.4362    1.4387    2.3129 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9910    0.8531    1.4697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1407   -0.4403    1.3038 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2186   -1.0481    1.7489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1949   -0.1641    2.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3910   -0.4955    2.9563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1532    0.5044    3.7145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5292    0.3361    3.9143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2387    1.2765    4.6263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5920    2.3918    5.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2263    2.5639    4.9514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5059    1.6271    4.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3981   -2.2487    1.6213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9231    1.6083    1.0630 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2028    0.9734    0.3735 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5639    1.6672    0.4563 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7736    1.6870   -0.8536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2967    3.3163    5.8476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5707    4.4379    6.3546 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 10 18  1  0
  4 13  2  0
  2 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 15  1  0
 18 19  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  18  19
M  SBL   1  1  14
M  SMT   1 ^OMe
M  END
>  <MOL_ID>
molbank-2022-M1478-s002-mod

>  <DOI>
10.3390/M1478

$$$$

File : molbank-2022-M1476-s002.mol

 17 15  0  0  0  0  0  0  0  0999 V2000
   -1.5342   -0.0656    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8197   -0.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1052   -0.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6886    0.5178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3073    0.6489    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.3073   -0.7800    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1052    1.3634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2761   -1.3634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1454    1.0481    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.0218   -1.2132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0218   -0.4500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0218    0.2570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5342    1.0729    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -0.8197   -0.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8197   -0.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8197   -0.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8197   -0.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
 17  3  1  0
  3  4  1  0
  3  5  1  0
  3  6  1  0
  5  7  2  0
  6  8  2  0
  5  9  1  0
  6 10  1  0
  6 11  1  0
  5 12  1  0
  2 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
M  CHG  2   9  -1  13   1
M  STY  1   1 MUL
M  SLB  1   1   1
M  SAL   1  5   2  14  15  16  17
M  SBL   1  2   1   2
M  SPA   1  1   2
M  SMT   1 5
M  SDI   1  4   -0.9979   -0.6018   -0.9979   -0.2718
M  SDI   1  4   -0.6473   -0.2718   -0.6473   -0.6018
M  END
>  <MOL_ID>
molbank-2022-M1476-s002

>  <DOI>
10.3390/M1476

$$$$

File : molbank-2022-M1476-s002-mod.mol

 17 15  0  0  0  0  0  0  0  0999 V2000
   -5.6126    2.6896   -3.6779 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.8277    3.5136   -3.6905 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2821    3.4528    0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5785    3.8585    1.1841 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4507    1.6376   -0.0030 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.9372    4.2169   -0.0033 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.2355    1.1855    1.2486 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6660    3.7967   -1.2210 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2114    1.1990   -1.2742 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.7884    5.8199    0.0067 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7551    3.7457    1.3010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0110    0.9628    0.0073 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7551   10.8199    6.3010 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -3.0505    3.0658   -2.4510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6614    3.7071   -2.4608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8842    3.2593   -1.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5049    3.9006   -1.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
 17  3  1  0
  3  4  1  0
  3  5  1  0
  3  6  1  0
  5  7  2  0
  6  8  2  0
  5  9  1  0
  6 10  1  0
  6 11  1  0
  5 12  1  0
  2 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
M  CHG  2   9  -1  13   1
M  STY  1   1 MUL
M  SLB  1   1   1
M  SAL   1  5   2  14  15  16  17
M  SBL   1  2   1   2
M  SPA   1  1   2
M  SMT   1 5
M  SDI   1  4   -0.9979   -0.6018   -0.9979   -0.2718
M  SDI   1  4   -0.6473   -0.2718   -0.6473   -0.6018
M  END
>  <MOL_ID>
molbank-2022-M1476-s002-mod

>  <DOI>
10.3390/M1476

$$$$

File : molbank-2022-M1475-s002.mol

 44 50  0  0  0  0  0  0  0  0999 V2000
   25.1934  -10.6920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1934  -11.4410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8421  -11.8155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4907  -11.4410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4907  -10.6920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8421  -10.3175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1394  -10.3175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7881  -10.6920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7881  -11.4410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1394  -11.8155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4368  -10.3175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4368   -9.5685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7881   -9.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1394   -9.5685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4907   -9.1939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.0854   -9.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7341   -9.5685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7341  -10.3175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0854  -10.6920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3828   -9.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3828   -8.4449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7341   -8.0704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0854   -8.4449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3596   -7.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3828   -9.9430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4368   -8.8194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   28.4368  -11.0665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7881   -9.9430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1394  -11.0665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.4907   -9.9430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4907  -12.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.4676  -12.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2166  -12.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4810  -11.6725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.0408  -11.0665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4810  -10.4605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1764   -9.7763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4315   -9.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9912  -10.3039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2959  -10.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1086   -7.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1086   -7.4217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.1086   -7.4217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.1086   -7.4217    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  7  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
  4 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14  7  1  0
 14 15  2  0
 16 12  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 11 19  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 16  1  0
 22 24  1  6
 22 41  1  1
 17 25  1  1
 16 26  1  1
 11 27  1  6
  8 28  1  1
  7 29  1  6
  5 30  1  1
  4 31  1  6
  3 32  1  0
  3 33  1  0
 34  2  1  0
 35 34  1  0
 36 35  2  0
  1 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 35  1  0
 43 44  1  0
 41 42  2  0
 41 43  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  41  42  43  44
M  SBL   1  1  29
M  SMT   1 ^COOR
M  END
>  <MOL_ID>
molbank-2022-M1475-s002

>  <DOI>
10.3390/M1475

$$$$

File : molbank-2022-M1475-s002-mod.mol

 44 50  0  0  0  0  0  0  0  0999 V2000
   -1.4173    3.2431    3.8455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6978    2.0987    3.8292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3794    1.3238    2.5737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9066    2.0274    1.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0070    3.5484    1.4438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9835    3.8753    2.6016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6441    4.1040    0.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0215    3.6282   -1.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8562    2.1149   -1.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0947    1.6446    0.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8855    4.0872   -2.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1515    5.5619   -2.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0387    6.2613   -1.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6688    5.6152    0.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4301    6.2969    1.1345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5712    6.3418   -3.4756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7036    5.9086   -4.6560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8162    4.3999   -4.8362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2423    3.6627   -3.6269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1442    6.6330   -5.9267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6187    6.3817   -6.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4892    6.8103   -5.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0439    6.0842   -3.7709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9466    6.4214   -5.3373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2451    6.2893   -4.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4041    7.4098   -3.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2380    3.3669   -2.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3558    4.2863   -1.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7010    3.7644    0.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3400    4.1839    1.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9408    1.6505    1.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0726   -0.0495    2.6864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1295    1.0812    2.5038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3268    1.7765    5.1083 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7986    2.7153    5.9815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5026    3.6838    5.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1023    4.7900    5.8279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9813    4.8932    7.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3016    3.9478    7.9408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6984    2.8448    7.3641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4204    8.2997   -4.8449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0496    8.7539   -3.7884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7708    9.1247   -5.8441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6822   10.5092   -5.5920 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  7  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
  4 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14  7  1  0
 14 15  2  0
 16 12  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 11 19  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 16  1  0
 22 24  1  0
 22 41  1  0
 17 25  1  0
 16 26  1  0
 11 27  1  0
  8 28  1  0
  7 29  1  0
  5 30  1  0
  4 31  1  0
  3 32  1  0
  3 33  1  0
 34  2  1  0
 35 34  1  0
 36 35  2  0
  1 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 35  1  0
 43 44  1  0
 41 42  2  0
 41 43  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  41  42  43  44
M  SBL   1  1  29
M  SMT   1 ^COOR
M  END
>  <MOL_ID>
molbank-2022-M1475-s002-mod

>  <DOI>
10.3390/M1475

$$$$

File : molbank-2022-M1474-s002.mol

 34 36  0  0  0  0  0  0  0  0999 V2000
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4991    0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9840   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4991   -0.6674    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4991   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9840   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4991    0.6674    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8090   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2215   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2215    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2215    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2215   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7540    1.4521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7540   -1.4521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0465    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0465   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  1  7  1  0
  7  8  2  0
  8  9  1  0
  9  2  1  0
  4 10  1  0
 10 11  2  0
 11 12  1  0
 12  5  1  0
  8 13  1  0
 13 14  2  0
 13 15  1  0
 11 16  1  0
 16 17  2  0
 16 18  1  0
  6 19  1  0
  3 20  1  0
  7 21  1  0
 10 22  1  0
 19 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 20 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 15 31  1  0
 26 32  1  0
 29 33  1  0
 18 34  1  0
M  END
>  <MOL_ID>
molbank-2022-M1474-s002

>  <DOI>
10.3390/M1474

$$$$

File : molbank-2022-M1474-s002-mod.mol

 34 36  0  0  0  0  0  0  0  0999 V2000
    0.9918    1.2483    3.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8189    0.6319    4.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2920   -0.3284    4.8818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0725   -0.6953    4.8187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9008   -0.0754    3.8749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3727    0.8812    3.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7118    2.2175    2.2645 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0276    2.3362    2.5801 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4586    1.2590    3.8931 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7925   -1.6648    5.6259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1083   -1.7834    5.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5394   -0.7058    3.9978 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9294    3.2129    1.9354 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5408    3.9281    1.0301 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2217    3.2573    2.3235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0103   -2.6595    5.9557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6219   -3.3741    6.8615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3027   -2.7038    5.5677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4234    1.6500    1.8214 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3427   -1.0974    6.0690 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1081    2.9574    1.2581 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1886   -2.4057    6.6314 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2720    0.5624    0.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1270    1.0941   -0.7437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7722    2.1033   -0.5851 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1717    0.4466   -1.9187 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1921   -0.0093    7.5126 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0472   -0.5412    8.6338 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0924    0.1066    9.8086 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6920   -1.5506    8.4753 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0771    4.1665    1.6280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0163    1.0161   -2.9534 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9371   -0.4630   10.8433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1583   -3.6123    6.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  1  7  1  0
  7  8  2  0
  8  9  1  0
  9  2  1  0
  4 10  1  0
 10 11  2  0
 11 12  1  0
 12  5  1  0
  8 13  1  0
 13 14  2  0
 13 15  1  0
 11 16  1  0
 16 17  2  0
 16 18  1  0
  6 19  1  0
  3 20  1  0
  7 21  1  0
 10 22  1  0
 19 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 20 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 15 31  1  0
 26 32  1  0
 29 33  1  0
 18 34  1  0
M  END
>  <MOL_ID>
molbank-2022-M1474-s002-mod

>  <DOI>
10.3390/M1474

$$$$

File : molbank-2022-M1473-s002.mol

 34 35  0  0  0  0  0  0  0  0999 V2000
    3.5847    5.9411    7.5153 C      0
    1.7510    8.3886    8.9266 C      0
    3.1001    7.1102    7.5227 N      0
    2.2103    9.3958    8.5102 O      0
    2.0665    7.1497    8.5685 O      0
    3.2764    4.7856    8.4146 C      0
    2.3412    4.5348    8.3502 H      0
    3.4830    4.9986    9.3380 H      0
    4.1792    3.6703    7.8947 C      0
    4.4954    3.1163    8.6252 H      0
    3.7030    3.1108    7.2610 H      0
    5.3268    4.3756    7.2249 C      0
    5.7548    3.7996    6.5724 H      0
    5.9872    4.6592    7.8764 H      0
    4.6799    5.5720    6.5516 C      0
    5.3129    6.2991    6.4439 H      0
    4.3186    5.3336    5.6835 H      0
   -1.1701    5.9411   11.4279 C      0
    0.6636    8.3886   10.0167 C      0
   -0.6855    7.1102   11.4205 N      0
    0.2043    9.3958   10.4330 O      0
    0.3481    7.1497   10.3747 O      0
   -0.8618    4.7856   10.5286 C      0
    0.0735    4.5348   10.5931 H      0
   -1.0683    4.9986    9.6053 H      0
   -1.7646    3.6703   11.0486 C      0
   -2.0808    3.1163   10.3181 H      0
   -1.2884    3.1108   11.6822 H      0
   -2.9121    4.3756   11.7183 C      0
   -3.3401    3.7996   12.3708 H      0
   -3.5726    4.6592   11.0669 H      0
   -2.2652    5.5720   12.3916 C      0
   -2.8983    6.2991   12.4993 H      0
   -1.9040    5.3336   13.2597 H      0
  1  3  1
  1  6  1
  1 15  1
  2  4  1
  2  5  1
  2 19  1
  3  5  1
  6  7  1
  6  8  1
  6  9  1
  9 10  1
  9 11  1
  9 12  1
 12 13  1
 12 14  1
 12 15  1
 15 16  1
 15 17  1
 18 20  1
 18 23  1
 18 32  1
 19 21  1
 19 22  1
 20 22  1
 23 24  1
 23 25  1
 23 26  1
 26 27  1
 26 28  1
 26 29  1
 29 30  1
 29 31  1
 29 32  1
 32 33  1
 32 34  1
M  END
>  <MOL_ID>
molbank-2022-M1473-s002

>  <DOI>
10.3390/M1473

$$$$

File : molbank-2022-M1473-s002-mod.mol

 34 35  0  0  0  0  0  0  0  0999 V2000
    0.0021   -0.0041    0.0020 C      0
    1.3961    3.4355    0.0072 C      0
   -0.0178    1.4648    0.0101 N      0
    1.4274    3.9042    1.3568 O      0
    1.3407    2.0076    0.0000 O      0
    0.7834   -0.5401    1.2194 C      0
    1.4751    0.2197    1.5832 H      0
    0.0909   -0.8252    2.0114 H      0
    1.5638   -1.7736    0.7324 C      0
    2.6342   -1.6125    0.8598 H      0
    1.2507   -2.6571    1.2887 H      0
    1.2295   -1.9441   -0.7639 C      0
    2.1104   -2.2700   -1.3169 H      0
    0.4138   -2.6554   -0.8940 H      0
    0.7931   -0.5288   -1.2219 C      0
    0.1513   -0.5857   -2.1011 H      0
    1.6631    0.0982   -1.4173 H      0
    4.0513    7.3402   -0.7185 C      0
    2.6572    3.9006   -0.7237 C      0
    4.0712    5.8713   -0.7266 N      0
    2.6259    3.4319   -2.0732 O      0
    2.7127    5.3285   -0.7165 O      0
    3.2934    7.8631    0.5193 C      0
    2.6087    7.0993    0.8880 H      0
    4.0009    8.1396    1.3010 H      0
    2.5040    9.1016    0.0605 C      0
    1.4361    8.9390    0.2066 H      0
    2.8278    9.9792    0.6202 H      0
    2.8097    9.2882   -1.4400 C      0
    1.9184    9.6200   -1.9725 H      0
    3.6228   10.0009   -1.5779 H      0
    3.2371    7.8779   -1.9214 C      0
    3.8620    7.9443   -2.8120 H      0
    2.3635    7.2530   -2.1069 H      0
  1  3  1
  1  6  1
  1 15  1
  2  4  1
  2  5  1
  2 19  1
  3  5  1
  6  7  1
  6  8  1
  6  9  1
  9 10  1
  9 11  1
  9 12  1
 12 13  1
 12 14  1
 12 15  1
 15 16  1
 15 17  1
 18 20  1
 18 23  1
 18 32  1
 19 21  1
 19 22  1
 20 22  1
 23 24  1
 23 25  1
 23 26  1
 26 27  1
 26 28  1
 26 29  1
 29 30  1
 29 31  1
 29 32  1
 32 33  1
 32 34  1
M  END
>  <MOL_ID>
molbank-2022-M1473-s002-mod

>  <DOI>
10.3390/M1473

$$$$

File : molbank-2022-M1472-s002.mol

 20 22  0  0  0  0  0  0  0  0999 V2000
   -0.7178    1.5697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7940    2.3912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5989    2.5725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0200    1.8631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4755    1.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0084    1.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7110    1.5523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0185    0.3236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4606    1.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0200    1.8139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6163    2.5333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8073    2.3717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6909   -0.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4104    0.3062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6809   -0.9225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0310   -1.3395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0310   -2.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6809   -2.5725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3928   -2.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3928   -1.3395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  1  6  1  0
  6  7  1  0
  6  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  8 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
M  END
>  <MOL_ID>
molbank-2022-M1472-s002

>  <DOI>
10.3390/M1472

$$$$

File : molbank-2022-M1472-s002-mod.mol

 20 22  0  0  0  0  0  0  0  0999 V2000
   -0.0167   -0.0018   -0.0745 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0154   -0.8899    1.0084 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0051   -2.1102    0.5367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0337   -2.0386   -0.8596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0524   -0.7315   -1.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0178    1.4608    0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3527    1.9591   -0.1307 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8871    2.0357   -1.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3087    1.4384   -0.9282 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4265    2.1853   -0.7736 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1467    3.1911    0.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9039    3.0564    0.5433 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9881    3.5308   -0.9503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4208    4.0821   -0.0313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7753    4.3218   -1.9098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8714    5.7095   -1.7650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6105    6.4437   -2.6683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2558    5.8108   -3.7165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1651    4.4380   -3.8669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4263    3.6904   -2.9744 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  1  6  1  0
  6  7  1  0
  6  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  8 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
M  END
>  <MOL_ID>
molbank-2022-M1472-s002-mod

>  <DOI>
10.3390/M1472

$$$$

File : molbank-2022-M1471-s002.mol

 21 23  0  0  0  0  0  0  0  0999 V2000
   24.8613   -8.9341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7542   -9.4633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7542  -10.5216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8282  -11.0508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9021  -10.5216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9353   -9.4633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8613   -7.8758    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.7212   -7.2805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4235   -6.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3652   -6.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0014   -7.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0519   -5.3953    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   25.1920   -4.7670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6802   -4.5685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9118   -6.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7795   -7.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6063   -7.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5985   -7.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7308   -6.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8709   -5.6269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4253   -7.9419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  5  4  2  0
  6  5  1  0
  1  6  2  0
  1  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 11 10  2  0
  7 11  1  0
  9 12  1  0
 12 13  2  0
 12 14  2  0
 12 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 19 18  1  0
 20 19  2  0
 15 20  1  0
 18 21  1  0
M  END
>  <MOL_ID>
molbank-2022-M1471-s002

>  <DOI>
10.3390/M1471

$$$$

File : molbank-2022-M1471-s002-mod.mol

 21 23  0  0  0  0  0  0  0  0999 V2000
    4.6568    3.5635   -4.7888 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6836    4.2410   -6.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3752    3.7104   -7.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0402    2.5053   -6.9386 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0154    1.8282   -5.7332 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3302    2.3567   -4.6566 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9560    4.0998   -3.6994 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8589    3.5358   -2.4593 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1024    4.3425   -1.6878 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7259    5.4494   -2.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2613    5.2756   -3.7003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6701    4.0671   -0.0020 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3804    5.3433    0.5517 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6594    3.1960    0.5288 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1563    3.1654    0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1750    1.7832    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0126    1.0758    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2190    1.7506    0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2377    3.1328    0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0501    3.8402    0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5137    0.9795    0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  5  4  2  0
  6  5  1  0
  1  6  2  0
  1  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 11 10  2  0
  7 11  1  0
  9 12  1  0
 12 13  2  0
 12 14  2  0
 12 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 19 18  1  0
 20 19  2  0
 15 20  1  0
 18 21  1  0
M  END
>  <MOL_ID>
molbank-2022-M1471-s002-mod

>  <DOI>
10.3390/M1471

$$$$

File : molbank-2022-M1470-s002.mol

 15 15  0  0  0  0  0  0  0  0 55 V2000
   27.4386   -8.0949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2869   -8.7599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.9966   -8.0949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5904  -10.3670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8448   -8.7599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.7736   -6.9431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4386   -5.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7736   -4.6396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4436   -4.6396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7786   -5.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4436   -6.9431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6522   -6.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2422   -5.6131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.2422   -6.9431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5904   -8.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  5  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  6  1  0  0  0  0
  3 12  1  0  0  0  0
  1 14  1  0  0  0  0
 13 14  2  0  0  0  0
  1 15  1  0  0  0  0
  4 15  2  0  0  0  0
A   14
PPh2
M  ZZJ  14
M  ZZJ  14   ACD/Labs09192213552D
M  ZZJ  14
M  ZZJ  14  13 14  0  0  0  0  0  0  0  0  1 V2000
M  ZZJ  14     0.5117    0.8152    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
M  ZZJ  14    -0.5753    1.5735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
M  ZZJ  14    -0.4622    2.8940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
M  ZZJ  14    -1.5490    3.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
M  ZZJ  14    -2.7492    3.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
M  ZZJ  14    -2.8626    1.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
M  ZZJ  14    -1.7755    1.0113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
M  ZZJ  14     1.5985    0.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
M  ZZJ  14     1.4854   -1.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
M  ZZJ  14     2.5724   -2.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
M  ZZJ  14     3.7726   -1.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
M  ZZJ  14     3.8857   -0.1393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
M  ZZJ  14     2.7987    0.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
M  ZZJ  14  12 13  2  0  0  0  0
M  ZZJ  14  11 12  1  0  0  0  0
M  ZZJ  14  10 11  2  0  0  0  0
M  ZZJ  14   9 10  1  0  0  0  0
M  ZZJ  14   8  9  2  0  0  0  0
M  ZZJ  14   8 13  1  0  0  0  0
M  ZZJ  14   6  7  2  0  0  0  0
M  ZZJ  14   5  6  1  0  0  0  0
M  ZZJ  14   4  5  2  0  0  0  0
M  ZZJ  14   3  4  1  0  0  0  0
M  ZZJ  14   2  3  2  0  0  0  0
M  ZZJ  14   2  7  1  0  0  0  0
M  ZZJ  14   1  2  1  0  0  0  0
M  ZZJ  14   1  8  1  0  0  0  0
M  ZZJ  14 M  END
A   15
P(OEt)2
M  ZZJ  15
M  ZZJ  15   ACD/Labs09192213552D
M  ZZJ  15
M  ZZJ  15   7  6  0  0  0  0  0  0  0  0  1 V2000
M  ZZJ  15     0.8599   -1.0016    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
M  ZZJ  15     0.8599    0.3237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
M  ZZJ  15     2.0077    2.3117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
M  ZZJ  15     2.0077    0.9864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
M  ZZJ  15    -0.2879   -1.6643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
M  ZZJ  15    -1.4357   -3.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
M  ZZJ  15    -0.2879   -2.9896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
M  ZZJ  15   6  7  1  0  0  0  0
M  ZZJ  15   5  7  1  0  0  0  0
M  ZZJ  15   3  4  1  0  0  0  0
M  ZZJ  15   2  4  1  0  0  0  0
M  ZZJ  15   1  2  1  0  0  0  0
M  ZZJ  15   1  5  1  0  0  0  0
M  ZZJ  15 M  END
M  END
>  <MOL_ID>
molbank-2022-M1470-s002

>  <DOI>
10.3390/M1470

$$$$

File : molbank-2022-M1470-s002-mod.mol

 15 15  0  0  0  0  0  0  0  0 55 V2000
   -0.0705    5.3471    0.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4540    5.8173   -0.0750 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7109    7.1354   -0.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1348    4.7318   -1.8975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7968    7.9324   -0.2032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0629    3.8623    0.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2458    3.2028    0.5655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2388    1.8409    0.8020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0491    1.1382    0.7605 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1345    1.7985    0.4883 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1269    3.1597    0.2475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1340    7.6191   -0.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0654    5.4243    2.0930 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6162    6.0580    1.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6583    5.6372   -1.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  5  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  6  1  0  0  0  0
  3 12  1  0  0  0  0
  1 14  1  0  0  0  0
 13 14  2  0  0  0  0
  1 15  1  0  0  0  0
  4 15  2  0  0  0  0
A   14
PPh2
M  ZZJ  14
M  ZZJ  14   ACD/Labs09192213552D
M  ZZJ  14
M  ZZJ  14  13 14  0  0  0  0  0  0  0  0  1 V2000
M  ZZJ  14     0.5117    0.8152    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
M  ZZJ  14    -0.5753    1.5735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
M  ZZJ  14    -0.4622    2.8940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
M  ZZJ  14    -1.5490    3.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
M  ZZJ  14    -2.7492    3.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
M  ZZJ  14    -2.8626    1.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
M  ZZJ  14    -1.7755    1.0113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
M  ZZJ  14     1.5985    0.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
M  ZZJ  14     1.4854   -1.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
M  ZZJ  14     2.5724   -2.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
M  ZZJ  14     3.7726   -1.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
M  ZZJ  14     3.8857   -0.1393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
M  ZZJ  14     2.7987    0.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
M  ZZJ  14  12 13  2  0  0  0  0
M  ZZJ  14  11 12  1  0  0  0  0
M  ZZJ  14  10 11  2  0  0  0  0
M  ZZJ  14   9 10  1  0  0  0  0
M  ZZJ  14   8  9  2  0  0  0  0
M  ZZJ  14   8 13  1  0  0  0  0
M  ZZJ  14   6  7  2  0  0  0  0
M  ZZJ  14   5  6  1  0  0  0  0
M  ZZJ  14   4  5  2  0  0  0  0
M  ZZJ  14   3  4  1  0  0  0  0
M  ZZJ  14   2  3  2  0  0  0  0
M  ZZJ  14   2  7  1  0  0  0  0
M  ZZJ  14   1  2  1  0  0  0  0
M  ZZJ  14   1  8  1  0  0  0  0
M  ZZJ  14 M  END
A   15
P(OEt)2
M  ZZJ  15
M  ZZJ  15   ACD/Labs09192213552D
M  ZZJ  15
M  ZZJ  15   7  6  0  0  0  0  0  0  0  0  1 V2000
M  ZZJ  15     0.8599   -1.0016    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
M  ZZJ  15     0.8599    0.3237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
M  ZZJ  15     2.0077    2.3117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
M  ZZJ  15     2.0077    0.9864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
M  ZZJ  15    -0.2879   -1.6643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
M  ZZJ  15    -1.4357   -3.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
M  ZZJ  15    -0.2879   -2.9896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
M  ZZJ  15   6  7  1  0  0  0  0
M  ZZJ  15   5  7  1  0  0  0  0
M  ZZJ  15   3  4  1  0  0  0  0
M  ZZJ  15   2  4  1  0  0  0  0
M  ZZJ  15   1  2  1  0  0  0  0
M  ZZJ  15   1  5  1  0  0  0  0
M  ZZJ  15 M  END
M  END
>  <MOL_ID>
molbank-2022-M1470-s002-mod

>  <DOI>
10.3390/M1470

$$$$

File : molbank-2022-M1468-s002.mol

 21 22  0  0  0  0  0  0  0  0999 V2000
   26.8545   -9.8060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8545  -10.5120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4659  -10.8650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0774  -10.5120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0774   -9.8060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4659   -9.4530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6888   -9.4530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3002   -9.8060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.3740  -10.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0646  -10.6549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4176  -10.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9451   -9.5189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.6888   -8.7470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.4863  -11.5815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4863  -12.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0977  -11.9345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8749  -11.9345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2431   -9.4530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6317   -9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2431   -8.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6317   -9.8060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  8  1  0
  7 13  2  0
  3 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
  1 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
M  END
>  <MOL_ID>
molbank-2022-M1468-s002

>  <DOI>
10.3390/M1468

$$$$

File : molbank-2022-M1468-s002-mod.mol

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.9884    1.0099    3.8340 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3173    1.4498    2.7066 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0025    1.0784    2.4871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6500    0.2704    3.3948 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0228   -0.1817    4.5322 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3499    0.1972    4.7474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6675   -1.0511    5.5058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9815   -1.3137    5.3616 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7605   -2.0145    6.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0112   -2.0496    5.7226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0010   -1.3594    4.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7893   -0.9201    4.2868 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0511   -1.5296    6.4366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7201    1.5629    1.2566 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0164    1.0751    0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7624    3.0923    1.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1480    1.0132    1.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4203    1.4193    4.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5068    2.9443    4.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9232    0.8032    5.3711 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2848    0.9261    2.9020 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  8  1  0
  7 13  2  0
  3 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
  1 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
M  END
>  <MOL_ID>
molbank-2022-M1468-s002-mod

>  <DOI>
10.3390/M1468

$$$$

File : molbank-2022-M1469-s002.mol

 34 40  0  0  0  0  0  0  0  0999 V2000
   21.3140  -13.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3140  -14.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7539  -14.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1939  -14.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1939  -13.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7539  -13.2444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6338  -13.2444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0738  -13.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0738  -14.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6338  -14.2604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5122  -14.2596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5137  -13.2444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5137  -12.7364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0738  -12.4824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6338  -12.7364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2563  -12.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4629  -11.9324    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.9682  -11.9855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.3069  -11.6093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8038  -11.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1437  -11.3374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9867  -10.8543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.4898  -10.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1499  -11.1262    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.6078  -11.5441    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   24.5547  -12.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0578  -12.1549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7611  -12.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4212  -12.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9243  -12.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7673  -12.7130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1073  -13.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6042  -12.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9537  -13.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  5  1  0
  8  7  2  0
  9  8  1  0
 10  9  1  0
  4 10  1  0
  9 11  2  0
  8 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  7  1  0
 16 15  1  0
 17 16  2  0
 18 17  1  0
 14 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 25 21  1  0
 26 25  1  0
 27 26  2  0
 20 27  1  0
 16 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 28  1  0
 12 34  1  0
M  END
>  <MOL_ID>
molbank-2022-M1469-s002

>  <DOI>
10.3390/M1469

$$$$

File : molbank-2022-M1469-s002-mod.mol

 34 40  0  0  0  0  0  0  0  0999 V2000
    3.7417    3.0703    0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6960    3.6868    0.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4366    3.1205    0.6883 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116    1.9407    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2626    1.3327   -0.7187 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5319    1.8922   -0.6599 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9496    0.1189   -1.4831 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8318   -0.6356   -1.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0164    1.3573    0.0095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6195   -0.6268    0.8314 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6092   -1.8993   -1.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3974   -2.3714   -2.5102 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3705   -1.6495   -3.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6338   -0.3308   -2.6173 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5902    0.2207   -3.5752 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9450   -0.7452   -4.3942 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2298   -1.9048   -4.0949 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3636   -3.1273   -4.7441 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2822   -3.2782   -5.8124 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3699   -4.5369   -6.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5866   -5.5271   -5.9750 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7468   -5.3343   -4.9840 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6309   -4.1673   -4.3773 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5695   -4.4919   -7.7008 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9302   -2.8031   -7.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2001   -2.3254   -6.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    1.6202   -3.6814 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3819    1.8847   -4.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8199    3.1897   -4.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9572    4.2344   -3.8790 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6511    3.9780   -3.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2001    2.6773   -3.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5364   -2.7548   -1.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  5  1  0
  8  7  2  0
  9  8  1  0
 10  9  1  0
  4 10  1  0
  9 11  2  0
  8 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  7  1  0
 16 15  1  0
 17 16  2  0
 18 17  1  0
 14 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 25 21  1  0
 26 25  1  0
 27 26  2  0
 20 27  1  0
 16 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 28  1  0
 12 34  1  0
M  END
>  <MOL_ID>
molbank-2022-M1469-s002-mod

>  <DOI>
10.3390/M1469

$$$$

File : molbank-2022-M1467-s002.mol

 36 38  0  0  0  0  0  0  0  0999 V2000
    5.7706   16.5901    3.0999 O      0
    0.4255   12.3150    3.2081 O      0
    5.3237   15.4542    3.2062 C      0
    3.8695   15.0842    3.2352 C      0
    2.8920   16.0171    3.2527 C      0
    3.1683   16.9257    3.2318 H      0
    1.4805   15.7737    3.2985 C      0
    0.9381   16.5525    3.3372 H      0
    0.8057   14.6051    3.2944 C      0
   -0.1391   14.6988    3.3301 H      0
    1.2752   13.2114    3.2460 C      0
    2.6862   12.8440    3.2527 C      0
    2.8625   11.9104    3.2535 H      0
    3.7791   13.6379    3.2587 C      0
    5.1747   13.1255    3.2971 C      0
    5.6359   11.8140    3.3496 C      0
    5.0189   11.0918    3.3337 H      0
    7.0021   11.5614    3.4250 C      0
    7.8949   12.6564    3.4432 C      0
    8.8286   12.4909    3.5026 H      0
    7.4469   13.9587    3.3759 C      0
    8.0613   14.6832    3.3811 H      0
    6.0788   14.1898    3.2998 C      0
    7.5657   10.1418    3.5320 C      0
    8.6567    9.9234    2.4658 C      0
    8.2809   10.0872    1.5759 H      0
    8.9840    9.0011    2.5178 H      0
    9.3988   10.5429    2.6265 H      0
    8.1745    9.9630    4.9342 C      0
    8.8778   10.6313    5.0724 H      0
    8.5578    9.0645    5.0118 H      0
    7.4755   10.0797    5.6111 H      0
    6.4870    9.0753    3.3388 C      0
    5.8174    9.1554    4.0501 H      0
    6.8968    8.1857    3.3750 H      0
    6.0554    9.2011    2.4682 H      0
  1  3  1
  2 11  1
  3  4  1
  3 23  1
  4  5  1
  4 14  1
  5  6  1
  5  7  1
  7  8  1
  7  9  1
  9 10  1
  9 11  1
 11 12  1
 12 13  1
 12 14  1
 14 15  1
 15 16  1
 15 23  1
 16 17  1
 16 18  1
 18 19  1
 18 24  1
 19 20  1
 19 21  1
 21 22  1
 21 23  1
 24 25  1
 24 29  1
 24 33  1
 25 26  1
 25 27  1
 25 28  1
 29 30  1
 29 31  1
 29 32  1
 33 34  1
 33 35  1
 33 36  1
M  END
>  <MOL_ID>
molbank-2022-M1467-s002

>  <DOI>
10.3390/M1467

$$$$

File : molbank-2022-M1467-s002-mod.mol

 36 38  0  0  0  0  0  0  0  0999 V2000
   -0.7133    1.5618    1.1589 O      0
   -1.3147    3.4032   -5.1178 O      0
   -0.0127    1.0858    0.0080 C      0
   -0.6742    1.6114   -1.2687 C      0
   -1.1927    0.5180   -2.2045 C      0
   -0.5269    0.4192   -3.0619 H      0
   -2.5913    0.9336   -2.6777 C      0
   -2.9576    0.2122   -3.4080 H      0
   -2.5141    2.3495   -3.3359 C      0
   -3.2832    2.4305   -4.1041 H      0
   -1.1569    2.5745   -3.9643 C      0
   -0.1484    3.2383   -3.0272 C      0
   -0.6726    4.0006   -2.4509 H      0
    0.4891    2.2832   -2.0853 C      0
    1.3578    2.8530   -0.9717 C      0
    2.7744    3.1963   -1.3812 C      0
    2.8354    4.2424   -1.6813 H      0
    3.7039    2.9452   -0.1866 C      0
    2.9598    3.2064    1.1246 C      0
    2.4716    4.1798    1.0758 H      0
    1.9028    2.1173    1.3548 C      0
    1.0651    2.5301    1.9171 H      0
    1.4216    1.6345   -0.0027 C      0
    4.9119    3.8796   -0.2789 C      0
    5.8495    3.6192    0.9018 C      0
    6.1883    2.5835    0.8752 H      0
    6.7101    4.2848    0.8360 H      0
    5.3180    3.8037    1.8354 H      0
    5.6580    3.6206   -1.5893 C      0
    4.9900    3.8061   -2.4305 H      0
    6.5186    4.2862   -1.6551 H      0
    5.9968    2.5849   -1.6160 H      0
    4.4363    5.3333   -0.2415 C      0
    3.9048    5.5178    0.6920 H      0
    5.2970    5.9989   -0.3073 H      0
    3.7684    5.5188   -1.0827 H      0
  1  3  1
  2 11  1
  3  4  1
  3 23  1
  4  5  1
  4 14  1
  5  6  1
  5  7  1
  7  8  1
  7  9  1
  9 10  1
  9 11  1
 11 12  1
 12 13  1
 12 14  1
 14 15  1
 15 16  1
 15 23  1
 16 17  1
 16 18  1
 18 19  1
 18 24  1
 19 20  1
 19 21  1
 21 22  1
 21 23  1
 24 25  1
 24 29  1
 24 33  1
 25 26  1
 25 27  1
 25 28  1
 29 30  1
 29 31  1
 29 32  1
 33 34  1
 33 35  1
 33 36  1
M  END
>  <MOL_ID>
molbank-2022-M1467-s002-mod

>  <DOI>
10.3390/M1467

$$$$

File : molbank-2022-M1466-s002.mol

 29 33  0  0  0  0  0  0  0  0999 V2000
   -2.8536   -0.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8536   -1.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1392   -1.4582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4247   -1.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4247   -0.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1392    0.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8413   -1.6291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0163   -1.6291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5670   -1.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5670   -0.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0163    0.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8413    0.3627    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2994    1.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3292   -1.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2994   -2.3913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1570   -2.3913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1016    1.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1663    2.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4041    2.4556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1317    1.8283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7815    0.8502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5261    1.2053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5909    2.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9110    2.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4369   -2.1794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1991   -2.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8536   -1.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7460   -1.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9838   -0.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  5  1  0
 11 13  1  0
  9 14  1  0
  8 15  2  0
  7 16  1  0
 13 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 13  2  0
 17 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 18  1  0
 14 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 14  1  0
M  END
>  <MOL_ID>
molbank-2022-M1466-s002

>  <DOI>
10.3390/M1466

$$$$

File : molbank-2022-M1466-s002-mod.mol

 29 33  0  0  0  0  0  0  0  0999 V2000
   -1.2520    3.1311    0.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2224    1.7487    0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0126    1.0758    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1804    1.7825    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1554    3.1810    0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0739    3.8503    0.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3873    1.0765   -0.0114 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2348    1.0790    1.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9601    1.8465    2.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9134    3.1979    2.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1352    3.9485    0.9955 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3034    3.9089   -0.0075 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3460    4.7822    0.8799 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7316    1.1276    3.5217 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2598    0.4308    0.9471 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7367    0.3024   -1.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7418    5.6055   -0.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9579    6.2115    0.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2742    5.7875    1.3536 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    4.9467    1.8231 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1756    5.8563   -1.5241 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8142    6.7004   -2.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0158    7.2998   -2.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5871    7.0610   -0.8246 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4862    1.1922    4.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2798    0.5193    5.3360 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3036   -0.2187    5.9037 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5405   -0.2865    5.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7585    0.3765    4.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  5  1  0
 11 13  1  0
  9 14  1  0
  8 15  2  0
  7 16  1  0
 13 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 13  2  0
 17 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 18  1  0
 14 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 14  1  0
M  END
>  <MOL_ID>
molbank-2022-M1466-s002-mod

>  <DOI>
10.3390/M1466

$$$$

File : molbank-2022-M1465-s002.mol

 22 25  0  0  0  0  0  0  0  0999 V2000
   23.3769   -8.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3769   -8.9131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9966   -9.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6163   -8.9131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6163   -8.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9966   -7.8397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9966   -7.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6254   -6.7701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6254   -6.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2451   -5.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8648   -6.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8648   -6.7701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2451   -7.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2451   -6.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8648   -7.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4845   -6.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2451   -4.9838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0057   -6.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2338   -9.2696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9966   -8.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7573   -8.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3769   -9.6286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
  8 13  1  0
 13 14  1  1
 14 11  1  1
 12 15  1  1
 12 16  1  6
 10 17  2  0
  8 18  1  6
  4 19  2  0
  3 20  1  1
  1 20  1  1
  2 21  1  1
  2 22  1  6
M  END
>  <MOL_ID>
molbank-2022-M1465-s002

>  <DOI>
10.3390/M1465

$$$$

File : molbank-2022-M1465-s002-mod.mol

 22 25  0  0  0  0  0  0  0  0999 V2000
   23.3769   -8.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3769   -8.9131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9966   -9.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6163   -8.9131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6163   -8.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9966   -7.8397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9966   -7.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6254   -6.7701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6254   -6.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2451   -5.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8648   -6.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8648   -6.7701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2451   -7.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2451   -6.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8648   -7.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4845   -6.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2451   -4.9838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0057   -6.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2338   -9.2696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9966   -8.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7573   -8.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3769   -9.6286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
  8 13  1  0
 13 14  1  1
 14 11  1  1
 12 15  1  1
 12 16  1  6
 10 17  2  0
  8 18  1  6
  4 19  2  0
  3 20  1  1
  1 20  1  1
  2 21  1  1
  2 22  1  6
M  END
>  <MOL_ID>
molbank-2022-M1465-s002-mod

>  <DOI>
10.3390/M1465

$$$$

File : molbank-2022-M1464-s002.mol

 45 48  0  0  0  0  0  0  0  0  2 V2000
    7.5218  -13.0274   -0.6355 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5247  -14.4112   -0.6313 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3217  -12.3268   -0.6390 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3262  -15.1030   -0.6308 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1234  -13.0217   -0.6419 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1264  -14.4082   -0.6364 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7212  -12.3455   -0.6362 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7350  -10.9572   -0.6342 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3328  -10.9409   -0.6401 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5387  -10.2583   -0.6353 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0054  -10.2078   -0.6242 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1845  -10.8445   -0.5652 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4209  -10.0816   -0.5490 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3931   -8.8728   -0.5738 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6970  -10.7879   -0.4763 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9211  -10.2236   -0.6385 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8944  -12.0875   -0.2281 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7827  -11.2319   -0.4679 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1427  -12.2950   -0.2345 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2546  -11.1494   -0.5198 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8991   -9.9220   -0.4631 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0048  -12.3107   -0.6170 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2783   -9.8524   -0.5102 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3903  -12.2426   -0.6617 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0256  -11.0113   -0.6109 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4911  -10.9219   -0.6548 N   0  3  0  0  0  0  0  0  0  0  0  0
   22.2282  -12.0281   -0.6937 O   0  5  0  0  0  0  0  0  0  0  0  0
   22.0311   -9.8277   -0.6511 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1765   -8.7619   -0.9258 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5470   -9.1466   -0.6331 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3759  -10.3761   -0.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1607  -12.4677   -0.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1650  -14.9649   -0.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3270  -16.2144   -0.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4884  -14.9647   -0.6256 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6656  -12.9240   -0.6331 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2352  -11.9492   -0.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9867   -9.0973   -0.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4970  -13.2976   -0.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9911  -13.1749   -0.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7844   -8.8657   -0.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3118   -8.9879   -0.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9266   -8.6358   -1.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2200   -8.2925   -1.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5363   -8.2630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  1  7  1  0  0  0  0
  1  3  2  0  0  0  0
  7  8  2  0  0  0  0
  3  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 13 15  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  2  0  0  0  0
 18 20  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 25 26  1  0  0  0  0
 16 29  1  0  0  0  0
 10 30  1  0  0  0  0
  9 31  1  0  0  0  0
  5 32  1  0  0  0  0
  6 33  1  0  0  0  0
  4 34  1  0  0  0  0
  2 35  1  0  0  0  0
  7 36  1  0  0  0  0
 12 37  1  0  0  0  0
 11 38  1  0  0  0  0
 22 39  1  0  0  0  0
 24 40  1  0  0  0  0
 23 41  1  0  0  0  0
 21 42  1  0  0  0  0
 29 43  1  0  0  0  0
 29 44  1  0  0  0  0
 29 45  1  0  0  0  0
M  CHG  2  26   1  27  -1
M  END
>  <MOL_ID>
molbank-2022-M1464-s002

>  <DOI>
10.3390/M1464

$$$$

File : molbank-2022-M1464-s002-mod.mol

 45 48  0  0  0  0  0  0  0  0  2 V2000
   -0.3880   -7.6408   -0.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0018   -8.9924   -0.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7653   -7.3142   -0.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9520   -9.9663   -0.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7157   -8.3477   -0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3050   -9.6447   -0.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5654   -6.6132   -0.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1459   -5.2912   -0.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1599   -5.9641    0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2259   -4.9812   -0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1391   -4.2074   -0.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7356   -2.9197   -0.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7236   -1.8416   -0.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9100   -2.1050   -0.1901 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2825   -0.4342   -0.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001    0.6610   -0.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0092   -0.0131    0.0361 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2995    1.7468    0.0047 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0187    1.2736    0.0711 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7080    3.0882    0.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7149    3.5149   -0.8406 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1026    3.9933    0.8757 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1153    4.8367   -0.8285 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5108    5.3128    0.8869 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5139    5.7349    0.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9453    7.1508    0.0444 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.8290    7.5238   -0.7061 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4164    7.9429    0.8037 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6045    0.6580   -0.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5373   -3.9481    0.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2075   -5.7108    0.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7680   -8.1148    0.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0393  -10.4364   -0.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6531  -11.0031   -0.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0434   -9.2558   -0.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6170   -6.8480   -0.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3167   -2.6861   -0.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1913   -4.4410   -0.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3159    3.6652    1.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0427    6.0166    1.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8985    5.1693   -1.4936 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1850    2.8139   -1.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9059    0.5881   -1.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9959    1.5799    0.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9996   -0.1960    0.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  1  7  1  0  0  0  0
  1  3  2  0  0  0  0
  7  8  2  0  0  0  0
  3  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 13 15  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  2  0  0  0  0
 18 20  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 25 26  1  0  0  0  0
 16 29  1  0  0  0  0
 10 30  1  0  0  0  0
  9 31  1  0  0  0  0
  5 32  1  0  0  0  0
  6 33  1  0  0  0  0
  4 34  1  0  0  0  0
  2 35  1  0  0  0  0
  7 36  1  0  0  0  0
 12 37  1  0  0  0  0
 11 38  1  0  0  0  0
 22 39  1  0  0  0  0
 24 40  1  0  0  0  0
 23 41  1  0  0  0  0
 21 42  1  0  0  0  0
 29 43  1  0  0  0  0
 29 44  1  0  0  0  0
 29 45  1  0  0  0  0
M  CHG  2  26   1  27  -1
M  END
>  <MOL_ID>
molbank-2022-M1464-s002-mod

>  <DOI>
10.3390/M1464

$$$$

File : molbank-2022-M1463-s002.mol

  9  8  0  0  0  0  0  0  0  0999 V2000
   18.6190   -8.5582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0994   -8.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5798   -8.5582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0602   -8.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5406   -8.5582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0210   -8.8582    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   14.9826   -8.8582    0.0000 N   1  0  0  0  0  0  0  0  0  0  0  0
   15.5018   -8.5585    0.0000 C   1  0  0  0  0  0  0  0  0  0  0  0
   15.5018   -7.9590    0.0000 N   1  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  6  8  1  0  0  0  0
  8  7  1  0  0  0  0
  8  9  2  0  0  0  0
M  ISO  3   7  15   8  13   9  15
M  END
>  <MOL_ID>
molbank-2022-M1463-s002

>  <DOI>
10.3390/M1463

$$$$

File : molbank-2022-M1463-s002-mod.mol

  9  8  0  0  0  0  0  0  0  0999 V2000
   -4.6071    8.2066    0.0685 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3251    7.4895    0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5842    5.9816    0.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2490    5.2347    0.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5081    3.7268    0.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2296    3.0117    0.0243 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0111    0.9658    0.0074 N   1  0  0  0  0  0  0  0  0  0  0  0
   -1.2109    1.6370    0.0167 C   1  0  0  0  0  0  0  0  0  0  0  0
   -2.3308    0.9700    0.0184 N   1  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  6  8  1  0  0  0  0
  8  7  1  0  0  0  0
  8  9  2  0  0  0  0
M  ISO  3   7  15   8  13   9  15
M  END
>  <MOL_ID>
molbank-2022-M1463-s002-mod

>  <DOI>
10.3390/M1463

$$$$

File : molbank-2022-M1462-s002.mol

 28 30  0  0  0  0  0  0  0  0  2 V2000
   19.6312  -13.0091    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0941  -13.6935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9182  -15.3668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7329  -12.7045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1327  -13.2245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7329  -11.0220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1438  -11.8633    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1327  -10.5021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4612  -11.8633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6200  -13.3204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6200  -10.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9374  -13.3204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9374  -10.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0962  -11.8633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4136  -11.8633    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.5724  -10.4061    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.5724  -13.3204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6128  -14.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8071  -11.3358    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.3441  -10.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5200   -8.9782    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   22.7053  -11.6405    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.3165   -9.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1406  -11.2607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9553   -8.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6036  -11.9451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4183   -9.2828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2424  -10.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  8  1  0  0  0  0
  2  4  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
  7  9  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 14 15  1  0  0  0  0
  5 18  1  0  0  0  0
  1 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  2  0  0  0  0
 22 28  1  0  0  0  0
M  CHG  2  15   1  16  -1
M  END
>  <MOL_ID>
molbank-2022-M1462-s002

>  <DOI>
10.3390/M1462

$$$$

File : molbank-2022-M1462-s002-mod.mol

 28 30  0  0  0  0  0  0  0  0  2 V2000
    2.6406   -3.2859    1.1909 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4508   -2.8041    1.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2653   -3.7316    0.9283 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2585   -1.3483    0.8596 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0653   -0.7186    0.6511 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2279   -0.4204    0.9132 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3348    0.6133    0.5797 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7197    0.7512    0.7518 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5913    1.6459    0.3745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5611    2.7771    1.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5365    1.5417   -0.6369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4746    3.7927    0.9743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4508    2.5582   -0.8331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4183    3.6837   -0.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3959    4.7739   -0.2470 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.3686    5.7656    0.4595 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.2277    4.6791   -1.1317 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2871   -1.3714    0.5246 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7261   -2.4195    1.3750 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9387   -2.9161    1.6905 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2652   -1.8574    1.9155 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1071   -4.2461    1.8288 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7570   -5.7574    3.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2489   -4.5975    3.7056 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0561   -6.4169    2.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0390   -4.0939    3.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8433   -5.9211    1.7202 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3326   -4.7535    2.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  8  1  0  0  0  0
  2  4  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
  7  9  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 14 15  1  0  0  0  0
  5 18  1  0  0  0  0
  1 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  2  0  0  0  0
 22 28  1  0  0  0  0
M  CHG  2  15   1  16  -1
M  END
>  <MOL_ID>
molbank-2022-M1462-s002-mod

>  <DOI>
10.3390/M1462

$$$$

File : molbank-2022-M1461-s002.mol

 37 41  0  0  0  0  0  0  0  0999 V2000
    7.4297   -2.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4297   -3.1164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1180   -3.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8063   -3.1164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8063   -2.3216    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1180   -1.9242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7413   -1.9242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7413   -1.1294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0530   -0.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3647   -1.1294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3647   -1.9242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0530   -2.3216    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6764   -2.3216    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6764   -3.1164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9880   -3.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9880   -4.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6764   -4.7060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3647   -4.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3647   -3.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0530   -3.1164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2997   -4.7060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2997   -5.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6338   -5.9181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9880   -5.8982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9880   -6.6930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6764   -7.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3647   -6.6930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3647   -5.8982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6764   -5.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0530   -7.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7413   -6.6930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4297   -7.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1180   -6.6930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1180   -5.8982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4297   -5.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7413   -5.8982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8063   -5.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  1  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 19 20  1  0
 16 21  1  0
 21 22  1  0
 23 22  2  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 27 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 31  1  0
 34 37  1  0
M  END
>  <MOL_ID>
molbank-2022-M1461-s002

>  <DOI>
10.3390/M1461

$$$$

File : molbank-2022-M1461-s002-mod.mol

 37 41  0  0  0  0  0  0  0  0999 V2000
    3.6201    0.0547   -2.6053 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    0.9427   -3.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6580    0.4198   -3.7967 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8322   -0.9514   -3.8357 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9488   -1.7651   -3.2899 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8710   -1.3142   -2.6819 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4028    0.5609   -1.9262 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4863   -0.3274   -1.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3651    0.1914   -0.7342 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1952    1.5033   -0.6946 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0813    2.3227   -1.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1668    1.8687   -1.8483 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8657    3.6898   -1.1788 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3318    4.1850   -0.6541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4771    3.4022   -0.6786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6627    3.8959   -0.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7020    5.1756    0.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5608    5.9545    0.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3777    5.4642   -0.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8643    6.3173   -0.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8182    3.1083   -0.1712 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0224    3.6829   -0.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1142    4.8930   -0.4312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2316    2.8416   -0.4843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4804    3.4336   -0.6811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6048    2.6426   -0.7957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4967    1.2655   -0.7159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2619    0.6724   -0.5214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1289    1.4515   -0.4101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7294    0.4077   -0.8420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9446    0.0642   -2.2540 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9906   -0.9584   -2.3936 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2398   -1.2299   -3.8791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9883   -1.6712   -4.5104 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9422   -0.6486   -4.3708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6930   -0.3771   -2.8853 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2035   -2.0148   -5.9224 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  1  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 19 20  1  0
 16 21  1  0
 21 22  1  0
 23 22  2  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 27 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 31  1  0
 34 37  1  0
M  END
>  <MOL_ID>
molbank-2022-M1461-s002-mod

>  <DOI>
10.3390/M1461

$$$$

File : molbank-2022-M1460-s002.mol

 37 39  0  0  0  0  0  0  0  0999 V2000
   21.7667   -8.7132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2217   -8.4506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6766   -8.7132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1316   -8.4506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3118   -8.4506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3118   -7.9252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8568   -8.7132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4019   -8.4505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9469   -8.7132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9469   -9.2386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4019   -9.5013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.8568   -9.2386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3118   -9.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4920   -9.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4920   -8.4506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0370   -8.7132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5821   -8.4506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4920   -7.9252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4019   -7.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8568   -7.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8568   -6.8220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4019   -6.5594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9469   -6.8220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9469   -7.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3118   -6.5594    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   21.3118   -7.6100    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   23.5865   -8.7132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5865   -8.7132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5865   -8.7132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5865   -8.7132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5865   -8.7132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5865   -8.7132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5865   -8.7132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5865   -8.7132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5865   -8.7132    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   23.5865   -8.7132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5865   -8.7132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4 27  1  0
  1  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12  7  2  0
 12 13  1  0
 10 14  1  0
  9 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  2  0
  8 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 21 25  1  0
 20 26  1  0
 35 36  2  0
 35 37  2  0
 32 33  2  0
 31 32  1  0
 31 34  1  0
 30 31  2  0
 29 30  1  0
 28 29  2  0
 28 33  1  0
 28 35  1  0
 27 35  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1 11  27  28  29  30  31  32  33  34  35  36  37
M  SBL   1  1   4
M  SMT   1 ^OTs
M  END
>  <MOL_ID>
molbank-2022-M1460-s002

>  <DOI>
10.3390/M1460

$$$$

File : molbank-2022-M1460-s002-mod.mol

 37 39  0  0  0  0  0  0  0  0999 V2000
    2.4468   -2.3665   -2.6322 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0680   -2.4707   -3.9149 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4510   -1.8183   -3.8663 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1161   -1.9299   -5.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   -2.8966   -2.5043 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6788   -3.4328   -3.4575 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5389   -2.8289   -1.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127   -2.1632   -0.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5321   -2.5304    1.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6967   -3.0751    1.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3667   -3.3207    0.0372 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6901   -3.3621   -1.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3307   -4.0129   -2.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3442   -3.4199    2.5210 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1986   -2.2975    2.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8127   -1.2773    3.2117 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5303   -1.1005    4.4348 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1199   -3.0170    2.7549 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1571   -0.6683   -0.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3284    0.0603   -0.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2764    1.4340   -0.5451 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0531    2.0757   -0.6134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1168    1.3458   -0.5143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0648   -0.0253   -0.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7458    2.3501   -0.6696 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8631   -0.7466   -0.2910 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.4079   -1.3206   -5.1943 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4327   -0.1792   -7.5829 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9091    1.1184   -7.5982 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3355    2.0555   -8.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2854    1.6950   -9.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8087    0.3976   -9.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3860   -0.5409   -8.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6601    2.7166  -10.1751 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1641   -1.3738   -6.5141 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4809   -0.9148   -6.2407 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8871   -2.6455   -7.0843 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4 27  1  0
  1  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12  7  2  0
 12 13  1  0
 10 14  1  0
  9 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  2  0
  8 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 21 25  1  0
 20 26  1  0
 35 36  2  0
 35 37  2  0
 32 33  2  0
 31 32  1  0
 31 34  1  0
 30 31  2  0
 29 30  1  0
 28 29  2  0
 28 33  1  0
 28 35  1  0
 27 35  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1 11  27  28  29  30  31  32  33  34  35  36  37
M  SBL   1  1   4
M  SMT   1 ^OTs
M  END
>  <MOL_ID>
molbank-2022-M1460-s002-mod

>  <DOI>
10.3390/M1460

$$$$

File : molbank-2022-M1459-s008.mol

 32 35  0  0  1  0  0  0  0  0  1 V2000
   23.5290  -16.2427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6808  -15.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8326  -12.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8326  -13.5827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6808  -11.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6808  -14.2477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5290  -12.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5290  -13.5827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0974  -11.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8792  -12.9178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0974  -13.9937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.6384  -10.6268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9611  -10.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2019  -12.7787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7428  -11.5638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8567   -9.5508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.5020   -9.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8247   -9.1338    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.7203   -8.1968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0655  -11.4247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6808  -10.2578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3772  -14.2477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.8326  -16.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3772  -11.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1394  -10.9193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3657   -7.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5839   -6.8428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6883   -7.7798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1249   -5.6278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2293   -6.5648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4476   -5.4888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9885   -4.2738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  3  1  0  0  0  0
  4  3  1  0  0  0  0
 11  4  1  0  0  0  0
 11 10  1  0  0  0  0
 12  9  1  0  0  0  0
 10  9  1  0  0  0  0
 13 12  1  0  0  0  0
 14 10  2  0  0  0  0
 15 13  1  0  0  0  0
 15 14  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 15 20  2  0  0  0  0
  5 21  1  0  0  0  0
  8 22  1  0  0  0  0
  2  6  1  0  0  0  0
  2 23  1  0  0  0  0
  7 24  1  0  0  0  0
  9 25  1  6  0  0  0
 18 26  1  0  0  0  0
 27 26  1  0  0  0  0
 28 26  2  0  0  0  0
 29 27  2  0  0  0  0
 30 28  1  0  0  0  0
 31 29  1  0  0  0  0
 31 30  2  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2022-M1459-s008

>  <DOI>
10.3390/M1459

$$$$

File : molbank-2022-M1459-s008-mod.mol

 32 35  0  0  1  0  0  0  0  0  1 V2000
   -5.4102    0.7991   -1.4065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0356    1.3581   -0.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1057    3.7246   -0.7443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8344    2.5371   -0.6440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7061    4.9725   -0.6835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2400    2.5807   -0.4897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0936    5.0129   -0.5234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8407    3.8574   -0.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6786    3.3155   -0.9154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7330    1.8126   -0.6572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0239    1.4660   -0.6974 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2363    3.9302    0.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4443    3.2152    0.4086 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3683    1.0896   -0.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6098    1.8985   -0.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0359    4.9769    0.6667 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4017    3.7192    1.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4381    2.9457    1.6556 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2860    5.1319    1.7838 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6795    1.5160   -0.7105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9745    6.1113   -0.7764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1851    3.9494   -0.2791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3908    0.7916    0.9542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7887    6.3480   -0.4507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1880    3.6212   -2.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4822    3.4970    2.4033 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0059    2.8016    3.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0027    4.7389    2.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0380    3.3490    4.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0313    5.2829    2.8059 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5502    4.5880    3.8830 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6761    5.1824    4.6893 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  3  1  0  0  0  0
  4  3  1  0  0  0  0
 11  4  1  0  0  0  0
 11 10  1  0  0  0  0
 12  9  1  0  0  0  0
 10  9  1  0  0  0  0
 13 12  1  0  0  0  0
 14 10  2  0  0  0  0
 15 13  1  0  0  0  0
 15 14  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 15 20  2  0  0  0  0
  5 21  1  0  0  0  0
  8 22  1  0  0  0  0
  2  6  1  0  0  0  0
  2 23  1  0  0  0  0
  7 24  1  0  0  0  0
  9 25  1  0  0  0  0
 18 26  1  0  0  0  0
 27 26  1  0  0  0  0
 28 26  2  0  0  0  0
 29 27  2  0  0  0  0
 30 28  1  0  0  0  0
 31 29  1  0  0  0  0
 31 30  2  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2022-M1459-s008-mod

>  <DOI>
10.3390/M1459

$$$$

File : molbank-2022-M1459-s007.mol

 35 38  0  0  1  0  0  0  0  0  1 V2000
   23.1077  -17.9274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2595  -17.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4113  -13.9374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4113  -15.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2595  -13.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2595  -15.9324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1077  -13.9374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1077  -15.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6762  -13.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4579  -14.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6762  -15.6784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.2172  -12.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5398  -12.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7806  -14.4634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3216  -13.2484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4354  -11.2355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.0808  -10.9575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4035  -10.8184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.2991   -9.8815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6443  -13.1094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2595  -11.9425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9560  -15.9324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.4113  -17.9274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9560  -13.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7182  -12.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9444   -9.6034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1627   -8.5275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2671   -9.4644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7036   -7.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8081   -8.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0263   -7.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5673   -5.9585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7823   -6.4994    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   31.3523   -5.4175    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   33.1082   -4.7435    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  3  1  0  0  0  0
  4  3  1  0  0  0  0
 11  4  1  0  0  0  0
 11 10  1  0  0  0  0
 12  9  1  0  0  0  0
 10  9  1  0  0  0  0
 13 12  1  0  0  0  0
 14 10  2  0  0  0  0
 15 13  1  0  0  0  0
 15 14  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 15 20  2  0  0  0  0
  5 21  1  0  0  0  0
  8 22  1  0  0  0  0
  2  6  1  0  0  0  0
  2 23  1  0  0  0  0
  7 24  1  0  0  0  0
  9 25  1  6  0  0  0
 18 26  1  0  0  0  0
 27 26  1  0  0  0  0
 28 26  2  0  0  0  0
 29 27  2  0  0  0  0
 30 28  1  0  0  0  0
 31 29  1  0  0  0  0
 31 30  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2022-M1459-s007

>  <DOI>
10.3390/M1459

$$$$

File : molbank-2022-M1459-s007-mod.mol

 35 38  0  0  1  0  0  0  0  0  1 V2000
   -5.4102    0.7991   -1.4065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0356    1.3581   -0.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1057    3.7246   -0.7443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8344    2.5371   -0.6440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7061    4.9725   -0.6835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2400    2.5807   -0.4897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0936    5.0129   -0.5234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8407    3.8574   -0.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6786    3.3155   -0.9154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7330    1.8126   -0.6572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0239    1.4660   -0.6974 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2363    3.9302    0.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4443    3.2152    0.4086 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3683    1.0896   -0.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6098    1.8985   -0.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0359    4.9769    0.6667 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4017    3.7192    1.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4381    2.9457    1.6556 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2860    5.1319    1.7838 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6795    1.5160   -0.7105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9745    6.1113   -0.7764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1851    3.9494   -0.2791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3908    0.7916    0.9542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7887    6.3480   -0.4507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1880    3.6212   -2.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4822    3.4970    2.4033 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0059    2.8016    3.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0027    4.7389    2.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0380    3.3490    4.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0313    5.2829    2.8059 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5502    4.5880    3.8830 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6761    5.1824    4.6893 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9012    4.7857    4.1424 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5832    6.5780    4.6618 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5893    4.7351    6.0120 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  3  1  0  0  0  0
  4  3  1  0  0  0  0
 11  4  1  0  0  0  0
 11 10  1  0  0  0  0
 12  9  1  0  0  0  0
 10  9  1  0  0  0  0
 13 12  1  0  0  0  0
 14 10  2  0  0  0  0
 15 13  1  0  0  0  0
 15 14  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 15 20  2  0  0  0  0
  5 21  1  0  0  0  0
  8 22  1  0  0  0  0
  2  6  1  0  0  0  0
  2 23  1  0  0  0  0
  7 24  1  0  0  0  0
  9 25  1  0  0  0  0
 18 26  1  0  0  0  0
 27 26  1  0  0  0  0
 28 26  2  0  0  0  0
 29 27  2  0  0  0  0
 30 28  1  0  0  0  0
 31 29  1  0  0  0  0
 31 30  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2022-M1459-s007-mod

>  <DOI>
10.3390/M1459

$$$$

File : molbank-2022-M1459-s006.mol

 32 35  0  0  1  0  0  0  0  0  1 V2000
   23.5194  -16.7052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6712  -16.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8230  -12.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8230  -14.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6712  -12.0503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6712  -14.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5194  -12.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5194  -14.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0878  -12.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8696  -13.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0878  -14.4562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.6288  -11.0893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9515  -10.9503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1923  -13.2413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7332  -12.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8470  -10.0134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.4924   -9.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8151   -9.5963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.7107   -8.6593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0559  -11.8872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6712  -10.7203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3676  -14.7103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.8230  -16.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3676  -12.0503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1298  -11.3818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3561   -8.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5743   -7.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6787   -8.2423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1153   -6.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2197   -7.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4379   -5.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9789   -4.7363    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  3  1  0  0  0  0
  4  3  1  0  0  0  0
 11  4  1  0  0  0  0
 11 10  1  0  0  0  0
 12  9  1  0  0  0  0
 10  9  1  0  0  0  0
 13 12  1  0  0  0  0
 14 10  2  0  0  0  0
 15 13  1  0  0  0  0
 15 14  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 15 20  2  0  0  0  0
  5 21  1  0  0  0  0
  8 22  1  0  0  0  0
  2  6  1  0  0  0  0
  2 23  1  0  0  0  0
  7 24  1  0  0  0  0
  9 25  1  6  0  0  0
 18 26  1  0  0  0  0
 27 26  1  0  0  0  0
 28 26  2  0  0  0  0
 29 27  2  0  0  0  0
 30 28  1  0  0  0  0
 31 29  1  0  0  0  0
 31 30  2  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2022-M1459-s006

>  <DOI>
10.3390/M1459

$$$$

File : molbank-2022-M1459-s006-mod.mol

 32 35  0  0  1  0  0  0  0  0  1 V2000
    4.7045   11.9641    3.1795 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0800   10.8391    3.4376 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9159    8.3080    0.6315 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5120    9.1522    1.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2423    8.1824    0.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4689    9.9329    2.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1866    8.9482    0.9378 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8166    9.7987    1.9584 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6661    7.6785    0.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6323    8.0888    1.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1829    9.0805    1.8612 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7245    6.1705    0.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4660    5.4842    0.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4271    7.4895    1.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2576    6.3417    0.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7786    5.5707    0.0405 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3795    4.1049    0.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1716    3.5067    0.0252 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6349    3.2720    0.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2117    6.1186   -0.2669 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6096    7.3482   -0.7558 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7705   10.5238    2.5935 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1451   10.3766    4.8704 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6408    8.8428    0.5568 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3060    8.2382   -1.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8382    2.6921   -1.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6827    2.6196   -2.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3384    1.9539   -1.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3509    1.8136   -3.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6649    1.1497   -2.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1784    1.0791   -3.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2726   -0.0229   -4.6794 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  3  1  0  0  0  0
  4  3  1  0  0  0  0
 11  4  1  0  0  0  0
 11 10  1  0  0  0  0
 12  9  1  0  0  0  0
 10  9  1  0  0  0  0
 13 12  1  0  0  0  0
 14 10  2  0  0  0  0
 15 13  1  0  0  0  0
 15 14  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 15 20  2  0  0  0  0
  5 21  1  0  0  0  0
  8 22  1  0  0  0  0
  2  6  1  0  0  0  0
  2 23  1  0  0  0  0
  7 24  1  0  0  0  0
  9 25  1  0  0  0  0
 18 26  1  0  0  0  0
 27 26  1  0  0  0  0
 28 26  2  0  0  0  0
 29 27  2  0  0  0  0
 30 28  1  0  0  0  0
 31 29  1  0  0  0  0
 31 30  2  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2022-M1459-s006-mod

>  <DOI>
10.3390/M1459

$$$$

File : molbank-2022-M1459-s005.mol

 32 35  0  0  1  0  0  0  0  0  1 V2000
   23.5194  -16.7052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6712  -16.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8230  -12.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8230  -14.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6712  -12.0503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6712  -14.7102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5194  -12.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5194  -14.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0879  -12.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8696  -13.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0879  -14.4562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.6288  -11.0893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9515  -10.9503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1923  -13.2412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7332  -12.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8471  -10.0133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.4925   -9.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8151   -9.5963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.7107   -8.6593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0559  -11.8872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6712  -10.7203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3676  -14.7102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.8230  -16.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3676  -12.0503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1298  -11.3818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3561   -8.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5743   -7.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6788   -8.2422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1153   -6.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2197   -7.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4380   -5.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9789   -4.7363    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  3  1  0  0  0  0
  4  3  1  0  0  0  0
 11  4  1  0  0  0  0
 11 10  1  0  0  0  0
 12  9  1  0  0  0  0
 10  9  1  0  0  0  0
 13 12  1  0  0  0  0
 14 10  2  0  0  0  0
 15 13  1  0  0  0  0
 15 14  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 15 20  2  0  0  0  0
  5 21  1  0  0  0  0
  8 22  1  0  0  0  0
  2  6  1  0  0  0  0
  2 23  1  0  0  0  0
  7 24  1  0  0  0  0
  9 25  1  6  0  0  0
 18 26  1  0  0  0  0
 27 26  1  0  0  0  0
 28 26  2  0  0  0  0
 29 27  2  0  0  0  0
 30 28  1  0  0  0  0
 31 29  1  0  0  0  0
 31 30  2  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2022-M1459-s005

>  <DOI>
10.3390/M1459

$$$$

File : molbank-2022-M1459-s005-mod.mol

 32 35  0  0  1  0  0  0  0  0  1 V2000
    4.7029   11.9642    3.1803 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0785   10.8392    3.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9148    8.3086    0.6317 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5107    9.1527    1.6691 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2412    8.1831    0.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4676    9.9333    2.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1854    8.9490    0.9382 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8152    9.7994    1.9588 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6651    7.6789    0.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6312    8.0891    1.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1817    9.0808    1.8614 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7237    6.1709    0.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4654    5.4844    0.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4261    7.4896    1.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2568    6.3418    0.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7779    5.5713    0.0401 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3791    4.1052    0.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1713    3.5067    0.0251 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6346    3.2725    0.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2110    6.1184   -0.2670 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6087    7.3490   -0.7556 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7690   10.5249    2.5937 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1436   10.3764    4.8709 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6396    8.8437    0.5572 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3051    8.2387   -1.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8381    2.6921   -1.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6826    2.6197   -2.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3384    1.9537   -1.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3512    1.8138   -3.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6648    1.1494   -2.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1786    1.0789   -3.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2352    0.0672   -4.5594 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  3  1  0  0  0  0
  4  3  1  0  0  0  0
 11  4  1  0  0  0  0
 11 10  1  0  0  0  0
 12  9  1  0  0  0  0
 10  9  1  0  0  0  0
 13 12  1  0  0  0  0
 14 10  2  0  0  0  0
 15 13  1  0  0  0  0
 15 14  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 15 20  2  0  0  0  0
  5 21  1  0  0  0  0
  8 22  1  0  0  0  0
  2  6  1  0  0  0  0
  2 23  1  0  0  0  0
  7 24  1  0  0  0  0
  9 25  1  0  0  0  0
 18 26  1  0  0  0  0
 27 26  1  0  0  0  0
 28 26  2  0  0  0  0
 29 27  2  0  0  0  0
 30 28  1  0  0  0  0
 31 29  1  0  0  0  0
 31 30  2  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2022-M1459-s005-mod

>  <DOI>
10.3390/M1459

$$$$

File : molbank-2022-M1459-s004.mol

  0  0  0  0  0  0  0  0  0  0999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 35 0 0 1
M  V30 BEGIN ATOM
M  V30 1 O 12.1922 -16.1288 0 0
M  V30 2 C 13.344 -15.4639 0 0
M  V30 3 C 14.4958 -12.1389 0 0
M  V30 4 C 14.4958 -13.4689 0 0
M  V30 5 C 13.344 -11.4739 0 0
M  V30 6 C 13.344 -14.1339 0 0
M  V30 7 C 12.1922 -12.1389 0 0
M  V30 8 C 12.1922 -13.4689 0 0
M  V30 9 C 15.7607 -11.7279 0 0
M  V30 10 C 16.5424 -12.8039 0 0
M  V30 11 O 15.7607 -13.8799 0 0
M  V30 12 C 16.3017 -10.513 0 0
M  V30 13 C 17.6243 -10.3739 0 0
M  V30 14 C 17.8651 -12.6649 0 0
M  V30 15 C 18.4061 -11.4499 0 0
M  V30 16 O 15.5199 -9.437 0 0
M  V30 17 C 18.1653 -9.1589 0 0
M  V30 18 N 19.488 -9.0199 0 0
M  V30 19 C 17.3835 -8.083 0 0
M  V30 20 O 19.7288 -11.3109 0 0
M  V30 21 O 13.344 -10.144 0 0
M  V30 22 O 11.0405 -14.1339 0 0
M  V30 23 C 14.4958 -16.1288 0 0
M  V30 24 C 11.0405 -11.4739 0 0
M  V30 25 C 14.8027 -10.8055 0 0
M  V30 26 C 20.0289 -7.8049 0 0
M  V30 27 C 19.2472 -6.729 0 0
M  V30 28 C 21.3516 -7.6659 0 0
M  V30 29 C 19.7881 -5.514 0 0
M  V30 30 C 21.8926 -6.4509 0 0
M  V30 31 C 21.1108 -5.375 0 0
M  V30 32 Cl 21.6518 -4.16 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 5 3
M  V30 3 2 6 4
M  V30 4 1 7 5
M  V30 5 1 8 6
M  V30 6 2 8 7
M  V30 7 1 9 3
M  V30 8 1 4 3
M  V30 9 1 11 4
M  V30 10 1 11 10
M  V30 11 1 12 9
M  V30 12 1 10 9
M  V30 13 1 13 12
M  V30 14 2 14 10
M  V30 15 1 15 13
M  V30 16 1 15 14
M  V30 17 2 12 16
M  V30 18 2 13 17
M  V30 19 1 17 18
M  V30 20 1 17 19
M  V30 21 2 15 20
M  V30 22 1 5 21
M  V30 23 1 8 22
M  V30 24 1 2 6
M  V30 25 1 2 23
M  V30 26 1 7 24
M  V30 27 1 9 25 CFG=3
M  V30 28 1 18 26
M  V30 29 1 27 26
M  V30 30 2 28 26
M  V30 31 2 29 27
M  V30 32 1 30 28
M  V30 33 1 31 29
M  V30 34 2 31 30
M  V30 35 1 31 32
M  V30 END BOND
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2022-M1459-s004

>  <DOI>
10.3390/M1459

$$$$

File : molbank-2022-M1459-s004-mod.mol

  0  0  0  0  0  0  0  0  0  0999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 35 0 0 1
M  V30 BEGIN ATOM
M  V30 1 O  4.702904 11.964191 3.180323 0
M  V30 2 C  5.078483 10.839190 3.438178 0
M  V30 3 C  4.914788 8.308582 0.631723 0
M  V30 4 C  4.510747 9.152676 1.669075 0
M  V30 5 C  6.241231 8.183133 0.249346 0
M  V30 6 C  5.467572 9.933280 2.359112 0
M  V30 7 C  7.185391 8.948970 0.938185 0
M  V30 8 C  6.815246 9.799352 1.958773 0
M  V30 9 C  3.665073 7.678915 0.108518 0
M  V30 10 C  2.631158 8.089099 1.155400 0
M  V30 11 O  3.181651 9.080753 1.861383 0
M  V30 12 C  3.723728 6.170943 0.098411 0
M  V30 13 C  2.465373 5.484416 0.156409 0
M  V30 14 C  1.426145 7.489567 1.244025 0
M  V30 15 C  1.256842 6.341790 0.317161 0
M  V30 16 O  4.777910 5.571345 0.040101 0
M  V30 17 C  2.379095 4.105167 0.073650 0
M  V30 18 N  1.171347 3.506723 0.025099 0
M  V30 19 C  3.634623 3.272453 0.037809 0
M  V30 20 O  0.211037 6.118441 -0.267030 0
M  V30 21 O  6.608667 7.348990 -0.755613 0
M  V30 22 O  7.768959 10.524880 2.593713 0
M  V30 23 C  5.143648 10.376388 4.870873 0
M  V30 24 C  8.639642 8.843733 0.557230 0
M  V30 25 C  3.305062 8.238686 -1.269142 0
M  V30 26 C  0.838120 2.692070 -1.060896 0
M  V30 27 C  1.682639 2.619728 -2.161498 0
M  V30 28 C  -0.338392 1.953678 -1.041730 0
M  V30 29 C  1.351157 1.813781 -3.232719 0
M  V30 30 C  -0.664826 1.149395 -2.115748 0
M  V30 31 C  0.178635 1.078904 -3.210712 0
M  V30 32 Cl -0.235191 0.067207 -4.559382 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 24 1 2 6
M  V30 25 1 2 23
M  V30 2 2 5 3
M  V30 7 1 9 3
M  V30 8 1 4 3
M  V30 3 2 6 4
M  V30 9 1 11 4
M  V30 4 1 7 5
M  V30 22 1 5 21
M  V30 5 1 8 6
M  V30 6 2 8 7
M  V30 26 1 7 24
M  V30 23 1 8 22
M  V30 11 1 12 9
M  V30 12 1 10 9
M  V30 27 1 9 25
M  V30 10 1 11 10
M  V30 14 2 14 10
M  V30 13 1 13 12
M  V30 17 2 12 16
M  V30 15 1 15 13
M  V30 18 2 13 17
M  V30 16 1 15 14
M  V30 21 2 15 20
M  V30 19 1 17 18
M  V30 20 1 17 19
M  V30 28 1 18 26
M  V30 29 1 27 26
M  V30 30 2 28 26
M  V30 31 2 29 27
M  V30 32 1 30 28
M  V30 33 1 31 29
M  V30 34 2 31 30
M  V30 35 1 31 32
M  V30 END BOND
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2022-M1459-s004-mod

>  <DOI>
10.3390/M1459

$$$$

File : molbank-2022-M1459-s003.mol

  0  0  0  0  0  0  0  0  0  0999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 34 0 0 1
M  V30 BEGIN ATOM
M  V30 1 O 8.6899 -18.2716 0 0
M  V30 2 C 9.8417 -17.6067 0 0
M  V30 3 C 10.9935 -14.2817 0 0
M  V30 4 C 10.9935 -15.6117 0 0
M  V30 5 C 9.8417 -13.6167 0 0
M  V30 6 C 9.8417 -16.2767 0 0
M  V30 7 C 8.6899 -14.2817 0 0
M  V30 8 C 8.6899 -15.6117 0 0
M  V30 9 C 12.2584 -13.8707 0 0
M  V30 10 C 13.0401 -14.9467 0 0
M  V30 11 O 12.2584 -16.0227 0 0
M  V30 12 C 12.7993 -12.6558 0 0
M  V30 13 C 14.122 -12.5167 0 0
M  V30 14 C 14.3628 -14.8077 0 0
M  V30 15 C 14.9037 -13.5927 0 0
M  V30 16 O 12.0176 -11.5798 0 0
M  V30 17 C 14.6629 -11.3017 0 0
M  V30 18 N 15.9856 -11.1627 0 0
M  V30 19 C 13.8812 -10.2258 0 0
M  V30 20 O 16.2264 -13.4537 0 0
M  V30 21 O 9.8417 -12.2868 0 0
M  V30 22 O 7.5381 -16.2767 0 0
M  V30 23 C 10.9935 -18.2716 0 0
M  V30 24 C 7.5381 -13.6167 0 0
M  V30 25 C 11.3003 -12.9483 0 0
M  V30 26 C 16.5266 -9.9477 0 0
M  V30 27 C 15.7448 -8.8718 0 0
M  V30 28 C 17.8493 -9.8087 0 0
M  V30 29 C 16.2858 -7.6568 0 0
M  V30 30 C 18.3902 -8.5937 0 0
M  V30 31 C 17.6085 -7.5178 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 5 3
M  V30 3 2 6 4
M  V30 4 1 7 5
M  V30 5 1 8 6
M  V30 6 2 8 7
M  V30 7 1 9 3
M  V30 8 1 4 3
M  V30 9 1 11 4
M  V30 10 1 11 10
M  V30 11 1 12 9
M  V30 12 1 10 9
M  V30 13 1 13 12
M  V30 14 2 14 10
M  V30 15 1 15 13
M  V30 16 1 15 14
M  V30 17 2 12 16
M  V30 18 2 13 17
M  V30 19 1 17 18
M  V30 20 1 17 19
M  V30 21 2 15 20
M  V30 22 1 5 21
M  V30 23 1 8 22
M  V30 24 1 2 6
M  V30 25 1 2 23
M  V30 26 1 7 24
M  V30 27 1 9 25 CFG=3
M  V30 28 1 18 26
M  V30 29 1 27 26
M  V30 30 2 28 26
M  V30 31 2 29 27
M  V30 32 1 30 28
M  V30 33 1 31 29
M  V30 34 2 31 30
M  V30 END BOND
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2022-M1459-s003

>  <DOI>
10.3390/M1459

$$$$

File : molbank-2022-M1459-s003-mod.mol

  0  0  0  0  0  0  0  0  0  0999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 34 0 0 1
M  V30 BEGIN ATOM
M  V30 1 O  -5.244371 -6.496209 -2.194086 0
M  V30 2 C  -4.242549 -6.073920 -2.733714 0
M  V30 3 C  -1.660492 -4.445122 -0.500564 0
M  V30 4 C  -2.822019 -4.627379 -1.255202 0
M  V30 5 C  -0.672616 -5.413367 -0.411101 0
M  V30 6 C  -3.031679 -5.842491 -1.948421 0
M  V30 7 C  -0.878259 -6.609365 -1.103737 0
M  V30 8 C  -2.019611 -6.822307 -1.847865 0
M  V30 9 C  -1.784697 -3.090858 0.117944 0
M  V30 10 C  -2.995174 -2.510207 -0.610602 0
M  V30 11 O  -3.610366 -3.539204 -1.200119 0
M  V30 12 C  -0.606435 -2.195917 -0.179060 0
M  V30 13 C  -0.851400 -0.783178 -0.129396 0
M  V30 14 C  -3.282490 -1.192611 -0.583042 0
M  V30 15 C  -2.262406 -0.370010 0.115431 0
M  V30 16 O  0.489847 -2.646599 -0.442209 0
M  V30 17 C  0.162856 0.142532 -0.304501 0
M  V30 18 N  -0.085300 1.456529 -0.127304 0
M  V30 19 C  1.544243 -0.317705 -0.693089 0
M  V30 20 O  -2.556143 0.569703 0.833425 0
M  V30 21 O  0.450786 -5.207831 0.321338 0
M  V30 22 O  -2.173985 -8.001770 -2.499128 0
M  V30 23 C  -4.247103 -5.788209 -4.213375 0
M  V30 24 C  0.169710 -7.690189 -1.035704 0
M  V30 25 C  -2.046529 -3.197415 1.621602 0
M  V30 26 C  0.603687 2.171328 0.856229 0
M  V30 27 C  0.475217 3.552539 0.931610 0
M  V30 28 C  1.414104 1.501690 1.764380 0
M  V30 29 C  1.157116 4.255743 1.905075 0
M  V30 30 C  2.097290 2.211659 2.732035 0
M  V30 31 C  1.967138 3.586540 2.804228 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 24 1 2 6
M  V30 25 1 2 23
M  V30 2 2 5 3
M  V30 7 1 9 3
M  V30 8 1 4 3
M  V30 3 2 6 4
M  V30 9 1 11 4
M  V30 4 1 7 5
M  V30 22 1 5 21
M  V30 5 1 8 6
M  V30 6 2 8 7
M  V30 26 1 7 24
M  V30 23 1 8 22
M  V30 11 1 12 9
M  V30 12 1 10 9
M  V30 27 1 9 25
M  V30 10 1 11 10
M  V30 14 2 14 10
M  V30 13 1 13 12
M  V30 17 2 12 16
M  V30 15 1 15 13
M  V30 18 2 13 17
M  V30 16 1 15 14
M  V30 21 2 15 20
M  V30 19 1 17 18
M  V30 20 1 17 19
M  V30 28 1 18 26
M  V30 29 1 27 26
M  V30 30 2 28 26
M  V30 31 2 29 27
M  V30 32 1 30 28
M  V30 33 1 31 29
M  V30 34 2 31 30
M  V30 END BOND
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2022-M1459-s003-mod

>  <DOI>
10.3390/M1459

$$$$

File : molbank-2022-M1459-s002.mol

  0  0  0  0  0  0  0  0  0  0999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 27 0 0 1
M  V30 BEGIN ATOM
M  V30 1 O 7.6582 -12.9232 0 0
M  V30 2 C 8.81 -12.2582 0 0
M  V30 3 C 9.9618 -8.9333 0 0
M  V30 4 C 9.9618 -10.2633 0 0
M  V30 5 C 8.81 -8.2683 0 0
M  V30 6 C 8.81 -10.9283 0 0
M  V30 7 C 7.6582 -8.9333 0 0
M  V30 8 C 7.6582 -10.2633 0 0
M  V30 9 C 11.2267 -8.5223 0 0
M  V30 10 C 12.0084 -9.5983 0 0
M  V30 11 O 11.2267 -10.6743 0 0
M  V30 12 C 11.7676 -7.3073 0 0
M  V30 13 C 13.0903 -7.1683 0 0
M  V30 14 C 13.3311 -9.4593 0 0
M  V30 15 C 13.872 -8.2443 0 0
M  V30 16 O 10.9859 -6.2314 0 0
M  V30 17 C 13.6313 -5.9533 0 0
M  V30 18 C 14.9539 -5.8143 0 0
M  V30 19 O 12.8495 -4.8774 0 0
M  V30 20 O 15.1947 -8.1053 0 0
M  V30 21 O 8.81 -6.9383 0 0
M  V30 22 O 6.5064 -10.9283 0 0
M  V30 23 C 9.9618 -12.9232 0 0
M  V30 24 C 6.5064 -8.2683 0 0
M  V30 25 C 10.2686 -7.5998 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 5 3
M  V30 3 2 6 4
M  V30 4 1 7 5
M  V30 5 1 8 6
M  V30 6 2 8 7
M  V30 7 1 9 3
M  V30 8 1 4 3
M  V30 9 1 11 4
M  V30 10 1 11 10
M  V30 11 1 12 9
M  V30 12 1 10 9
M  V30 13 1 13 12
M  V30 14 2 14 10
M  V30 15 2 15 13
M  V30 16 1 15 14
M  V30 17 2 12 16
M  V30 18 1 13 17
M  V30 19 1 17 18
M  V30 20 2 17 19
M  V30 21 1 15 20
M  V30 22 1 5 21
M  V30 23 1 8 22
M  V30 24 1 2 6
M  V30 25 1 2 23
M  V30 26 1 7 24
M  V30 27 1 9 25 CFG=3
M  V30 END BOND
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2022-M1459-s002

>  <DOI>
10.3390/M1459

$$$$

File : molbank-2022-M1459-s002-mod.mol

  0  0  0  0  0  0  0  0  0  0999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 27 0 0 1
M  V30 BEGIN ATOM
M  V30 1 O  -0.049829 -4.759434 2.831025 0
M  V30 2 C  0.349672 -3.678946 3.213244 0
M  V30 3 C  -0.715193 -0.553007 1.429751 0
M  V30 4 C  -0.005085 -1.711914 1.735161 0
M  V30 5 C  -1.778596 -0.146138 2.210096 0
M  V30 6 C  -0.382714 -2.463310 2.863172 0
M  V30 7 C  -2.157353 -0.888990 3.324153 0
M  V30 8 C  -1.467052 -2.040228 3.653642 0
M  V30 9 C  -0.039918 -0.013658 0.192524 0
M  V30 10 C  1.319793 -0.707031 0.304061 0
M  V30 11 O  0.981505 -1.909583 0.809823 0
M  V30 12 C  -0.027233 1.492525 0.223182 0
M  V30 13 C  1.216381 2.129742 -0.028938 0
M  V30 14 C  2.425096 -0.014903 0.016522 0
M  V30 15 C  2.379055 1.365635 -0.229994 0
M  V30 16 O  -1.034984 2.132112 0.448066 0
M  V30 17 C  1.285533 3.539476 -0.078460 0
M  V30 18 C  0.579379 4.290367 -1.177804 0
M  V30 19 O  1.914137 4.146664 0.764977 0
M  V30 20 O  3.492197 1.982741 -0.676659 0
M  V30 21 O  -2.457624 0.983880 1.889585 0
M  V30 22 O  -1.835709 -2.763255 4.740112 0
M  V30 23 C  1.600762 -3.590655 4.048725 0
M  V30 24 C  -3.319954 -0.438745 4.170727 0
M  V30 25 C  -0.784475 -0.496687 -1.053757 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 24 1 2 6
M  V30 25 1 2 23
M  V30 2 2 5 3
M  V30 7 1 9 3
M  V30 8 1 4 3
M  V30 3 2 6 4
M  V30 9 1 11 4
M  V30 4 1 7 5
M  V30 22 1 5 21
M  V30 5 1 8 6
M  V30 6 2 8 7
M  V30 26 1 7 24
M  V30 23 1 8 22
M  V30 11 1 12 9
M  V30 12 1 10 9
M  V30 27 1 9 25
M  V30 10 1 11 10
M  V30 14 2 14 10
M  V30 13 1 13 12
M  V30 17 2 12 16
M  V30 15 2 15 13
M  V30 18 1 13 17
M  V30 16 1 15 14
M  V30 21 1 15 20
M  V30 19 1 17 18
M  V30 20 2 17 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2022-M1459-s002-mod

>  <DOI>
10.3390/M1459

$$$$

File : molbank-2022-M1458-s002.mol

 26 28  0  0  0  0  0  0  0  0999 V2000
    0.9854   -2.2809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8104   -2.2809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0652   -1.4962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3979   -1.0114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7306   -1.4962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3979   -0.1864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0541   -1.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6670   -1.7932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4518   -1.5384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0652   -2.0906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8934   -2.8972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1087   -3.1525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4957   -2.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5438   -0.4309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3620   -0.6843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1023    0.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4516    0.8706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2531    0.4416    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0247    0.7338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1577    1.5481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5093    2.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6268    2.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4032    3.1525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0618    2.6133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9337    1.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8482    0.6765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  4  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  7 14  1  0
 14 15  2  0
 16 17  1  0
 17 18  1  0
 18 14  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 16 26  1  0
M  END
>  <MOL_ID>
molbank-2022-M1458-s002

>  <DOI>
10.3390/M1458

$$$$

File : molbank-2022-M1458-s002-mod.mol

 26 28  0  0  0  0  0  0  0  0999 V2000
    0.2805    1.2528   -0.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4104   -0.2621   -0.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8434   -0.4715   -0.5453 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4819    0.6970   -0.4178 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6690    1.7359   -0.1819 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6887    0.8065   -0.5083 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0939    3.1263   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1228    3.1986    1.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7441    3.5625    2.3759 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6878    3.6285    3.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0102    3.3304    3.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3889    2.9665    1.8344 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4443    2.8955    0.8277 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6933    3.6391   -1.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1363    2.8592   -2.1019 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1311    6.3958    0.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0985    5.8995   -0.5973 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7371    4.9643   -1.5268 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4233    5.4697   -2.7184 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4476    5.5488   -3.8642 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7213    6.7059   -4.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8267    6.7786   -5.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6584    5.6942   -5.9668 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3847    4.5371   -5.7561 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2831    4.4662   -4.7079 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0990    7.2098   -0.2486 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  4  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  7 14  1  0
 14 15  2  0
 16 17  1  0
 17 18  1  0
 18 14  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 16 26  1  0
M  END
>  <MOL_ID>
molbank-2022-M1458-s002-mod

>  <DOI>
10.3390/M1458

$$$$

File : molbank-2022-M1457-s003.mol

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.1434   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  1
  3  4  2  0
  4  5  1  1
  5  6  2  0
  6  1  1  1
  4  7  1  1
  7  8  2  0
  8  9  1  1
  9 10  2  0
 10  5  1  1
 12 11  1  6
 12 13  1  1
 13 14  1  1
 14 10  1  1
 13 15  1  1
 15 16  1  1
 12 17  1  1
 15 18  1  6
M  END
>  <MOL_ID>
molbank-2022-M1457-s003

>  <DOI>
10.3390/M1457

$$$$

File : molbank-2022-M1457-s003-mod.mol

 18 19  0  0  0  0  0  0  0  0999 V2000
    0.9735    2.1595    1.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2825    1.5858    1.2682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4192    2.3088    1.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3280    3.6570    0.6878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0503    4.2407    0.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1004    3.4613    0.7045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4790    4.4369    0.4823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3520    5.7385    0.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0956    6.3123   -0.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0408    5.5881    0.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4192    6.8280   -3.1977 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1099    6.8409   -1.8026 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8060    6.0773   -1.5622 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3898    6.2272   -0.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0156    4.5963   -1.8839 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2899    4.4332   -3.3802 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9487    8.2869   -1.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1293    4.1000   -1.1386 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 12 11  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 13 15  1  0
 15 16  1  0
 12 17  1  0
 15 18  1  0
M  END
>  <MOL_ID>
molbank-2022-M1457-s003-mod

>  <DOI>
10.3390/M1457

$$$$

File : molbank-2022-M1457-s002.mol

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.1434   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  1
  3  4  2  0
  4  5  1  1
  5  6  2  0
  6  1  1  1
  4  7  1  1
  7  8  2  0
  8  9  1  1
  9 10  2  0
 10  5  1  1
 12 11  1  1
 12 13  1  1
 13 14  1  1
 14 10  1  1
 13 15  1  1
 15 16  1  1
 12 17  1  1
 15 18  1  1
M  END
>  <MOL_ID>
molbank-2022-M1457-s002

>  <DOI>
10.3390/M1457

$$$$

File : molbank-2022-M1457-s002-mod.mol

 18 19  0  0  0  0  0  0  0  0999 V2000
   -2.7060    5.2776    0.8989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5046    5.9635    1.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3103    5.3154    0.9826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2852    3.9341    0.7267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5074    3.2363    0.5578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7204    3.9394    0.6497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9281    3.2306    0.6343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9135    1.8929    0.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2884    1.2068    0.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4821    1.8557    0.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9974   -1.2946   -1.0016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2510   -0.0098   -1.5735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0228    0.8832   -1.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7703    1.0967    0.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2675    2.2347   -2.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6799    2.0110   -3.5168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4561    0.6284   -0.8796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0689    3.0117   -2.0189 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 12 11  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 13 15  1  0
 15 16  1  0
 12 17  1  0
 15 18  1  0
M  END
>  <MOL_ID>
molbank-2022-M1457-s002-mod

>  <DOI>
10.3390/M1457

$$$$

File : molbank-2022-M1456-s002.mol

 20 20  0  0  0  0  0  0  0  0999 V2000
   -2.8579   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  2  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 10 16  1  0
 10 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
M  END
>  <MOL_ID>
molbank-2022-M1456-s002

>  <DOI>
10.3390/M1456

$$$$

File : molbank-2022-M1456-s002-mod.mol

 20 20  0  0  0  0  0  0  0  0999 V2000
    2.3960    0.0285   -0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3773    1.4107   -0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1710    2.0855    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0167    1.3781    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2084   -0.6789   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2926   -0.7753    0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3742   -1.6492   -1.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3484   -1.6492    1.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4421   -0.7699   -2.4644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4437   -2.8481    1.1208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2923   -1.0959    2.4588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3513   -1.9984    3.5947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2745   -1.1911    4.8921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4332   -0.3627    5.0069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5196   -1.3224   -3.6853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4269    0.4323   -2.3452 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5819   -0.4147   -4.8169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6657   -1.2217   -6.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8957   -1.9485   -6.1443 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  2  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 10 16  1  0
 10 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
M  END
>  <MOL_ID>
molbank-2022-M1456-s002-mod

>  <DOI>
10.3390/M1456

$$$$

File : molbank-2022-M1455-s002.mol

 15 15  0  0  0  0  0  0  0  0999 V2000
    0.7145   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.2062    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.2062    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.4438    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.2687    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.4438    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.2687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  1  7  1  0
  5  8  1  0
  2  9  1  0
  3 10  1  0
  4 11  1  0
  6 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
M  END
>  <MOL_ID>
molbank-2022-M1455-s002

>  <DOI>
10.3390/M1455

$$$$

File : molbank-2022-M1455-s002-mod.mol

 15 15  0  0  0  0  0  0  0  0999 V2000
   -1.9178    2.2854   -1.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1257    2.9543   -1.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7220    3.2840    0.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1143    2.9413    1.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9091    2.2672    1.2322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3022    1.9311    0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1021    1.8428   -2.8328 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0814    1.8004    2.8671 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.9643    3.4279   -2.7960 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -5.3726    4.2065    0.0504 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.9373    3.3972    2.8747 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0144    1.2107    0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1431    1.9002    0.0013 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9612    1.3846   -0.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  1  7  1  0
  5  8  1  0
  2  9  1  0
  3 10  1  0
  4 11  1  0
  6 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
M  END
>  <MOL_ID>
molbank-2022-M1455-s002-mod

>  <DOI>
10.3390/M1455

$$$$

File : molbank-2022-M1453-s002.mol

 20 22  0  0  0  0  0  0  0  0999 V2000
   26.5980  -17.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5980  -18.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0380  -18.2541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4779  -18.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4779  -17.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0380  -17.2381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9178  -17.2381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.3578  -17.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3578  -18.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9178  -18.2541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9178  -18.7621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.7977  -18.2541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2377  -18.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2377  -17.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7977  -17.2381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.6776  -17.2381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6776  -18.2541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6776  -18.2541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.6776  -18.2541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.6776  -18.2541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
  4 10  1  0
 10 11  2  0
  9 12  2  0
 12 13  1  0
 13 17  1  0
 13 14  2  0
 14 15  1  0
 15  8  1  0
 14 16  1  0
 19 20  1  0
 17 18  2  0
 17 19  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  17  18  19  20
M  SBL   1  1  15
M  SMT   1 ^CO2CH3
M  END
>  <MOL_ID>
molbank-2022-M1453-s002

>  <DOI>
10.3390/M1453

$$$$

File : molbank-2022-M1453-s002-mod.mol

 20 22  0  0  0  0  0  0  0  0999 V2000
    0.0673   -0.0501   -0.6254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0022    1.3110   -0.3814 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1612    2.0271   -0.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3880    1.3742   -0.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4595   -0.0028   -0.4101 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2819   -0.7054   -0.6406 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6354   -0.6772   -0.4035 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8505    0.0274   -0.6539 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8564    1.2880    0.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6497    2.1375    0.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6863    3.4446    0.1425 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8761    1.6340    0.9658 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0379    0.7427    1.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0360   -0.4531    0.3998 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0052   -0.8095   -0.3916 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2141   -1.3828    0.5371 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1811    1.1182    1.9272 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0853    0.3265    2.1127 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2290    2.3413    2.4932 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3898    2.6440    3.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
  4 10  1  0
 10 11  2  0
  9 12  2  0
 12 13  1  0
 13 17  1  0
 13 14  2  0
 14 15  1  0
 15  8  1  0
 14 16  1  0
 19 20  1  0
 17 18  2  0
 17 19  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  17  18  19  20
M  SBL   1  1  15
M  SMT   1 ^CO2CH3
M  END
>  <MOL_ID>
molbank-2022-M1453-s002-mod

>  <DOI>
10.3390/M1453

$$$$

File : molbank-2022-M1452-s002.mol

116128  0  0  0  0  0  0  0  0999 V2000
   16.1055  -11.1065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1055  -12.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9536  -10.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9536  -13.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8018  -11.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8018  -12.4365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7063   -4.7035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.3362  -11.0004    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   29.0936  -11.8616    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.8907  -10.9460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9012   -9.5190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3898   -9.5190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7632  -11.4995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5287   -8.2764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0220   -8.4010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.1742   -6.9095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3131   -5.6669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8065   -5.7914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.9586   -4.2999    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   29.3256   -4.9454    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   26.5916   -3.6544    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   28.6040   -2.9329    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.5288   -1.4218    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   21.0403   -1.4218    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.5339   -2.8228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0882   -2.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3553   -3.7338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6178   -0.2154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3553   -5.2453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6782   -5.9769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0882   -6.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0882   -7.5367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4111   -8.2683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7931   -8.3166    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   17.0132   -7.0216    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.5730   -9.6117    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.4981   -9.0965    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.3824  -14.6733    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   18.4900  -13.4531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3747  -12.2273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8139  -14.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8139  -12.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9198  -16.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0342  -11.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8714  -10.2946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4171  -12.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6374  -11.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4746  -10.0127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.0203  -12.1262    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   25.4098  -13.5091    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   26.6309  -10.7432    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   27.4033  -12.7367    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.2256   -7.8043    0.0000 Gd  0  0  0  0  0  0  0  0  0  0  0  0
   12.4066  -22.3817    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   10.8961  -22.3817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4879  -20.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9319  -20.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8076  -20.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2446  -23.6399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8076  -18.5161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5303  -17.7075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2081  -17.8141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2081  -16.3036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9307  -15.5461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5470  -15.6017    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.2489  -16.9406    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.8450  -14.2628    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.8859  -14.8998    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.5542   -8.2250    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   10.7772   -9.1135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3100  -10.5513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3311   -9.1135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7983  -10.5513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5542   -6.7132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9097  -11.7743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5246  -13.1554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4062  -11.6163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5177  -12.8393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1325  -14.2204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0142  -12.6813    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.1722  -11.1778    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8562  -14.1848    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5107  -12.5233    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4519  -18.7119    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.4519  -17.2003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9197  -16.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8823  -19.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7895  -18.0149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2154  -19.5816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3011  -18.0149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0769  -16.7174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0368  -19.3587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5484  -19.3587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3242  -18.0612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2841  -20.6793    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.9635  -21.4150    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6047  -19.9435    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.0198  -21.9999    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6583  -15.5461    0.0000 Gd  0  0  0  0  0  0  0  0  0  0  0  0
    9.7603  -13.3675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4943  -12.3795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5963  -13.1395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9083   -4.3868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.5296   -4.4628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1835  -19.5805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1835  -20.9105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0316  -18.9155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0316  -21.5755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8798  -19.5805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8798  -20.9105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9075  -17.6425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9075  -18.9725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7556  -16.9775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7556  -19.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6038  -17.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6038  -18.9725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  9  8  1  0  0  0  0
 11  8  1  0  0  0  0
 10  9  2  0  0  0  0
 12 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13  8  1  0  0  0  0
 14 12  1  0  0  0  0
 15 14  1  0  0  0  0
 16 14  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 17  1  0  0  0  0
 20 19  1  0  0  0  0
 21 19  1  0  0  0  0
 22 19  1  0  0  0  0
 24 23  1  0  0  0  0
 26 23  1  0  0  0  0
 25 24  2  0  0  0  0
 27 25  1  0  0  0  0
 27 26  2  0  0  0  0
 28 23  1  0  0  0  0
 29 27  1  0  0  0  0
 30 29  1  0  0  0  0
 31 29  2  0  0  0  0
 32 31  1  0  0  0  0
 33 32  2  0  0  0  0
 34 32  1  0  0  0  0
 35 34  1  0  0  0  0
 36 34  1  0  0  0  0
 37 34  1  0  0  0  0
 39 38  1  0  0  0  0
 41 38  1  0  0  0  0
 40 39  2  0  0  0  0
 42 40  1  0  0  0  0
 42 41  2  0  0  0  0
 43 38  1  0  0  0  0
 44 42  1  0  0  0  0
 45 44  1  0  0  0  0
 46 44  2  0  0  0  0
 47 46  1  0  0  0  0
 48 47  2  0  0  0  0
 49 47  1  0  0  0  0
 50 49  1  0  0  0  0
 51 49  1  0  0  0  0
 52 49  1  0  0  0  0
 45 53  1  0  0  0  0
 30 53  1  0  0  0  0
 15 53  1  0  0  0  0
 53 18  1  6  0  0  0
 53 48  1  6  0  0  0
 53 33  1  6  0  0  0
 53  7  1  6  0  0  0
 53  1  1  6  0  0  0
 55 54  1  0  0  0  0
 57 54  1  0  0  0  0
 56 55  2  0  0  0  0
 58 56  1  0  0  0  0
 58 57  2  0  0  0  0
 59 54  1  0  0  0  0
 60 58  1  0  0  0  0
 61 60  1  0  0  0  0
 62 60  2  0  0  0  0
 63 62  1  0  0  0  0
 64 63  2  0  0  0  0
 65 63  1  0  0  0  0
 66 65  1  0  0  0  0
 67 65  1  0  0  0  0
 68 65  1  0  0  0  0
 70 69  1  0  0  0  0
 72 69  1  0  0  0  0
 71 70  2  0  0  0  0
 73 71  1  0  0  0  0
 73 72  2  0  0  0  0
 74 69  1  0  0  0  0
 75 73  1  0  0  0  0
 76 75  1  0  0  0  0
 77 75  2  0  0  0  0
 78 77  1  0  0  0  0
 79 78  2  0  0  0  0
 80 78  1  0  0  0  0
 81 80  1  0  0  0  0
 82 80  1  0  0  0  0
 83 80  1  0  0  0  0
 85 84  1  0  0  0  0
 87 84  1  0  0  0  0
 86 85  2  0  0  0  0
 88 86  1  0  0  0  0
 88 87  2  0  0  0  0
 89 84  1  0  0  0  0
 90 88  1  0  0  0  0
 91 90  1  0  0  0  0
 92 90  2  0  0  0  0
 93 92  1  0  0  0  0
 94 93  2  0  0  0  0
 95 93  1  0  0  0  0
 96 95  1  0  0  0  0
 97 95  1  0  0  0  0
 98 95  1  0  0  0  0
 91 99  1  0  0  0  0
 76 99  1  0  0  0  0
 61 99  1  0  0  0  0
 99 64  1  6  0  0  0
 99 94  1  6  0  0  0
 99 79  1  6  0  0  0
 99100  1  6  0  0  0
 99  6  1  6  0  0  0
101100  1  0  0  0  0
102100  1  0  0  0  0
103  7  1  0  0  0  0
104  7  1  0  0  0  0
106105  1  0  0  0  0
107105  1  0  0  0  0
108106  1  0  0  0  0
109107  1  0  0  0  0
110108  1  0  0  0  0
110109  1  0  0  0  0
112111  1  0  0  0  0
113111  1  0  0  0  0
114112  1  0  0  0  0
115113  1  0  0  0  0
116114  1  0  0  0  0
116115  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2022-M1452-s002

>  <DOI>
10.3390/M1452

$$$$

File : molbank-2022-M1452-s002-mod.mol

116128  0  0  0  0  0  0  0  0999 V2000
   16.1055  -11.1065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1055  -12.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9536  -10.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9536  -13.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8018  -11.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8018  -12.4365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7063   -4.7035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.3362  -11.0004    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   29.0936  -11.8616    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.8907  -10.9460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9012   -9.5190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3898   -9.5190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7632  -11.4995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5287   -8.2764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0220   -8.4010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.1742   -6.9095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3131   -5.6669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8065   -5.7914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.9586   -4.2999    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   29.3256   -4.9454    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   26.5916   -3.6544    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   28.6040   -2.9329    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.5288   -1.4218    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   21.0403   -1.4218    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.5339   -2.8228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0882   -2.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3553   -3.7338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6178   -0.2154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3553   -5.2453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6782   -5.9769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0882   -6.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0882   -7.5367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4111   -8.2683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7931   -8.3166    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   17.0132   -7.0216    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.5730   -9.6117    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.4981   -9.0965    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.3824  -14.6733    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   18.4900  -13.4531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3747  -12.2273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8139  -14.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8139  -12.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9198  -16.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0342  -11.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8714  -10.2946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4171  -12.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6374  -11.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4746  -10.0127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.0203  -12.1262    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   25.4098  -13.5091    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   26.6309  -10.7432    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   27.4033  -12.7367    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.2256   -7.8043    0.0000 Gd  0  0  0  0  0  0  0  0  0  0  0  0
   12.4066  -22.3817    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   10.8961  -22.3817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4879  -20.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9319  -20.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8076  -20.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2446  -23.6399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8076  -18.5161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5303  -17.7075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2081  -17.8141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2081  -16.3036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9307  -15.5461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5470  -15.6017    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.2489  -16.9406    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.8450  -14.2628    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.8859  -14.8998    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.5542   -8.2250    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   10.7772   -9.1135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3100  -10.5513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3311   -9.1135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7983  -10.5513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5542   -6.7132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9097  -11.7743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5246  -13.1554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4062  -11.6163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5177  -12.8393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1325  -14.2204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0142  -12.6813    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.1722  -11.1778    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8562  -14.1848    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5107  -12.5233    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4519  -18.7119    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.4519  -17.2003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9197  -16.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8823  -19.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7895  -18.0149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2154  -19.5816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3011  -18.0149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0769  -16.7174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0368  -19.3587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5484  -19.3587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3242  -18.0612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2841  -20.6793    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.9635  -21.4150    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6047  -19.9435    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.0198  -21.9999    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6583  -15.5461    0.0000 Gd  0  0  0  0  0  0  0  0  0  0  0  0
    9.7603  -13.3675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4943  -12.3795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5963  -13.1395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9083   -4.3868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.5296   -4.4628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1835  -19.5805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1835  -20.9105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0316  -18.9155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0316  -21.5755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8798  -19.5805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8798  -20.9105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9075  -17.6425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9075  -18.9725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7556  -16.9775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7556  -19.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6038  -17.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6038  -18.9725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  9  8  1  0  0  0  0
 11  8  1  0  0  0  0
 10  9  2  0  0  0  0
 12 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13  8  1  0  0  0  0
 14 12  1  0  0  0  0
 15 14  1  0  0  0  0
 16 14  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 17  1  0  0  0  0
 20 19  1  0  0  0  0
 21 19  1  0  0  0  0
 22 19  1  0  0  0  0
 24 23  1  0  0  0  0
 26 23  1  0  0  0  0
 25 24  2  0  0  0  0
 27 25  1  0  0  0  0
 27 26  2  0  0  0  0
 28 23  1  0  0  0  0
 29 27  1  0  0  0  0
 30 29  1  0  0  0  0
 31 29  2  0  0  0  0
 32 31  1  0  0  0  0
 33 32  2  0  0  0  0
 34 32  1  0  0  0  0
 35 34  1  0  0  0  0
 36 34  1  0  0  0  0
 37 34  1  0  0  0  0
 39 38  1  0  0  0  0
 41 38  1  0  0  0  0
 40 39  2  0  0  0  0
 42 40  1  0  0  0  0
 42 41  2  0  0  0  0
 43 38  1  0  0  0  0
 44 42  1  0  0  0  0
 45 44  1  0  0  0  0
 46 44  2  0  0  0  0
 47 46  1  0  0  0  0
 48 47  2  0  0  0  0
 49 47  1  0  0  0  0
 50 49  1  0  0  0  0
 51 49  1  0  0  0  0
 52 49  1  0  0  0  0
 45 53  1  0  0  0  0
 30 53  1  0  0  0  0
 15 53  1  0  0  0  0
 53 18  1  6  0  0  0
 53 48  1  6  0  0  0
 53 33  1  6  0  0  0
 53  7  1  6  0  0  0
 53  1  1  6  0  0  0
 55 54  1  0  0  0  0
 57 54  1  0  0  0  0
 56 55  2  0  0  0  0
 58 56  1  0  0  0  0
 58 57  2  0  0  0  0
 59 54  1  0  0  0  0
 60 58  1  0  0  0  0
 61 60  1  0  0  0  0
 62 60  2  0  0  0  0
 63 62  1  0  0  0  0
 64 63  2  0  0  0  0
 65 63  1  0  0  0  0
 66 65  1  0  0  0  0
 67 65  1  0  0  0  0
 68 65  1  0  0  0  0
 70 69  1  0  0  0  0
 72 69  1  0  0  0  0
 71 70  2  0  0  0  0
 73 71  1  0  0  0  0
 73 72  2  0  0  0  0
 74 69  1  0  0  0  0
 75 73  1  0  0  0  0
 76 75  1  0  0  0  0
 77 75  2  0  0  0  0
 78 77  1  0  0  0  0
 79 78  2  0  0  0  0
 80 78  1  0  0  0  0
 81 80  1  0  0  0  0
 82 80  1  0  0  0  0
 83 80  1  0  0  0  0
 85 84  1  0  0  0  0
 87 84  1  0  0  0  0
 86 85  2  0  0  0  0
 88 86  1  0  0  0  0
 88 87  2  0  0  0  0
 89 84  1  0  0  0  0
 90 88  1  0  0  0  0
 91 90  1  0  0  0  0
 92 90  2  0  0  0  0
 93 92  1  0  0  0  0
 94 93  2  0  0  0  0
 95 93  1  0  0  0  0
 96 95  1  0  0  0  0
 97 95  1  0  0  0  0
 98 95  1  0  0  0  0
 91 99  1  0  0  0  0
 76 99  1  0  0  0  0
 61 99  1  0  0  0  0
 99 64  1  6  0  0  0
 99 94  1  6  0  0  0
 99 79  1  6  0  0  0
 99100  1  6  0  0  0
 99  6  1  6  0  0  0
101100  1  0  0  0  0
102100  1  0  0  0  0
103  7  1  0  0  0  0
104  7  1  0  0  0  0
106105  1  0  0  0  0
107105  1  0  0  0  0
108106  1  0  0  0  0
109107  1  0  0  0  0
110108  1  0  0  0  0
110109  1  0  0  0  0
112111  1  0  0  0  0
113111  1  0  0  0  0
114112  1  0  0  0  0
115113  1  0  0  0  0
116114  1  0  0  0  0
116115  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2022-M1452-s002-mod

>  <DOI>
10.3390/M1452

$$$$

File : molbank-2022-M1451-s002.mol

 30 33  0  0  0  0  0  0  0  0999 V2000
   -4.4760    2.3116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4760    1.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7616    1.0741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0471    1.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0471    2.3116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7616    2.7241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3326    1.0741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6181    1.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6181    2.3116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3326    2.7241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8335    1.2317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3486    1.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8335    2.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4719    1.9853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8074    2.7390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3225    3.4064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4980    3.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3326    3.5491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5786    0.4470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2284    0.2755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4833   -0.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2903   -0.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0687   -1.1222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5452   -1.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3522   -1.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6071   -2.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4141   -2.5929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0551   -3.0345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6691   -3.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4760   -3.5491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  8 11  1  0
 11 12  1  0
 12 13  2  0
 13  9  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 13  1  0
 10 18  2  0
 11 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 27 29  1  0
 29 30  1  0
M  END
>  <MOL_ID>
molbank-2022-M1451-s002

>  <DOI>
10.3390/M1451

$$$$

File : molbank-2022-M1451-s002-mod.mol

 30 33  0  0  0  0  0  0  0  0999 V2000
   -5.2069    4.7192    0.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0218    3.5952    0.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4784    2.3301    0.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0893    2.1732    0.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2627    3.3208    0.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8341    4.5907    0.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5171    0.9557    0.0391 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2153    0.7966    0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3385    1.8497    0.0191 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8069    3.1246    0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4091   -0.4529    0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0169    1.3937    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126   -0.6904   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3995    0.0147   -0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3843    1.3991   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1880    2.0881    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0451    4.0738    0.0334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8501   -1.6802    0.0101 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0634   -2.6100   -0.0021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5829   -3.8478   -0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6711   -5.0476   -0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7815   -4.0001    0.0063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5109   -6.3265   -0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5852   -7.5446   -0.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4124   -8.8042   -0.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8092  -10.0033   -0.0438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6186   -8.7349   -0.0204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6687  -11.1736   -0.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8080  -12.4385   -0.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  8 11  1  0
 11 12  1  0
 12 13  2  0
 13  9  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 13  1  0
 10 18  2  0
 11 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 27 29  1  0
 29 30  1  0
M  END
>  <MOL_ID>
molbank-2022-M1451-s002-mod

>  <DOI>
10.3390/M1451

$$$$

File : molbank-2022-M1450-s002.mol

 19 21  0  0  0  0  0  0  0  0999 V2000
    3.1962   -3.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8717   -2.7432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8717   -4.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1962   -3.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5472   -3.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2890   -4.1543    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5472   -3.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2890   -2.8922    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7475   -3.5232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9176   -4.1986    0.0000 Se  0  0  0  0  0  0  0  0  0  0  0  0
    6.9171   -2.8474    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5275   -3.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3075   -3.5226    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6976   -4.1985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0875   -3.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8675   -3.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2576   -4.1983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8676   -4.8739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0876   -4.8740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  5  2  0
  7  3  2  0
  3  4  1  0
  4  1  2  0
  5  8  1  0
  9  6  1  0
  6  7  1  0
  7  5  1  0
  8  9  2  0
  9 12  1  0
 12 10  1  0
 12 11  1  0
 12 13  1  0
 10 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 14  2  0
M  END
>  <MOL_ID>
molbank-2022-M1450-s002

>  <DOI>
10.3390/M1450

$$$$

File : molbank-2022-M1450-s002-mod.mol

 19 21  0  0  0  0  0  0  0  0999 V2000
    4.4737    0.5514   -0.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5821    1.5811   -0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6891   -1.0457   -0.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0372   -0.7657   -0.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1963    1.3252   -0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7628   -0.0055   -0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1624    2.1879    0.0027 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0211    1.7022    0.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8093    4.4299   -0.1310 Se  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0898    2.1648   -1.0564 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2783    2.5330    0.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9689    2.3185    1.2197 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5851    5.2585   -0.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1480    5.6313    1.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4003    6.2161    1.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0897    6.4281   -0.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5268    6.0553   -1.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2723    5.4753   -1.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  5  2  0
  7  3  2  0
  3  4  1  0
  4  1  2  0
  5  8  1  0
  9  6  1  0
  6  7  1  0
  7  5  1  0
  8  9  2  0
  9 12  1  0
 12 10  1  0
 12 11  1  0
 12 13  1  0
 10 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 14  2  0
M  END
>  <MOL_ID>
molbank-2022-M1450-s002-mod

>  <DOI>
10.3390/M1450

$$$$

File : molbank-2022-M1449-s002.mol

 27 29  0  0  0  0  0  0  0  0  1 V2000
   10.6701   -5.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6701   -5.9568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3846   -6.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991   -5.9568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991   -5.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3846   -4.7193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9556   -4.7193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8135   -6.3693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8135   -7.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5280   -7.6068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2425   -7.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2425   -6.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5280   -5.9568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2412   -5.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9556   -3.8943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5267   -4.7193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8122   -5.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0977   -4.7193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3833   -5.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3833   -5.9568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0977   -6.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8122   -5.9568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6688   -4.7193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9543   -5.1318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6688   -3.8943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3935   -3.1774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5267   -3.8943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
  7 14  2  0  0  0  0
  7 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 16 27  2  0  0  0  0
M  END
>  <MOL_ID>
molbank-2022-M1449-s002

>  <DOI>
10.3390/M1449

$$$$

File : molbank-2022-M1449-s002-mod.mol

 27 29  0  0  0  0  0  0  0  0  1 V2000
    7.3502    1.4184   -0.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5600    2.1217   -0.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7483    1.4380   -0.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7525    0.0457   -0.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5509   -0.6577   -0.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3585    0.0190   -0.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0719    2.1488   -0.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9601   -0.6444   -0.1130 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7369   -2.0958   -0.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0758   -2.8186   -0.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0045   -2.4303    0.8718 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1819   -0.9094    0.8841 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8109   -0.2419    1.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8932    1.4612   -0.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0659    3.5005   -0.0404 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6713    2.1594   -0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3925    1.4134   -0.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1827    2.1029    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0169    1.3929    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2056   -0.6809   -0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3970    0.0168   -0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3052    2.1160    0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3200    3.3306    0.0264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4636    1.4283    0.0215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6908    2.2043    0.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6659    3.3782   -0.0158 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
  7 14  2  0  0  0  0
  7 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 16 27  2  0  0  0  0
M  END
>  <MOL_ID>
molbank-2022-M1449-s002-mod

>  <DOI>
10.3390/M1449

$$$$

File : molbank-2022-M1448-s003.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 0.785476 1.182235 0.000000 0
M  V30 2 C 0.785476 0.357235 0.000000 0
M  V30 3 C 1.610476 0.357235 0.000000 0
M  V30 4 C 0.785476 -0.467765 0.000000 0
M  V30 5 N -0.039524 0.357235 0.000000 0
M  V30 6 N 2.022976 1.071706 0.000000 0
M  V30 7 N 1.499947 -0.880265 0.000000 0
M  V30 8 C 0.071004 1.594735 0.000000 0
M  V30 9 S -1.278888 0.357235 0.000000 0
M  V30 10 C -1.691388 -0.357235 0.000000 0
M  V30 11 C -2.516388 -0.357235 0.000000 0
M  V30 12 O -1.492414 1.154124 0.000000 0
M  V30 13 O -2.103888 0.357235 0.000000 0
M  V30 14 C -2.928888 -1.071706 0.000000 0
M  V30 15 C -2.516388 -1.786177 0.000000 0
M  V30 16 C -1.691388 -1.786177 0.000000 0
M  V30 17 C -1.278888 -1.071706 0.000000 0
M  V30 18 C -2.928888 -2.500649 0.000000 0
M  V30 19 N 2.435476 1.786177 0.000000 0 CHG=1
M  V30 20 N 2.847976 2.500649 0.000000 0 CHG=-1
M  V30 21 N 2.214417 -1.292765 0.000000 0 CHG=1
M  V30 22 N 2.928888 -1.705265 0.000000 0 CHG=-1
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 1 8
M  V30 8 1 5 9
M  V30 9 1 9 10
M  V30 10 2 10 11
M  V30 11 2 9 12
M  V30 12 2 9 13
M  V30 13 1 11 14
M  V30 14 2 14 15
M  V30 15 1 15 16
M  V30 16 2 16 17
M  V30 17 1 17 10
M  V30 18 1 15 18
M  V30 19 2 6 19
M  V30 20 2 19 20
M  V30 21 2 7 21
M  V30 22 2 21 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2022-M1448-s003

>  <DOI>
10.3390/M1448

$$$$

File : molbank-2022-M1448-s003-mod.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C  0.168324 1.456442 -2.163969 0
M  V30 2 C  0.657718 2.508518 -1.166708 0
M  V30 3 C  0.370207 2.032760 0.258737 0
M  V30 4 C  2.163588 2.715276 -1.341375 0
M  V30 5 N  -0.040276 3.773470 -1.409453 0
M  V30 6 N  -1.071150 1.829573 0.424352 0
M  V30 7 N  2.632191 3.722656 -0.386481 0
M  V30 8 C  0.789479 0.100879 -1.821164 0
M  V30 9 S  0.258571 4.631652 -2.793848 0
M  V30 10 C  -0.195755 3.605269 -4.152071 0
M  V30 11 C  -1.522427 3.501084 -4.526220 0
M  V30 12 O  -0.651389 5.723079 -2.793690 0
M  V30 13 O  1.668186 4.795015 -2.868270 0
M  V30 14 C  -1.878812 2.696175 -5.592044 0
M  V30 15 C  -0.908529 1.995445 -6.283728 0
M  V30 16 C  0.418089 2.099275 -5.909294 0
M  V30 17 C  0.775128 2.908641 -4.847048 0
M  V30 18 C  -1.297053 1.117950 -7.445666 0
M  V30 19 N  -1.473578 0.800622 0.630964 0 CHG=1
M  V30 20 N  -1.876006 -0.228329 0.837576 0 CHG=-1
M  V30 21 N  3.413950 3.454280 0.375228 0 CHG=1
M  V30 22 N  4.195710 3.185904 1.136938 0 CHG=-1
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 7 1 1 8
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 8 1 5 9
M  V30 19 2 6 19
M  V30 21 2 7 21
M  V30 9 1 9 10
M  V30 11 2 9 12
M  V30 12 2 9 13
M  V30 10 2 10 11
M  V30 17 1 17 10
M  V30 13 1 11 14
M  V30 14 2 14 15
M  V30 15 1 15 16
M  V30 18 1 15 18
M  V30 16 2 16 17
M  V30 20 2 19 20
M  V30 22 2 21 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2022-M1448-s003-mod

>  <DOI>
10.3390/M1448

$$$$

File : molbank-2022-M1448-s002.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C -0.241803 0.671625 0.000000 0
M  V30 2 C -0.241803 -0.153375 0.000000 0
M  V30 3 C 0.583197 -0.153375 0.000000 0
M  V30 4 C -0.241803 -0.978375 0.000000 0
M  V30 5 N -1.066803 -0.153375 0.000000 0
M  V30 6 O 0.995697 0.561096 0.000000 0
M  V30 7 O 0.472668 -1.390875 0.000000 0
M  V30 8 C -0.956274 1.084125 0.000000 0
M  V30 9 S 1.820697 0.561096 0.000000 0
M  V30 10 C 2.233197 1.275567 0.000000 0
M  V30 11 S 0.768611 -2.195039 0.000000 0
M  V30 12 C 1.565500 -2.408565 0.000000 0
M  V30 13 O 1.607171 -0.235792 0.000000 0
M  V30 14 O 2.617585 0.347570 0.000000 0
M  V30 15 C 3.058197 1.275567 0.000000 0
M  V30 16 C 3.470697 1.990038 0.000000 0
M  V30 17 C 3.058197 2.704509 0.000000 0
M  V30 18 C 2.233197 2.704509 0.000000 0
M  V30 19 C 1.820697 1.990038 0.000000 0
M  V30 20 C 3.470697 3.418980 0.000000 0
M  V30 21 O -0.028277 -2.408565 0.000000 0
M  V30 22 O 0.768611 -3.020039 0.000000 0
M  V30 23 C 1.779026 -3.205454 0.000000 0
M  V30 24 C 2.575915 -3.418980 0.000000 0
M  V30 25 C 3.159278 -2.835616 0.000000 0
M  V30 26 C 2.945752 -2.038728 0.000000 0
M  V30 27 C 2.148863 -1.825202 0.000000 0
M  V30 28 C 3.956167 -3.049143 0.000000 0
M  V30 29 S -2.306167 -0.153375 0.000000 0
M  V30 30 C -2.718667 -0.867846 0.000000 0
M  V30 31 C -3.543667 -0.867846 0.000000 0
M  V30 32 O -2.519692 0.643514 0.000000 0
M  V30 33 O -3.131167 -0.153375 0.000000 0
M  V30 34 C -3.956167 -1.582317 0.000000 0
M  V30 35 C -3.543667 -2.296788 0.000000 0
M  V30 36 C -2.718667 -2.296788 0.000000 0
M  V30 37 C -2.306167 -1.582317 0.000000 0
M  V30 38 C -3.956167 -3.011259 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 1 8
M  V30 8 1 6 9
M  V30 9 1 9 10
M  V30 10 1 7 11
M  V30 11 1 11 12
M  V30 12 2 9 13
M  V30 13 2 9 14
M  V30 14 2 10 15
M  V30 15 1 15 16
M  V30 16 2 16 17
M  V30 17 1 17 18
M  V30 18 2 18 19
M  V30 19 1 19 10
M  V30 20 1 17 20
M  V30 21 2 11 21
M  V30 22 2 11 22
M  V30 23 2 12 23
M  V30 24 1 23 24
M  V30 25 2 24 25
M  V30 26 1 25 26
M  V30 27 2 26 27
M  V30 28 1 27 12
M  V30 29 1 25 28
M  V30 30 1 5 29
M  V30 31 1 29 30
M  V30 32 2 30 31
M  V30 33 2 29 32
M  V30 34 2 29 33
M  V30 35 1 31 34
M  V30 36 2 34 35
M  V30 37 1 35 36
M  V30 38 2 36 37
M  V30 39 1 37 30
M  V30 40 1 35 38
M  V30 END BOND
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2022-M1448-s002

>  <DOI>
10.3390/M1448

$$$$

File : molbank-2022-M1448-s002-mod.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C  2.100085 0.472021 0.101727 0
M  V30 2 C  0.594489 0.454990 0.373373 0
M  V30 3 C  0.349020 0.301339 1.875717 0
M  V30 4 C  -0.044717 -0.719272 -0.370552 0
M  V30 5 N  -0.000052 1.710180 -0.092719 0
M  V30 6 O  0.853925 1.449327 2.560725 0
M  V30 7 O  0.099980 -0.526350 -1.779057 0
M  V30 8 C  2.721006 -0.838861 0.588499 0
M  V30 9 S  0.769813 1.351978 4.077278 0
M  V30 10 C  2.032179 0.239067 4.599298 0
M  V30 11 S  -0.503240 -1.641006 -2.621762 0
M  V30 12 C  -2.252698 -1.434450 -2.584690 0
M  V30 13 O  1.128594 2.630961 4.581975 0
M  V30 14 O  -0.468677 0.720099 4.370726 0
M  V30 15 C  3.292402 0.717743 4.905250 0
M  V30 16 C  4.282652 -0.155316 5.315183 0
M  V30 17 C  4.012686 -1.507057 5.419166 0
M  V30 18 C  2.752592 -1.985792 5.112777 0
M  V30 19 C  1.760734 -1.111980 4.708316 0
M  V30 20 C  5.092235 -2.458847 5.866065 0
M  V30 21 O  -0.098459 -1.395081 -3.961506 0
M  V30 22 O  -0.227982 -2.855426 -1.937175 0
M  V30 23 C  -2.876918 -0.653972 -3.539730 0
M  V30 24 C  -4.249465 -0.492255 -3.510888 0
M  V30 25 C  -4.997803 -1.111014 -2.527005 0
M  V30 26 C  -4.373535 -1.891123 -1.571696 0
M  V30 27 C  -3.001597 -2.057456 -1.603919 0
M  V30 28 C  -6.494125 -0.934712 -2.495562 0
M  V30 29 S  -1.641850 1.832654 -0.271150 0
M  V30 30 C  -2.361713 1.538460 1.309954 0
M  V30 31 C  -2.437259 2.561795 2.236224 0
M  V30 32 O  -1.910784 3.191541 -0.587914 0
M  V30 33 O  -2.037367 0.748408 -1.100136 0
M  V30 34 C  -3.002383 2.331098 3.476500 0
M  V30 35 C  -3.491965 1.077064 3.790516 0
M  V30 36 C  -3.416008 0.053610 2.864412 0
M  V30 37 C  -2.856036 0.285810 1.622063 0
M  V30 38 C  -4.108051 0.825563 5.142638 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 7 1 1 8
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 30 1 5 29
M  V30 8 1 6 9
M  V30 10 1 7 11
M  V30 9 1 9 10
M  V30 12 2 9 13
M  V30 13 2 9 14
M  V30 14 2 10 15
M  V30 19 1 19 10
M  V30 11 1 11 12
M  V30 21 2 11 21
M  V30 22 2 11 22
M  V30 23 2 12 23
M  V30 28 1 27 12
M  V30 15 1 15 16
M  V30 16 2 16 17
M  V30 17 1 17 18
M  V30 20 1 17 20
M  V30 18 2 18 19
M  V30 24 1 23 24
M  V30 25 2 24 25
M  V30 26 1 25 26
M  V30 29 1 25 28
M  V30 27 2 26 27
M  V30 31 1 29 30
M  V30 33 2 29 32
M  V30 34 2 29 33
M  V30 32 2 30 31
M  V30 39 1 37 30
M  V30 35 1 31 34
M  V30 36 2 34 35
M  V30 37 1 35 36
M  V30 40 1 35 38
M  V30 38 2 36 37
M  V30 END BOND
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2022-M1448-s002-mod

>  <DOI>
10.3390/M1448

$$$$

File : molbank-2022-M1447-s002.mol

186196  0  0  0  0  0  0  0  0999 V2000
   20.6886    4.9801   15.6232 Co     0
   18.6652    5.3156   13.3859 C      0
   18.1111    6.4557   12.7782 C      0
   16.7317    6.4982   12.6423 C      0
   16.3492    7.2494   12.2488 H      0
   15.8899    5.4722   13.0657 C      0
   16.4796    4.3872   13.6859 C      0
   15.9374    3.7053   14.0132 H      0
   17.8554    4.2849   13.8359 C      0
   18.9747    7.6154   12.3329 C      0
   18.4170    8.3248   12.0072 H      0
   19.5655    7.3253   11.6337 H      0
   19.4929    7.9322   13.0773 H      0
   14.3875    5.5761   12.9063 C      0
   13.9683    4.8092   13.3041 H      0
   14.1652    5.6131   11.9727 H      0
   14.0731    6.3730   13.3407 H      0
   18.5151    3.0717   14.4155 C      0
   19.1462    2.7231   13.7672 H      0
   17.8383    2.3921   14.5607 H      0
   20.0420    2.1181   16.0262 C      0
   19.5314    1.3188   15.8207 H      0
   20.2490    2.1079   16.9734 H      0
   18.2238    3.5131   16.7762 C      0
   17.7142    2.7084   16.8875 H      0
   17.6398    4.2329   16.5295 H      0
   18.6675    3.7285   17.6002 H      0
   22.5308    6.7964   14.0312 C      0
   23.8355    7.5108   14.0124 C      0
   24.5912    7.6013   15.1701 C      0
   24.2711    7.2227   15.9566 H      0
   25.8263    8.2480   15.1779 C      0
   26.3324    8.2972   15.9551 H      0
   26.2804    8.8208   13.9921 C      0
   27.0961    9.2691   13.9819 H      0
   25.5456    8.7303   12.8454 C      0
   25.8720    9.1023   12.0575 H      0
   24.3219    8.0930   12.8438 C      0
   23.8215    8.0508   12.0612 H      0
   19.2381    3.3116   15.7091 N      0
   20.0209    5.1598   13.5734 O      0
   20.5886    5.8145   13.2953 H      0
   22.1442    6.3566   15.1467 O      0
   21.9158    6.6437   12.9516 O      0
   22.7120    5.3156   17.8604 C      0
   23.2662    6.4557   18.4681 C      0
   24.6455    6.4982   18.6041 C      0
   25.0281    7.2494   18.9976 H      0
   25.4873    5.4722   18.1807 C      0
   24.8976    4.3872   17.5604 C      0
   25.4399    3.7053   17.2331 H      0
   23.5218    4.2849   17.4105 C      0
   22.4026    7.6154   18.9134 C      0
   22.9603    8.3248   19.2392 H      0
   21.8118    7.3253   19.6127 H      0
   21.8844    7.9322   18.1691 H      0
   26.9898    5.5761   18.3400 C      0
   27.4090    4.8092   17.9423 H      0
   27.2121    5.6131   19.2736 H      0
   27.3042    6.3730   17.9056 H      0
   22.8622    3.0717   16.8308 C      0
   22.2311    2.7231   17.4792 H      0
   23.5390    2.3921   16.6856 H      0
   21.3352    2.1181   15.2201 C      0
   21.8458    1.3188   15.4256 H      0
   21.1283    2.1079   14.2729 H      0
   23.1534    3.5131   14.4702 C      0
   23.6630    2.7084   14.3588 H      0
   23.7375    4.2329   14.7169 H      0
   22.7098    3.7285   13.6461 H      0
   22.1391    3.3116   15.5372 N      0
   21.3564    5.1598   17.6729 O      0
   20.7886    5.8145   17.9510 H      0
   18.8464    6.7964   17.2152 C      0
   17.5418    7.5108   17.2339 C      0
   16.7861    7.6013   16.0762 C      0
   17.1062    7.2227   15.2897 H      0
   15.5510    8.2480   16.0684 C      0
   15.0449    8.2972   15.2912 H      0
   15.0969    8.8208   17.2542 C      0
   14.2812    9.2691   17.2645 H      0
   15.8317    8.7303   18.4010 C      0
   15.5053    9.1023   19.1889 H      0
   17.0554    8.0930   18.4025 C      0
   17.5558    8.0508   19.1851 H      0
   19.2331    6.3566   16.0997 O      0
   19.4615    6.6437   18.2947 O      0
   -5.5207    2.2138    7.8116 Co     0
   -7.6325    2.5540    9.9332 C      0
   -8.1917    3.6862   10.5269 C      0
   -9.5743    3.7436   10.6425 C      0
   -9.9596    4.4924   11.0382 H      0
  -10.4060    2.7278   10.1941 C      0
   -9.8180    1.6161    9.5911 C      0
  -10.3578    0.9258    9.2790 H      0
   -8.4410    1.5240    9.4520 C      0
   -7.3445    4.8207   11.0253 C      0
   -6.7701    4.5062   11.7271 H      0
   -7.9094    5.5193   11.3625 H      0
   -6.8102    5.1615   10.3036 H      0
  -11.9065    2.8553   10.3238 C      0
  -12.2632    3.2545    9.5271 H      0
  -12.1161    3.4077   11.0802 H      0
  -12.2915    1.9847   10.4462 H      0
   -7.7647    0.3045    8.9036 C      0
   -8.4401   -0.3702    8.7266 H      0
   -7.1676   -0.0499    9.5795 H      0
   -7.9203    0.7333    6.5242 C      0
   -8.4224   -0.0730    6.3855 H      0
   -7.4321    0.9473    5.7252 H      0
   -8.5210    1.4524    6.7335 H      0
   -6.1380   -0.6633    7.3741 C      0
   -5.8697   -0.6717    6.4412 H      0
   -6.6551   -1.4644    7.5456 H      0
   -3.7288    3.9639    9.5458 C      0
   -2.4154    4.6720    9.6629 C      0
   -1.6028    4.8011    8.5490 C      0
   -1.8694    4.4496    7.7309 H      0
   -0.3888    5.4588    8.6630 C      0
    0.1591    5.5407    7.9158 H      0
    0.0189    5.9899    9.8551 C      0
    0.8330    6.4370    9.9180 H      0
   -0.7870    5.8530   10.9550 C      0
   -0.5149    6.2020   11.7721 H      0
   -2.0015    5.2015   10.8597 C      0
   -2.5413    5.1211   11.6117 H      0
   -6.9770    0.5397    7.6382 N      0
   -6.2767    2.3816    9.7801 O      0
   -5.7959    2.9033    9.9520 H      0
   -4.0806    3.5870    8.3928 O      0
   -4.3817    3.7499   10.6003 O      0
   -3.4089    2.5540    5.6900 C      0
   -2.8497    3.6862    5.0963 C      0
   -1.4671    3.7436    4.9807 C      0
   -1.0818    4.4924    4.5850 H      0
   -0.6353    2.7278    5.4291 C      0
   -1.2233    1.6161    6.0321 C      0
   -0.6836    0.9258    6.3442 H      0
   -2.6003    1.5240    6.1712 C      0
   -3.6969    4.8207    4.5979 C      0
   -4.2712    4.5062    3.8961 H      0
   -3.1320    5.5193    4.2607 H      0
   -4.2311    5.1615    5.3196 H      0
    0.8651    2.8553    5.2994 C      0
    1.2218    3.2545    6.0961 H      0
    1.0747    3.4077    4.5430 H      0
    1.2502    1.9847    5.1770 H      0
   -3.2766    0.3045    6.7195 C      0
   -2.6013   -0.3702    6.8966 H      0
   -3.8738   -0.0499    6.0437 H      0
   -3.1211    0.7333    9.0989 C      0
   -2.6190   -0.0730    9.2377 H      0
   -3.6092    0.9473    9.8980 H      0
   -2.5203    1.4524    8.8897 H      0
   -4.9033   -0.6633    8.2490 C      0
   -5.1717   -0.6717    9.1819 H      0
   -4.3863   -1.4644    8.0776 H      0
   -4.0644    0.5397    7.9850 N      0
   -4.7647    2.3816    5.8431 O      0
   -5.2455    2.9033    5.6712 H      0
   -7.3126    3.9639    6.0774 C      0
   -8.6259    4.6720    5.9602 C      0
   -9.4386    4.8011    7.0742 C      0
   -9.1719    4.4496    7.8923 H      0
  -10.6525    5.4588    6.9601 C      0
  -11.2005    5.5407    7.7074 H      0
  -11.0602    5.9899    5.7681 C      0
  -11.8743    6.4370    5.7052 H      0
  -10.2544    5.8530    4.6682 C      0
  -10.5265    6.2020    3.8511 H      0
   -9.0398    5.2015    4.7635 C      0
   -8.5001    5.1211    4.0114 H      0
   -6.9608    3.5870    7.2304 O      0
   -6.6597    3.7499    5.0228 O      0
    8.3635    1.7624    1.2624 C      0
    9.4954    0.9371    1.5061 C      0
    9.4966    0.2036    0.8863 H      0
    9.4572    0.5979    2.4030 H      0
   10.2973    1.4526    1.3924 H      0
    7.4662    2.4084    1.0639 N      0
    1.9537    2.6814    8.9536 C      0
    0.8435    1.8372    9.1911 C      0
    0.9636    1.3749   10.0242 H      0
    0.7672    1.1983    8.4791 H      0
    0.0416    2.3656    9.2332 H      0
    2.8243    3.3659    8.7724 N      0
  1 40  1
  1 41  1
  1 43  1
  1 71  1
  1 72  1
  1 86  1
  2  3  4
  2  9  4
  2 41  1
  3  4  4
  3 10  1
  4  5  1
  4  6  4
  6  7  4
  6 14  1
  7  8  1
  7  9  4
  9 18  1
 10 11  1
 10 12  1
 10 13  1
 14 15  1
 14 16  1
 14 17  1
 18 19  1
 18 20  1
 18 40  1
 21 22  1
 21 23  1
 21 40  1
 21 64  1
 24 25  1
 24 26  1
 24 27  1
 24 40  1
 28 29  1
 28 43  1
 28 44  2
 29 30  4
 29 38  4
 30 31  1
 30 32  4
 32 33  1
 32 34  4
 34 35  1
 34 36  4
 36 37  1
 36 38  4
 38 39  1
 41 42  1
 45 46  4
 45 52  4
 45 72  1
 46 47  4
 46 53  1
 47 48  1
 47 49  4
 49 50  4
 49 57  1
 50 51  1
 50 52  4
 52 61  1
 53 54  1
 53 55  1
 53 56  1
 57 58  1
 57 59  1
 57 60  1
 61 62  1
 61 63  1
 61 71  1
 64 65  1
 64 66  1
 64 71  1
 67 68  1
 67 69  1
 67 70  1
 67 71  1
 72 73  1
 74 75  1
 74 86  1
 74 87  2
 75 76  4
 75 84  4
 76 77  1
 76 78  4
 78 79  1
 78 80  4
 80 81  1
 80 82  4
 82 83  1
 82 84  4
 84 85  1
 88127  1
 88128  1
 88130  1
 88158  1
 88159  1
 88173  1
 89 90  4
 89 96  4
 89128  1
 90 91  4
 90 97  1
 91 92  1
 91 93  4
 93 94  4
 93101  1
 94 95  1
 94 96  4
 96105  1
 97 98  1
 97 99  1
 97100  1
101102  1
101103  1
101104  1
105106  1
105107  1
105127  1
108109  1
108110  1
108111  1
108127  1
112113  1
112114  1
112127  1
112155  1
115116  1
115130  1
115131  2
116117  4
116125  4
117118  1
117119  4
119120  1
119121  4
121122  1
121123  4
123124  1
123125  4
125126  1
128129  1
132133  4
132139  4
132159  1
133134  4
133140  1
134135  1
134136  4
136137  4
136144  1
137138  1
137139  4
139148  1
140141  1
140142  1
140143  1
144145  1
144146  1
144147  1
148149  1
148150  1
148158  1
151152  1
151153  1
151154  1
151158  1
155156  1
155157  1
155158  1
159160  1
161162  1
161173  1
161174  2
162163  4
162171  4
163164  1
163165  4
165166  1
165167  4
167168  1
167169  4
169170  1
169171  4
171172  1
175176  1
175180  3
176177  1
176178  1
176179  1
181182  1
181186  3
182183  1
182184  1
182185  1
M  END
>  <MOL_ID>
molbank-2022-M1447-s002

>  <DOI>
10.3390/M1447

$$$$

File : molbank-2022-M1447-s002-mod.mol

186196  0  0  0  0  0  0  0  0999 V2000
   -1.9000    3.9077   -0.0041 Co     0
    0.5639    2.2425   -0.4489 C      0
    0.9122    0.9426   -0.7487 C      0
    2.2481    0.5942   -0.8515 C      0
    2.5230   -0.4224   -1.0897 H      0
    3.2280    1.5488   -0.6525 C      0
    2.8758    2.8508   -0.3506 C      0
    3.6450    3.5932   -0.1928 H      0
    1.5399    3.2060   -0.2512 C      0
   -0.1497   -0.1036   -0.9726 C      0
   -0.4185   -0.1282   -2.0286 H      0
    0.2325   -1.0793   -0.6721 H      0
   -1.0307    0.1400   -0.3789 H      0
    4.6816    1.1717   -0.7660 C      0
    5.0133    1.3091   -1.7951 H      0
    5.2739    1.8052   -0.1057 H      0
    4.8096    0.1279   -0.4792 H      0
    1.1847    4.6415    0.0616 C      0
    1.5306    4.8829    1.0678 H      0
    1.6602    5.3020   -0.6563 H      0
   -0.1518    5.1068   -1.4305 C      0
    0.3088    6.1059   -1.5196 H      0
    0.5342    4.3985   -1.9101 H      0
   -0.4848    5.7458    1.1240 C      0
    0.3656    6.4273    1.1446 H      0
   -0.5373    5.2017    2.0671 H      0
   -1.4033    6.3151    0.9815 H      0
   -3.0689    1.7683    0.9686 C      0
   -4.1088    0.7212    1.0355 C      0
   -3.9383   -0.3842    1.8713 C      0
   -3.0452   -0.4761    2.4716 H      0
   -4.9133   -1.3583    1.9289 C      0
   -4.7826   -2.2138    2.5750 H      0
   -6.0585   -1.2416    1.1612 C      0
   -6.8191   -2.0067    1.2107 H      0
   -6.2340   -0.1488    0.3308 C      0
   -7.1302   -0.0639   -0.2658 H      0
   -5.2694    0.8353    0.2675 C      0
   -5.4097    1.6901   -0.3775 H      0
   -0.3199    4.7790    0.0008 N      0
   -0.8069    2.6164   -0.3563 O      0
   -0.9679    2.1646    0.5095 H      0
   -3.2366    2.8335    0.1611 O      0
   -2.0626    1.6688    1.6416 O      0
   -3.8120    6.1812   -0.4725 C      0
   -4.3931    7.2250    0.2150 C      0
   -5.2715    8.0747   -0.4351 C      0
   -5.7246    8.8950    0.1006 H      0
   -5.5637    7.8719   -1.7709 C      0
   -4.9822    6.8234   -2.4570 C      0
   -5.2167    6.6676   -3.5003 H      0
   -4.0994    5.9736   -1.8117 C      0
   -4.0755    7.4543    1.6708 C      0
   -3.2171    8.1207    1.7548 H      0
   -4.9362    7.9066    2.1635 H      0
   -3.8438    6.5014    2.1466 H      0
   -6.5165    8.7968   -2.4821 C      0
   -5.9601    9.6267   -2.9177 H      0
   -7.0317    8.2503   -3.2720 H      0
   -7.2471    9.1826   -1.7711 H      0
   -3.4670    4.8462   -2.5955 C      0
   -4.2401    4.1320   -2.8811 H      0
   -2.9861    5.2418   -3.4845 H      0
   -1.4540    5.1258   -2.2022 C      0
   -1.8592    6.1451   -2.1884 H      0
   -1.2260    4.8913   -3.2566 H      0
   -2.6763    2.7684   -2.1806 C      0
   -2.8919    2.7813   -3.2489 H      0
   -3.5179    2.3287   -1.6454 H      0
   -1.7800    2.1757   -1.9979 H      0
   -2.4562    4.1636   -1.7008 N      0
   -2.8919    5.3111    0.1777 O      0
   -3.5738    4.8349    0.7136 H      0
   -2.8063    3.7697    2.4557 C      0
   -2.6972    3.7737    3.9289 C      0
   -3.8491    3.8072    4.7173 C      0
   -4.8233    3.8299    4.2516 H      0
   -3.7400    3.8107    6.0924 C      0
   -4.6301    3.8367    6.7035 H      0
   -2.4927    3.7807    6.6907 C      0
   -2.4130    3.7829    7.7677 H      0
   -1.3471    3.7474    5.9154 C      0
   -0.3767    3.7241    6.3888 H      0
   -1.4419    3.7381    4.5392 C      0
   -0.5471    3.7073    3.9353 H      0
   -1.6930    3.7373    1.6979 O      0
   -3.8999    3.7956    1.9276 O      0
   15.8073   21.5029   16.4364 Co     0
   16.6165   20.5652   18.7140 C      0
   16.6649   19.1931   19.0181 C      0
   17.8319   18.9253   19.6661 C      0
   17.4453   19.9744   19.9866 H      0
   18.8719   19.6239   20.2236 C      0
   18.7697   20.9659   19.8081 C      0
   19.5421   21.6599   20.1026 H      0
   17.6812   21.4080   19.0632 C      0
   15.6178   18.1980   18.6992 C      0
   15.8323   17.7419   17.7327 H      0
   15.6027   17.4269   19.4695 H      0
   14.6469   18.6919   18.6604 H      0
   19.9281   19.0812   21.1051 C      0
   20.7677   18.7408   20.4991 H      0
   20.2659   19.8597   21.7892 H      0
   19.5292   18.2433   21.6768 H      0
   17.5896   22.8695   18.6164 C      0
   17.0102   23.4504   19.3049 H      0
   18.5668   23.2954   18.4687 H      0
   18.1734   22.1216   16.7526 C      0
   18.9436   22.8832   16.8748 H      0
   18.0557   21.8904   15.6939 H      0
   18.4652   21.2200   17.2912 H      0
   15.6990   22.9499   18.1557 C      0
   15.7073   22.4829   19.1258 H      0
   15.7356   24.0452   18.3468 H      0
   13.4581   20.4035   16.9141 C      0
   12.9060   19.3305   17.7662 C      0
   11.9058   19.6186   18.6968 C      0
   11.5328   20.6274   18.7957 H      0
   11.3947   18.6119   19.4894 C      0
   10.6210   18.8333   20.2096 H      0
   11.8708   17.3188   19.3634 C      0
   11.4667   16.5342   19.9859 H      0
   12.8619   17.0263   18.4432 C      0
   13.2290   16.0149   18.3500 H      0
   13.3781   18.0224   17.6406 C      0
   14.1483   17.7919   16.9195 H      0
   16.8906   22.6259   17.2931 N      0
   15.4692   21.0050   18.0312 O      0
   14.6936   20.4415   17.6387 H      0
   14.6381   20.2271   16.2887 O      0
   12.8480   21.4450   16.7774 O      0
   14.6717   20.8295   14.5157 C      0
   14.6936   19.5477   13.9621 C      0
   13.5112   18.8979   13.6504 C      0
   13.5370   17.9001   13.2219 H      0
   12.2909   19.5069   13.8818 C      0
   12.2593   20.7757   14.4280 C      0
   11.3100   21.2456   14.6036 H      0
   13.4360   21.4290   14.7493 C      0
   15.9696   18.7933   13.6892 C      0
   16.2377   18.2037   14.5659 H      0
   15.8244   18.1306   12.8361 H      0
   16.7694   19.5001   13.4682 H      0
   11.0163   18.7834   13.5477 C      0
   10.6407   18.2792   14.4381 H      0
   10.2739   19.4994   13.1951 H      0
   11.2102   18.0471   12.7677 H      0
   13.3740   22.8009   15.4002 C      0
   13.2376   23.5820   14.6551 H      0
   12.6055   22.8659   16.1582 H      0
   15.4287   23.4434   14.7818 C      0
   15.0059   22.9837   13.8885 H      0
   16.4956   23.2257   14.8322 H      0
   15.2797   24.5224   14.7405 H      0
   14.3964   22.7195   17.3933 C      0
   13.8429   21.8259   17.6275 H      0
   13.7106   23.5566   17.6955 H      0
   14.7602   22.9010   15.9762 N      0
   15.9206   21.4786   14.7482 O      0
   16.9132   21.2206   14.8020 H      0
   16.7314   19.0393   16.3403 C      0
   17.7541   17.9809   16.4673 C      0
   17.4099   16.6443   16.2565 C      0
   16.3945   16.3808   15.9996 H      0
   18.3699   15.6610   16.3768 C      0
   18.1050   14.6267   16.2141 H      0
   19.6714   15.9968   16.7051 C      0
   20.4192   15.2231   16.7973 H      0
   20.0193   17.3194   16.9153 C      0
   21.0370   17.5747   17.1713 H      0
   19.0705   18.3133   16.7931 C      0
   19.3444   19.3457   16.9527 H      0
   17.0857   20.3346   16.4471 O      0
   15.5709   18.7417   16.1396 O      0
   26.5687   31.0870   28.8833 C      0
   27.2577   30.6123   27.6722 C      0
   27.2725   29.5224   27.6662 H      0
   28.2803   30.9896   27.6645 H      0
   26.7306   30.9734   26.7892 H      0
   26.0370   31.4533   29.8179 N      0
   33.8121   38.0179   36.9121 C      0
   34.5010   37.5432   35.7010 C      0
   34.5158   36.4533   35.6950 H      0
   35.5236   37.9205   35.6933 H      0
   33.9739   37.9043   34.8179 H      0
   33.2803   38.3843   37.8467 N      0
  1 40  1
  1 41  1
  1 43  1
  1 71  1
  1 72  1
  1 86  1
  2  3  4
  2  9  4
  2 41  1
  3  4  4
  3 10  1
  4  5  1
  4  6  4
  6  7  4
  6 14  1
  7  8  1
  7  9  4
  9 18  1
 10 11  1
 10 12  1
 10 13  1
 14 15  1
 14 16  1
 14 17  1
 18 19  1
 18 20  1
 18 40  1
 21 22  1
 21 23  1
 21 40  1
 21 64  1
 24 25  1
 24 26  1
 24 27  1
 24 40  1
 28 29  1
 28 43  1
 28 44  2
 29 30  4
 29 38  4
 30 31  1
 30 32  4
 32 33  1
 32 34  4
 34 35  1
 34 36  4
 36 37  1
 36 38  4
 38 39  1
 41 42  1
 45 46  4
 45 52  4
 45 72  1
 46 47  4
 46 53  1
 47 48  1
 47 49  4
 49 50  4
 49 57  1
 50 51  1
 50 52  4
 52 61  1
 53 54  1
 53 55  1
 53 56  1
 57 58  1
 57 59  1
 57 60  1
 61 62  1
 61 63  1
 61 71  1
 64 65  1
 64 66  1
 64 71  1
 67 68  1
 67 69  1
 67 70  1
 67 71  1
 72 73  1
 74 75  1
 74 86  1
 74 87  2
 75 76  4
 75 84  4
 76 77  1
 76 78  4
 78 79  1
 78 80  4
 80 81  1
 80 82  4
 82 83  1
 82 84  4
 84 85  1
 88127  1
 88128  1
 88130  1
 88158  1
 88159  1
 88173  1
 89 90  4
 89 96  4
 89128  1
 90 91  4
 90 97  1
 91 92  1
 91 93  4
 93 94  4
 93101  1
 94 95  1
 94 96  4
 96105  1
 97 98  1
 97 99  1
 97100  1
101102  1
101103  1
101104  1
105106  1
105107  1
105127  1
108109  1
108110  1
108111  1
108127  1
112113  1
112114  1
112127  1
112155  1
115116  1
115130  1
115131  2
116117  4
116125  4
117118  1
117119  4
119120  1
119121  4
121122  1
121123  4
123124  1
123125  4
125126  1
128129  1
132133  4
132139  4
132159  1
133134  4
133140  1
134135  1
134136  4
136137  4
136144  1
137138  1
137139  4
139148  1
140141  1
140142  1
140143  1
144145  1
144146  1
144147  1
148149  1
148150  1
148158  1
151152  1
151153  1
151154  1
151158  1
155156  1
155157  1
155158  1
159160  1
161162  1
161173  1
161174  2
162163  4
162171  4
163164  1
163165  4
165166  1
165167  4
167168  1
167169  4
169170  1
169171  4
171172  1
175176  1
175180  3
176177  1
176178  1
176179  1
181182  1
181186  3
182183  1
182184  1
182185  1
M  END
>  <MOL_ID>
molbank-2022-M1447-s002-mod

>  <DOI>
10.3390/M1447

$$$$

File : molbank-2022-M1446-s002.mol

 32 37  0  0  0  0  0  0  0  0999 V2000
   24.8993  -13.9856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1094  -13.5296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3196  -13.9856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3196  -14.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1094  -15.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8993  -14.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6891  -15.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4789  -14.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4789  -13.9856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2689  -13.5296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0586  -13.9856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8485  -13.5296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8485  -12.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6604  -12.1616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6604  -11.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8595  -10.7744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0586  -11.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0586  -12.1616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2689  -12.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4789  -12.1616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6892  -12.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6891  -13.5296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1943  -11.6923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.8367  -13.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6747  -10.3038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0444  -10.3038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2688  -14.4416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4790  -13.0736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3293  -15.8810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8127  -15.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5298  -15.3536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8993  -13.0736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
  1 22  1  0
 22  9  1  0
 10 19  1  0
 18 13  1  0
 17 23  1  1
 24 23  1  0
 13 24  1  1
 16 25  1  6
 16 26  1  1
 10 27  1  6
  9 28  1  1
  6  1  1  0
  5 29  1  1
  5 30  1  6
  4 31  1  1
  1 32  1  1
M  END
>  <MOL_ID>
molbank-2022-M1446-s002

>  <DOI>
10.3390/M1446

$$$$

File : molbank-2022-M1446-s002-mod.mol

 32 37  0  0  0  0  0  0  0  0999 V2000
    5.4589    1.9044   -0.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5848    0.9347    0.9077 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9681    1.0809    1.5343 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0543    0.7055    0.5371 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9474    1.4833   -0.7737 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5311    1.5332   -1.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3873    2.3885   -2.5557 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0481    2.0281   -3.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8951    2.3603   -2.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5629    1.8885   -2.8867 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3471    2.5840   -4.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0202    2.1367   -4.8451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1402    2.3893   -3.9185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4425    1.8113   -4.4844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6261    2.3232   -3.6655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4056    2.1139   -2.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0184    2.6085   -1.7516 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0659    1.7867   -2.5107 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4182    2.2449   -1.9447 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6205    1.6166   -0.5672 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9558    2.0717    0.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0854    1.6925   -0.9209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8573    3.9497   -2.2659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569    3.8807   -3.6129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5809    0.6372   -1.8143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4649    2.9245   -1.4033 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5969    0.3738   -3.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8215    3.8892   -2.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5726    2.8688   -0.6128 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8154    0.7153   -1.8033 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3394    0.9565    1.1225 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6068    3.3216    0.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
  1 22  1  0
 22  9  1  0
 10 19  1  0
 18 13  1  0
 17 23  1  0
 24 23  1  0
 13 24  1  0
 16 25  1  0
 16 26  1  0
 10 27  1  0
  9 28  1  0
  6  1  1  0
  5 29  1  0
  5 30  1  0
  4 31  1  0
  1 32  1  0
M  END
>  <MOL_ID>
molbank-2022-M1446-s002-mod

>  <DOI>
10.3390/M1446

$$$$

File : molbank-2022-M1445-s004.mol

  6  6  0  0  0  0  0  0  0  0999 V2000
   -0.4125   -1.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -1.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6673   -0.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6673   -0.2625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  4  6  2  0
M  END
>  <MOL_ID>
molbank-2022-M1445-s004

>  <DOI>
10.3390/M1445

$$$$

File : molbank-2022-M1445-s004-mod.mol

  6  6  0  0  0  0  0  0  0  0999 V2000
   -1.1409    1.7744    0.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7312    3.0355    0.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6224    3.0475    0.0125 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0640    1.7803    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0111    0.9658    0.0074 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2288    1.4282   -0.0110 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  4  6  2  0
M  END
>  <MOL_ID>
molbank-2022-M1445-s004-mod

>  <DOI>
10.3390/M1445

$$$$

File : molbank-2022-M1445-s003.mol

  9  9  0  0  0  0  0  0  0  0999 V2000
    0.2863   -1.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1113   -1.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3661   -0.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6988    0.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0315   -0.2625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6988    1.0473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7532   -0.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3661   -0.5595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9250    0.7993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  9  1  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  4  6  2  0
  5  7  1  0
  7  8  2  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  1   9
M  SBL   1  1   1
M  SMT   1 Me
M  SBV   1   1    0.1718   -0.8070
M  END
>  <MOL_ID>
molbank-2022-M1445-s003

>  <DOI>
10.3390/M1445

$$$$

File : molbank-2022-M1445-s003-mod.mol

  9  9  0  0  0  0  0  0  0  0999 V2000
   -1.0988    1.8351    0.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0126    1.0758    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0755    1.8813    0.0019 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6668    3.1597    0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6820    3.1643    0.0256 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3855    4.1405    0.0117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4780    4.2519    0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6830    4.1210    0.0491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8698    5.6307    0.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  9  1  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  4  6  2  0
  5  7  1  0
  7  8  2  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  1   9
M  SBL   1  1   1
M  SMT   1 Me
M  SBV   1   1    0.1718   -0.8070
M  END
>  <MOL_ID>
molbank-2022-M1445-s003-mod

>  <DOI>
10.3390/M1445

$$$$

File : molbank-2022-M1445-s002.mol

  9  9  0  0  0  0  0  0  0  0999 V2000
    0.2863   -1.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1113   -1.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3661   -0.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6988    0.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0315   -0.2625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6988    1.0473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7532   -0.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3661   -0.5595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9250    0.7993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  9  1  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  4  6  2  0
  5  7  1  0
  7  8  2  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  1   9
M  SBL   1  1   1
M  SMT   1 Me
M  SBV   1   1    0.1718   -0.8070
M  END
>  <MOL_ID>
molbank-2022-M1445-s002

>  <DOI>
10.3390/M1445

$$$$

File : molbank-2022-M1445-s002-mod.mol

  9  9  0  0  0  0  0  0  0  0999 V2000
   -0.8101    1.6214   -1.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0127    1.0858    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7439    1.5811    1.1669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8024    2.2912    0.7529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9176    2.3675   -0.5800 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5853    2.8190    1.5170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8895    3.0212   -1.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8069    3.5281   -0.6375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8359    3.1220   -2.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  9  1  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  4  6  2  0
  5  7  1  0
  7  8  2  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  1   9
M  SBL   1  1   1
M  SMT   1 Me
M  SBV   1   1    0.1718   -0.8070
M  END
>  <MOL_ID>
molbank-2022-M1445-s002-mod

>  <DOI>
10.3390/M1445

$$$$

File : molbank-2022-M1444-s002.mol

 75 82  0  0  0  0  0  0  0  0999 V2000
    1.9820    1.2950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7269    2.0323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3493    2.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9891    2.0562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7621    1.3098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7181    2.3342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8418    3.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5709    3.3825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1761    2.8901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0523    2.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3233    1.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3345    3.2828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6516    3.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9834    3.2573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3005    3.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2857    4.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9539    4.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6368    4.4402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5354    0.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8662   -0.0513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4196   -0.6910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7504   -1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5277   -1.4645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8585   -2.1711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4119   -2.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6346   -2.7440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3038   -2.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9716    0.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2326    0.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5127    0.7585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2266    1.1678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6896    1.1613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9078   -1.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6732   -2.0124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3084   -2.4654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9355   -2.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6879   -1.2614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6796   -2.2358    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8485   -2.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5926   -3.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1678   -2.7050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9989   -1.9433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2548   -1.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3152   -3.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6430   -3.6416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9639   -3.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2917   -3.6534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2986   -4.4336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9776   -4.8178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6499   -4.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4436   -0.6411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7547    0.0743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2906    0.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6017    1.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3768    1.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6879    2.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2238    2.8480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4486    2.7596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1375    2.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7021   -0.8898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4253   -1.2295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5196   -1.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8247   -0.9005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0737   -0.6887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1247    0.7813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1600   -0.1261    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
    0.1748   -0.9061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6899   -3.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6899   -3.5399    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6899   -3.5399    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6899   -3.5399    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5348    3.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5348    3.5635    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5348    3.5635    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5348    3.5635    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  1  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  6  1  0
  3 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  1 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 68  1  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 28 19  1  0
 28 29  4  0
 30 29  4  0
 31 30  4  0
 31 32  4  0
 28 32  4  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 33  1  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 38  1  0
 35 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  2  0
 50 45  1  0
 33 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  2  0
 57 72  1  0
 57 58  1  0
 58 59  2  0
 59 54  1  0
 60 51  1  0
 60 61  4  0
 61 62  4  0
 63 62  4  0
 63 64  4  0
 60 64  4  0
 65 66  1  6
 66 67  1  6
 68 69  1  0
 68 70  1  0
 68 71  1  0
 72 73  1  0
 72 74  1  0
 72 75  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  68  69  70  71
M  SBL   1  1  28
M  SMT   1 ^CF3
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  4  72  73  74  75
M  SBL   2  1  65
M  SMT   2 ^CF3
M  END
>  <MOL_ID>
molbank-2022-M1444-s002

>  <DOI>
10.3390/M1444

$$$$

File : molbank-2022-M1444-s002-mod.mol

 75 82  0  0  0  0  0  0  0  0999 V2000
    1.9820    1.2950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7269    2.0323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3493    2.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9891    2.0562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7621    1.3098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7181    2.3342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8418    3.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5709    3.3825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1761    2.8901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0523    2.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3233    1.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3345    3.2828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6516    3.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9834    3.2573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3005    3.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2857    4.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9539    4.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6368    4.4402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5354    0.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8662   -0.0513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4196   -0.6910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7504   -1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5277   -1.4645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8585   -2.1711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4119   -2.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6346   -2.7440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3038   -2.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9716    0.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2326    0.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5127    0.7585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2266    1.1678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6896    1.1613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9078   -1.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6732   -2.0124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3084   -2.4654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9355   -2.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6879   -1.2614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6796   -2.2358    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8485   -2.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5926   -3.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1678   -2.7050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9989   -1.9433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2548   -1.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3152   -3.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6430   -3.6416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9639   -3.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2917   -3.6534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2986   -4.4336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9776   -4.8178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6499   -4.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4436   -0.6411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7547    0.0743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2906    0.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6017    1.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3768    1.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6879    2.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2238    2.8480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4486    2.7596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1375    2.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7021   -0.8898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4253   -1.2295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5196   -1.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8247   -0.9005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0737   -0.6887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1247    0.7813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1600   -0.1261    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
    0.1748   -0.9061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6899   -3.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6899   -3.5399    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6899   -3.5399    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6899   -3.5399    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5348    3.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5348    3.5635    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5348    3.5635    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5348    3.5635    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  1  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  6  1  0
  3 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  1 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 68  1  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 28 19  1  0
 28 29  4  0
 30 29  4  0
 31 30  4  0
 31 32  4  0
 28 32  4  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 33  1  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 38  1  0
 35 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  2  0
 50 45  1  0
 33 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  2  0
 57 72  1  0
 57 58  1  0
 58 59  2  0
 59 54  1  0
 60 51  1  0
 60 61  4  0
 61 62  4  0
 63 62  4  0
 63 64  4  0
 60 64  4  0
 65 66  1  6
 66 67  1  6
 68 69  1  0
 68 70  1  0
 68 71  1  0
 72 73  1  0
 72 74  1  0
 72 75  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  68  69  70  71
M  SBL   1  1  28
M  SMT   1 ^CF3
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  4  72  73  74  75
M  SBL   2  1  65
M  SMT   2 ^CF3
M  END
>  <MOL_ID>
molbank-2022-M1444-s002-mod

>  <DOI>
10.3390/M1444

$$$$

File : molbank-2022-M1443-s002.mol

 48 56  0  0  0  0  0  0  0  0999 V2000
   -2.4878    1.4726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6103   -0.1752    0.0000 Co  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5585    2.8051    0.0000 Co  0  0  0  0  0  0  0  0  0  0  0  0
    0.6622   -0.3505    0.0000 Co  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7687   -1.2269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9406    1.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9079    1.2213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2067    1.8338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0826   -2.2961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2596    1.6558    0.0000 Co  0  0  0  0  0  0  0  0  0  0  0  0
    1.3338    0.5816    0.0000 C   0  0  0  0  0  3  0  0  0  0  0  0
    1.9152    0.0003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5154   -1.6728    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.8908   -0.9414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7119   -0.9008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1576   -1.5916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9788   -1.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3542   -0.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9084   -0.1287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0873   -0.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6942   -1.7134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2485   -1.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6239   -0.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1782    0.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6430    0.3591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0184   -0.3724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5726   -1.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9611   -2.3636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5857   -3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7646   -3.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3892   -3.8671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8349   -4.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6560   -4.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0314   -3.7859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7421    3.4054    0.0000 C   0  0  0  0  0  3  0  0  0  0  0  0
   -3.4753    3.7772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6650    0.5110    0.0000 C   0  0  0  0  0  3  0  0  0  0  0  0
   -4.3542    0.9594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1088   -1.4912    0.0000 C   0  0  0  0  0  3  0  0  0  0  0  0
   -3.4000   -2.2600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8223   -0.0497    0.0000 C   0  0  0  0  0  3  0  0  0  0  0  0
    2.6182    0.1566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8881    3.8634    0.0000 C   0  0  0  0  0  3  0  0  0  0  0  0
   -0.4482    4.5579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5983    2.8051    0.0000 C   0  0  0  0  0  3  0  0  0  0  0  0
   -3.4204    2.8051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7914    2.7548    0.0000 C   0  0  0  0  0  3  0  0  0  0  0  0
    1.1495    3.4949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  0
  3 10  1  1
 10  4  1  1
  3  2  1  1
 10  2  1  1
  4  2  1  1
  3  4  1  1
  2  5  1  0
  5  4  1  0
  4  6  1  0
  6 10  1  0
  1  2  1  0
  6  7  2  0
  1  8  2  0
  5  9  2  0
 10 11  1  0
 11 12  2  0
  4 13  1  0
 13 14  1  0
 13 21  1  0
 13 28  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 15 20  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 22 27  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 29 34  1  0
  3 35  1  0
 35 36  2  0
  2 37  1  0
 37 38  2  0
  2 39  1  0
 39 40  2  0
  4 41  1  0
 41 42  2  0
  3 43  1  0
 43 44  2  0
  3 45  1  0
 45 46  2  0
 10 47  1  0
 47 48  2  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  11  12
M  SBL   1  1  16
M  SMT   1 CO
M  SCL   1
M  SBV   1  16   -1.0742    1.0742
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2 15  13  14  15  16  17  18  19  20  21  22  23  24  25  26  27
M  SAL   2  7  28  29  30  31  32  33  34
M  SBL   2  1  18
M  SMT   2 P(OPh)3
M  SCL   2
M  SBV   2  18   -0.8532    1.3223
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  2  35  36
M  SBL   3  1  43
M  SMT   3 ^CO
M  SCL   3
M  SBV   3  43    1.1836   -0.6002
M  STY  1   4 SUP
M  SLB  1   4   4
M  SAL   4  2  37  38
M  SBL   4  1  45
M  SMT   4 ^CO
M  SCL   4
M  SBV   4  45    1.0547   -0.6862
M  STY  1   5 SUP
M  SLB  1   5   5
M  SAL   5  2  39  40
M  SBL   5  1  47
M  SMT   5 ^CO
M  SCL   5
M  SBV   5  47    0.4984    1.3160
M  STY  1   6 SUP
M  SLB  1   6   6
M  SAL   6  2  41  42
M  SBL   6  1  49
M  SMT   6 CO
M  SCL   6
M  SBV   6  49   -1.1602   -0.3008
M  STY  1   7 SUP
M  SLB  1   7   7
M  SAL   7  2  43  44
M  SBL   7  1  51
M  SMT   7 CO
M  SCL   7
M  SBV   7  51   -0.6703   -1.0582
M  STY  1   8 SUP
M  SLB  1   8   8
M  SAL   8  2  45  46
M  SBL   8  1  53
M  SMT   8 ^CO
M  SCL   8
M  SBV   8  53    1.0398    0.0000
M  STY  1   9 SUP
M  SLB  1   9   9
M  SAL   9  2  47  48
M  SBL   9  1  55
M  SMT   9 CO
M  SCL   9
M  SBV   9  55   -0.5318   -1.0990
M  END
>  <MOL_ID>
molbank-2022-M1443-s002

>  <DOI>
10.3390/M1443

$$$$

File : molbank-2022-M1443-s002-mod.mol

 48 56  0  0  0  0  0  0  0  0999 V2000
   -2.4878    1.4726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6103   -0.1752    0.0000 Co  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5585    2.8051    0.0000 Co  0  0  0  0  0  0  0  0  0  0  0  0
    0.6622   -0.3505    0.0000 Co  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7687   -1.2269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9406    1.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9079    1.2213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2067    1.8338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0826   -2.2961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2596    1.6558    0.0000 Co  0  0  0  0  0  0  0  0  0  0  0  0
    1.3338    0.5816    0.0000 C   0  0  0  0  0  3  0  0  0  0  0  0
    1.9152    0.0003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5154   -1.6728    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.8908   -0.9414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7119   -0.9008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1576   -1.5916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9788   -1.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3542   -0.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9084   -0.1287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0873   -0.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6942   -1.7134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2485   -1.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6239   -0.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1782    0.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6430    0.3591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0184   -0.3724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5726   -1.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9611   -2.3636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5857   -3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7646   -3.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3892   -3.8671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8349   -4.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6560   -4.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0314   -3.7859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7421    3.4054    0.0000 C   0  0  0  0  0  3  0  0  0  0  0  0
   -3.4753    3.7772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6650    0.5110    0.0000 C   0  0  0  0  0  3  0  0  0  0  0  0
   -4.3542    0.9594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1088   -1.4912    0.0000 C   0  0  0  0  0  3  0  0  0  0  0  0
   -3.4000   -2.2600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8223   -0.0497    0.0000 C   0  0  0  0  0  3  0  0  0  0  0  0
    2.6182    0.1566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8881    3.8634    0.0000 C   0  0  0  0  0  3  0  0  0  0  0  0
   -0.4482    4.5579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5983    2.8051    0.0000 C   0  0  0  0  0  3  0  0  0  0  0  0
   -3.4204    2.8051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7914    2.7548    0.0000 C   0  0  0  0  0  3  0  0  0  0  0  0
    1.1495    3.4949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  0
  3 10  1  1
 10  4  1  1
  3  2  1  1
 10  2  1  1
  4  2  1  1
  3  4  1  1
  2  5  1  0
  5  4  1  0
  4  6  1  0
  6 10  1  0
  1  2  1  0
  6  7  2  0
  1  8  2  0
  5  9  2  0
 10 11  1  0
 11 12  2  0
  4 13  1  0
 13 14  1  0
 13 21  1  0
 13 28  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 15 20  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 22 27  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 29 34  1  0
  3 35  1  0
 35 36  2  0
  2 37  1  0
 37 38  2  0
  2 39  1  0
 39 40  2  0
  4 41  1  0
 41 42  2  0
  3 43  1  0
 43 44  2  0
  3 45  1  0
 45 46  2  0
 10 47  1  0
 47 48  2  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  11  12
M  SBL   1  1  16
M  SMT   1 CO
M  SCL   1
M  SBV   1  16   -1.0742    1.0742
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2 15  13  14  15  16  17  18  19  20  21  22  23  24  25  26  27
M  SAL   2  7  28  29  30  31  32  33  34
M  SBL   2  1  18
M  SMT   2 P(OPh)3
M  SCL   2
M  SBV   2  18   -0.8532    1.3223
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  2  35  36
M  SBL   3  1  43
M  SMT   3 ^CO
M  SCL   3
M  SBV   3  43    1.1836   -0.6002
M  STY  1   4 SUP
M  SLB  1   4   4
M  SAL   4  2  37  38
M  SBL   4  1  45
M  SMT   4 ^CO
M  SCL   4
M  SBV   4  45    1.0547   -0.6862
M  STY  1   5 SUP
M  SLB  1   5   5
M  SAL   5  2  39  40
M  SBL   5  1  47
M  SMT   5 ^CO
M  SCL   5
M  SBV   5  47    0.4984    1.3160
M  STY  1   6 SUP
M  SLB  1   6   6
M  SAL   6  2  41  42
M  SBL   6  1  49
M  SMT   6 CO
M  SCL   6
M  SBV   6  49   -1.1602   -0.3008
M  STY  1   7 SUP
M  SLB  1   7   7
M  SAL   7  2  43  44
M  SBL   7  1  51
M  SMT   7 CO
M  SCL   7
M  SBV   7  51   -0.6703   -1.0582
M  STY  1   8 SUP
M  SLB  1   8   8
M  SAL   8  2  45  46
M  SBL   8  1  53
M  SMT   8 ^CO
M  SCL   8
M  SBV   8  53    1.0398    0.0000
M  STY  1   9 SUP
M  SLB  1   9   9
M  SAL   9  2  47  48
M  SBL   9  1  55
M  SMT   9 CO
M  SCL   9
M  SBV   9  55   -0.5318   -1.0990
M  END
>  <MOL_ID>
molbank-2022-M1443-s002-mod

>  <DOI>
10.3390/M1443

$$$$

File : molbank-2022-M1442-s002.mol

 26 30  0  0  0  0  0  0  0  0999 V2000
    1.4852   -4.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1607   -4.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1607   -5.6791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4852   -5.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8362   -4.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8362   -5.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5382   -4.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5382   -5.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8627   -5.6791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1872   -5.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8627   -4.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1872   -4.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5117   -4.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5117   -3.3391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1872   -2.9491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8627   -3.3391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5381   -2.9488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2136   -2.5588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8891   -2.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8891   -1.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5646   -0.9988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2401   -1.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2401   -2.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5646   -2.5588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5117   -5.6791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5120   -6.4591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  5  2  0
  6  3  2  0
  3  4  1  0
  4  1  2  0
  5 13  1  0
 10 25  1  0
 25  6  1  0
  6  5  1  0
 11  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 12  2  0
 14 15  1  0
 16 11  1  0
 11 12  1  0
 13 12  1  0
 13 14  2  0
 15 16  2  0
 16 17  1  0
 17 18  3  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 19  2  0
 25 26  2  0
M  END
>  <MOL_ID>
molbank-2022-M1442-s002

>  <DOI>
10.3390/M1442

$$$$

File : molbank-2022-M1442-s002-mod.mol

 26 30  0  0  0  0  0  0  0  0999 V2000
    1.1690    2.0939    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0168    1.3914    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4277    0.0498   -0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3853    1.4271   -0.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2376   -0.6807   -0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4262   -4.2982    0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2238   -4.9705   -0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0231   -4.2791   -0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0112   -2.8871   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4489   -2.8993    0.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2332   -2.1772    0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2594   -0.7665    0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4772   -0.0902    0.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6790   -0.7665    0.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125   -2.1608    0.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9629   -2.8586    0.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9881   -3.4307    0.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2386   -4.1284    0.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4413   -3.4152    0.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6413   -4.0943    0.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6575   -5.4782    0.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4713   -6.1913    0.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2633   -5.5266    0.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2630   -2.1522   -0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3228   -2.7522   -0.0355 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  5  2  0
  6  3  2  0
  3  4  1  0
  4  1  2  0
  5 13  1  0
 10 25  1  0
 25  6  1  0
  6  5  1  0
 11  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 12  2  0
 14 15  1  0
 16 11  1  0
 11 12  1  0
 13 12  1  0
 13 14  2  0
 15 16  2  0
 16 17  1  0
 17 18  3  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 19  2  0
 25 26  2  0
M  END
>  <MOL_ID>
molbank-2022-M1442-s002-mod

>  <DOI>
10.3390/M1442

$$$$

File : molbank-2022-M1441-s003.mol

 22 26  0  0  0  0  0  0  0  0999 V2000
   -0.6933   -0.5274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6933   -1.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0212   -1.7649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7357   -1.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7357   -0.5274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0212   -0.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5203   -1.6073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0052   -0.9399    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5203   -0.2724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0212    0.7072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6887    1.1922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4337    1.9768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3913    1.9768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6462    1.1922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9433    2.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7503    2.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0052    1.6337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4532    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5137    1.1922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7686    1.9768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1012    2.4617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0212   -2.5899    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  2  0
  4  7  2  0
  7  8  1  0
  8  9  1  0
  9  5  2  0
  6 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 10  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 14  1  0
 11 19  1  0
 19 20  1  0
 20 21  1  0
 21 12  1  0
  3 22  1  0
M  END
>  <MOL_ID>
molbank-2022-M1441-s003

>  <DOI>
10.3390/M1441

$$$$

File : molbank-2022-M1441-s003-mod.mol

 22 26  0  0  0  0  0  0  0  0999 V2000
    5.1249    0.8311   -0.1488 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3707    1.2893   -0.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4488    0.4731   -0.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2474   -0.9305    0.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8676   -1.4132    0.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8271   -0.4450   -0.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0924   -1.9387    0.1291 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2961   -3.2723    0.2243 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8398   -2.7284    0.1567 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5018   -0.8487   -0.0334 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0462   -2.2222    0.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5060   -2.1535    0.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2091   -0.6962   -0.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4082   -0.0046   -0.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0083   -0.0341   -0.3407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0061    1.3268   -0.5821 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1851    2.0261   -0.6510 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3852    1.3706   -0.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3589   -2.6441    1.6644 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0782   -3.3780    2.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9481   -2.5392    1.4869 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1982    1.1906   -0.1061 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  2  0
  4  7  2  0
  7  8  1  0
  8  9  1  0
  9  5  2  0
  6 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 10  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 14  1  0
 11 19  1  0
 19 20  1  0
 20 21  1  0
 21 12  1  0
  3 22  1  0
M  END
>  <MOL_ID>
molbank-2022-M1441-s003-mod

>  <DOI>
10.3390/M1441

$$$$

File : molbank-2022-M1441-s002.mol

 33 40  0  0  0  0  0  0  0  0999 V2000
   -0.7145    0.4139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4991   -0.6660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9840    0.0014    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4991    0.6689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6674    2.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    2.9181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    2.9181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674    2.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9645    3.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7715    3.3597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0264    2.5751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4744    1.9620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4924    2.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7474    2.9181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0799    3.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674   -2.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -2.9181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -2.9181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6674   -2.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9645   -3.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7715   -3.3597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0264   -2.5751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4744   -1.9620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4924   -2.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7474   -2.9181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0799   -3.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  2  0
  4  7  2  0
  7  8  1  0
  8  9  1  0
  9  5  2  0
  6 10  1  0
  3 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 15  1  0
 12 20  1  0
 20 21  1  0
 21 22  1  0
 22 13  1  0
 11 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 11  1  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 26  1  0
 23 31  1  0
 31 32  1  0
 32 33  1  0
 33 24  1  0
M  END
>  <MOL_ID>
molbank-2022-M1441-s002

>  <DOI>
10.3390/M1441

$$$$

File : molbank-2022-M1441-s002-mod.mol

 33 40  0  0  0  0  0  0  0  0999 V2000
    4.5685   -3.7601   -1.2975 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2366   -2.4778   -1.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0665   -1.8187   -0.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2471   -2.5559    1.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6087   -3.9694    1.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7583   -4.5261   -0.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1474   -2.1961    2.4704 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4545   -3.4200    3.3816 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7377   -4.5032    2.3006 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1009   -5.8616   -0.4146 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7197   -0.4632   -0.0375 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4601   -6.7763    0.6714 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7448   -8.1274   -0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5276   -7.8509   -1.4908 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1581   -6.5237   -1.6420 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6407   -8.6761   -2.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3861   -8.1829   -3.8595 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0170   -6.8598   -4.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9014   -6.0330   -2.9246 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8099   -6.3363    1.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5931   -7.6586    1.5007 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2314   -8.4561    0.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6762    0.6459   -0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8080    1.9233   -0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3856    1.4119   -0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4133    0.0261   -0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1804    2.0880   -0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0102    1.3858   -0.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0064    0.0028   -0.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2055   -0.6764   -0.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4521    0.6374    1.3105 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4880    2.1244    1.7415 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0870    2.6351    1.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  2  0
  4  7  2  0
  7  8  1  0
  8  9  1  0
  9  5  2  0
  6 10  1  0
  3 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 15  1  0
 12 20  1  0
 20 21  1  0
 21 22  1  0
 22 13  1  0
 11 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 11  1  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 26  1  0
 23 31  1  0
 31 32  1  0
 32 33  1  0
 33 24  1  0
M  END
>  <MOL_ID>
molbank-2022-M1441-s002-mod

>  <DOI>
10.3390/M1441

$$$$

File : molbank-2022-M1440-s002.mol

 72 77  0  0  0  0  0  0  0  0999 V2000
    3.2844   -5.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6354   -6.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9599   -4.9745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9596   -4.1945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9599   -6.5345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9602   -7.3145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2839   -3.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6358   -7.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2844   -6.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6354   -5.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3920   -4.1985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0234   -5.2913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3107   -4.9743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1548   -4.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5451   -4.7114    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8963   -6.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6090   -6.5348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3747   -6.7977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5278   -7.3106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7649   -7.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6290   -5.8383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9800   -6.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3045   -5.4483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3042   -4.6683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3045   -7.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3048   -7.7883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6285   -4.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9804   -8.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6290   -6.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9536   -7.0086    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    9.9800   -5.8383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7365   -4.6723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8897   -5.1852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6553   -5.4481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3680   -5.7650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5306   -6.5279    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   11.4994   -4.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8163   -3.7971    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   17.8488   -3.7971    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   15.3367   -4.6683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3373   -7.7883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9861   -7.0086    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   16.7690   -4.6723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9222   -5.1852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0125   -6.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3370   -5.4483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3370   -7.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6610   -4.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6615   -5.8383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6615   -6.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0125   -5.8383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6878   -5.4481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4005   -5.7650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5319   -4.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0129   -8.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0876   -7.8942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0869   -4.7742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7364   -7.1144    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   22.5193   -4.7781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6725   -5.2910    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.3133   -6.6337    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   21.0872   -5.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0872   -7.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4113   -4.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7632   -8.2839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4117   -5.9442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7627   -5.9442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4381   -5.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1508   -5.8709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7627   -6.7242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2822   -4.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4117   -6.7242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0
  3 10  2  0
 10  2  1  0
  2  5  2  0
  5  9  1  0
  9  1  2  0
  3  4  1  0
  5  6  1  0
  4  7  1  0
  6  8  1  0
  9 17  1  0
 10 13  1  0
 17 19  1  0
 18 16  1  0
 13 11  1  0
 11 14  1  0
 15 12  1  0
 12 13  2  0
 14 15  2  0
 16 17  2  0
 20 18  2  0
 19 20  1  0
 21 23  1  0
 23 31  2  0
 31 22  1  0
 22 25  2  0
 25 29  1  0
 29 21  2  0
 23 24  1  0
 25 26  1  0
 24 27  1  0
 26 28  1  0
 29 30  1  0
 31 34  1  0
 34 32  1  0
 32 37  1  0
 33 35  1  0
 35 34  2  0
 37 33  2  0
 35 36  1  0
 37 38  1  0
 45 47  2  0
 47 50  1  0
 50 49  2  0
 46 40  1  0
 47 41  1  0
 40 48  1  0
 41 55  1  0
 50 42  1  0
 49 46  1  0
 52 51  1  0
 52 43  1  0
 46 51  2  0
 43 54  1  0
 44 53  1  0
 53 52  2  0
 54 44  2  0
 45 51  1  0
 54 39  1  0
 70 63  2  0
 63 72  1  0
 72 66  2  0
 62 57  1  0
 63 56  1  0
 57 64  1  0
 56 65  1  0
 72 58  1  0
 66 62  1  0
 67 68  1  0
 68 59  1  0
 62 67  2  0
 59 71  1  0
 67 70  1  0
 60 69  1  0
 69 68  2  0
 71 60  2  0
 69 61  1  0
M  END
>  <MOL_ID>
molbank-2022-M1440-s002

>  <DOI>
10.3390/M1440

$$$$

File : molbank-2022-M1440-s002-mod.mol

 72 77  0  0  0  0  0  0  0  0999 V2000
    1.1652    0.1580   -2.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2817   -2.6256   -2.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6059   -0.6073   -1.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8413   -1.8603   -3.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4455   -2.4635   -4.2761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0173    1.4248    0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4653   -3.8923   -4.2838 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7859   -0.4616   -3.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6660   -2.0058   -1.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2830   -2.6825    1.2795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7830   -3.8678   -0.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0734   -2.8240   -0.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4419   -3.6183    1.9087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0782   -4.3311    1.0221 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7891    1.3817   -4.8850 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3842    0.3566   -4.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6740    1.8526   -5.7763 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6310    0.2339   -4.7270 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7757    1.1621   -5.6833 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6791   12.7873    8.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9144   13.0237    8.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8929   11.6477    8.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4717   10.4210    8.2826 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7107   14.1553    8.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1406   15.3866    7.9140 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8973   10.3814    8.3731 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7154   15.4365    7.8232 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0917   14.0360    8.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1731   15.5873    8.0933 Br  0  0  0  0  0  0  0  0  0  0  0  0
   11.5006   11.7612    8.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8456    9.4336    7.3624 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0738    9.1192    8.5464 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6558   10.5491    8.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5392   10.3417    8.8477 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7757   11.5564   10.0795 Br  0  0  0  0  0  0  0  0  0  0  0  0
    9.8605    8.5743    7.6597 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6418    6.8526    6.9087 Br  0  0  0  0  0  0  0  0  0  0  0  0
   28.6587   21.2683   20.0073 Br  0  0  0  0  0  0  0  0  0  0  0  0
   23.6514   23.0821   21.1067 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5159   24.5410   16.2552 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8973   25.6714   18.5728 Br  0  0  0  0  0  0  0  0  0  0  0  0
   26.0687   22.4260   19.4885 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.3914   20.5873   18.4144 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.1892   23.3931   17.4898 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1251   23.4411   19.9058 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0490   24.1762   17.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9758   23.5480   22.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9845   24.2245   19.8546 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4511   24.5953   18.6337 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7352   23.0200   18.7185 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9524   22.1834   18.7661 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1614   21.0206   18.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9329   21.4288   19.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1847   24.0802   15.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1107   34.2887   28.4420 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.5939   33.3338   33.2533 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.6587   35.6604   30.7396 Br  0  0  0  0  0  0  0  0  0  0  0  0
   38.9658   31.1645   31.7865 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.6846   31.3450   30.5021 N   0  0  0  0  0  0  0  0  0  0  0  0
   40.0414   33.5341   28.7209 Br  0  0  0  0  0  0  0  0  0  0  0  0
   36.9819   33.5687   32.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7299   34.0486   29.6288 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.0053   33.9259   34.4131 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.6915   33.7004   27.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.8409   34.3514   32.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.5037   33.0194   30.8853 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.7211   32.1833   30.9329 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.8071   32.2870   30.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8663   33.2602   29.6676 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.1779   30.6714   31.4964 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2170   34.5909   30.8004 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0
  3 10  2  0
 10  2  1  0
  2  5  2  0
  5  9  1  0
  9  1  2  0
  3  4  1  0
  5  6  1  0
  4  7  1  0
  6  8  1  0
  9 17  1  0
 10 13  1  0
 17 19  1  0
 18 16  1  0
 13 11  1  0
 11 14  1  0
 15 12  1  0
 12 13  2  0
 14 15  2  0
 16 17  2  0
 20 18  2  0
 19 20  1  0
 21 23  1  0
 23 31  2  0
 31 22  1  0
 22 25  2  0
 25 29  1  0
 29 21  2  0
 23 24  1  0
 25 26  1  0
 24 27  1  0
 26 28  1  0
 29 30  1  0
 31 34  1  0
 34 32  1  0
 32 37  1  0
 33 35  1  0
 35 34  2  0
 37 33  2  0
 35 36  1  0
 37 38  1  0
 45 47  2  0
 47 50  1  0
 50 49  2  0
 46 40  1  0
 47 41  1  0
 40 48  1  0
 41 55  1  0
 50 42  1  0
 49 46  1  0
 52 51  1  0
 52 43  1  0
 46 51  2  0
 43 54  1  0
 44 53  1  0
 53 52  2  0
 54 44  2  0
 45 51  1  0
 54 39  1  0
 70 63  2  0
 63 72  1  0
 72 66  2  0
 62 57  1  0
 63 56  1  0
 57 64  1  0
 56 65  1  0
 72 58  1  0
 66 62  1  0
 67 68  1  0
 68 59  1  0
 62 67  2  0
 59 71  1  0
 67 70  1  0
 60 69  1  0
 69 68  2  0
 71 60  2  0
 69 61  1  0
M  END
>  <MOL_ID>
molbank-2022-M1440-s002-mod

>  <DOI>
10.3390/M1440

$$$$

File : molbank-2022-M1439-s002.mol

 25 27  0  0  0  0  0  0  0  0999 V2000
    6.2301   -4.5796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9056   -4.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9056   -5.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2301   -5.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5811   -4.5796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9321   -4.5796    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9321   -5.3596    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5811   -5.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2566   -4.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2563   -3.4096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9315   -3.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9308   -2.2391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6060   -1.8486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2825   -3.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6073   -3.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2566   -5.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9325   -6.9194    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.6080   -7.3094    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.3225   -6.2439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5425   -7.5949    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.8669   -7.2051    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.2569   -6.5296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5035   -6.7315    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.2818   -2.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9569   -1.8472    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  5  2  0
  8  3  2  0
  3  4  1  0
  4  1  2  0
  5  9  1  0
  9  6  2  0
  6  7  1  0
  7 16  2  0
 16  8  1  0
  5  8  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 24  1  0
 24 14  2  0
 14 15  1  0
 15 11  2  0
 16 22  1  0
 22 17  1  0
 17 18  1  0
 17 19  2  0
 17 20  1  0
 22 21  1  0
 22 23  1  0
 24 25  1  0
M  END
>  <MOL_ID>
molbank-2022-M1439-s002

>  <DOI>
10.3390/M1439

$$$$

File : molbank-2022-M1439-s002-mod.mol

 25 27  0  0  0  0  0  0  0  0999 V2000
   -4.7479    4.3096    0.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6346    3.5311    0.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4341    6.3150    0.4862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6480    5.6943    0.4949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3726    4.1345    0.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0256    4.0480    0.1334 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0605    5.3222    0.2310 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2699    5.5459    0.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1741    3.3979    0.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2023    2.0476    0.0189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0176    1.3817    0.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7186    1.2906    1.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9198    0.6085    1.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6559    0.1056   -1.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4545    0.7872   -1.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9818    6.1121    0.3487 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9760    8.0066    0.4108 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.2254   10.0654    0.5706 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5495    7.5382   -0.8707 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9483    7.0657    1.9906 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6439    8.4193   -0.9050 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8011    7.6038    0.4645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4998    8.1744    2.0256 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3888    0.0162    0.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8986   -0.8405    0.0645 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  5  2  0
  8  3  2  0
  3  4  1  0
  4  1  2  0
  5  9  1  0
  9  6  2  0
  6  7  1  0
  7 16  2  0
 16  8  1  0
  5  8  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 24  1  0
 24 14  2  0
 14 15  1  0
 15 11  2  0
 16 22  1  0
 22 17  1  0
 17 18  1  0
 17 19  2  0
 17 20  1  0
 22 21  1  0
 22 23  1  0
 24 25  1  0
M  END
>  <MOL_ID>
molbank-2022-M1439-s002-mod

>  <DOI>
10.3390/M1439

$$$$

File : molbank-2022-M1438-s002.mol

 86 93  0  0  0  0  0  0  0  0999 V2000
   -0.7145   -1.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.6112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.0237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.6112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.3737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.3737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.0237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.5487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.0237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.3737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.1362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.1362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.7862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.5487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.7862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.5487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    0.1658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    1.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    3.0237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.7381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    4.4526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    5.8816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    6.5960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    7.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    8.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    0.1658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    1.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    3.0237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.7381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    4.4526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    5.8816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    6.5960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    7.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    8.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -3.7381    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.8414   -3.7381    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.6664   -3.7381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0789   -4.4526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6664   -5.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -5.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.4526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.4526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -5.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -5.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -4.4526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -3.7381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0789   -5.8816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -5.8816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -6.5960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -7.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -7.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3164   -6.5960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -5.8816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414   -6.5960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5539   -5.8816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414   -5.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3164   -5.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -6.5960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -8.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -8.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9039   -5.8816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3164   -6.5960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9039   -7.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0789   -7.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6664   -6.5960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6664   -8.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -8.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -7.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -6.5960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3164   -5.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1414   -5.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5539   -5.8816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1414   -6.5960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1553   -2.7423    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
   -3.1959   -2.7551    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  1  0
  1  7  1  0
  2  8  1  0
  6  9  1  0
  4 10  1  0
  5 11  1  0
  9 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16  9  1  0
  7 17  2  0
  7 18  1  0
 11 19  2  0
 11 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 20 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 10 45  1  0
  8 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  2  0
 51 46  1  0
 45 52  2  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  2  0
 56 45  1  0
 49 57  1  0
 54 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  2  0
 63 58  1  0
 62 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  2  0
 67 63  1  0
 59 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  2  0
 71 60  1  0
 57 72  2  0
 72 73  1  0
 73 74  2  0
 74 75  1  0
 75 76  2  0
 76 57  1  0
 75 77  1  0
 77 78  2  0
 78 79  1  0
 79 80  2  0
 80 76  1  0
 72 81  1  0
 81 82  2  0
 82 83  1  0
 83 84  2  0
 84 73  1  0
M  CHG  4  45   1  46   1  85  -1  86  -1
M  END
>  <MOL_ID>
molbank-2022-M1438-s002

>  <DOI>
10.3390/M1438

$$$$

File : molbank-2022-M1438-s002-mod.mol

 86 93  0  0  0  0  0  0  0  0999 V2000
   -3.1220    9.9293   -1.9341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5354    9.9100   -0.7248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7073    8.8481    0.1206 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1629    7.6505   -0.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7711    7.5747   -1.5556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9923    8.7970   -2.4007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9158   11.0395   -2.7854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6775   11.0721   -0.2951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4380    9.2131   -2.3116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9750    6.4001    0.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2169    6.3181   -2.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2228    9.2333   -3.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5490    9.6146   -3.3677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0902    9.9762   -2.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3054    9.9561   -1.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9808    9.5693   -1.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1175   11.9040   -2.4754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6043   11.1402   -3.9417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1688    5.3437   -1.2994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6956    6.1995   -3.2829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3458   12.2880   -4.7528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2125   12.2281   -6.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9358   13.4570   -6.8806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8025   13.3971   -8.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5257   14.6260   -9.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3924   14.5662  -10.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1157   15.7951  -11.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9824   15.7352  -12.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7056   16.9641  -13.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5723   16.9042  -14.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2956   18.1331  -15.3920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1623   18.0732  -16.6515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1284    4.9006   -3.6923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6345    4.9628   -5.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0979    3.5721   -5.5731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6040    3.6343   -7.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0674    2.2436   -7.4540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5735    2.3058   -8.8965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0369    0.9151   -9.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5430    0.9773  -10.7773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0064   -0.4134  -11.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5125   -0.3512  -12.6582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9759   -1.7419  -13.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4821   -1.6797  -14.5390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0453    6.3036    1.4562 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.5109   12.0721    0.3770 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.8418   11.8834    1.6405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6244   12.7986    2.3121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0681   13.9405    1.6326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6924   14.0993    0.2925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9027   13.1359   -0.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1938    5.7543    1.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2286    5.6437    2.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0456    6.1244    3.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8119    6.7040    3.6390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8307    6.7690    2.6724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9082   14.9493    2.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1256    6.0284    4.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3238    6.7429    4.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3911    6.6441    5.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2261    5.8422    6.2725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0399    5.1308    6.4523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9658    5.2218    5.4603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8471    4.3129    7.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6802    3.6337    7.7320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6591    3.7214    6.7864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7818    4.4912    5.6731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5231    7.5616    3.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6929    8.2393    2.8782 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7100    8.1465    3.8276 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5813    7.3746    4.9374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4227   16.2517    2.5226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2601   17.2477    3.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5425   16.9116    3.6289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0304   15.6215    3.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2038   14.6186    2.7454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3245   15.2555    3.8502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7756   13.9956    3.6184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9855   13.0411    2.9789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7292   13.3281    2.5468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1340   16.6246    2.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6951   17.8919    2.3169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4909   18.8415    2.9567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7430   18.5464    3.3917 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3225   23.8415   12.7320 Br  0  5  0  0  0  0  0  0  0  0  0  0
    8.3225   28.8415   17.7320 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  1  0
  1  7  1  0
  2  8  1  0
  6  9  1  0
  4 10  1  0
  5 11  1  0
  9 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16  9  1  0
  7 17  2  0
  7 18  1  0
 11 19  2  0
 11 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 20 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 10 45  1  0
  8 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  2  0
 51 46  1  0
 45 52  2  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  2  0
 56 45  1  0
 49 57  1  0
 54 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  2  0
 63 58  1  0
 62 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  2  0
 67 63  1  0
 59 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  2  0
 71 60  1  0
 57 72  2  0
 72 73  1  0
 73 74  2  0
 74 75  1  0
 75 76  2  0
 76 57  1  0
 75 77  1  0
 77 78  2  0
 78 79  1  0
 79 80  2  0
 80 76  1  0
 72 81  1  0
 81 82  2  0
 82 83  1  0
 83 84  2  0
 84 73  1  0
M  CHG  4  45   1  46   1  85  -1  86  -1
M  END
>  <MOL_ID>
molbank-2022-M1438-s002-mod

>  <DOI>
10.3390/M1438

$$$$

File : molbank-2022-M1437-s002.mol

 27 30  0  0  1  0  0  0  0  0999 V2000
   -2.9688   -1.4440    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2229   -2.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6727   -2.8369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8686   -2.6660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6145   -1.8841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1646   -1.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2035   -3.1492    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5383   -2.6660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7924   -1.8841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2658   -2.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8160   -2.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5619   -1.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2423   -1.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9106   -0.4912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6201   -2.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8524    0.4616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1064   -0.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5563   -0.9312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2479   -0.7603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5019    0.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0482    0.6326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2059    1.4145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0100    1.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4215   -2.5672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2229   -2.7375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2641    2.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5181    3.1492    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 26 27  3  0
 23 26  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  9  1  0
  6 14  1  0
 11 15  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
 17 14  1  6
 21 22  1  0
 22 23  1  0
 15 24  3  0
 24 25  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  26  27
M  SBL   1  1   2
M  SMT   1 CN
M  SBV   1   2   -0.2541   -0.7819
M  END
>  <MOL_ID>
molbank-2022-M1437-s002

>  <DOI>
10.3390/M1437

$$$$

File : molbank-2022-M1437-s002-mod.mol

 27 30  0  0  1  0  0  0  0  0999 V2000
    3.9795   -0.8425   -0.0409 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1327   -1.8542   -0.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8273   -1.6868   -0.0244 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2955   -0.4649   -0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1609    0.6410   -0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5427    0.4150   -0.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0167    1.3813    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3111    1.8409   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0560    2.3013    0.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7736    3.6646    0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5530    4.1091    0.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5795    3.2096    0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4331    1.4736   -0.0328 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8446    4.6151    0.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6130    2.4131    0.5593 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8755    1.2176   -0.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3435    1.0140   -1.4916 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8605    0.8069   -1.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5406    2.0148   -0.8551 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0602    2.1663    0.5242 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7928    3.2309    1.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4725    4.5798    0.5755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7226    5.3944    0.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5078    6.0914    0.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2066    5.6465    1.2755 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7731    6.4698    1.8157 N   0  0  0  0  0  0  0  0  0  0  0  0
 26 27  3  0
 23 26  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  9  1  0
  6 14  1  0
 11 15  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
 17 14  1  0
 21 22  1  0
 22 23  1  0
 15 24  3  0
 24 25  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  26  27
M  SBL   1  1   2
M  SMT   1 CN
M  SBV   1   2   -0.2541   -0.7819
M  END
>  <MOL_ID>
molbank-2022-M1437-s002-mod

>  <DOI>
10.3390/M1437

$$$$

File : molbank-2022-M1436-s002.mol

 50 55  0  0  0  0  0  0  0  0999 V2000
   -4.5987   -3.8970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5987   -4.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8842   -5.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1698   -4.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1698   -3.8970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8842   -3.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4553   -5.1345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7409   -4.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7409   -3.8970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4553   -3.4845    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0264   -5.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3120   -4.7220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3120   -3.8970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0264   -3.4845    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3131   -3.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3131   -5.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4553   -2.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0264   -5.9595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4025   -3.4845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7409   -2.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7409   -1.4220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0264   -1.0095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0264   -0.1845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3120    0.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7409    0.2280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4025   -0.1845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1172    0.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1150    1.0472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7783   -0.2656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8297    1.4597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5962    3.9176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5913    4.7426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8746    5.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1624    4.7344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1673    3.9094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8842    3.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4457    5.1428    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7335    4.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7384    3.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4553    3.4928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0168    5.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3048    4.7176    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3095    3.8926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0264    3.4845    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3131    3.5096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3035    5.1596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0119    5.9595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4025    3.4760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8297    2.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4614    2.7294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  2  0
  1 15  1  0
  2 16  1  0
 10 17  1  0
 11 18  2  0
 13 19  2  0
 17 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 28 30  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 31  1  0
 34 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 35  1  0
 38 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 39  2  0
 31 45  1  0
 32 46  1  0
 41 47  2  0
 43 48  2  0
 30 49  2  0
 49 50  1  0
 50 40  1  0
M  END
>  <MOL_ID>
molbank-2022-M1436-s002

>  <DOI>
10.3390/M1436

$$$$

File : molbank-2022-M1436-s002-mod.mol

 50 55  0  0  0  0  0  0  0  0999 V2000
   -2.0917    1.7880    1.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7181    1.5718    1.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0023    1.7997    2.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6548    2.2545    3.5467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0517    2.4685    3.5152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7578    2.2273    2.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0512    2.4790    4.6629 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5377    2.9016    5.7523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9905    3.1391    5.7727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7135    2.9133    4.6401 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2089    3.1599    7.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5035    3.5944    8.0690 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8285    3.7824    7.9910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5485    3.5666    6.8930 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8592    1.5341   -0.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0127    1.0858    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1612    3.1369    4.6183 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4106    2.9886    7.0718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4095    4.1756    8.9873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4437    4.5587    4.2061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2146    4.7957    3.2121 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4773    6.1175    2.8289 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2890    6.3671    1.7824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5715    7.7888    1.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7922    5.4474    1.1723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5142    7.7928    0.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7967    9.2145   -0.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6084    9.4641   -1.2936 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2935   10.1342    0.3631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8710   10.7859   -1.6767 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7629   11.7792   -6.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4379   11.9464   -7.4531 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1852   12.3321   -7.8235 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2025   12.5661   -6.8418 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5347   12.3957   -5.4785 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8230   12.0007   -5.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9712   12.9457   -7.2084 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0455   13.1676   -6.3105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3410   13.0087   -4.8770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5904   12.6182   -4.4987 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6748   13.5879   -6.6774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7991   13.7890   -5.6655 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1607   13.6142   -4.3865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3774   13.2382   -4.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1564   11.3521   -5.7279 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4839   11.6984   -8.5092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3493   13.7454   -7.8381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3233   13.8122   -3.5237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6420   11.0229   -2.6707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9245   12.4447   -3.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  2  0
  1 15  1  0
  2 16  1  0
 10 17  1  0
 11 18  2  0
 13 19  2  0
 17 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 28 30  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 31  1  0
 34 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 35  1  0
 38 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 39  2  0
 31 45  1  0
 32 46  1  0
 41 47  2  0
 43 48  2  0
 30 49  2  0
 49 50  1  0
 50 40  1  0
M  END
>  <MOL_ID>
molbank-2022-M1436-s002-mod

>  <DOI>
10.3390/M1436

$$$$

File : molbank-2022-M1435-s002.mol

 37 44  0  0  0  0  0  0  0  0999 V2000
   -0.3100   -0.4828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4863   -0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1024    0.2316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8988    0.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7140    0.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4301    0.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7739   -0.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0864   -0.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5187   -0.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8624   -1.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3898   -1.5945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6020   -1.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3702    1.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9850    1.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6511    1.0132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0460    0.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4822    1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0738   -0.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2834   -0.4801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6959    0.2343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2834   -1.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6959   -0.5907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5725    1.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4428    2.0997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0218   -1.8314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8709   -2.0195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2793   -0.0073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2791    0.8169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8624    1.4003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6489    2.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8520    2.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2686    1.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7512   -0.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1637   -1.6962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7512   -2.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0738   -2.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4863   -1.6962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2 19  1  0
  1  3  2  0
  3  4  1  0
 20  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  1  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  8  1  0
  5 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16  6  1  0
  4 17  1  0
  2 18  1  0
 19 20  1  0
 20 22  1  0
 19 21  1  0
  2 23  1  0
  4 23  1  0
 23 24  2  0
 21 25  1  0
 22 25  1  0
 21 26  2  0
 22 27  2  0
 17 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 17  1  0
 18 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 18  1  0
M  END
>  <MOL_ID>
molbank-2022-M1435-s002

>  <DOI>
10.3390/M1435

$$$$

File : molbank-2022-M1435-s002-mod.mol

 37 44  0  0  0  0  0  0  0  0999 V2000
    0.5959    7.5894   -0.7870 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573    7.4716    0.7214 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4678    6.3480   -1.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1515    5.3874   -0.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6188    6.1198   -2.7010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9119    7.2006   -3.5637 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0572    8.5418   -2.9902 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8951    8.7066   -1.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3492    9.6491   -3.7891 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4786   10.8821   -3.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3234   11.0482   -1.8451 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0365    9.9860   -1.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4812    4.8332   -3.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6264    4.6432   -4.5844 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9130    5.7089   -5.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0558    6.9734   -4.9336 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4460    3.9311   -0.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9043    8.5915    1.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1730    7.1965    0.8538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3173    5.7311    0.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4974    7.0078    2.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7029    4.8706    1.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9454    6.0625    0.9793 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7392    5.6407    1.7857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7941    5.6308    2.5086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4960    7.8830    3.1510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8981    3.6790    1.3753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5878    3.0530   -0.6847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3178    1.7171   -0.9159 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9862    1.2596   -0.8814 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0196    2.1367   -0.6100 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7499    3.4734   -0.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2592    8.6588    1.8343 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7610    9.6863    2.6111 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9079   10.6462    3.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5530   10.5792    2.8562 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0519    9.5547    2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2 19  1  0
  1  3  2  0
  3  4  1  0
 20  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  1  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  8  1  0
  5 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16  6  1  0
  4 17  1  0
  2 18  1  0
 19 20  1  0
 20 22  1  0
 19 21  1  0
  2 23  1  0
  4 23  1  0
 23 24  2  0
 21 25  1  0
 22 25  1  0
 21 26  2  0
 22 27  2  0
 17 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 17  1  0
 18 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 18  1  0
M  END
>  <MOL_ID>
molbank-2022-M1435-s002-mod

>  <DOI>
10.3390/M1435

$$$$

File : molbank-2022-M1434-s002.mol

 25 27  0  0  0  0  0  0  0  0999 V2000
   -3.2147   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2147   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4997   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7875   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7875   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4997   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0725   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0725   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575    0.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575   -1.6500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0725   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7847   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4997   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7847   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2147   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0725    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0725   -0.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7847    0.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7847    0.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0725    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575    0.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0725    2.0624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  9 11  1  0
  8 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 15 17  1  0
 10 18  2  0
 11 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 11  1  0
 22 24  1  0
 24 25  1  0
M  END
>  <MOL_ID>
molbank-2022-M1434-s002

>  <DOI>
10.3390/M1434

$$$$

File : molbank-2022-M1434-s002-mod.mol

 25 27  0  0  0  0  0  0  0  0999 V2000
    0.0794    0.1822   -0.9096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0161    1.4639   -0.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1470    2.0861    0.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3757    1.4220    0.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4363    0.1174   -0.4912 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2783   -0.4936   -0.9693 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5112    1.9989    0.5093 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6632    1.3767    0.4630 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8090    0.1148   -0.0439 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7406   -0.5575   -0.5311 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0743   -0.4861   -0.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0904    2.2034    1.0828 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3451    3.7679    1.6054 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4100    4.6626    2.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0862    5.8827    2.6417 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5553    4.2815    2.2402 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1630    6.6898    3.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8558   -1.6811   -0.9852 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9096   -0.3199   -1.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1576   -0.9125   -1.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5781   -1.6712   -0.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7478   -1.8400    1.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4970   -1.2435    1.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1628   -2.5862    2.0607 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4652   -3.1675    1.9730 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  9 11  1  0
  8 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 15 17  1  0
 10 18  2  0
 11 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 11  1  0
 22 24  1  0
 24 25  1  0
M  END
>  <MOL_ID>
molbank-2022-M1434-s002-mod

>  <DOI>
10.3390/M1434

$$$$

File : molbank-2022-M1433-s002.mol

 35 36  0  0  0  0  0  0  0  0999 V2000
   22.9452   -6.3214    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   23.8566   -7.2328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.7680   -6.3214    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   23.8566   -5.4100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.8331   -7.4407    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   26.7236   -4.6088    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
   25.4490   -5.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8566   -4.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8566   -4.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8566   -4.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8566   -4.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8566   -8.5218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8566   -8.5218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8566   -8.5218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8566   -8.5218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9218   -5.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9218   -5.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9218   -5.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9218   -5.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9218   -5.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9218   -5.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9128   -7.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9128   -7.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9128   -7.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9128   -7.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9128   -7.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9128   -7.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6565   -3.6759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6565   -3.6759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.6991   -3.6759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6991   -3.6759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.0621   -6.1549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0621   -6.1549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.0560   -5.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0560   -5.1304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  1  1  0
  4  8  1  0
  3  5  1  6
  2 12  1  0
  1 16  1  1
  1 22  1  6
  7  6  9  0
  6 28  1  0
  6 30  1  0
  6 32  1  1
  6 34  1  6
  8  9  1  0
  8 10  1  0
  8 11  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
 20 21  2  0
 19 20  1  0
 18 19  2  0
 17 18  1  0
 16 17  2  0
 16 21  1  0
 26 27  2  0
 25 26  1  0
 24 25  2  0
 23 24  1  0
 22 23  2  0
 22 27  1  0
 28 29  2  0
 30 31  2  0
 32 33  2  0
 34 35  2  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4   8   9  10  11
M  SBL   1  1   5
M  SMT   1 ^tBu
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  4  12  13  14  15
M  SBL   2  1   7
M  SMT   2 ^tBu
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  6  16  17  18  19  20  21
M  SBL   3  1   8
M  SMT   3 ^Ph
M  STY  1   4 SUP
M  SLB  1   4   4
M  SAL   4  6  22  23  24  25  26  27
M  SBL   4  1   9
M  SMT   4 ^Ph
M  STY  1   5 SUP
M  SLB  1   5   5
M  SAL   5  2  28  29
M  SBL   5  1  11
M  SMT   5 ^CO
M  STY  1   6 SUP
M  SLB  1   6   6
M  SAL   6  2  30  31
M  SBL   6  1  12
M  SMT   6 ^CO
M  STY  1   7 SUP
M  SLB  1   7   7
M  SAL   7  2  32  33
M  SBL   7  1  13
M  SMT   7 ^CO
M  STY  1   8 SUP
M  SLB  1   8   8
M  SAL   8  2  34  35
M  SBL   8  1  14
M  SMT   8 ^CO
M  END
>  <MOL_ID>
molbank-2022-M1433-s002

>  <DOI>
10.3390/M1433

$$$$

File : molbank-2022-M1433-s002-mod.mol

 35 36  0  0  0  0  0  0  0  0999 V2000
   22.9452   -6.3214    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   23.8566   -7.2328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.7680   -6.3214    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   23.8566   -5.4100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.8331   -7.4407    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   26.7236   -4.6088    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
   25.4490   -5.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8566   -4.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8566   -4.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8566   -4.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8566   -4.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8566   -8.5218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8566   -8.5218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8566   -8.5218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8566   -8.5218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9218   -5.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9218   -5.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9218   -5.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9218   -5.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9218   -5.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9218   -5.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9128   -7.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9128   -7.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9128   -7.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9128   -7.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9128   -7.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9128   -7.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6565   -3.6759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6565   -3.6759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.6991   -3.6759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6991   -3.6759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.0621   -6.1549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0621   -6.1549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.0560   -5.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0560   -5.1304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  1  1  0
  4  8  1  0
  3  5  1  6
  2 12  1  0
  1 16  1  1
  1 22  1  6
  7  6  9  0
  6 28  1  0
  6 30  1  0
  6 32  1  1
  6 34  1  6
  8  9  1  0
  8 10  1  0
  8 11  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
 20 21  2  0
 19 20  1  0
 18 19  2  0
 17 18  1  0
 16 17  2  0
 16 21  1  0
 26 27  2  0
 25 26  1  0
 24 25  2  0
 23 24  1  0
 22 23  2  0
 22 27  1  0
 28 29  2  0
 30 31  2  0
 32 33  2  0
 34 35  2  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4   8   9  10  11
M  SBL   1  1   5
M  SMT   1 ^tBu
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  4  12  13  14  15
M  SBL   2  1   7
M  SMT   2 ^tBu
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  6  16  17  18  19  20  21
M  SBL   3  1   8
M  SMT   3 ^Ph
M  STY  1   4 SUP
M  SLB  1   4   4
M  SAL   4  6  22  23  24  25  26  27
M  SBL   4  1   9
M  SMT   4 ^Ph
M  STY  1   5 SUP
M  SLB  1   5   5
M  SAL   5  2  28  29
M  SBL   5  1  11
M  SMT   5 ^CO
M  STY  1   6 SUP
M  SLB  1   6   6
M  SAL   6  2  30  31
M  SBL   6  1  12
M  SMT   6 ^CO
M  STY  1   7 SUP
M  SLB  1   7   7
M  SAL   7  2  32  33
M  SBL   7  1  13
M  SMT   7 ^CO
M  STY  1   8 SUP
M  SLB  1   8   8
M  SAL   8  2  34  35
M  SBL   8  1  14
M  SMT   8 ^CO
M  END
>  <MOL_ID>
molbank-2022-M1433-s002-mod

>  <DOI>
10.3390/M1433

$$$$

File : molbank-2022-M1432-s002.mol

 20 23  0  0  0  0  0  0  0  0999 V2000
   22.4948  -14.0585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4948  -14.7711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1119  -15.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7290  -14.7711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7290  -14.0585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1119  -13.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3461  -13.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9632  -14.0585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9632  -14.7711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3461  -15.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5803  -13.7022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5803  -12.9897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.9632  -12.6334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.3461  -12.9897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1974  -12.6334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1974  -12.6334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1974  -12.6334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1974  -12.6334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1974  -12.6334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1974  -12.6334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  5  1  0
  8  7  2  0
  9  8  1  0
 10  9  2  0
  4 10  1  0
  8 11  1  0
 11 12  1  0
 13 12  1  0
 14 13  2  0
  7 14  1  0
 12 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 15 20  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  6  15  16  17  18  19  20
M  SBL   1  1  17
M  SMT   1 ^Ph
M  END
>  <MOL_ID>
molbank-2022-M1432-s002

>  <DOI>
10.3390/M1432

$$$$

File : molbank-2022-M1432-s002-mod.mol

 20 23  0  0  0  0  0  0  0  0999 V2000
   -0.0164    1.3580    0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1687    2.0909    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3782    1.4668   -0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4368    0.0622   -0.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2289   -0.6824   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2917   -2.0933   -0.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5323   -2.7265   -0.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7043   -1.9782   -0.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6677   -0.6136   -0.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5806   -4.0887   -0.0527 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4527   -4.6942    0.5619 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1719   -4.1806    0.2922 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629   -2.9097    0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6123   -5.7772    1.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5008   -6.3643    2.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6643   -7.4402    2.8640 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9304   -7.9352    3.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0381   -7.3548    2.5289 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8838   -6.2823    1.6741 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  5  1  0
  8  7  2  0
  9  8  1  0
 10  9  2  0
  4 10  1  0
  8 11  1  0
 11 12  1  0
 13 12  1  0
 14 13  2  0
  7 14  1  0
 12 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 15 20  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  6  15  16  17  18  19  20
M  SBL   1  1  17
M  SMT   1 ^Ph
M  END
>  <MOL_ID>
molbank-2022-M1432-s002-mod

>  <DOI>
10.3390/M1432

$$$$

File : molbank-2022-M1431-s002.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 3.002199 -4.632500 0.000000 0 HCOUNT=1
M  V30 2 C 3.677700 -4.242499 0.000000 0 HCOUNT=1
M  V30 3 C 4.353199 -4.632500 0.000000 0
M  V30 4 C 5.028699 -4.242499 0.000000 0 HCOUNT=1
M  V30 5 C 5.704199 -4.632500 0.000000 0
M  V30 6 C 6.379700 -4.242499 0.000000 0
M  V30 7 C 7.055200 -4.632500 0.000000 0
M  V30 8 C 7.730699 -4.242499 0.000000 0 HCOUNT=1
M  V30 9 C 8.406200 -4.632500 0.000000 0 HCOUNT=1
M  V30 10 C 8.406200 -5.412499 0.000000 0
M  V30 11 C 7.730699 -5.802499 0.000000 0 HCOUNT=1
M  V30 12 C 7.055200 -5.412499 0.000000 0
M  V30 13 N 6.379700 -5.802499 0.000000 0 CHG=1
M  V30 14 C 5.704199 -5.412499 0.000000 0
M  V30 15 C 5.028699 -5.802499 0.000000 0 HCOUNT=1
M  V30 16 C 4.353199 -5.412499 0.000000 0
M  V30 17 C 3.677700 -5.802499 0.000000 0 HCOUNT=1
M  V30 18 C 3.002199 -5.412499 0.000000 0 HCOUNT=1
M  V30 19 C 6.380000 -6.582499 0.000000 0 HCOUNT=3
M  V30 20 O 9.081800 -5.802299 0.000000 0
M  V30 21 C 9.757200 -5.412000 0.000000 0 HCOUNT=3
M  V30 22 C 6.379300 -3.462500 0.000000 0
M  V30 23 C 5.703700 -3.072799 0.000000 0 HCOUNT=1
M  V30 24 C 5.703400 -2.292799 0.000000 0 HCOUNT=1
M  V30 25 C 6.378699 -1.902500 0.000000 0 HCOUNT=1
M  V30 26 C 7.054399 -2.292299 0.000000 0 HCOUNT=1
M  V30 27 C 7.054699 -3.072299 0.000000 0 HCOUNT=1
M  V30 28 I 10.433400 -4.722700 0.000000 0 CHG=-1
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 3 4
M  V30 4 2 4 5
M  V30 5 1 5 6
M  V30 6 2 6 7
M  V30 7 1 7 8
M  V30 8 2 8 9
M  V30 9 1 9 10
M  V30 10 2 10 11
M  V30 11 1 11 12
M  V30 12 2 12 13
M  V30 13 1 13 14
M  V30 14 2 14 15
M  V30 15 1 15 16
M  V30 16 2 16 17
M  V30 17 1 17 18
M  V30 18 2 18 1
M  V30 19 1 3 16
M  V30 20 1 5 14
M  V30 21 1 13 19
M  V30 22 1 7 12
M  V30 23 1 10 20
M  V30 24 1 20 21
M  V30 25 1 6 22
M  V30 26 1 22 23
M  V30 27 2 23 24
M  V30 28 1 24 25
M  V30 29 2 25 26
M  V30 30 1 26 27
M  V30 31 2 27 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2022-M1431-s002

>  <DOI>
10.3390/M1431

$$$$

File : molbank-2022-M1431-s002-mod.mol

  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C  -1.234737 2.101829 0.031038 0
M  V30 2 C  -1.216001 3.459086 0.033229 0
M  V30 3 C  -0.018623 4.176088 0.025660 0
M  V30 4 C  1.186962 3.552933 0.010322 0
M  V30 5 C  1.242218 2.141853 0.001701 0
M  V30 6 C  -0.016814 1.388703 0.009677 0
M  V30 7 C  2.461051 1.470108 -0.013111 0
M  V30 8 C  2.484956 0.070526 -0.020840 0
M  V30 9 C  1.222434 -0.677800 -0.013227 0
M  V30 10 C  0.002075 -0.004068 0.002017 0
M  V30 11 N  3.656006 -0.573703 -0.034638 0 CHG=1
M  V30 12 C  3.729633 -1.899618 -0.042294 0
M  V30 13 C  2.514484 -2.720494 -0.035414 0
M  V30 14 C  1.255957 -2.095223 -0.021070 0
M  V30 15 C  4.979369 -2.552078 -0.056774 0
M  V30 16 C  5.028999 -3.914596 -0.063462 0
M  V30 17 C  3.864861 -4.692632 -0.057258 0
M  V30 18 C  2.632306 -4.123100 -0.043366 0
M  V30 19 C  0.010078 -2.888007 -0.013910 0
M  V30 20 C  -0.318007 -3.689720 -1.110124 0
M  V30 21 C  -1.483201 -4.427374 -1.096525 0
M  V30 22 C  -2.326620 -4.374805 -0.000519 0
M  V30 23 C  -2.008248 -3.582514 1.088638 0
M  V30 24 C  -0.843295 -2.844322 1.091493 0
M  V30 25 O  6.237867 -4.532637 -0.076961 0
M  V30 26 C  6.235871 -5.961619 -0.084015 0
M  V30 27 C  4.895904 0.206577 -0.041030 0
M  V30 28 I  11.237867 9.176088 6.091493 0 CHG=-1
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 6 1 6 1
M  V30 2 1 2 3
M  V30 3 2 3 4
M  V30 4 1 4 5
M  V30 5 2 5 6
M  V30 10 1 5 7
M  V30 11 1 10 6
M  V30 7 2 7 8
M  V30 8 1 8 9
M  V30 28 1 8 11
M  V30 9 2 9 10
M  V30 14 1 14 9
M  V30 27 2 11 12
M  V30 31 1 11 27
M  V30 12 1 12 13
M  V30 18 1 12 15
M  V30 13 2 13 14
M  V30 19 1 18 13
M  V30 20 1 14 19
M  V30 15 2 15 16
M  V30 16 1 16 17
M  V30 29 1 16 25
M  V30 17 2 17 18
M  V30 25 2 19 20
M  V30 26 1 24 19
M  V30 21 1 20 21
M  V30 22 2 21 22
M  V30 23 1 22 23
M  V30 24 2 23 24
M  V30 30 1 25 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2022-M1431-s002-mod

>  <DOI>
10.3390/M1431

$$$$

File : molbank-2022-M1430-s002.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C -0.855556 1.308825 0.000000 0
M  V30 2 C -0.855556 0.483825 0.000000 0
M  V30 3 C -0.141084 0.071325 0.000000 0
M  V30 4 C 0.573386 0.483825 0.000000 0
M  V30 5 C 0.573386 1.308825 0.000000 0
M  V30 6 C -0.141084 1.721325 0.000000 0
M  V30 7 N 1.358007 0.228887 0.000000 0
M  V30 8 C 1.842931 0.896325 0.000000 0
M  V30 9 C 1.358007 1.563764 0.000000 0
M  V30 10 C 2.663411 0.982561 0.000000 0
M  V30 11 C 2.998969 1.736236 0.000000 0
M  V30 12 C 2.514046 2.403675 0.000000 0
M  V30 13 C 1.693565 2.317440 0.000000 0
M  V30 14 C -0.141084 -0.753675 0.000000 0
M  V30 15 O 0.573386 -1.166175 0.000000 0
M  V30 16 C -0.855556 -1.166175 0.000000 0
M  V30 17 C -1.570027 -0.753675 0.000000 0
M  V30 18 C -2.284498 -1.166175 0.000000 0
M  V30 19 C -2.284498 -1.991175 0.000000 0
M  V30 20 C -1.570027 -2.403675 0.000000 0
M  V30 21 C -0.855556 -1.991175 0.000000 0
M  V30 22 F -2.998969 -2.403675 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 2 3 4
M  V30 4 1 4 5
M  V30 5 2 5 6
M  V30 6 1 6 1
M  V30 7 1 4 7
M  V30 8 1 7 8
M  V30 9 2 8 9
M  V30 10 1 9 5
M  V30 11 1 8 10
M  V30 12 2 10 11
M  V30 13 1 11 12
M  V30 14 2 12 13
M  V30 15 1 13 9
M  V30 16 1 3 14
M  V30 17 2 14 15
M  V30 18 1 14 16
M  V30 19 2 16 17
M  V30 20 1 17 18
M  V30 21 2 18 19
M  V30 22 1 19 20
M  V30 23 2 20 21
M  V30 24 1 21 16
M  V30 25 1 19 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2022-M1430-s002

>  <DOI>
10.3390/M1430

$$$$

File : molbank-2022-M1430-s002-mod.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C  -1.070506 2.300016 0.126559 0
M  V30 2 C  0.019328 1.454325 0.070317 0
M  V30 3 C  1.314903 1.972927 0.050361 0
M  V30 4 C  1.508395 3.365370 0.093721 0
M  V30 5 C  0.389786 4.209408 0.156496 0
M  V30 6 C  -0.892900 3.669536 0.175352 0
M  V30 7 N  2.643398 4.143535 0.087634 0
M  V30 8 C  2.308580 5.484910 0.144750 0
M  V30 9 C  0.910530 5.588955 0.189728 0
M  V30 10 C  3.078921 6.643565 0.162773 0
M  V30 11 C  2.467773 7.877384 0.223856 0
M  V30 12 C  1.085724 7.978221 0.268728 0
M  V30 13 C  0.305892 6.841849 0.251751 0
M  V30 14 C  2.474566 1.065949 -0.016312 0
M  V30 15 O  2.821784 0.449115 0.972675 0
M  V30 16 C  3.215011 0.906090 -1.283996 0
M  V30 17 C  4.380107 0.135733 -1.323248 0
M  V30 18 C  5.066744 -0.010366 -2.509113 0
M  V30 19 C  4.603163 0.605072 -3.662218 0
M  V30 20 C  3.447374 1.370826 -3.629149 0
M  V30 21 C  2.749960 1.519876 -2.449943 0
M  V30 22 F  5.279807 0.457719 -4.822235 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 6 1 6 1
M  V30 2 1 2 3
M  V30 3 2 3 4
M  V30 16 1 3 14
M  V30 4 1 4 5
M  V30 7 1 4 7
M  V30 5 2 5 6
M  V30 10 1 9 5
M  V30 8 1 7 8
M  V30 9 2 8 9
M  V30 11 1 8 10
M  V30 15 1 13 9
M  V30 12 2 10 11
M  V30 13 1 11 12
M  V30 14 2 12 13
M  V30 17 2 14 15
M  V30 18 1 14 16
M  V30 19 2 16 17
M  V30 24 1 21 16
M  V30 20 1 17 18
M  V30 21 2 18 19
M  V30 22 1 19 20
M  V30 25 1 19 22
M  V30 23 2 20 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2022-M1430-s002-mod

>  <DOI>
10.3390/M1430

$$$$

File : molbank-2022-M1429-s002.mol

 28 35  0  0  0  0  0  0  0  0999 V2000
   14.3983   -2.5907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9858   -3.2527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3530   -3.9408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8673   -3.1764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0165   -3.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0569   -2.8679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8366   -2.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6469   -3.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7962   -3.5612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2062   -3.2263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4062   -4.2367    0.0000 Os  0  0  0  0  0  0  0  0  0  0  0  0
   13.1596   -4.4386    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.7962   -4.9122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7307   -4.6747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6491   -5.2422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9392   -5.7311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4789   -5.6248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8862   -5.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4962   -4.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0181   -4.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5719   -4.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7341   -5.7567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0586   -6.1467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0044   -4.9844    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.6534   -4.9844    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.3292   -6.1544    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.3289   -5.3744    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
   15.3287   -4.5944    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0
  7 10  1  0
 10  9  1  0
  9  5  1  0
  5  8  1  0
  8  6  1  0
 10  2  1  0
  2  1  1  0
  2  3  1  0
  8  4  1  0
  5 11  1  0
  6 11  1  0
  7 11  1  0
  8 11  1  0
  9 11  1  0
 10 11  1  0
 11 12  1  0
 11 14  1  0
 11 13  1  0
 21 22  1  0
 23 17  1  0
 17 13  1  0
 14 15  1  0
 15 18  1  0
 19 20  1  0
 15 16  1  0
 16 17  1  0
 18 19  2  0
 20 14  2  0
 13 21  2  0
 22 23  2  0
 27 24  1  0
 27 25  1  0
 27 26  1  0
 27 28  1  0
M  CHG  2  11   1  27  -1
M  END
>  <MOL_ID>
molbank-2022-M1429-s002

>  <DOI>
10.3390/M1429

$$$$

File : molbank-2022-M1429-s002-mod.mol

 28 35  0  0  0  0  0  0  0  0999 V2000
   14.3983   -2.5907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9858   -3.2527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3530   -3.9408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8673   -3.1764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0165   -3.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0569   -2.8679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8366   -2.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6469   -3.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7962   -3.5612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2062   -3.2263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4062   -4.2367    0.0000 Os  0  0  0  0  0  0  0  0  0  0  0  0
   13.1596   -4.4386    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.7962   -4.9122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7307   -4.6747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6491   -5.2422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9392   -5.7311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4789   -5.6248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8862   -5.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4962   -4.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0181   -4.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5719   -4.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7341   -5.7567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0586   -6.1467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0044   -4.9844    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.6534   -4.9844    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.3292   -6.1544    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.3289   -5.3744    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
   15.3287   -4.5944    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0
  7 10  1  0
 10  9  1  0
  9  5  1  0
  5  8  1  0
  8  6  1  0
 10  2  1  0
  2  1  1  0
  2  3  1  0
  8  4  1  0
  5 11  1  0
  6 11  1  0
  7 11  1  0
  8 11  1  0
  9 11  1  0
 10 11  1  0
 11 12  1  0
 11 14  1  0
 11 13  1  0
 21 22  1  0
 23 17  1  0
 17 13  1  0
 14 15  1  0
 15 18  1  0
 19 20  1  0
 15 16  1  0
 16 17  1  0
 18 19  2  0
 20 14  2  0
 13 21  2  0
 22 23  2  0
 27 24  1  0
 27 25  1  0
 27 26  1  0
 27 28  1  0
M  CHG  2  11   1  27  -1
M  END
>  <MOL_ID>
molbank-2022-M1429-s002-mod

>  <DOI>
10.3390/M1429

$$$$

File : molbank-2022-M1428-s002.mol

 35 42  0  0  0  0  0  0  0  0999 V2000
   -0.7145    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4991   -0.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9840    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4991    0.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6674    2.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    2.9195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    2.9195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674    2.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674   -2.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -2.9195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -2.9195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6674   -2.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9645    3.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7715    3.3611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0264    2.5765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4744    1.9634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4744    1.9634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0264    2.5765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7715    3.3611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9645    3.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9645   -3.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7715   -3.3611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0264   -2.5765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4744   -1.9634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4744   -1.9634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0264   -2.5765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7715   -3.3611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9645   -3.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  2  0
  4  7  2  0
  7  8  1  0
  8  9  1  0
  9  5  2  0
  3 10  1  0
  6 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 11  1  0
 10 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 10  1  0
 14 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 15  1  0
 12 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 13  1  0
 18 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 19  1  0
 16 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 17  1  0
M  END
>  <MOL_ID>
molbank-2022-M1428-s002

>  <DOI>
10.3390/M1428

$$$$

File : molbank-2022-M1428-s002-mod.mol

 35 42  0  0  0  0  0  0  0  0999 V2000
    3.2574   -2.7135   -0.1079 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5472   -3.9569   -0.1006 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7684   -4.4473   -0.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8929   -3.5188    0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5551   -2.0684   -0.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1363   -1.7332   -0.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1932   -3.5113    0.0600 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5847   -2.3594    0.0778 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7246   -1.4995    0.0403 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9816   -5.8210   -0.0381 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7206   -0.4068   -0.0919 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1729    0.5771    0.7724 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5293    1.7805    0.4481 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6348    1.4850   -0.6871 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7948    0.1220   -0.9766 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8923   -6.4871   -0.8421 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8219   -7.8569   -0.5488 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7977   -8.0088    0.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3181   -6.7205    0.7807 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7514    2.2578   -1.4366 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0361    1.6789   -2.4630 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1934    0.3319   -2.7507 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0641   -0.4444   -2.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0874    0.5542    1.8207 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3534    1.7059    2.5297 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7165    2.8946    2.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076    2.9370    1.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2890   -9.1069    1.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3182   -8.9224    2.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8406   -7.6502    2.4265 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3331   -6.5553    1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7871   -6.0431   -1.8106 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5929   -6.9455   -2.4712 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5216   -8.2991   -2.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6417   -8.7580   -1.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  2  0
  4  7  2  0
  7  8  1  0
  8  9  1  0
  9  5  2  0
  3 10  1  0
  6 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 11  1  0
 10 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 10  1  0
 14 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 15  1  0
 12 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 13  1  0
 18 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 19  1  0
 16 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 17  1  0
M  END
>  <MOL_ID>
molbank-2022-M1428-s002-mod

>  <DOI>
10.3390/M1428

$$$$

File : molbank-2022-M1427-s003.mol

 16 17  0  0  0  0  0  0  0  0999 V2000
    0.2766   -1.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9886   -1.4387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9886   -0.6166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2766   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4354   -0.6166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2173   -0.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4354   -1.4387    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2173   -1.6928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7006   -1.0277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2766    0.6166    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1345    1.3286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5456    0.6166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9886    1.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7006    1.4387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7006    0.6166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9886    1.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  1  7  1  0
  7  8  1  0
  8  9  2  0
  5  7  1  0
  6  9  1  0
  4 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
M  END
>  <MOL_ID>
molbank-2022-M1427-s003

>  <DOI>
10.3390/M1427

$$$$

File : molbank-2022-M1427-s003-mod.mol

 16 17  0  0  0  0  0  0  0  0999 V2000
    3.4270   -0.0900   -2.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2221   -1.0061   -2.6884 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9956   -0.4434   -1.9642 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1968   -0.5844   -0.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5682   -0.0637   -0.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0629    0.2723    1.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5572    0.1547   -1.0097 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5813    0.5975   -0.3761 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3222    0.6796    0.8835 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0955    0.4097    0.4524 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0833    2.1622   -0.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2787    0.4051    2.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7740   -0.3440    0.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2008   -0.0938   -1.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7087   -1.8504    0.4201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7911    0.2933    1.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  1  7  1  0
  7  8  1  0
  8  9  2  0
  5  7  1  0
  6  9  1  0
  4 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
M  END
>  <MOL_ID>
molbank-2022-M1427-s003-mod

>  <DOI>
10.3390/M1427

$$$$

File : molbank-2022-M1427-s002.mol

 24 24  0  0  0  0  0  0  0  0999 V2000
   -4.1985   -1.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4865   -1.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7745   -0.6152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -1.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3505   -0.6152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6385   -1.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0735   -0.6152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7745    0.2070    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9524    0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3634    0.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4865    0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1985    0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1985    1.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4865    1.4402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8985   -0.6152    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8985    0.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8985   -1.4402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7235   -0.6152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1360   -1.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9610   -1.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3735   -0.6152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9610    0.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1360    0.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1985   -0.6152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
  8  3  1  0
  7 15  1  0
 15 16  2  0
 15 17  2  0
 15 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 21 24  1  0
M  END
>  <MOL_ID>
molbank-2022-M1427-s002

>  <DOI>
10.3390/M1427

$$$$

File : molbank-2022-M1427-s002-mod.mol

 24 24  0  0  0  0  0  0  0  0999 V2000
   -2.5741   -5.0846    0.3370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7118   -3.9305    0.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8844   -2.4834   -0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5125   -1.8216   -0.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8234   -2.3449   -1.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4917   -1.5923   -1.6537 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1353   -2.0811   -2.8323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7783   -1.7490    1.4244 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -2.9070   -2.2390    2.9964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7917    0.1079    1.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5302   -2.3816    1.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5193   -3.9067    1.5853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2644   -1.7785    2.6616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2459   -1.9793    0.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4603   -1.3993   -3.1420 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8544   -1.8543   -4.4292 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2891   -0.0254   -2.8221 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6498   -2.0303   -2.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3871   -3.1538   -2.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206   -3.6486   -1.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5167   -3.0199   -0.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7790   -1.8967    0.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8496   -1.3985   -0.7923 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5343   -3.5593    0.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
  8  3  1  0
  7 15  1  0
 15 16  2  0
 15 17  2  0
 15 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 21 24  1  0
M  END
>  <MOL_ID>
molbank-2022-M1427-s002-mod

>  <DOI>
10.3390/M1427

$$$$

File : molbank-2022-M1426-s013.mol

 81 80  0  0  0  0  0  0  0  0999 V2000
  -12.2448    1.7335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2448    0.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5303    0.4960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8159    0.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8159    1.7335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5303    2.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9568    0.4974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5303    2.9681    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  -10.1014    0.4960    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  -10.1039    2.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3919    1.7335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4265    2.1952    0.0000 R2  0  0  0  0  0  0  0  0  0  0  0  0
   -6.7120    2.6077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9976    2.1952    0.0000 R1  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7214    2.0641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7214    1.2391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0070    0.8266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2925    1.2391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2925    2.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0070    2.4766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4334    0.8281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0070    3.2988    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5780    0.8266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5805    2.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1315    2.0641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1365    1.2391    0.0000 R1  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5780    0.0016    0.0000 R2  0  0  0  0  0  0  0  0  0  0  0  0
    3.5893    3.2942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5893    2.4692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3038    2.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0183    2.4692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0183    3.2942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3038    3.7067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8748    3.7067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1604    3.2942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8748    4.5317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2460    1.9881    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2460    1.1631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9605    0.7506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6749    1.1631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6749    1.9881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9605    2.4006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5340    0.7520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9605    3.2227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3894    0.7506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3869    2.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0989    1.9881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1039    1.1631    0.0000 R1  0  0  0  0  0  0  0  0  0  0  0  0
    9.3894   -0.0744    0.0000 R2  0  0  0  0  0  0  0  0  0  0  0  0
   10.8134    2.4006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8134    3.2256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5278    1.9881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5278    1.1631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2423    0.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9568    1.1631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9568    1.9881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2423    2.4006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6749    3.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3894    3.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0366   -3.1811    0.0000 R2  0  0  0  0  0  0  0  0  0  0  0  0
   -6.4772   -2.8581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9177   -3.1811    0.0000 R1  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5688   -1.9962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1282   -1.6732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6876   -1.9962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6876   -2.6422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1282   -2.9652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1282   -3.6112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6876   -3.9342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2471   -3.6112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2471   -2.9652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3462   -2.5943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3462   -3.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7867   -3.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2273   -3.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2273   -2.5943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7867   -2.2713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7867   -1.6253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2273   -1.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7867   -4.2092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2281   -4.5317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  2  7  1  0
  6  8  1  0
  4  9  1  0
  5 10  1  0
 10 11  2  0
 12 13  1  0
 13 14  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 15  2  0
 16 21  1  0
 20 22  1  0
 18 23  1  0
 19 24  1  0
 24 25  2  0
 23 26  1  0
 23 27  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 28  1  0
 28 34  1  0
 34 35  1  0
 34 36  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 37  2  0
 38 43  1  0
 42 44  1  0
 40 45  1  0
 41 46  1  0
 46 47  2  0
 45 48  1  0
 45 49  1  0
 47 50  1  0
 50 51  2  0
 50 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  2  0
 57 52  1  0
 44 58  1  0
 58 59  1  0
 60 61  1  0
 61 62  1  0
 64 63  1  0
 65 64  1  0
 66 65  1  0
 66 71  1  0
 67 66  2  0
 68 67  1  0
 69 68  2  0
 70 69  1  0
 71 70  2  0
 72 73  2  0
 73 74  1  0
 74 75  2  0
 75 76  1  0
 76 77  2  0
 77 72  1  0
 77 78  1  0
 78 79  1  0
 80 81  1  0
 74 80  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  80  81
M  SBL   1  1  80
M  SMT   1 OCH3
M  SBV   1 80  -13.8247    9.0843
M  END
>  <MOL_ID>
molbank-2022-M1426-s013

>  <DOI>
10.3390/M1426

$$$$

File : molbank-2022-M1426-s013-mod.mol

 81 80  0  0  0  0  0  0  0  0999 V2000
   -0.0159    1.3227    0.0093 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1363   -0.6927   -0.0125 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3045   -0.0770   -0.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3330    1.3287   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1072    2.0173    0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1944   -0.6882    0.0102 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0708    3.7528    0.0114 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7816   -0.9888   -0.0399 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6058    2.0565   -0.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6110    3.2696   -0.0153 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9750    9.3094    6.1523 R2  0  0  0  0  0  0  0  0  0  0  0  0
    9.5821    8.7528    6.1626 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7816    9.2859    5.0114 R1  0  0  0  0  0  0  0  0  0  0  0  0
   17.4312   18.3501   11.9656 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5479   18.9993   11.6575 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7266   18.3956   11.6182 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8371   17.0995   11.8842 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6702   16.3697   12.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4457   17.0581   12.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4793   20.3467   11.3749 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9750   16.2246   12.6341 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   21.0650   16.4768   11.8414 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7367   14.9403   12.5136 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7152   14.3094   12.6912 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6459   16.3387   13.2175 R1  0  0  0  0  0  0  0  0  0  0  0  0
   20.9678   15.1427   11.1626 R2  0  0  0  0  0  0  0  0  0  0  0  0
   27.9810   28.1165   18.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1994   27.4301   18.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2098   26.0513   18.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0185   25.3467   18.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8086   26.0187   18.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7816   27.3972   18.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9610   29.5880   18.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6459   30.3236   18.2644 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0028   30.2085   18.2426 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.3459   43.9812   27.3181 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.4129   43.6481   26.4360 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5976   42.6893   25.5397 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.7411   42.0165   25.4841 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.7632   42.3326   26.4079 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.5175   43.3614   27.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2098   44.3229   26.4517 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.4616   43.7093   28.2463 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.9263   41.0239   24.5450 N   0  0  0  0  0  0  0  0  0  0  0  0
   39.0388   41.6191   26.3924 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.0572   40.2615   26.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4809   39.6930   25.0745 R1  0  0  0  0  0  0  0  0  0  0  0  0
   36.2197   41.3567   23.2644 R2  0  0  0  0  0  0  0  0  0  0  0  0
   40.2896   39.5722   26.3708 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.3362   40.1956   26.3638 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.3097   38.0925   26.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.5260   37.4082   26.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.5378   36.0287   26.3418 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.3472   35.3236   26.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.1380   35.9961   26.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.1124   37.3753   26.3713 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.1323   44.7610   29.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.3138   45.0116   30.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
   48.7311   50.5682   36.2360 R2  0  0  0  0  0  0  0  0  0  0  0  0
   47.3382   50.0116   36.2463 N   0  0  0  0  0  0  0  0  0  0  0  0
   46.5378   50.5447   35.0951 R1  0  0  0  0  0  0  0  0  0  0  0  0
   55.8080   55.6953   41.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
   55.0919   56.1887   42.5051 C   0  0  0  0  0  0  0  0  0  0  0  0
   55.8004   55.7034   43.6919 N   0  0  0  0  0  0  0  0  0  0  0  0
   55.3309   56.0275   44.9668 C   0  0  0  0  0  0  0  0  0  0  0  0
   54.1954   56.8146   45.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
   53.7311   57.1292   46.3732 C   0  0  0  0  0  0  0  0  0  0  0  0
   54.4011   56.6703   47.4925 C   0  0  0  0  0  0  0  0  0  0  0  0
   55.5347   55.8909   47.3524 C   0  0  0  0  0  0  0  0  0  0  0  0
   56.0015   55.5682   46.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
   64.6003   62.1292   52.5233 C   0  0  0  0  0  0  0  0  0  0  0  0
   63.3951   62.8037   52.5327 C   0  0  0  0  0  0  0  0  0  0  0  0
   63.3761   64.1905   52.5451 C   0  0  0  0  0  0  0  0  0  0  0  0
   64.5671   64.9013   52.5376 C   0  0  0  0  0  0  0  0  0  0  0  0
   65.7731   64.2285   52.5229 C   0  0  0  0  0  0  0  0  0  0  0  0
   65.7931   62.8400   52.5157 C   0  0  0  0  0  0  0  0  0  0  0  0
   67.0147   62.1575   52.5004 N   0  0  0  0  0  0  0  0  0  0  0  0
   68.2729   62.9078   52.4925 C   0  0  0  0  0  0  0  0  0  0  0  0
   62.1888   64.8538   52.5591 O   0  0  0  0  0  0  0  0  0  0  0  0
   61.0015   64.0587   52.5662 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  2  7  1  0
  6  8  1  0
  4  9  1  0
  5 10  1  0
 10 11  2  0
 12 13  1  0
 13 14  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 15  2  0
 16 21  1  0
 20 22  1  0
 18 23  1  0
 19 24  1  0
 24 25  2  0
 23 26  1  0
 23 27  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 28  1  0
 28 34  1  0
 34 35  1  0
 34 36  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 37  2  0
 38 43  1  0
 42 44  1  0
 40 45  1  0
 41 46  1  0
 46 47  2  0
 45 48  1  0
 45 49  1  0
 47 50  1  0
 50 51  2  0
 50 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  2  0
 57 52  1  0
 44 58  1  0
 58 59  1  0
 60 61  1  0
 61 62  1  0
 64 63  1  0
 65 64  1  0
 66 65  1  0
 66 71  1  0
 67 66  2  0
 68 67  1  0
 69 68  2  0
 70 69  1  0
 71 70  2  0
 72 73  2  0
 73 74  1  0
 74 75  2  0
 75 76  1  0
 76 77  2  0
 77 72  1  0
 77 78  1  0
 78 79  1  0
 80 81  1  0
 74 80  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  80  81
M  SBL   1  1  80
M  SMT   1 OCH3
M  SBV   1 80  -13.8247    9.0843
M  END
>  <MOL_ID>
molbank-2022-M1426-s013-mod

>  <DOI>
10.3390/M1426

$$$$

File : molbank-2022-M1426-s012.mol

 79 80  0  0  0  0  0  0  0  0999 V2000
   -1.5420   -4.0959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5420   -4.9209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8275   -5.3334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1131   -4.9209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1131   -4.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8275   -3.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2540   -5.3319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8275   -2.8612    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6014   -5.3334    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5989   -3.6848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3109   -4.0959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6269   -0.0870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6269   -0.9120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3414   -1.3245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0558   -0.9120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0558   -0.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3414    0.3255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9149   -1.3231    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3414    1.1477    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.7678    0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4798   -0.0870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7678   -1.3231    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7678   -2.1469    0.0000 R1  0  0  0  0  0  0  0  0  0  0  0  0
   13.4813   -0.9111    0.0000 R2  0  0  0  0  0  0  0  0  0  0  0  0
   10.6269   -4.5940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6269   -5.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3414   -5.8315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0558   -5.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0558   -4.5940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3414   -4.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9149   -5.8301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7678   -4.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4798   -4.5940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7678   -5.8301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7678   -6.6539    0.0000 R1  0  0  0  0  0  0  0  0  0  0  0  0
   13.4813   -5.4182    0.0000 R2  0  0  0  0  0  0  0  0  0  0  0  0
   11.3414   -3.3594    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0548   -2.9475    0.0000 R1  0  0  0  0  0  0  0  0  0  0  0  0
   10.6279   -2.9475    0.0000 R2  0  0  0  0  0  0  0  0  0  0  0  0
   -5.5515   -3.4795    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7277   -3.4795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7693   -2.2957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7693   -3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0548   -3.5332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3403   -3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3403   -2.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0548   -1.8832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4813   -3.5318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6283   -3.5318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6283   -1.8847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9164   -2.2957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5421   -4.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7351   -4.5238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3226   -3.8093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8747   -3.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0941   -4.9654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8392   -5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0322   -5.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4802   -5.3084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0548   -1.0611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7682   -0.6492    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6462    5.4193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6462    4.5943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9317    4.1818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2173    4.5943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2173    5.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9317    5.8318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3582    4.1832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9317    6.6539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5028    4.1818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6816    5.4193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6816    4.5943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3961    4.1818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1105    4.5943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1105    5.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3961    5.8318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9696    4.1832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3961    6.6539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8250    4.1818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  2  7  1  0
  6  8  1  0
  4  9  1  0
  5 10  1  0
 10 11  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 12  2  0
 13 18  1  0
 17 19  1  0
 16 20  1  0
 20 21  2  0
 22 23  1  0
 22 24  1  0
 15 22  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 25  2  0
 26 31  1  0
 29 32  1  0
 32 33  2  0
 34 35  1  0
 34 36  1  0
 28 34  1  0
 37 38  1  0
 37 39  1  0
 30 37  1  0
 40 41  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 42  2  0
 43 48  1  0
 45 49  1  0
 46 50  1  0
 50 51  2  0
 49 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 49  1  0
 52 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  2  0
 59 53  1  0
 60 61  1  0
 47 60  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 62  2  0
 63 68  1  0
 67 69  1  0
 65 70  1  0
 71 72  1  0
 72 73  2  0
 73 74  1  0
 74 75  2  0
 75 76  1  0
 76 71  1  0
 72 77  1  0
 76 78  2  0
 74 79  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  22  23  24
M  SBL   1  1  24
M  SMT   1 NR1R2
M  SBV   1 24  -17.3356    7.8045
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  3  34  35  36
M  SBL   2  1  36
M  SMT   2 NR1R2
M  SBV   2 36  -17.3356    7.8045
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  3  37  38  39
M  SBL   3  1  39
M  SMT   3 NR1R2
M  SBV   3 39  -18.0476    9.0377
M  STY  1   4 SUP
M  SLB  1   4   4
M  SAL   4  2  40  41
M  SMT   4 ROH
M  STY  1   5 SUP
M  SLB  1   5   5
M  SAL   5  2  60  61
M  SBL   5  1  62
M  SMT   5 OR
M  SBV   5 62  -18.0476    9.0377
M  END
>  <MOL_ID>
molbank-2022-M1426-s012

>  <DOI>
10.3390/M1426

$$$$

File : molbank-2022-M1426-s012-mod.mol

 79 80  0  0  0  0  0  0  0  0999 V2000
   -0.0159    1.3227    0.0093 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1363   -0.6927   -0.0125 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3045   -0.0770   -0.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3330    1.3287   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1072    2.0173    0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1944   -0.6882    0.0102 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0708    3.7528    0.0114 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7816   -0.9888   -0.0399 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6058    2.0565   -0.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6110    3.2696   -0.0153 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2379   12.7935    5.8145 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3546   13.4428    5.5064 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5333   12.8390    5.4671 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6438   11.5429    5.7330 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4769   10.8131    6.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2524   11.5016    6.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2860   14.7901    5.2237 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7816   10.6681    6.4830 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.5434    9.3837    6.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5219    8.7528    6.5401 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8717   10.9202    5.6903 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4526   10.7821    7.0663 R1  0  0  0  0  0  0  0  0  0  0  0  0
   13.7745    9.5862    5.0114 R2  0  0  0  0  0  0  0  0  0  0  0  0
   24.0711   21.8243   13.4145 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.9187   21.1685   13.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7490   21.7927   13.4374 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.6804   23.1186   13.4456 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8822   23.8635   13.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1036   23.1517   13.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9374   19.7901   13.4143 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.8630   25.2787   13.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8034   25.8714   13.4542 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4600   23.7573   13.4607 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9703   24.0141   12.0663 R1  0  0  0  0  0  0  0  0  0  0  0  0
   19.4526   22.9732   14.2483 R2  0  0  0  0  0  0  0  0  0  0  0  0
   25.3062   23.8234   13.4033 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.7955   24.0776   14.7983 R1  0  0  0  0  0  0  0  0  0  0  0  0
   26.3306   23.0758   12.6022 R2  0  0  0  0  0  0  0  0  0  0  0  0
   32.6108   31.4624   19.7983 R   0  0  0  0  0  0  0  0  0  0  0  0
   31.3306   30.8714   19.8073 O   0  0  0  0  0  0  0  0  0  0  0  0
   45.0474   40.4677   28.4295 N   0  0  0  0  0  0  0  0  0  0  0  0
   44.4098   40.0416   29.5121 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.2943   39.3293   29.4413 N   0  0  0  0  0  0  0  0  0  0  0  0
   42.7644   39.0036   28.2680 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.4117   39.4307   27.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.5967   40.1867   27.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.9218   40.3551   30.7530 N   0  0  0  0  0  0  0  0  0  0  0  0
   41.6039   38.2619   28.2039 N   0  0  0  0  0  0  0  0  0  0  0  0
   42.8866   39.1097   25.8097 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.5057   39.4027   24.8073 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.3120   38.7881   28.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.3495   37.7958   28.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.0467   36.4624   28.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.5453   36.8058   28.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.9045   40.1153   28.4332 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.5634   40.4285   28.4886 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.6108   39.4303   28.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.0061   38.1153   28.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.2577   40.6221   26.1186 O   0  0  0  0  0  0  0  0  0  0  0  0
   44.8442   41.8919   25.6661 R   0  0  0  0  0  0  0  0  0  0  0  0
   53.7693   48.9472   35.7755 N   0  0  0  0  0  0  0  0  0  0  0  0
   52.6040   49.5767   35.7900 C   0  0  0  0  0  0  0  0  0  0  0  0
   51.4563   48.9157   35.8029 N   0  0  0  0  0  0  0  0  0  0  0  0
   51.4364   47.5868   35.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
   52.6404   46.8919   35.7762 C   0  0  0  0  0  0  0  0  0  0  0  0
   53.8252   47.6194   35.7683 C   0  0  0  0  0  0  0  0  0  0  0  0
   52.5853   50.9604   35.7976 N   0  0  0  0  0  0  0  0  0  0  0  0
   55.0216   46.9827   35.7530 O   0  0  0  0  0  0  0  0  0  0  0  0
   50.2577   46.9178   35.7995 O   0  0  0  0  0  0  0  0  0  0  0  0
   63.7307   58.1327   40.8247 N   0  0  0  0  0  0  0  0  0  0  0  0
   63.5492   56.7842   40.8187 C   0  0  0  0  0  0  0  0  0  0  0  0
   62.3434   56.2554   40.8335 N   0  0  0  0  0  0  0  0  0  0  0  0
   61.2503   57.0241   40.8425 C   0  0  0  0  0  0  0  0  0  0  0  0
   61.3789   58.4026   40.8487 C   0  0  0  0  0  0  0  0  0  0  0  0
   62.6637   58.9589   40.8394 C   0  0  0  0  0  0  0  0  0  0  0  0
   64.6428   55.9604   40.8029 N   0  0  0  0  0  0  0  0  0  0  0  0
   62.8161   60.1701   40.8448 O   0  0  0  0  0  0  0  0  0  0  0  0
   60.0216   56.4569   40.8512 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  2  7  1  0
  6  8  1  0
  4  9  1  0
  5 10  1  0
 10 11  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 12  2  0
 13 18  1  0
 17 19  1  0
 16 20  1  0
 20 21  2  0
 22 23  1  0
 22 24  1  0
 15 22  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 25  2  0
 26 31  1  0
 29 32  1  0
 32 33  2  0
 34 35  1  0
 34 36  1  0
 28 34  1  0
 37 38  1  0
 37 39  1  0
 30 37  1  0
 40 41  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 42  2  0
 43 48  1  0
 45 49  1  0
 46 50  1  0
 50 51  2  0
 49 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 49  1  0
 52 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  2  0
 59 53  1  0
 60 61  1  0
 47 60  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 62  2  0
 63 68  1  0
 67 69  1  0
 65 70  1  0
 71 72  1  0
 72 73  2  0
 73 74  1  0
 74 75  2  0
 75 76  1  0
 76 71  1  0
 72 77  1  0
 76 78  2  0
 74 79  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  22  23  24
M  SBL   1  1  24
M  SMT   1 NR1R2
M  SBV   1 24  -17.3356    7.8045
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  3  34  35  36
M  SBL   2  1  36
M  SMT   2 NR1R2
M  SBV   2 36  -17.3356    7.8045
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  3  37  38  39
M  SBL   3  1  39
M  SMT   3 NR1R2
M  SBV   3 39  -18.0476    9.0377
M  STY  1   4 SUP
M  SLB  1   4   4
M  SAL   4  2  40  41
M  SMT   4 ROH
M  STY  1   5 SUP
M  SLB  1   5   5
M  SAL   5  2  60  61
M  SBL   5  1  62
M  SMT   5 OR
M  SBV   5 62  -18.0476    9.0377
M  END
>  <MOL_ID>
molbank-2022-M1426-s012-mod

>  <DOI>
10.3390/M1426

$$$$

File : molbank-2022-M1426-s011.mol

207210  0  0  0  0  0  0  0  0999 V2000
    0.4538    4.6950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4538    3.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1682    3.4575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8827    3.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8827    4.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1682    5.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2582    3.4589    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1682    5.9296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5972    3.4575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5947    5.1060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3067    4.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3117    3.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5972    2.6325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0212    5.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0212    5.9325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7356    4.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7356    3.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4501    3.4575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1646    3.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1646    4.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4501    5.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8827    6.3421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5972    5.9296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8827    2.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8827    1.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5972    0.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3117    1.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3117    2.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0261    3.4575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9260    4.5303    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9260    3.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2115    3.2928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4970    3.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4970    4.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2115    4.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6380    3.2943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2115    5.7650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7850    3.2943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7850    4.9414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0730    4.5303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6988    2.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8918    2.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4793    3.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0314    3.6298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2508    1.8607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9959    1.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1889    0.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6369    1.5176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4970    6.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0329   -2.1117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0329   -2.9367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3184   -3.3492    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6040   -2.9367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6040   -2.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3184   -1.6992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7449   -3.3478    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3184   -0.8770    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.8920   -3.3478    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8920   -1.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1800   -2.1117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8057   -4.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9988   -4.3398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5863   -3.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1383   -3.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3578   -4.7813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1028   -5.5660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2958   -5.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7438   -5.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7361    4.6512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7361    3.8262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0216    3.4137    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3071    3.8262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3071    4.6512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0216    5.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4481    3.4152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0216    5.8859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5952    3.4152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5952    5.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8832    4.6512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5089    2.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7019    2.4232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2894    3.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8415    3.7507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0610    1.9816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8060    1.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9990    1.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4470    1.6385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3071    6.2984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5927    5.8859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8800   -2.8024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8800   -3.6274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5945   -4.0399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3089   -3.6274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3089   -2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5945   -2.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1680   -4.0384    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5945   -1.5677    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0234   -4.0399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0209   -2.3913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7329   -2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7379   -3.6274    0.0000 R1  0  0  0  0  0  0  0  0  0  0  0  0
    4.0234   -4.8649    0.0000 R2  0  0  0  0  0  0  0  0  0  0  0  0
    5.4474   -2.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4474   -1.5649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1619   -2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1619   -3.6274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8763   -4.0399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5908   -3.6274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5908   -2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8763   -2.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0539   -3.1294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0539   -3.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7684   -4.3669    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4828   -3.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4828   -3.1294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7684   -2.7169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3419   -4.3655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7684   -1.8948    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.1973   -4.3669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1948   -2.7183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9068   -3.1294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6213   -2.7169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6213   -1.8919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3358   -3.1294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3358   -3.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0502   -4.3669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7647   -3.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7647   -3.1294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0502   -2.7169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9118   -3.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6275   -4.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0527   -3.3300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0527   -4.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3382   -4.5675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6238   -4.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6238   -3.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3382   -2.9175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7647   -4.5660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3382   -2.0953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9118   -4.5660    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  -12.9118   -2.9189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1998   -3.3300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6238   -1.6828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5428   -3.2091    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5428   -4.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8283   -4.4466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1139   -4.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1139   -3.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8283   -2.7966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2548   -4.4451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8283   -1.9744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4019   -4.4451    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -7.4019   -2.7980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6899   -3.2091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1139   -1.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3994   -1.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9047    5.2846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9047    4.4596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6191    4.0471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3336    4.4596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3336    5.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6191    5.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1927    4.0485    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6191    6.5192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0481    4.0471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0456    5.6957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7576    5.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7625    4.4596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0481    3.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4721    5.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4721    6.5221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1865    5.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1865    4.4596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9010    4.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6155    4.4596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6155    5.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9010    5.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3336    6.9317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0481    6.5192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3336    2.8096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3336    1.9846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0481    1.5721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7625    1.9846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7625    2.8096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0481    0.7471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7615    0.3352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3302    1.4545    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7776    1.4545    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9538    1.4545    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.7600    1.2486    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.0466    1.6605    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.3331    1.2486    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   10.8208    1.4545    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    9.9970    1.4545    0.0000 V   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9391   -6.1866    0.0000 V   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3195   -6.1866    0.0000 V   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4957   -6.1866    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6884   -5.9806    0.0000 V   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4019   -6.3925    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9750   -6.3925    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    4.7384   -6.2653    0.0000 V   0  0  0  0  0  0  0  0  0  0  0  0
    5.2226   -6.9317    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    5.5219   -6.0107    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    4.7384   -5.4414    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.9549   -6.0107    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    4.2542   -6.9317    0.0000 X   0  0  0  0  0  0  0  0  0  0  0  0
   12.2824   -6.1866    0.0000 X   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  2  7  1  0
  6  8  1  0
  4  9  1  0
  5 10  1  0
 10 11  2  0
  9 12  1  0
  9 13  1  0
 11 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
  8 22  1  0
 22 23  1  0
 13 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 13  1  0
 12 29  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 30  2  0
 31 36  1  0
 35 37  1  0
 33 38  1  0
 34 39  1  0
 39 40  2  0
 38 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 38  1  0
 41 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 48 42  1  0
 37 49  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 50  2  0
 51 56  1  0
 55 57  1  0
 53 58  1  0
 54 59  1  0
 59 60  2  0
 58 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 58  1  0
 61 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  2  0
 68 62  1  0
 69 70  1  0
 70 71  2  0
 71 72  1  0
 72 73  2  0
 73 74  1  0
 74 69  2  0
 70 75  1  0
 74 76  1  0
 72 77  1  0
 73 78  1  0
 78 79  2  0
 77 80  1  0
 80 81  2  0
 81 82  1  0
 82 83  1  0
 83 77  1  0
 80 84  1  0
 84 85  2  0
 85 86  1  0
 86 87  2  0
 87 81  1  0
 76 88  1  0
 88 89  1  0
 90 91  1  0
 91 92  2  0
 92 93  1  0
 93 94  2  0
 94 95  1  0
 95 90  2  0
 91 96  1  0
 95 97  1  0
 93 98  1  0
 94 99  1  0
 99100  2  0
 98101  1  0
 98102  1  0
100103  1  0
103104  2  0
103105  1  0
105106  2  0
106107  1  0
107108  2  0
108109  1  0
109110  2  0
110105  1  0
111112  1  0
112113  2  0
113114  1  0
114115  2  0
115116  1  0
116111  2  0
112117  1  0
116118  1  0
114119  1  0
115120  1  0
120121  2  0
121122  1  0
122123  2  0
122124  1  0
124125  2  0
125126  1  0
126127  2  0
127128  1  0
128129  2  0
129124  1  0
119130  1  0
130131  1  0
132133  1  0
133134  2  0
134135  1  0
135136  2  0
136137  1  0
137132  2  0
133138  1  0
137139  1  0
135140  1  0
136141  1  0
141142  2  0
139143  1  0
144145  1  0
145146  2  0
146147  1  0
147148  2  0
148149  1  0
149144  2  0
145150  1  0
149151  1  0
147152  1  0
148153  1  0
153154  2  0
151155  1  0
155156  1  0
157158  1  0
158159  2  0
159160  1  0
160161  2  0
161162  1  0
162157  2  0
158163  1  0
162164  1  0
160165  1  0
161166  1  0
166167  2  0
165168  1  0
165169  1  0
167170  1  0
170171  2  0
170172  1  0
172173  2  0
173174  1  0
174175  2  0
175176  1  0
176177  2  0
177172  1  0
164178  1  0
178179  1  0
169180  2  0
180181  1  0
181182  2  0
182183  1  0
183184  2  0
184169  1  0
185186  1  0
182185  1  0
188189  1  0
191192  1  0
190191  1  0
193194  1  0
196197  1  0
198199  1  0
198200  1  0
201202  1  0
201203  1  0
201204  1  0
201205  1  0
201206  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2 185 186
M  SBL   1  1 198
M  SMT   1 OCH3
M  SBV   1198  -17.4061    8.3378
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2 188 189
M  SMT   2 II
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  3 190 191 192
M  SMT   3 III
M  STY  1   4 SUP
M  SLB  1   4   4
M  SAL   4  2 193 194
M  SMT   4 IV
M  STY  1   5 SUP
M  SLB  1   5   5
M  SAL   5  2 196 197
M  SMT   5 VI
M  STY  1   6 SUP
M  SLB  1   6   6
M  SAL   6  3 198 199 200
M  SMT   6 VII
M  STY  1   7 SUP
M  SLB  1   7   7
M  SAL   7  6 201 202 203 204 205 206
M  SMT   7 VIII - IX
M  END
>  <MOL_ID>
molbank-2022-M1426-s011

>  <DOI>
10.3390/M1426

$$$$

File : molbank-2022-M1426-s011-mod.mol

207210  0  0  0  0  0  0  0  0999 V2000
   -3.4580    7.5228   -0.1567 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2611    8.0694    0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1759    7.3408    0.2312 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2406    6.0152    0.2798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4950    5.3875    0.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6211    6.2079   -0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1431    9.4431   -0.0349 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8465    5.6614   -0.2933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1044    5.2642    0.5023 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6220    3.9323    0.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4786    3.3561    1.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2344    4.8333    1.8609 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7232    4.9147   -0.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6827    1.9589    1.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0216    1.2596    0.2668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6996    1.3444    1.8959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9037   -0.0362    1.8744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8529   -0.6029    2.6996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6015    0.1942    3.5475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4040    1.5635    3.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4546    2.1421    2.7570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9331    6.5626   -0.5150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2283    5.7669   -0.6886 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9240    4.2568   -0.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7391    3.9125   -1.3948 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3610    4.2220   -2.6885 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1688    4.8817   -2.9247 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3465    5.2241   -1.8693 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1139    5.8930    2.5276 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1274   18.4760   11.6536 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4079   17.9811   12.6524 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3140   17.2614   12.4469 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8901   16.9978   11.2164 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6278   17.4995   10.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7852   18.2602   10.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8085   18.2285   13.9480 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5291   18.7654    9.3813 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7513   16.2479   11.0121 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2173   17.2466    8.7872 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1681   16.6743    8.5736 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4495   16.7550   11.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5147   15.7589   10.7699 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2431   14.4431   10.6124 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7289   14.8014   10.7787 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0097   18.0677   11.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6642   18.3628   11.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7391   17.3607   10.9120 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1673   16.0605   10.7191 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6849   19.5238    9.7432 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1224   28.5087   22.5930 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.4915   28.0899   23.6840 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3734   27.3818   23.6239 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.8361   27.0552   22.4545 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4799   27.4774   21.2676 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6630   28.2259   21.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0142   28.4071   24.9194 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.5044   28.7768   19.9724 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   25.6726   26.3178   22.3978 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.9298   27.1449   19.9540 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5445   27.4330   18.9480 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3831   26.8491   22.4804 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4163   25.8603   22.3893 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1078   24.5238   22.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6077   24.8615   22.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9814   28.1781   22.6312 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6417   28.4966   22.6919 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6849   27.5019   22.6040 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0745   26.1850   22.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.0621   38.3579   31.1064 N   0  0  0  0  0  0  0  0  0  0  0  0
   40.2559   37.0454   31.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.2501   36.1822   31.1193 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.9899   36.6007   31.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.7336   37.9912   31.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.8391   38.8689   31.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.5472   36.5631   31.1231 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.6536   40.2084   31.0989 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.9499   35.6955   31.1150 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.4070   38.4886   31.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.4714   37.7211   31.0058 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.2847   35.2414   32.2566 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2823   34.3387   31.9387 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2643   34.1486   30.4386 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.3849   35.0643   29.9194 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4976   35.5740   33.5962 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7225   35.0067   34.5848 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7276   34.1036   34.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5044   33.7768   32.9327 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.8257   41.0257   31.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.4191   42.5007   31.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
   50.7686   49.5123   43.6422 N   0  0  0  0  0  0  0  0  0  0  0  0
   51.5135   48.8802   42.7435 C   0  0  0  0  0  0  0  0  0  0  0  0
   52.2435   49.5309   41.8494 N   0  0  0  0  0  0  0  0  0  0  0  0
   52.2538   50.8579   41.8145 C   0  0  0  0  0  0  0  0  0  0  0  0
   51.4778   51.5701   42.7588 C   0  0  0  0  0  0  0  0  0  0  0  0
   50.7223   50.8320   43.6847 C   0  0  0  0  0  0  0  0  0  0  0  0
   51.5277   47.5007   42.7399 N   0  0  0  0  0  0  0  0  0  0  0  0
   49.7430   51.6417   44.8675 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   53.0111   51.5298   40.8783 N   0  0  0  0  0  0  0  0  0  0  0  0
   51.4579   53.0339   42.7669 C   0  0  0  0  0  0  0  0  0  0  0  0
   50.2745   53.6959   42.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
   54.3917   51.8012   41.3982 R1  0  0  0  0  0  0  0  0  0  0  0  0
   53.0631   50.7722   39.5848 R2  0  0  0  0  0  0  0  0  0  0  0  0
   50.2553   55.1096   42.7838 C   0  0  0  0  0  0  0  0  0  0  0  0
   51.3018   55.7329   42.7823 O   0  0  0  0  0  0  0  0  0  0  0  0
   48.9640   55.8319   42.7939 C   0  0  0  0  0  0  0  0  0  0  0  0
   48.9416   57.2275   42.8016 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.7343   57.8948   42.8110 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.5472   57.1838   42.8128 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.5625   55.8002   42.8052 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.7630   55.1207   42.7900 C   0  0  0  0  0  0  0  0  0  0  0  0
   67.9065   64.0433   55.8462 N   0  0  0  0  0  0  0  0  0  0  0  0
   68.4399   63.6756   54.6879 C   0  0  0  0  0  0  0  0  0  0  0  0
   67.9152   64.0346   53.5248 N   0  0  0  0  0  0  0  0  0  0  0  0
   66.8235   64.7845   53.4733 C   0  0  0  0  0  0  0  0  0  0  0  0
   66.2271   65.2027   54.6830 C   0  0  0  0  0  0  0  0  0  0  0  0
   66.8181   64.7909   55.8892 C   0  0  0  0  0  0  0  0  0  0  0  0
   69.5773   62.8948   54.6946 N   0  0  0  0  0  0  0  0  0  0  0  0
   66.1329   65.2633   57.4127 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   66.2931   65.1474   52.2828 O   0  0  0  0  0  0  0  0  0  0  0  0
   65.0234   66.0377   54.6803 C   0  0  0  0  0  0  0  0  0  0  0  0
   63.9542   65.6879   55.4363 C   0  0  0  0  0  0  0  0  0  0  0  0
   62.7920   66.4942   55.4337 C   0  0  0  0  0  0  0  0  0  0  0  0
   62.7521   67.5028   54.7521 O   0  0  0  0  0  0  0  0  0  0  0  0
   61.6248   66.1123   56.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
   60.4765   66.9057   56.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
   59.3917   66.5441   57.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
   59.4404   65.3976   57.8036 C   0  0  0  0  0  0  0  0  0  0  0  0
   60.5758   64.6067   57.8084 C   0  0  0  0  0  0  0  0  0  0  0  0
   61.6652   64.9540   57.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
   66.9619   64.6865   51.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
   66.2220   65.1934   49.8675 C   0  0  0  0  0  0  0  0  0  0  0  0
   76.9726   76.6213   62.8627 N   0  0  0  0  0  0  0  0  0  0  0  0
   78.1240   77.2786   62.8498 C   0  0  0  0  0  0  0  0  0  0  0  0
   79.2942   76.6522   62.8352 N   0  0  0  0  0  0  0  0  0  0  0  0
   79.3616   75.3331   62.8279 C   0  0  0  0  0  0  0  0  0  0  0  0
   78.1690   74.5904   62.8358 C   0  0  0  0  0  0  0  0  0  0  0  0
   76.9456   75.2965   62.8513 C   0  0  0  0  0  0  0  0  0  0  0  0
   78.1054   78.6568   62.8574 N   0  0  0  0  0  0  0  0  0  0  0  0
   75.7677   74.6321   62.8594 O   0  0  0  0  0  0  0  0  0  0  0  0
   80.9002   74.5294   62.8084 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   78.1935   73.1271   62.8287 C   0  0  0  0  0  0  0  0  0  0  0  0
   77.1529   72.5028   62.8357 O   0  0  0  0  0  0  0  0  0  0  0  0
   74.5773   75.4224   62.8749 C   0  0  0  0  0  0  0  0  0  0  0  0
   89.7696   87.7788   67.9195 N   0  0  0  0  0  0  0  0  0  0  0  0
   88.6007   88.4045   67.9340 C   0  0  0  0  0  0  0  0  0  0  0  0
   87.4480   87.7464   67.9470 N   0  0  0  0  0  0  0  0  0  0  0  0
   87.4164   86.4260   67.9356 C   0  0  0  0  0  0  0  0  0  0  0  0
   88.6287   85.7160   67.9202 C   0  0  0  0  0  0  0  0  0  0  0  0
   89.8325   86.4551   67.9122 C   0  0  0  0  0  0  0  0  0  0  0  0
   88.5820   89.7826   67.9416 N   0  0  0  0  0  0  0  0  0  0  0  0
   91.0279   85.8230   67.8979 O   0  0  0  0  0  0  0  0  0  0  0  0
   85.9002   85.5806   67.9467 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   88.6439   84.2525   67.9132 C   0  0  0  0  0  0  0  0  0  0  0  0
   89.7010   83.6568   67.9003 O   0  0  0  0  0  0  0  0  0  0  0  0
   92.1965   86.6455   67.8911 C   0  0  0  0  0  0  0  0  0  0  0  0
   93.4437   85.7593   67.8749 C   0  0  0  0  0  0  0  0  0  0  0  0
   99.8986  101.8014   75.7122 N   0  0  0  0  0  0  0  0  0  0  0  0
   99.6848  102.7727   76.5902 C   0  0  0  0  0  0  0  0  0  0  0  0
  100.6228  103.1849   77.4307 N   0  0  0  0  0  0  0  0  0  0  0  0
  101.8302  102.6313   77.4329 C   0  0  0  0  0  0  0  0  0  0  0  0
  102.1068  101.5963   76.5106 C   0  0  0  0  0  0  0  0  0  0  0  0
  101.0744  101.1938   75.6369 C   0  0  0  0  0  0  0  0  0  0  0  0
   98.4437  103.3737   76.6299 N   0  0  0  0  0  0  0  0  0  0  0  0
  101.2811  100.2047   74.7372 O   0  0  0  0  0  0  0  0  0  0  0  0
  102.7987  103.0624   78.3158 N   0  0  0  0  0  0  0  0  0  0  0  0
  103.4209  100.9580   76.4674 C   0  0  0  0  0  0  0  0  0  0  0  0
  103.5267   99.6118   76.6093 C   0  0  0  0  0  0  0  0  0  0  0  0
  103.6401  104.2124   77.9758 C   0  0  0  0  0  0  0  0  0  0  0  0
  102.9773  102.4009   79.5366 C   0  0  0  0  0  0  0  0  0  0  0  0
  104.7964   98.9951   76.5675 C   0  0  0  0  0  0  0  0  0  0  0  0
  105.7968   99.6710   76.4042 O   0  0  0  0  0  0  0  0  0  0  0  0
  104.9118   97.5280   76.7222 C   0  0  0  0  0  0  0  0  0  0  0  0
  106.1652   96.9154   76.6814 C   0  0  0  0  0  0  0  0  0  0  0  0
  106.2659   95.5472   76.8266 C   0  0  0  0  0  0  0  0  0  0  0  0
  105.1278   94.7826   77.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
  103.8818   95.3831   77.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
  103.7677   96.7509   76.9099 C   0  0  0  0  0  0  0  0  0  0  0  0
  100.1836   99.8583   73.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
  100.6038   98.7293   72.9470 C   0  0  0  0  0  0  0  0  0  0  0  0
  103.8653  102.9062   80.4771 C   0  0  0  0  0  0  0  0  0  0  0  0
  104.0406  102.2533   81.6813 C   0  0  0  0  0  0  0  0  0  0  0  0
  103.3299  101.0931   81.9515 C   0  0  0  0  0  0  0  0  0  0  0  0
  102.4431  100.5874   81.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
  102.2623  101.2421   79.8100 C   0  0  0  0  0  0  0  0  0  0  0  0
  103.5031  100.4508   83.1375 O   0  0  0  0  0  0  0  0  0  0  0  0
  102.7391   99.2618   83.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
  111.2659  109.2124   88.3489 I   0  0  0  0  0  0  0  0  0  0  0  0
  116.3020  114.2124   93.3489 I   0  0  0  0  0  0  0  0  0  0  0  0
  116.2659  116.8721   93.3636 I   0  0  0  0  0  0  0  0  0  0  0  0
  121.3020  127.1915   98.3928 I   0  0  0  0  0  0  0  0  0  0  0  0
  121.3381  124.5318   98.3782 I   0  0  0  0  0  0  0  0  0  0  0  0
  121.3741  121.8721   98.3636 I   0  0  0  0  0  0  0  0  0  0  0  0
  126.4086  132.1915  103.3928 I   0  0  0  0  0  0  0  0  0  0  0  0
  126.3741  134.7313  103.4068 V   0  0  0  0  0  0  0  0  0  0  0  0
  131.4086  139.7313  108.4068 V   0  0  0  0  0  0  0  0  0  0  0  0
  136.4086  147.2710  113.4208 V   0  0  0  0  0  0  0  0  0  0  0  0
  136.4430  144.7313  113.4068 I   0  0  0  0  0  0  0  0  0  0  0  0
  141.4430  154.8107  118.4347 V   0  0  0  0  0  0  0  0  0  0  0  0
  141.4775  152.2710  118.4208 I   0  0  0  0  0  0  0  0  0  0  0  0
  143.6252  156.1105  118.4209 I   0  0  0  0  0  0  0  0  0  0  0  0
  150.8249  163.6503  125.6273 V   0  0  0  0  0  0  0  0  0  0  0  0
  150.8594  161.1105  125.6133 I   0  0  0  0  0  0  0  0  0  0  0  0
  153.3646  163.6848  125.6033 I   0  0  0  0  0  0  0  0  0  0  0  0
  150.8287  164.9083  127.8339 I   0  0  0  0  0  0  0  0  0  0  0  0
  150.7867  164.9319  123.4347 I   0  0  0  0  0  0  0  0  0  0  0  0
  148.6252  163.6203  125.6482 X   0  0  0  0  0  0  0  0  0  0  0  0
  158.3646  169.9319  132.8339 X   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  2  7  1  0
  6  8  1  0
  4  9  1  0
  5 10  1  0
 10 11  2  0
  9 12  1  0
  9 13  1  0
 11 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
  8 22  1  0
 22 23  1  0
 13 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 13  1  0
 12 29  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 30  2  0
 31 36  1  0
 35 37  1  0
 33 38  1  0
 34 39  1  0
 39 40  2  0
 38 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 38  1  0
 41 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 48 42  1  0
 37 49  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 50  2  0
 51 56  1  0
 55 57  1  0
 53 58  1  0
 54 59  1  0
 59 60  2  0
 58 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 58  1  0
 61 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  2  0
 68 62  1  0
 69 70  1  0
 70 71  2  0
 71 72  1  0
 72 73  2  0
 73 74  1  0
 74 69  2  0
 70 75  1  0
 74 76  1  0
 72 77  1  0
 73 78  1  0
 78 79  2  0
 77 80  1  0
 80 81  2  0
 81 82  1  0
 82 83  1  0
 83 77  1  0
 80 84  1  0
 84 85  2  0
 85 86  1  0
 86 87  2  0
 87 81  1  0
 76 88  1  0
 88 89  1  0
 90 91  1  0
 91 92  2  0
 92 93  1  0
 93 94  2  0
 94 95  1  0
 95 90  2  0
 91 96  1  0
 95 97  1  0
 93 98  1  0
 94 99  1  0
 99100  2  0
 98101  1  0
 98102  1  0
100103  1  0
103104  2  0
103105  1  0
105106  2  0
106107  1  0
107108  2  0
108109  1  0
109110  2  0
110105  1  0
111112  1  0
112113  2  0
113114  1  0
114115  2  0
115116  1  0
116111  2  0
112117  1  0
116118  1  0
114119  1  0
115120  1  0
120121  2  0
121122  1  0
122123  2  0
122124  1  0
124125  2  0
125126  1  0
126127  2  0
127128  1  0
128129  2  0
129124  1  0
119130  1  0
130131  1  0
132133  1  0
133134  2  0
134135  1  0
135136  2  0
136137  1  0
137132  2  0
133138  1  0
137139  1  0
135140  1  0
136141  1  0
141142  2  0
139143  1  0
144145  1  0
145146  2  0
146147  1  0
147148  2  0
148149  1  0
149144  2  0
145150  1  0
149151  1  0
147152  1  0
148153  1  0
153154  2  0
151155  1  0
155156  1  0
157158  1  0
158159  2  0
159160  1  0
160161  2  0
161162  1  0
162157  2  0
158163  1  0
162164  1  0
160165  1  0
161166  1  0
166167  2  0
165168  1  0
165169  1  0
167170  1  0
170171  2  0
170172  1  0
172173  2  0
173174  1  0
174175  2  0
175176  1  0
176177  2  0
177172  1  0
164178  1  0
178179  1  0
169180  2  0
180181  1  0
181182  2  0
182183  1  0
183184  2  0
184169  1  0
185186  1  0
182185  1  0
188189  1  0
191192  1  0
190191  1  0
193194  1  0
196197  1  0
198199  1  0
198200  1  0
201202  1  0
201203  1  0
201204  1  0
201205  1  0
201206  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2 185 186
M  SBL   1  1 198
M  SMT   1 OCH3
M  SBV   1198  -17.4061    8.3378
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2 188 189
M  SMT   2 II
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  3 190 191 192
M  SMT   3 III
M  STY  1   4 SUP
M  SLB  1   4   4
M  SAL   4  2 193 194
M  SMT   4 IV
M  STY  1   5 SUP
M  SLB  1   5   5
M  SAL   5  2 196 197
M  SMT   5 VI
M  STY  1   6 SUP
M  SLB  1   6   6
M  SAL   6  3 198 199 200
M  SMT   6 VII
M  STY  1   7 SUP
M  SLB  1   7   7
M  SAL   7  6 201 202 203 204 205 206
M  SMT   7 VIII - IX
M  END
>  <MOL_ID>
molbank-2022-M1426-s011-mod

>  <DOI>
10.3390/M1426

$$$$

File : molbank-2022-M1426-s010.mol

 22 22  0  0  0  0  0  0  0  0999 V2000
   -2.4994    0.9098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4994    0.0848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7849   -0.3277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0705    0.0848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0705    0.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7849    1.3223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2114   -0.3262    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7849    2.1445    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3560   -0.3277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3585    1.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3535    0.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0680    1.3223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0680    2.1473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7825    0.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7825    0.0848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4969   -0.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2114    0.0848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2114    0.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4969    1.3223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3585    0.0848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0742   -0.3255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2709   -2.1473    0.0000 X   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  2  7  1  0
  6  8  1  0
  4  9  1  0
  5 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
  9 20  1  0
 20 21  1  0
M  END
>  <MOL_ID>
molbank-2022-M1426-s010

>  <DOI>
10.3390/M1426

$$$$

File : molbank-2022-M1426-s010-mod.mol

 22 22  0  0  0  0  0  0  0  0999 V2000
    0.9318    0.4425    4.7472 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652    0.0748    3.5889 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9405    0.4339    2.4257 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1512    1.1837    2.3743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7476    1.6020    3.5839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1566    1.1902    4.7901 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6026   -0.7059    3.5955 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8417    1.6626    6.3136 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6816    1.5467    1.1837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9512    2.4370    3.5812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0204    2.0872    4.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1826    2.8935    4.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2226    3.9021    3.6531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3498    2.5116    5.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4982    3.3050    5.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5829    2.9434    5.9313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5343    1.7969    6.7045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3989    1.0059    6.7093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3094    1.3532    5.9377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0127    1.0858    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7527    1.5927   -1.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6026    8.9021   11.7093 X   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  2  7  1  0
  6  8  1  0
  4  9  1  0
  5 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
  9 20  1  0
 20 21  1  0
M  END
>  <MOL_ID>
molbank-2022-M1426-s010-mod

>  <DOI>
10.3390/M1426

$$$$

File : molbank-2022-M1426-s009.mol

 27 27  0  0  0  0  0  0  0  0999 V2000
   -2.4994    1.4459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4994    0.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7849    0.2084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0705    0.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0705    1.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7849    1.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2114    0.2099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7849    2.6806    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3560    0.2084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3585    1.8570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3535    1.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3585    0.6209    0.0000 R1  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3560   -0.6166    0.0000 R2  0  0  0  0  0  0  0  0  0  0  0  0
    1.0680    1.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0680    2.6834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7825    1.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7825    0.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4969    0.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2114    0.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2114    1.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4969    1.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3590   -2.0169    0.0000 V   0  0  0  0  0  0  0  0  0  0  0  0
    0.8432   -2.6834    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.1425   -1.7624    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.3590   -1.1931    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4245   -1.7624    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1252   -2.6834    0.0000 X   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  2  7  1  0
  6  8  1  0
  4  9  1  0
  5 10  1  0
 10 11  2  0
  9 12  1  0
  9 13  1  0
 11 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 22 26  1  0
 22 27  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  6  22  23  24  25  26  27
M  SMT   1 VIII - IX
M  END
>  <MOL_ID>
molbank-2022-M1426-s009

>  <DOI>
10.3390/M1426

$$$$

File : molbank-2022-M1426-s009-mod.mol

 27 27  0  0  0  0  0  0  0  0999 V2000
   -0.7071   -2.0619    0.8854 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0378   -2.6939   -0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7678   -2.0433   -0.9074 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7781   -0.7162   -0.9423 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7534   -0.7421    0.9279 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0520   -4.0735   -0.0169 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7327    0.0676    2.1107 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5354   -0.0443   -1.8785 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0178    1.4598    0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2012    2.1218    0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9160    0.2270   -1.3586 R1  0  0  0  0  0  0  0  0  0  0  0  0
    1.5873   -0.8019   -3.1720 R2  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2204    3.5355    0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1739    4.1587    0.0255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5117    4.2578    0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5342    5.6534    0.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7415    6.3207    0.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9285    5.6096    0.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9132    4.2260    0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7127    3.5466    0.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4557   13.8604    9.0098 V   0  0  0  0  0  0  0  0  0  0  0  0
   10.4901   11.3207    8.9959 I   0  0  0  0  0  0  0  0  0  0  0  0
   12.9953   13.8950    8.9858 I   0  0  0  0  0  0  0  0  0  0  0  0
   10.4595   15.1185   11.2164 I   0  0  0  0  0  0  0  0  0  0  0  0
    7.9160   13.8259    9.0339 I   0  0  0  0  0  0  0  0  0  0  0  0
   10.4226   14.9706    7.1107 X   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  2  7  1  0
  6  8  1  0
  4  9  1  0
  5 10  1  0
 10 11  2  0
  9 12  1  0
  9 13  1  0
 11 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 22 26  1  0
 22 27  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  6  22  23  24  25  26  27
M  SMT   1 VIII - IX
M  END
>  <MOL_ID>
molbank-2022-M1426-s009-mod

>  <DOI>
10.3390/M1426

$$$$

File : molbank-2022-M1426-s008.mol

 22 23  0  0  0  0  0  0  0  0999 V2000
   -1.3673    1.5231    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3673    0.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6529    0.2856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0616    0.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0616    1.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6529    1.9356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0793    0.2870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6529    2.7577    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7736    0.2870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7736    1.9342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4856    1.5231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8598   -0.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6668   -0.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0793    0.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5273    0.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3078   -1.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5628   -1.9312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3697   -2.1027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9218   -1.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9772   -2.3458    0.0000 V   0  0  0  0  0  0  0  0  0  0  0  0
    0.2637   -2.7577    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.6906   -2.7577    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  2  7  1  0
  6  8  1  0
  4  9  1  0
  5 10  1  0
 10 11  2  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15  9  1  0
 12 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 13  1  0
 20 21  1  0
 20 22  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  20  21  22
M  SMT   1 VII
M  END
>  <MOL_ID>
molbank-2022-M1426-s008

>  <DOI>
10.3390/M1426

$$$$

File : molbank-2022-M1426-s008-mod.mol

 22 23  0  0  0  0  0  0  0  0999 V2000
   -1.2287    2.9969    0.1084 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8596    2.5781    1.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9777    1.8700    1.1393 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5150    1.5434   -0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8712    1.9656   -1.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6881    2.7141   -1.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3369    2.8953    2.4348 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8467    3.2650   -2.5122 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.6785    0.8060   -0.0868 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4213    1.6331   -2.5306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8066    1.9212   -3.5366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9680    1.3372   -0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9348    0.3484   -0.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2433   -0.9880   -0.2452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7434   -0.6503   -0.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3697    2.6663    0.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7094    2.9848    0.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6662    1.9900    0.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2766    0.6732   -0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1533   10.8047    7.4487 V   0  0  0  0  0  0  0  0  0  0  0  0
    4.1877    8.2650    7.4348 I   0  0  0  0  0  0  0  0  0  0  0  0
    6.3354   12.1045    7.4349 I   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  2  7  1  0
  6  8  1  0
  4  9  1  0
  5 10  1  0
 10 11  2  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15  9  1  0
 12 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 13  1  0
 20 21  1  0
 20 22  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  20  21  22
M  SMT   1 VII
M  END
>  <MOL_ID>
molbank-2022-M1426-s008-mod

>  <DOI>
10.3390/M1426

$$$$

File : molbank-2022-M1426-s007.mol

 15 14  0  0  0  0  0  0  0  0999 V2000
   -1.0705    0.6652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0705   -0.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3560   -0.5723    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3585   -0.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3585    0.6652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3560    1.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7825   -0.5709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3560    1.8998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0705   -0.5709    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0705    1.0763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7825    0.6652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3585    2.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0729    1.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1528   -2.3123    0.0000 V   0  0  0  0  0  0  0  0  0  0  0  0
    0.9766   -2.3123    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  2  7  1  0
  6  8  1  0
  4  9  1  0
  5 10  1  0
 10 11  2  0
  8 12  1  0
 12 13  1  0
 14 15  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  14  15
M  SMT   1 VI
M  END
>  <MOL_ID>
molbank-2022-M1426-s007

>  <DOI>
10.3390/M1426

$$$$

File : molbank-2022-M1426-s007-mod.mol

 15 14  0  0  0  0  0  0  0  0999 V2000
    1.1709   -0.6298   -0.0125 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1506   -0.6621    0.0150 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1822   -1.9826    0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0301   -2.6925   -0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2339   -1.9534   -0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0166    1.3741    0.0096 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4293   -2.5855   -0.0341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6984   -2.8279    0.0147 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0453   -4.1560   -0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1024   -4.7517   -0.0317 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5979   -1.7631   -0.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8451   -2.6492   -0.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8451    8.9138    5.0289 V   0  0  0  0  0  0  0  0  0  0  0  0
    9.8795    6.3741    5.0150 I   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  2  7  1  0
  6  8  1  0
  4  9  1  0
  5 10  1  0
 10 11  2  0
  8 12  1  0
 12 13  1  0
 14 15  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  14  15
M  SMT   1 VI
M  END
>  <MOL_ID>
molbank-2022-M1426-s007-mod

>  <DOI>
10.3390/M1426

$$$$

File : molbank-2022-M1426-s006.mol

 13 12  0  0  0  0  0  0  0  0999 V2000
   -1.0705    0.6047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0705   -0.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3560   -0.6328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3585   -0.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3585    0.6047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3560    1.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7825   -0.6313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3560    1.8394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0705   -0.6313    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0705    1.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7825    0.6047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3585    2.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0431   -2.2519    0.0000 V   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  2  7  1  0
  6  8  1  0
  4  9  1  0
  5 10  1  0
 10 11  2  0
  8 12  1  0
M  END
>  <MOL_ID>
molbank-2022-M1426-s006

>  <DOI>
10.3390/M1426

$$$$

File : molbank-2022-M1426-s006-mod.mol

 13 12  0  0  0  0  0  0  0  0999 V2000
   -1.1493   -0.6614    0.0150 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1722   -0.6305   -0.0125 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2396   -1.9496   -0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -2.6923   -0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1764   -1.9862    0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0166    1.3741    0.0096 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3542   -2.6506    0.0116 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7782   -2.7533   -0.0394 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0715   -4.1556   -0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9691   -4.7799   -0.0121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5447   -1.8603    0.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7782    6.3741    5.0272 V   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  2  7  1  0
  6  8  1  0
  4  9  1  0
  5 10  1  0
 10 11  2  0
  8 12  1  0
M  END
>  <MOL_ID>
molbank-2022-M1426-s006-mod

>  <DOI>
10.3390/M1426

$$$$

File : molbank-2022-M1426-s005.mol

 32 33  0  0  0  0  0  0  0  0999 V2000
   -2.4994    1.6511    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4994    0.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7849    0.4136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0705    0.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0705    1.6511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7849    2.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2114    0.4151    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7849    2.8858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3560    0.4136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3585    2.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3535    1.6511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3585    0.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3560   -0.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0680    2.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0680    2.8886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7825    1.6511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7825    0.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4969    0.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2114    0.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2114    1.6511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4969    2.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0705    3.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3560    2.8858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0705   -0.8239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0705   -1.6489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3560   -2.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3585   -1.6489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3585   -0.8239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3560   -2.8864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574   -3.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5832   -2.1789    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4071   -2.1789    0.0000 V   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  2  7  1  0
  6  8  1  0
  4  9  1  0
  5 10  1  0
 10 11  2  0
  9 12  1  0
  9 13  1  0
 11 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
  8 22  1  0
 22 23  1  0
 13 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 13  1  0
 29 30  1  0
 26 29  1  0
 31 32  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  29  30
M  SBL   1  1  32
M  SMT   1 OCH3
M  SBV   1 32   -7.3702    8.0250
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  31  32
M  SMT   2 IV
M  END
>  <MOL_ID>
molbank-2022-M1426-s005

>  <DOI>
10.3390/M1426

$$$$

File : molbank-2022-M1426-s005-mod.mol

 32 33  0  0  0  0  0  0  0  0999 V2000
   -4.8664    8.0519   -0.5356 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0802    9.0231    0.3424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1422    9.4353    1.1829 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9348    8.8818    1.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6582    7.8468    0.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6906    7.4443   -0.6109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3213    9.6242    0.3821 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4838    6.4552   -1.5106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9663    9.3128    2.0680 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3441    7.2085    0.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2382    5.8623    0.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1248   10.4629    1.7280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7877    8.6513    3.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0314    5.2456    0.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0318    5.9215    0.1564 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1468    3.7785    0.4744 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4002    3.1659    0.4336 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5009    1.7977    0.5788 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3629    1.0331    0.7651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8832    1.6336    0.8008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9973    3.0014    0.6621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5814    6.1088   -2.3576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1611    4.9798   -3.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8997    9.1567    4.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7244    8.5038    5.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4351    7.3435    5.7037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3219    6.8378    4.7645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5026    7.4926    3.5622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2619    6.7012    6.8897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0259    5.5123    7.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5354   15.4629   12.1011 I   0  0  0  0  0  0  0  0  0  0  0  0
    6.5009   18.0026   12.1151 V   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  2  7  1  0
  6  8  1  0
  4  9  1  0
  5 10  1  0
 10 11  2  0
  9 12  1  0
  9 13  1  0
 11 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
  8 22  1  0
 22 23  1  0
 13 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 13  1  0
 29 30  1  0
 26 29  1  0
 31 32  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  29  30
M  SBL   1  1  32
M  SMT   1 OCH3
M  SBV   1 32   -7.3702    8.0250
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  31  32
M  SMT   2 IV
M  END
>  <MOL_ID>
molbank-2022-M1426-s005-mod

>  <DOI>
10.3390/M1426

$$$$

File : molbank-2022-M1426-s004.mol

 32 33  0  0  0  0  0  0  0  0999 V2000
   -2.4994    1.0327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4994    0.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7849   -0.2048    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0705    0.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0705    1.0327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7849    1.4452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2114   -0.2034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7849    2.2673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3560   -0.2048    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3585    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3535    1.0327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3585    0.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3560   -1.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0680    1.4452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0680    2.2702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7825    1.0327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7825    0.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4969   -0.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2114    0.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2114    1.0327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4969    1.4452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0705    2.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3560    2.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0705   -1.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0705   -2.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3560   -2.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3585   -2.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3585   -1.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0729   -0.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1932   -2.4137    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9066   -2.0018    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6200   -2.4137    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  2  7  1  0
  6  8  1  0
  4  9  1  0
  5 10  1  0
 10 11  2  0
  9 12  1  0
  9 13  1  0
 11 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
  8 22  1  0
 22 23  1  0
 13 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 13  1  0
 12 29  1  0
 31 32  1  0
 30 31  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  30  31  32
M  SMT   1 III
M  END
>  <MOL_ID>
molbank-2022-M1426-s004

>  <DOI>
10.3390/M1426

$$$$

File : molbank-2022-M1426-s004-mod.mol

 32 33  0  0  0  0  0  0  0  0999 V2000
   -3.4580    7.5228   -0.1567 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2611    8.0694    0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1759    7.3408    0.2312 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2406    6.0152    0.2798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4950    5.3875    0.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6211    6.2079   -0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1431    9.4431   -0.0349 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8465    5.6614   -0.2933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1044    5.2642    0.5023 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6220    3.9323    0.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4786    3.3561    1.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2344    4.8333    1.8609 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7232    4.9147   -0.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6827    1.9589    1.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0216    1.2596    0.2668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6996    1.3444    1.8959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9037   -0.0362    1.8744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8529   -0.6029    2.6996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6015    0.1942    3.5475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4040    1.5635    3.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4546    2.1421    2.7570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9331    6.5626   -0.5150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2283    5.7669   -0.6886 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9240    4.2568   -0.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7391    3.9125   -1.3948 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3610    4.2220   -2.6885 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1688    4.8817   -2.9247 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3465    5.2241   -1.8693 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1139    5.8930    2.5276 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7391   19.7625    8.6029 I   0  0  0  0  0  0  0  0  0  0  0  0
    7.7751   17.1028    8.5883 I   0  0  0  0  0  0  0  0  0  0  0  0
    7.8112   14.4431    8.5736 I   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  2  7  1  0
  6  8  1  0
  4  9  1  0
  5 10  1  0
 10 11  2  0
  9 12  1  0
  9 13  1  0
 11 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
  8 22  1  0
 22 23  1  0
 13 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 13  1  0
 12 29  1  0
 31 32  1  0
 30 31  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  30  31  32
M  SMT   1 III
M  END
>  <MOL_ID>
molbank-2022-M1426-s004-mod

>  <DOI>
10.3390/M1426

$$$$

File : molbank-2022-M1426-s003.mol

 23 24  0  0  0  0  0  0  0  0999 V2000
   -1.3673    0.9893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3673    0.1643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6529   -0.2482    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0616    0.1643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0616    0.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6529    1.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0793   -0.2467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6529    2.2240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7736   -0.2467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7736    1.4004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4856    0.9893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8598   -1.0672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6668   -1.2387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0793   -0.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5273    0.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3078   -1.6803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5628   -2.4649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3697   -2.6365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9218   -2.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0616    2.6365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7761    2.2240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4088   -2.2074    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5850   -2.2074    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  2  7  1  0
  6  8  1  0
  4  9  1  0
  5 10  1  0
 10 11  2  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15  9  1  0
 12 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 13  1  0
  8 20  1  0
 20 21  1  0
 22 23  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  22  23
M  SMT   1 II
M  END
>  <MOL_ID>
molbank-2022-M1426-s003

>  <DOI>
10.3390/M1426

$$$$

File : molbank-2022-M1426-s003-mod.mol

 23 24  0  0  0  0  0  0  0  0999 V2000
    1.0548   -0.5280   -0.0123 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2486   -1.8405   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2429   -2.7038    0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0174   -2.2853   -0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2736   -0.8948   -0.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1681   -0.0171   -0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5400   -2.3228    0.0045 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3537    1.3224   -0.0198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0574   -3.1905   -0.0036 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6002   -0.3974   -0.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5359   -1.1648   -0.1128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7226   -3.6445    1.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7250   -4.5472    0.8200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7430   -4.7374   -0.6800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6224   -3.8217   -1.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5097   -3.3120    2.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2847   -3.8792    3.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2796   -4.7824    3.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5029   -5.1092    1.8141 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8185    2.1398   -0.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4118    3.6147   -0.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5760    8.6147    8.4661 I   0  0  0  0  0  0  0  0  0  0  0  0
    7.5400   11.2744    8.4808 I   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  2  7  1  0
  6  8  1  0
  4  9  1  0
  5 10  1  0
 10 11  2  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15  9  1  0
 12 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 13  1  0
  8 20  1  0
 20 21  1  0
 22 23  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  22  23
M  SMT   1 II
M  END
>  <MOL_ID>
molbank-2022-M1426-s003-mod

>  <DOI>
10.3390/M1426

$$$$

File : molbank-2022-M1426-s002.mol

 21 22  0  0  0  0  0  0  0  0999 V2000
   -1.3673    0.9893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3673    0.1643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6529   -0.2482    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0616    0.1643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0616    0.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6529    1.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0793   -0.2467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6529    2.2240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7736   -0.2467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7736    1.4004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4856    0.9893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8598   -1.0672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6668   -1.2387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0793   -0.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5273    0.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3078   -1.6803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5628   -2.4649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3697   -2.6365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9218   -2.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0616    2.6365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7716   -2.0865    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  2  7  1  0
  6  8  1  0
  4  9  1  0
  5 10  1  0
 10 11  2  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15  9  1  0
 12 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 13  1  0
  8 20  1  0
M  END
>  <MOL_ID>
molbank-2022-M1426-s002

>  <DOI>
10.3390/M1426

$$$$

File : molbank-2022-M1426-s002-mod.mol

 21 22  0  0  0  0  0  0  0  0999 V2000
   -1.2573    3.0085    0.2591 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9769    2.5135    1.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0708    1.7939    1.0524 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4947    1.5302   -0.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7570    2.0319   -1.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5995    2.7927   -1.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5763    2.7609    2.5535 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8557    3.2979   -2.0132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6335    0.7804   -0.3824 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1675    1.7790   -2.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2166    1.2068   -2.8209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9352    1.2875   -0.3912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8701    0.2914   -0.6246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1417   -1.0245   -0.7821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6559   -0.6661   -0.6158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3750    2.6002   -0.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7206    2.8953   -0.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6457    1.8932   -0.4825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2175    0.5930   -0.6754 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3001    4.0563   -1.6513 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3001    9.0563    7.5535 I   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  2  7  1  0
  6  8  1  0
  4  9  1  0
  5 10  1  0
 10 11  2  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15  9  1  0
 12 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 13  1  0
  8 20  1  0
M  END
>  <MOL_ID>
molbank-2022-M1426-s002-mod

>  <DOI>
10.3390/M1426

$$$$

File : molbank-2022-M1425-s002.mol

 20 21  0  0  0  0  0  0  0  0999 V2000
   -0.6901   -1.3397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5151   -1.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7662   -2.1296    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.0963   -2.6112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4313   -2.1230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2085   -0.6698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5495   -2.3884    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.5478    0.0822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6124   -0.7520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0662    0.7520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7547    0.6698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2363    1.3397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0613    1.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3124    2.1296    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6425    2.6112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9775    2.1230    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.5495    0.6787    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1916    2.3741    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.0033   -0.6787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0940   -0.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 19  1  0
 11 20  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  1  2  0
  1  6  1  0
  3  7  1  0
  6  8  2  0
  6  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 12  2  0
 13 17  1  0
 16 18  1  0
M  CHG  4   3   1   7  -1  16   1  18  -1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  1  19
M  SBL   1  1   1
M  SMT   1 ^Me
M  SBV   1   1    0.4882   -0.6650
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  1  20
M  SBL   2  1   2
M  SMT   2 Me
M  SBV   2   2   -0.3393    0.7520
M  END
>  <MOL_ID>
molbank-2022-M1425-s002

>  <DOI>
10.3390/M1425

$$$$

File : molbank-2022-M1425-s002-mod.mol

 20 21  0  0  0  0  0  0  0  0999 V2000
   -6.3360    0.5881    2.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2118    0.5002    1.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4450    0.5944    1.5482 N   0  3  0  0  0  0  0  0  0  0  0  0
   -8.4370    0.7539    2.9557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0848    0.7422    3.3790 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8594    0.5212    2.2949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5944    0.5509    0.7223 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.2189    0.4481    1.1488 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1539    0.5355    3.4790 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9303    0.3898    1.1327 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2935    0.3171   -0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8258    0.2506   -0.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1538    1.3622   -0.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3036    0.7293   -0.0793 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1109   -0.4624   -0.0321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0447   -0.8153    0.0037 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.0852    2.7289   -0.1245 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4909   -2.1579    0.0615 O   0  5  0  0  0  0  0  0  0  0  0  0
   -6.7616    0.3257   -0.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0648    0.3014   -1.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 19  1  0
 11 20  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  1  2  0
  1  6  1  0
  3  7  1  0
  6  8  2  0
  6  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 12  2  0
 13 17  1  0
 16 18  1  0
M  CHG  4   3   1   7  -1  16   1  18  -1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  1  19
M  SBL   1  1   1
M  SMT   1 ^Me
M  SBV   1   1    0.4882   -0.6650
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  1  20
M  SBL   2  1   2
M  SMT   2 Me
M  SBV   2   2   -0.3393    0.7520
M  END
>  <MOL_ID>
molbank-2022-M1425-s002-mod

>  <DOI>
10.3390/M1425

$$$$

File : molbank-2022-M1424-s002.mol

 28 28  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.5763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4240   -1.3984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4240   -1.3984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7120   -0.9874    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1231   -0.2754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9452   -0.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3563   -0.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3563    0.4366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3009   -1.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7120   -2.4113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3009   -3.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5341   -2.4113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7120    0.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7120    3.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7120    1.4791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4240    1.8901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4240    2.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4240    0.2459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7120   -0.9874    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.1231   -0.2754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3563   -0.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9452   -0.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3009   -1.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5341   -2.4113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7120   -2.4113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0
  5  2  2  0
  1  3  1  0
  3 14  1  0
  1 22  1  0
 22  4  2  0
 11 12  1  0
 11 13  1  0
 10 11  1  0
  7  8  1  0
  7  9  1  0
  6  7  1  0
  5  6  1  0
  5 10  1  0
 20 15  2  0
 20 19  1  0
 18 19  2  0
 18 14  1  0
 17 18  1  0
 16 17  2  0
 15 16  1  0
 14 21  2  0
 27 28  1  0
 26 28  1  0
 24 25  1  0
 23 25  1  0
 22 23  1  0
 22 26  1  0
M  END
>  <MOL_ID>
molbank-2022-M1424-s002

>  <DOI>
10.3390/M1424

$$$$

File : molbank-2022-M1424-s002-mod.mol

 28 28  0  0  0  0  0  0  0  0999 V2000
   -2.0236   -3.0800    0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2580   -5.5924    0.6630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6495   -2.5769    0.0882 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0998   -3.5690    2.6778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0005   -4.8574   -0.3853 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5107   -5.4103   -0.4610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8255   -6.7957   -0.6143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5314   -7.3007    0.6457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7459   -6.9789   -1.8227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2775   -5.0746   -1.8074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9807   -6.3669   -2.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5861   -6.4929   -3.7397 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5362   -6.5486   -2.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4162   -1.2496    0.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5681    0.2091    0.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5121    1.0993    0.1909 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2157    0.6321    0.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9706   -0.7419    0.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0405   -1.6345    0.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3321   -1.1541    0.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3459   -0.4699    0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8423   -2.8340    1.6295 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8627   -1.2643    1.9869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2220    0.7692    3.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3438   -0.7559    3.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3525   -3.3869    1.5538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5759   -4.0095    2.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2223   -3.4324    2.6866 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0
  5  2  2  0
  1  3  1  0
  3 14  1  0
  1 22  1  0
 22  4  2  0
 11 12  1  0
 11 13  1  0
 10 11  1  0
  7  8  1  0
  7  9  1  0
  6  7  1  0
  5  6  1  0
  5 10  1  0
 20 15  2  0
 20 19  1  0
 18 19  2  0
 18 14  1  0
 17 18  1  0
 16 17  2  0
 15 16  1  0
 14 21  2  0
 27 28  1  0
 26 28  1  0
 24 25  1  0
 23 25  1  0
 22 23  1  0
 22 26  1  0
M  END
>  <MOL_ID>
molbank-2022-M1424-s002-mod

>  <DOI>
10.3390/M1424

$$$$

File : molbank-2022-M1423-s002.mol

 32 35  0  0  0  0  0  0  0  0999 V2000
   26.1879   -8.8882    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   26.1879   -9.6623    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   26.8583  -10.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5286   -9.6623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1990  -10.0493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.9731  -10.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3601  -10.7197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1342  -10.7197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5212  -10.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1342   -9.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3601   -9.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3734  -11.4559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.7472  -11.9109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.1209  -11.4559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.8583   -8.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5286   -8.8882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1990   -8.5012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.9731   -8.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3601   -9.1715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1342   -9.1715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5212   -8.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1342   -7.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3601   -7.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1209   -7.0946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.7472   -6.6396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.3734   -7.0946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.2953  -10.0493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.2953  -10.0493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.2953  -10.0493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.2953   -8.5012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.2953   -8.5012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.2953   -8.5012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  6  2  0
  9 27  1  0
 12  8  2  0
 13 12  1  0
 14 13  1  0
  7 14  2  0
  1 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 18  1  0
 24 23  2  0
 25 24  1  0
 26 25  1  0
 22 26  2  0
 21 30  1  0
 27 28  2  0
 27 29  1  0
 30 31  2  0
 30 32  1  0
M  CHG  4  27   1  29  -1  30   1  32  -1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  27  28  29
M  SBL   1  1  12
M  SMT   1 ^NO2
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  3  30  31  32
M  SBL   2  1  31
M  SMT   2 ^NO2
M  END
>  <MOL_ID>
molbank-2022-M1423-s002

>  <DOI>
10.3390/M1423

$$$$

File : molbank-2022-M1423-s002-mod.mol

 32 35  0  0  0  0  0  0  0  0999 V2000
   -9.0240    2.0213    1.9346 S   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0418    2.8559    0.0623 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5487    3.8861    0.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3098    2.9884    0.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1039    3.8203    0.0478 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8475    3.2238    0.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6372    4.0372    0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3246    3.3432    0.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3067    1.9367    0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4710    1.2418    0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7214    1.8640    0.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4730    4.3396    0.0283 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0883    5.3873    0.0371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3002    5.2993    0.0422 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8265    3.2890    2.9542 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3132    3.3623    2.6003 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9613    4.3861    3.4237 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3221    4.6356    3.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0675    3.9347    2.3752 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4352    4.1665    2.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1118    5.0941    2.9341 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4376    5.8719    3.8928 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9839    5.6469    4.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6813    6.5132    5.0253 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6832    7.1242    5.3408 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7036    6.8237    4.7538 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0144    1.2138    0.0087 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0320    1.8371    0.0021 O   0  0  0  0  0  0  0  0  0  0  0  0
  -17.5628    5.2890    2.7118 N   0  0  0  0  0  0  0  0  0  0  0  0
  -18.1475    4.6164    1.8817 O   0  0  0  0  0  0  0  0  0  0  0  0
  -18.1715    6.1221    3.3591 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  6  2  0
  9 27  1  0
 12  8  2  0
 13 12  1  0
 14 13  1  0
  7 14  2  0
  1 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 18  1  0
 24 23  2  0
 25 24  1  0
 26 25  1  0
 22 26  2  0
 21 30  1  0
 27 28  2  0
 27 29  1  0
 30 31  2  0
 30 32  1  0
M  CHG  4  27   1  29  -1  30   1  32  -1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  27  28  29
M  SBL   1  1  12
M  SMT   1 ^NO2
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  3  30  31  32
M  SBL   2  1  31
M  SMT   2 ^NO2
M  END
>  <MOL_ID>
molbank-2022-M1423-s002-mod

>  <DOI>
10.3390/M1423

$$$$

File : molbank-2022-M1422-s002.mol

 30 33  0  0  0  0  0  0  0  0999 V2000
   -2.4431   -0.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4431   -1.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7286   -1.4416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0142   -1.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0142   -0.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7286    0.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2997   -1.4416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4148   -1.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4148   -0.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2997    0.2084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1268   -1.4402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1268   -2.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8412   -2.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5557   -2.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5557   -1.4402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8412   -1.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7286    1.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4431    1.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1576    1.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1576    0.2084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2997   -2.2637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9797    1.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5686    1.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2677   -2.6762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9797   -2.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0166    1.4445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0166    2.2666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3046    2.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1551   -1.4402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1551   -2.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  5  1  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  6 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20  1  1  0
  7 21  2  0
 19 22  1  0
 19 23  1  0
 24 25  1  0
 14 24  1  0
 27 28  1  0
 26 27  1  0
 17 26  1  1
 29 30  1  0
  2 29  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  24  25
M  SBL   1  1  28
M  SMT   1 OCH3
M  SBV   1  28   -0.7120    0.4111
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  3  26  27  28
M  SBL   2  1  31
M  SMT   2 OCH2CH3
M  SBV   2  31   -0.7120   -0.4111
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  2  29  30
M  SBL   3  1  33
M  SMT   3 OCH3
M  SBV   3  33    0.7120    0.4111
M  END
>  <MOL_ID>
molbank-2022-M1422-s002

>  <DOI>
10.3390/M1422

$$$$

File : molbank-2022-M1422-s002-mod.mol

 30 33  0  0  0  0  0  0  0  0999 V2000
    1.1425    2.3805   -0.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4270    1.8375   -0.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5978    0.4765   -0.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4815   -0.3593   -0.4372 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1928    0.1766   -0.2800 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0368    1.5553   -0.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6131   -1.8215   -0.5845 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3589   -2.5556   -0.8397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8154   -1.8967   -0.6590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8849   -0.6312   -0.2470 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3795   -3.9719   -1.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0987   -4.3175   -2.5430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0782   -5.6354   -2.9497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4184   -6.6169   -2.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8949   -6.2759   -0.8447 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8824   -4.9591   -0.4344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3552    2.1084    0.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3596    3.6059   -0.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1901    4.2585    0.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0288    3.7302   -0.0691 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6897   -2.3873   -0.5001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2914    3.9396    1.9471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2264    5.7739    0.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4376   -7.9145   -2.5068 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9620   -8.8728   -1.5856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2493    1.4325   -0.8640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6073    1.4173   -0.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4515    0.5857   -1.3873 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5105    2.6596   -0.3478 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7902    2.0429   -0.5036 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  5  1  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  6 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20  1  1  0
  7 21  2  0
 19 22  1  0
 19 23  1  0
 24 25  1  0
 14 24  1  0
 27 28  1  0
 26 27  1  0
 17 26  1  0
 29 30  1  0
  2 29  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  24  25
M  SBL   1  1  28
M  SMT   1 OCH3
M  SBV   1  28   -0.7120    0.4111
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  3  26  27  28
M  SBL   2  1  31
M  SMT   2 OCH2CH3
M  SBV   2  31   -0.7120   -0.4111
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  2  29  30
M  SBL   3  1  33
M  SMT   3 OCH3
M  SBV   3  33    0.7120    0.4111
M  END
>  <MOL_ID>
molbank-2022-M1422-s002-mod

>  <DOI>
10.3390/M1422

$$$$

File : molbank-2022-M1421-s002.mol

 41 46  0  0  0  0  0  0  0  0  1 V2000
    8.7278   -5.9823    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5624   -6.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5624   -7.4245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7278   -7.9052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8932   -7.4245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0653   -7.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2307   -7.4245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2307   -6.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0653   -5.9823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8932   -6.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3903   -5.9823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7278   -5.0209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0595   -8.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2249   -9.3474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3903   -8.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3903   -7.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2249   -7.4245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0595   -7.9052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2249   -6.4631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5624   -9.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5624  -10.3088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7278  -10.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8932  -10.3088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8932   -9.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7278   -8.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0653  -10.7896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8874   -9.3474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8874  -10.3088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0595  -10.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0595  -11.7510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8874  -12.2317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7220  -11.7510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7220  -10.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8874   -7.4245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8874   -6.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7220   -5.9823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5566   -6.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5566   -7.4245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7220   -7.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2350  -10.3129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071  -10.7937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
  5 10  2  0  0  0  0
  2 11  2  0  0  0  0
  1 12  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 17 19  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 20 25  2  0  0  0  0
 23 26  1  0  0  0  0
 15 20  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 28 33  1  0  0  0  0
 27 28  1  0  0  0  0
 13 27  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 34 39  1  0  0  0  0
 18 34  1  0  0  0  0
  3 16  1  0  0  0  0
 40 26  1  0  0  0  0
 41 40  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2022-M1421-s002

>  <DOI>
10.3390/M1421

$$$$

File : molbank-2022-M1421-s002-mod.mol

 41 46  0  0  0  0  0  0  0  0  1 V2000
   -6.6813    5.0222   -1.3224 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6376    4.1652   -1.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9023    3.8795   -0.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2601    4.4647    1.0133 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2974    5.3232    1.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6610    5.9359    2.2562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7115    6.8062    2.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4294    7.0950    1.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0922    6.5063   -0.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0252    5.6162   -0.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3110    3.6326   -2.4011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4350    5.3235   -2.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6450    1.2471   -0.1436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4319    2.5437   -0.0562 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4441    3.4170   -0.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7657    2.9451   -0.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9762    1.5455   -0.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9014    0.7294   -0.2183 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1045    1.0891   -0.2767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1755    4.8672    0.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    5.3561    1.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0522    6.7085    1.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6719    7.5861    0.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5431    7.1037   -0.7480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7920    5.7521   -0.8416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4251    8.9184    0.3068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5737    0.3964   -0.1539 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7889    0.9345   -0.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7465   -0.1015    0.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1696    0.4604    0.4373 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5903    0.7823   -0.9981 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6327    1.8183   -1.5901 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2096    1.2564   -1.5896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0880   -0.7209   -0.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8761   -1.2099    0.9087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0711   -2.7246    0.8149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8437   -3.0612   -0.4621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0556   -2.5722   -1.6789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8606   -1.0575   -1.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0954    9.7640   -0.6301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6957   11.2195   -0.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
  5 10  2  0  0  0  0
  2 11  2  0  0  0  0
  1 12  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 17 19  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 20 25  2  0  0  0  0
 23 26  1  0  0  0  0
 15 20  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 28 33  1  0  0  0  0
 27 28  1  0  0  0  0
 13 27  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 34 39  1  0  0  0  0
 18 34  1  0  0  0  0
  3 16  1  0  0  0  0
 40 26  1  0  0  0  0
 41 40  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2022-M1421-s002-mod

>  <DOI>
10.3390/M1421

$$$$

File : molbank-2022-M1420-s002.mol

 46 66  0  0  0  0  0  0  0  0999 V2000
    4.9529   -1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2774   -1.4507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2777   -2.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9267   -2.2317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9258   -1.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2498   -1.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6025   -2.6212    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6034   -3.4012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2794   -3.7904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9293   -4.5720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9284   -3.7920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2803   -4.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2523   -3.4031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9564   -4.9593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6313   -4.5683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5774   -3.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6053   -4.9612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6065   -5.7412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2826   -6.1301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9318   -6.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2842   -6.9101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9604   -7.2988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9336   -6.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2592   -7.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3074   -4.8031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0195   -4.5895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5423   -4.9779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3902   -5.3236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1534   -5.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1384   -3.9512    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
    6.5823   -2.8661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8829   -2.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6603   -2.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8402   -2.9166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1740   -3.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0553   -2.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8185   -3.0069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3335   -3.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9013   -3.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1892   -3.6503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2513   -2.0427    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0174   -1.2949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3335   -0.9180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2469   -0.6426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7583   -1.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9217   -0.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  2  3  1  0
  3  7  1  0
  7  4  1  0
  4  5  1  0
  5  6  1  0
  7  8  1  0
  8  9  1  0
  9 12  2  0
 12 17  1  0
 17 10  2  0
 10 11  1  0
 11  8  2  0
 11 13  1  0
 12 14  1  0
 13 16  2  0
 14 15  2  0
 15 25  1  0
 16 39  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 19 21  1  0
 20 23  1  0
 21 22  1  0
 23 24  1  0
 25 26  1  0
 28 25  1  0
 27 29  1  0
 29 28  1  0
 26 27  1  0
 25 30  1  0
 30 26  1  0
 30 27  1  0
 30 28  1  0
 29 30  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 31  1  0
 31 32  1  0
 31 30  1  0
 32 30  1  0
 33 30  1  0
 30 34  1  0
 30 35  1  0
 39 40  1  0
 40 38  1  0
 38 36  1  0
 36 37  1  0
 37 39  1  0
 36 41  1  0
 41 37  1  0
 41 38  1  0
 39 41  1  0
 40 41  1  0
 43 44  1  0
 44 46  1  0
 46 45  1  0
 45 42  1  0
 42 43  1  0
 42 41  1  0
 43 41  1  0
 44 41  1  0
 41 45  1  0
 41 46  1  0
M  END
>  <MOL_ID>
molbank-2022-M1420-s002

>  <DOI>
10.3390/M1420

$$$$

File : molbank-2022-M1420-s002-mod.mol

 46 66  0  0  0  0  0  0  0  0999 V2000
    4.9529   -1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2774   -1.4507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2777   -2.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9267   -2.2317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9258   -1.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2498   -1.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6025   -2.6212    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6034   -3.4012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2794   -3.7904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9293   -4.5720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9284   -3.7920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2803   -4.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2523   -3.4031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9564   -4.9593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6313   -4.5683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5774   -3.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6053   -4.9612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6065   -5.7412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2826   -6.1301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9318   -6.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2842   -6.9101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9604   -7.2988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9336   -6.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2592   -7.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3074   -4.8031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0195   -4.5895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5423   -4.9779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3902   -5.3236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1534   -5.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1384   -3.9512    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
    6.5823   -2.8661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8829   -2.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6603   -2.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8402   -2.9166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1740   -3.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0553   -2.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8185   -3.0069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3335   -3.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9013   -3.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1892   -3.6503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2513   -2.0427    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0174   -1.2949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3335   -0.9180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2469   -0.6426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7583   -1.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9217   -0.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  2  3  1  0
  3  7  1  0
  7  4  1  0
  4  5  1  0
  5  6  1  0
  7  8  1  0
  8  9  1  0
  9 12  2  0
 12 17  1  0
 17 10  2  0
 10 11  1  0
 11  8  2  0
 11 13  1  0
 12 14  1  0
 13 16  2  0
 14 15  2  0
 15 25  1  0
 16 39  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 19 21  1  0
 20 23  1  0
 21 22  1  0
 23 24  1  0
 25 26  1  0
 28 25  1  0
 27 29  1  0
 29 28  1  0
 26 27  1  0
 25 30  1  0
 30 26  1  0
 30 27  1  0
 30 28  1  0
 29 30  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 31  1  0
 31 32  1  0
 31 30  1  0
 32 30  1  0
 33 30  1  0
 30 34  1  0
 30 35  1  0
 39 40  1  0
 40 38  1  0
 38 36  1  0
 36 37  1  0
 37 39  1  0
 36 41  1  0
 41 37  1  0
 41 38  1  0
 39 41  1  0
 40 41  1  0
 43 44  1  0
 44 46  1  0
 46 45  1  0
 45 42  1  0
 42 43  1  0
 42 41  1  0
 43 41  1  0
 44 41  1  0
 41 45  1  0
 41 46  1  0
M  END
>  <MOL_ID>
molbank-2022-M1420-s002-mod

>  <DOI>
10.3390/M1420

$$$$

File : molbank-2022-M1419-s002.mol

 46 52  0  0  1  0  0  0  0  0999 V2000
   -1.6325    2.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8875    2.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6941    1.9473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3352    1.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5148    1.5916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1790    0.8382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7926    0.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5065    0.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2209    0.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9353    0.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6498    0.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6498   -0.5385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9353   -0.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2209   -0.5385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2209   -1.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5065   -0.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7926   -0.5385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9353   -0.1260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9353   -1.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6498   -2.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3642   -1.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3642   -0.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3642   -0.1260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0786   -0.5385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7930   -0.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7930   -1.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0786   -2.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6661   -2.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4911   -2.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5075   -2.1885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0387   -0.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0473   -0.8697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6288    0.4354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3822    0.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0496    0.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8030    0.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4704    0.7345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2244    0.3988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3957   -0.4079    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2161   -0.4944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5513    0.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9383    0.8113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1101    1.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8945    1.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5075    1.3211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3362    0.5139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  4  2  1  6
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  4  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  9 14  1  0
 14 15  1  6
 14 16  1  0
 16 17  1  0
  7 17  1  0
 13 18  1  1
 13 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 12 22  1  0
 22 23  1  1
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 21 27  1  0
 27 28  1  0
 27 29  1  0
 26 30  1  1
  7 31  1  1
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 38 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 41 46  1  0
M  END
>  <MOL_ID>
molbank-2022-M1419-s002

>  <DOI>
10.3390/M1419

$$$$

File : molbank-2022-M1419-s002-mod.mol

 46 52  0  0  1  0  0  0  0  0999 V2000
   -1.9852    2.9880    5.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2374    2.3655    4.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0642    2.4910    4.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9895    1.5957    3.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0334    2.5157    2.4753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3757    1.7933    2.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9712    0.3248    2.7585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8251    0.4698    3.7591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1516   -0.8875    3.9371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9277   -0.7986    4.8493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2855   -2.1836    5.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3186   -3.1575    5.5619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5167   -3.2602    4.6329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1716   -1.8724    4.5062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6179   -1.4002    5.8948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4269   -1.9546    3.6338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0370   -0.5776    3.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1012   -3.7037    3.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5382   -4.2701    5.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8538   -5.6222    5.4128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860   -5.4088    6.4826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6874   -4.4947    5.9551 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0990   -5.1000    4.8007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2967   -4.2272    7.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8971   -5.5485    7.5814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1876   -6.4682    8.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3219   -6.6953    7.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5042   -7.2803    7.9392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9163   -7.7578    6.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3931   -7.7350    8.4624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5091   -0.2194    1.4325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1487   -1.0809    0.8770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3866    0.2527    0.8677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0016   -0.3179   -0.4108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7075    0.3400   -0.8939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3017   -0.2613   -2.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9070    0.3531   -2.6922 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3711   -0.1351   -3.9377 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7730   -1.1304   -4.7248 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4711   -1.3103   -5.7903 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5440   -0.4944   -5.7902 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4997    0.2687   -4.6106 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4977    1.2019   -4.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5166    1.3736   -5.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5660    0.6227   -6.4130 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5999   -0.2995   -6.6906 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  4  2  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  4  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  9 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
  7 17  1  0
 13 18  1  0
 13 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 12 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 21 27  1  0
 27 28  1  0
 27 29  1  0
 26 30  1  0
  7 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 38 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 41 46  1  0
M  END
>  <MOL_ID>
molbank-2022-M1419-s002-mod

>  <DOI>
10.3390/M1419

$$$$

File : molbank-2022-M1418-s002.mol

 17 19  0  0  0  0  0  0  0  0999 V2000
   -0.2760   -1.5011    0.0000 Se  0  0  0  0  0  0  0  0  0  0  0  0
    0.6218   -1.5011    0.0000 Se  0  0  0  0  0  0  0  0  0  0  0  0
    1.2051   -0.9177    0.0000 Se  0  0  0  0  0  0  0  0  0  0  0  0
    1.2051   -0.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6218    0.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2032    0.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7866   -0.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7866   -0.9177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8353    1.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6322    1.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2155    0.9177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0020    0.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5011   -1.3302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2155   -0.9177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2155   -0.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5011    0.3198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5190    1.2529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  1  8  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12  4  2  0
  9  5  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16  7  2  0
 13  8  2  0
  6 17  1  0
M  END
>  <MOL_ID>
molbank-2022-M1418-s002

>  <DOI>
10.3390/M1418

$$$$

File : molbank-2022-M1418-s002-mod.mol

 17 19  0  0  0  0  0  0  0  0999 V2000
    3.7548    0.1835    2.9278 Se  0  0  0  0  0  0  0  0  0  0  0  0
    4.1047    2.5539    2.5627 Se  0  0  0  0  0  0  0  0  0  0  0  0
    4.0924    2.3755    0.1462 Se  0  0  0  0  0  0  0  0  0  0  0  0
    2.3934    1.3692    0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4186    0.0358   -0.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6451   -0.8082   -0.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9834   -0.6899    0.4642 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2217   -0.4420    1.7539 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2006   -0.6618   -0.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0099    0.0304    0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0044    1.4129    0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2094    2.0937    0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4921   -0.5208    2.3084 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5757   -0.7513    1.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3620   -0.9064    0.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0838   -0.8867   -0.3891 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9180   -0.8226   -1.5949 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  1  8  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12  4  2  0
  9  5  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16  7  2  0
 13  8  2  0
  6 17  1  0
M  END
>  <MOL_ID>
molbank-2022-M1418-s002-mod

>  <DOI>
10.3390/M1418

$$$$

File : molbank-2022-M1417-s002.mol

 15 16  0  0  0  0  0  0  0  0999 V2000
   27.9895   -6.2329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9895   -7.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1485   -8.2405    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.3076   -7.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3076   -6.2329    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.1485   -5.5637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1485   -4.2253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.4667   -5.5637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6258   -6.2329    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.6258   -7.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4667   -8.2405    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.7849   -8.2405    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   31.4667   -4.2253    0.0000 Ar  0  0  0  0  0  0  0  0  0  0  0  0
   26.8304   -8.2405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8304   -5.5637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  2  0
  8  5  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
  4 11  1  0
 10 12  2  0
  8 13  1  0
  2 14  1  0
  1 15  1  0
A   14
R1
A   15
R2
M  END
>  <MOL_ID>
molbank-2022-M1417-s002

>  <DOI>
10.3390/M1417

$$$$

File : molbank-2022-M1417-s002-mod.mol

 15 16  0  0  0  0  0  0  0  0999 V2000
    3.5773    2.9181   -0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4994    1.5560   -0.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3152    0.9503   -0.0146 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1869    1.6359   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    2.9974    0.0057 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3817    3.6615   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4063    4.8813    0.0055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0623    3.7297    0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2993    2.9315    0.0284 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1974    1.5877    0.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0111    0.9658    0.0074 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6277    0.6468    0.0190 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1077    4.9161   -1.5886 Ar  0  0  0  0  0  0  0  0  0  0  0  0
    4.7619    0.7332   -0.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9149    3.6123   -0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  2  0
  8  5  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
  4 11  1  0
 10 12  2  0
  8 13  1  0
  2 14  1  0
  1 15  1  0
A   14
R1
A   15
R2
M  END
>  <MOL_ID>
molbank-2022-M1417-s002-mod

>  <DOI>
10.3390/M1417

$$$$

File : molbank-2022-M1415-s002.mol

 12 12  0  0  0  0  0  0  0  0999 V2000
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  1  8  1  0
  2  9  1  0
  3 10  1  0
  4 11  1  0
  5 12  1  0
M  END
>  <MOL_ID>
molbank-2022-M1415-s002

>  <DOI>
10.3390/M1415

$$$$

File : molbank-2022-M1415-s002-mod.mol

 12 12  0  0  0  0  0  0  0  0999 V2000
   -0.0215    1.7317    0.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1698    2.4413    0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1509    3.8314    0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0591    4.5083    0.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2504    3.7988    0.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2316    2.4087    0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4008    1.7122    0.0227 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3575    1.7770   -0.0105 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3202    4.5279    0.0047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0827    6.2441    0.0350 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4381    4.4631    0.0463 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  1  8  1  0
  2  9  1  0
  3 10  1  0
  4 11  1  0
  5 12  1  0
M  END
>  <MOL_ID>
molbank-2022-M1415-s002-mod

>  <DOI>
10.3390/M1415

$$$$

File : molbank-2022-M1414-s003.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 20 1 0 0
M  V30 BEGIN ATOM
M  V30 1 C -2.501011 0.820958 0.000000 0
M  V30 2 C -2.497188 -0.001168 0.000000 0
M  V30 3 C -1.783294 -0.408921 0.000000 0
M  V30 4 C -1.073223 0.005453 0.000000 0
M  V30 5 C -1.077045 0.827580 0.000000 0
M  V30 6 C -1.790940 1.235332 0.000000 0
M  V30 7 C -1.794763 2.057460 0.000000 0
M  V30 8 C -2.508657 2.465212 0.000000 0
M  V30 9 C -1.779471 -1.231048 0.000000 0
M  V30 10 N -1.063090 -1.640222 0.000000 0
M  V30 11 C -0.350544 -1.224403 0.000000 0
M  V30 12 C -1.059254 -2.465212 0.000000 0
M  V30 13 C -1.066926 -0.815230 0.000000 0 CHG=1
M  V30 14 C 0.365837 -1.633577 0.000000 0
M  V30 15 O 0.369673 -2.458568 0.000000 0
M  V30 16 C 1.078381 -1.217759 0.000000 0
M  V30 17 S 1.794763 -1.626932 0.000000 0
M  V30 18 O 2.202515 -0.913037 0.000000 0
M  V30 19 O 1.387009 -2.340826 0.000000 0
M  V30 20 O 2.508657 -2.034684 0.000000 0 CHG=-1
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 17 18
M  V30 2 2 17 19
M  V30 3 1 17 20
M  V30 4 1 16 17
M  V30 5 2 1 2
M  V30 6 1 2 3
M  V30 7 2 3 4
M  V30 8 1 4 5
M  V30 9 2 5 6
M  V30 10 1 6 1
M  V30 11 1 6 7
M  V30 12 2 7 8
M  V30 13 1 3 9
M  V30 14 1 9 10
M  V30 15 1 10 11
M  V30 16 1 10 12
M  V30 17 1 10 13
M  V30 18 1 11 14
M  V30 19 1 14 15
M  V30 20 1 14 16
M  V30 END BOND
M  V30 BEGIN SGROUP
M  V30 1 SUP 1 ATOMS=(4 17 18 19 20) XBONDS=(1 4) LABEL=SO3 CSTATE=(4 4 -
M  V30 -0.716381 0.409173 0)
M  V30 END SGROUP
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2022-M1414-s003

>  <DOI>
10.3390/M1414

$$$$

File : molbank-2022-M1414-s003-mod.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 20 1 0 0
M  V30 BEGIN ATOM
M  V30 1 C -2.501011 0.820958 0.000000 0
M  V30 2 C -2.497188 -0.001168 0.000000 0
M  V30 3 C -1.783294 -0.408921 0.000000 0
M  V30 4 C -1.073223 0.005453 0.000000 0
M  V30 5 C -1.077045 0.827580 0.000000 0
M  V30 6 C -1.790940 1.235332 0.000000 0
M  V30 7 C -1.794763 2.057460 0.000000 0
M  V30 8 C -2.508657 2.465212 0.000000 0
M  V30 9 C -1.779471 -1.231048 0.000000 0
M  V30 10 N -1.063090 -1.640222 0.000000 0
M  V30 11 C -0.350544 -1.224403 0.000000 0
M  V30 12 C -1.059254 -2.465212 0.000000 0
M  V30 13 C -1.066926 -0.815230 0.000000 0 CHG=1
M  V30 14 C 0.365837 -1.633577 0.000000 0
M  V30 15 O 0.369673 -2.458568 0.000000 0
M  V30 16 C 1.078381 -1.217759 0.000000 0
M  V30 17 S 1.794763 -1.626932 0.000000 0
M  V30 18 O 2.202515 -0.913037 0.000000 0
M  V30 19 O 1.387009 -2.340826 0.000000 0
M  V30 20 O 2.508657 -2.034684 0.000000 0 CHG=-1
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 17 18
M  V30 2 2 17 19
M  V30 3 1 17 20
M  V30 4 1 16 17
M  V30 5 2 1 2
M  V30 6 1 2 3
M  V30 7 2 3 4
M  V30 8 1 4 5
M  V30 9 2 5 6
M  V30 10 1 6 1
M  V30 11 1 6 7
M  V30 12 2 7 8
M  V30 13 1 3 9
M  V30 14 1 9 10
M  V30 15 1 10 11
M  V30 16 1 10 12
M  V30 17 1 10 13
M  V30 18 1 11 14
M  V30 19 1 14 15
M  V30 20 1 14 16
M  V30 END BOND
M  V30 BEGIN SGROUP
M  V30 1 SUP 1 ATOMS=(4 17 18 19 20) XBONDS=(1 4) LABEL=SO3 CSTATE=(4 4 -
M  V30 -0.716381 0.409173 0)
M  V30 END SGROUP
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2022-M1414-s003-mod

>  <DOI>
10.3390/M1414

$$$$

File : molbank-2022-M1414-s002.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 23 1 0 0
M  V30 BEGIN ATOM
M  V30 1 C -3.000102 1.447576 0.000000 0
M  V30 2 C -2.996279 0.625449 0.000000 0
M  V30 3 C -2.282384 0.217696 0.000000 0
M  V30 4 C -1.572313 0.632070 0.000000 0
M  V30 5 C -1.576136 1.454198 0.000000 0
M  V30 6 C -2.290030 1.861950 0.000000 0
M  V30 7 C -2.293853 2.684077 0.000000 0
M  V30 8 C -3.007747 3.091829 0.000000 0
M  V30 9 C -2.278562 -0.604431 0.000000 0
M  V30 10 N -1.564667 -1.012184 0.000000 0
M  V30 11 C -1.474930 -1.829407 0.000000 0
M  V30 12 C -0.669973 -1.996597 0.000000 0
M  V30 13 N -0.262220 -1.282703 0.000000 0 CHG=1
M  V30 14 C -0.815172 -0.674302 0.000000 0
M  V30 15 C 0.555003 -1.192965 0.000000 0
M  V30 16 C 1.041330 -1.855833 0.000000 0
M  V30 17 C 1.858553 -1.766095 0.000000 0
M  V30 18 O 0.710433 -2.608438 0.000000 0
M  V30 19 S 2.344880 -2.428962 0.000000 0
M  V30 20 O 3.007747 -1.942634 0.000000 0
M  V30 21 O 1.682012 -2.915290 0.000000 0
M  V30 22 O 2.831208 -3.091829 0.000000 0 CHG=-1
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 19 20
M  V30 2 2 19 21
M  V30 3 1 19 22
M  V30 4 1 17 19
M  V30 5 2 1 2
M  V30 6 1 2 3
M  V30 7 2 3 4
M  V30 8 1 4 5
M  V30 9 2 5 6
M  V30 10 1 6 1
M  V30 11 1 6 7
M  V30 12 2 7 8
M  V30 13 1 3 9
M  V30 14 1 9 10
M  V30 15 1 10 11
M  V30 16 2 11 12
M  V30 17 1 12 13
M  V30 18 2 13 14
M  V30 19 1 14 10
M  V30 20 1 13 15
M  V30 21 1 15 16
M  V30 22 1 16 17
M  V30 23 1 16 18
M  V30 END BOND
M  V30 BEGIN SGROUP
M  V30 1 SUP 1 ATOMS=(4 19 20 21 22) XBONDS=(1 4) LABEL="SO\s3" CSTATE=(4 4 -
M  V30 -0.486327 0.662867 0)
M  V30 END SGROUP
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2022-M1414-s002

>  <DOI>
10.3390/M1414

$$$$

File : molbank-2022-M1414-s002-mod.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 23 1 0 0
M  V30 BEGIN ATOM
M  V30 1 C -3.000102 1.447576 0.000000 0
M  V30 2 C -2.996279 0.625449 0.000000 0
M  V30 3 C -2.282384 0.217696 0.000000 0
M  V30 4 C -1.572313 0.632070 0.000000 0
M  V30 5 C -1.576136 1.454198 0.000000 0
M  V30 6 C -2.290030 1.861950 0.000000 0
M  V30 7 C -2.293853 2.684077 0.000000 0
M  V30 8 C -3.007747 3.091829 0.000000 0
M  V30 9 C -2.278562 -0.604431 0.000000 0
M  V30 10 N -1.564667 -1.012184 0.000000 0
M  V30 11 C -1.474930 -1.829407 0.000000 0
M  V30 12 C -0.669973 -1.996597 0.000000 0
M  V30 13 N -0.262220 -1.282703 0.000000 0 CHG=1
M  V30 14 C -0.815172 -0.674302 0.000000 0
M  V30 15 C 0.555003 -1.192965 0.000000 0
M  V30 16 C 1.041330 -1.855833 0.000000 0
M  V30 17 C 1.858553 -1.766095 0.000000 0
M  V30 18 O 0.710433 -2.608438 0.000000 0
M  V30 19 S 2.344880 -2.428962 0.000000 0
M  V30 20 O 3.007747 -1.942634 0.000000 0
M  V30 21 O 1.682012 -2.915290 0.000000 0
M  V30 22 O 2.831208 -3.091829 0.000000 0 CHG=-1
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 19 20
M  V30 2 2 19 21
M  V30 3 1 19 22
M  V30 4 1 17 19
M  V30 5 2 1 2
M  V30 6 1 2 3
M  V30 7 2 3 4
M  V30 8 1 4 5
M  V30 9 2 5 6
M  V30 10 1 6 1
M  V30 11 1 6 7
M  V30 12 2 7 8
M  V30 13 1 3 9
M  V30 14 1 9 10
M  V30 15 1 10 11
M  V30 16 2 11 12
M  V30 17 1 12 13
M  V30 18 2 13 14
M  V30 19 1 14 10
M  V30 20 1 13 15
M  V30 21 1 15 16
M  V30 22 1 16 17
M  V30 23 1 16 18
M  V30 END BOND
M  V30 BEGIN SGROUP
M  V30 1 SUP 1 ATOMS=(4 19 20 21 22) XBONDS=(1 4) LABEL="SO\s3" CSTATE=(4 4 -
M  V30 -0.486327 0.662867 0)
M  V30 END SGROUP
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2022-M1414-s002-mod

>  <DOI>
10.3390/M1414

$$$$

File : molbank-2022-M1413-s002.mol

 35 39  0  0  0  0  0  0  0  0999 V2000
   27.4512   -9.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4512   -9.8759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1268  -10.2659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8023   -9.8759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8023   -9.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1268   -8.7059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4779   -8.7059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1534   -9.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1534   -9.8759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4779  -10.2659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.4779  -11.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1534  -11.4360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.8023  -11.4360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0898  -11.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5678  -11.6984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9577  -12.3739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7208  -12.2117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.8288  -10.2659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8288  -11.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5044  -11.4360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1799  -11.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1799  -10.2659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5044   -9.8759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4779   -7.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1534   -7.5358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1534   -6.7558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4779   -6.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8023   -6.7558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8023   -7.5358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8288   -8.7059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4779   -5.5858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.4779   -5.5858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8288   -6.3658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.8288   -6.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7757   -8.7059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
  4 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 13  1  0
  9 18  1  1
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
  8 30  1  6
  7 24  1  1
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 27 31  1  0
 26 33  1  0
  1 35  1  0
 31 32  1  0
 33 34  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  1  30
M  SBL   1  1  27
M  SMT   1 ^Me
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  31  32
M  SBL   2  1  35
M  SMT   2 ^OMe
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  2  33  34
M  SBL   3  1  36
M  SMT   3 ^OMe
M  STY  1   4 SUP
M  SLB  1   4   4
M  SAL   4  1  35
M  SBL   4  1  37
M  SMT   4 ^Me
M  END
>  <MOL_ID>
molbank-2022-M1413-s002

>  <DOI>
10.3390/M1413

$$$$

File : molbank-2022-M1413-s002-mod.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 39 4 0 0
M  V30 BEGIN ATOM
M  V30 1 C 27.451259 -9.095975 0.000000 0
M  V30 2 C 27.451259 -9.875917 0.000000 0 HCOUNT=1
M  V30 3 C 28.126848 -10.265992 0.000000 0 HCOUNT=1
M  V30 4 C 28.802330 -9.875917 0.000000 0
M  V30 5 C 28.802330 -9.095975 0.000000 0
M  V30 6 C 28.126848 -8.705901 0.000000 0 HCOUNT=1
M  V30 7 N 29.477922 -10.265992 0.000000 0
M  V30 8 C 29.477922 -11.046038 0.000000 0
M  V30 9 O 30.153404 -11.436009 0.000000 0
M  V30 10 C 28.802330 -11.436009 0.000000 0
M  V30 11 C 28.089803 -11.118773 0.000000 0 HCOUNT=1
M  V30 12 C 27.567825 -11.698460 0.000000 0 HCOUNT=1
M  V30 13 C 27.957796 -12.373943 0.000000 0 HCOUNT=1
M  V30 14 O 28.720830 -12.211776 0.000000 0
M  V30 15 C 30.828886 -11.046038 0.000000 0 HCOUNT=1
M  V30 16 C 31.504472 -11.436009 0.000000 0 HCOUNT=1
M  V30 17 C 32.179958 -11.046038 0.000000 0 HCOUNT=1
M  V30 18 C 32.179958 -10.265992 0.000000 0 HCOUNT=1
M  V30 19 C 31.504472 -9.875917 0.000000 0 HCOUNT=1
M  V30 20 C 30.153404 -7.535883 0.000000 0 HCOUNT=1
M  V30 21 C 30.153404 -6.755837 0.000000 0
M  V30 22 C 29.477922 -6.365867 0.000000 0
M  V30 23 C 28.802330 -6.755837 0.000000 0 HCOUNT=1
M  V30 24 C 28.802330 -7.535883 0.000000 0 HCOUNT=1
M  V30 25 C 29.477922 -8.705901 0.000000 0 HCOUNT=1
M  V30 26 C 29.477922 -7.925854 0.000000 0
M  V30 27 C 30.153404 -9.875917 0.000000 0 HCOUNT=1
M  V30 28 C 30.828886 -10.265992 0.000000 0
M  V30 29 C 30.153404 -9.095975 0.000000 0 HCOUNT=1
M  V30 30 C 30.828886 -8.705901 0.000000 0 HCOUNT=3
M  V30 31 O 29.477922 -5.585821 0.000000 0
M  V30 32 C 29.477922 -5.585821 0.000000 0 HCOUNT=3
M  V30 33 O 30.828886 -6.365867 0.000000 0
M  V30 34 C 30.828886 -6.365867 0.000000 0 HCOUNT=3
M  V30 35 C 26.775777 -8.705901 0.000000 0 HCOUNT=3
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 2 3 4
M  V30 4 1 4 5
M  V30 5 2 5 6
M  V30 6 1 6 1
M  V30 7 1 25 5
M  V30 8 1 29 25
M  V30 9 1 27 29
M  V30 10 1 7 27
M  V30 11 1 4 7
M  V30 12 1 7 8
M  V30 13 2 8 9
M  V30 14 1 8 10
M  V30 15 2 10 11
M  V30 16 1 11 12
M  V30 17 2 12 13
M  V30 18 1 13 14
M  V30 19 1 14 10
M  V30 20 2 28 15
M  V30 21 1 15 16
M  V30 22 2 16 17
M  V30 23 1 17 18
M  V30 24 2 18 19
M  V30 25 1 19 28
M  V30 26 2 26 20
M  V30 27 1 20 21
M  V30 28 2 21 22
M  V30 29 1 22 23
M  V30 30 2 23 24
M  V30 31 1 24 26
M  V30 32 1 22 31
M  V30 33 1 21 33
M  V30 34 1 1 35
M  V30 35 1 25 26 CFG=1
M  V30 36 1 27 28 CFG=1
M  V30 37 1 29 30 CFG=3
M  V30 38 1 31 32
M  V30 39 1 33 34
M  V30 END BOND
M  V30 BEGIN SGROUP
M  V30 1 SUP 1 ATOMS=(1 30) XBONDS=(1 37) LABEL="^Me"
M  V30 2 SUP 2 ATOMS=(2 31 32) XBONDS=(1 32) LABEL="^OMe"
M  V30 3 SUP 3 ATOMS=(2 33 34) XBONDS=(1 33) LABEL="^OMe"
M  V30 4 SUP 4 ATOMS=(1 35) XBONDS=(1 34) LABEL="^Me"
M  V30 END SGROUP
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2022-M1413-s002-mod

>  <DOI>
10.3390/M1413

$$$$

File : molbank-2022-M1412-s003.mol

 24 27  0  0  0  0  0  0  0  0999 V2000
   -2.8724    0.3692    0.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2059   -0.9251    0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2362   -1.8715   -0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9603   -1.4433   -0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6411   -0.1430    0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5951    0.7561    0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1460   -2.0325   -0.1434 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1549   -1.2506   -0.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6889   -0.0275   -0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4813    1.0524    0.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8228    0.8705    0.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3316    2.0142   -0.0161 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5419    2.9223    0.0694 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3454    2.3855    0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5067   -1.4538   -0.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0107   -2.5989    0.1062 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4048   -0.3984   -0.0297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7446    0.9509    0.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3273   -1.3318    0.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3816   -2.9115   -0.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3289    1.8118    0.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2452   -3.0565   -0.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3273    2.1986   -0.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4499    3.0565    0.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  6  1  1  0
  1 18  1  0
  2  3  1  0
  2 19  1  0
  3  4  2  0
  3 20  1  0
  4  5  1  0
  4  7  1  0
  5  6  2  0
  9  5  1  0
  6 21  1  0
  7  8  1  0
  7 22  1  0
  8  9  2  0
  8 15  1  0
  9 10  1  0
 10 11  2  0
 14 10  1  0
 11 12  1  0
 11 17  1  0
 12 13  1  0
 12 23  1  0
 13 14  2  0
 14 24  1  0
 15 16  2  0
 15 17  1  0
M  END
>  <MOL_ID>
molbank-2022-M1412-s003

>  <DOI>
10.3390/M1412

$$$$

File : molbank-2022-M1412-s003-mod.mol

 24 27  0  0  0  0  0  0  0  0999 V2000
    5.2075   -3.2302   -0.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8407   -4.5687   -0.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5124   -4.9324   -0.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5240   -3.9514   -0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9020   -2.5958   -0.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2551   -2.2508   -0.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1479   -4.0135   -0.0304 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6126   -2.7375   -0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6597   -1.8212   -0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3382   -0.3897   -0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0163    1.3472    0.0094 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3053    1.8084   -0.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1156    0.7856   -0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7130   -2.2500   -0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6399   -3.0409    0.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9722   -0.9337    0.0059 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2534   -2.9608   -0.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6043   -5.3325   -0.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2377   -5.9769   -0.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5482   -1.2114   -0.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6292   -4.8332   -0.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8109    1.9034    0.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1945    0.8318   -0.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  6  1  1  0
  1 18  1  0
  2  3  1  0
  2 19  1  0
  3  4  2  0
  3 20  1  0
  4  5  1  0
  4  7  1  0
  5  6  2  0
  9  5  1  0
  6 21  1  0
  7  8  1  0
  7 22  1  0
  8  9  2  0
  8 15  1  0
  9 10  1  0
 10 11  2  0
 14 10  1  0
 11 12  1  0
 11 17  1  0
 12 13  1  0
 12 23  1  0
 13 14  2  0
 14 24  1  0
 15 16  2  0
 15 17  1  0
M  END
>  <MOL_ID>
molbank-2022-M1412-s003-mod

>  <DOI>
10.3390/M1412

$$$$

File : molbank-2022-M1412-s002.mol

 33 35  0  0  0  0  0  0  0  0999 V2000
    2.2290    3.7981   -1.8593 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1842    2.8549   -1.8890 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8092    1.6781   -1.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5322    1.5083   -0.8519 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6783    2.4962   -0.7860 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0558    3.7222   -1.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9354    0.4669   -0.3220 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2443    0.7335    0.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4306    2.0208   -0.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5806    2.6809    0.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4922    2.6246    1.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3067    3.5460    0.9753 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0963    4.1461   -0.0648 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0291    3.7107   -0.6074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0761   -0.2393    0.5522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2045   -0.0157    0.8357 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5741   -1.5535    0.6611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3909   -2.6221    1.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5821   -3.9353    0.9519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4824    2.0331    2.3919 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4676    4.8624   -2.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2022    2.9086   -2.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4183    0.8228   -1.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4115    4.5894   -0.9757 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3441   -0.4495   -0.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2022    3.7891    1.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6575    4.0605   -1.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5582   -2.4253    2.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3455   -2.6217    0.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1580   -4.8624    1.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5194   -3.9991   -0.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4644   -3.9262    1.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0354    1.2550    2.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  6  2  0
  1 21  1  0
  2  3  2  0
  2 22  1  0
  3  4  1  0
  3 23  1  0
  4  5  2  0
  4  7  1  0
  5  6  1  0
  9  5  1  0
  6 24  1  0
  7  8  1  0
  7 25  1  0
  8  9  2  0
  8 15  1  0
  9 10  1  0
 10 11  2  0
 14 10  1  0
 11 12  1  0
 11 20  1  0
 12 13  1  0
 12 26  1  0
 14 13  2  0
 14 27  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 18 28  1  0
 18 29  1  0
 19 30  1  0
 19 31  1  0
 19 32  1  0
 20 33  1  0
M  END
>  <MOL_ID>
molbank-2022-M1412-s002

>  <DOI>
10.3390/M1412

$$$$

File : molbank-2022-M1412-s002-mod.mol

 33 35  0  0  0  0  0  0  0  0999 V2000
   -1.2034    1.7444    0.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2319    3.1328    0.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0627    3.8594    0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1643    3.1989    0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1866    1.7926    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0126    1.0758    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4650    3.6466   -0.0018 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3374    2.5701   -0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6004    1.3963   -0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1322    0.0186   -0.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4386   -0.7553    1.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8935   -1.9417    0.6277 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8739   -1.9156   -0.7712 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4182   -0.7594   -1.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7517    2.6554   -0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4225    1.6400   -0.0386 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3550    3.8629   -0.0268 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7839    3.8742   -0.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2826    5.3206   -0.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3065   -0.3885    2.3801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1298    1.1892    0.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1812    3.6478    0.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0963    4.9389    0.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7322    4.5790    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1844   -2.6861    1.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2857   -0.4499   -2.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1593    3.3588    0.8445 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1433    3.3677   -0.9354 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9073    5.8361   -0.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9233    5.8271    0.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3725    5.3292   -0.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4440   -0.5998    2.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  6  2  0
  1 21  1  0
  2  3  2  0
  2 22  1  0
  3  4  1  0
  3 23  1  0
  4  5  2  0
  4  7  1  0
  5  6  1  0
  9  5  1  0
  6 24  1  0
  7  8  1  0
  7 25  1  0
  8  9  2  0
  8 15  1  0
  9 10  1  0
 10 11  2  0
 14 10  1  0
 11 12  1  0
 11 20  1  0
 12 13  1  0
 12 26  1  0
 14 13  2  0
 14 27  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 18 28  1  0
 18 29  1  0
 19 30  1  0
 19 31  1  0
 19 32  1  0
 20 33  1  0
M  END
>  <MOL_ID>
molbank-2022-M1412-s002-mod

>  <DOI>
10.3390/M1412

$$$$

File : molbank-2022-M1411-s003.mol

 20 22  0  0  0  0  0  0  0  0999 V2000
    0.3942    0.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4305    0.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8232   -0.4099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3913   -1.1128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4334   -1.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8262   -0.3647    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6509   -0.3421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6479   -0.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1403   -1.0062    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9232   -0.7460    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9232    0.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1403    0.3286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1373    0.2316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9202   -0.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9202   -0.8536    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1373   -1.1032    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8840    1.1128    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.8877    1.0179    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5893    0.5657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5893    0.4541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  1  0
  3  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  7  2  0
  8 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16  8  1  0
 12 17  1  0
 13 18  1  0
 11 19  2  0
 14 20  2  0
M  END
>  <MOL_ID>
molbank-2022-M1411-s003

>  <DOI>
10.3390/M1411

$$$$

File : molbank-2022-M1411-s003-mod.mol

 20 22  0  0  0  0  0  0  0  0999 V2000
    0.0045    1.2828    0.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8931    1.7815    1.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2621    1.2904    1.0716 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9133    1.5929   -0.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0122    1.0949   -1.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6467    1.5853   -1.1135 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0127    2.3179   -2.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9217    0.5583    2.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0595    4.0299   -2.1878 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1697    4.1922   -3.8471 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4501    2.4526   -4.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7822    1.7654   -3.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6888    1.1117    2.9943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3640    0.4244    3.9702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0743   -1.3144    3.8100 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8412   -1.1527    2.1535 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9386    0.0365   -3.0272 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.8433    2.8408    2.9875 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1446    1.9374   -4.8800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0626    0.9398    4.8314 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  1  0
  3  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  7  2  0
  8 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16  8  1  0
 12 17  1  0
 13 18  1  0
 11 19  2  0
 14 20  2  0
M  END
>  <MOL_ID>
molbank-2022-M1411-s003-mod

>  <DOI>
10.3390/M1411

$$$$

File : molbank-2022-M1411-s002.mol

 13 14  0  0  0  0  0  0  0  0999 V2000
   -0.4095   -0.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4095    0.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1941    1.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6790    0.3754    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1941   -0.2921    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4491    1.8274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2579    1.2728    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2579   -0.5220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1717   -1.3425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8391   -1.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5928   -1.4919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6790   -0.6714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0116   -0.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  3  6  2  0
  2  7  1  0
  1  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  8  1  0
M  END
>  <MOL_ID>
molbank-2022-M1411-s002

>  <DOI>
10.3390/M1411

$$$$

File : molbank-2022-M1411-s002-mod.mol

 13 14  0  0  0  0  0  0  0  0999 V2000
    2.8290    2.1689   -2.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0960    2.5725   -1.8428 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8260    3.3451   -2.7093 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8567    3.7570   -4.1319 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1644    2.7341   -3.5149 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9806    3.7027   -2.5233 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8761    2.0684   -0.3762 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1320    1.3858   -1.1368 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3327    1.9975   -0.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0737    1.3899   -0.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0275   -0.0745   -0.0396 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7307   -0.6076   -1.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1700   -0.0818   -1.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  3  6  2  0
  2  7  1  0
  1  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  8  1  0
M  END
>  <MOL_ID>
molbank-2022-M1411-s002-mod

>  <DOI>
10.3390/M1411

$$$$

File : molbank-2022-M1410-s002.mol

 51 57  0  0  1  0  0  0  0  0999 V2000
   12.4711   -6.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1033   -2.8305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4945   -3.3175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1175   -5.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0016   -4.5741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6104   -4.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3351   -4.3697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4510   -5.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8422   -5.6264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8483   -9.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4528   -9.6786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6749   -9.7155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2794  -10.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5383  -10.4444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0826   -9.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4781   -9.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2559   -9.0603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6515   -8.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3558   -8.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7513   -7.6394    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.4145   -6.9549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9580   -6.3961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6490   -6.7530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5103   -7.5327    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   11.8602   -8.8258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0675   -8.0747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6229   -8.6297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2306   -6.3741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0284   -7.1258    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8211   -7.8769    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9171   -8.9808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4065   -9.3791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4456  -10.3280    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.1992  -10.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7565  -10.6722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4990  -10.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9671   -9.1412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3171  -10.4343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7598   -9.8923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0172  -10.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4600   -9.5368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7064   -9.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1491   -9.1926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3784   -8.4189    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.1300   -8.3780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1061   -7.4444    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   15.3795   -8.1727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7899   -8.6271    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.1210   -8.2324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3283   -7.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7710   -6.9393    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  6  3  1  0  0  0  0
  9  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  6  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 22  9  1  0  0  0  0
 20 24  1  0  0  0  0
 10 19  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 17 12  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 18 17  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 26 24  1  0  0  0  0
 26 25  2  0  0  0  0
 30 26  1  6  0  0  0
 30 27  1  1  0  0  0
 29 28  1  6  0  0  0
 29  1  1  1  0  0  0
 51 29  1  0  0  0  0
 29 30  1  0  0  0  0
 44 30  1  0  0  0  0
 44 31  1  1  0  0  0
 43 32  1  0  0  0  0
 32 34  2  0  0  0  0
 34 33  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 42  1  0  0  0  0
 39 37  2  0  0  0  0
 39 38  1  0  0  0  0
 40 39  1  0  0  0  0
 41 40  1  0  0  0  0
 42 41  1  0  0  0  0
 42 43  2  0  0  0  0
 44 43  1  6  0  0  0
 44 49  1  0  0  0  0
 47 45  2  0  0  0  0
 50 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 49 48  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
G    1 29
Me
G    2  3
Me
M  STY  2   1 SUP   2 SUP
M  SLB  2   1   1   2   2
M  SAL   1  1   1
M  SBL   1  1  32
M  SMT   1 Me
M  SBV   1  32    0.5572   -0.5420
M  SAL   2  1   2
M  SBL   2  1   1
M  SMT   2 Me
M  SBV   2   1   -0.6088   -0.4870
M  END
>  <MOL_ID>
molbank-2022-M1410-s002

>  <DOI>
10.3390/M1410

$$$$

File : molbank-2022-M1410-s002-mod.mol

 51 57  0  0  1  0  0  0  0  0999 V2000
    3.8720    3.4964   -1.9335 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3085   -7.1005    1.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1404   -5.6817    1.0339 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2067   -2.8017    0.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1189   -3.5567    0.6064 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2155   -4.9414    0.6577 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4078   -5.5714    0.3251 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4994   -4.8248   -0.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084   -3.4312   -0.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3197   -1.6018   -3.6884 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6950   -1.6181   -4.9968 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9951   -2.0239   -5.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4171   -2.0589   -6.6823 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6843   -2.4566   -6.9790 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5733   -2.8304   -5.9727 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1998   -2.8096   -4.6643 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8991   -2.4046   -4.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4774   -2.3691   -2.9790 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2100   -1.9709   -2.6822 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7611   -1.9346   -1.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9265   -3.1854   -0.9045 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5750   -2.6278   -0.5189 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5983   -1.3428   -0.6077 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8228   -0.8229   -1.0223 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2071    0.8260   -1.5591 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1021    0.4845   -1.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1484    1.0359   -0.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1304    1.5780   -2.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6976    2.2443   -2.2364 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0418    1.5222   -0.9283 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7703    3.2437    0.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0039    0.9207    1.3586 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6997   -0.8408    2.5195 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.3511    0.2523    2.5191 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6214    0.4501    3.6782 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5478    1.3190    3.6797 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1286    4.4982    2.4777 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5008    4.2898    4.5862 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3075    3.9860    3.5573 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4363    3.0061    3.7486 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1454    2.8501    2.5178 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2013    1.9942    2.5182 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9342    1.7951    1.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5600    2.5273    0.0946 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9180    5.3207   -0.7101 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3027    4.1667   -1.8474 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9026    4.6486   -0.7541 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9467    4.1264    0.5780 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7608    3.2674   -0.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1572    3.4241   -1.6883 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2546    2.7159   -3.0489 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  6  3  1  0  0  0  0
  9  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  6  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 22  9  1  0  0  0  0
 20 24  1  0  0  0  0
 10 19  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 17 12  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 18 17  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 26 24  1  0  0  0  0
 26 25  2  0  0  0  0
 30 26  1  0  0  0  0
 30 27  1  0  0  0  0
 29 28  1  0  0  0  0
 29  1  1  0  0  0  0
 51 29  1  0  0  0  0
 29 30  1  0  0  0  0
 44 30  1  0  0  0  0
 44 31  1  0  0  0  0
 43 32  1  0  0  0  0
 32 34  2  0  0  0  0
 34 33  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 42  1  0  0  0  0
 39 37  2  0  0  0  0
 39 38  1  0  0  0  0
 40 39  1  0  0  0  0
 41 40  1  0  0  0  0
 42 41  1  0  0  0  0
 42 43  2  0  0  0  0
 44 43  1  0  0  0  0
 44 49  1  0  0  0  0
 47 45  2  0  0  0  0
 50 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 49 48  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
G    1 29
Me
G    2  3
Me
M  STY  2   1 SUP   2 SUP
M  SLB  2   1   1   2   2
M  SAL   1  1   1
M  SBL   1  1  32
M  SMT   1 Me
M  SBV   1  32    0.5572   -0.5420
M  SAL   2  1   2
M  SBL   2  1   1
M  SMT   2 Me
M  SBV   2   1   -0.6088   -0.4870
M  END
>  <MOL_ID>
molbank-2022-M1410-s002-mod

>  <DOI>
10.3390/M1410

$$$$

File : molbank-2022-M1409-s002.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 47 49 2 0 0
M  V30 BEGIN ATOM
M  V30 1 C -2.199750 1.782451 0.000000 0
M  V30 2 N -2.448636 0.995889 0.000000 0 CHG=1
M  V30 3 C -1.777480 0.516122 0.000000 0
M  V30 4 N -1.113797 1.006174 0.000000 0
M  V30 5 C -1.374774 1.788807 0.000000 0
M  V30 6 C -0.399326 0.593674 0.000000 0
M  V30 7 C 0.312664 1.004741 0.000000 0
M  V30 8 C -3.163106 0.583389 0.000000 0
M  V30 9 C -3.875097 0.994457 0.000000 0
M  V30 10 C -4.587087 0.583389 0.000000 0
M  V30 11 C -5.299078 0.994457 0.000000 0
M  V30 12 O -5.299078 0.172321 0.000000 0
M  V30 13 C 1.027135 0.592241 0.000000 0
M  V30 14 F 0.616067 -0.119749 0.000000 0
M  V30 15 F 1.438202 -0.119750 0.000000 0
M  V30 16 C 1.739126 1.003308 0.000000 0
M  V30 17 F 2.150194 1.715298 0.000000 0
M  V30 18 F 1.328058 1.715299 0.000000 0
M  V30 19 C 2.451116 0.592240 0.000000 0
M  V30 20 F 2.040047 -0.119750 0.000000 0
M  V30 21 F 2.862183 -0.119751 0.000000 0
M  V30 22 C 3.163106 1.003307 0.000000 0
M  V30 23 F 3.574174 1.715297 0.000000 0
M  V30 24 F 2.752039 1.715298 0.000000 0
M  V30 25 C 3.875096 0.592239 0.000000 0
M  V30 26 F 3.464028 -0.119751 0.000000 0
M  V30 27 F 4.286164 -0.119752 0.000000 0
M  V30 28 F 5.299078 1.414374 0.000000 0
M  V30 29 C 4.587087 1.003306 0.000000 0
M  V30 30 F 4.587087 1.825442 0.000000 0
M  V30 31 F 5.299078 0.592238 0.000000 0
M  V30 32 C -0.512697 -0.587942 0.000000 0
M  V30 33 C 0.201775 -0.175442 0.000000 0
M  V30 34 C 0.916245 -0.587942 0.000000 0
M  V30 35 C 0.916245 -1.412942 0.000000 0
M  V30 36 C 0.201775 -1.825442 0.000000 0
M  V30 37 C -0.512697 -1.412942 0.000000 0
M  V30 38 O 1.628236 -1.824010 0.000000 0
M  V30 39 C 2.340226 -1.412942 0.000000 0
M  V30 40 C 3.052216 -1.824010 0.000000 0
M  V30 41 C 3.764207 -1.412942 0.000000 0
M  V30 42 C 4.476197 -1.824010 0.000000 0
M  V30 43 O 4.476197 -1.001874 0.000000 0
M  V30 44 S -1.224687 -0.176875 0.000000 0
M  V30 45 O -1.635755 -0.888866 0.000000 0
M  V30 46 O -0.813620 0.535115 0.000000 0
M  V30 47 O -1.936678 0.234192 0.000000 0 CHG=-1
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 29 30
M  V30 2 1 29 31
M  V30 3 1 28 29
M  V30 4 1 25 26
M  V30 5 1 25 27
M  V30 6 1 25 29
M  V30 7 1 22 23
M  V30 8 1 22 24
M  V30 9 1 22 25
M  V30 10 1 19 20
M  V30 11 1 19 21
M  V30 12 1 19 22
M  V30 13 1 16 17
M  V30 14 1 16 18
M  V30 15 1 16 19
M  V30 16 1 13 14
M  V30 17 1 13 15
M  V30 18 1 13 16
M  V30 19 1 7 13
M  V30 20 1 1 2
M  V30 21 4 2 3
M  V30 22 4 3 4
M  V30 23 1 4 5
M  V30 24 2 5 1
M  V30 25 1 4 6
M  V30 26 1 6 7
M  V30 27 1 2 8
M  V30 28 1 8 9
M  V30 29 1 9 10
M  V30 30 1 10 11
M  V30 31 1 11 12
M  V30 32 1 12 10
M  V30 33 2 44 45
M  V30 34 2 44 46
M  V30 35 1 44 47
M  V30 36 1 32 44
M  V30 37 2 32 33
M  V30 38 1 33 34
M  V30 39 2 34 35
M  V30 40 1 35 36
M  V30 41 2 36 37
M  V30 42 1 37 32
M  V30 43 1 35 38
M  V30 44 1 38 39
M  V30 45 1 39 40
M  V30 46 1 40 41
M  V30 47 1 41 42
M  V30 48 1 42 43
M  V30 49 1 43 41
M  V30 END BOND
M  V30 BEGIN SGROUP
M  V30 1 SUP 1 ATOMS=(19 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 -
M  V30 30 31) XBONDS=(1 19) LABEL="(CF2)5-CF3" CSTATE=(4 19 -0.714470 -
M  V30 0.412500 0)
M  V30 2 SUP 2 ATOMS=(4 44 45 46 47) XBONDS=(1 36) LABEL=SO3 CSTATE=(4 36 -
M  V30 0.711990 -0.411067 0)
M  V30 END SGROUP
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2022-M1409-s002

>  <DOI>
10.3390/M1409

$$$$

File : molbank-2022-M1409-s002-mod.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 47 49 2 0 0
M  V30 BEGIN ATOM
M  V30 1 C -2.199750 1.782451 0.000000 0
M  V30 2 N -2.448636 0.995889 0.000000 0 CHG=1
M  V30 3 C -1.777480 0.516122 0.000000 0
M  V30 4 N -1.113797 1.006174 0.000000 0
M  V30 5 C -1.374774 1.788807 0.000000 0
M  V30 6 C -0.399326 0.593674 0.000000 0
M  V30 7 C 0.312664 1.004741 0.000000 0
M  V30 8 C -3.163106 0.583389 0.000000 0
M  V30 9 C -3.875097 0.994457 0.000000 0
M  V30 10 C -4.587087 0.583389 0.000000 0
M  V30 11 C -5.299078 0.994457 0.000000 0
M  V30 12 O -5.299078 0.172321 0.000000 0
M  V30 13 C 1.027135 0.592241 0.000000 0
M  V30 14 F 0.616067 -0.119749 0.000000 0
M  V30 15 F 1.438202 -0.119750 0.000000 0
M  V30 16 C 1.739126 1.003308 0.000000 0
M  V30 17 F 2.150194 1.715298 0.000000 0
M  V30 18 F 1.328058 1.715299 0.000000 0
M  V30 19 C 2.451116 0.592240 0.000000 0
M  V30 20 F 2.040047 -0.119750 0.000000 0
M  V30 21 F 2.862183 -0.119751 0.000000 0
M  V30 22 C 3.163106 1.003307 0.000000 0
M  V30 23 F 3.574174 1.715297 0.000000 0
M  V30 24 F 2.752039 1.715298 0.000000 0
M  V30 25 C 3.875096 0.592239 0.000000 0
M  V30 26 F 3.464028 -0.119751 0.000000 0
M  V30 27 F 4.286164 -0.119752 0.000000 0
M  V30 28 F 5.299078 1.414374 0.000000 0
M  V30 29 C 4.587087 1.003306 0.000000 0
M  V30 30 F 4.587087 1.825442 0.000000 0
M  V30 31 F 5.299078 0.592238 0.000000 0
M  V30 32 C -0.512697 -0.587942 0.000000 0
M  V30 33 C 0.201775 -0.175442 0.000000 0
M  V30 34 C 0.916245 -0.587942 0.000000 0
M  V30 35 C 0.916245 -1.412942 0.000000 0
M  V30 36 C 0.201775 -1.825442 0.000000 0
M  V30 37 C -0.512697 -1.412942 0.000000 0
M  V30 38 O 1.628236 -1.824010 0.000000 0
M  V30 39 C 2.340226 -1.412942 0.000000 0
M  V30 40 C 3.052216 -1.824010 0.000000 0
M  V30 41 C 3.764207 -1.412942 0.000000 0
M  V30 42 C 4.476197 -1.824010 0.000000 0
M  V30 43 O 4.476197 -1.001874 0.000000 0
M  V30 44 S -1.224687 -0.176875 0.000000 0
M  V30 45 O -1.635755 -0.888866 0.000000 0
M  V30 46 O -0.813620 0.535115 0.000000 0
M  V30 47 O -1.936678 0.234192 0.000000 0 CHG=-1
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 29 30
M  V30 2 1 29 31
M  V30 3 1 28 29
M  V30 4 1 25 26
M  V30 5 1 25 27
M  V30 6 1 25 29
M  V30 7 1 22 23
M  V30 8 1 22 24
M  V30 9 1 22 25
M  V30 10 1 19 20
M  V30 11 1 19 21
M  V30 12 1 19 22
M  V30 13 1 16 17
M  V30 14 1 16 18
M  V30 15 1 16 19
M  V30 16 1 13 14
M  V30 17 1 13 15
M  V30 18 1 13 16
M  V30 19 1 7 13
M  V30 20 1 1 2
M  V30 21 4 2 3
M  V30 22 4 3 4
M  V30 23 1 4 5
M  V30 24 2 5 1
M  V30 25 1 4 6
M  V30 26 1 6 7
M  V30 27 1 2 8
M  V30 28 1 8 9
M  V30 29 1 9 10
M  V30 30 1 10 11
M  V30 31 1 11 12
M  V30 32 1 12 10
M  V30 33 2 44 45
M  V30 34 2 44 46
M  V30 35 1 44 47
M  V30 36 1 32 44
M  V30 37 2 32 33
M  V30 38 1 33 34
M  V30 39 2 34 35
M  V30 40 1 35 36
M  V30 41 2 36 37
M  V30 42 1 37 32
M  V30 43 1 35 38
M  V30 44 1 38 39
M  V30 45 1 39 40
M  V30 46 1 40 41
M  V30 47 1 41 42
M  V30 48 1 42 43
M  V30 49 1 43 41
M  V30 END BOND
M  V30 BEGIN SGROUP
M  V30 1 SUP 1 ATOMS=(19 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 -
M  V30 30 31) XBONDS=(1 19) LABEL="(CF2)5-CF3" CSTATE=(4 19 -0.714470 -
M  V30 0.412500 0)
M  V30 2 SUP 2 ATOMS=(4 44 45 46 47) XBONDS=(1 36) LABEL=SO3 CSTATE=(4 36 -
M  V30 0.711990 -0.411067 0)
M  V30 END SGROUP
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2022-M1409-s002-mod

>  <DOI>
10.3390/M1409

$$$$

File : molbank-2022-M1408-s003.mol

 26 28  0  0  0  0  0  0  0  0999 V2000
   28.5192  -11.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9141  -10.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3090  -11.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3090  -11.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9141  -12.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5192  -11.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1243  -12.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1243  -12.8734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.5192  -13.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5192  -13.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9141  -14.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3090  -13.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3090  -13.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9141  -12.8734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7294  -13.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3345  -12.8734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9396  -13.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9396  -13.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3345  -14.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7294  -13.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7294  -11.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7294  -11.1267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.1243  -10.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1243  -10.0786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.3345  -12.1747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.0351  -15.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  1  0
  4  3  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  6  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 11 10  2  0
 12 11  1  0
 13 12  2  0
 13 14  1  0
 14  9  2  0
  8 15  1  0
 15 16  1  0
 16 17  2  0
 18 17  1  0
 19 18  2  0
 20 19  1  0
 20 15  2  0
  7 21  2  0
 22 21  1  0
 22 23  1  0
 23  1  1  0
 23 24  2  0
 21 25  1  0
A   26
25
M  END
>  <MOL_ID>
molbank-2022-M1408-s003

>  <DOI>
10.3390/M1408

$$$$

File : molbank-2022-M1408-s003-mod.mol

 26 28  0  0  0  0  0  0  0  0999 V2000
   -0.6352    1.1670   -1.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2141    1.5925   -2.7342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1778    0.6951   -3.7670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5545   -0.6291   -3.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9706   -1.0763   -2.3536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0163   -0.1864   -1.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4404   -0.5772    0.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5847   -1.9353    0.4054 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8535   -2.4595    0.6634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1740   -2.9127    1.9375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4292   -3.4303    2.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3671   -3.4977    1.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0518   -3.0473   -0.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8002   -2.5239   -0.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4592   -2.7585    0.4868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6081   -4.1220    0.7103 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5068   -4.9326    0.7903 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7706   -4.3892    0.6479 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9227   -3.0328    0.4249 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8120   -2.2168    0.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6920    0.4006    0.9768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5860    1.7082    0.6635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7176    2.0563   -0.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0333    3.0597   -0.2287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0660    0.0432    2.2611 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9227    8.0597    7.2611 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  1  0
  4  3  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  6  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 11 10  2  0
 12 11  1  0
 13 12  2  0
 13 14  1  0
 14  9  2  0
  8 15  1  0
 15 16  1  0
 16 17  2  0
 18 17  1  0
 19 18  2  0
 20 19  1  0
 20 15  2  0
  7 21  2  0
 22 21  1  0
 22 23  1  0
 23  1  1  0
 23 24  2  0
 21 25  1  0
A   26
25
M  END
>  <MOL_ID>
molbank-2022-M1408-s003-mod

>  <DOI>
10.3390/M1408

$$$$

File : molbank-2022-M1408-s002.mol

 25 28  0  0  0  0  0  0  0  0999 V2000
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  7 11  2  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
  9 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 14  1  0
 13 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 13  1  0
M  END
>  <MOL_ID>
molbank-2022-M1408-s002

>  <DOI>
10.3390/M1408

$$$$

File : molbank-2022-M1408-s002-mod.mol

 25 28  0  0  0  0  0  0  0  0999 V2000
   -0.5544   -0.6289   -3.5774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1777    0.6954   -3.7669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2140    1.5927   -2.7340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6351    1.1670   -1.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0163   -0.1864   -1.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9705   -1.0762   -2.3536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7176    2.0562   -0.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5859    1.7080    0.6637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6919    0.4004    0.9769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4403   -0.5772    0.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0333    3.0597   -0.2283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5846   -1.9354    0.4053 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8534   -2.4597    0.6633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4591   -2.7586    0.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0660    0.0429    2.2612 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6080   -4.1221    0.7101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5070   -4.9328    0.7895 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7707   -4.3895    0.6466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9228   -3.0329    0.4242 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8121   -2.2168    0.3388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1739   -2.9129    1.9373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4293   -3.4301    2.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3673   -3.4970    1.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0518   -3.0469   -0.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8001   -2.5240   -0.3520 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  7 11  2  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
  9 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 14  1  0
 13 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 13  1  0
M  END
>  <MOL_ID>
molbank-2022-M1408-s002-mod

>  <DOI>
10.3390/M1408

$$$$

File : molbank-2022-M1407-s002.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 45 49 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 20.583385 -5.517106 0.000000 0 HCOUNT=1
M  V30 2 C 20.583385 -6.297293 0.000000 0 HCOUNT=1
M  V30 3 C 21.259078 -6.687386 0.000000 0 HCOUNT=1
M  V30 4 C 21.934679 -6.297293 0.000000 0
M  V30 5 C 21.934679 -5.517106 0.000000 0
M  V30 6 C 21.259078 -5.127012 0.000000 0 HCOUNT=1
M  V30 7 C 22.676652 -5.276008 0.000000 0
M  V30 8 O 23.135282 -5.907199 0.000000 0
M  V30 9 C 22.676652 -6.538390 0.000000 0
M  V30 10 O 22.917751 -7.280366 0.000000 0
M  V30 11 N 23.352346 -4.885914 0.000000 0 HCOUNT=1
M  V30 12 C 24.028038 -5.276008 0.000000 0
M  V30 13 C 24.028038 -6.056195 0.000000 0 HCOUNT=1
M  V30 14 C 24.703638 -6.446289 0.000000 0 HCOUNT=1
M  V30 15 C 25.379331 -6.056195 0.000000 0
M  V30 16 C 25.379331 -5.276008 0.000000 0 HCOUNT=1
M  V30 17 C 24.703638 -4.885914 0.000000 0 HCOUNT=1
M  V30 18 C 26.054929 -6.446289 0.000000 0
M  V30 19 O 26.730623 -6.056195 0.000000 0
M  V30 20 O 26.054929 -7.226476 0.000000 0 HCOUNT=1
M  V30 21 C 22.359319 -4.563324 0.000000 0
M  V30 22 O 22.817949 -3.932133 0.000000 0
M  V30 23 N 21.583452 -4.481738 0.000000 0 HCOUNT=2
M  V30 24 C 8.547205 -6.031298 0.000000 0 HCOUNT=1
M  V30 25 C 8.547205 -6.811485 0.000000 0 HCOUNT=1
M  V30 26 C 9.222900 -7.201578 0.000000 0 HCOUNT=1
M  V30 27 C 9.898498 -6.811485 0.000000 0
M  V30 28 C 9.898498 -6.031298 0.000000 0
M  V30 29 C 9.222900 -5.641203 0.000000 0 HCOUNT=1
M  V30 30 C 10.574192 -5.641203 0.000000 0
M  V30 31 C 11.249883 -6.031298 0.000000 0
M  V30 32 O 11.249883 -6.811485 0.000000 0
M  V30 33 C 10.574192 -7.201578 0.000000 0
M  V30 34 O 10.574192 -7.981765 0.000000 0
M  V30 35 N 11.925482 -5.641203 0.000000 0 HCOUNT=2
M  V30 36 N 10.574192 -4.861017 0.000000 0 HCOUNT=1
M  V30 37 C 11.249883 -4.470923 0.000000 0
M  V30 38 C 11.925482 -4.861017 0.000000 0 HCOUNT=1
M  V30 39 C 12.601176 -4.470923 0.000000 0 HCOUNT=1
M  V30 40 C 12.603335 -3.690736 0.000000 0
M  V30 41 C 11.925482 -3.300642 0.000000 0 HCOUNT=1
M  V30 42 C 11.249883 -3.690736 0.000000 0 HCOUNT=1
M  V30 43 C 13.251988 -3.316321 0.000000 0
M  V30 44 O 13.927587 -3.706414 0.000000 0 HCOUNT=1
M  V30 45 O 13.251988 -2.536134 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 2 3 4
M  V30 4 1 4 5
M  V30 5 2 5 6
M  V30 6 1 6 1
M  V30 7 1 7 5
M  V30 8 1 8 7
M  V30 9 1 9 8
M  V30 10 1 4 9
M  V30 11 2 9 10
M  V30 12 1 7 11
M  V30 13 1 11 12
M  V30 14 2 12 13
M  V30 15 1 13 14
M  V30 16 2 14 15
M  V30 17 1 15 16
M  V30 18 2 16 17
M  V30 19 1 17 12
M  V30 20 1 15 18
M  V30 21 2 18 19
M  V30 22 1 18 20
M  V30 23 1 7 21
M  V30 24 2 21 22
M  V30 25 1 21 23
M  V30 26 2 24 25
M  V30 27 1 25 26
M  V30 28 2 26 27
M  V30 29 1 27 28
M  V30 30 2 28 29
M  V30 31 1 29 24
M  V30 32 1 30 28
M  V30 33 2 31 30
M  V30 34 1 32 31
M  V30 35 1 33 32
M  V30 36 1 27 33
M  V30 37 2 33 34
M  V30 38 1 31 35
M  V30 39 1 30 36
M  V30 40 1 36 37
M  V30 41 2 37 38
M  V30 42 1 38 39
M  V30 43 2 39 40
M  V30 44 1 40 41
M  V30 45 2 41 42
M  V30 46 1 42 37
M  V30 47 1 40 43
M  V30 48 1 43 44
M  V30 49 2 43 45
M  V30 END BOND
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2022-M1407-s002

>  <DOI>
10.3390/M1407

$$$$

File : molbank-2022-M1407-s002-mod.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 45 49 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C  -3.482885 5.678685 3.234655 0 HCOUNT=1
M  V30 2 C  -3.389008 6.940101 3.795099 0 HCOUNT=1
M  V30 3 C  -2.657564 7.928184 3.168402 0 HCOUNT=1
M  V30 4 C  -2.009611 7.652671 1.963208 0
M  V30 5 C  -2.111053 6.374786 1.405715 0
M  V30 6 C  -2.842901 5.397821 2.038559 0 HCOUNT=1
M  V30 7 C  -1.311353 6.405346 0.127601 0
M  V30 8 O  -0.771438 7.750415 0.012792 0
M  V30 9 C  -1.172099 8.474759 1.070938 0
M  V30 10 O  -0.885591 9.639202 1.264578 0
M  V30 11 N  -0.220455 5.429749 0.193754 0 HCOUNT=1
M  V30 12 C  0.813309 5.479042 -0.734295 0
M  V30 13 C  1.916641 4.642005 -0.590219 0 HCOUNT=1
M  V30 14 C  2.937787 4.687768 -1.504035 0 HCOUNT=1
M  V30 15 C  2.870271 5.576506 -2.581796 0
M  V30 16 C  1.763069 6.419608 -2.720588 0 HCOUNT=1
M  V30 17 C  0.742917 6.365020 -1.806125 0 HCOUNT=1
M  V30 18 C  3.966303 5.628783 -3.565724 0
M  V30 19 O  4.930031 4.899182 -3.441053 0
M  V30 20 O  3.899714 6.485709 -4.603659 0 HCOUNT=1
M  V30 21 C  -2.204108 6.103172 -1.048294 0
M  V30 22 O  -2.448498 6.968423 -1.862252 0
M  V30 23 N  -2.730947 4.871400 -1.195410 0 HCOUNT=2
M  V30 24 C  15.924536 19.866944 8.807152 0 HCOUNT=1
M  V30 25 C  16.015022 21.253729 8.795099 0 HCOUNT=1
M  V30 26 C  14.911099 22.033597 9.010717 0 HCOUNT=1
M  V30 27 C  13.682860 21.423383 9.244805 0
M  V30 28 C  13.588336 20.006886 9.256667 0
M  V30 29 C  14.731095 19.239491 9.037145 0 HCOUNT=1
M  V30 30 C  12.271186 19.422951 9.512600 0
M  V30 31 C  11.178701 20.234287 9.466652 0
M  V30 32 O  11.281039 21.545220 9.166203 0
M  V30 33 C  12.443408 22.174021 9.477946 0
M  V30 34 O  12.459317 23.309315 9.917460 0
M  V30 35 N  9.930031 19.699713 9.735844 0 HCOUNT=2
M  V30 36 N  12.136538 18.051833 9.800601 0 HCOUNT=1
M  V30 37 C  12.785740 17.506350 10.900164 0
M  V30 38 C  12.782104 16.126941 11.095845 0 HCOUNT=1
M  V30 39 C  13.420577 15.587233 12.176018 0 HCOUNT=1
M  V30 40 C  14.078248 16.421204 13.086619 0
M  V30 41 C  14.079685 17.805981 12.887570 0 HCOUNT=1
M  V30 42 C  13.444286 18.339124 11.802317 0 HCOUNT=1
M  V30 43 C  14.768320 15.842302 14.252531 0
M  V30 44 O  15.401449 16.646992 15.128886 0 HCOUNT=1
M  V30 45 O  14.766623 14.639202 14.424010 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 6 1 6 1
M  V30 2 1 2 3
M  V30 3 2 3 4
M  V30 4 1 4 5
M  V30 10 1 4 9
M  V30 5 2 5 6
M  V30 7 1 7 5
M  V30 8 1 8 7
M  V30 12 1 7 11
M  V30 23 1 7 21
M  V30 9 1 9 8
M  V30 11 2 9 10
M  V30 13 1 11 12
M  V30 14 2 12 13
M  V30 19 1 17 12
M  V30 15 1 13 14
M  V30 16 2 14 15
M  V30 17 1 15 16
M  V30 20 1 15 18
M  V30 18 2 16 17
M  V30 21 2 18 19
M  V30 22 1 18 20
M  V30 24 2 21 22
M  V30 25 1 21 23
M  V30 26 2 24 25
M  V30 31 1 29 24
M  V30 27 1 25 26
M  V30 28 2 26 27
M  V30 29 1 27 28
M  V30 36 1 27 33
M  V30 30 2 28 29
M  V30 32 1 30 28
M  V30 33 2 31 30
M  V30 39 1 30 36
M  V30 34 1 32 31
M  V30 38 1 31 35
M  V30 35 1 33 32
M  V30 37 2 33 34
M  V30 40 1 36 37
M  V30 41 2 37 38
M  V30 46 1 42 37
M  V30 42 1 38 39
M  V30 43 2 39 40
M  V30 44 1 40 41
M  V30 47 1 40 43
M  V30 45 2 41 42
M  V30 48 1 43 44
M  V30 49 2 43 45
M  V30 END BOND
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2022-M1407-s002-mod

>  <DOI>
10.3390/M1407

$$$$

File : molbank-2022-M1406-s002.mol

 28 31  0  0  0  0  0  0  0  0999 V2000
   26.4327   -4.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4327   -5.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3621   -5.8719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2915   -5.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2915   -4.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3621   -3.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3621   -2.6524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.2209   -3.7256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.1502   -4.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1502   -5.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0796   -5.8719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0090   -5.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0090   -4.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0796   -3.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3621   -6.9450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.2915   -7.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2915   -8.5548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2209   -9.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1502   -8.5548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1502   -7.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2209   -6.9450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5034   -3.7256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.5740   -4.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6446   -3.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7152   -4.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7152   -5.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6446   -5.8719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5740   -5.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  1  0
  6  7  2  0
  5  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  3 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
  1 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
M  END
>  <MOL_ID>
molbank-2022-M1406-s002

>  <DOI>
10.3390/M1406

$$$$

File : molbank-2022-M1406-s002-mod.mol

 28 31  0  0  0  0  0  0  0  0999 V2000
   -2.1721    8.1536    0.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3026    7.4318    0.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2558    5.9690    0.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9885    5.2812    0.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8547    5.9976   -0.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8973    7.4661   -0.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1210    8.1121   -0.2361 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3502    5.3428   -0.3543 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0366    5.5641   -1.5498 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3081    5.0336   -1.7312 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9843    5.2549   -2.9147 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3977    6.0038   -3.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1348    6.5381   -3.7392 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4502    6.3157   -2.5608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3606    5.2673    0.5332 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5406    5.8987    0.6941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0090    6.7839   -0.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2156    7.4240   -0.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9671    7.1973    1.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5141    6.3259    2.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3129    5.6715    1.8452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2175    9.5448    0.2268 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4751   10.2401    1.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4873   11.6295    1.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7522   12.3138    2.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0046   11.6180    3.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0095   10.2351    3.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7269    9.5441    2.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  1  0
  6  7  2  0
  5  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  3 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
  1 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
M  END
>  <MOL_ID>
molbank-2022-M1406-s002-mod

>  <DOI>
10.3390/M1406

$$$$

File : molbank-2022-M1404-s002.mol

 27 31  0  0  0  0  0  0  0  0999 V2000
    8.2346  -11.0608    0.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4870   -9.9744    0.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0627   -8.7794    0.4346 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3863   -8.6707    0.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1340   -9.7571    0.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5581  -10.9522    0.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9620   -7.4758    0.4564 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2853   -7.3673    0.3813 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0330   -8.4537    0.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4572   -9.6486    0.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1635  -10.0829    0.4129 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.2049  -10.7350   -0.0600 N   0  0  3  0  0  0  0  0  0  0  0  0
   13.5315  -10.7647   -0.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9037  -12.0307   -0.3187 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8072  -12.7832   -0.3313 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7572  -11.9825   -0.1714 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1531  -12.4671   -0.4506 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2497  -11.7145   -0.4380 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1504  -10.3973   -0.2826 N   0  0  3  0  0  0  0  0  0  0  0  0
   14.9868   -9.7778    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2164   -8.4796    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5220   -8.2968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0992   -9.4821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2582   -7.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5737   -7.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4199   -9.5748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1506   -8.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 22 23  2  0  0  0  0
 21 22  1  0  0  0  0
 20 21  2  0  0  0  0
 20 19  1  0  0  0  0
 23 19  1  0  0  0  0
 27 25  1  0  0  0  0
 26 27  2  0  0  0  0
 25 24  2  0  0  0  0
 23 26  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2022-M1404-s002

>  <DOI>
10.3390/M1404

$$$$

File : molbank-2022-M1404-s002-mod.mol

 27 31  0  0  0  0  0  0  0  0999 V2000
    6.0370   11.5739    2.7647 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5325   12.8735    2.7400 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5787   13.2392    1.8388 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0919   12.2963    0.9171 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6067   10.9776    0.9453 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5887   10.6348    1.8863 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1560   12.6288    0.0214 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6929   11.7595   -0.8448 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1512   10.4474   -0.8832 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1154   10.0313    0.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1294   14.0437    3.8750 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5927    8.7187    0.0059 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8480    7.5778   -0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7164    6.5449   -0.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9604    7.0235    0.0161 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9348    8.3106    0.0419 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3413    5.0859   -0.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9187    4.9611   -0.1280 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4591    3.6225   -0.1714 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2491    2.4632   -0.1692 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4884    1.4269   -0.2163 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1932    1.7983   -0.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1511    3.2031   -0.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0088    1.0799   -0.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1974    1.7485   -0.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0743    3.8604   -0.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2324    3.1367   -0.3039 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 22 23  2  0  0  0  0
 21 22  1  0  0  0  0
 20 21  2  0  0  0  0
 20 19  1  0  0  0  0
 23 19  1  0  0  0  0
 27 25  1  0  0  0  0
 26 27  2  0  0  0  0
 25 24  2  0  0  0  0
 23 26  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2022-M1404-s002-mod

>  <DOI>
10.3390/M1404

$$$$

File : molbank-2022-M1403-s003.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 N -0.271307 -0.718557 0.000000 0
M  V30 2 C 0.513315 -0.973496 0.000000 0
M  V30 3 N 0.998238 -0.306056 0.000000 0
M  V30 4 C -0.854670 -1.301920 0.000000 0
M  V30 5 C 1.823238 -0.306056 0.000000 0
M  V30 6 C -1.679670 -1.301920 0.000000 0
M  V30 7 C -2.092170 -2.016391 0.000000 0
M  V30 8 N -1.679670 -2.730861 0.000000 0
M  V30 9 C -0.854670 -2.730861 0.000000 0
M  V30 10 N -0.442170 -2.016391 0.000000 0
M  V30 11 N 2.036763 -1.102945 0.000000 0
M  V30 12 C 2.833652 -1.316471 0.000000 0
M  V30 13 N 3.417015 -0.733108 0.000000 0
M  V30 14 C 3.203490 0.063781 0.000000 0
M  V30 15 C 2.406601 0.277306 0.000000 0
M  V30 16 C -2.231703 -0.688825 0.000000 0
M  V30 17 C -2.985377 -1.024383 0.000000 0
M  V30 18 S -2.899142 -1.844863 0.000000 0
M  V30 19 S 3.652817 0.755684 0.000000 0
M  V30 20 C 3.133627 1.396830 0.000000 0
M  V30 21 C 2.363424 1.101176 0.000000 0
M  V30 22 C -2.145467 0.131655 0.000000 0
M  V30 23 C -2.812906 0.616578 0.000000 0
M  V30 24 C -3.566581 0.281020 0.000000 0
M  V30 25 C -3.652817 -0.539460 0.000000 0
M  V30 26 C 3.262686 2.211672 0.000000 0
M  V30 27 C 2.621540 2.730861 0.000000 0
M  V30 28 C 1.851336 2.435208 0.000000 0
M  V30 29 C 1.722278 1.620365 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 1 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 6 7
M  V30 7 2 7 8
M  V30 8 1 8 9
M  V30 9 2 9 10
M  V30 10 1 10 4
M  V30 11 2 5 11
M  V30 12 1 11 12
M  V30 13 2 12 13
M  V30 14 1 13 14
M  V30 15 2 14 15
M  V30 16 1 15 5
M  V30 17 1 6 16
M  V30 18 2 16 17
M  V30 19 1 17 18
M  V30 20 1 18 7
M  V30 21 1 14 19
M  V30 22 1 19 20
M  V30 23 2 20 21
M  V30 24 1 21 15
M  V30 25 1 16 22
M  V30 26 1 22 23
M  V30 27 1 23 24
M  V30 28 1 24 25
M  V30 29 1 25 17
M  V30 30 1 20 26
M  V30 31 1 26 27
M  V30 32 1 27 28
M  V30 33 1 28 29
M  V30 34 1 29 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2022-M1403-s003

>  <DOI>
10.3390/M1403

$$$$

File : molbank-2022-M1403-s003-mod.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 N  0.071633 1.627942 0.072579 0
M  V30 2 C  0.061421 0.163236 0.100063 0
M  V30 3 N  0.212204 -0.351825 -1.263096 0
M  V30 4 C  -1.120935 2.327110 0.024232 0
M  V30 5 C  1.464705 -0.698491 -1.736866 0
M  V30 6 C  -1.130212 3.744715 0.096285 0
M  V30 7 C  -2.365046 4.386944 0.041202 0
M  V30 8 N  -3.479297 3.650889 -0.074175 0
M  V30 9 C  -3.419954 2.340983 -0.135972 0
M  V30 10 N  -2.273738 1.685577 -0.095592 0
M  V30 11 N  2.519719 -0.669501 -0.936253 0
M  V30 12 C  3.720100 -1.003995 -1.374645 0
M  V30 13 N  3.934615 -1.367680 -2.617589 0
M  V30 14 C  2.930098 -1.421646 -3.503410 0
M  V30 15 C  1.642750 -1.085765 -3.090824 0
M  V30 16 C  -0.016324 4.676945 0.223506 0
M  V30 17 C  -0.386715 5.957815 0.260888 0
M  V30 18 S  -2.130942 6.123356 0.144970 0
M  V30 19 S  2.907834 -1.862820 -5.202107 0
M  V30 20 C  1.177842 -1.590188 -5.328481 0
M  V30 21 C  0.661642 -1.194432 -4.163952 0
M  V30 22 C  1.434689 4.221100 0.306801 0
M  V30 23 C  2.345230 5.411760 0.001638 0
M  V30 24 C  1.928565 6.598059 0.876473 0
M  V30 25 C  0.577117 7.124766 0.388037 0
M  V30 26 C  0.372123 -1.781290 -6.601749 0
M  V30 27 C  -1.112680 -1.861067 -6.239260 0
M  V30 28 C  -1.467311 -0.678054 -5.333186 0
M  V30 29 C  -0.816096 -0.883548 -3.964420 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 3 1 1 4
M  V30 2 1 2 3
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 10 1 10 4
M  V30 11 2 5 11
M  V30 16 1 15 5
M  V30 6 1 6 7
M  V30 17 1 6 16
M  V30 7 2 7 8
M  V30 20 1 18 7
M  V30 8 1 8 9
M  V30 9 2 9 10
M  V30 12 1 11 12
M  V30 13 2 12 13
M  V30 14 1 13 14
M  V30 15 2 14 15
M  V30 21 1 14 19
M  V30 24 1 21 15
M  V30 18 2 16 17
M  V30 25 1 16 22
M  V30 19 1 17 18
M  V30 29 1 25 17
M  V30 22 1 19 20
M  V30 23 2 20 21
M  V30 30 1 20 26
M  V30 34 1 29 21
M  V30 26 1 22 23
M  V30 27 1 23 24
M  V30 28 1 24 25
M  V30 31 1 26 27
M  V30 32 1 27 28
M  V30 33 1 28 29
M  V30 END BOND
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2022-M1403-s003-mod

>  <DOI>
10.3390/M1403

$$$$

File : molbank-2022-M1403-s002.mol

 33 39  0  0  0  0  0  0  0  0999 V2000
   21.5785  -12.7120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3419  -13.3653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8902  -13.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4655  -13.4026    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.2729  -12.7351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6998  -12.1869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1188  -13.9287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0594  -14.6210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.6292  -15.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2584  -14.7239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.3178  -14.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7481  -13.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9501  -12.9693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6448  -12.9560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8721  -13.6125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   24.9806  -12.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6218  -11.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9271  -11.7660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5913  -12.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7127  -13.9494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0594  -13.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5279  -14.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6497  -14.8444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3030  -15.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8345  -14.6335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9381  -13.7932    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.1051  -13.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7981  -13.0691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1016  -12.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7122  -11.8688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0191  -11.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7156  -12.5434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1890  -12.1366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  5  6  2  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 13 12  1  0
 14 13  2  0
 15 14  1  0
 11 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 13  1  0
  2 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 26 22  1  0
 27 26  1  0
 28 27  2  0
 21 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 27  1  0
  1 33  2  0
M  END
>  <MOL_ID>
molbank-2022-M1403-s002

>  <DOI>
10.3390/M1403

$$$$

File : molbank-2022-M1403-s002-mod.mol

 33 39  0  0  0  0  0  0  0  0999 V2000
    5.6373    2.9067   -0.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9251    4.0494   -0.0832 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5094    3.6875    0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4409    2.2228    0.0745 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6998    1.7524   -0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0182    0.5812   -0.0198 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2884    1.4596    0.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8507    1.0706    1.3741 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7550    0.3434    1.4947 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0460   -0.0318    0.4551 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4094    0.3130   -0.7870 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5584    1.0815   -0.9698 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8204    1.3757   -2.3733 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9196    0.8582   -3.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3218   -0.0322   -2.3448 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9620    1.0184   -4.7202 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9091    2.1692   -5.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2346    1.9625   -4.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0158    2.2001   -2.8335 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4379    5.3362   -0.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7553    6.0487    1.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2749    7.3352    0.8972 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4389    7.8442   -0.3308 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1233    7.1476   -1.3982 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6347    5.9231   -1.3204 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5995    8.0123    2.4835 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0398    6.5626    3.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6388    5.6361    2.4285 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1008    4.2724    2.8420 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4986    4.0034    4.2942 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1020    5.2075    5.1538 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0158    6.3859    4.8092 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8443    2.8297   -0.2251 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  5  6  2  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 13 12  1  0
 14 13  2  0
 15 14  1  0
 11 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 13  1  0
  2 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 26 22  1  0
 27 26  1  0
 28 27  2  0
 21 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 27  1  0
  1 33  2  0
M  END
>  <MOL_ID>
molbank-2022-M1403-s002-mod

>  <DOI>
10.3390/M1403

$$$$

File : molbank-2022-M1402-s003.mol

 95 94  0  0  0  0  0  0  0  0999 V2000
   -1.6059    3.6954   -0.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3775    4.3913   -1.4486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2214    2.9939   -3.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4499    2.2992   -2.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2872    2.2696   -0.7848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3199    4.4409   -0.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7884    4.9986   -2.3108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5218    1.5805    0.3016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9412    2.3552   -3.8819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1341    0.8866   -2.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7533    1.0859    0.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4297    0.4696    1.0429 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.9194    0.3061    2.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3520    0.7834    2.5658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0780    1.4266    1.5679 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5300    4.0026    0.8414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0578    5.4333   -0.7313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9888   -0.1038   -2.2023 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8903    0.6499   -3.0779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4889   -1.3187   -2.6920 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6469    4.8476    0.9051 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7354    2.9882   -1.8155 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3713    3.6688    0.8080 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8851    4.3286   -1.4659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0938    4.4863   -3.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8051   -0.0552    0.7550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4683   -2.4391   -2.3677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8124   -2.1441   -3.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7918   -3.2645   -2.6958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1359   -2.9695   -3.3483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1153   -4.0899   -3.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4594   -3.7949   -3.6764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4388   -4.9153   -3.3520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7830   -4.6203   -4.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6077    4.3407    1.9724 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0593    2.9293    1.6210 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0201    2.4223    2.6884 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4717    1.0109    2.3370 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4325    0.5040    3.4044 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8841   -0.9075    3.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8449   -1.4144    4.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2965   -2.8258    3.7690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2349    1.7187   -0.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2084    1.1987   -0.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5074   -0.2049    3.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7791    0.6548    3.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0866    1.8115    1.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3590   -1.2480   -3.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4931   -1.5349   -2.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1611    4.8570   -0.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3173    5.8791    1.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2420    3.7292   -0.5986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2996    5.3594   -1.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2256    3.8511   -2.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3917    4.8951   -2.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7026    4.7025   -4.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0925    4.9618   -3.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0717    0.1623   -0.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5389    0.4383    1.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8252   -1.1551    0.9239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0708   -3.4029   -2.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5990   -2.5096   -1.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2099   -1.1803   -2.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6817   -2.0736   -4.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3943   -4.2283   -3.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9225   -3.3350   -1.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5334   -2.0057   -2.9585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0052   -2.8990   -4.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7178   -5.0537   -3.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2460   -4.1604   -1.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8569   -2.8311   -3.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3287   -3.7244   -4.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0414   -5.8791   -3.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5695   -4.9858   -2.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4986   -5.4391   -3.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1804   -3.6565   -3.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6522   -4.5498   -5.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4943    5.0118    2.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0936    4.3306    2.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1727    2.2582    1.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5734    2.9393    0.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9067    3.0934    2.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5060    2.4122    3.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5851    0.3398    2.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9858    1.0210    1.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3191    1.1751    3.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9184    0.4939    4.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9975   -1.5786    3.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3982   -0.8974    2.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7315   -0.7433    4.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3308   -1.4245    5.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9986   -3.1963    4.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4099   -3.4969    3.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8105   -2.8157    2.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4986    0.0000    1.4813 I   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  5  1  1  0
  1  6  1  0
  1 23  1  0
  2  7  2  0
  2 24  1  0
  3  4  1  0
  3  9  2  0
  3 25  1  0
  4  5  1  0
  4 10  1  0
  4 22  1  0
  5  8  1  0
  5 43  1  0
  6 16  1  0
  6 17  2  0
 11  8  1  0
  8 15  2  0
 10 18  1  0
 10 19  2  0
 12 11  2  0
 11 44  1  0
 12 13  1  0
 12 26  1  0
 14 13  2  0
 13 45  1  0
 15 14  1  0
 14 46  1  0
 15 47  1  0
 16 21  1  0
 18 20  1  0
 20 27  1  0
 20 48  1  0
 20 49  1  0
 21 35  1  0
 21 50  1  0
 21 51  1  0
 24 52  1  0
 24 53  1  0
 24 54  1  0
 25 55  1  0
 25 56  1  0
 25 57  1  0
 26 58  1  0
 26 59  1  0
 26 60  1  0
 27 28  1  0
 27 61  1  0
 27 62  1  0
 28 29  1  0
 28 63  1  0
 28 64  1  0
 29 30  1  0
 29 65  1  0
 29 66  1  0
 30 31  1  0
 30 67  1  0
 30 68  1  0
 31 32  1  0
 31 69  1  0
 31 70  1  0
 32 33  1  0
 32 71  1  0
 32 72  1  0
 33 34  1  0
 33 73  1  0
 33 74  1  0
 34 75  1  0
 34 76  1  0
 34 77  1  0
 35 36  1  0
 35 78  1  0
 35 79  1  0
 36 37  1  0
 36 80  1  0
 36 81  1  0
 37 38  1  0
 37 82  1  0
 37 83  1  0
 38 39  1  0
 38 84  1  0
 38 85  1  0
 39 40  1  0
 39 86  1  0
 39 87  1  0
 40 41  1  0
 40 88  1  0
 40 89  1  0
 41 42  1  0
 41 90  1  0
 41 91  1  0
 42 92  1  0
 42 93  1  0
 42 94  1  0
M  CHG  2  12   1  95  -1
M  END
>  <MOL_ID>
molbank-2022-M1402-s003

>  <DOI>
10.3390/M1402

$$$$

File : molbank-2022-M1402-s003-mod.mol

 95 94  0  0  0  0  0  0  0  0999 V2000
    1.0732   -4.2460   -1.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1510   -4.2118    0.4871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4249   -1.9790   -1.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0639   -1.7482   -1.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7625   -3.0068   -1.5922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7613   -5.4858   -1.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0354   -3.5962    1.0321 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6847   -3.0411   -3.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0307   -2.1772   -2.0629 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3703   -0.5907   -1.9889 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7875   -2.7117   -3.8622 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7272   -2.7397   -5.1791 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.6232   -3.0793   -5.8157 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4811   -3.4211   -5.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5079   -3.4088   -3.7306 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110   -6.6924   -1.3208 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8084   -5.3936   -2.1239 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0327    0.6574   -1.6284 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9199   -0.7861   -3.0470 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3585    1.7233   -2.5590 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9291   -7.8424   -1.8404 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5226   -1.4576    0.2154 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2681   -4.2600   -1.4150 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1250   -4.9458    1.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1577   -1.9626    0.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9175   -2.3838   -5.9555 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9008    3.0635   -1.9800 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2442    4.1866   -2.9607 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7865    5.5269   -2.3817 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1298    6.6500   -3.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6721    7.9902   -2.7833 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0155    9.1133   -3.7639 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5578   10.4535   -3.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9011   11.5766   -4.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1542   -9.1196   -1.5099 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9108  -10.3314   -2.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1359  -11.6085   -1.7269 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8925  -12.8204   -2.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1176  -14.0975   -1.9440 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8742  -15.3093   -2.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0993  -16.5865   -2.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8559  -17.7983   -2.7085 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.9960   -1.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7094   -2.4284   -3.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6118   -3.0907   -6.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4197   -3.6991   -5.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3682   -3.6756   -3.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4361    1.7468   -2.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8517    1.5451   -3.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0313   -7.7489   -2.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9182   -7.8894   -1.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4694   -5.9629    1.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0154   -4.4291    2.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8211   -4.9764    0.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4935   -0.9484    0.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0202   -2.6268    0.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4894   -2.3007    1.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5114   -3.2787   -6.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6136   -1.9460   -6.9063 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5130   -1.6617   -5.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1767    3.0400   -1.8174 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4077    3.2417   -1.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3217    4.2101   -3.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7373    4.0085   -3.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2911    5.5034   -2.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2933    5.7050   -1.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2074    6.6735   -3.5250 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6230    6.4718   -4.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4054    7.9667   -2.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1790    8.1683   -1.8349 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    9.1368   -3.9266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5086    8.9351   -4.7123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5198   10.4300   -3.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0646   10.6317   -2.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   11.3985   -5.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5751   12.5314   -3.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9787   11.6001   -4.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0520   -9.2131   -0.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1651   -9.0726   -1.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0130  -10.2379   -3.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8999  -10.3784   -1.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0337  -11.7021   -0.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1468  -11.5615   -2.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9947  -12.7269   -3.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8816  -12.8674   -1.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0154  -14.1910   -0.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1285  -14.0505   -2.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9764  -15.2158   -3.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8633  -15.3563   -2.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9971  -16.6800   -1.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1102  -16.5395   -2.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8450  -17.8453   -2.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3038  -18.7082   -2.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9581  -17.7048   -3.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5130   17.5314    7.2609 I   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  5  1  1  0
  1  6  1  0
  1 23  1  0
  2  7  2  0
  2 24  1  0
  3  4  1  0
  3  9  2  0
  3 25  1  0
  4  5  1  0
  4 10  1  0
  4 22  1  0
  5  8  1  0
  5 43  1  0
  6 16  1  0
  6 17  2  0
 11  8  1  0
  8 15  2  0
 10 18  1  0
 10 19  2  0
 12 11  2  0
 11 44  1  0
 12 13  1  0
 12 26  1  0
 14 13  2  0
 13 45  1  0
 15 14  1  0
 14 46  1  0
 15 47  1  0
 16 21  1  0
 18 20  1  0
 20 27  1  0
 20 48  1  0
 20 49  1  0
 21 35  1  0
 21 50  1  0
 21 51  1  0
 24 52  1  0
 24 53  1  0
 24 54  1  0
 25 55  1  0
 25 56  1  0
 25 57  1  0
 26 58  1  0
 26 59  1  0
 26 60  1  0
 27 28  1  0
 27 61  1  0
 27 62  1  0
 28 29  1  0
 28 63  1  0
 28 64  1  0
 29 30  1  0
 29 65  1  0
 29 66  1  0
 30 31  1  0
 30 67  1  0
 30 68  1  0
 31 32  1  0
 31 69  1  0
 31 70  1  0
 32 33  1  0
 32 71  1  0
 32 72  1  0
 33 34  1  0
 33 73  1  0
 33 74  1  0
 34 75  1  0
 34 76  1  0
 34 77  1  0
 35 36  1  0
 35 78  1  0
 35 79  1  0
 36 37  1  0
 36 80  1  0
 36 81  1  0
 37 38  1  0
 37 82  1  0
 37 83  1  0
 38 39  1  0
 38 84  1  0
 38 85  1  0
 39 40  1  0
 39 86  1  0
 39 87  1  0
 40 41  1  0
 40 88  1  0
 40 89  1  0
 41 42  1  0
 41 90  1  0
 41 91  1  0
 42 92  1  0
 42 93  1  0
 42 94  1  0
M  CHG  2  12   1  95  -1
M  END
>  <MOL_ID>
molbank-2022-M1402-s003-mod

>  <DOI>
10.3390/M1402

$$$$

File : molbank-2022-M1402-s002.mol

 53 52  0  0  0  0  0  0  0  0999 V2000
   -2.4756    2.4576    0.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2472    3.1535   -1.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0911    1.7561   -2.7604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3195    1.0614   -1.6653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1569    1.0319   -0.3935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1896    3.2031    0.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6580    3.7609   -1.9195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3914    0.3427    0.6929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8109    1.1175   -3.4906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0038   -0.3512   -2.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1163   -0.1519    0.4509 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5601   -0.7682    1.4342 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0498   -0.9317    2.6659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2216   -0.4544    2.9571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9476    0.1888    1.9592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3397    2.7648    1.2327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9275    4.1956   -0.3400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8584   -1.3416   -1.8110 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0206   -0.5879   -2.6866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3586   -2.5565   -2.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7772    3.6099    1.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1342    1.7504   -1.4243 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2409    2.4310    1.1993 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7548    3.0908   -1.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9635    3.2485   -2.9433 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9354   -1.2930    1.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3379   -3.6769   -1.9764 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7381    3.1029    2.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1046    0.4809   -0.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3387   -0.0391   -0.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6377   -1.4427    3.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6488   -0.5830    3.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9563    0.5737    2.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -2.4858   -3.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3765   -2.7727   -1.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2915    3.6192    0.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4477    4.6413    1.5537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1117    2.4915   -0.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1692    4.1216   -1.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0953    2.6133   -2.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2614    3.6574   -2.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5722    3.4648   -3.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9622    3.7240   -2.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2021   -1.0754    0.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6692   -0.7995    1.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9555   -2.3929    1.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9411   -4.6413   -2.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4679   -3.7475   -0.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3200   -3.4607   -2.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6248    3.7738    2.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2239    3.0936    3.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0677    2.0715    2.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1692   -0.0000    1.8726 I   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  5  1  1  0
  1  6  1  0
  1 23  1  0
  2  7  2  0
  2 24  1  0
  3  4  1  0
  3  9  2  0
  3 25  1  0
  4  5  1  0
  4 10  1  0
  4 22  1  0
  5  8  1  0
  5 29  1  0
  6 16  1  0
  6 17  2  0
 11  8  1  0
  8 15  2  0
 10 18  1  0
 10 19  2  0
 12 11  2  0
 11 30  1  0
 12 13  1  0
 12 26  1  0
 14 13  2  0
 13 31  1  0
 15 14  1  0
 14 32  1  0
 15 33  1  0
 16 21  1  0
 18 20  1  0
 20 27  1  0
 20 34  1  0
 20 35  1  0
 21 28  1  0
 21 36  1  0
 21 37  1  0
 24 38  1  0
 24 39  1  0
 24 40  1  0
 25 41  1  0
 25 42  1  0
 25 43  1  0
 26 44  1  0
 26 45  1  0
 26 46  1  0
 27 47  1  0
 27 48  1  0
 27 49  1  0
 28 50  1  0
 28 51  1  0
 28 52  1  0
M  CHG  2  12   1  53  -1
M  END
>  <MOL_ID>
molbank-2022-M1402-s002

>  <DOI>
10.3390/M1402

$$$$

File : molbank-2022-M1402-s002-mod.mol

 53 52  0  0  0  0  0  0  0  0999 V2000
    1.7305    2.2369   -0.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2811    1.9010   -0.4141 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0023    1.9202    2.6339 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3678    0.7295    1.7855 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3646    1.1584    0.7070 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4569    2.2996   -1.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0141    0.8959   -1.0149 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7301   -0.0322   -0.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7647    2.8520    2.7270 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9925   -0.3327    2.6530 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0440   -0.2519   -0.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3714   -1.2917   -1.2521 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.4685   -2.1574   -1.6699 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1354   -2.0028   -1.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7536   -0.9242   -0.5570 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2089    3.3036   -2.3483 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2625    1.4462   -1.7798 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2399   -1.0037    3.5391 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1707   -0.5803    2.5510 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9084   -2.0128    4.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9453    3.3002   -3.5997 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2157    0.2180    1.1787 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8216    3.4765    0.4683 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7995    2.8225    0.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3145    1.9479    3.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7749   -1.4901   -1.6224 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8972   -2.6658    5.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5321    4.5117   -4.4379 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2623    1.5570    1.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8113    0.4359   -0.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7745   -2.9972   -2.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4008   -2.7155   -1.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7196   -0.7804   -0.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3370   -2.7718    3.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7019   -1.5461    4.9248 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0143    3.3493   -3.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7234    2.3855   -4.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0907    2.5242    1.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4249    3.8460    0.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6644    2.7638   -0.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1888    1.5107    4.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6538    2.9791    3.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0534    1.3741    2.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2677   -2.0996   -0.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8283   -1.9955   -2.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2728   -0.5229   -1.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1037   -3.1325    4.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3989   -3.4233    5.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4685   -1.9068    5.9400 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0849    4.5092   -5.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    4.4626   -4.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7540    5.4265   -3.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2728   10.4265   10.9400 I   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  5  1  1  0
  1  6  1  0
  1 23  1  0
  2  7  2  0
  2 24  1  0
  3  4  1  0
  3  9  2  0
  3 25  1  0
  4  5  1  0
  4 10  1  0
  4 22  1  0
  5  8  1  0
  5 29  1  0
  6 16  1  0
  6 17  2  0
 11  8  1  0
  8 15  2  0
 10 18  1  0
 10 19  2  0
 12 11  2  0
 11 30  1  0
 12 13  1  0
 12 26  1  0
 14 13  2  0
 13 31  1  0
 15 14  1  0
 14 32  1  0
 15 33  1  0
 16 21  1  0
 18 20  1  0
 20 27  1  0
 20 34  1  0
 20 35  1  0
 21 28  1  0
 21 36  1  0
 21 37  1  0
 24 38  1  0
 24 39  1  0
 24 40  1  0
 25 41  1  0
 25 42  1  0
 25 43  1  0
 26 44  1  0
 26 45  1  0
 26 46  1  0
 27 47  1  0
 27 48  1  0
 27 49  1  0
 28 50  1  0
 28 51  1  0
 28 52  1  0
M  CHG  2  12   1  53  -1
M  END
>  <MOL_ID>
molbank-2022-M1402-s002-mod

>  <DOI>
10.3390/M1402

$$$$

File : molbank-2022-M1401-s002.mol

 38 42  0  0  0  0  0  0  0  0999 V2000
    6.1408   -3.8155    0.0000 Cu  0  0  0  0  0  0  0  0  0  0  0  0
    5.4374   -5.0750    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.4061   -4.2993    0.0000 Cu  0  0  0  0  0  0  0  0  0  0  0  0
    4.5197   -4.7457    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.1256   -4.6868    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.9058   -4.6868    0.0000 Cu  0  0  0  0  0  0  0  0  0  0  0  0
    7.4576   -5.2386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3356   -6.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0307   -6.3635    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5825   -5.8117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2283   -5.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6532   -4.4621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4324   -4.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7866   -5.1982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3617   -5.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7162   -6.5476    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2987   -3.7670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5195   -3.7265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1294   -3.0507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1529   -7.1341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0289   -3.2563    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.8945   -3.6136    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.3408   -3.4113    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.6298   -3.8014    0.0000 Cu  0  0  0  0  0  0  0  0  0  0  0  0
    4.0886   -3.2393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2251   -2.4711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5367   -2.1038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9747   -2.6450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3157   -3.3468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8785   -3.9931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1002   -3.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7592   -3.2357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1964   -2.5895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8551   -1.8878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2198   -4.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9980   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3397   -5.4515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3348   -1.3502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  8  7  1  0
  9  8  2  0
 10  9  1  0
 11 10  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 10  2  0
 15 16  1  0
 12 17  1  0
 17 18  1  0
 18 19  2  0
  7 11  2  0
  9 20  1  0
  3 21  1  0
 21  1  1  0
  1 22  1  0
 23  1  1  0
 24 23  1  0
 25 24  1  0
 26 25  1  0
 27 26  2  0
 28 27  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 33 28  2  0
 30 35  1  0
 35 36  1  0
 36 37  2  0
 25 29  2  0
 27 38  1  0
M  CHG  8   1   1   2  -1   3   1   5  -1   6   1  21  -1  23  -1  24   1
M  END
>  <MOL_ID>
molbank-2022-M1401-s002

>  <DOI>
10.3390/M1401

$$$$

File : molbank-2022-M1401-s002-mod.mol

 38 42  0  0  0  0  0  0  0  0999 V2000
   -0.0251    1.9997    0.0130 Cu  0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.7582    0.2293    0.9390 Cu  0  0  0  0  0  0  0  0  0  0  0  0
    1.5790    0.4159    2.9206 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.1235   -1.1313    0.4117 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.4899   -2.4931   -0.1159 Cu  0  0  0  0  0  0  0  0  0  0  0  0
    5.5762   -3.5757   -0.5354 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7628   -3.3390    0.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0337   -4.3446    0.8452 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0212   -5.2778    0.6116 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1563   -4.7089   -0.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0351   -5.4421   -0.6713 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8425   -6.7230   -0.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6900   -7.2485    0.6705 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7736   -6.5756    1.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6616   -7.1704    1.9869 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0756   -4.8638   -1.6153 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -5.2008   -3.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6509   -5.8022   -3.8290 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9241   -4.7244    0.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9788    1.9827   -0.0062 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8258    2.7895   -1.6388 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7938    2.7714    1.6886 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5630    3.5437    3.3654 Cu  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1746    4.1577    4.6985 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1547    5.5519    4.6207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3225    5.9752    4.7124 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1484    4.8579    4.8544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3426    3.7682    4.8345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9247    2.5008    4.9614 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3020    2.3973    5.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0563    3.4619    5.1193 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5337    4.6906    4.9997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3729    5.8106    5.0213 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0894    1.2974    4.9443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6632    0.9618    6.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9075   -0.2273    6.8426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4096    6.5726    5.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  8  7  1  0
  9  8  2  0
 10  9  1  0
 11 10  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 10  2  0
 15 16  1  0
 12 17  1  0
 17 18  1  0
 18 19  2  0
  7 11  2  0
  9 20  1  0
  3 21  1  0
 21  1  1  0
  1 22  1  0
 23  1  1  0
 24 23  1  0
 25 24  1  0
 26 25  1  0
 27 26  2  0
 28 27  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 33 28  2  0
 30 35  1  0
 35 36  1  0
 36 37  2  0
 25 29  2  0
 27 38  1  0
M  CHG  8   1   1   2  -1   3   1   5  -1   6   1  21  -1  23  -1  24   1
M  END
>  <MOL_ID>
molbank-2022-M1401-s002-mod

>  <DOI>
10.3390/M1401

$$$$

File : molbank-2022-M1400-s002.mol

 30 32  0  0  0  0  0  0  0  0999 V2000
   22.7500  -11.6168    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   23.3954  -10.6063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.7691  -11.2514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5146  -11.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8865  -10.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5128   -9.9591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7673   -9.9601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6320  -10.6032    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.0056  -11.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7511  -11.2473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1230  -10.6011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.7493   -9.9560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0038   -9.9570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1023  -10.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4759  -11.2452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2215  -11.2442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5933  -10.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2197   -9.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4741   -9.9539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3388  -10.5970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.7107   -9.9508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8882  -11.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5164  -12.5416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7709  -12.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3972  -11.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3990  -13.1888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7596  -13.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8900  -13.1868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.4775  -13.6768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5720  -10.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  8  1  0
 11 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 17 20  1  0
 20 21  1  0
 22  4  1  0
 23 22  2  0
 24 23  1  0
 25 24  2  0
  3 25  1  0
 24 26  1  0
 26 27  1  0
 23 28  1  0
 28 29  1  0
  2 30  1  0
M  CHG  2   1  -1   2   1
M  END
>  <MOL_ID>
molbank-2022-M1400-s002

>  <DOI>
10.3390/M1400

$$$$

File : molbank-2022-M1400-s002-mod.mol

 30 32  0  0  0  0  0  0  0  0999 V2000
    0.0021   -0.0041    0.0020 I   0  0  0  0  0  0  0  0  0  0  0  0
    7.2162    6.4600    9.1914 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6734    7.1521    8.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6671    8.5674    8.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2499    9.2251    9.3278 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7933    8.4426   10.3352 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7556    7.0597   10.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2721   10.6101    9.4070 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5504   11.0811   10.5974 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5297   12.6114   10.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9093   13.1175   10.5954 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6310   12.6465    9.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6517   11.1162    9.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9317   14.5144   10.6753 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1444   15.1907   10.6795 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1656   16.5694   10.7585 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9759   17.2785   10.8336 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7640   16.6038   10.8291 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7409   15.2254   10.7448 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9976   18.6361   10.9114 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7354   19.3019   10.9861 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1026    9.2906    7.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5540    8.6227    6.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5539    7.2209    6.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1011    6.4931    7.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0021    6.5785    5.0020 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0322    5.1500    5.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0024    9.3236    5.0755 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0337   10.7489    5.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2080    4.9959    9.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  8  1  0
 11 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 17 20  1  0
 20 21  1  0
 22  4  1  0
 23 22  2  0
 24 23  1  0
 25 24  2  0
  3 25  1  0
 24 26  1  0
 26 27  1  0
 23 28  1  0
 28 29  1  0
  2 30  1  0
M  CHG  2   1  -1   2   1
M  END
>  <MOL_ID>
molbank-2022-M1400-s002-mod

>  <DOI>
10.3390/M1400

$$$$

File : molbank-2022-M1399-s002.mol

 25 28  0  0  0  0  0  0  0  0999 V2000
   -0.0000   -0.7585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.5835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.9960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.5835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.7585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.3460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.3460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.7585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.5835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.9960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.3460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -0.7585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -1.5835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.9960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.7265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4789    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.3460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.9960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0471    1.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3019    1.9960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    1.9960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3819    1.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    0.0664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1665    0.9564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7375    0.9564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  1  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  2  1  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  7 15  1  0
  6 16  1  0
  5 17  1  0
  4 18  1  0
 15 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 15  2  0
 17 23  3  0
 22 24  1  0
 19 25  2  0
M  END
>  <MOL_ID>
molbank-2022-M1399-s002

>  <DOI>
10.3390/M1399

$$$$

File : molbank-2022-M1399-s002-mod.mol

 25 28  0  0  0  0  0  0  0  0999 V2000
    2.8082    0.8095   -1.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8812   -0.5727   -1.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1126   -1.2704   -2.3308 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2811   -0.6921   -3.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2205    0.7065   -3.6287 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9778    1.4735   -2.4715 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5481    1.6075   -0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8232    0.7761    1.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8942   -0.6045    1.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7180   -1.2409   -0.0561 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0052    1.4021    2.4318 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2583    0.6547    3.5659 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3306   -0.7239    3.4840 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1492   -1.3535    2.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1090    2.0544    0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9093    2.8568   -2.5383 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4018    1.3385   -4.9008 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5186   -1.4695   -4.6266 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0145    1.2150    0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1156    1.9920    0.0175 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7005    3.3302    0.0253 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6705    3.3477    0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5456    1.8400   -5.9100 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4623    4.4672    0.0106 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  1  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  2  1  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  7 15  1  0
  6 16  1  0
  5 17  1  0
  4 18  1  0
 15 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 15  2  0
 17 23  3  0
 22 24  1  0
 19 25  2  0
M  END
>  <MOL_ID>
molbank-2022-M1399-s002-mod

>  <DOI>
10.3390/M1399

$$$$

File : molbank-2022-M1398-s002.mol

 24 27  0  0  0  0  0  0  0  0999 V2000
   30.6892  -10.9360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2916  -11.5904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5260  -11.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1582  -10.9015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5559  -10.2472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3214  -10.2644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7192   -9.6101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.4823   -9.5473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6584   -8.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0041   -8.4043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.4236   -8.9037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.3647   -8.5064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0192   -8.9042    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   33.5996   -8.4047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3040   -7.6983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5409   -7.7612    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.7679   -7.0892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5274   -7.1864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8230   -7.8928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3591   -8.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9818  -10.1277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.4548  -10.9533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.4548  -10.9533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.4548  -10.9533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0
  2  1  1  0
  3  2  2  0
  4  3  1  0
  5  4  2  0
  6  5  1  0
  1  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  7  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 12  2  0
 17 15  1  0
 18 17  2  0
 19 18  1  0
 20 19  2  0
 14 20  1  0
  8 21  1  0
 22 23  2  0
 22 24  1  0
M  CHG  2  22   1  24  -1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  22  23  24
M  SBL   1  1   1
M  SMT   1 ^NO2
M  END
>  <MOL_ID>
molbank-2022-M1398-s002

>  <DOI>
10.3390/M1398

$$$$

File : molbank-2022-M1398-s002-mod.mol

 24 27  0  0  0  0  0  0  0  0999 V2000
    8.7292   -0.3336    0.8879 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6527   -1.3608    0.9050 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5573   -2.3933   -0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5377   -2.4011   -0.9439 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6080   -1.3802   -0.9619 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7045   -0.3390   -0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7653    0.7021   -0.0680 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4134    0.5816    0.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8991    1.8657   -0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9231    2.7170   -0.1975 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0338    2.0688   -0.2263 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4746    2.2336    0.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8525    3.8744   -0.0353 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2069    3.2783    0.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2535    1.8865    0.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5046    1.3957    0.2386 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0385    1.1883    0.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1535    1.8658    0.5071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1850    3.2471    0.3791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0131    3.9496    0.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6975   -0.5900    0.2414 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8319    0.7714    1.8674 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7898    0.8336    2.6171 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9586    1.6186    1.9236 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0
  2  1  1  0
  3  2  2  0
  4  3  1  0
  5  4  2  0
  6  5  1  0
  1  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  7  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 12  2  0
 17 15  1  0
 18 17  2  0
 19 18  1  0
 20 19  2  0
 14 20  1  0
  8 21  1  0
 22 23  2  0
 22 24  1  0
M  CHG  2  22   1  24  -1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  22  23  24
M  SBL   1  1   1
M  SMT   1 ^NO2
M  END
>  <MOL_ID>
molbank-2022-M1398-s002-mod

>  <DOI>
10.3390/M1398

$$$$

File : molbank-2022-M1397-s002.mol

119119  0  0  0  0  0  0  0  0999 V2000
    6.4616  -13.5087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2784   -8.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7921   -5.3497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7917   -6.0573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4043   -6.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0173   -6.0579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0177   -5.3503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1787   -6.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2222   -9.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9116   -7.5448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9102   -8.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5274   -8.6107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1415   -8.2572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1381   -7.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5276   -7.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7522   -7.1839    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3691   -7.5355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9860   -7.8883    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2095   -8.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4533   -9.1403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1542   -9.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6093   -8.7163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3596   -8.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6651   -7.9234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8150   -7.4996    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5251   -7.5439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7935   -6.8920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2486   -6.4303    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6441   -6.8038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4835   -6.7241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6831   -6.0426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9017   -8.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0045  -14.4864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2370  -15.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9358  -15.2915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4000  -14.7561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1617  -14.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4693  -13.9473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6262  -13.5430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3355  -13.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6149  -12.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0778  -12.4812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4671  -12.8444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3076  -12.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7892  -13.3176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5187  -12.1178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7018  -14.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4093  -14.1946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.3162   -8.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5600   -9.1403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2609   -9.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7160   -8.7163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4663   -8.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7718   -7.9234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9217   -7.4996    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.6318   -7.5439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9002   -6.8920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3553   -6.4303    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.7508   -6.8038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.5902   -6.7241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0805   -7.2376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.7897   -6.0426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.0084   -8.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9313  -14.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2010  -15.3688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9024  -15.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3341  -14.9017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0644  -14.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3630  -14.1539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4961  -13.6868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2034  -13.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4408  -13.0399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8801  -12.6082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2963  -13.0080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1481  -13.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5798  -12.4990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3479  -13.7384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7641  -14.1382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7444  -14.8456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4857   -8.2840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6300   -6.4120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6300   -6.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6300   -6.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5661   -6.0567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5661   -6.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5661   -6.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1784   -7.1184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1784   -7.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1784   -7.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2957   -8.6134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2957   -8.6134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2957   -8.6134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9739   -7.2376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9739   -7.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9739   -7.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5697   -8.7709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5697   -8.7709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5697   -8.7709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6088   -8.1209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6088   -8.1209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6088   -8.1209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9986   -9.6856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9986   -9.6856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9986   -9.6856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7730  -15.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7730  -15.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7730  -15.6980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.6764   -8.7709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.6764   -8.7709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6764   -8.7709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7155   -8.1209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.7155   -8.1209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7155   -8.1209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1053   -9.6856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1053   -9.6856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1053   -9.6856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7693  -15.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7693  -15.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7693  -15.9294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6 81  1  0
  6  7  2  0
  4  8  1  0
  8 84  1  0
  8 87  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 14 16  1  0
 16 17  2  0
 17 18  2  0
 11 92  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 23 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 25  1  0
 27 30  1  0
 30 93  1  0
 30 31  2  0
 26 32  1  0
 32 96  1  0
 32 99  1  0
 20104  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 33  1  0
 37 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 39  1  0
 41 44  1  0
 44 45  1  0
 44 46  2  0
 40 47  1  0
 47 48  2  0
 34107  1  0
 49 50  2  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  2  0
 54 49  1  0
 53 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  2  0
 59 55  1  0
 57 60  1  0
 60 61  1  0
 60 62  2  0
 56 63  1  0
 63108  1  0
 63111  1  0
 50116  1  0
 64 65  2  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  2  0
 69 64  1  0
 68 70  1  0
 70 71  1  0
 71 72  2  0
 72 73  1  0
 73 74  2  0
 74 70  1  0
 72 75  1  0
 75 76  2  0
 77 75  1  0
 78 77  1  0
 71 78  1  0
 78 79  1  0
 65119  1  0
 82 83  1  0
 81 83  1  0
 85 86  1  0
 84 86  1  0
 88 89  1  0
 87 89  1  0
 91 92  1  0
 90 91  1  0
 94 95  1  0
 93 95  1  0
 97 98  1  0
 96 98  1  0
100101  1  0
 99101  1  0
103104  1  0
102103  1  0
106107  1  0
105106  1  0
109110  1  0
108110  1  0
112113  1  0
111113  1  0
115116  1  0
114115  1  0
118119  1  0
117118  1  0
M  CHG  2  17   1  18  -1
A    1
conc. HCl
A    2
4 equiv. K2CO3
A    9
aprox. 7 h, 89%
A   80
1 equiv. 10% aq. NaOH
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  81  82  83
M  SBL   1  1   4
M  SMT   1 ^OEt
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  3  84  85  86
M  SBL   2  1   7
M  SMT   2 ^OEt
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  3  87  88  89
M  SBL   3  1   8
M  SMT   3 ^OEt
M  STY  1   4 SUP
M  SLB  1   4   4
M  SAL   4  3  90  91  92
M  SBL   4  1  18
M  SMT   4 ^EtO
M  STY  1   5 SUP
M  SLB  1   5   5
M  SAL   5  3  93  94  95
M  SBL   5  1  32
M  SMT   5 ^OEt
M  STY  1   6 SUP
M  SLB  1   6   6
M  SAL   6  3  96  97  98
M  SBL   6  1  35
M  SMT   6 ^OEt
M  STY  1   7 SUP
M  SLB  1   7   7
M  SAL   7  3  99 100 101
M  SBL   7  1  36
M  SMT   7 ^OEt
M  STY  1   8 SUP
M  SLB  1   8   8
M  SAL   8  3 102 103 104
M  SBL   8  1  37
M  SMT   8 ^EtO
M  STY  1   9 SUP
M  SLB  1   9   9
M  SAL   9  3 105 106 107
M  SBL   9  1  55
M  SMT   9 ^EtO
M  STY  1  10 SUP
M  SLB  1  10  10
M  SAL  10  3 108 109 110
M  SBL  10  1  72
M  SMT  10 ^OEt
M  STY  1  11 SUP
M  SLB  1  11  11
M  SAL  11  3 111 112 113
M  SBL  11  1  73
M  SMT  11 ^OEt
M  STY  1  12 SUP
M  SLB  1  12  12
M  SAL  12  3 114 115 116
M  SBL  12  1  74
M  SMT  12 ^EtO
M  STY  1  13 SUP
M  SLB  1  13  13
M  SAL  13  3 117 118 119
M  SBL  13  1  93
M  SMT  13 ^EtO
M  END
>  <MOL_ID>
molbank-2022-M1397-s002

>  <DOI>
10.3390/M1397

$$$$

File : molbank-2022-M1397-s002-mod.mol

119119  0  0  0  0  0  0  0  0999 V2000
   -0.0127    1.0858    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9873    6.0858    5.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8741   11.4888   11.9776 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7727   12.6917   11.9432 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4766   13.3265   11.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4768   12.2495   11.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7851   11.0858   11.2790 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9442   13.5580   12.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9745   22.0361   19.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2703   27.1309   24.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.4722   27.8431   24.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.4692   29.2402   24.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2923   29.9234   24.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0654   29.2111   24.2838 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0811   27.7925   24.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9136   29.8657   24.2979 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.9440   29.2971   24.3041 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.9745   28.7286   24.3103 N   0  0  0  0  0  0  0  0  0  0  0  0
   47.4075   38.3534   31.6823 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.3264   37.6560   32.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.3261   37.2681   33.5340 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.4014   37.5762   34.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
   48.4831   38.2744   33.8239 C   0  0  0  0  0  0  0  0  0  0  0  0
   48.4807   38.6670   32.4922 C   0  0  0  0  0  0  0  0  0  0  0  0
   49.5759   38.5882   34.6460 N   0  0  0  0  0  0  0  0  0  0  0  0
   50.8826   38.4887   34.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
   51.5938   38.9015   35.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
   50.7260   39.2389   36.3831 N   0  0  0  0  0  0  0  0  0  0  0  0
   49.5213   39.0625   35.9643 N   0  0  0  0  0  0  0  0  0  0  0  0
   53.0628   38.9663   35.5107 C   0  0  0  0  0  0  0  0  0  0  0  0
   53.7478   38.7170   34.5385 O   0  0  0  0  0  0  0  0  0  0  0  0
   51.4482   38.0192   33.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
   67.8505   47.2365   43.6624 C   0  0  0  0  0  0  0  0  0  0  0  0
   67.8685   45.8488   43.6543 C   0  0  0  0  0  0  0  0  0  0  0  0
   66.6761   45.1385   43.6619 C   0  0  0  0  0  0  0  0  0  0  0  0
   65.4715   45.8119   43.6770 C   0  0  0  0  0  0  0  0  0  0  0  0
   65.4526   47.2011   43.6847 C   0  0  0  0  0  0  0  0  0  0  0  0
   66.6466   47.9113   43.6771 C   0  0  0  0  0  0  0  0  0  0  0  0
   64.2312   47.8848   43.6942 N   0  0  0  0  0  0  0  0  0  0  0  0
   63.9772   49.0619   44.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
   62.6390   49.3537   44.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
   62.1987   48.3473   43.2939 N   0  0  0  0  0  0  0  0  0  0  0  0
   63.1540   47.5108   43.0998 N   0  0  0  0  0  0  0  0  0  0  0  0
   61.8669   50.5259   44.5270 C   0  0  0  0  0  0  0  0  0  0  0  0
   60.5739   50.6628   44.1747 O   0  0  0  0  0  0  0  0  0  0  0  0
   62.3983   51.3656   45.2254 O   0  0  0  0  0  0  0  0  0  0  0  0
   64.9107   49.8511   45.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
   64.5407   50.8836   45.6710 O   0  0  0  0  0  0  0  0  0  0  0  0
   79.8123   59.7957   53.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
   78.7312   59.0983   53.5626 C   0  0  0  0  0  0  0  0  0  0  0  0
   78.7308   58.7103   54.8947 C   0  0  0  0  0  0  0  0  0  0  0  0
   79.8061   59.0185   55.7039 C   0  0  0  0  0  0  0  0  0  0  0  0
   80.8879   59.7167   55.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
   80.8855   60.1093   53.8529 C   0  0  0  0  0  0  0  0  0  0  0  0
   81.9807   60.0305   56.0067 N   0  0  0  0  0  0  0  0  0  0  0  0
   83.2874   59.9310   55.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
   83.9985   60.3438   56.7739 C   0  0  0  0  0  0  0  0  0  0  0  0
   83.1308   60.6812   57.7438 N   0  0  0  0  0  0  0  0  0  0  0  0
   81.9261   60.5047   57.3250 N   0  0  0  0  0  0  0  0  0  0  0  0
   85.4676   60.4086   56.8714 C   0  0  0  0  0  0  0  0  0  0  0  0
   86.0512   60.7442   58.0387 O   0  0  0  0  0  0  0  0  0  0  0  0
   86.1526   60.1593   55.8992 O   0  0  0  0  0  0  0  0  0  0  0  0
   83.8529   59.4615   54.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
   95.1088   70.4275   64.6579 C   0  0  0  0  0  0  0  0  0  0  0  0
   93.8340   69.8800   64.6671 C   0  0  0  0  0  0  0  0  0  0  0  0
   92.7221   70.7099   64.6764 C   0  0  0  0  0  0  0  0  0  0  0  0
   92.8840   72.0810   64.6880 C   0  0  0  0  0  0  0  0  0  0  0  0
   94.1594   72.6292   64.6783 C   0  0  0  0  0  0  0  0  0  0  0  0
   95.2716   71.7984   64.6632 C   0  0  0  0  0  0  0  0  0  0  0  0
   94.3244   74.0226   64.6842 N   0  0  0  0  0  0  0  0  0  0  0  0
   93.5354   74.9271   64.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
   94.0589   76.1635   64.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
   95.1577   75.9968   65.1009 N   0  0  0  0  0  0  0  0  0  0  0  0
   95.3410   74.7430   65.3289 N   0  0  0  0  0  0  0  0  0  0  0  0
   93.2122   77.1751   63.6860 C   0  0  0  0  0  0  0  0  0  0  0  0
   93.4046   78.3743   63.7262 O   0  0  0  0  0  0  0  0  0  0  0  0
   92.1950   76.5805   63.0387 O   0  0  0  0  0  0  0  0  0  0  0  0
   92.3106   75.1427   63.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
   91.1526   74.6405   63.8973 O   0  0  0  0  0  0  0  0  0  0  0  0
  100.3410   83.3743   70.3289 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2438   12.5829   10.7627 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9873   12.0644   10.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3334   11.4935   10.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4705   14.7355   12.9846 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7841   17.0361   13.6550 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3052   15.8804   12.7984 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8029   12.8331   13.2109 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9745   12.4943   14.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0879   13.4312   13.3929 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.0631   27.0361   24.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8435   27.9598   24.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6504   27.1735   24.2396 O   0  0  0  0  0  0  0  0  0  0  0  0
   53.6464   39.3019   36.6780 O   0  0  0  0  0  0  0  0  0  0  0  0
   55.5739   39.7420   38.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
   55.0976   39.3456   36.7009 C   0  0  0  0  0  0  0  0  0  0  0  0
   52.2954   36.8899   33.2270 O   0  0  0  0  0  0  0  0  0  0  0  0
   53.4279   34.9234   32.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
   52.6740   36.2040   32.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
   52.2062   39.0737   32.4093 O   0  0  0  0  0  0  0  0  0  0  0  0
   53.2616   40.0634   30.4735 C   0  0  0  0  0  0  0  0  0  0  0  0
   52.3000   38.9892   30.9859 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.0631   37.3533   29.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.3349   37.7827   30.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.2675   37.3524   31.4055 O   0  0  0  0  0  0  0  0  0  0  0  0
   71.4678   45.0634   43.6158 C   0  0  0  0  0  0  0  0  0  0  0  0
   70.2423   45.9791   43.6324 C   0  0  0  0  0  0  0  0  0  0  0  0
   69.0543   45.1850   43.6394 O   0  0  0  0  0  0  0  0  0  0  0  0
   84.7001   58.3322   54.5877 O   0  0  0  0  0  0  0  0  0  0  0  0
   85.8327   56.3656   53.7568 C   0  0  0  0  0  0  0  0  0  0  0  0
   85.0788   57.6463   53.3927 C   0  0  0  0  0  0  0  0  0  0  0  0
   84.6110   60.5160   53.7700 O   0  0  0  0  0  0  0  0  0  0  0  0
   85.6663   61.5056   51.8342 C   0  0  0  0  0  0  0  0  0  0  0  0
   84.7048   60.4315   52.3466 C   0  0  0  0  0  0  0  0  0  0  0  0
   76.4678   58.7956   50.6710 C   0  0  0  0  0  0  0  0  0  0  0  0
   77.7396   59.2250   51.4052 C   0  0  0  0  0  0  0  0  0  0  0  0
   77.6723   58.7947   52.7662 O   0  0  0  0  0  0  0  0  0  0  0  0
   92.3543   66.5056   64.6631 C   0  0  0  0  0  0  0  0  0  0  0  0
   92.3335   68.0355   64.6715 C   0  0  0  0  0  0  0  0  0  0  0  0
   93.6742   68.5301   64.6614 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6 81  1  0
  6  7  2  0
  4  8  1  0
  8 84  1  0
  8 87  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 14 16  1  0
 16 17  2  0
 17 18  2  0
 11 92  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 23 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 25  1  0
 27 30  1  0
 30 93  1  0
 30 31  2  0
 26 32  1  0
 32 96  1  0
 32 99  1  0
 20104  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 33  1  0
 37 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 39  1  0
 41 44  1  0
 44 45  1  0
 44 46  2  0
 40 47  1  0
 47 48  2  0
 34107  1  0
 49 50  2  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  2  0
 54 49  1  0
 53 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  2  0
 59 55  1  0
 57 60  1  0
 60 61  1  0
 60 62  2  0
 56 63  1  0
 63108  1  0
 63111  1  0
 50116  1  0
 64 65  2  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  2  0
 69 64  1  0
 68 70  1  0
 70 71  1  0
 71 72  2  0
 72 73  1  0
 73 74  2  0
 74 70  1  0
 72 75  1  0
 75 76  2  0
 77 75  1  0
 78 77  1  0
 71 78  1  0
 78 79  1  0
 65119  1  0
 82 83  1  0
 81 83  1  0
 85 86  1  0
 84 86  1  0
 88 89  1  0
 87 89  1  0
 91 92  1  0
 90 91  1  0
 94 95  1  0
 93 95  1  0
 97 98  1  0
 96 98  1  0
100101  1  0
 99101  1  0
103104  1  0
102103  1  0
106107  1  0
105106  1  0
109110  1  0
108110  1  0
112113  1  0
111113  1  0
115116  1  0
114115  1  0
118119  1  0
117118  1  0
M  CHG  2  17   1  18  -1
A    1
conc. HCl
A    2
4 equiv. K2CO3
A    9
aprox. 7 h, 89%
A   80
1 equiv. 10% aq. NaOH
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  81  82  83
M  SBL   1  1   4
M  SMT   1 ^OEt
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  3  84  85  86
M  SBL   2  1   7
M  SMT   2 ^OEt
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  3  87  88  89
M  SBL   3  1   8
M  SMT   3 ^OEt
M  STY  1   4 SUP
M  SLB  1   4   4
M  SAL   4  3  90  91  92
M  SBL   4  1  18
M  SMT   4 ^EtO
M  STY  1   5 SUP
M  SLB  1   5   5
M  SAL   5  3  93  94  95
M  SBL   5  1  32
M  SMT   5 ^OEt
M  STY  1   6 SUP
M  SLB  1   6   6
M  SAL   6  3  96  97  98
M  SBL   6  1  35
M  SMT   6 ^OEt
M  STY  1   7 SUP
M  SLB  1   7   7
M  SAL   7  3  99 100 101
M  SBL   7  1  36
M  SMT   7 ^OEt
M  STY  1   8 SUP
M  SLB  1   8   8
M  SAL   8  3 102 103 104
M  SBL   8  1  37
M  SMT   8 ^EtO
M  STY  1   9 SUP
M  SLB  1   9   9
M  SAL   9  3 105 106 107
M  SBL   9  1  55
M  SMT   9 ^EtO
M  STY  1  10 SUP
M  SLB  1  10  10
M  SAL  10  3 108 109 110
M  SBL  10  1  72
M  SMT  10 ^OEt
M  STY  1  11 SUP
M  SLB  1  11  11
M  SAL  11  3 111 112 113
M  SBL  11  1  73
M  SMT  11 ^OEt
M  STY  1  12 SUP
M  SLB  1  12  12
M  SAL  12  3 114 115 116
M  SBL  12  1  74
M  SMT  12 ^EtO
M  STY  1  13 SUP
M  SLB  1  13  13
M  SAL  13  3 117 118 119
M  SBL  13  1  93
M  SMT  13 ^EtO
M  END
>  <MOL_ID>
molbank-2022-M1397-s002-mod

>  <DOI>
10.3390/M1397

$$$$

File : molbank-2022-M1396-s002.mol

175181  0  0  0  0  0  0  0  0999 V2000
   -0.9610   -1.2294    0.5622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0702   -1.3736   -0.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0731   -0.4396   -0.1646 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0018    0.6924    0.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9427    0.9478    1.3878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7787   -0.0167    1.4482 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0019   -2.1759    0.5167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2162   -2.5866   -1.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4593    0.7054    1.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1354    1.6696    0.5702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9155    2.0768    2.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5667    0.7614    1.8638 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7361    1.4345    1.4739 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7838    2.0600    0.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6608    1.9942   -0.6343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5062    1.3210   -0.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8590    1.5003    2.3148 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0136    2.1735    1.9119 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0606    2.7891    0.6645 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9531    2.7331   -0.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0028   -2.0517    1.1816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1530   -3.2509   -0.2647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9647    2.3123    2.8363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9416    2.9341    2.0806 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0036   -3.4569   -0.8948 N   0  3  0  0  0  0  0  0  0  0  0  0
   -5.1955    1.1738   -0.3680 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.9999   -4.4036    0.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1112   -5.2219    0.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2073   -5.0436   -0.6226 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1730   -4.0540   -1.6004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0389   -3.2611   -1.7189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6154    1.9820   -1.3553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5961    1.5458   -2.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1286    0.2698   -2.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6728   -0.5439   -1.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6904   -0.0622   -0.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2881   -5.8193   -0.4895 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3394   -5.6452   -1.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4203   -6.4209   -1.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0736   -0.1721   -2.9149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5830   -1.3985   -2.7600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5279   -1.8404   -3.5963 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5147   -6.2399   -2.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6430   -7.0499   -1.8654 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6905   -8.0521   -0.8826 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5784   -8.2362   -0.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4512   -7.4126   -0.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0583   -3.1170   -3.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0448   -3.5782   -4.3084 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5136   -2.7670   -5.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9748   -1.4698   -5.5185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9828   -1.0214   -4.6311 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8177   -8.8756   -0.7293 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8486   -9.8673    0.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7542  -10.0484    1.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6259   -9.2384    0.9541 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5055   -3.2155   -6.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9604   -2.3964   -7.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4301   -1.1197   -7.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4435   -0.6587   -6.5647 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9649   -4.0893   -0.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7791   -5.3092   -1.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9935   -6.2199   -0.9183 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8077   -7.4398   -1.8109 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0220   -8.3505   -1.6864 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8363   -9.5704   -2.5791 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0506  -10.4811   -2.4546 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8649  -11.7011   -3.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0792  -12.6118   -3.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8934  -13.8317   -4.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1078  -14.7424   -3.9909 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9220  -15.9623   -4.8835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6932    4.0242    2.9265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8661    4.9937    2.8641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5963    6.1780    3.7829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7692    7.1475    3.7205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4993    8.3317    4.6394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6722    9.3012    4.5770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4024   10.4855    5.4958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5753   11.4549    5.4334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3054   12.6392    6.3523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4784   13.6087    6.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2085   14.7929    7.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3814   15.7624    7.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9225   -0.5962   -0.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7065   -0.3819    2.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1211   -3.1558   -0.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3194   -2.2736   -2.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5647    1.7752    1.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7626    2.6579    0.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5230    0.2729    2.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6914    2.4786   -1.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3664    1.2770   -0.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8284    1.0159    3.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8862    2.2175    2.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9703    3.3196    0.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9967    3.2217   -1.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8751   -4.5305    0.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1246   -6.0001    0.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0322   -3.9019   -2.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0056   -2.4742   -2.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1833    2.9876   -1.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9470    2.1998   -3.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0848   -1.5546   -0.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3183   -0.6918    0.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3124   -6.6007    0.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3152   -4.8638   -2.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4319    0.4734   -3.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2246   -2.0439   -1.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4907   -5.4584   -2.7783 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5046   -6.9016   -2.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5829   -7.5506    0.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7001   -3.7626   -2.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4597   -4.5883   -4.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5595   -0.0134   -4.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6859   -8.7377   -1.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7378  -10.5055    0.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7783  -10.8298    1.8672 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7643   -9.3867    1.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9287   -4.2235   -6.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7378   -2.7600   -7.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7883   -0.4741   -8.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0285    0.3513   -6.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8773   -3.5352   -0.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0756   -4.4172    0.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1333   -5.8632   -0.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6684   -4.9812   -2.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9059   -5.6658   -1.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1041   -6.5478    0.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8953   -7.9938   -1.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6970   -7.1119   -2.8687 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9345   -7.7965   -2.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1327   -8.6784   -0.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9238  -10.1245   -2.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7256   -9.2425   -3.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9631   -9.9271   -2.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1613  -10.8091   -1.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9524  -12.2551   -3.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7542  -11.3731   -4.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9916  -12.0577   -3.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1899  -12.9397   -2.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9810  -14.3857   -3.8004 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7827  -13.5037   -5.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0202  -14.1883   -4.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2185  -15.0703   -2.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8094  -16.6279   -4.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0096  -16.5164   -4.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8113  -15.6344   -5.9413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5676    3.6615    3.9712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7649    4.5437    2.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9917    5.3565    1.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7944    4.4743    3.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4706    5.8152    4.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6680    6.6974    3.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8948    7.5102    2.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6975    6.6280    4.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3737    7.9690    5.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5710    8.8512    4.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7978    9.6640    3.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6005    8.7818    4.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2768   10.1227    6.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4741   11.0049    5.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7009   11.8177    4.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5036   10.9355    5.7609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1798   12.2764    7.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3772   13.1586    6.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6040   13.9714    5.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4066   13.0892    6.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0829   14.4302    8.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2802   15.3124    6.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1842   16.6279    7.8178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5070   16.1252    6.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3097   15.2430    7.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2378    0.0000    0.3946 Br  0  5  0  0  0  0  0  0  0  0  0  0
   13.7378    0.0000    0.3946 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  1  6  1  0
  1  7  1  0
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 85  1  0
  4  5  2  0
  4 10  1  0
  5  6  1  0
  5 11  1  0
  6  9  1  0
  6 86  1  0
  7 21  2  0
  7 22  1  0
  8 25  1  0
  8 87  1  0
  8 88  1  0
  9 12  2  0
 16  9  1  0
 10 26  1  0
 10 89  1  0
 10 90  1  0
 11 23  2  0
 11 24  1  0
 12 13  1  0
 12 91  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 20 14  1  0
 16 15  2  0
 15 92  1  0
 16 93  1  0
 17 18  2  0
 17 94  1  0
 18 19  1  0
 18 95  1  0
 19 20  2  0
 19 96  1  0
 20 97  1  0
 22 61  1  0
 24 73  1  0
 25 27  2  0
 25 31  1  0
 26 32  2  0
 26 36  1  0
 27 28  1  0
 27 98  1  0
 28 29  2  0
 28 99  1  0
 29 30  1  0
 29 37  1  0
 30 31  2  0
 30100  1  0
 31101  1  0
 32 33  1  0
 32102  1  0
 33 34  2  0
 33103  1  0
 34 35  1  0
 34 40  1  0
 35 36  2  0
 35104  1  0
 36105  1  0
 37 38  2  0
 37106  1  0
 38 39  1  0
 38107  1  0
 39 43  2  0
 39 47  1  0
 40 41  2  0
 40108  1  0
 41 42  1  0
 41109  1  0
 42 48  2  0
 42 52  1  0
 43 44  1  0
 43110  1  0
 44 45  2  0
 44111  1  0
 45 46  1  0
 45 53  1  0
 46 47  2  0
 56 46  1  0
 47112  1  0
 48 49  1  0
 48113  1  0
 49 50  2  0
 49114  1  0
 50 51  1  0
 50 57  1  0
 51 52  2  0
 60 51  1  0
 52115  1  0
 53 54  2  0
 53116  1  0
 54 55  1  0
 54117  1  0
 55 56  2  0
 55118  1  0
 56119  1  0
 57 58  2  0
 57120  1  0
 58 59  1  0
 58121  1  0
 59 60  2  0
 59122  1  0
 60123  1  0
 61 62  1  0
 61124  1  0
 61125  1  0
 62 63  1  0
 62126  1  0
 62127  1  0
 63 64  1  0
 63128  1  0
 63129  1  0
 64 65  1  0
 64130  1  0
 64131  1  0
 65 66  1  0
 65132  1  0
 65133  1  0
 66 67  1  0
 66134  1  0
 66135  1  0
 67 68  1  0
 67136  1  0
 67137  1  0
 68 69  1  0
 68138  1  0
 68139  1  0
 69 70  1  0
 69140  1  0
 69141  1  0
 70 71  1  0
 70142  1  0
 70143  1  0
 71 72  1  0
 71144  1  0
 71145  1  0
 72146  1  0
 72147  1  0
 72148  1  0
 73 74  1  0
 73149  1  0
 73150  1  0
 74 75  1  0
 74151  1  0
 74152  1  0
 75 76  1  0
 75153  1  0
 75154  1  0
 76 77  1  0
 76155  1  0
 76156  1  0
 77 78  1  0
 77157  1  0
 77158  1  0
 78 79  1  0
 78159  1  0
 78160  1  0
 79 80  1  0
 79161  1  0
 79162  1  0
 80 81  1  0
 80163  1  0
 80164  1  0
 81 82  1  0
 81165  1  0
 81166  1  0
 82 83  1  0
 82167  1  0
 82168  1  0
 83 84  1  0
 83169  1  0
 83170  1  0
 84171  1  0
 84172  1  0
 84173  1  0
M  CHG  4  25   1  26   1 174  -1 175  -1
M  END
>  <MOL_ID>
molbank-2022-M1396-s002

>  <DOI>
10.3390/M1396

$$$$

File : molbank-2022-M1396-s002-mod.mol

175181  0  0  0  0  0  0  0  0999 V2000
   -1.3007    0.8171    1.5197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7050    1.8676    0.9293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5986    3.0680    1.5772 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3848    3.3379    2.6639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0040    2.3472    3.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8527    0.9112    2.9137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4060   -0.4044    0.8149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1532    1.7232   -0.4656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9197    0.2139    3.8700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5592    4.7633    3.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8157    2.6634    4.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3671   -0.8553    4.5831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4995   -1.5082    5.4754 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8307   -1.0409    5.6183 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2565    0.0666    4.8651 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3902    0.6703    4.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9252   -2.6158    6.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0570   -3.2232    7.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2513   -2.7635    7.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6983   -1.6936    6.5106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8466   -0.5383   -0.2574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1269   -1.4215    1.3316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0487    3.8263    4.7152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3318    1.6756    5.2037 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2851    1.4536   -0.3962 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.5275    5.0892    4.1086 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.6948    0.2091   -0.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0386   -0.0909   -0.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9727    0.9498   -0.2667 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4913    2.2558   -0.4336 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1298    2.4624   -0.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6842    5.4000    3.6878 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6858    5.7134    4.5818 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4004    5.6981    5.9542 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0996    5.3622    6.3546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8408    5.0678    5.3903 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4191    0.6786   -0.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2976    1.6903   -0.2942 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7438    1.4191   -0.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4378    6.0263    6.9475 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.0058    8.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1806    6.3339    9.2511 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1999    0.0980   -0.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5273   -0.1763    0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4678    0.8654   -0.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0217    2.2012   -0.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6467    2.4667   -0.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4787    6.6683    8.8215 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4508    6.9743    9.7177 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1681    6.9601   11.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8641    6.6249   11.5423 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8699    6.3168   10.6027 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8467    0.6049   -0.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7335    1.6331   -0.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2955    2.9457   -0.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9681    3.2374   -0.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1584    7.2739   12.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8555    7.2523   13.3687 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5744    6.9233   13.8077 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5890    6.6132   12.9219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1903   -2.6264    0.5659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0451   -3.6569    1.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1129   -4.9469    0.4864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9677   -5.9774    1.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0356   -7.2674    0.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8904   -8.2979    1.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9583   -9.5879    0.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8131  -10.6184    1.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8810  -11.9084    0.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7358  -12.9389    0.9885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8037  -14.2289    0.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6585  -15.2594    0.9091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1427    2.0676    6.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6343    0.8208    7.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5024    1.2405    8.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9940   -0.0062    8.9773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8622    0.4135   10.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3537   -0.8333   10.9033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2219   -0.4136   12.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7135   -1.6603   12.8293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5817   -1.2406   14.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0732   -2.4874   14.7553 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9414   -2.0677   15.9431 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4329   -3.3145   16.6813 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0369    3.7308    1.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8273    0.4242    2.9441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3236    2.6455   -1.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6538    0.8971   -0.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4677    5.4328    2.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5444    4.8824    3.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3837   -1.2001    4.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2673    0.4340    4.9638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7213    1.5182    3.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9359   -2.9833    6.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3868   -4.0739    7.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9201   -3.2635    7.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7145   -1.3480    6.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9673   -0.5856   -0.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3666   -1.1117   -0.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1765    3.0868   -0.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7490    3.4643   -0.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8939    5.4092    2.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6752    5.9664    4.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1628    5.3380    7.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8469    4.8119    5.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7732   -0.3336   -0.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9435    2.7025   -0.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4350    6.2834    6.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1462    5.7487    8.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4845   -0.7073    0.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8620   -1.1950    0.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2936    3.4786   -0.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7040    6.6812    7.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4421    7.2286    9.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8718    6.0641   10.9289 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2018   -0.4069    0.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7927    1.4285   -0.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0202    3.7429   -0.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6427    4.2592   -0.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1559    7.5309   11.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6198    7.4942   14.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3606    6.9140   14.8663 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6008    6.3594   13.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6358   -2.4159   -0.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1841   -3.0217    0.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5995   -3.8673    2.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0513   -3.2616    1.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5585   -4.7364   -0.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1067   -5.3422    0.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5222   -6.1878    2.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9739   -5.5821    1.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4812   -7.0569   -0.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0294   -7.6627    0.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4449   -8.5083    2.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8966   -7.9026    1.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4039   -9.3774   -0.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9521   -9.9832    0.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3675  -10.8289    2.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8193  -10.2231    1.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3265  -11.6980   -0.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8748  -12.3037    0.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2902  -13.1494    1.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7420  -12.5436    1.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2492  -14.0185   -0.8036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7975  -14.6242    0.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2129  -15.4699    1.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6646  -14.8641    1.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7068  -16.1784    0.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5547    2.6842    6.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9990    2.6382    5.9536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2222    0.2042    6.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7780    0.2502    7.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9145    1.8571    8.9190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3587    1.8112    7.8796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5820   -0.6228    8.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1377   -0.5769    9.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2742    1.0300   10.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7185    0.9841    9.8056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9417   -1.4499   10.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4974   -1.4039   11.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6339    0.2030   12.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0782    0.1571   11.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3014   -2.2769   12.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8572   -2.2310   13.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9937   -0.6241   14.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4379   -0.6700   13.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6612   -3.1040   14.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2169   -3.0581   15.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3534   -1.4511   16.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7977   -1.4971   15.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0515   -3.0155   17.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0209   -3.9310   16.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5767   -3.8851   17.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7927   12.5309   22.5275 Br  0  5  0  0  0  0  0  0  0  0  0  0
   23.7927   17.5309   27.5275 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  1  6  1  0
  1  7  1  0
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 85  1  0
  4  5  2  0
  4 10  1  0
  5  6  1  0
  5 11  1  0
  6  9  1  0
  6 86  1  0
  7 21  2  0
  7 22  1  0
  8 25  1  0
  8 87  1  0
  8 88  1  0
  9 12  2  0
 16  9  1  0
 10 26  1  0
 10 89  1  0
 10 90  1  0
 11 23  2  0
 11 24  1  0
 12 13  1  0
 12 91  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 20 14  1  0
 16 15  2  0
 15 92  1  0
 16 93  1  0
 17 18  2  0
 17 94  1  0
 18 19  1  0
 18 95  1  0
 19 20  2  0
 19 96  1  0
 20 97  1  0
 22 61  1  0
 24 73  1  0
 25 27  2  0
 25 31  1  0
 26 32  2  0
 26 36  1  0
 27 28  1  0
 27 98  1  0
 28 29  2  0
 28 99  1  0
 29 30  1  0
 29 37  1  0
 30 31  2  0
 30100  1  0
 31101  1  0
 32 33  1  0
 32102  1  0
 33 34  2  0
 33103  1  0
 34 35  1  0
 34 40  1  0
 35 36  2  0
 35104  1  0
 36105  1  0
 37 38  2  0
 37106  1  0
 38 39  1  0
 38107  1  0
 39 43  2  0
 39 47  1  0
 40 41  2  0
 40108  1  0
 41 42  1  0
 41109  1  0
 42 48  2  0
 42 52  1  0
 43 44  1  0
 43110  1  0
 44 45  2  0
 44111  1  0
 45 46  1  0
 45 53  1  0
 46 47  2  0
 56 46  1  0
 47112  1  0
 48 49  1  0
 48113  1  0
 49 50  2  0
 49114  1  0
 50 51  1  0
 50 57  1  0
 51 52  2  0
 60 51  1  0
 52115  1  0
 53 54  2  0
 53116  1  0
 54 55  1  0
 54117  1  0
 55 56  2  0
 55118  1  0
 56119  1  0
 57 58  2  0
 57120  1  0
 58 59  1  0
 58121  1  0
 59 60  2  0
 59122  1  0
 60123  1  0
 61 62  1  0
 61124  1  0
 61125  1  0
 62 63  1  0
 62126  1  0
 62127  1  0
 63 64  1  0
 63128  1  0
 63129  1  0
 64 65  1  0
 64130  1  0
 64131  1  0
 65 66  1  0
 65132  1  0
 65133  1  0
 66 67  1  0
 66134  1  0
 66135  1  0
 67 68  1  0
 67136  1  0
 67137  1  0
 68 69  1  0
 68138  1  0
 68139  1  0
 69 70  1  0
 69140  1  0
 69141  1  0
 70 71  1  0
 70142  1  0
 70143  1  0
 71 72  1  0
 71144  1  0
 71145  1  0
 72146  1  0
 72147  1  0
 72148  1  0
 73 74  1  0
 73149  1  0
 73150  1  0
 74 75  1  0
 74151  1  0
 74152  1  0
 75 76  1  0
 75153  1  0
 75154  1  0
 76 77  1  0
 76155  1  0
 76156  1  0
 77 78  1  0
 77157  1  0
 77158  1  0
 78 79  1  0
 78159  1  0
 78160  1  0
 79 80  1  0
 79161  1  0
 79162  1  0
 80 81  1  0
 80163  1  0
 80164  1  0
 81 82  1  0
 81165  1  0
 81166  1  0
 82 83  1  0
 82167  1  0
 82168  1  0
 83 84  1  0
 83169  1  0
 83170  1  0
 84171  1  0
 84172  1  0
 84173  1  0
M  CHG  4  25   1  26   1 174  -1 175  -1
M  END
>  <MOL_ID>
molbank-2022-M1396-s002-mod

>  <DOI>
10.3390/M1396

$$$$

File : molbank-2022-M1395-s002.mol

 14 14  0  0  0  0  0  0  0  0999 V2000
   28.8052   -9.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0636   -9.6481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3220   -9.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5804   -9.6481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5804  -10.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3220  -10.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0636  -10.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8388   -9.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8052   -8.3637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.5468   -9.6481    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.2883   -9.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2883   -8.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5468  -10.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2883  -10.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  4  8  1  0
  1  9  2  0
  1 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
M  END
>  <MOL_ID>
molbank-2022-M1395-s002

>  <DOI>
10.3390/M1395

$$$$

File : molbank-2022-M1395-s002-mod.mol

 14 14  0  0  0  0  0  0  0  0999 V2000
   -2.5799    3.8588   -0.4434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3512    3.1170   -0.7984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4676    3.6368   -1.7452 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6770    2.9392   -2.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9498    1.7273   -1.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0781    1.2065   -0.5235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0726    1.8910   -0.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6323    3.4990   -3.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5970    5.0725   -0.5075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6810    3.1893   -0.0488 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9386    3.9095    0.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6755    4.0573   -1.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6204    1.7413    0.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4611    1.4530    1.6595 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  4  8  1  0
  1  9  2  0
  1 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
M  END
>  <MOL_ID>
molbank-2022-M1395-s002-mod

>  <DOI>
10.3390/M1395

$$$$

File : molbank-2022-M1394-s002.mol

 25 26  0  0  0  0  0  0  0  0999 V2000
   26.4558   -8.0508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9108   -8.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4774   -9.5808    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   27.3725   -9.2759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3592   -8.3303    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.1163   -7.7637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9856   -8.1361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7427   -7.5695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.6306   -6.6305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3877   -6.0639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7613   -6.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6120   -7.9419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7241   -8.8809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3691   -7.3753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1454   -9.8208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.9652   -8.8370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5040   -9.6626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5584   -9.6759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0972  -10.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5816  -11.3137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5271  -11.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9883  -10.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1204  -12.1393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1748  -12.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1508   -7.1556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  8 12  1  0
 12 13  1  0
 12 14  1  0
  4 15  2  0
  2 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 20 23  1  0
 23 24  1  0
  1 25  2  0
M  END
>  <MOL_ID>
molbank-2022-M1394-s002

>  <DOI>
10.3390/M1394

$$$$

File : molbank-2022-M1394-s002-mod.mol

 25 26  0  0  0  0  0  0  0  0999 V2000
    0.0884   -0.3041   -0.7811 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4329    0.1660   -1.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2153    1.8993   -1.4477 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5251    1.8860   -1.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8507    0.6271   -0.7985 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2366    0.2834   -0.4706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4612    0.4498    1.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8067   -0.0248    1.3833 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9627   -0.1390    2.8395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9610    1.2579    3.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2861   -0.8379    3.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8387    0.8495    0.8102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2965    2.2762    0.7030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2206    0.3430   -0.5821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2800    2.8383   -1.1651 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5788   -0.5577   -1.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8008    0.0524   -1.7430 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0557   -0.4645   -1.3977 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1980    0.1111   -1.9065 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1075    1.2035   -2.7616 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8644    1.7210   -3.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7153    1.1496   -2.6089 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2373    1.7673   -3.2605 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0728    2.8868   -4.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1459   -1.4645   -0.4989 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  8 12  1  0
 12 13  1  0
 12 14  1  0
  4 15  2  0
  2 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 20 23  1  0
 23 24  1  0
  1 25  2  0
M  END
>  <MOL_ID>
molbank-2022-M1394-s002-mod

>  <DOI>
10.3390/M1394

$$$$

File : molbank-2022-M1393-s004.mol

 70 74  0  0  0  0  0  0  0  0999 V2000
   -1.4552   -0.0508   -0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9765   -0.2122   -0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6517   -1.5357   -0.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7413    0.8809    0.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1940    1.0068    0.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8932    2.0995   -0.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7833    1.1694    0.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6252    1.2733    0.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4552    0.1669   -0.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7791   -1.0476   -0.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6229   -1.1476   -0.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2857   -2.6725    0.4465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7651   -3.9453    0.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7081   -4.1385   -0.9289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1586   -2.9670   -1.5642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6046   -1.7058   -1.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9444    0.2710   -0.2813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1550   -5.5011   -1.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3063    1.8444   -0.6210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8022    2.7510   -1.5364 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4632    4.1001   -1.4117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0929    4.3173   -1.2533 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2939    3.4269   -0.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6310    5.3200   -1.4721 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1892    3.7505   -0.1017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9373    0.8830   -0.1918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3926    5.5500   -1.6676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8955    6.2521   -2.9241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8874    2.3587   -2.4486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9023    0.8967   -2.8785 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6094    1.5116   -0.3592 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9949    1.6054   -0.5552 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7644    0.4565   -0.6800 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1521   -0.7841   -0.5796 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7692   -0.8711   -0.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8345   -6.6656   -0.6327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1788   -7.9472   -1.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8781   -8.1056   -2.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2363   -6.9826   -3.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8751   -5.7055   -2.5567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2530    1.8256    0.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7390    0.0765    0.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3133    2.1044    0.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0400    2.2675    0.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3149   -1.9697   -0.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0305   -2.1302   -0.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5604   -2.5948    1.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3425   -4.7847    0.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9403   -3.0004   -2.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9442   -0.8598   -1.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3570    5.2610   -1.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3475    6.2358   -0.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2931    5.5467   -3.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0813    6.8109   -3.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6656    6.9903   -2.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7354    2.9524   -3.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8548    2.6456   -2.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8930    0.5113   -3.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4772    0.7824   -3.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3845    0.2733   -2.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0649    2.4485   -0.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4655    2.5829   -0.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8343    0.5272   -0.8541 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7423   -1.6925   -0.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3574   -1.8726   -0.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2959   -6.6117    0.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8908   -8.8200   -0.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1404   -9.0979   -2.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7865   -7.0917   -3.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1595   -4.8728   -3.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  4 41  1  0  0  0  0
  5  6  2  0  0  0  0
  5 42  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 43  1  0  0  0  0
  8  9  2  0  0  0  0
  8 44  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  2  0  0  0  0
 10 45  1  0  0  0  0
 11  1  1  0  0  0  0
 11 46  1  0  0  0  0
 12 13  1  0  0  0  0
 12 47  1  0  0  0  0
 13 14  2  0  0  0  0
 13 48  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  2  0  0  0  0
 15 49  1  0  0  0  0
 16  3  1  0  0  0  0
 16 50  1  0  0  0  0
 17 31  2  0  0  0  0
 18 36  2  0  0  0  0
 19 20  1  0  0  0  0
 19 26  2  0  0  0  0
 20 21  1  0  0  0  0
 20 29  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  2  0  0  0  0
 22 23  1  0  0  0  0
 22 27  1  0  0  0  0
 23  6  1  0  0  0  0
 23 25  2  0  0  0  0
 27 28  1  0  0  0  0
 27 51  1  0  0  0  0
 27 52  1  0  0  0  0
 28 53  1  0  0  0  0
 28 54  1  0  0  0  0
 28 55  1  0  0  0  0
 29 30  1  0  0  0  0
 29 56  1  0  0  0  0
 29 57  1  0  0  0  0
 30 58  1  0  0  0  0
 30 59  1  0  0  0  0
 30 60  1  0  0  0  0
 31 32  1  0  0  0  0
 31 61  1  0  0  0  0
 32 33  2  0  0  0  0
 32 62  1  0  0  0  0
 33 34  1  0  0  0  0
 33 63  1  0  0  0  0
 34 35  2  0  0  0  0
 34 64  1  0  0  0  0
 35 17  1  0  0  0  0
 35 65  1  0  0  0  0
 36 37  1  0  0  0  0
 36 66  1  0  0  0  0
 37 38  2  0  0  0  0
 37 67  1  0  0  0  0
 38 39  1  0  0  0  0
 38 68  1  0  0  0  0
 39 40  2  0  0  0  0
 39 69  1  0  0  0  0
 40 18  1  0  0  0  0
 40 70  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2022-M1393-s004

>  <DOI>
10.3390/M1393

$$$$

File : molbank-2022-M1393-s004-mod.mol

 70 74  0  0  0  0  0  0  0  0999 V2000
   -0.0898    8.1326    0.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3544    9.5813   -0.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0782   10.3264   -1.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8632   10.2433    1.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1239    9.5401    2.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5370   10.2218    3.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1492    7.2337    0.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9012    5.8867    0.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4071    5.4116    0.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4657    6.3071   -0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2211    7.6544   -0.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9130   11.3142   -1.2925 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1684   12.0061   -2.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4406   11.7259   -3.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5481   10.7406   -3.5894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8028   10.0429   -2.4371 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6732    3.9550    0.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7183   12.4751   -4.8542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9574    9.5010    4.6051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3444   10.2246    5.6757 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3509   11.5648    5.6498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9810   12.2845    4.5811 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5653   11.6926    3.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8577   12.4010    7.0552 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2268   12.3569    2.4806 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9554    8.2844    4.6409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0236   13.7471    4.6533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6788   14.2722    5.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7677    9.5299    6.8941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5553    9.3035    7.7994 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9787    3.4765    0.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2202    2.1193    0.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1702    1.2339    0.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1277    1.7023    0.4393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3811    3.0577    0.3848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0066   12.1981   -6.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2565   12.8989   -7.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2369   13.8749   -7.1861 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9590   14.1545   -6.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7016   13.4637   -4.8732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0571   11.3047    1.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0067    8.4667    2.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1615    7.6009    0.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7186    5.1927    0.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4778    5.9380   -0.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0400    8.3466   -0.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4765   11.5310   -0.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9330   12.7687   -2.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1097   10.5247   -4.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5648    9.2777   -2.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2225   14.1542    3.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8146   14.0542    5.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4799   13.8651    6.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1122   13.9651    4.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7105   15.3604    5.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5057   10.1357    7.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2084    8.5687    6.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1146   10.2648    8.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8702    8.7867    8.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8172    8.6978    7.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7992    4.1668   -0.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2309    1.7476    0.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3641    0.1725    0.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9439    1.0061    0.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3943    3.4224    0.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7726   11.4369   -6.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3043   12.6853   -8.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4390   14.4211   -8.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7231   14.9175   -6.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2628   13.6859   -3.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  4 41  1  0  0  0  0
  5  6  2  0  0  0  0
  5 42  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 43  1  0  0  0  0
  8  9  2  0  0  0  0
  8 44  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  2  0  0  0  0
 10 45  1  0  0  0  0
 11  1  1  0  0  0  0
 11 46  1  0  0  0  0
 12 13  1  0  0  0  0
 12 47  1  0  0  0  0
 13 14  2  0  0  0  0
 13 48  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  2  0  0  0  0
 15 49  1  0  0  0  0
 16  3  1  0  0  0  0
 16 50  1  0  0  0  0
 17 31  2  0  0  0  0
 18 36  2  0  0  0  0
 19 20  1  0  0  0  0
 19 26  2  0  0  0  0
 20 21  1  0  0  0  0
 20 29  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  2  0  0  0  0
 22 23  1  0  0  0  0
 22 27  1  0  0  0  0
 23  6  1  0  0  0  0
 23 25  2  0  0  0  0
 27 28  1  0  0  0  0
 27 51  1  0  0  0  0
 27 52  1  0  0  0  0
 28 53  1  0  0  0  0
 28 54  1  0  0  0  0
 28 55  1  0  0  0  0
 29 30  1  0  0  0  0
 29 56  1  0  0  0  0
 29 57  1  0  0  0  0
 30 58  1  0  0  0  0
 30 59  1  0  0  0  0
 30 60  1  0  0  0  0
 31 32  1  0  0  0  0
 31 61  1  0  0  0  0
 32 33  2  0  0  0  0
 32 62  1  0  0  0  0
 33 34  1  0  0  0  0
 33 63  1  0  0  0  0
 34 35  2  0  0  0  0
 34 64  1  0  0  0  0
 35 17  1  0  0  0  0
 35 65  1  0  0  0  0
 36 37  1  0  0  0  0
 36 66  1  0  0  0  0
 37 38  2  0  0  0  0
 37 67  1  0  0  0  0
 38 39  1  0  0  0  0
 38 68  1  0  0  0  0
 39 40  2  0  0  0  0
 39 69  1  0  0  0  0
 40 18  1  0  0  0  0
 40 70  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2022-M1393-s004-mod

>  <DOI>
10.3390/M1393

$$$$

File : molbank-2022-M1393-s003.mol

 66 68  0  0  0  0  0  0  0  0999 V2000
   -1.4214   -0.0549   -0.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9365   -0.2277   -0.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6012   -1.5546   -0.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7157    0.8561    0.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1674    0.9633    0.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8874    2.0688   -0.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7637    1.1657    0.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6433    1.2727    0.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4907    0.1765   -0.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8314   -1.0355   -0.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5770   -1.1451   -0.3949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2821   -2.6673    0.3933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8256   -3.9309    0.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7532   -4.1399   -0.9175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1147   -3.0029   -1.6537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5297   -1.7446   -1.4214 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8756    0.2727    0.0015 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3087   -5.3980   -1.1311 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3011    1.8091   -0.6195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7968    2.7347   -1.5236 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4588    4.0802   -1.3985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0943    4.2972   -1.2328 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3056    3.4105   -0.4961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6247    5.3042   -1.4626 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2207    3.7464   -0.0198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9269    0.8511   -0.1914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3879    5.5251   -1.6437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8778    6.2220   -2.9081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8854    2.3457   -2.4434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9030    0.8890   -2.8783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4404   -6.5759   -1.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5717    1.5224   -0.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5041   -5.5612   -1.9530 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7222   -0.9126   -0.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2369    1.7964    0.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7042    0.0234    0.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3028    2.0953    0.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0416    2.2600    0.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3850   -1.9487   -0.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9725   -2.1295   -0.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5840   -2.5723    1.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5293   -4.7547    0.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8510   -3.0674   -2.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8294   -0.9109   -2.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3503    5.2334   -1.8587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3497    6.2156   -0.7934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2759    5.5150   -3.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0586    6.7733   -3.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6464    6.9665   -2.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7406    2.9489   -3.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8474    2.6254   -2.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8926    0.5015   -3.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4775    0.7814   -3.8034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3859    0.2613   -2.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4632   -6.4055   -0.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2530   -6.9495   -2.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9372   -7.3716   -0.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9846    2.4300   -0.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9207    1.5058   -1.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4495    1.6241    0.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2095   -4.7314   -1.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0419   -6.4637   -1.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2411   -5.6750   -3.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2908   -1.8003    0.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6772   -0.7429    0.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9357   -1.1280   -1.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  4 35  1  0  0  0  0
  5  6  2  0  0  0  0
  5 36  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 37  1  0  0  0  0
  8  9  2  0  0  0  0
  8 38  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  2  0  0  0  0
 10 39  1  0  0  0  0
 11  1  1  0  0  0  0
 11 40  1  0  0  0  0
 12 13  1  0  0  0  0
 12 41  1  0  0  0  0
 13 14  2  0  0  0  0
 13 42  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  2  0  0  0  0
 15 43  1  0  0  0  0
 16  3  1  0  0  0  0
 16 44  1  0  0  0  0
 17 32  1  0  0  0  0
 17 34  1  0  0  0  0
 18 31  1  0  0  0  0
 18 33  1  0  0  0  0
 19 20  1  0  0  0  0
 19 26  2  0  0  0  0
 20 21  1  0  0  0  0
 20 29  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  2  0  0  0  0
 22 23  1  0  0  0  0
 22 27  1  0  0  0  0
 23  6  1  0  0  0  0
 23 25  2  0  0  0  0
 27 28  1  0  0  0  0
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
 28 47  1  0  0  0  0
 28 48  1  0  0  0  0
 28 49  1  0  0  0  0
 29 30  1  0  0  0  0
 29 50  1  0  0  0  0
 29 51  1  0  0  0  0
 30 52  1  0  0  0  0
 30 53  1  0  0  0  0
 30 54  1  0  0  0  0
 31 55  1  0  0  0  0
 31 56  1  0  0  0  0
 31 57  1  0  0  0  0
 32 58  1  0  0  0  0
 32 59  1  0  0  0  0
 32 60  1  0  0  0  0
 33 61  1  0  0  0  0
 33 62  1  0  0  0  0
 33 63  1  0  0  0  0
 34 64  1  0  0  0  0
 34 65  1  0  0  0  0
 34 66  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2022-M1393-s003

>  <DOI>
10.3390/M1393

$$$$

File : molbank-2022-M1393-s003-mod.mol

 66 68  0  0  0  0  0  0  0  0999 V2000
    1.4233    2.1658   -0.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5813    1.2613   -0.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3506    1.1878    1.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9480    0.4775   -1.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0394   -0.3750   -1.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3462   -1.2390   -2.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1368    1.6420   -0.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9342    2.4842   -0.5096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7487    3.8622   -0.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5297    4.3872   -0.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6062    3.5516   -0.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6859    1.6073    1.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3960    1.5380    2.3133 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7930    1.0512    3.4707 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4646    0.6332    3.4452 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7467    0.7036    2.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8419    4.7161   -0.5222 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5190    0.9826    4.6546 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5719   -2.0517   -2.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8046   -2.8638   -3.2277 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9497   -2.9379   -4.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8155   -2.2266   -4.3275 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4541   -1.3785   -3.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3255   -3.9958   -5.5501 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4191   -0.7420   -3.4152 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3556   -1.9933   -1.2465 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9459   -2.3786   -5.4967 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9342   -3.4967   -5.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0192   -3.6828   -3.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7330   -5.0333   -2.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9162    1.4221    4.6836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6483    6.1659   -0.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8867    0.4709    5.8730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1873    4.1658   -0.7046 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3839    0.5314   -2.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6514   -0.3708   -0.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0082    0.5735   -0.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9264    2.0810   -0.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6700    5.4564   -0.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5972    3.9595   -0.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1539    1.9856    0.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4261    1.8615    2.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0004    0.2567    4.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7156    0.3829    2.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4157   -1.4438   -5.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5499   -2.6297   -6.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3301   -3.2456   -4.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2872   -3.6098   -6.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4644   -4.4315   -5.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3356   -3.8419   -4.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8103   -3.1711   -2.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6366   -5.6427   -2.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4166   -4.8742   -1.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9418   -5.5450   -3.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9584    2.4825    4.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4614    0.8506    5.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3684    1.2603    3.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4788    6.5666   -1.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5369    6.6275   -0.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7851    6.3824    0.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0341   -0.6074    5.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3360    0.9484    6.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8194    0.6908    5.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4322    3.5180    0.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9091    4.9809   -0.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2218    3.5892   -1.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  4 35  1  0  0  0  0
  5  6  2  0  0  0  0
  5 36  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 37  1  0  0  0  0
  8  9  2  0  0  0  0
  8 38  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  2  0  0  0  0
 10 39  1  0  0  0  0
 11  1  1  0  0  0  0
 11 40  1  0  0  0  0
 12 13  1  0  0  0  0
 12 41  1  0  0  0  0
 13 14  2  0  0  0  0
 13 42  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  2  0  0  0  0
 15 43  1  0  0  0  0
 16  3  1  0  0  0  0
 16 44  1  0  0  0  0
 17 32  1  0  0  0  0
 17 34  1  0  0  0  0
 18 31  1  0  0  0  0
 18 33  1  0  0  0  0
 19 20  1  0  0  0  0
 19 26  2  0  0  0  0
 20 21  1  0  0  0  0
 20 29  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  2  0  0  0  0
 22 23  1  0  0  0  0
 22 27  1  0  0  0  0
 23  6  1  0  0  0  0
 23 25  2  0  0  0  0
 27 28  1  0  0  0  0
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
 28 47  1  0  0  0  0
 28 48  1  0  0  0  0
 28 49  1  0  0  0  0
 29 30  1  0  0  0  0
 29 50  1  0  0  0  0
 29 51  1  0  0  0  0
 30 52  1  0  0  0  0
 30 53  1  0  0  0  0
 30 54  1  0  0  0  0
 31 55  1  0  0  0  0
 31 56  1  0  0  0  0
 31 57  1  0  0  0  0
 32 58  1  0  0  0  0
 32 59  1  0  0  0  0
 32 60  1  0  0  0  0
 33 61  1  0  0  0  0
 33 62  1  0  0  0  0
 33 63  1  0  0  0  0
 34 64  1  0  0  0  0
 34 65  1  0  0  0  0
 34 66  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2022-M1393-s003-mod

>  <DOI>
10.3390/M1393

$$$$

File : molbank-2022-M1393-s002.mol

 58 60  0  0  0  0  0  0  0  0999 V2000
   -1.4213   -0.0831   -0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9413   -0.2406   -0.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6249   -1.5544   -0.3555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7099    0.8537    0.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1626    0.9667    0.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8771    2.0672   -0.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7503    1.1421    0.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6529    1.2294    0.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4415    0.0966   -0.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8101   -1.1215   -0.2949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5919   -1.1979   -0.3233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2910   -2.6912    0.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8413   -3.9405    0.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8104   -4.0692   -0.9042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2047   -2.9376   -1.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5846   -1.7038   -1.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7903    0.3104   -0.0621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2662   -5.3427   -1.0990 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2894    1.8059   -0.6199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7948    2.7305   -1.5071 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4566    4.0775   -1.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0862    4.2955   -1.2182 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2972    3.4102   -0.4850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6235    5.3063   -1.4295 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2139    3.7477   -0.0063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9079    0.8321   -0.2134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3804    5.5182   -1.6477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8942    6.2212   -2.9000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8718    2.3543   -2.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9094    0.8939   -2.8711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4130   -5.4969   -1.9252 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6221   -0.8384   -0.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2268    1.7943    0.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7044    0.0265    0.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2791    2.0808    0.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1279    2.1987    0.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3673   -2.0399   -0.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0079   -2.1765   -0.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5625   -2.6262    1.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5105   -4.8202    0.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9747   -2.9777   -2.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8810   -0.8514   -1.9774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3527    5.2115   -1.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3118    6.2076   -0.7998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3075    5.5175   -3.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0826    6.7725   -3.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6559    6.9657   -2.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6896    2.9431   -3.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8419    2.6624   -2.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9061    0.4884   -3.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4771    0.7912   -3.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4118    0.2799   -2.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6143   -6.5686   -2.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2444   -5.1093   -2.9349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2867   -5.0281   -1.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6629   -0.5009   -0.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4446   -1.3677   -1.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4887   -1.5053    0.6806 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  4 33  1  0  0  0  0
  5  6  2  0  0  0  0
  5 34  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 35  1  0  0  0  0
  8  9  2  0  0  0  0
  8 36  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  2  0  0  0  0
 10 37  1  0  0  0  0
 11  1  1  0  0  0  0
 11 38  1  0  0  0  0
 12 13  1  0  0  0  0
 12 39  1  0  0  0  0
 13 14  2  0  0  0  0
 13 40  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  2  0  0  0  0
 15 41  1  0  0  0  0
 16  3  1  0  0  0  0
 16 42  1  0  0  0  0
 17 32  1  0  0  0  0
 18 31  1  0  0  0  0
 19 20  1  0  0  0  0
 19 26  2  0  0  0  0
 20 21  1  0  0  0  0
 20 29  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  2  0  0  0  0
 22 23  1  0  0  0  0
 22 27  1  0  0  0  0
 23  6  1  0  0  0  0
 23 25  2  0  0  0  0
 27 28  1  0  0  0  0
 27 43  1  0  0  0  0
 27 44  1  0  0  0  0
 28 45  1  0  0  0  0
 28 46  1  0  0  0  0
 28 47  1  0  0  0  0
 29 30  1  0  0  0  0
 29 48  1  0  0  0  0
 29 49  1  0  0  0  0
 30 50  1  0  0  0  0
 30 51  1  0  0  0  0
 30 52  1  0  0  0  0
 31 53  1  0  0  0  0
 31 54  1  0  0  0  0
 31 55  1  0  0  0  0
 32 56  1  0  0  0  0
 32 57  1  0  0  0  0
 32 58  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2022-M1393-s002

>  <DOI>
10.3390/M1393

$$$$

File : molbank-2022-M1393-s002-mod.mol

 58 60  0  0  0  0  0  0  0  0999 V2000
    0.9442    3.5690   -0.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3070    4.1194   -0.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7563    4.7348    1.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1675    4.0582   -1.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4524    4.5772   -1.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3530    4.4230   -2.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7549    2.1956   -0.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5200    1.6860   -0.5134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6186    2.5345   -0.4303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4356    3.8991   -0.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1646    4.4180   -0.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0599    6.1001    1.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4791    6.6704    2.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6008    5.8923    3.5162 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2998    4.5353    3.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8751    3.9570    2.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8735    2.0283   -0.5343 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0141    6.4591    4.6780 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6698    5.0788   -2.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4890    4.8857   -3.2029 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1256    4.1190   -4.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9429    3.4925   -4.3171 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0276    3.5930   -3.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2294    3.9297   -5.5358 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9589    3.0158   -3.4100 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0112    5.7770   -1.2120 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6399    2.6757   -5.4949 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1033    1.2381   -5.2515 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8053    5.5287   -3.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8324    4.5991   -2.5644 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1172    5.6025    5.8171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9569    2.9554   -0.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8383    3.6072   -2.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7551    5.0997   -0.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6076    1.5365   -0.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6671    0.6262   -0.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2920    4.5536   -0.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0234    5.4787    0.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9650    6.7054    0.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7137    7.7240    2.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3954    3.9350    4.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6373    2.9039    2.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5653    2.6853   -5.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1590    3.0828   -6.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1779    1.2285   -5.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5841    0.8310   -4.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8778    0.6304   -6.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1007    5.7341   -4.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7576    6.4638   -2.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8118    5.0775   -2.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5370    4.3937   -1.5355 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8802    3.6640   -3.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4569    6.1803    6.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1416    5.1677    6.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8318    4.8061    5.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9019    2.4212   -0.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9227    3.4572    0.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8724    3.6949   -1.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  4 33  1  0  0  0  0
  5  6  2  0  0  0  0
  5 34  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 35  1  0  0  0  0
  8  9  2  0  0  0  0
  8 36  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  2  0  0  0  0
 10 37  1  0  0  0  0
 11  1  1  0  0  0  0
 11 38  1  0  0  0  0
 12 13  1  0  0  0  0
 12 39  1  0  0  0  0
 13 14  2  0  0  0  0
 13 40  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  2  0  0  0  0
 15 41  1  0  0  0  0
 16  3  1  0  0  0  0
 16 42  1  0  0  0  0
 17 32  1  0  0  0  0
 18 31  1  0  0  0  0
 19 20  1  0  0  0  0
 19 26  2  0  0  0  0
 20 21  1  0  0  0  0
 20 29  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  2  0  0  0  0
 22 23  1  0  0  0  0
 22 27  1  0  0  0  0
 23  6  1  0  0  0  0
 23 25  2  0  0  0  0
 27 28  1  0  0  0  0
 27 43  1  0  0  0  0
 27 44  1  0  0  0  0
 28 45  1  0  0  0  0
 28 46  1  0  0  0  0
 28 47  1  0  0  0  0
 29 30  1  0  0  0  0
 29 48  1  0  0  0  0
 29 49  1  0  0  0  0
 30 50  1  0  0  0  0
 30 51  1  0  0  0  0
 30 52  1  0  0  0  0
 31 53  1  0  0  0  0
 31 54  1  0  0  0  0
 31 55  1  0  0  0  0
 32 56  1  0  0  0  0
 32 57  1  0  0  0  0
 32 58  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2022-M1393-s002-mod

>  <DOI>
10.3390/M1393

$$$$

File : molbank-2022-M1392-s002.mol

 25 27  0  0  0  0  0  0  0  0999 V2000
   22.0416   -8.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0416   -8.9121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6319   -9.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2221   -8.9121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2221   -8.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6319   -7.8897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8704   -8.0199    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   24.2711   -8.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8704   -9.1228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.0810   -9.7710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9527   -8.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2935   -7.9810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9751   -7.9810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3159   -8.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9975   -8.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3383   -7.9810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9975   -7.3907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3159   -7.3907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0199   -7.9810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.3607   -8.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0423   -8.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3832   -7.9810    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   29.0423   -7.3907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3607   -7.3907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1501   -9.6213    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  5  1  0
  8  7  1  0
  9  8  2  0
  4  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 19  1  0
M  CHG  2   9   1  25  -1
M  END
>  <MOL_ID>
molbank-2022-M1392-s002

>  <DOI>
10.3390/M1392

$$$$

File : molbank-2022-M1392-s002-mod.mol

 25 27  0  0  0  0  0  0  0  0999 V2000
  -11.4944   -3.4065    3.9386 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5961   -2.0316    4.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5525   -1.2154    3.7822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3427   -1.7537    3.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2488   -3.1426    3.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3276   -3.9611    3.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6489   -3.5251    2.5035 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2279   -1.8178    2.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2246   -1.1112    2.9336 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1307    0.3478    3.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9368   -1.2726    2.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9650   -2.1010    1.6466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6688   -1.5536    1.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6583   -2.4120    0.7698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4467   -1.8958    0.3688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2261   -0.5224    0.4079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2266    0.3343    0.8567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4431   -0.1733    1.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4000    1.1250    0.8459 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9009    1.3906    0.6864 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2273    1.8371   -1.0464 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4168    0.4781   -1.9435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0174    0.3381   -1.4220 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2273    6.8371    9.0952 I   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  5  1  0
  8  7  1  0
  9  8  2  0
  4  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 19  1  0
M  CHG  2   9   1  25  -1
M  END
>  <MOL_ID>
molbank-2022-M1392-s002-mod

>  <DOI>
10.3390/M1392

$$$$

File : molbank-2022-M1391-s002.mol

 24 26  0  0  1  0  0  0  0  0999 V2000
   -0.0133   -1.7174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6968   -2.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4156   -1.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7233    0.3374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4421    0.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.4876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0521    2.8410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7887    2.0592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4509    1.5671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1235    2.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8770    2.8322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4333   -0.0828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4244   -0.9077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -0.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0044   -0.8924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -0.4723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7321   -2.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4421   -1.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1522   -2.8322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3273   -2.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4333   -0.8771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -0.4570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0104    1.8542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0133   -2.5424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  4  5  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  7 11  1  0
  5  9  1  0
 10 11  1  0
  6 12  1  6
  6  4  1  1
  6 13  1  0
 13 14  1  6
  3 13  1  0
 15 16  2  0
 17 18  1  0
 17 19  1  6
 17 20  1  1
  6 15  1  0
 17  1  1  0
  1 15  1  0
 18 21  1  0
 21 22  2  0
 21 16  1  0
  8 23  2  0
  1 24  1  1
M  END
>  <MOL_ID>
molbank-2022-M1391-s002

>  <DOI>
10.3390/M1391

$$$$

File : molbank-2022-M1391-s002-mod.mol

 24 26  0  0  1  0  0  0  0  0999 V2000
    5.5421    3.2880   -1.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9822    3.1882   -2.6825 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9764    2.3462   -3.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9939    1.4048   -1.4557 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4832    1.4304   -0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4534    0.9460   -1.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7471    3.3283    0.0256 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5981    3.2776    0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0457    1.8823    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0126    1.0758    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2387    1.9586    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5571   -0.4547   -0.8649 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9669    0.9196   -2.9135 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3869    0.3507   -2.9406 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3001    1.9154   -0.6673 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7809    1.4956    0.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5680    4.0945   -0.4415 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4335    3.8808    1.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9712    3.6727   -0.8822 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3748    5.5798   -0.7536 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5921    2.3961    1.3289 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3493    1.9751    2.1783 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3326    4.2458    0.0117 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6008    3.8367   -1.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  4  5  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  7 11  1  0
  5  9  1  0
 10 11  1  0
  6 12  1  0
  6  4  1  0
  6 13  1  0
 13 14  1  0
  3 13  1  0
 15 16  2  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
  6 15  1  0
 17  1  1  0
  1 15  1  0
 18 21  1  0
 21 22  2  0
 21 16  1  0
  8 23  2  0
  1 24  1  0
M  END
>  <MOL_ID>
molbank-2022-M1391-s002-mod

>  <DOI>
10.3390/M1391

$$$$

File : molbank-2022-M1389-s003.mol

 16 16  0  0  0  0  0  0  0  0999 V2000
   -1.0717   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.4430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.2070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0742    1.4402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    1.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4982    1.4402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.2055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4982    0.2055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3597    1.4430    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0
 10 11  2  0
  9 11  1  0
  1  9  1  0
 13 14  1  0
  8 13  2  0
 15 16  1  0
  8 15  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  5  8  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4   9  10  11  12
M  SBL   1  1   4
M  SMT   1 ^NHAc
M  SBV   1   4    0.7145   -0.4125
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  13  14
M  SBL   2  1   6
M  SMT   2 NOH
M  SBV   2   6   -0.7145    0.4125
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  2  15  16
M  SBL   3  1   8
M  SMT   3 CH2Cl
M  SBV   3   8    0.0000   -0.8250
M  END
>  <MOL_ID>
molbank-2022-M1389-s003

>  <DOI>
10.3390/M1389

$$$$

File : molbank-2022-M1389-s003-mod.mol

 16 16  0  0  0  0  0  0  0  0999 V2000
    2.3361   -1.3163    0.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4881   -0.5454    0.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4074    0.8335    0.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1762    1.4579    0.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0104    0.6876    0.4488 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0985   -0.7052    0.4357 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0992    2.8140    0.3556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3042    1.3456    0.5667 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4270   -2.7145    0.3055 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5270   -2.8987   -0.8252 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4432   -3.4485   -0.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4814   -4.9523   -0.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3825    2.6372    0.5786 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6256    3.2689    0.8249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5563    0.5138    0.6734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9651    1.5883    1.0072 Cl  0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0
 10 11  2  0
  9 11  1  0
  1  9  1  0
 13 14  1  0
  8 13  2  0
 15 16  1  0
  8 15  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  5  8  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4   9  10  11  12
M  SBL   1  1   4
M  SMT   1 ^NHAc
M  SBV   1   4    0.7145   -0.4125
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  13  14
M  SBL   2  1   6
M  SMT   2 NOH
M  SBV   2   6   -0.7145    0.4125
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  2  15  16
M  SBL   3  1   8
M  SMT   3 CH2Cl
M  SBV   3   8    0.0000   -0.8250
M  END
>  <MOL_ID>
molbank-2022-M1389-s003-mod

>  <DOI>
10.3390/M1389

$$$$

File : molbank-2022-M1389-s002.mol

 15 16  0  0  0  0  0  0  0  0999 V2000
   -0.6360   -0.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6360   -1.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0785   -1.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7929   -1.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7929   -0.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0785    0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5776   -1.2865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.6190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5776    0.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8325    0.8330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2824    1.4440    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3505    0.2060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6385    1.4392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3505    1.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625    1.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0
  9 10  1  0
 14 15  1  0
 13 14  2  0
 12 14  1  0
  1 12  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  10  11
M  SBL   1  1   2
M  SMT   1 CH2Cl
M  SBV   1   2   -0.2549   -0.7846
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  4  12  13  14  15
M  SBL   2  1   6
M  SMT   2 ^NHAc
M  SBV   2   6    0.7145   -0.4125
M  END
>  <MOL_ID>
molbank-2022-M1389-s002

>  <DOI>
10.3390/M1389

$$$$

File : molbank-2022-M1389-s002-mod.mol

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.3867    1.2613   -0.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4487   -0.1264   -0.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6635   -0.7665   -0.3212 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8407   -0.0285   -0.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7838    1.3708   -0.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5475    2.0121   -0.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1442   -0.3661   -0.4098 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9352    0.8042   -0.3595 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1703    1.8457   -0.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6238    3.2803   -0.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8856    3.7254    1.5690 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1435    1.8984    0.0013 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9674    3.4291    1.3800 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0238    3.0222    0.7357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2845    3.7698    0.7612 C   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0
  9 10  1  0
 14 15  1  0
 13 14  2  0
 12 14  1  0
  1 12  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  10  11
M  SBL   1  1   2
M  SMT   1 CH2Cl
M  SBV   1   2   -0.2549   -0.7846
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  4  12  13  14  15
M  SBL   2  1   6
M  SMT   2 ^NHAc
M  SBV   2   6    0.7145   -0.4125
M  END
>  <MOL_ID>
molbank-2022-M1389-s002-mod

>  <DOI>
10.3390/M1389

$$$$

File : molbank-2022-M1388-s002.mol

 36 37  0  0  0  0  0  0  0  0999 V2000
   20.4718   -9.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0380   -9.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8210   -9.5772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0380   -9.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4718   -9.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6887   -9.5772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2460   -9.5786    0.0000 Ir  0  0  0  0  0  0  0  0  0  0  0  0
   21.2460  -10.2660    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.6991  -10.3222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2454   -8.8949    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.6393   -8.8478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7898  -10.0076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6653   -9.1378    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   21.2199  -10.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2199  -10.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2199  -10.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2199  -10.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2199  -10.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2199  -10.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2199  -10.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2199  -10.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2199   -8.5386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2199   -8.5386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2199   -8.5386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2199   -8.5386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2199   -8.5386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2199   -8.5386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2199   -8.5386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2199   -8.5386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8034   -9.5786    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   21.8034   -9.5786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8034   -9.5786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8034   -9.5786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8034   -9.5786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8034   -9.5786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8034   -9.5786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
  5  9  1  0
 10  7  1  0
 11 10  1  0
  1 11  1  0
  7 12  1  1
  7 13  1  6
  7 30  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
 14 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 22 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 35 36  2  0
 34 35  1  0
 33 34  2  0
 32 33  1  0
 31 32  2  0
 31 36  1  0
 30 31  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  8  14  15  16  17  18  19  20  21
M  SMT   1 ^tBu2
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  8  22  23  24  25  26  27  28  29
M  SMT   2 ^tBu2
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  7  30  31  32  33  34  35  36
M  SBL   3  1  16
M  SMT   3 ^PH2Ph
M  END
>  <MOL_ID>
molbank-2022-M1388-s002

>  <DOI>
10.3390/M1388

$$$$

File : molbank-2022-M1388-s002-mod.mol

 36 37  0  0  0  0  0  0  0  0999 V2000
   -0.0173    1.4267    0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2061   -0.6628   -0.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4215   -0.0250   -0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4659    1.4052   -0.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2289    1.9533    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2476    4.0860    0.0169 Ir  0  0  0  0  0  0  0  0  0  0  0  0
    3.6694    3.6680   -0.0132 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.6383    2.0617   -0.0251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1812    3.7099    0.0364 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1782    2.1034    0.0194 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2297    4.0915   -1.7341 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2715    4.0634    2.3773 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.8447   14.5980    8.6361 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5609   14.1046    7.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5847   14.0912    9.8756 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8240   16.1279    8.6445 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4094   14.0684    8.6469 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4301   12.5386    8.6385 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6932   14.5619    9.9058 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6694   14.5753    7.4074 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7601   23.1873   16.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4762   22.6939   14.9058 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5001   22.6804   17.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7394   24.7171   16.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3247   22.6577   16.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3455   21.1279   16.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6086   23.1511   17.4342 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5847   23.1645   14.9359 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2688    6.5288    0.0309 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0032    6.9241   -1.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3278    7.0790   -0.8222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2853    7.3852   -1.7673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9267    7.5386   -3.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6074    7.3856   -3.4826 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3587    7.0798   -2.5461 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
  5  9  1  0
 10  7  1  0
 11 10  1  0
  1 11  1  0
  7 12  1  0
  7 13  1  0
  7 30  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
 14 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 22 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 35 36  2  0
 34 35  1  0
 33 34  2  0
 32 33  1  0
 31 32  2  0
 31 36  1  0
 30 31  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  8  14  15  16  17  18  19  20  21
M  SMT   1 ^tBu2
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  8  22  23  24  25  26  27  28  29
M  SMT   2 ^tBu2
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  7  30  31  32  33  34  35  36
M  SBL   3  1  16
M  SMT   3 ^PH2Ph
M  END
>  <MOL_ID>
molbank-2022-M1388-s002-mod

>  <DOI>
10.3390/M1388

$$$$

File : molbank-2022-M1387-s002.mol

 14 15  0  0  0  0  0  0  0  0999 V2000
   -0.6529    0.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0616    0.4991    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7761    0.0866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5675    1.1509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4823    1.1194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3673    0.4991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0818    0.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0818   -0.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3673   -1.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6529   -0.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8623   -0.7338    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6693   -0.9054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0818   -0.1909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5298    0.4222    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  2  5  2  0
  1  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  1  1  0
  3 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  3  1  0
M  END
>  <MOL_ID>
molbank-2022-M1387-s002

>  <DOI>
10.3390/M1387

$$$$

File : molbank-2022-M1387-s002-mod.mol

 14 15  0  0  0  0  0  0  0  0999 V2000
   -1.8157    2.4853    1.7076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3908    2.2040    0.0209 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0154    1.2818    0.0091 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0308    3.4684   -0.5185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4227    1.3924   -0.5229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3157    3.5899    2.3713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6494    3.8108    3.6945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4831    2.9271    4.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9831    1.8224    3.6901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6536    1.6043    2.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2519   -0.4087   -0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0297    0.7514   -0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1808    1.7540    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  2  5  2  0
  1  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  1  1  0
  3 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  3  1  0
M  END
>  <MOL_ID>
molbank-2022-M1387-s002-mod

>  <DOI>
10.3390/M1387

$$$$

File : molbank-2022-M1386-s002.mol

 12 12  0  0  0  0  0  0  0  0999 V2000
   -1.0705    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0705   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3560   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3585   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3585    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3560    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0705    0.8236    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0705   -0.8236    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3560    1.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3560    2.4693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3560   -1.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3560   -2.4693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  6  9  1  0
  9 10  3  0
  3 11  1  0
 11 12  3  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  4  8  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2   9  10
M  SBL   1  1   1
M  SMT   1 CN
M  SBV   1   1    0.0000   -0.8221
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  11  12
M  SBL   2  1   3
M  SMT   2 CN
M  SBV   2   3    0.0000    0.8221
M  END
>  <MOL_ID>
molbank-2022-M1386-s002

>  <DOI>
10.3390/M1386

$$$$

File : molbank-2022-M1386-s002-mod.mol

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.1323    2.1016    0.0025 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1711    3.4130    0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0073    4.1686    0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2446    3.5032    0.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2415    2.1012    0.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0173    1.4278    0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4398    1.3909    0.0208 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4371    4.2141    0.0479 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0175   -1.1399   -0.0042 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0476    5.5996    0.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0913    6.7347    0.0365 N   0  0  0  0  0  0  0  0  0  0  0  0
  6  9  1  0
  9 10  3  0
  3 11  1  0
 11 12  3  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  4  8  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2   9  10
M  SBL   1  1   1
M  SMT   1 CN
M  SBV   1   1    0.0000   -0.8221
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  11  12
M  SBL   2  1   3
M  SMT   2 CN
M  SBV   2   3    0.0000    0.8221
M  END
>  <MOL_ID>
molbank-2022-M1386-s002-mod

>  <DOI>
10.3390/M1386

$$$$

File : molbank-2022-M1385-s002.mol

 32 36  0  0  0  0  0  0  0  0999 V2000
   -4.7540   -1.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3496   -2.1387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5246   -2.1479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1041   -1.4381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5086   -0.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3335   -0.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0881   -0.0092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2632   -0.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4926    0.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0721    1.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4766    2.1387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3015    2.1479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7220    1.4381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3175    0.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8587   -0.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0338   -0.7468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6133   -0.0370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0177    0.6821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8427    0.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2117   -0.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6321    0.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4571    0.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8616   -0.0647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6865   -0.0739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1070    0.6359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7025    1.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8776    1.3642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5979   -0.8464    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2598   -1.3388    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9327   -0.8614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9319    0.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7540    0.6174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 31 32  3  0
 25 31  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  8 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19  8  1  0
 17 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 22  2  0
 23 28  2  0
 28 29  1  0
 29 30  1  0
 30 24  2  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  31  32
M  SBL   1  1   2
M  SMT   1 CN
M  SBV   1   2   -0.8249    0.0092
M  END
>  <MOL_ID>
molbank-2022-M1385-s002

>  <DOI>
10.3390/M1385

$$$$

File : molbank-2022-M1385-s002-mod.mol

 32 36  0  0  0  0  0  0  0  0999 V2000
  -10.1110    3.5253    1.6912 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1624    3.1241    3.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7769    1.8437    3.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3390    0.9613    2.3989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2861    1.3610    1.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6688    2.6498    0.7191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8435    0.4702    0.0871 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4960    0.1159    0.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7514   -0.0654   -0.8310 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1101    0.1929   -0.6983 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0042   -0.3379   -1.6070 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5485   -1.1257   -2.6483 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1968   -1.3848   -2.7835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2966   -0.8525   -1.8816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0979   -1.1674    0.3861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7690   -1.5209    0.3254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8176   -0.5879   -0.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2215    0.7032   -0.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5532    1.0468   -0.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3967   -0.9612   -0.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4815   -0.0607   -0.5819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0651   -0.4328   -0.6483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0650    0.5516   -1.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2935    0.1608   -1.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6485   -1.2133   -0.7545 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6609   -2.0922   -0.3388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6665   -1.7110   -0.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2184    1.8063   -1.4858 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1723    2.3960   -1.8611 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0608    1.1505   -1.5749 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0148   -1.6402   -0.7965 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0986   -1.9788   -0.8298 N   0  0  0  0  0  0  0  0  0  0  0  0
 31 32  3  0
 25 31  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  8 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19  8  1  0
 17 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 22  2  0
 23 28  2  0
 28 29  1  0
 29 30  1  0
 30 24  2  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  31  32
M  SBL   1  1   2
M  SMT   1 CN
M  SBV   1   2   -0.8249    0.0092
M  END
>  <MOL_ID>
molbank-2022-M1385-s002-mod

>  <DOI>
10.3390/M1385

$$$$

File : molbank-2022-M1384-s002.mol

 23 22  0  0  0  0  0  0  0  0999 V2000
   19.9965  -10.9724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9965  -11.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5723  -11.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1481  -11.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1481  -10.9724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5723  -10.6399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5723   -9.9773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5723   -9.3147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5723   -8.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1481   -8.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1481   -7.6548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5723   -7.3223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9965   -7.6548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9965   -8.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2349   -9.3147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7045   -7.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0369   -7.1919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7056   -6.6181    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
   21.6995   -7.1919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0508  -12.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7183  -11.5381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7195  -12.6877    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
   21.7134  -12.1139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  8 15  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
M  CHG  2   8   1  15  -1
M  END
>  <MOL_ID>
molbank-2022-M1384-s002

>  <DOI>
10.3390/M1384

$$$$

File : molbank-2022-M1384-s002-mod.mol

 23 22  0  0  0  0  0  0  0  0999 V2000
   -1.1806    3.2892    0.9266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1572    1.9499    1.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0200    1.1966    1.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1027    1.7814    0.4630 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0917    3.1184    0.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0527    3.8850    0.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0687    5.2132    0.0289 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1911    5.8434   -0.0548 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2039    7.2092   -0.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4175    7.8949   -0.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4228    9.2708   -0.3388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2297    9.9718   -0.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0238    9.2991   -0.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0036    7.9237   -0.1538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4100    5.1228   -0.0468 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2823   15.0184    6.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5662   15.5118    7.5140 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1027   14.9718    7.5251 R   0  0  0  0  0  0  0  0  0  0  0  0
    8.2573   15.0384    8.6717 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7459   21.0518   14.9305 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4620   20.5583   13.6717 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2823   20.5118   14.9416 R   0  0  0  0  0  0  0  0  0  0  0  0
   15.4370   20.5784   16.0883 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  8 15  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
M  CHG  2   8   1  15  -1
M  END
>  <MOL_ID>
molbank-2022-M1384-s002-mod

>  <DOI>
10.3390/M1384

$$$$

File : molbank-2022-M1383-s002.mol

 30 33  0  0  0  0  0  0  0  0999 V2000
   28.7578   -9.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0187   -9.8289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0070  -10.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7344  -11.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4735  -10.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4852   -9.8491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2009  -11.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1893  -11.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4502  -12.3892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7228  -11.9557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.4386  -13.2329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6995  -13.6462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6879  -14.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4153  -14.9263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1543  -14.5130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1660  -13.6663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4037  -15.7700    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   30.9142  -12.4079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9375  -10.7174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6649  -11.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4039  -10.7376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4156   -9.8910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6882   -9.4575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9491   -9.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1521   -9.4791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.1521   -9.4791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1288  -11.1696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.1288  -11.1696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7694   -8.5720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.7694   -8.5720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  5  1  0
  8  7  2  0
  9  8  1  0
 10  9  2  0
  4 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 14 17  1  0
  8 18  1  0
  7 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 22 25  1  0
 21 27  1  0
  1 29  1  0
 25 26  1  0
 27 28  1  0
 29 30  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  25  26
M  SBL   1  1  28
M  SMT   1 ^OCH3
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  27  28
M  SBL   2  1  29
M  SMT   2 ^OCH3
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  2  29  30
M  SBL   3  1  30
M  SMT   3 ^OCH3
M  END
>  <MOL_ID>
molbank-2022-M1383-s002

>  <DOI>
10.3390/M1383

$$$$

File : molbank-2022-M1383-s002-mod.mol

 30 33  0  0  0  0  0  0  0  0999 V2000
   -4.8455    1.7373    3.4596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1122    2.3266    3.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9302    2.2823    2.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5037    1.6368    1.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2196    1.0383    1.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3963    1.0961    2.3251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7864    0.3693   -0.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6684    0.3679   -1.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9174    0.9854   -0.9655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2900    1.5827    0.1486 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8520    0.9712   -2.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5413    2.1295   -2.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4094    2.1112   -3.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5962    0.9450   -4.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9143   -0.2083   -3.9178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0400   -0.1991   -2.8505 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6895    0.9287   -5.6155 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.2869   -0.2963   -2.3998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4571   -0.2753   -0.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2981    0.4976   -0.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0589   -0.1079   -0.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9694   -1.4883   -0.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1220   -2.2568   -0.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3609   -1.6573   -0.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2494   -2.0832   -0.4001 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2679   -3.5021   -0.5684 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0725    0.6433   -0.0744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0939    2.0525    0.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0499    1.7972    4.5596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5737    2.4758    5.7030 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  5  1  0
  8  7  2  0
  9  8  1  0
 10  9  2  0
  4 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 14 17  1  0
  8 18  1  0
  7 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 22 25  1  0
 21 27  1  0
  1 29  1  0
 25 26  1  0
 27 28  1  0
 29 30  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  25  26
M  SBL   1  1  28
M  SMT   1 ^OCH3
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  27  28
M  SBL   2  1  29
M  SMT   2 ^OCH3
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  2  29  30
M  SBL   3  1  30
M  SMT   3 ^OCH3
M  END
>  <MOL_ID>
molbank-2022-M1383-s002-mod

>  <DOI>
10.3390/M1383

$$$$

File : molbank-2022-M1382-s002.mol

 32 35  0  0  0  0  0  0  0  0999 V2000
   13.5627   -8.4166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8953   -8.9016    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1502   -9.6862    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9752   -9.6862    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.2301   -8.9016    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6653  -10.3537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1107   -8.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0147   -8.6467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4601  -10.3537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1246  -11.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6095  -11.7748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2740  -12.5284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7589  -13.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5794  -13.1095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9149  -12.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4300  -11.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8448  -10.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3599  -10.9349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5394  -10.8486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6954  -11.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2105  -12.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0544  -11.5160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3900  -12.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4976   -9.1988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7130   -8.9439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5414   -8.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7568   -7.8820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1545   -7.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9829   -6.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5852   -7.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1983   -6.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1862   -7.8398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  7  1  1  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  5  8  1  6  0  0  0
  4  9  1  6  0  0  0
  3  6  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 11  2  0  0  0  0
  6 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 21  1  0  0  0  0
  7 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 27 30  2  0  0  0  0
 30 31  1  0  0  0  0
 29 31  2  0  0  0  0
  8 32  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2022-M1382-s002

>  <DOI>
10.3390/M1382

$$$$

File : molbank-2022-M1382-s002-mod.mol

 32 35  0  0  0  0  0  0  0  0999 V2000
   -4.6889    3.7457   -3.4811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5727    5.0429   -2.8569 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9734    5.6779   -3.0028 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5905    4.9509   -4.2184 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4897    3.9626   -4.6633 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7543    5.4429   -1.8294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2076    4.8920   -1.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6953    4.5349   -5.7041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8828    5.8790   -5.2650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9378    5.4618   -6.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1598    6.5099   -7.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4639    6.4451   -8.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6675    7.4066   -9.3585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5677    8.4323   -9.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2642    8.4966   -7.9460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0635    7.5330   -6.9754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7564    6.4332   -1.5901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4417    6.1477   -0.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9500    6.6949    0.8917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5654    5.3432   -0.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1918    5.0782    0.9567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5786    6.4330    2.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6992    5.6243    2.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9030    4.3199   -1.2665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4633    4.1354    0.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0834    3.5295    0.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0307    4.3478    0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9318    2.1555    0.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3339    1.5998    0.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2965    3.7920    0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4480    2.4181    0.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9590    3.9766   -5.9892 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  7  1  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  3  6  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 11  2  0  0  0  0
  6 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 21  1  0  0  0  0
  7 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 27 30  2  0  0  0  0
 30 31  1  0  0  0  0
 29 31  2  0  0  0  0
  8 32  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2022-M1382-s002-mod

>  <DOI>
10.3390/M1382

$$$$

File : molbank-2022-M1381-s002.mol

 60 60  0  0  1  0  0  0  0  0999 V2000
   -2.5401    1.1315    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2068    0.4799    0.0000 Bi  0  0  0  0  0  0  0  0  0  0  0  0
    0.1713    1.1575    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3816   -0.4514    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.8762    1.3737    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.6047    0.5474    0.0000 Bi  0  0  0  0  0  0  0  0  0  0  0  0
    0.2504   -0.2422    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.9326    0.0026    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2068    1.1919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1304   -0.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6047    1.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6789   -0.2759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0236   -1.8470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2704   -0.9652    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2655   -2.0504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4265   -2.9280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3051   -1.3300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3850   -3.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6356   -4.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9278   -4.8521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0307   -4.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2813   -3.6261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5787   -2.4018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3662   -3.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9267   -1.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6798   -0.5806    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6847   -1.6659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7400   -2.7909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5421   -1.4159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1249   -1.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9220   -1.7871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1363   -0.9905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5535   -0.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564   -0.6192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3715   -2.0172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5840   -2.8114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6488    2.2898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3202    1.4350    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4226    2.4211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4961    2.3036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9839    2.9690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8040    2.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1363    2.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6485    1.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8284    1.5485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5022    3.6258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1482    2.8942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4343    3.6649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9399    2.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5527    1.5745    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4973    3.0525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1931    3.9122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7114    3.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3863    3.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1346    3.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2081    4.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5331    4.8521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7848    4.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7225    2.4635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0787    3.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  6
  2  4  1  0
  6  7  1  0
  7  2  1  0
  3  6  1  0
  5  6  1  0
  2  1  1  0
  6  8  1  0
  2  9  1  0
  2 10  1  0
  6 11  1  0
  6 12  1  0
 23 24  1  0
 13 23  1  0
 13 15  1  0
 15 16  1  0
 13 14  2  0
 15 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 16  1  0
 35 36  1  0
 25 35  1  0
 25 27  1  0
 25 26  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 29  1  0
 47 48  1  0
 37 47  1  0
 37 39  1  0
 39 40  1  0
 37 38  2  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 40  1  0
 39 46  1  0
 59 60  1  0
 49 59  1  0
 49 51  1  0
 49 50  2  0
 51 52  1  0
 51 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  2  0
 58 53  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  23  24
M  SBL   1  1  14
M  SMT   1 ^OMe
M  SBV   1  14    0.5552    0.5548
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  35  36
M  SBL   2  1  26
M  SMT   2 ^OMe
M  SBV   2  26    0.5552    0.5548
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  2  47  48
M  SBL   3  1  38
M  SMT   3 OMe
M  SBV   3  38   -0.5006   -0.6044
M  STY  1   4 SUP
M  SLB  1   4   4
M  SAL   4  2  59  60
M  SBL   4  1  50
M  SMT   4 OMe
M  SBV   4  50   -0.7826   -0.0592
M  END
>  <MOL_ID>
molbank-2022-M1381-s002

>  <DOI>
10.3390/M1381

$$$$

File : molbank-2022-M1381-s002-mod.mol

 60 60  0  0  1  0  0  0  0  0999 V2000
    2.0506    0.0127    2.0121 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 Bi  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0077   -0.0426    2.0505 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.0118    0.0345   -2.0465 I   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0659   -0.0978    2.0890 I   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0562   -0.0593    0.0405 Bi  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0464   -0.0208   -2.0080 I   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1047   -0.0760   -1.9696 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0294    2.3157    0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0335   -2.3238   -0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0876    2.2604    0.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0247   -2.3791    0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393    9.0533    8.7184 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4637    8.8451    9.9925 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.5651    9.9788    7.7650 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7707   10.6882    7.7503 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8916   10.1529    7.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7725   12.0518    7.4872 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9645   12.7494    7.4738 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1552   12.0915    7.7221 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1567   10.7337    7.9844 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9683   10.0304    7.9992 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2285    8.2919    8.6689 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0506    7.3157    9.7289 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4455   19.4870   16.6220 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5699   19.2788   17.8961 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.6712   20.4125   15.6686 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9978   20.5866   14.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8768   21.1219   15.6539 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8787   22.4855   15.3907 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0706   23.1831   15.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2613   22.5252   15.6257 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2629   21.1674   15.8880 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0744   20.4641   15.9028 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3346   18.7256   16.5724 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1567   17.7494   17.6325 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5517   29.9207   24.5256 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6760   29.7125   25.7997 S   0  0  0  0  0  0  0  0  0  0  0  0
   28.7774   30.8462   23.5721 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.9830   31.5556   23.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9849   32.9192   23.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1768   33.6168   23.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3675   32.9589   23.5293 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3691   31.6011   23.7916 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1806   30.8978   23.8064 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1039   31.0203   22.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.4408   29.1593   24.4760 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.2629   28.1831   25.5360 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.6578   40.3544   32.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.7822   40.1462   33.7033 S   0  0  0  0  0  0  0  0  0  0  0  0
   38.8836   41.2799   31.4757 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.2101   41.4540   30.7997 H   0  0  0  0  0  0  0  0  0  0  0  0
   40.0892   41.9893   31.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.0910   43.3529   31.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.2829   44.0505   31.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.4736   43.3926   31.4328 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.4752   42.0349   31.6952 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.2867   41.3315   31.7100 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.5470   39.5930   32.3796 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.3691   38.6168   33.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0
  2  4  1  0
  6  7  1  0
  7  2  1  0
  3  6  1  0
  5  6  1  0
  2  1  1  0
  6  8  1  0
  2  9  1  0
  2 10  1  0
  6 11  1  0
  6 12  1  0
 23 24  1  0
 13 23  1  0
 13 15  1  0
 15 16  1  0
 13 14  2  0
 15 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 16  1  0
 35 36  1  0
 25 35  1  0
 25 27  1  0
 25 26  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 29  1  0
 47 48  1  0
 37 47  1  0
 37 39  1  0
 39 40  1  0
 37 38  2  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 40  1  0
 39 46  1  0
 59 60  1  0
 49 59  1  0
 49 51  1  0
 49 50  2  0
 51 52  1  0
 51 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  2  0
 58 53  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  23  24
M  SBL   1  1  14
M  SMT   1 ^OMe
M  SBV   1  14    0.5552    0.5548
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  35  36
M  SBL   2  1  26
M  SMT   2 ^OMe
M  SBV   2  26    0.5552    0.5548
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  2  47  48
M  SBL   3  1  38
M  SMT   3 OMe
M  SBV   3  38   -0.5006   -0.6044
M  STY  1   4 SUP
M  SLB  1   4   4
M  SAL   4  2  59  60
M  SBL   4  1  50
M  SMT   4 OMe
M  SBV   4  50   -0.7826   -0.0592
M  END
>  <MOL_ID>
molbank-2022-M1381-s002-mod

>  <DOI>
10.3390/M1381

$$$$

File : molbank-2022-M1380-s002.mol

 35 38  0  0  0  0  0  0  0  0999 V2000
   22.5835   -8.0398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5835   -8.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2780   -9.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9725   -8.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9725   -8.0398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2780   -7.6388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6670   -9.2427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.3615   -8.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0560   -9.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7505   -8.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4831   -9.1679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.0197   -8.5719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6187   -7.8774    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.8343   -8.0442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.8172   -8.6557    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   29.1434   -9.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9409   -9.4722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2671  -10.2048    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.0646  -10.2886    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.3908  -11.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1884  -11.1050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5145  -11.8376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3120  -11.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7834  -11.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4573  -10.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6597  -10.4563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9194  -11.6700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4123   -8.8234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.6498   -9.9523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0538  -10.4889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2206  -11.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9833  -11.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5792  -10.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4125  -10.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8890   -7.6388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 10  2  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 20 27  1  0
 17 28  2  0
 11 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 29  1  0
  1 35  1  0
M  END
>  <MOL_ID>
molbank-2022-M1380-s002

>  <DOI>
10.3390/M1380

$$$$

File : molbank-2022-M1380-s002-mod.mol

 35 38  0  0  0  0  0  0  0  0999 V2000
   -3.5811   -6.7970   -5.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9362   -7.3912   -3.8501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5596   -6.8148   -2.6530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8233   -5.6369   -2.6523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4728   -5.0399   -3.8566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8482   -5.6244   -5.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4412   -5.0510   -1.4433 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6647   -3.8087   -1.4445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3801   -3.3838   -0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5814   -2.1059   -0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0864   -0.8327    0.0080 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0679   -0.7706   -0.0180 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7179   -2.0071   -0.0156 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0218    1.7577    0.0117 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7562    2.0963   -0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9840    3.5860    0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2396    4.0757   -0.0070 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4513    5.4606   -0.0016 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6601    5.9321   -0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8831    7.3900   -0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7953    8.2662    0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0112    9.6285    0.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3017   10.1278    0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3840    9.2658   -0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1830    7.9011   -0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8363    4.9901   -0.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0372    4.3443    0.0155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4375   -0.4569    0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9813    0.2243   -1.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3124    0.5926   -1.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1032    0.2834    0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5643   -0.3951    1.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2351   -0.7706    1.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9934   -7.4291   -6.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 10  2  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 20 27  1  0
 17 28  2  0
 11 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 29  1  0
  1 35  1  0
M  END
>  <MOL_ID>
molbank-2022-M1380-s002-mod

>  <DOI>
10.3390/M1380

$$$$

File : molbank-2022-M1378-s002.mol

 26 27  0  0  0  0  0  0  0  0999 V2000
   21.3000   -9.9548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3205  -11.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2981  -11.6128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2553  -11.0365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2349   -9.9194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2572   -9.3786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1921   -9.3432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1697   -9.8841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1269   -9.3078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1046   -9.8487    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.0651   -9.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0462   -9.8132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0067   -9.2349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.9878   -9.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9483   -9.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0667  -10.9341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.1065   -8.1907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3599  -11.6502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3789  -11.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4183  -11.6857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4275  -11.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4777  -11.7567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4777  -12.8771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4275  -13.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4183  -12.8061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5121  -13.4468    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 12 16  2  0
  9 17  2  0
  2 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 23 26  1  0
M  END
>  <MOL_ID>
molbank-2022-M1378-s002

>  <DOI>
10.3390/M1378

$$$$

File : molbank-2022-M1378-s002-mod.mol

 26 27  0  0  0  0  0  0  0  0999 V2000
    3.6875   -0.6845   -0.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7036   -2.0746   -0.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5107   -2.7884   -0.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3067   -2.1212   -0.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2849   -0.7217   -0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4888   -0.0077   -0.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0162    1.3456    0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2926    2.0596    0.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3109    3.4072    0.0268 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5895    4.1223    0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3342    5.6076    0.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3662    6.4659    0.0532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0457    7.8820    0.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3400    8.6978    0.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2006    6.0258    0.0405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3384    1.4367    0.0209 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8882   -2.7372   -0.0596 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0759   -1.9427   -0.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2834   -2.8444   -0.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8254   -3.2518   -1.2881 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9330   -4.0783   -1.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4992   -4.4979   -0.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9565   -4.0900    1.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8520   -3.2592    1.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0150   -5.6283   -0.1336 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 12 16  2  0
  9 17  2  0
  2 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 23 26  1  0
M  END
>  <MOL_ID>
molbank-2022-M1378-s002-mod

>  <DOI>
10.3390/M1378

$$$$

File : molbank-2022-M1377-s002.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 12 13 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C -0.715711 -0.222272 0.000000 0
M  V30 2 N -0.715711 -1.047272 0.000000 0
M  V30 3 S -0.001240 -1.459772 0.000000 0
M  V30 4 N 0.713231 -1.047272 0.000000 0
M  V30 5 C 0.713231 -0.222272 0.000000 0
M  V30 6 C -0.001240 0.190228 0.000000 0
M  V30 7 Cl -1.427702 0.188796 0.000000 0
M  V30 8 O 0.666199 0.675151 0.000000 0
M  V30 9 C 0.411260 1.459772 0.000000 0
M  V30 10 C -0.413740 1.459772 0.000000 0
M  V30 11 S -0.668679 0.675151 0.000000 0
M  V30 12 Cl 1.427702 0.190228 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 3 4
M  V30 4 2 4 5
M  V30 5 1 5 6
M  V30 6 1 6 1
M  V30 7 1 1 7
M  V30 8 1 6 8
M  V30 9 1 8 9
M  V30 10 1 9 10
M  V30 11 1 10 11
M  V30 12 1 11 6
M  V30 13 1 5 12
M  V30 END BOND
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2022-M1377-s002

>  <DOI>
10.3390/M1377

$$$$

File : molbank-2022-M1377-s002-mod.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 12 13 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C  1.821389 2.123624 1.396493 0
M  V30 2 N  2.578586 3.054261 1.793265 0
M  V30 3 S  3.108095 4.270617 0.815253 0
M  V30 4 N  2.041503 4.279074 -0.441209 0
M  V30 5 C  1.308668 3.292948 -0.737103 0
M  V30 6 C  1.306805 1.994052 0.000290 0
M  V30 7 Cl 1.347523 0.916360 2.550469 0
M  V30 8 O  -0.017377 1.430207 0.009906 0
M  V30 9 C  0.002075 -0.004068 0.002017 0
M  V30 10 C  0.966543 -0.456097 -1.132098 0
M  V30 11 S  2.320720 0.769997 -0.914021 0
M  V30 12 Cl 0.233707 3.458720 -2.090127 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 6 1 6 1
M  V30 7 1 1 7
M  V30 2 1 2 3
M  V30 3 1 3 4
M  V30 4 2 4 5
M  V30 5 1 5 6
M  V30 13 1 5 12
M  V30 8 1 6 8
M  V30 12 1 11 6
M  V30 9 1 8 9
M  V30 10 1 9 10
M  V30 11 1 10 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2022-M1377-s002-mod

>  <DOI>
10.3390/M1377

$$$$

File : molbank-2022-M1376-s002.mol

 55 57  0  0  0  0  0  0  0  0  1 V2000
   22.5592   -7.1299   13.9053 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6570   -5.2977   10.2214 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8499   -7.1290   10.4786 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5348   -6.6912   16.3436 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2554   -4.9668   14.4971 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.4396   -4.1698   14.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.2874   -6.4732   11.7526 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5638   -6.9404   11.9963 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0488   -6.5946   12.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1300   -7.9105   11.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9910   -8.2120   11.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.4243   -8.4344   10.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8066   -9.0936    9.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1445   -7.9782    9.8714 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6662   -8.3200    9.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.5866   -7.0061   10.6871 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7242   -6.7061   10.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6897   -5.4056   12.6291 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1800   -4.7967   12.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.4087   -4.8987   13.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7800   -5.9310   13.7353 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2150   -5.1753   15.4946 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5101   -4.8215   16.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0581   -6.1265   15.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9077   -4.4852   15.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2943   -4.4813   15.8338 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0915   -3.5639   14.8433 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2597   -5.1857   13.9140 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7026   -4.8648   12.6197 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3261   -4.1823   12.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2392   -5.5345   11.5031 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2526   -6.5255   11.6439 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7570   -6.8081   12.9047 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0757   -7.4329   12.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2684   -6.1648   14.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5709   -4.2146   10.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7804   -4.1395    9.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3758   -4.3798   10.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1708   -3.3972   10.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8620   -8.1508   10.5769 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6952   -8.5195    9.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0497   -7.7782   10.9265 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1746   -8.8438   11.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7794   -6.6071   15.3868 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3307   -6.9563   15.5634 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3291   -6.2215   14.9375 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5548   -5.5628   14.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9917   -6.4658   15.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3280   -5.9494   14.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6530   -7.4797   16.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7573   -7.6578   16.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6446   -8.2304   16.7214 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4133   -8.9160   17.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9823   -7.9623   16.4684 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6442   -8.4513   16.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 31  1  0  0  0  0
  2 36  1  0  0  0  0
  3 32  1  0  0  0  0
  3 40  1  0  0  0  0
  4 44  1  0  0  0  0
  5  6  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 35  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 44  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 43  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 54  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2022-M1376-s002

>  <DOI>
10.3390/M1376

$$$$

File : molbank-2022-M1376-s002-mod.mol

 55 57  0  0  0  0  0  0  0  0  1 V2000
   -3.6184    5.9257    8.4275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4046   -0.9804    7.4236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0390   -0.5058    4.9970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2210    1.0485    2.5466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7201    5.0207    6.2435 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7831    5.3950    6.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2375    7.1899    8.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9715    8.4689    7.6623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2444    9.2510    7.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8796    8.9227    8.8070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2766    9.1168    9.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9001    7.8249    9.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5471    8.1481    9.9297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1661    6.5458    9.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5631    6.7400   10.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2579    6.0921    8.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8609    5.8980    7.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3293    6.7361    6.9253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6609    7.5509    6.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9394    6.4571    6.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5030    5.5303    7.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7002    3.5518    6.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7197    3.1751    6.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2521    3.1894    7.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8773    3.0595    5.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8577    3.4362    5.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3253    3.4219    4.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8565    1.5297    5.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1165    1.0228    6.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6267    1.3743    7.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0958   -0.5070    6.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3796   -1.0004    5.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1196   -0.4936    3.7676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1422   -0.8709    3.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1404    1.0362    3.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2477   -1.1918    8.5579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7297   -0.2535    8.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0084   -1.9327    8.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6480   -1.5505    9.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9038   -1.3688    5.6361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6201   -1.5077    6.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9134   -2.3344    5.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8970   -0.9225    5.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8804    1.5431    2.5365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1642    1.0497    1.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7288    1.5792    1.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2017    1.2182    2.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0127    1.0858    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7527    1.5927   -1.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7675    2.6825   -1.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1881    1.0631   -1.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7153    1.4241   -2.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9042    1.5565    0.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9190    2.6464    0.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 31  1  0  0  0  0
  2 36  1  0  0  0  0
  3 32  1  0  0  0  0
  3 40  1  0  0  0  0
  4 44  1  0  0  0  0
  5  6  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 35  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 44  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 43  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 54  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2022-M1376-s002-mod

>  <DOI>
10.3390/M1376

$$$$

File : molbank-2022-M1375-s002.mol

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.8841   -2.3395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5596   -1.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2351   -3.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5596   -3.5095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8841   -3.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2351   -2.3395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9104   -1.9492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5861   -2.3389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2614   -1.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2608   -1.1687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9371   -2.3384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6124   -1.9481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6131   -3.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9374   -3.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.3379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9633   -1.9473    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.2884   -3.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9642   -3.5073    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2088   -3.5097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9744   -3.7726    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4961   -3.1928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1275   -4.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3646   -4.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  6  2  0
  6  3  1  0
  3  4  2  0
  4  5  1  0
  5  1  2  0
  5 19  1  0
 19 22  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
  9 10  2  0
 11 12  1  0
 12 15  2  0
 15 17  1  0
 17 13  2  0
 13 14  1  0
 14 11  2  0
 15 16  1  0
 17 18  1  0
 21 19  1  0
 23 20  1  0
 20 21  2  0
 22 23  2  0
M  END
>  <MOL_ID>
molbank-2022-M1375-s002

>  <DOI>
10.3390/M1375

$$$$

File : molbank-2022-M1375-s002-mod.mol

 23 25  0  0  0  0  0  0  0  0999 V2000
    4.6895   10.3191    0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7183    8.9430    0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2961    8.9016    0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2779   10.2778    0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4719   10.9915    0.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5192    8.2200    0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5443    6.7509    0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3852    6.0550    0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4101    4.5941    0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4748    4.0034   -0.0105 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1429    3.8332    0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1640    2.4365    0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2589    3.7942    0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0796    4.5082    0.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0215    1.7317    0.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2334    2.4083    0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3921    1.7137    0.0223 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4480   12.3899    0.0333 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1040   14.4511    0.0370 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5267   13.2166    0.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3315   13.1864    0.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7626   14.4618    0.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  6  2  0
  6  3  1  0
  3  4  2  0
  4  5  1  0
  5  1  2  0
  5 19  1  0
 19 22  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
  9 10  2  0
 11 12  1  0
 12 15  2  0
 15 17  1  0
 17 13  2  0
 13 14  1  0
 14 11  2  0
 15 16  1  0
 17 18  1  0
 21 19  1  0
 23 20  1  0
 20 21  2  0
 22 23  2  0
M  END
>  <MOL_ID>
molbank-2022-M1375-s002-mod

>  <DOI>
10.3390/M1375

$$$$

File : molbank-2022-M1374-s002.mol

 28 31  0  0  0  0  0  0  0  0999 V2000
   14.1839   -6.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3404   -6.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9308   -6.7875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5213   -6.4900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6777   -6.0085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3801   -5.5990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5860   -5.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2885   -4.7269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7850   -4.7799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5791   -5.2423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8767   -5.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8218   -6.6464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9271   -7.1416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1980   -6.3077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0928   -5.8125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4690   -5.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4161   -4.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8785   -4.7644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2173   -5.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9642   -5.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2173   -6.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7235   -6.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9766   -5.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7235   -5.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9777   -4.7172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4875   -4.3703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4875   -4.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4815   -5.5990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  1  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  9 26  1  0
 12  2  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 16  1  0
 21 20  1  0
 22 21  2  0
 23 22  1  0
 24 23  2  0
 19 24  1  0
 17 25  2  0
  1 28  1  0
 26 27  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  26  27
M  SBL   1  1  13
M  SMT   1 ^OMe
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  1  28
M  SBL   2  1  30
M  SMT   2 ^Me
M  END
>  <MOL_ID>
molbank-2022-M1374-s002

>  <DOI>
10.3390/M1374

$$$$

File : molbank-2022-M1374-s002-mod.mol

 28 31  0  0  0  0  0  0  0  0999 V2000
    1.8478    0.7407   -0.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0014   -0.3331   -0.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2634    0.1224   -0.1636 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2582    1.4099   -0.1609 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739    1.8473   -0.1495 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5173    3.1784   -0.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5899    3.5563   -0.9405 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0259    4.8662   -0.9347 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3925    5.8050   -0.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3205    5.4278    0.6631 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8802    4.1193    0.6536 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4070   -1.7501   -0.1538 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5865   -2.0448   -0.1448 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4704   -2.7192   -0.1632 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8560   -4.0661   -0.1625 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0536   -5.0084   -0.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1647   -6.4595   -0.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0380   -7.0588   -0.4026 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0679   -6.1353   -0.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5242   -4.8500   -0.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3560   -3.7455    0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7251   -3.9195    0.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2665   -5.1891   -0.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4493   -6.2910   -0.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2428   -7.0144   -0.4922 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8219    7.0946   -0.1281 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1235    8.0076    0.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3541    0.6976   -0.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  1  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  9 26  1  0
 12  2  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 16  1  0
 21 20  1  0
 22 21  2  0
 23 22  1  0
 24 23  2  0
 19 24  1  0
 17 25  2  0
  1 28  1  0
 26 27  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  26  27
M  SBL   1  1  13
M  SMT   1 ^OMe
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  1  28
M  SBL   2  1  30
M  SMT   2 ^Me
M  END
>  <MOL_ID>
molbank-2022-M1374-s002-mod

>  <DOI>
10.3390/M1374

$$$$

File : molbank-2022-M1373-s003.mol

 15 15  0  0  0  0  0  0  0  0999 V2000
   -2.1385   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1385   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4240   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7095   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7095   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4240    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0025    0.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0025    1.2332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5114   -0.2135    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7095    1.6443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4265    0.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1385    0.8221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.6443    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
  8 12  1  0
 12 13  3  0
  8 14  1  0
 14 15  3  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  12  13
M  SBL   1  1  12
M  SMT   1 CN
M  SBV   1  12   -0.7120   -0.4111
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  14  15
M  SBL   2  1  14
M  SMT   2 CN
M  SBV   2  14    0.0000    0.8221
M  END
>  <MOL_ID>
molbank-2022-M1373-s003

>  <DOI>
10.3390/M1373

$$$$

File : molbank-2022-M1373-s003-mod.mol

 15 15  0  0  0  0  0  0  0  0999 V2000
    2.3960    0.0285   -0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3773    1.4107   -0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1710    2.0855    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0167    1.3781    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2084   -0.6789   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2926   -0.7753    0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6521   -1.1520    1.4495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1449   -1.9630   -0.7699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0791   -2.3749    2.2887 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4786   -1.7971   -2.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8043    0.0715    2.2536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9218    1.0158    2.8742 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9167   -1.9052    1.4580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8927   -2.4866    1.4646 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
  8 12  1  0
 12 13  3  0
  8 14  1  0
 14 15  3  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  12  13
M  SBL   1  1  12
M  SMT   1 CN
M  SBV   1  12   -0.7120   -0.4111
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  14  15
M  SBL   2  1  14
M  SMT   2 CN
M  SBV   2  14    0.0000    0.8221
M  END
>  <MOL_ID>
molbank-2022-M1373-s003-mod

>  <DOI>
10.3390/M1373

$$$$

File : molbank-2022-M1373-s002.mol

 15 15  0  0  0  0  0  0  0  0999 V2000
   -2.1385   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1385   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4240   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7095   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7095   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4240    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0025    0.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0025    1.2332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5114   -0.2135    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7095    1.6443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4265    0.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1385    0.8221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.6443    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
  8 12  1  0
 12 13  3  0
  8 14  1  0
 14 15  3  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  12  13
M  SBL   1  1  12
M  SMT   1 CN
M  SBV   1  12   -0.7120   -0.4111
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  14  15
M  SBL   2  1  14
M  SMT   2 CN
M  SBV   2  14    0.0000    0.8221
M  END
>  <MOL_ID>
molbank-2022-M1373-s002

>  <DOI>
10.3390/M1373

$$$$

File : molbank-2022-M1373-s002-mod.mol

 15 15  0  0  0  0  0  0  0  0999 V2000
    2.3960    0.0285   -0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3773    1.4107   -0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1710    2.0855    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0167    1.3781    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2084   -0.6789   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2926   -0.7753    0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6521   -1.1520    1.4495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1449   -1.9630   -0.7699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2217   -2.2640    2.2126 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4786   -1.7971   -2.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8043    0.0715    2.2536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9218    1.0158    2.8742 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9167   -1.9052    1.4580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8927   -2.4866    1.4646 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
  8 12  1  0
 12 13  3  0
  8 14  1  0
 14 15  3  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  12  13
M  SBL   1  1  12
M  SMT   1 CN
M  SBV   1  12   -0.7120   -0.4111
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  14  15
M  SBL   2  1  14
M  SMT   2 CN
M  SBV   2  14    0.0000    0.8221
M  END
>  <MOL_ID>
molbank-2022-M1373-s002-mod

>  <DOI>
10.3390/M1373

$$$$

File : molbank-2022-M1372-s002.mol

 23 25  0  0  0  0  0  0  0  0999 V2000
   15.1434   -2.5973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7417   -2.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3399   -2.5973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9382   -2.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5144   -2.6406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2040   -2.9853    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4359   -3.3871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8897   -3.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2472   -3.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7859   -3.8593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5972   -4.2831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8699   -4.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3312   -4.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5199   -4.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4179   -2.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9941   -1.9981    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.0426   -1.5367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4964   -1.4403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7283   -1.8420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5452   -2.8292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1434   -2.1334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7417   -3.2931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7417   -3.2931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  4  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  5 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 15  2  0
  2 22  1  0
 20  1  1  0
  1 21  2  0
 22 23  3  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  22  23
M  SBL   1  1  22
M  SMT   1 ^CN
M  END
>  <MOL_ID>
molbank-2022-M1372-s002

>  <DOI>
10.3390/M1372

$$$$

File : molbank-2022-M1372-s002-mod.mol

 23 25  0  0  0  0  0  0  0  0999 V2000
   -0.5543    7.9081   -2.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6195    7.3771   -1.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8907    6.0232   -1.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0983    5.5292   -0.8793 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3957    4.1367   -0.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6211    4.1208   -0.0310 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1482    5.4143   -0.0723 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2366    6.2616   -0.5774 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4326    5.7743    0.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2933    4.8095    0.8612 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5593    5.1677    1.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9703    6.4854    1.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1157    7.4484    0.6920 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8504    7.0957    0.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4900    2.9796   -0.6437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2547    3.0244   -0.4247 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3743    1.3054   -0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8422    0.8082   -1.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8718    1.7227   -0.9531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8189    9.2293   -2.0765 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2874    7.1551   -2.7207 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4823    8.2634   -0.6791 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1667    8.9664   -0.1066 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  4  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  5 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 15  2  0
  2 22  1  0
 20  1  1  0
  1 21  2  0
 22 23  3  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  22  23
M  SBL   1  1  22
M  SMT   1 ^CN
M  END
>  <MOL_ID>
molbank-2022-M1372-s002-mod

>  <DOI>
10.3390/M1372

$$$$

File : molbank-2022-M1371-s002.mol

 15 16  0  0  0  0  0  0  0  0999 V2000
   -2.0957   -0.3456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7515   -1.1002    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9310   -1.0141    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7703   -0.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4702    0.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0130    0.1277    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7616   -0.1679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9738   -0.9711    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8001   -1.0141    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0955   -0.2481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4530    0.2654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8931   -0.1679    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8931   -0.0359    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5563    1.0141    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4989    1.1002    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  1  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  7 11  2  0
  1 12  2  0
 10 13  2  0
  5 14  1  0
 11 15  1  0
M  END
>  <MOL_ID>
molbank-2022-M1371-s002

>  <DOI>
10.3390/M1371

$$$$

File : molbank-2022-M1371-s002-mod.mol

 15 16  0  0  0  0  0  0  0  0999 V2000
    0.2785    1.0475   -1.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1232    0.2958    0.4866 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6836    0.7398    1.3979 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3848    1.5647   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5361    1.5857   -1.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9979    2.2734   -0.0234 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9754    0.8135    0.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3154   -0.8271    0.0950 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.1429   -1.7829    0.2926 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1057   -0.2999    0.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3147    0.8112    0.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7694    1.0896   -2.4168 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.8092   -0.2602    0.5150 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0856    2.3644   -2.4955 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.1087    2.3544    0.2809 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  1  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  7 11  2  0
  1 12  2  0
 10 13  2  0
  5 14  1  0
 11 15  1  0
M  END
>  <MOL_ID>
molbank-2022-M1371-s002-mod

>  <DOI>
10.3390/M1371

$$$$

File : molbank-2022-M1370-s002.mol

128135  0  0  0  0  0  0  0  0  1 V2000
   11.4922    5.9508    2.8105 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9126    5.1495    1.8407 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7491    6.6652    3.7299 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3964    5.0364    1.7048 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2883    6.5512    3.7324 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6677    5.7992    2.8096 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7082    3.3964    2.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0284    3.4181    2.8440 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8138    3.3251    0.7713 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9862    3.5544    1.7951 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2921    3.0320    0.5225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3660   -5.0677   -3.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7224   -6.0971   -4.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5393   -4.0994   -2.8593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1786   -6.6365   -4.2905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8132   -4.9016   -2.5538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2702   -5.6515   -3.8183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0959   -4.2742   -3.4923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9069   -5.1605   -3.9590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8581   -6.0211   -5.4206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4028   -6.2245   -4.9742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6711   -3.0829   -2.6042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1475   -3.0735   -2.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8348   -4.2554   -4.6395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2732   -3.1886   -3.6144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6904   -5.1506   -5.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4420   -4.2620   -5.6226 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2371   -3.4116   -3.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1979   -3.6719   -4.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0255   -2.2302   -2.6001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5349   -1.3446   -3.7244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8343   -2.3360   -4.8478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4705   -3.5065   -5.8232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4878   -7.0097   -5.7416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2845   -7.9018   -3.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4521   -6.3963   -3.5329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0911   -5.7996   -1.7364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2914   -5.8823   -2.7444 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2822   -4.6620   -3.9839 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5061   -5.9304   -2.8049 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4408   -4.8496   -2.2669 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7518   -6.7730   -2.6622 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5695   -4.1323   -4.2685 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1272   -4.2700   -5.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5737   -4.9322   -6.3461 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4388   -3.5906   -5.8062 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1492   -1.4140   -1.6855 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7647   -0.4010   -0.7263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0484   -1.5841   -1.6926 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1293   -0.0579   -0.9870 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7947    0.5308    0.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2362    0.5970    1.1243 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1682    1.0874   -0.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6148    2.1767    0.6506 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1880    0.6395   -0.7927 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8904    2.2844    0.2613 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1845    1.3856   -0.5715 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9218    4.6494    2.6960 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9297    4.7741    4.1104 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4776    7.2697    4.7877 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3024    7.3742    4.5404 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6264    4.5199    1.0930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4686   -4.9058   -4.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8801   -2.6366   -2.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5432    6.0198    2.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1189    5.4824    0.7258 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5667    5.8081    2.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2285    2.4938    2.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4904    4.2335    0.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8921    2.9535    2.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4610    1.9414    0.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6538    3.5712   -0.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3402   -7.0168   -3.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3178   -3.4167   -2.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6883   -3.5042   -3.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6022   -5.6339   -1.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6157   -4.2073   -2.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4614   -3.7548   -4.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1547   -6.8189   -6.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9750   -5.0279   -5.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7552   -6.1836   -5.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3218   -7.2281   -4.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9505   -2.1374   -3.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2071   -3.1514   -1.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8927   -2.1220   -1.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9084   -3.9302   -1.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3347   -2.2150   -4.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3265   -5.8010   -4.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0458   -5.7825   -5.9854 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1402   -4.8662   -6.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0208   -3.4380   -6.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0612   -4.2532   -2.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7586   -0.6127   -4.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4538   -0.8020   -3.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9322   -2.4526   -4.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3891   -1.9792   -5.8011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1126   -2.4547   -5.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1805   -4.0032   -6.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5766   -3.5204   -5.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7290   -6.0901   -6.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6022   -7.5067   -6.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3566   -7.7018   -5.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2728   -8.3806   -3.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4768   -8.6096   -3.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1817   -7.6325   -2.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2396   -5.0989   -0.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7909   -6.6568   -1.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0441   -6.1717   -1.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7016   -5.1576   -2.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1033   -6.3093   -2.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6256   -6.6988   -3.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2264   -4.8472   -2.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1844   -5.6254   -4.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5575   -6.3534   -3.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5320   -7.8149   -2.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0815   -6.7691   -1.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2668   -2.7607   -6.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8726   -3.1838   -4.8676 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1416   -4.3267   -6.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1877    0.5474   -0.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7340   -0.8058    0.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0685    2.8237    1.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3851    5.5641    2.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8641    4.5792    2.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0567    4.7854    4.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0433    8.1958    4.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6587    6.6066    5.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1356    7.5348    5.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 65  1  0  0  0  0
  2  4  1  0  0  0  0
  2 62  2  0  0  0  0
  3  5  1  0  0  0  0
  3 61  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 66  1  0  0  0  0
  5  6  2  0  0  0  0
  5 60  1  0  0  0  0
  6 67  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 58  1  0  0  0  0
  7 68  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 56  1  0  0  0  0
  9 69  1  0  0  0  0
 10 11  1  0  0  0  0
 10 70  1  0  0  0  0
 11 71  1  0  0  0  0
 11 72  1  0  0  0  0
 12 14  1  0  0  0  0
 12 18  1  0  0  0  0
 12 13  1  0  0  0  0
 12 37  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 13 73  1  0  0  0  0
 14 16  1  0  0  0  0
 14 74  1  0  0  0  0
 14 75  1  0  0  0  0
 15 17  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 17  1  0  0  0  0
 16 76  1  0  0  0  0
 16 77  1  0  0  0  0
 17 36  1  0  0  0  0
 17 63  1  0  0  0  0
 18 22  1  0  0  0  0
 18 19  1  0  0  0  0
 18 78  1  0  0  0  0
 19 21  1  0  0  0  0
 19 24  1  0  0  0  0
 19 38  1  0  0  0  0
 20 21  1  0  0  0  0
 20 79  1  0  0  0  0
 20 80  1  0  0  0  0
 21 81  1  0  0  0  0
 21 82  1  0  0  0  0
 22 23  1  0  0  0  0
 22 83  1  0  0  0  0
 22 84  1  0  0  0  0
 23 25  1  0  0  0  0
 23 85  1  0  0  0  0
 23 86  1  0  0  0  0
 24 26  1  0  0  0  0
 24 25  1  0  0  0  0
 24 33  1  0  0  0  0
 25 28  1  0  0  0  0
 25 87  1  0  0  0  0
 26 27  1  0  0  0  0
 26 88  1  0  0  0  0
 26 89  1  0  0  0  0
 27 29  1  0  0  0  0
 27 90  1  0  0  0  0
 27 91  1  0  0  0  0
 28 30  1  0  0  0  0
 28 29  1  0  0  0  0
 28 92  1  0  0  0  0
 29 32  1  0  0  0  0
 29 39  1  0  0  0  0
 30 31  1  0  0  0  0
 30 47  1  0  0  0  0
 30 64  1  0  0  0  0
 31 32  1  0  0  0  0
 31 93  1  0  0  0  0
 31 94  1  0  0  0  0
 32 95  1  0  0  0  0
 32 96  1  0  0  0  0
 33 97  1  0  0  0  0
 33 98  1  0  0  0  0
 33 99  1  0  0  0  0
 34100  1  0  0  0  0
 34101  1  0  0  0  0
 34102  1  0  0  0  0
 35103  1  0  0  0  0
 35104  1  0  0  0  0
 35105  1  0  0  0  0
 36 40  1  0  0  0  0
 37106  1  0  0  0  0
 37107  1  0  0  0  0
 37108  1  0  0  0  0
 38109  1  0  0  0  0
 38110  1  0  0  0  0
 38111  1  0  0  0  0
 39 43  1  0  0  0  0
 39112  1  0  0  0  0
 39113  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42114  1  0  0  0  0
 42115  1  0  0  0  0
 42116  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46117  1  0  0  0  0
 46118  1  0  0  0  0
 46119  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  2  0  0  0  0
 48 50  1  0  0  0  0
 48120  1  0  0  0  0
 48121  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 51 53  1  0  0  0  0
 53 54  2  0  0  0  0
 53 55  1  0  0  0  0
 54 56  1  0  0  0  0
 54122  1  0  0  0  0
 55 57  2  0  0  0  0
 56 57  1  0  0  0  0
 58 59  1  0  0  0  0
 58123  1  0  0  0  0
 58124  1  0  0  0  0
 59125  1  0  0  0  0
 60126  1  0  0  0  0
 60127  1  0  0  0  0
 60128  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2022-M1370-s002

>  <DOI>
10.3390/M1370

$$$$

File : molbank-2022-M1370-s002-mod.mol

128135  0  0  0  0  0  0  0  0  1 V2000
   -5.2836   -6.1497   11.2804 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1654   -6.4247   10.5815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4476   -6.5586   12.5462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0636   -7.2192   11.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4332   -7.3318   13.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2846   -7.6643   12.6768 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5032   -6.4634   11.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6891   -7.0959   11.8053 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1900   -6.1795    9.8054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7895   -6.3729   11.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3530   -6.1185    9.7519 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7948    3.4240   13.7546 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6225    4.4815   14.4568 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0518    2.0180   14.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0317    4.1262   14.8717 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5428    1.7214   14.4101 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1570    2.6989   15.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0284    3.3999   12.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338    4.7450   11.5517 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5471    5.8291   13.7521 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8114    5.7793   12.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1053    2.4085   11.5476 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6090    2.2291   10.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3659    4.5989   10.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5831    3.5346    9.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3689    5.9438    9.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0131    6.3946    8.8923 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2070    3.9441    8.8506 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2412    5.3286    8.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7337    3.0965    7.6364 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6551    3.5771    6.4893 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8289    5.0862    6.7592 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8487    4.1353   10.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0533    4.3045   13.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4526    5.0670   16.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4722    2.5981   16.6852 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3085    3.6842   14.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4957    5.2842   11.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7992    5.8297    8.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9532    1.7073   17.5666 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9153    1.0343   17.2814 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2934    1.5468   18.9120 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8013    7.0845    7.2704 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6099    7.6598    7.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4013    7.1323    7.4430 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5334    8.9635    6.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7543    1.6149    7.7747 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5906    0.9015    8.4133 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7036    0.9844    7.3751 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8491   -0.5272    8.4303 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8991   -1.3144    8.9722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1176   -0.8205    9.4182 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0931   -2.7745    9.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2091   -3.6804    9.5392 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1672   -3.4414    8.5665 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7689   -4.8979    9.3946 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0089   -4.7030    8.7701 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7012   -7.4074   11.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0005   -7.6228   12.7927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6905   -7.7559   14.6899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4815   -6.2764   13.1202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0442   -6.0419    9.4376 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2134    2.4585   15.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6927    3.3854    7.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9910   -5.6403   10.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8846   -8.1100   10.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5338   -8.2345   13.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6989   -5.5329   11.8241 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5624   -6.9873    9.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9465   -5.4275   11.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7434   -6.8962    9.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6872   -5.1359    9.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0770    4.6556   15.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6035    1.9591   15.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5647    1.2756   13.6908 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0102    1.8228   13.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6916    0.6990   14.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0585    3.0053   12.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5545    6.2687   13.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2597    6.5297   14.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5336    6.7733   11.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8592    5.6540   12.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0779    2.7472   11.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1543    1.4372   12.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0688    1.4136    9.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6544    1.8693   10.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1889    3.3420    8.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7900    6.7070   10.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0606    5.8829    8.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1804    7.2176    8.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4138    6.8419    9.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4554    3.9182    9.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6137    3.0686    6.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1738    3.4160    5.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8832    5.3553    6.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2750    5.6670    6.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1862    4.0604    9.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4660    4.8592   10.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9342    3.1613   10.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0580    5.3449   13.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0445    4.0328   14.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7854    3.6628   12.9076 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7721    4.9368   16.8672 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4683    4.8256   16.3392 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4140    6.1013   15.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6745    3.1218   13.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1094    3.3657   15.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0943    4.7485   13.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1836    5.4163   12.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4537    6.2428   11.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8295    4.5760   11.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    5.0903    7.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3562    5.9829    8.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2549    1.2460   18.7738 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8194    0.7838   19.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3287    2.4944   19.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5382    9.2826    6.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0663    8.8292    5.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0732    9.7218    6.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6844    1.0999    7.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4611    1.2595    9.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7526   -3.4623    9.9797 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5652   -6.9629   10.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4624   -8.3599   10.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7511   -8.2131   12.9450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6713   -7.3987   15.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6618   -8.8435   14.7557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9246   -7.3323   15.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 65  1  0  0  0  0
  2  4  1  0  0  0  0
  2 62  2  0  0  0  0
  3  5  1  0  0  0  0
  3 61  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 66  1  0  0  0  0
  5  6  2  0  0  0  0
  5 60  1  0  0  0  0
  6 67  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 58  1  0  0  0  0
  7 68  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 56  1  0  0  0  0
  9 69  1  0  0  0  0
 10 11  1  0  0  0  0
 10 70  1  0  0  0  0
 11 71  1  0  0  0  0
 11 72  1  0  0  0  0
 12 14  1  0  0  0  0
 12 18  1  0  0  0  0
 12 13  1  0  0  0  0
 12 37  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 13 73  1  0  0  0  0
 14 16  1  0  0  0  0
 14 74  1  0  0  0  0
 14 75  1  0  0  0  0
 15 17  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 17  1  0  0  0  0
 16 76  1  0  0  0  0
 16 77  1  0  0  0  0
 17 36  1  0  0  0  0
 17 63  1  0  0  0  0
 18 22  1  0  0  0  0
 18 19  1  0  0  0  0
 18 78  1  0  0  0  0
 19 21  1  0  0  0  0
 19 24  1  0  0  0  0
 19 38  1  0  0  0  0
 20 21  1  0  0  0  0
 20 79  1  0  0  0  0
 20 80  1  0  0  0  0
 21 81  1  0  0  0  0
 21 82  1  0  0  0  0
 22 23  1  0  0  0  0
 22 83  1  0  0  0  0
 22 84  1  0  0  0  0
 23 25  1  0  0  0  0
 23 85  1  0  0  0  0
 23 86  1  0  0  0  0
 24 26  1  0  0  0  0
 24 25  1  0  0  0  0
 24 33  1  0  0  0  0
 25 28  1  0  0  0  0
 25 87  1  0  0  0  0
 26 27  1  0  0  0  0
 26 88  1  0  0  0  0
 26 89  1  0  0  0  0
 27 29  1  0  0  0  0
 27 90  1  0  0  0  0
 27 91  1  0  0  0  0
 28 30  1  0  0  0  0
 28 29  1  0  0  0  0
 28 92  1  0  0  0  0
 29 32  1  0  0  0  0
 29 39  1  0  0  0  0
 30 31  1  0  0  0  0
 30 47  1  0  0  0  0
 30 64  1  0  0  0  0
 31 32  1  0  0  0  0
 31 93  1  0  0  0  0
 31 94  1  0  0  0  0
 32 95  1  0  0  0  0
 32 96  1  0  0  0  0
 33 97  1  0  0  0  0
 33 98  1  0  0  0  0
 33 99  1  0  0  0  0
 34100  1  0  0  0  0
 34101  1  0  0  0  0
 34102  1  0  0  0  0
 35103  1  0  0  0  0
 35104  1  0  0  0  0
 35105  1  0  0  0  0
 36 40  1  0  0  0  0
 37106  1  0  0  0  0
 37107  1  0  0  0  0
 37108  1  0  0  0  0
 38109  1  0  0  0  0
 38110  1  0  0  0  0
 38111  1  0  0  0  0
 39 43  1  0  0  0  0
 39112  1  0  0  0  0
 39113  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42114  1  0  0  0  0
 42115  1  0  0  0  0
 42116  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46117  1  0  0  0  0
 46118  1  0  0  0  0
 46119  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  2  0  0  0  0
 48 50  1  0  0  0  0
 48120  1  0  0  0  0
 48121  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 51 53  1  0  0  0  0
 53 54  2  0  0  0  0
 53 55  1  0  0  0  0
 54 56  1  0  0  0  0
 54122  1  0  0  0  0
 55 57  2  0  0  0  0
 56 57  1  0  0  0  0
 58 59  1  0  0  0  0
 58123  1  0  0  0  0
 58124  1  0  0  0  0
 59125  1  0  0  0  0
 60126  1  0  0  0  0
 60127  1  0  0  0  0
 60128  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2022-M1370-s002-mod

>  <DOI>
10.3390/M1370

$$$$

File : molbank-2022-M1369-s002.mol

 20 20  0  0  0  0  0  0  0  0999 V2000
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0
 13 15  1  0
 11 12  2  0
 11 13  1  0
  6 11  1  0
 19 20  1  0
 18 20  1  0
 16 17  2  0
 16 18  1  0
  3 16  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  1  7  1  0
  2  8  1  0
  4  9  1  0
  5 10  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  5  11  12  13  14  15
M  SBL   1  1   5
M  SMT   1 CO2Et
M  SBV   1   5    0.0000   -0.8250
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  5  16  17  18  19  20
M  SBL   2  1  10
M  SMT   2 CO2Et
M  SBV   2  10    0.0000    0.8250
M  END
>  <MOL_ID>
molbank-2022-M1369-s002

>  <DOI>
10.3390/M1369

$$$$

File : molbank-2022-M1369-s002-mod.mol

 20 20  0  0  0  0  0  0  0  0999 V2000
    1.8589    1.8206    1.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2215    1.5318   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8463    1.8321   -1.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1137    2.4177   -1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7533    2.7017   -0.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1287    2.4009    1.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9215    1.3797    3.0139 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0110    0.9628    0.0073 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0471    2.8671   -3.0498 I   0  0  0  0  0  0  0  0  0  0  0  0
    4.9857    3.2710   -0.0433 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8110    2.7034    2.4575 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6506    3.7829    2.9911 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6117    1.7822    3.0281 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1132    0.9846    4.7715 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2501    2.1483    4.2798 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1640    1.5297   -2.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4423    2.3604   -3.0081 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3415    0.3323   -3.0850 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9616   -1.2992   -4.8525 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6394    0.1042   -4.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0
 13 15  1  0
 11 12  2  0
 11 13  1  0
  6 11  1  0
 19 20  1  0
 18 20  1  0
 16 17  2  0
 16 18  1  0
  3 16  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  1  7  1  0
  2  8  1  0
  4  9  1  0
  5 10  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  5  11  12  13  14  15
M  SBL   1  1   5
M  SMT   1 CO2Et
M  SBV   1   5    0.0000   -0.8250
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  5  16  17  18  19  20
M  SBL   2  1  10
M  SMT   2 CO2Et
M  SBV   2  10    0.0000    0.8250
M  END
>  <MOL_ID>
molbank-2022-M1369-s002-mod

>  <DOI>
10.3390/M1369

$$$$

File : molbank-2022-M1368-s002.mol

 33 37  0  0  0  0  0  0  0  0999 V2000
    1.9927   -0.4559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2010   -0.4559    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.4052   -1.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2302   -1.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6427   -0.4559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2302    0.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4052    0.2585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1503   -1.9550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8177   -2.4400    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4851   -1.9550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1677   -0.4559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7552    0.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0795    0.3103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4954    1.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3204    1.0189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7295    0.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3136   -0.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4886   -0.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5545    0.2986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9704    1.0111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9636   -0.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7886   -0.4237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1960   -1.1411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7886   -1.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9636   -1.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5562   -1.1411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5647    1.7294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9704    2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7953    2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2010    1.7294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7953    1.0111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1896    0.9599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7552   -1.1704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  1  2  0
  5  2  1  0
  3  8  2  0
  8  9  1  0
  9 10  1  0
 10  4  2  0
  1 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 20 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 20  1  0
 12 32  1  0
 11 33  1  0
M  END
>  <MOL_ID>
molbank-2022-M1368-s002

>  <DOI>
10.3390/M1368

$$$$

File : molbank-2022-M1368-s002-mod.mol

 33 37  0  0  0  0  0  0  0  0999 V2000
    0.1307    1.8378   -0.6459 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2296   -0.4165   -0.7587 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.2993    2.6109   -1.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5870    1.9178   -1.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6073    0.5549   -0.7379 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4585   -0.0469   -0.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900    0.5709   -0.3004 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4337    3.8597   -1.4939 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9225    4.1298   -1.8578 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5361    2.7306   -1.5616 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1952    2.4633   -0.5848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2600    1.7465   -0.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5893    2.3735   -0.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6965    1.6309    0.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9386    2.2215    0.3680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0941    3.5555    0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9956    4.2976   -0.4207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7492    3.7159   -0.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3542    4.1505    0.0623 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6295    5.1084    1.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3420    3.7889   -0.8584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6309    4.2915   -0.7303 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6042    3.9322   -1.6416 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2970    3.0734   -2.6812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0150    2.5716   -2.8121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0356    2.9306   -1.9071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7588    4.7267    2.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0307    5.6755    3.3380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1739    7.0045    2.9830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0454    7.3880    1.6605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7687    6.4450    0.6902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1376    0.7116    0.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3177    3.4981   -0.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  1  2  0
  5  2  1  0
  3  8  2  0
  8  9  1  0
  9 10  1  0
 10  4  2  0
  1 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 20 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 20  1  0
 12 32  1  0
 11 33  1  0
M  END
>  <MOL_ID>
molbank-2022-M1368-s002-mod

>  <DOI>
10.3390/M1368

$$$$

File : molbank-2022-M1367-s001.mol

 51 54  0  0  0  0  0  0  0  0999 V2000
   -3.8652    6.9778    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.4363    6.1528    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.4363    6.9778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1508    7.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0686    5.4722    0.0000 Mn  0  6  0  0  0  0  0  0  0  0  0  0
    2.6935    7.5588    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.1224    6.7338    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.1224    7.5588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4080    7.9713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2149    5.1453    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.7860    5.9703    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.7860    5.1453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    4.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8537    6.2326    0.0000 Mn  0  0  0  0  0  0  0  0  0  0  0  0
    2.9549    2.0310    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.3521    0.8126    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.7423    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4174    2.2978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6219    2.5165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6130    0.1118    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2551   -0.6315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6130   -1.3748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4174   -1.5584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0624   -1.0440    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.0228    0.4678    0.0000 Mn  0  0  0  0  0  0  0  0  0  0  0  0
   -4.3855    1.7666    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.9361    0.6108    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.5782    1.3541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9361    2.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7405    2.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3060    0.3716    0.0000 Mn  0  6  0  0  0  0  0  0  0  0  0  0
   -4.6348   -4.7612    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.2264   -6.1696    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.6430   -5.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430   -4.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2264   -4.1779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0514   -4.1779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7423   -6.4662    0.0000 Mn  0  6  0  0  0  0  0  0  0  0  0  0
    2.7181   -4.2387    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.1264   -5.6471    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.7098   -5.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7098   -4.2387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1264   -3.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3014   -3.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7265   -5.8021    0.0000 Mn  0  0  0  0  0  0  0  0  0  0  0  0
    2.5697   -7.3879    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.1613   -5.9796    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.5780   -6.5629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5780   -7.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1613   -7.9713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9863   -7.9713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  4  1  0
  4  1  1  0
  1  5  1  0
  2  5  1  0
  7  8  1  0
  8  9  1  0
  9  6  1  0
 11 12  1  0
 12 13  1  0
 13 10  1  0
  6 14  1  0
  7 14  1  0
 10 14  1  0
 11 14  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 15  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 15 25  1  0
 16 25  1  0
 20 25  1  0
 24 25  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 26  1  0
 26 31  1  0
 27 31  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 32  1  0
 32 38  1  0
 33 38  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 39  1  0
 39 45  1  0
 40 45  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 46  1  0
 46 45  1  0
 47 45  1  0
M  CHG  8   1   1   2   1   5  -2   6   1   7   1  10   1  11   1  14  -4
M  CHG  8  15   1  16   1  20   1  24   1  25  -4  26   1  27   1  31  -2
M  CHG  8  32   1  33   1  38  -2  39   1  40   1  45  -4  46   1  47   1
M  END
>  <MOL_ID>
molbank-2022-M1367-s001

>  <DOI>
10.3390/M1367

$$$$

File : molbank-2022-M1367-s001-mod.mol

 51 54  0  0  0  0  0  0  0  0999 V2000
   -3.8652    6.9778    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.4363    6.1528    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.4363    6.9778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1508    7.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0686    5.4722    0.0000 Mn  0  6  0  0  0  0  0  0  0  0  0  0
    2.6935    7.5588    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.1224    6.7338    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.1224    7.5588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4080    7.9713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2149    5.1453    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.7860    5.9703    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.7860    5.1453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    4.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8537    6.2326    0.0000 Mn  0  0  0  0  0  0  0  0  0  0  0  0
    2.9549    2.0310    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.3521    0.8126    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.7423    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4174    2.2978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6219    2.5165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6130    0.1118    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2551   -0.6315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6130   -1.3748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4174   -1.5584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0624   -1.0440    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.0228    0.4678    0.0000 Mn  0  0  0  0  0  0  0  0  0  0  0  0
   -4.3855    1.7666    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.9361    0.6108    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.5782    1.3541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9361    2.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7405    2.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3060    0.3716    0.0000 Mn  0  6  0  0  0  0  0  0  0  0  0  0
   -4.6348   -4.7612    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.2264   -6.1696    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.6430   -5.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430   -4.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2264   -4.1779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0514   -4.1779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7423   -6.4662    0.0000 Mn  0  6  0  0  0  0  0  0  0  0  0  0
    2.7181   -4.2387    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.1264   -5.6471    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.7098   -5.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7098   -4.2387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1264   -3.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3014   -3.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7265   -5.8021    0.0000 Mn  0  0  0  0  0  0  0  0  0  0  0  0
    2.5697   -7.3879    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.1613   -5.9796    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.5780   -6.5629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5780   -7.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1613   -7.9713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9863   -7.9713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  4  1  0
  4  1  1  0
  1  5  1  0
  2  5  1  0
  7  8  1  0
  8  9  1  0
  9  6  1  0
 11 12  1  0
 12 13  1  0
 13 10  1  0
  6 14  1  0
  7 14  1  0
 10 14  1  0
 11 14  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 15  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 15 25  1  0
 16 25  1  0
 20 25  1  0
 24 25  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 26  1  0
 26 31  1  0
 27 31  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 32  1  0
 32 38  1  0
 33 38  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 39  1  0
 39 45  1  0
 40 45  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 46  1  0
 46 45  1  0
 47 45  1  0
M  CHG  8   1   1   2   1   5  -2   6   1   7   1  10   1  11   1  14  -4
M  CHG  8  15   1  16   1  20   1  24   1  25  -4  26   1  27   1  31  -2
M  CHG  8  32   1  33   1  38  -2  39   1  40   1  45  -4  46   1  47   1
M  END
>  <MOL_ID>
molbank-2022-M1367-s001-mod

>  <DOI>
10.3390/M1367

$$$$

File : molbank-2022-M1366-s002.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C -0.714471 0.148930 0.000000 0
M  V30 2 P -0.000000 -0.263570 0.000000 0
M  V30 3 C 0.583363 0.319793 0.000000 0
M  V30 4 C 0.714471 -0.676070 0.000000 0
M  V30 5 Ni -0.412500 -0.978041 0.000000 0
M  V30 6 Br -0.000000 -1.692512 0.000000 0
M  V30 7 Br -1.126971 -1.390541 0.000000 0
M  V30 8 Br -1.237500 -0.978041 0.000000 0
M  V30 9 C 0.714471 -1.501070 0.000000 0
M  V30 10 C 1.428942 -1.913570 0.000000 0
M  V30 11 C 2.143413 -1.501070 0.000000 0
M  V30 12 C 2.143413 -0.676070 0.000000 0
M  V30 13 C 1.428942 -0.263570 0.000000 0
M  V30 14 C -0.714471 0.973930 0.000000 0
M  V30 15 C -1.428942 1.386430 0.000000 0
M  V30 16 C -2.143413 0.973930 0.000000 0
M  V30 17 C -2.143413 0.148930 0.000000 0
M  V30 18 C -1.428942 -0.263570 0.000000 0
M  V30 19 C 1.380252 0.533319 0.000000 0
M  V30 20 C 1.593777 1.330207 0.000000 0
M  V30 21 C 1.010415 1.913570 0.000000 0
M  V30 22 C 0.213526 1.700045 0.000000 0
M  V30 23 C -0.000000 0.903156 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 5 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 2 4 9
M  V30 9 1 9 10
M  V30 10 2 10 11
M  V30 11 1 11 12
M  V30 12 2 12 13
M  V30 13 1 13 4
M  V30 14 2 1 14
M  V30 15 1 14 15
M  V30 16 2 15 16
M  V30 17 1 16 17
M  V30 18 2 17 18
M  V30 19 1 18 1
M  V30 20 2 3 19
M  V30 21 1 19 20
M  V30 22 2 20 21
M  V30 23 1 21 22
M  V30 24 2 22 23
M  V30 25 1 23 3
M  V30 END BOND
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2022-M1366-s002

>  <DOI>
10.3390/M1366

$$$$

File : molbank-2022-M1366-s002-mod.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C  0.246187 1.484855 -1.102708 0
M  V30 2 P  0.002075 -0.004068 0.002017 0
M  V30 3 C  -1.226167 0.960474 1.030599 0
M  V30 4 C  -0.242036 -1.492991 1.106742 0
M  V30 5 Ni -0.802455 -1.363224 -2.007600 0
M  V30 6 Br 1.232473 -2.533282 -3.134918 0
M  V30 7 Br -2.507289 -3.163415 -1.211565 0
M  V30 8 Br -1.952189 0.222344 -3.723671 0
M  V30 9 C  0.852979 -2.130862 1.658974 0
M  V30 10 C  0.672529 -3.231533 2.475573 0
M  V30 11 C  -0.602961 -3.694065 2.740311 0
M  V30 12 C  -1.698024 -3.055643 2.188811 0
M  V30 13 C  -1.517794 -1.952339 1.375702 0
M  V30 14 C  0.869019 1.341379 -2.328429 0
M  V30 15 C  1.049513 2.442030 -3.145044 0
M  V30 16 C  0.606769 3.686085 -2.736142 0
M  V30 17 C  -0.016876 3.829403 -1.510816 0
M  V30 18 C  -0.201286 2.727973 -0.696105 0
M  V30 19 C  -2.461378 1.289032 0.504101 0
M  V30 20 C  -3.369302 2.002081 1.264434 0
M  V30 21 C  -3.042195 2.386184 2.551432 0
M  V30 22 C  -1.807331 2.056841 3.078253 0
M  V30 23 C  -0.901062 1.340040 2.319449 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 14 2 1 14
M  V30 19 1 18 1
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 20 2 3 19
M  V30 25 1 23 3
M  V30 8 2 4 9
M  V30 13 1 13 4
M  V30 5 1 5 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 9 1 9 10
M  V30 10 2 10 11
M  V30 11 1 11 12
M  V30 12 2 12 13
M  V30 15 1 14 15
M  V30 16 2 15 16
M  V30 17 1 16 17
M  V30 18 2 17 18
M  V30 21 1 19 20
M  V30 22 2 20 21
M  V30 23 1 21 22
M  V30 24 2 22 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2022-M1366-s002-mod

>  <DOI>
10.3390/M1366

$$$$

File : molbank-2022-M1365-s002.mol

 22 24  0  0  0  0  0  0  0  0999 V2000
    0.0012   -0.6173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0012   -1.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7157   -1.8548    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4302   -1.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4302   -0.6173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7157   -0.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7132   -0.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4277   -0.6173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4277   -1.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7132   -1.8548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1422   -0.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8566   -0.6173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8566   -1.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1422   -1.8548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7132    0.6202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7157    0.6202    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1447   -1.8548    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4277    1.0327    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.4277    1.8548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1397    0.6216    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1447   -0.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8566    0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  2  0
 18 20  1  0
 15 18  1  0
 21 22  3  0
  5 21  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  1  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  2  1  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  7 15  1  0
  6 16  1  0
  4 17  1  0
M  CHG  2  18   1  20  -1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  18  19  20
M  SBL   1  1   3
M  SMT   1 ^NO2
M  SBV   1   3    0.7145   -0.4125
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  21  22
M  SBL   2  1   5
M  SMT   2 CN
M  SBV   2   5   -0.7145   -0.4125
M  END
>  <MOL_ID>
molbank-2022-M1365-s002

>  <DOI>
10.3390/M1365

$$$$

File : molbank-2022-M1365-s002-mod.mol

 22 24  0  0  0  0  0  0  0  0999 V2000
    3.5994    3.1131   -0.4479 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5202    1.7310   -0.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5519    0.9895   -0.8314 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6860    1.5228   -1.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8448    2.9183   -1.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7698    3.7311   -0.8792 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4404    3.9609   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1707    3.1538    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2131    1.7695   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3938    1.1069   -0.0198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0491    3.8067    0.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2256    3.0823    0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1869    1.7000    0.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0270    1.0437    0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7146    4.4894    1.4078 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8756    5.1134   -0.9019 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7252    0.7010   -1.6494 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7442    3.3697    2.3521 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.4258    2.3891    2.1128 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0871    3.4195    3.3764 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.0720    3.5019   -1.7435 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0455    3.9649   -2.1018 N   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  2  0
 18 20  1  0
 15 18  1  0
 21 22  3  0
  5 21  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  1  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  2  1  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  7 15  1  0
  6 16  1  0
  4 17  1  0
M  CHG  2  18   1  20  -1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  18  19  20
M  SBL   1  1   3
M  SMT   1 ^NO2
M  SBV   1   3    0.7145   -0.4125
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  21  22
M  SBL   2  1   5
M  SMT   2 CN
M  SBV   2   5   -0.7145   -0.4125
M  END
>  <MOL_ID>
molbank-2022-M1365-s002-mod

>  <DOI>
10.3390/M1365

$$$$

File : molbank-2022-M1364-s007.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 36 2 0 0
M  V30 BEGIN ATOM
M  V30 1 C -2.872550 0.825000 0.000000 0
M  V30 2 C -2.872550 -0.000000 0.000000 0
M  V30 3 C -2.158078 -0.412501 0.000000 0
M  V30 4 C -1.443606 -0.000000 0.000000 0
M  V30 5 C -1.443606 0.825000 0.000000 0
M  V30 6 C -2.158078 1.237501 0.000000 0
M  V30 7 N -0.729135 -0.412501 0.000000 0
M  V30 8 C -0.014664 -0.000000 0.000000 0
M  V30 9 C -0.014664 0.825000 0.000000 0
M  V30 10 C -0.729135 1.237501 0.000000 0
M  V30 11 N 0.699809 -0.412501 0.000000 0
M  V30 12 C -0.729135 2.062502 0.000000 0
M  V30 13 O -2.158078 2.062502 0.000000 0
M  V30 14 C -3.587021 -0.412501 0.000000 0
M  V30 15 C -2.158078 0.412501 0.000000 0
M  V30 16 C -0.729135 -1.237502 0.000000 0
M  V30 17 C -1.443606 -1.650002 0.000000 0
M  V30 18 C -1.443606 -2.475002 0.000000 0
M  V30 19 C -0.729135 -2.887503 0.000000 0
M  V30 20 C -0.014663 -2.475002 0.000000 0
M  V30 21 C -0.014663 -1.650002 0.000000 0
M  V30 22 C -0.014663 2.475002 0.000000 0
M  V30 23 C -0.014663 3.300003 0.000000 0
M  V30 24 C -0.729135 3.712503 0.000000 0
M  V30 25 C -1.443606 3.300003 0.000000 0
M  V30 26 C -1.443606 2.475002 0.000000 0
M  V30 27 C 1.414280 -0.000000 0.000000 0
M  V30 28 C -0.729135 -3.712503 0.000000 0
M  V30 29 O 2.211169 -0.213526 0.000000 0
M  V30 30 C 3.587021 0.155132 0.000000 0
M  V30 31 C 2.792672 0.367978 0.000000 0
M  V30 32 C 0.699809 1.237502 0.000000 0
M  V30 33 N 1.412001 1.648687 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 3 4
M  V30 4 2 4 5
M  V30 5 1 5 6
M  V30 6 1 6 1
M  V30 7 1 4 7
M  V30 8 1 7 8
M  V30 9 2 8 9
M  V30 10 1 9 10
M  V30 11 1 10 5
M  V30 12 1 8 11
M  V30 13 1 10 12
M  V30 14 2 6 13
M  V30 15 1 2 14
M  V30 16 1 2 15
M  V30 17 1 7 16
M  V30 18 2 16 17
M  V30 19 1 17 18
M  V30 20 2 18 19
M  V30 21 1 19 20
M  V30 22 2 20 21
M  V30 23 1 21 16
M  V30 24 2 12 22
M  V30 25 1 22 23
M  V30 26 2 23 24
M  V30 27 1 24 25
M  V30 28 2 25 26
M  V30 29 1 26 12
M  V30 30 2 11 27
M  V30 31 1 19 28
M  V30 32 1 30 31
M  V30 33 1 29 31
M  V30 34 1 27 29
M  V30 35 3 32 33
M  V30 36 1 9 32
M  V30 END BOND
M  V30 BEGIN SGROUP
M  V30 1 SUP 1 ATOMS=(3 29 30 31) XBONDS=(1 34) LABEL=OEt CSTATE=(4 34 -
M  V30 -0.796889 0.213525 0)
M  V30 2 SUP 2 ATOMS=(2 32 33) XBONDS=(1 36) LABEL=CN CSTATE=(4 36 -0.714473 -
M  V30 -0.412501 0)
M  V30 END SGROUP
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2022-M1364-s007

>  <DOI>
10.3390/M1364

$$$$

File : molbank-2022-M1364-s007-mod.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 36 2 0 0
M  V30 BEGIN ATOM
M  V30 1 C -2.872550 0.825000 0.000000 0
M  V30 2 C -2.872550 -0.000000 0.000000 0
M  V30 3 C -2.158078 -0.412501 0.000000 0
M  V30 4 C -1.443606 -0.000000 0.000000 0
M  V30 5 C -1.443606 0.825000 0.000000 0
M  V30 6 C -2.158078 1.237501 0.000000 0
M  V30 7 N -0.729135 -0.412501 0.000000 0
M  V30 8 C -0.014664 -0.000000 0.000000 0
M  V30 9 C -0.014664 0.825000 0.000000 0
M  V30 10 C -0.729135 1.237501 0.000000 0
M  V30 11 N 0.699809 -0.412501 0.000000 0
M  V30 12 C -0.729135 2.062502 0.000000 0
M  V30 13 O -2.158078 2.062502 0.000000 0
M  V30 14 C -3.587021 -0.412501 0.000000 0
M  V30 15 C -2.158078 0.412501 0.000000 0
M  V30 16 C -0.729135 -1.237502 0.000000 0
M  V30 17 C -1.443606 -1.650002 0.000000 0
M  V30 18 C -1.443606 -2.475002 0.000000 0
M  V30 19 C -0.729135 -2.887503 0.000000 0
M  V30 20 C -0.014663 -2.475002 0.000000 0
M  V30 21 C -0.014663 -1.650002 0.000000 0
M  V30 22 C -0.014663 2.475002 0.000000 0
M  V30 23 C -0.014663 3.300003 0.000000 0
M  V30 24 C -0.729135 3.712503 0.000000 0
M  V30 25 C -1.443606 3.300003 0.000000 0
M  V30 26 C -1.443606 2.475002 0.000000 0
M  V30 27 C 1.414280 -0.000000 0.000000 0
M  V30 28 C -0.729135 -3.712503 0.000000 0
M  V30 29 O 2.211169 -0.213526 0.000000 0
M  V30 30 C 3.587021 0.155132 0.000000 0
M  V30 31 C 2.792672 0.367978 0.000000 0
M  V30 32 C 0.699809 1.237502 0.000000 0
M  V30 33 N 1.412001 1.648687 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 3 4
M  V30 4 2 4 5
M  V30 5 1 5 6
M  V30 6 1 6 1
M  V30 7 1 4 7
M  V30 8 1 7 8
M  V30 9 2 8 9
M  V30 10 1 9 10
M  V30 11 1 10 5
M  V30 12 1 8 11
M  V30 13 1 10 12
M  V30 14 2 6 13
M  V30 15 1 2 14
M  V30 16 1 2 15
M  V30 17 1 7 16
M  V30 18 2 16 17
M  V30 19 1 17 18
M  V30 20 2 18 19
M  V30 21 1 19 20
M  V30 22 2 20 21
M  V30 23 1 21 16
M  V30 24 2 12 22
M  V30 25 1 22 23
M  V30 26 2 23 24
M  V30 27 1 24 25
M  V30 28 2 25 26
M  V30 29 1 26 12
M  V30 30 2 11 27
M  V30 31 1 19 28
M  V30 32 1 30 31
M  V30 33 1 29 31
M  V30 34 1 27 29
M  V30 35 3 32 33
M  V30 36 1 9 32
M  V30 END BOND
M  V30 BEGIN SGROUP
M  V30 1 SUP 1 ATOMS=(3 29 30 31) XBONDS=(1 34) LABEL=OEt CSTATE=(4 34 -
M  V30 -0.796889 0.213525 0)
M  V30 2 SUP 2 ATOMS=(2 32 33) XBONDS=(1 36) LABEL=CN CSTATE=(4 36 -0.714473 -
M  V30 -0.412501 0)
M  V30 END SGROUP
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2022-M1364-s007-mod

>  <DOI>
10.3390/M1364

$$$$

File : molbank-2022-M1364-s006.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 36 2 0 0
M  V30 BEGIN ATOM
M  V30 1 C -2.872549 0.825000 0.000000 0
M  V30 2 C -2.872549 0.000000 0.000000 0
M  V30 3 C -2.158077 -0.412501 0.000000 0
M  V30 4 C -1.443606 0.000000 0.000000 0
M  V30 5 C -1.443606 0.825000 0.000000 0
M  V30 6 C -2.158077 1.237501 0.000000 0
M  V30 7 N -0.729134 -0.412501 0.000000 0
M  V30 8 C -0.014664 0.000000 0.000000 0
M  V30 9 C -0.014664 0.825000 0.000000 0
M  V30 10 C -0.729134 1.237501 0.000000 0
M  V30 11 N 0.699809 -0.412501 0.000000 0
M  V30 12 C -0.729134 2.062501 0.000000 0
M  V30 13 O -2.158077 2.062501 0.000000 0
M  V30 14 C -3.587020 -0.412501 0.000000 0
M  V30 15 C -2.158077 0.412501 0.000000 0
M  V30 16 C -0.729134 -1.237501 0.000000 0
M  V30 17 C -1.443606 -1.650001 0.000000 0
M  V30 18 C -1.443606 -2.475001 0.000000 0
M  V30 19 C -0.729134 -2.887503 0.000000 0
M  V30 20 C -0.014663 -2.475001 0.000000 0
M  V30 21 C -0.014663 -1.650001 0.000000 0
M  V30 22 C -0.014663 2.475002 0.000000 0
M  V30 23 C -0.014663 3.300002 0.000000 0
M  V30 24 C -0.729134 3.712503 0.000000 0
M  V30 25 C -1.443606 3.300002 0.000000 0
M  V30 26 C -1.443606 2.475002 0.000000 0
M  V30 27 C 1.414280 0.000000 0.000000 0
M  V30 28 Br -0.729134 -3.712503 0.000000 0
M  V30 29 O 2.211169 -0.213526 0.000000 0
M  V30 30 C 3.587020 0.155132 0.000000 0
M  V30 31 C 2.792671 0.367978 0.000000 0
M  V30 32 C 0.699809 1.237502 0.000000 0
M  V30 33 N 1.412001 1.648687 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 3 4
M  V30 4 2 4 5
M  V30 5 1 5 6
M  V30 6 1 6 1
M  V30 7 1 4 7
M  V30 8 1 7 8
M  V30 9 2 8 9
M  V30 10 1 9 10
M  V30 11 1 10 5
M  V30 12 1 8 11
M  V30 13 1 10 12
M  V30 14 2 6 13
M  V30 15 1 2 14
M  V30 16 1 2 15
M  V30 17 1 7 16
M  V30 18 2 16 17
M  V30 19 1 17 18
M  V30 20 2 18 19
M  V30 21 1 19 20
M  V30 22 2 20 21
M  V30 23 1 21 16
M  V30 24 2 12 22
M  V30 25 1 22 23
M  V30 26 2 23 24
M  V30 27 1 24 25
M  V30 28 2 25 26
M  V30 29 1 26 12
M  V30 30 2 11 27
M  V30 31 1 19 28
M  V30 32 1 30 31
M  V30 33 1 29 31
M  V30 34 1 27 29
M  V30 35 3 32 33
M  V30 36 1 9 32
M  V30 END BOND
M  V30 BEGIN SGROUP
M  V30 1 SUP 1 ATOMS=(3 29 30 31) XBONDS=(1 34) LABEL=OEt CSTATE=(4 34 -
M  V30 -0.796889 0.213526 0)
M  V30 2 SUP 2 ATOMS=(2 32 33) XBONDS=(1 36) LABEL=CN CSTATE=(4 36 -0.714472 -
M  V30 -0.412501 0)
M  V30 END SGROUP
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2022-M1364-s006

>  <DOI>
10.3390/M1364

$$$$

File : molbank-2022-M1364-s006-mod.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 36 2 0 0
M  V30 BEGIN ATOM
M  V30 1 C -2.872549 0.825000 0.000000 0
M  V30 2 C -2.872549 0.000000 0.000000 0
M  V30 3 C -2.158077 -0.412501 0.000000 0
M  V30 4 C -1.443606 0.000000 0.000000 0
M  V30 5 C -1.443606 0.825000 0.000000 0
M  V30 6 C -2.158077 1.237501 0.000000 0
M  V30 7 N -0.729134 -0.412501 0.000000 0
M  V30 8 C -0.014664 0.000000 0.000000 0
M  V30 9 C -0.014664 0.825000 0.000000 0
M  V30 10 C -0.729134 1.237501 0.000000 0
M  V30 11 N 0.699809 -0.412501 0.000000 0
M  V30 12 C -0.729134 2.062501 0.000000 0
M  V30 13 O -2.158077 2.062501 0.000000 0
M  V30 14 C -3.587020 -0.412501 0.000000 0
M  V30 15 C -2.158077 0.412501 0.000000 0
M  V30 16 C -0.729134 -1.237501 0.000000 0
M  V30 17 C -1.443606 -1.650001 0.000000 0
M  V30 18 C -1.443606 -2.475001 0.000000 0
M  V30 19 C -0.729134 -2.887503 0.000000 0
M  V30 20 C -0.014663 -2.475001 0.000000 0
M  V30 21 C -0.014663 -1.650001 0.000000 0
M  V30 22 C -0.014663 2.475002 0.000000 0
M  V30 23 C -0.014663 3.300002 0.000000 0
M  V30 24 C -0.729134 3.712503 0.000000 0
M  V30 25 C -1.443606 3.300002 0.000000 0
M  V30 26 C -1.443606 2.475002 0.000000 0
M  V30 27 C 1.414280 0.000000 0.000000 0
M  V30 28 Br -0.729134 -3.712503 0.000000 0
M  V30 29 O 2.211169 -0.213526 0.000000 0
M  V30 30 C 3.587020 0.155132 0.000000 0
M  V30 31 C 2.792671 0.367978 0.000000 0
M  V30 32 C 0.699809 1.237502 0.000000 0
M  V30 33 N 1.412001 1.648687 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 3 4
M  V30 4 2 4 5
M  V30 5 1 5 6
M  V30 6 1 6 1
M  V30 7 1 4 7
M  V30 8 1 7 8
M  V30 9 2 8 9
M  V30 10 1 9 10
M  V30 11 1 10 5
M  V30 12 1 8 11
M  V30 13 1 10 12
M  V30 14 2 6 13
M  V30 15 1 2 14
M  V30 16 1 2 15
M  V30 17 1 7 16
M  V30 18 2 16 17
M  V30 19 1 17 18
M  V30 20 2 18 19
M  V30 21 1 19 20
M  V30 22 2 20 21
M  V30 23 1 21 16
M  V30 24 2 12 22
M  V30 25 1 22 23
M  V30 26 2 23 24
M  V30 27 1 24 25
M  V30 28 2 25 26
M  V30 29 1 26 12
M  V30 30 2 11 27
M  V30 31 1 19 28
M  V30 32 1 30 31
M  V30 33 1 29 31
M  V30 34 1 27 29
M  V30 35 3 32 33
M  V30 36 1 9 32
M  V30 END BOND
M  V30 BEGIN SGROUP
M  V30 1 SUP 1 ATOMS=(3 29 30 31) XBONDS=(1 34) LABEL=OEt CSTATE=(4 34 -
M  V30 -0.796889 0.213526 0)
M  V30 2 SUP 2 ATOMS=(2 32 33) XBONDS=(1 36) LABEL=CN CSTATE=(4 36 -0.714472 -
M  V30 -0.412501 0)
M  V30 END SGROUP
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2022-M1364-s006-mod

>  <DOI>
10.3390/M1364

$$$$

File : molbank-2022-M1364-s005.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 35 2 0 0
M  V30 BEGIN ATOM
M  V30 1 C -2.872549 0.412500 0.000000 0
M  V30 2 C -2.872549 -0.412500 0.000000 0
M  V30 3 C -2.158077 -0.825001 0.000000 0
M  V30 4 C -1.443606 -0.412500 0.000000 0
M  V30 5 C -1.443606 0.412500 0.000000 0
M  V30 6 C -2.158077 0.825001 0.000000 0
M  V30 7 N -0.729134 -0.825001 0.000000 0
M  V30 8 C -0.014664 -0.412500 0.000000 0
M  V30 9 C -0.014664 0.412500 0.000000 0
M  V30 10 C -0.729134 0.825001 0.000000 0
M  V30 11 N 0.699809 -0.825001 0.000000 0
M  V30 12 C -0.729134 1.650001 0.000000 0
M  V30 13 O -2.158077 1.650001 0.000000 0
M  V30 14 C -3.587020 -0.825001 0.000000 0
M  V30 15 C -2.158077 0.000000 0.000000 0
M  V30 16 C -0.729134 -1.650001 0.000000 0
M  V30 17 C -1.443606 -2.062501 0.000000 0
M  V30 18 C -1.443606 -2.887501 0.000000 0
M  V30 19 C -0.729134 -3.300003 0.000000 0
M  V30 20 C -0.014663 -2.887501 0.000000 0
M  V30 21 C -0.014663 -2.062501 0.000000 0
M  V30 22 C -0.014663 2.062501 0.000000 0
M  V30 23 C -0.014663 2.887502 0.000000 0
M  V30 24 C -0.729134 3.300003 0.000000 0
M  V30 25 C -1.443606 2.887502 0.000000 0
M  V30 26 C -1.443606 2.062501 0.000000 0
M  V30 27 C 1.414280 -0.412500 0.000000 0
M  V30 28 O 2.211169 -0.626027 0.000000 0
M  V30 29 C 3.587020 -0.257368 0.000000 0
M  V30 30 C 2.792671 -0.044523 0.000000 0
M  V30 31 C 0.699809 0.825002 0.000000 0
M  V30 32 N 1.412001 1.236186 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 3 4
M  V30 4 2 4 5
M  V30 5 1 5 6
M  V30 6 1 6 1
M  V30 7 1 4 7
M  V30 8 1 7 8
M  V30 9 2 8 9
M  V30 10 1 9 10
M  V30 11 1 10 5
M  V30 12 1 8 11
M  V30 13 1 10 12
M  V30 14 2 6 13
M  V30 15 1 2 14
M  V30 16 1 2 15
M  V30 17 1 7 16
M  V30 18 2 16 17
M  V30 19 1 17 18
M  V30 20 2 18 19
M  V30 21 1 19 20
M  V30 22 2 20 21
M  V30 23 1 21 16
M  V30 24 2 12 22
M  V30 25 1 22 23
M  V30 26 2 23 24
M  V30 27 1 24 25
M  V30 28 2 25 26
M  V30 29 1 26 12
M  V30 30 2 11 27
M  V30 31 1 29 30
M  V30 32 1 28 30
M  V30 33 1 27 28
M  V30 34 3 31 32
M  V30 35 1 9 31
M  V30 END BOND
M  V30 BEGIN SGROUP
M  V30 1 SUP 1 ATOMS=(3 28 29 30) XBONDS=(1 33) LABEL=OEt CSTATE=(4 33 -
M  V30 -0.796889 0.213527 0)
M  V30 2 SUP 2 ATOMS=(2 31 32) XBONDS=(1 35) LABEL=CN CSTATE=(4 35 -0.714472 -
M  V30 -0.412501 0)
M  V30 END SGROUP
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2022-M1364-s005

>  <DOI>
10.3390/M1364

$$$$

File : molbank-2022-M1364-s005-mod.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 35 2 0 0
M  V30 BEGIN ATOM
M  V30 1 C -2.872549 0.412500 0.000000 0
M  V30 2 C -2.872549 -0.412500 0.000000 0
M  V30 3 C -2.158077 -0.825001 0.000000 0
M  V30 4 C -1.443606 -0.412500 0.000000 0
M  V30 5 C -1.443606 0.412500 0.000000 0
M  V30 6 C -2.158077 0.825001 0.000000 0
M  V30 7 N -0.729134 -0.825001 0.000000 0
M  V30 8 C -0.014664 -0.412500 0.000000 0
M  V30 9 C -0.014664 0.412500 0.000000 0
M  V30 10 C -0.729134 0.825001 0.000000 0
M  V30 11 N 0.699809 -0.825001 0.000000 0
M  V30 12 C -0.729134 1.650001 0.000000 0
M  V30 13 O -2.158077 1.650001 0.000000 0
M  V30 14 C -3.587020 -0.825001 0.000000 0
M  V30 15 C -2.158077 0.000000 0.000000 0
M  V30 16 C -0.729134 -1.650001 0.000000 0
M  V30 17 C -1.443606 -2.062501 0.000000 0
M  V30 18 C -1.443606 -2.887501 0.000000 0
M  V30 19 C -0.729134 -3.300003 0.000000 0
M  V30 20 C -0.014663 -2.887501 0.000000 0
M  V30 21 C -0.014663 -2.062501 0.000000 0
M  V30 22 C -0.014663 2.062501 0.000000 0
M  V30 23 C -0.014663 2.887502 0.000000 0
M  V30 24 C -0.729134 3.300003 0.000000 0
M  V30 25 C -1.443606 2.887502 0.000000 0
M  V30 26 C -1.443606 2.062501 0.000000 0
M  V30 27 C 1.414280 -0.412500 0.000000 0
M  V30 28 O 2.211169 -0.626027 0.000000 0
M  V30 29 C 3.587020 -0.257368 0.000000 0
M  V30 30 C 2.792671 -0.044523 0.000000 0
M  V30 31 C 0.699809 0.825002 0.000000 0
M  V30 32 N 1.412001 1.236186 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 3 4
M  V30 4 2 4 5
M  V30 5 1 5 6
M  V30 6 1 6 1
M  V30 7 1 4 7
M  V30 8 1 7 8
M  V30 9 2 8 9
M  V30 10 1 9 10
M  V30 11 1 10 5
M  V30 12 1 8 11
M  V30 13 1 10 12
M  V30 14 2 6 13
M  V30 15 1 2 14
M  V30 16 1 2 15
M  V30 17 1 7 16
M  V30 18 2 16 17
M  V30 19 1 17 18
M  V30 20 2 18 19
M  V30 21 1 19 20
M  V30 22 2 20 21
M  V30 23 1 21 16
M  V30 24 2 12 22
M  V30 25 1 22 23
M  V30 26 2 23 24
M  V30 27 1 24 25
M  V30 28 2 25 26
M  V30 29 1 26 12
M  V30 30 2 11 27
M  V30 31 1 29 30
M  V30 32 1 28 30
M  V30 33 1 27 28
M  V30 34 3 31 32
M  V30 35 1 9 31
M  V30 END BOND
M  V30 BEGIN SGROUP
M  V30 1 SUP 1 ATOMS=(3 28 29 30) XBONDS=(1 33) LABEL=OEt CSTATE=(4 33 -
M  V30 -0.796889 0.213527 0)
M  V30 2 SUP 2 ATOMS=(2 31 32) XBONDS=(1 35) LABEL=CN CSTATE=(4 35 -0.714472 -
M  V30 -0.412501 0)
M  V30 END SGROUP
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2022-M1364-s005-mod

>  <DOI>
10.3390/M1364

$$$$

File : molbank-2022-M1364-s004.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 36 2 0 0
M  V30 BEGIN ATOM
M  V30 1 C -2.872548 0.412500 0.000000 0
M  V30 2 C -2.872548 -0.412500 0.000000 0
M  V30 3 C -2.158076 -0.825000 0.000000 0
M  V30 4 C -1.443605 -0.412500 0.000000 0
M  V30 5 C -1.443605 0.412500 0.000000 0
M  V30 6 C -2.158076 0.825000 0.000000 0
M  V30 7 N -0.729134 -0.825000 0.000000 0
M  V30 8 C -0.014663 -0.412500 0.000000 0
M  V30 9 C -0.014663 0.412500 0.000000 0
M  V30 10 C -0.729134 0.825000 0.000000 0
M  V30 11 N 0.699808 -0.825000 0.000000 0
M  V30 12 C -0.729134 1.650000 0.000000 0
M  V30 13 O -2.158076 1.650000 0.000000 0
M  V30 14 C -3.587019 -0.825000 0.000000 0
M  V30 15 C -2.158076 -0.000000 0.000000 0
M  V30 16 C -0.729134 -1.650000 0.000000 0
M  V30 17 C -1.443605 -2.062501 0.000000 0
M  V30 18 C -1.443605 -2.887501 0.000000 0
M  V30 19 C -0.729134 -3.300001 0.000000 0
M  V30 20 C -0.014662 -2.887501 0.000000 0
M  V30 21 C -0.014662 -2.062501 0.000000 0
M  V30 22 C -0.014662 2.062501 0.000000 0
M  V30 23 C -0.014662 2.887501 0.000000 0
M  V30 24 C -0.729134 3.300001 0.000000 0
M  V30 25 C -1.443605 2.887501 0.000000 0
M  V30 26 C -1.443605 2.062501 0.000000 0
M  V30 27 F 0.699808 1.650000 0.000000 0
M  V30 28 C 1.414279 -0.412500 0.000000 0
M  V30 29 C 0.699808 0.825001 0.000000 0
M  V30 30 N 1.412000 1.236186 0.000000 0
M  V30 31 O 2.211168 -0.626026 0.000000 0
M  V30 32 C 3.587019 -0.257368 0.000000 0
M  V30 33 C 2.792671 -0.044524 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 3 4
M  V30 4 2 4 5
M  V30 5 1 5 6
M  V30 6 1 6 1
M  V30 7 1 4 7
M  V30 8 1 7 8
M  V30 9 2 8 9
M  V30 10 1 9 10
M  V30 11 1 10 5
M  V30 12 1 8 11
M  V30 13 1 10 12
M  V30 14 2 6 13
M  V30 15 1 2 14
M  V30 16 1 2 15
M  V30 17 1 7 16
M  V30 18 2 16 17
M  V30 19 1 17 18
M  V30 20 2 18 19
M  V30 21 1 19 20
M  V30 22 2 20 21
M  V30 23 1 21 16
M  V30 24 2 12 22
M  V30 25 1 22 23
M  V30 26 2 23 24
M  V30 27 1 24 25
M  V30 28 2 25 26
M  V30 29 1 26 12
M  V30 30 1 22 27
M  V30 31 2 11 28
M  V30 32 3 29 30
M  V30 33 1 9 29
M  V30 34 1 32 33
M  V30 35 1 31 33
M  V30 36 1 28 31
M  V30 END BOND
M  V30 BEGIN SGROUP
M  V30 1 SUP 1 ATOMS=(2 29 30) XBONDS=(1 33) LABEL=CN CSTATE=(4 33 -0.714472 -
M  V30 -0.412501 0)
M  V30 2 SUP 2 ATOMS=(3 31 32 33) XBONDS=(1 36) LABEL=OEt CSTATE=(4 36 -
M  V30 -0.796889 0.213526 0)
M  V30 END SGROUP
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2022-M1364-s004

>  <DOI>
10.3390/M1364

$$$$

File : molbank-2022-M1364-s004-mod.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 36 2 0 0
M  V30 BEGIN ATOM
M  V30 1 C -2.872548 0.412500 0.000000 0
M  V30 2 C -2.872548 -0.412500 0.000000 0
M  V30 3 C -2.158076 -0.825000 0.000000 0
M  V30 4 C -1.443605 -0.412500 0.000000 0
M  V30 5 C -1.443605 0.412500 0.000000 0
M  V30 6 C -2.158076 0.825000 0.000000 0
M  V30 7 N -0.729134 -0.825000 0.000000 0
M  V30 8 C -0.014663 -0.412500 0.000000 0
M  V30 9 C -0.014663 0.412500 0.000000 0
M  V30 10 C -0.729134 0.825000 0.000000 0
M  V30 11 N 0.699808 -0.825000 0.000000 0
M  V30 12 C -0.729134 1.650000 0.000000 0
M  V30 13 O -2.158076 1.650000 0.000000 0
M  V30 14 C -3.587019 -0.825000 0.000000 0
M  V30 15 C -2.158076 -0.000000 0.000000 0
M  V30 16 C -0.729134 -1.650000 0.000000 0
M  V30 17 C -1.443605 -2.062501 0.000000 0
M  V30 18 C -1.443605 -2.887501 0.000000 0
M  V30 19 C -0.729134 -3.300001 0.000000 0
M  V30 20 C -0.014662 -2.887501 0.000000 0
M  V30 21 C -0.014662 -2.062501 0.000000 0
M  V30 22 C -0.014662 2.062501 0.000000 0
M  V30 23 C -0.014662 2.887501 0.000000 0
M  V30 24 C -0.729134 3.300001 0.000000 0
M  V30 25 C -1.443605 2.887501 0.000000 0
M  V30 26 C -1.443605 2.062501 0.000000 0
M  V30 27 F 0.699808 1.650000 0.000000 0
M  V30 28 C 1.414279 -0.412500 0.000000 0
M  V30 29 C 0.699808 0.825001 0.000000 0
M  V30 30 N 1.412000 1.236186 0.000000 0
M  V30 31 O 2.211168 -0.626026 0.000000 0
M  V30 32 C 3.587019 -0.257368 0.000000 0
M  V30 33 C 2.792671 -0.044524 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 3 4
M  V30 4 2 4 5
M  V30 5 1 5 6
M  V30 6 1 6 1
M  V30 7 1 4 7
M  V30 8 1 7 8
M  V30 9 2 8 9
M  V30 10 1 9 10
M  V30 11 1 10 5
M  V30 12 1 8 11
M  V30 13 1 10 12
M  V30 14 2 6 13
M  V30 15 1 2 14
M  V30 16 1 2 15
M  V30 17 1 7 16
M  V30 18 2 16 17
M  V30 19 1 17 18
M  V30 20 2 18 19
M  V30 21 1 19 20
M  V30 22 2 20 21
M  V30 23 1 21 16
M  V30 24 2 12 22
M  V30 25 1 22 23
M  V30 26 2 23 24
M  V30 27 1 24 25
M  V30 28 2 25 26
M  V30 29 1 26 12
M  V30 30 1 22 27
M  V30 31 2 11 28
M  V30 32 3 29 30
M  V30 33 1 9 29
M  V30 34 1 32 33
M  V30 35 1 31 33
M  V30 36 1 28 31
M  V30 END BOND
M  V30 BEGIN SGROUP
M  V30 1 SUP 1 ATOMS=(2 29 30) XBONDS=(1 33) LABEL=CN CSTATE=(4 33 -0.714472 -
M  V30 -0.412501 0)
M  V30 2 SUP 2 ATOMS=(3 31 32 33) XBONDS=(1 36) LABEL=OEt CSTATE=(4 36 -
M  V30 -0.796889 0.213526 0)
M  V30 END SGROUP
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2022-M1364-s004-mod

>  <DOI>
10.3390/M1364

$$$$

File : molbank-2022-M1364-s003.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 38 2 0 0
M  V30 BEGIN ATOM
M  V30 1 C -2.855606 -1.215626 0.000000 0
M  V30 2 C -2.855606 -2.040626 0.000000 0
M  V30 3 C -2.141134 -2.453126 0.000000 0
M  V30 4 C -1.426664 -2.040626 0.000000 0
M  V30 5 C -1.426664 -1.215626 0.000000 0
M  V30 6 C -2.141134 -0.803125 0.000000 0
M  V30 7 O -0.712193 -2.453126 0.000000 0
M  V30 8 C 0.002279 -2.040626 0.000000 0
M  V30 9 C 0.002279 -1.215626 0.000000 0
M  V30 10 C -0.712193 -0.803125 0.000000 0
M  V30 11 N 0.716750 -2.453126 0.000000 0
M  V30 12 C -0.712193 0.803125 0.000000 0
M  V30 13 O -2.141134 0.021875 0.000000 0
M  V30 14 C -3.570077 -2.453126 0.000000 0
M  V30 15 C -2.141134 -1.628125 0.000000 0
M  V30 16 C 1.431221 -2.040626 0.000000 0
M  V30 17 C 0.002279 1.215626 0.000000 0
M  V30 18 C 0.002279 2.040626 0.000000 0
M  V30 19 C -0.712193 2.453126 0.000000 0
M  V30 20 C -1.426664 2.040626 0.000000 0
M  V30 21 C -1.426664 1.215626 0.000000 0
M  V30 22 C -2.141135 2.453126 0.000000 0
M  V30 23 C -2.855606 2.040626 0.000000 0
M  V30 24 C -2.855606 1.215626 0.000000 0
M  V30 25 C -2.141135 0.803125 0.000000 0
M  V30 26 C 0.716750 0.803125 0.000000 0
M  V30 27 C 1.431221 1.215626 0.000000 0
M  V30 28 C 1.431221 2.040626 0.000000 0
M  V30 29 C 0.716750 2.453126 0.000000 0
M  V30 30 C 0.716750 -0.803124 0.000000 0
M  V30 31 N 1.428741 -0.392056 0.000000 0
M  V30 32 O 2.145693 -2.453125 0.000000 0
M  V30 33 C 3.570077 -2.453125 0.000000 0
M  V30 34 C 2.857885 -2.041941 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 3 4
M  V30 4 2 4 5
M  V30 5 1 5 6
M  V30 6 1 6 1
M  V30 7 1 4 7
M  V30 8 1 7 8
M  V30 9 2 8 9
M  V30 10 1 9 10
M  V30 11 1 10 5
M  V30 12 1 8 11
M  V30 13 1 10 12
M  V30 14 2 6 13
M  V30 15 1 2 14
M  V30 16 1 2 15
M  V30 17 2 11 16
M  V30 18 2 12 17
M  V30 19 1 17 18
M  V30 20 2 18 19
M  V30 21 1 19 20
M  V30 22 2 20 21
M  V30 23 1 21 12
M  V30 24 1 20 22
M  V30 25 2 22 23
M  V30 26 1 23 24
M  V30 27 2 24 25
M  V30 28 1 25 21
M  V30 29 1 17 26
M  V30 30 2 26 27
M  V30 31 1 27 28
M  V30 32 2 28 29
M  V30 33 1 29 18
M  V30 34 3 30 31
M  V30 35 1 9 30
M  V30 36 1 33 34
M  V30 37 1 32 34
M  V30 38 1 16 32
M  V30 END BOND
M  V30 BEGIN SGROUP
M  V30 1 SUP 1 ATOMS=(2 30 31) XBONDS=(1 35) LABEL=CN CSTATE=(4 35 -0.714472 -
M  V30 -0.412501 0)
M  V30 2 SUP 2 ATOMS=(3 32 33 34) XBONDS=(1 38) LABEL=OEt CSTATE=(4 38 -
M  V30 -0.714472 0.412500 0)
M  V30 END SGROUP
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2022-M1364-s003

>  <DOI>
10.3390/M1364

$$$$

File : molbank-2022-M1364-s003-mod.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 38 2 0 0
M  V30 BEGIN ATOM
M  V30 1 C -2.855606 -1.215626 0.000000 0
M  V30 2 C -2.855606 -2.040626 0.000000 0
M  V30 3 C -2.141134 -2.453126 0.000000 0
M  V30 4 C -1.426664 -2.040626 0.000000 0
M  V30 5 C -1.426664 -1.215626 0.000000 0
M  V30 6 C -2.141134 -0.803125 0.000000 0
M  V30 7 O -0.712193 -2.453126 0.000000 0
M  V30 8 C 0.002279 -2.040626 0.000000 0
M  V30 9 C 0.002279 -1.215626 0.000000 0
M  V30 10 C -0.712193 -0.803125 0.000000 0
M  V30 11 N 0.716750 -2.453126 0.000000 0
M  V30 12 C -0.712193 0.803125 0.000000 0
M  V30 13 O -2.141134 0.021875 0.000000 0
M  V30 14 C -3.570077 -2.453126 0.000000 0
M  V30 15 C -2.141134 -1.628125 0.000000 0
M  V30 16 C 1.431221 -2.040626 0.000000 0
M  V30 17 C 0.002279 1.215626 0.000000 0
M  V30 18 C 0.002279 2.040626 0.000000 0
M  V30 19 C -0.712193 2.453126 0.000000 0
M  V30 20 C -1.426664 2.040626 0.000000 0
M  V30 21 C -1.426664 1.215626 0.000000 0
M  V30 22 C -2.141135 2.453126 0.000000 0
M  V30 23 C -2.855606 2.040626 0.000000 0
M  V30 24 C -2.855606 1.215626 0.000000 0
M  V30 25 C -2.141135 0.803125 0.000000 0
M  V30 26 C 0.716750 0.803125 0.000000 0
M  V30 27 C 1.431221 1.215626 0.000000 0
M  V30 28 C 1.431221 2.040626 0.000000 0
M  V30 29 C 0.716750 2.453126 0.000000 0
M  V30 30 C 0.716750 -0.803124 0.000000 0
M  V30 31 N 1.428741 -0.392056 0.000000 0
M  V30 32 O 2.145693 -2.453125 0.000000 0
M  V30 33 C 3.570077 -2.453125 0.000000 0
M  V30 34 C 2.857885 -2.041941 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 3 4
M  V30 4 2 4 5
M  V30 5 1 5 6
M  V30 6 1 6 1
M  V30 7 1 4 7
M  V30 8 1 7 8
M  V30 9 2 8 9
M  V30 10 1 9 10
M  V30 11 1 10 5
M  V30 12 1 8 11
M  V30 13 1 10 12
M  V30 14 2 6 13
M  V30 15 1 2 14
M  V30 16 1 2 15
M  V30 17 2 11 16
M  V30 18 2 12 17
M  V30 19 1 17 18
M  V30 20 2 18 19
M  V30 21 1 19 20
M  V30 22 2 20 21
M  V30 23 1 21 12
M  V30 24 1 20 22
M  V30 25 2 22 23
M  V30 26 1 23 24
M  V30 27 2 24 25
M  V30 28 1 25 21
M  V30 29 1 17 26
M  V30 30 2 26 27
M  V30 31 1 27 28
M  V30 32 2 28 29
M  V30 33 1 29 18
M  V30 34 3 30 31
M  V30 35 1 9 30
M  V30 36 1 33 34
M  V30 37 1 32 34
M  V30 38 1 16 32
M  V30 END BOND
M  V30 BEGIN SGROUP
M  V30 1 SUP 1 ATOMS=(2 30 31) XBONDS=(1 35) LABEL=CN CSTATE=(4 35 -0.714472 -
M  V30 -0.412501 0)
M  V30 2 SUP 2 ATOMS=(3 32 33 34) XBONDS=(1 38) LABEL=OEt CSTATE=(4 38 -
M  V30 -0.714472 0.412500 0)
M  V30 END SGROUP
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2022-M1364-s003-mod

>  <DOI>
10.3390/M1364

$$$$

File : molbank-2022-M1364-s002.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 29 2 0 0
M  V30 BEGIN ATOM
M  V30 1 C -2.855404 -0.886678 0.000000 0
M  V30 2 C -2.855404 -1.711679 0.000000 0
M  V30 3 C -2.140933 -2.124178 0.000000 0
M  V30 4 C -1.426462 -1.711679 0.000000 0
M  V30 5 C -1.426462 -0.886678 0.000000 0
M  V30 6 C -2.140933 -0.474178 0.000000 0
M  V30 7 O -0.711991 -2.124178 0.000000 0
M  V30 8 C 0.002480 -1.711679 0.000000 0
M  V30 9 C 0.002480 -0.886678 0.000000 0
M  V30 10 C -0.711991 -0.474178 0.000000 0
M  V30 11 N 0.716952 -2.124178 0.000000 0
M  V30 12 C -0.711991 0.474178 0.000000 0
M  V30 13 O -2.140933 0.350823 0.000000 0
M  V30 14 C -3.569876 -2.124178 0.000000 0
M  V30 15 C -2.140933 -1.299178 0.000000 0
M  V30 16 C 1.431423 -1.711678 0.000000 0
M  V30 17 C 0.002480 0.886678 0.000000 0
M  V30 18 C 0.002480 1.711679 0.000000 0
M  V30 19 C -0.711991 2.124178 0.000000 0
M  V30 20 C -1.426462 1.711679 0.000000 0
M  V30 21 C -1.426462 0.886678 0.000000 0
M  V30 22 F 0.716952 0.474178 0.000000 0
M  V30 23 O 2.145894 -2.124177 0.000000 0
M  V30 24 C 3.569876 -2.124177 0.000000 0
M  V30 25 C 2.857885 -1.713109 0.000000 0
M  V30 26 C 0.716952 -0.474177 0.000000 0
M  V30 27 N 1.428942 -0.063109 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 3 4
M  V30 4 2 4 5
M  V30 5 1 5 6
M  V30 6 1 6 1
M  V30 7 1 4 7
M  V30 8 1 7 8
M  V30 9 2 8 9
M  V30 10 1 9 10
M  V30 11 1 10 5
M  V30 12 1 8 11
M  V30 13 1 10 12
M  V30 14 2 6 13
M  V30 15 1 2 14
M  V30 16 1 2 15
M  V30 17 2 11 16
M  V30 18 2 12 17
M  V30 19 1 17 18
M  V30 20 2 18 19
M  V30 21 1 19 20
M  V30 22 2 20 21
M  V30 23 1 21 12
M  V30 24 1 17 22
M  V30 25 1 24 25
M  V30 26 1 23 25
M  V30 27 1 16 23
M  V30 28 3 26 27
M  V30 29 1 9 26
M  V30 END BOND
M  V30 BEGIN SGROUP
M  V30 1 SUP 1 ATOMS=(3 23 24 25) XBONDS=(1 27) LABEL=OEt CSTATE=(4 27 -
M  V30 -0.714472 0.412500 0)
M  V30 2 SUP 2 ATOMS=(2 26 27) XBONDS=(1 29) LABEL=CN CSTATE=(4 29 -0.714472 -
M  V30 -0.412500 0)
M  V30 END SGROUP
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2022-M1364-s002

>  <DOI>
10.3390/M1364

$$$$

File : molbank-2022-M1364-s002-mod.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 29 2 0 0
M  V30 BEGIN ATOM
M  V30 1 C -2.855404 -0.886678 0.000000 0
M  V30 2 C -2.855404 -1.711679 0.000000 0
M  V30 3 C -2.140933 -2.124178 0.000000 0
M  V30 4 C -1.426462 -1.711679 0.000000 0
M  V30 5 C -1.426462 -0.886678 0.000000 0
M  V30 6 C -2.140933 -0.474178 0.000000 0
M  V30 7 O -0.711991 -2.124178 0.000000 0
M  V30 8 C 0.002480 -1.711679 0.000000 0
M  V30 9 C 0.002480 -0.886678 0.000000 0
M  V30 10 C -0.711991 -0.474178 0.000000 0
M  V30 11 N 0.716952 -2.124178 0.000000 0
M  V30 12 C -0.711991 0.474178 0.000000 0
M  V30 13 O -2.140933 0.350823 0.000000 0
M  V30 14 C -3.569876 -2.124178 0.000000 0
M  V30 15 C -2.140933 -1.299178 0.000000 0
M  V30 16 C 1.431423 -1.711678 0.000000 0
M  V30 17 C 0.002480 0.886678 0.000000 0
M  V30 18 C 0.002480 1.711679 0.000000 0
M  V30 19 C -0.711991 2.124178 0.000000 0
M  V30 20 C -1.426462 1.711679 0.000000 0
M  V30 21 C -1.426462 0.886678 0.000000 0
M  V30 22 F 0.716952 0.474178 0.000000 0
M  V30 23 O 2.145894 -2.124177 0.000000 0
M  V30 24 C 3.569876 -2.124177 0.000000 0
M  V30 25 C 2.857885 -1.713109 0.000000 0
M  V30 26 C 0.716952 -0.474177 0.000000 0
M  V30 27 N 1.428942 -0.063109 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 3 4
M  V30 4 2 4 5
M  V30 5 1 5 6
M  V30 6 1 6 1
M  V30 7 1 4 7
M  V30 8 1 7 8
M  V30 9 2 8 9
M  V30 10 1 9 10
M  V30 11 1 10 5
M  V30 12 1 8 11
M  V30 13 1 10 12
M  V30 14 2 6 13
M  V30 15 1 2 14
M  V30 16 1 2 15
M  V30 17 2 11 16
M  V30 18 2 12 17
M  V30 19 1 17 18
M  V30 20 2 18 19
M  V30 21 1 19 20
M  V30 22 2 20 21
M  V30 23 1 21 12
M  V30 24 1 17 22
M  V30 25 1 24 25
M  V30 26 1 23 25
M  V30 27 1 16 23
M  V30 28 3 26 27
M  V30 29 1 9 26
M  V30 END BOND
M  V30 BEGIN SGROUP
M  V30 1 SUP 1 ATOMS=(3 23 24 25) XBONDS=(1 27) LABEL=OEt CSTATE=(4 27 -
M  V30 -0.714472 0.412500 0)
M  V30 2 SUP 2 ATOMS=(2 26 27) XBONDS=(1 29) LABEL=CN CSTATE=(4 29 -0.714472 -
M  V30 -0.412500 0)
M  V30 END SGROUP
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2022-M1364-s002-mod

>  <DOI>
10.3390/M1364

$$$$

File : molbank-2022-M1363-s007.mol

 29 33  0  0  0  0  0  0  0  0999 V2000
   -5.0397    0.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4522   -0.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6590    0.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8609   -0.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4483    0.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2416    0.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0397    1.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4483    1.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2247    1.5865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6372    0.8721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6514    0.2908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4379   -0.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6410   -0.7196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0577   -0.1363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2712    0.6606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0681    0.8742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2635   -0.3490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4509    0.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1654   -0.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8799    0.0635    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1654   -1.1740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5943   -0.3490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3088    0.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0233   -0.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0233   -1.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7378   -1.5865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4522   -1.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4522   -0.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7378    0.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  1  7  1  0
  5  8  1  0
  7  9  1  0
  9  8  1  0
  9 10  1  0
 10  3  1  0
  5 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
M  END
>  <MOL_ID>
molbank-2022-M1363-s007

>  <DOI>
10.3390/M1363

$$$$

File : molbank-2022-M1363-s007-mod.mol

 29 33  0  0  0  0  0  0  0  0999 V2000
   -3.4595    2.4704    1.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2018    3.9785    1.2881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4109    4.3666    0.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0749    3.6210    0.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3326    2.1128    0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1235    1.7248    1.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2622    2.0959    0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1353    1.7384   -1.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4713    2.4840   -1.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2137    3.9921   -1.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0167    1.3784    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2070   -0.6796   -0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3989    0.0304   -0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3774    1.4175   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1698    2.0883    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5855   -0.6319   -0.0371 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7724    0.1638   -0.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9807   -0.7366   -0.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2185   -0.2034   -0.0707 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8393   -1.9412   -0.0675 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3538   -1.0495   -0.0872 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5999   -0.3500   -0.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7333   -1.3430   -0.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2412   -1.7913   -1.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2811   -2.7019   -1.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8131   -3.1642   -0.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3052   -2.7160    1.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2688   -1.8014    1.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  1  7  1  0
  5  8  1  0
  7  9  1  0
  9  8  1  0
  9 10  1  0
 10  3  1  0
  5 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
M  END
>  <MOL_ID>
molbank-2022-M1363-s007-mod

>  <DOI>
10.3390/M1363

$$$$

File : molbank-2022-M1363-s006.mol

 28 32  0  0  0  0  0  0  0  0999 V2000
   -4.9710    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3835   -0.6436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5902   -0.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7921   -0.6436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3796    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1729   -0.1558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9710    0.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3796    0.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1559    1.1531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5684    0.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5827   -0.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3691   -0.9396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5723   -1.1531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9889   -0.5697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2024    0.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9993    0.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1948   -0.7825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6021   -0.5690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6021    0.2560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3990   -0.7825    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1959   -0.5690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9928   -0.7825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7897   -0.5690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3730   -1.1523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1699   -0.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3835   -0.1419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8001    0.4414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0032    0.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  1  7  1  0
  5  8  1  0
  7  9  1  0
  9  8  1  0
  9 10  1  0
 10  3  1  0
  5 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 14 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
M  END
>  <MOL_ID>
molbank-2022-M1363-s006

>  <DOI>
10.3390/M1363

$$$$

File : molbank-2022-M1363-s006-mod.mol

 28 32  0  0  0  0  0  0  0  0999 V2000
   -0.9784   12.5879   -9.9450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4578   12.7427  -10.4493 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1995   11.4138  -10.2922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2179   11.0114   -8.8162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2183   10.8566   -8.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9600   12.1855   -8.4690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6912   11.5066  -10.7596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9311    9.7752   -9.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9495   10.1777  -10.6025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4867   10.3325  -11.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2002   10.4602   -6.8580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3889   10.2612   -6.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3723    9.8968   -4.8477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1670    9.7308   -4.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0216    9.9349   -4.8671 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0051   10.2951   -6.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1489    9.3334   -2.7379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1275    7.8306   -2.6283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1270    7.1493   -3.6316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1089    7.2436   -1.4152 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0888    5.8315   -1.3121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0705    5.3471    0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0501    3.8402    0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1563    3.1654    0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1750    1.7832    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0126    1.0758    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2190    1.7506    0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2377    3.1328    0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  1  7  1  0
  5  8  1  0
  7  9  1  0
  9  8  1  0
  9 10  1  0
 10  3  1  0
  5 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 14 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
M  END
>  <MOL_ID>
molbank-2022-M1363-s006-mod

>  <DOI>
10.3390/M1363

$$$$

File : molbank-2022-M1363-s005.mol

 27 31  0  0  0  0  0  0  0  0999 V2000
   -4.5618    0.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9743   -0.3989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1810   -0.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3830   -0.3989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9704    0.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7637    0.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5618    1.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9704    1.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7468    1.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1593    0.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1735    0.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9600   -0.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1631   -0.9084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5797   -0.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7932    0.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5901    0.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2144   -0.5378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2144   -1.3628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9898   -0.1739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7867   -0.3874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5836   -0.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3805   -0.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5940   -1.1843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3909   -1.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9743   -0.8144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7607   -0.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9639    0.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  1  7  1  0
  5  8  1  0
  7  9  1  0
  9  8  1  0
  9 10  1  0
 10  3  1  0
  5 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 14 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
M  END
>  <MOL_ID>
molbank-2022-M1363-s005

>  <DOI>
10.3390/M1363

$$$$

File : molbank-2022-M1363-s005-mod.mol

 27 31  0  0  0  0  0  0  0  0999 V2000
    0.6058    7.8067   -1.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8434    8.2970   -1.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5459    7.7701    0.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5252    6.2403    0.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0760    5.7500    0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6266    6.2769   -1.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3318    8.3193    0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6500    6.2626    1.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6292    7.7925    1.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8200    8.2828    1.3043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0555    4.2431    0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1536    3.5708    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1794    2.1915    0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0180    1.4742    0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2344    2.1587    0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2460    3.5382    0.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0628   -0.5974   -0.0113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1558   -0.6938    0.0094 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1366   -2.1096    0.0016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4340   -2.7085    0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2947   -4.2091    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2193   -4.9037    1.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0919   -6.2801    1.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0398   -6.9619   -0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1152   -6.2673   -1.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2479   -4.8914   -1.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  1  7  1  0
  5  8  1  0
  7  9  1  0
  9  8  1  0
  9 10  1  0
 10  3  1  0
  5 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 14 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
M  END
>  <MOL_ID>
molbank-2022-M1363-s005-mod

>  <DOI>
10.3390/M1363

$$$$

File : molbank-2022-M1363-s004.mol

 22 25  0  0  0  0  0  0  0  0999 V2000
   -3.7770    0.2984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1895   -0.4160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3963   -0.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5982   -0.4160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1856    0.2984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9789    0.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7770    1.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1856    1.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9620    1.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3745    0.6662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3887    0.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1752   -0.7120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3783   -0.9255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2051   -0.3421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0085    0.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8054    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0020   -0.5557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7988   -0.3421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5957   -0.5557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5957   -1.3807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3926   -0.3421    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1895   -0.5557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  1  7  1  0
  5  8  1  0
  7  9  1  0
  9  8  1  0
  9 10  1  0
 10  3  1  0
  5 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
M  END
>  <MOL_ID>
molbank-2022-M1363-s004

>  <DOI>
10.3390/M1363

$$$$

File : molbank-2022-M1363-s004-mod.mol

 22 25  0  0  0  0  0  0  0  0999 V2000
   -3.4595    2.4704    1.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2018    3.9785    1.2881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4109    4.3666    0.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0749    3.6210    0.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3326    2.1128    0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1235    1.7248    1.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2622    2.0959    0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1353    1.7384   -1.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4713    2.4840   -1.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2137    3.9921   -1.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0167    1.3784    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2070   -0.6796   -0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3989    0.0304   -0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3774    1.4175   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1698    2.0883    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5855   -0.6319   -0.0371 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7724    0.1638   -0.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9807   -0.7366   -0.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8393   -1.9412   -0.0675 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2185   -0.2034   -0.0707 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3538   -1.0495   -0.0872 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  1  7  1  0
  5  8  1  0
  7  9  1  0
  9  8  1  0
  9 10  1  0
 10  3  1  0
  5 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
M  END
>  <MOL_ID>
molbank-2022-M1363-s004-mod

>  <DOI>
10.3390/M1363

$$$$

File : molbank-2022-M1363-s003.mol

 21 24  0  0  0  0  0  0  0  0999 V2000
   -3.3785    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7910   -0.6436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9977   -0.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1997   -0.6436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7871    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5804   -0.1558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3785    0.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7871    0.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5635    1.1531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9760    0.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9903   -0.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7767   -0.9396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0201   -1.1531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6035   -0.5697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3900    0.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4069    0.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4004   -0.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1972   -0.5697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1972    0.2553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9941   -0.7832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7910   -0.5697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  1  7  1  0
  5  8  1  0
  7  9  1  0
  9  8  1  0
  9 10  1  0
 10  3  1  0
  5 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 14 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
M  END
>  <MOL_ID>
molbank-2022-M1363-s003

>  <DOI>
10.3390/M1363

$$$$

File : molbank-2022-M1363-s003-mod.mol

 21 24  0  0  0  0  0  0  0  0999 V2000
   -3.4584    2.4735    1.2812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1993    3.9813    1.2881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4080    4.3686    0.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0727    3.6217    0.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3319    2.1138    0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1231    1.7265    1.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2615    2.0998    0.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1350    1.7401   -1.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4702    2.4870   -1.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2111    3.9949   -1.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0167    1.3781    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2084   -0.6789   -0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3960    0.0285   -0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3773    1.4107   -0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1709    2.0855    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7112   -0.7071   -0.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1359   -0.9447   -1.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4393   -0.5550   -2.3771 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2899   -1.5902   -1.7248 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6891   -1.8135   -3.0650 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  1  7  1  0
  5  8  1  0
  7  9  1  0
  9  8  1  0
  9 10  1  0
 10  3  1  0
  5 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 14 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
M  END
>  <MOL_ID>
molbank-2022-M1363-s003-mod

>  <DOI>
10.3390/M1363

$$$$

File : molbank-2022-M1363-s002.mol

 20 23  0  0  0  0  0  0  0  0999 V2000
   -2.9801    0.2984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3926   -0.4160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5994   -0.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8013   -0.4160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3887    0.2984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1820    0.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9801    1.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3887    1.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1651    1.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5776    0.6662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5918    0.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3783   -0.7120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4186   -0.9255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0020   -0.3421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7884    0.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0085    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7988   -0.5557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7988   -1.3807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5957   -0.3421    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3926   -0.5557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  1  7  1  0
  5  8  1  0
  7  9  1  0
  9  8  1  0
  9 10  1  0
 10  3  1  0
  5 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 14 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
M  END
>  <MOL_ID>
molbank-2022-M1363-s002

>  <DOI>
10.3390/M1363

$$$$

File : molbank-2022-M1363-s002-mod.mol

 20 23  0  0  0  0  0  0  0  0999 V2000
    0.6058    7.8067   -1.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8434    8.2970   -1.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5459    7.7701    0.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5252    6.2403    0.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0760    5.7500    0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6266    6.2769   -1.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3318    8.3193    0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6500    6.2626    1.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6292    7.7925    1.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8200    8.2828    1.3043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0555    4.2431    0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1536    3.5708    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1794    2.1915    0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0180    1.4742    0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2344    2.1587    0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2460    3.5382    0.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0628   -0.5974   -0.0113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1558   -0.6938    0.0094 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1366   -2.1096    0.0016 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  1  7  1  0
  5  8  1  0
  7  9  1  0
  9  8  1  0
  9 10  1  0
 10  3  1  0
  5 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 14 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
M  END
>  <MOL_ID>
molbank-2022-M1363-s002-mod

>  <DOI>
10.3390/M1363

$$$$

File : molbank-2022-M1362-s002.mol

 13 15  0  0  0  0  0  0  0  0999 V2000
   -0.7145    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4991    0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9840   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4991   -1.0799    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4991   -1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9840   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4991    0.2549    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2375    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  1  7  1  0
  7  8  2  0
  8  9  1  0
  9  2  1  0
  4 10  1  0
 10 11  2  0
 11 12  1  0
 12  5  1  0
  6 13  1  0
M  END
>  <MOL_ID>
molbank-2022-M1362-s002

>  <DOI>
10.3390/M1362

$$$$

File : molbank-2022-M1362-s002-mod.mol

 13 15  0  0  0  0  0  0  0  0999 V2000
    1.1773   -0.6573   -0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2461    0.2683   -0.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5592   -0.1375   -0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8676   -1.5066   -0.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7991   -2.4328   -0.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4855   -2.0273   -0.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0152    1.2668    0.0090 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4414    1.8409   -0.0018 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0431   -2.1595   -0.0569 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0607   -3.4304   -0.0640 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6044   -4.0051   -0.0532 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0972   -3.3112   -0.0161 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  1  7  1  0
  7  8  2  0
  8  9  1  0
  9  2  1  0
  4 10  1  0
 10 11  2  0
 11 12  1  0
 12  5  1  0
  6 13  1  0
M  END
>  <MOL_ID>
molbank-2022-M1362-s002-mod

>  <DOI>
10.3390/M1362

$$$$

File : molbank-2022-M1361-s003.mol

 45 51  0  0  0  0  0  0  0  0999 V2000
    1.4289   -0.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599   -2.8322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849   -2.8322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.3572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.1178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.1822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  4  1  0
  2  5  1  0
  5  6  1  6
  5  7  1  1
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  1
 11 13  1  0
 13 14  1  6
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17  1  1  1
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  6
 20 22  1  0
 22 23  1  1
 22 24  1  0
 24 25  1  1
 17 24  1  0
 24 26  1  0
 13 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 11 29  1  0
 29 30  1  0
  4 30  1  0
  8 30  1  0
 30 31  1  1
  1 32  2  0
  1 33  1  0
 29 34  1  6
  2 35  2  0
 33 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 36  1  0
 40 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 41  1  0
M  END
>  <MOL_ID>
molbank-2022-M1361-s003

>  <DOI>
10.3390/M1361

$$$$

File : molbank-2022-M1361-s003-mod.mol

 45 51  0  0  0  0  0  0  0  0999 V2000
    1.3614    4.0643    0.4506 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6777    3.0458    1.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9884    3.0810    2.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5602    2.5610    2.3237 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9727    3.5064   -0.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6137    2.7404   -1.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2347    4.9959   -0.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4947    3.1754   -0.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7149    3.9025   -1.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3575    3.1996   -1.3263 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5724    3.2722   -0.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1042    4.7230    0.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3078    2.4027   -0.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7512    0.9797   -0.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4007    2.8940   -1.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0022    2.2837   -1.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3609    2.5736    0.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0921    2.1006    0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1633    0.5798    0.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5858   -0.0538    1.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4911   -1.5774    1.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0579    0.3684    1.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8107   -0.2981    2.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1634    1.8852    1.2988 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7618    2.2007    2.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6110    2.3294    1.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1963    2.6355    2.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6138    3.1079    2.4642 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3868    2.8200    1.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8093    3.3812    1.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8157    4.8433    1.6870 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9426    4.5150    1.4151 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7161    4.8921   -0.3949 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5080    1.7173    1.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8232    2.6420    1.0516 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6141    6.2533   -0.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6874    6.6859    1.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5922    8.0398    1.5171 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4142    8.9710    0.5397 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3292    8.5690   -0.8033 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4293    7.1956   -1.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1448    9.5069   -1.8371 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0705    9.0454   -3.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1768    7.6797   -3.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3480    6.8098   -2.4093 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  4  1  0
  2  5  1  0
  5  6  1  0
  5  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17  1  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 17 24  1  0
 24 26  1  0
 13 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 11 29  1  0
 29 30  1  0
  4 30  1  0
  8 30  1  0
 30 31  1  0
  1 32  2  0
  1 33  1  0
 29 34  1  0
  2 35  2  0
 33 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 36  1  0
 40 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 41  1  0
M  END
>  <MOL_ID>
molbank-2022-M1361-s003-mod

>  <DOI>
10.3390/M1361

$$$$

File : molbank-2022-M1361-s002.mol

 46 52  0  0  0  0  0  0  0  0999 V2000
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  4  1  0
  2  5  1  0
  5  6  1  6
  5  7  1  1
  5  8  1  0
  8  9  1  6
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  1
 12 14  1  0
 14 15  1  6
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18  1  1  1
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  1
 18 25  1  0
 25 27  1  0
 14 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 12 30  1  0
 30 31  1  0
  4 31  1  0
  8 31  1  0
 31 32  1  1
  1 33  2  0
  1 34  1  0
 30 35  1  6
  2 36  2  0
 34 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 37  1  0
 41 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 46 42  1  0
M  END
>  <MOL_ID>
molbank-2022-M1361-s002

>  <DOI>
10.3390/M1361

$$$$

File : molbank-2022-M1361-s002-mod.mol

 46 52  0  0  0  0  0  0  0  0999 V2000
   -0.7453    4.0652    3.8448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5083    1.9158   -5.3069 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1175    0.8734   -4.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5472    0.9032   -3.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8553    3.2914   -4.7891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0740    3.7836   -5.6083 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3014    4.2534   -5.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2495    3.2705   -3.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3058    2.9116   -3.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2514    4.6663   -2.7073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0248    4.5947   -1.3814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3552    3.6242   -0.4136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0384    4.2479    0.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2466    3.4185    0.8221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6342    2.9813    0.3267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4309    4.7238    1.5803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0260    4.5123    2.9738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1679    3.5537    3.7877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6850    3.4594    5.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0697    2.8235    5.2732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0617    1.4412    4.6264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1994    0.4735    5.4336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5036    0.9081    4.5970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5543    1.5432    3.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1721    2.1758    3.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4478    1.5333    3.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7213    2.3157    1.6890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8606    1.4249    1.2697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2716    1.3958   -0.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0838    2.2744   -1.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4455    2.3212   -2.4476 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0281    2.7028   -2.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1601    3.3900    3.4025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4840    5.2710    4.3871 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0568    1.7540   -1.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7367    1.6529   -6.4741 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8145    5.7850    4.3543 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8980    4.9350    4.3752 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1971    5.4339    4.3392 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4317    6.7743    4.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3532    7.6738    4.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263    7.1804    4.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5624    9.0653    4.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4675    9.8815    4.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1887    9.3295    4.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0015    8.0332    4.2895 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  4  1  0
  2  5  1  0
  5  6  1  0
  5  7  1  0
  5  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18  1  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 18 25  1  0
 25 27  1  0
 14 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 12 30  1  0
 30 31  1  0
  4 31  1  0
  8 31  1  0
 31 32  1  0
  1 33  2  0
  1 34  1  0
 30 35  1  0
  2 36  2  0
 34 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 37  1  0
 41 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 46 42  1  0
M  END
>  <MOL_ID>
molbank-2022-M1361-s002-mod

>  <DOI>
10.3390/M1361

$$$$

File : molbank-2022-M1360-s003.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 0.036763 -0.655829 0.000000 0
M  V30 2 C -0.012216 -1.479375 0.000000 0
M  V30 3 N 0.755886 -1.780445 0.000000 0
M  V30 4 N 1.279579 -1.142972 0.000000 0
M  V30 5 N 0.835135 -0.447921 0.000000 0
M  V30 6 C -0.707267 -1.923817 0.000000 0
M  V30 7 O -1.441158 -1.479375 0.000000 0
M  V30 8 C -2.155629 -1.891875 0.000000 0
M  V30 9 C -2.870100 -1.479375 0.000000 0
M  V30 10 O -0.697206 -2.748756 0.000000 0
M  V30 11 C 1.136206 0.320181 0.000000 0
M  V30 12 C -3.584571 -1.891875 0.000000 0
M  V30 13 C -3.584571 -2.716875 0.000000 0
M  V30 14 C -2.870100 -3.129375 0.000000 0
M  V30 15 C -2.155629 -2.716875 0.000000 0
M  V30 16 C -4.299041 -1.479375 0.000000 0
M  V30 17 C -5.013513 -1.891875 0.000000 0
M  V30 18 C -5.013513 -2.716875 0.000000 0
M  V30 19 C -4.299041 -3.129375 0.000000 0
M  V30 20 N 1.951938 0.443498 0.000000 0
M  V30 21 P 0.621545 0.964967 0.000000 0
M  V30 22 C 2.466599 -0.201289 0.000000 0
M  V30 23 O 2.165528 -0.969391 0.000000 0
M  V30 24 C 3.282331 -0.077972 0.000000 0
M  V30 25 C 3.477014 0.809126 0.000000 0
M  V30 26 C 3.953239 -0.690122 0.000000 0
M  V30 27 C 4.818830 -0.415173 0.000000 0
M  V30 28 C 5.013513 0.471925 0.000000 0
M  V30 29 C 4.342605 1.084075 0.000000 0
M  V30 30 O 1.136206 1.749123 0.000000 0
M  V30 31 O 0.123071 1.622347 0.000000 0
M  V30 32 C -0.701929 1.622347 0.000000 0
M  V30 33 C -1.114429 2.336818 0.000000 0
M  V30 34 C 0.552843 2.332486 0.000000 0
M  V30 35 C 0.766369 3.129375 0.000000 0
M  V30 36 O -0.092926 0.552467 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 2 3 4
M  V30 4 1 4 5
M  V30 5 1 5 1
M  V30 6 1 2 6
M  V30 7 1 6 7
M  V30 8 1 7 8
M  V30 9 2 8 9
M  V30 10 2 6 10
M  V30 11 1 5 11
M  V30 12 1 9 12
M  V30 13 2 12 13
M  V30 14 1 13 14
M  V30 15 2 14 15
M  V30 16 1 15 8
M  V30 17 1 12 16
M  V30 18 2 16 17
M  V30 19 1 17 18
M  V30 20 2 18 19
M  V30 21 1 19 13
M  V30 22 1 11 20
M  V30 23 1 11 21
M  V30 24 1 20 22
M  V30 25 2 22 23
M  V30 26 1 22 24
M  V30 27 2 24 25
M  V30 28 1 24 26
M  V30 29 2 26 27
M  V30 30 1 27 28
M  V30 31 2 28 29
M  V30 32 1 29 25
M  V30 33 1 21 30
M  V30 34 1 21 31
M  V30 35 1 31 32
M  V30 36 1 32 33
M  V30 37 1 30 34
M  V30 38 1 34 35
M  V30 39 2 21 36
M  V30 END BOND
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2022-M1360-s003

>  <DOI>
10.3390/M1360

$$$$

File : molbank-2022-M1360-s003-mod.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C  3.599412 -2.462178 -0.081517 0
M  V30 2 C  3.537077 -1.135917 -0.405756 0
M  V30 3 N  4.785698 -0.637536 -0.399401 0
M  V30 4 N  5.619789 -1.570784 -0.097362 0
M  V30 5 N  4.900745 -2.756367 0.110317 0
M  V30 6 C  2.308628 -0.378910 -0.705385 0
M  V30 7 O  2.381966 0.932535 -1.007098 0
M  V30 8 C  1.206500 1.595104 -1.168741 0
M  V30 9 C  0.843386 2.030079 -2.411443 0
M  V30 10 O  1.229506 -0.937247 -0.680396 0
M  V30 11 C  5.456440 -4.062480 0.472942 0
M  V30 12 C  -0.371011 2.715368 -2.579735 0
M  V30 13 C  -1.202182 2.945236 -1.454790 0
M  V30 14 C  -0.799529 2.478455 -0.191196 0
M  V30 15 C  0.384675 1.823036 -0.060315 0
M  V30 16 C  -0.778280 3.177469 -3.843363 0
M  V30 17 C  -1.961646 3.837568 -3.969713 0
M  V30 18 C  -2.778755 4.063584 -2.863489 0
M  V30 19 C  -2.416807 3.631108 -1.624773 0
M  V30 20 N  4.607012 -5.123442 -0.073919 0
M  V30 21 P  7.139106 -4.218051 -0.210992 0
M  V30 22 C  4.292618 -6.192791 0.683785 0
M  V30 23 O  4.645673 -6.239095 1.845986 0
M  V30 24 C  3.518312 -7.309519 0.101364 0
M  V30 25 C  3.191075 -8.418399 0.883315 0
M  V30 26 C  3.106409 -7.256880 -1.231194 0
M  V30 27 C  2.387887 -8.304241 -1.769732 0
M  V30 28 C  2.066802 -9.400555 -0.989137 0
M  V30 29 C  2.467926 -9.456838 0.333837 0
M  V30 30 O  8.110481 -3.153041 0.506143 0
M  V30 31 O  7.689477 -5.708107 0.051544 0
M  V30 32 C  8.940067 -6.176702 -0.456869 0
M  V30 33 C  9.154548 -7.628600 -0.024562 0
M  V30 34 C  9.470937 -2.954866 0.116362 0
M  V30 35 C  10.102370 -1.876289 0.998893 0
M  V30 36 O  7.106302 -3.953626 -1.666809 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 5 1 5 1
M  V30 2 1 2 3
M  V30 6 1 2 6
M  V30 3 2 3 4
M  V30 4 1 4 5
M  V30 11 1 5 11
M  V30 7 1 6 7
M  V30 10 2 6 10
M  V30 8 1 7 8
M  V30 9 2 8 9
M  V30 16 1 15 8
M  V30 12 1 9 12
M  V30 22 1 11 20
M  V30 23 1 11 21
M  V30 13 2 12 13
M  V30 17 1 12 16
M  V30 14 1 13 14
M  V30 21 1 19 13
M  V30 15 2 14 15
M  V30 18 2 16 17
M  V30 19 1 17 18
M  V30 20 2 18 19
M  V30 24 1 20 22
M  V30 33 1 21 30
M  V30 34 1 21 31
M  V30 39 2 21 36
M  V30 25 2 22 23
M  V30 26 1 22 24
M  V30 27 2 24 25
M  V30 28 1 24 26
M  V30 32 1 29 25
M  V30 29 2 26 27
M  V30 30 1 27 28
M  V30 31 2 28 29
M  V30 37 1 30 34
M  V30 35 1 31 32
M  V30 36 1 32 33
M  V30 38 1 34 35
M  V30 END BOND
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2022-M1360-s003-mod

>  <DOI>
10.3390/M1360

$$$$

File : molbank-2022-M1360-s002.mol

 68 64  0  0  0  0  0  0  0  0999 V2000
    6.5720    1.0966    9.0200 C      0
    6.1248    1.2667    8.2222 H      0
    5.3577    2.8543   10.0124 O      0
    2.7170    7.0433    7.3291 P      0
    2.2209    4.2401   10.9900 N      0
    1.7617    5.3813   10.5765 N      0
    3.8989    1.9349   11.4525 O      0
    7.5873    0.1011    9.0747 C      0
    7.9542   -0.6399    7.9426 C      0
    7.5297   -0.4883    7.1285 H      0
    1.3373    9.5142    9.9615 O      0
    2.7264    5.9385    9.8078 N      0
    8.9319   -1.5782    8.0388 C      0
    9.1696   -2.0666    7.2833 H      0
    4.0982    6.7468    6.9874 O      0
    3.2010    8.2989    9.6686 N      0
    4.0331    8.2226    9.7351 H      0
    2.2916    8.4146    6.7488 O      0
    9.5828   -1.8268    9.2427 C      0
   10.2533   -2.4702    9.2854 H      0
    1.6613    5.9734    6.9477 O      0
    9.2437   -1.1369   10.3404 C      0
    9.6802   -1.3131   11.1419 H      0
    8.2311   -0.1424   10.3026 C      0
    7.8485    0.5984   11.4283 C      0
    8.2590    0.4320   12.2462 H      0
    6.8937    1.5490   11.3452 C      0
    6.6577    2.0427   12.0971 H      0
    6.2646    1.7851   10.1238 C      0
    4.2264    2.8310   10.7400 C      0
    3.4623    4.0579   10.4891 C      0
    3.7937    5.1397    9.7436 C      0
    4.5899    5.2921    9.2875 H      0
    2.4503    7.1980    9.1279 C      0
    1.5010    7.3993    9.2642 H      0
    2.5581    9.4442   10.0132 C      0
    3.3832   10.5916   10.4695 C      0
    4.7425   10.6540   10.3452 C      0
    5.2010    9.9496    9.9465 H      0
    5.4422   11.7493   10.8047 C      0
    6.3658   11.7877   10.7003 H      0
    4.7830   12.7744   11.4081 C      0
    5.2589   13.5024   11.7377 H      0
    3.4376   12.7360   11.5296 C      0
    2.9885   13.4421   11.9345 H      0
    2.7277   11.6531   11.0562 C      0
    1.8014   11.6388   11.1332 H      0
    1.7568    5.1161    5.7555 C      0
    2.6714    5.1194    5.4331 H      0
    1.5306    4.2046    6.0000 H      0
    0.9012    5.5432    4.7241 C      0
   -0.0054    5.5430    5.0392 H      0
    0.9798    4.9463    3.9757 H      0
    1.1459    6.4305    4.4523 H      0
    0.9120    8.8582    6.6609 C      0
    0.4368    8.3212    6.0067 H      0
    0.4761    8.7460    7.5194 H      0
    0.8762   10.2393    6.2729 C      0
    1.3839   10.3597    5.4675 H      0
    1.2532   10.7779    6.9727 H      0
   -0.0339   10.5052    6.1203 H      0
    1.7748    9.6480    6.5730 C      0
    2.4857   10.2857    6.4127 H      0
    1.2942    9.9211    7.3712 H      0
    0.8674    9.6266    5.4371 C      0
    0.8103    8.7387    5.0837 H      0
    1.1899   10.2241    4.7564 H      0
   -0.0081    9.9151    5.7191 H      0
  1  2  1
  1  8  1
  1 29  1
  3 29  1
  3 30  1
  4 15  1
  4 18  1
  4 21  1
  4 34  1
  5  6  1
  5 31  1
  6 12  1
  7 30  1
  8  9  1
  8 24  1
  9 10  1
  9 13  1
 11 36  1
 12 32  1
 12 34  1
 13 14  1
 13 19  1
 16 17  1
 16 34  1
 16 36  1
 18 55  1
 19 20  1
 19 22  1
 21 48  1
 22 23  1
 22 24  1
 24 25  1
 25 26  1
 25 27  1
 27 28  1
 27 29  1
 30 31  1
 31 32  1
 32 33  1
 34 35  1
 36 37  1
 37 38  1
 37 46  1
 38 39  1
 38 40  1
 40 41  1
 40 42  1
 42 43  1
 42 44  1
 44 45  1
 44 46  1
 46 47  1
 48 49  1
 48 50  1
 48 51  1
 51 52  1
 51 53  1
 51 54  1
 55 56  1
 55 57  1
 55 58  1
 58 59  1
 58 60  1
 58 61  1
M  END
>  <MOL_ID>
molbank-2022-M1360-s002

>  <DOI>
10.3390/M1360

$$$$

File : molbank-2022-M1360-s002-mod.mol

 68 64  0  0  0  0  0  0  0  0999 V2000
    4.0690   -1.4910   -0.9913 C      0
    3.4418   -0.6899   -0.6002 H      0
    2.8129   -1.5121   -3.0559 O      0
   -0.6392    1.4804   -8.2241 P      0
    0.6720   -2.1498   -5.0098 N      0
   -0.2515   -1.9983   -6.1298 N      0
    3.3513   -1.4459   -5.3255 O      0
    3.4764   -2.8439   -0.5920 C      0
    3.4146   -2.9433    0.9335 C      0
    2.7874   -2.1422    1.3247 H      0
   -2.4608   -0.1512  -10.4377 O      0
   -0.3773   -0.5726   -6.4346 N      0
    2.8220   -4.2962    1.3328 C      0
    1.8167   -4.3881    0.9217 H      0
   -2.2882    1.4591   -7.7355 O      0
   -1.7261   -1.0265   -8.3657 N      0
   -1.8540   -1.9160   -7.9068 H      0
    1.0097    1.5017   -8.7128 O      0
    3.7024   -5.4206    0.7838 C      0
    3.2803   -6.3844    1.0682 H      0
   -0.2853    2.6145   -6.9804 O      0
    3.7643   -5.3212   -0.7418 C      0
    2.7590   -5.4131   -1.1529 H      0
    4.3568   -3.9683   -1.1411 C      0
    4.4187   -3.8689   -2.6666 C      0
    3.4134   -3.9609   -3.0777 H      0
    5.0112   -2.5160   -3.0659 C      0
    5.0553   -2.4452   -4.1527 H      0
    4.1308   -1.3916   -2.5168 C      0
    2.6188   -0.8023   -4.2808 C      0
    1.1301   -0.7916   -4.6337 C      0
    0.8786    0.0364   -5.9192 C      0
    1.6943   -0.0914   -6.6308 H      0
   -0.5138   -0.3535   -7.8807 C      0
    0.3576   -0.7604   -8.3937 H      0
   -1.6907   -1.1875   -9.8254 C      0
   -2.2770   -2.5494  -10.2027 C      0
   -2.2847   -2.6973  -11.7255 C      0
   -1.2647   -2.6237  -12.1028 H      0
   -2.8710   -4.0592  -12.1027 C      0
   -2.8764   -4.1645  -13.1876 H      0
   -2.0180   -5.1700  -11.4868 C      0
   -0.9980   -5.0964  -11.8641 H      0
   -2.0104   -5.0221   -9.9639 C      0
   -1.4027   -5.8135   -9.5251 H      0
   -1.4240   -3.6602   -9.5867 C      0
   -0.4041   -3.5867   -9.9640 H      0
   -1.2461    2.6360   -5.9228 C      0
   -2.2216    2.9114   -6.3236 H      0
   -1.3064    1.6479   -5.4666 H      0
   -0.8207    3.6595   -4.8680 C      0
    0.1904    3.4334   -4.5293 H      0
   -0.8435    4.6592   -5.3019 H      0
   -1.5059    3.6151   -4.0215 H      0
    1.2060    1.2571  -10.1070 C      0
    0.7964    0.2807  -10.3658 H      0
    0.6990    2.0289  -10.6862 H      0
    2.7027    1.2826  -10.4235 C      0
    2.8524    1.0960  -11.4870 H      0
    3.1122    2.2590  -10.1648 H      0
    3.2097    0.5108   -9.8443 H      0
   10.0553    9.6592    6.3328 C      0
   15.0553   14.6592   11.3328 H      0
   20.0553   19.6592   16.3328 H      0
   25.0553   24.6592   21.3328 C      0
   30.0553   29.6592   26.3328 H      0
   35.0553   34.6592   31.3328 H      0
   40.0553   39.6592   36.3328 H      0
  1  2  1
  1  8  1
  1 29  1
  3 29  1
  3 30  1
  4 15  1
  4 18  1
  4 21  1
  4 34  1
  5  6  1
  5 31  1
  6 12  1
  7 30  1
  8  9  1
  8 24  1
  9 10  1
  9 13  1
 11 36  1
 12 32  1
 12 34  1
 13 14  1
 13 19  1
 16 17  1
 16 34  1
 16 36  1
 18 55  1
 19 20  1
 19 22  1
 21 48  1
 22 23  1
 22 24  1
 24 25  1
 25 26  1
 25 27  1
 27 28  1
 27 29  1
 30 31  1
 31 32  1
 32 33  1
 34 35  1
 36 37  1
 37 38  1
 37 46  1
 38 39  1
 38 40  1
 40 41  1
 40 42  1
 42 43  1
 42 44  1
 44 45  1
 44 46  1
 46 47  1
 48 49  1
 48 50  1
 48 51  1
 51 52  1
 51 53  1
 51 54  1
 55 56  1
 55 57  1
 55 58  1
 58 59  1
 58 60  1
 58 61  1
M  END
>  <MOL_ID>
molbank-2022-M1360-s002-mod

>  <DOI>
10.3390/M1360

$$$$

File : molbank-2022-M1359-s003.mol

 37 40  0  0  0  0  0  0  0  0999 V2000
   -0.7145    2.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4265    0.9063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4265    0.9063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4265    2.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1385    2.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4265    3.3756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4265    0.0813    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0799    0.0000 Ni  0  0  0  0  0  0  0  0  0  0  0  0
    1.4265    0.0813    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2191   -0.9569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0035   -1.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1741   -2.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5604   -2.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2240   -2.3154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3946   -1.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6151   -0.6633    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1762   -1.2533    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8356   -2.8648    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7304   -3.3756    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9557   -2.2748    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1155   -0.6072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9095   -0.3941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9031   -1.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1859    0.3961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2930    1.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8383   -0.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1155   -0.6072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9031   -1.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9095   -0.3941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1859    0.3961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8383   -0.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2930    1.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  2  8  1  0
  5  9  1  0
  9 10  1  0
  9 11  2  0
  8 12  1  0
  3 13  1  0
  7 14  1  0
 13 14  1  0
 13 12  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 16 21  1  0
 20 22  1  0
 19 23  1  0
 18 24  1  0
 17 25  1  0
 26 27  1  0
 26 28  1  0
 14 26  1  0
 29 30  1  0
 29 31  1  0
 14 29  1  0
 32 33  1  0
 32 34  1  0
 12 32  1  0
 35 36  1  0
 35 37  1  0
 12 35  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  26  27  28
M  SBL   1  1  31
M  SMT   1 \Si\nPr
M  SBV   1  31   -0.6891    0.6885
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  3  29  30  31
M  SBL   2  1  34
M  SMT   2 \Si\nPr
M  SBV   2  34   -0.7595   -0.3148
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  3  32  33  34
M  SBL   3  1  37
M  SMT   3 \S^i\nPr
M  SBV   3  37    0.6891    0.6885
M  STY  1   4 SUP
M  SLB  1   4   4
M  SAL   4  3  35  36  37
M  SBL   4  1  40
M  SMT   4 \S^i\nPr
M  SBV   4  40    0.7595   -0.3148
M  END
>  <MOL_ID>
molbank-2022-M1359-s003

>  <DOI>
10.3390/M1359

$$$$

File : molbank-2022-M1359-s003-mod.mol

 37 40  0  0  0  0  0  0  0  0999 V2000
   -0.9621    2.5676    0.6806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3806    1.3101    1.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8591    1.7792    0.8189 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0295    2.4112    0.7001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3530    3.6443    0.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0682    3.5943    0.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2315    1.8783    0.8550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6677    0.0756    1.4330 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0678    4.8738    0.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012    6.1320   -0.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2811    4.8859    0.0793 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1344   -1.3612    2.0662 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.6982   -0.2561    0.4044 Ni  0  0  0  0  0  0  0  0  0  0  0  0
    4.0166    0.3501    1.2162 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.5352   -0.8977   -1.6110 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -0.7285   -2.4790 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4943   -1.1474   -3.7959 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3224   -1.7361   -4.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2571   -1.9054   -3.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3661   -1.4904   -2.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7424   -0.1545   -2.0425 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6724   -1.6554   -1.2077 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8859   -2.4792   -3.8090 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2185   -2.1442   -5.5271 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5334   -0.9814   -4.6432 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7314   -0.4483    2.8804 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6179    0.2966    3.6193 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3229   -1.9093    2.6818 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5984    1.1647    1.7944 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7095    0.1164    1.8816 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0032    2.2554    0.8007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0675   -2.9455    1.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9690   -3.9928    1.7381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3720   -3.4627    1.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3086   -1.8598    3.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8540   -2.9258    4.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8242   -0.6359    3.9052 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  2  8  1  0
  5  9  1  0
  9 10  1  0
  9 11  2  0
  8 12  1  0
  3 13  1  0
  7 14  1  0
 13 14  1  0
 13 12  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 16 21  1  0
 20 22  1  0
 19 23  1  0
 18 24  1  0
 17 25  1  0
 26 27  1  0
 26 28  1  0
 14 26  1  0
 29 30  1  0
 29 31  1  0
 14 29  1  0
 32 33  1  0
 32 34  1  0
 12 32  1  0
 35 36  1  0
 35 37  1  0
 12 35  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  26  27  28
M  SBL   1  1  31
M  SMT   1 \Si\nPr
M  SBV   1  31   -0.6891    0.6885
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  3  29  30  31
M  SBL   2  1  34
M  SMT   2 \Si\nPr
M  SBV   2  34   -0.7595   -0.3148
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  3  32  33  34
M  SBL   3  1  37
M  SMT   3 \S^i\nPr
M  SBV   3  37    0.6891    0.6885
M  STY  1   4 SUP
M  SLB  1   4   4
M  SAL   4  3  35  36  37
M  SBL   4  1  40
M  SMT   4 \S^i\nPr
M  SBV   4  40    0.7595   -0.3148
M  END
>  <MOL_ID>
molbank-2022-M1359-s003-mod

>  <DOI>
10.3390/M1359

$$$$

File : molbank-2022-M1359-s002.mol

 37 40  0  0  0  0  0  0  0  0999 V2000
    0.7145    2.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4265    0.9063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4265    0.9063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4265    2.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1385    2.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4265    3.3756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4265    0.0813    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0799    0.0000 Ni  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4265    0.0813    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.2191   -0.9569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0035   -1.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1741   -2.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5604   -2.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2240   -2.3154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3946   -1.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6151   -0.6633    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1762   -1.2533    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8355   -2.8648    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7304   -3.3756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9557   -2.2748    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1859    0.3961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2930    1.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8383   -0.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1155   -0.6072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9095   -0.3941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9031   -1.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1155   -0.6072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9031   -1.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9095   -0.3941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1859    0.3961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8383   -0.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2930    1.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  2  8  1  0
  5  9  1  0
  9 10  1  0
  9 11  2  0
  8 12  1  0
  3 13  1  0
  7 14  1  0
 13 14  1  0
 13 12  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 16 21  1  0
 20 22  1  0
 19 23  1  0
 18 24  1  0
 17 25  1  0
 26 27  1  0
 26 28  1  0
 12 26  1  0
 29 30  1  0
 29 31  1  0
 12 29  1  0
 32 33  1  0
 32 34  1  0
 14 32  1  0
 35 36  1  0
 35 37  1  0
 14 35  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  26  27  28
M  SBL   1  1  31
M  SMT   1 \Si\nPr
M  SBV   1  31   -0.7595   -0.3148
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  3  29  30  31
M  SBL   2  1  34
M  SMT   2 \Si\nPr
M  SBV   2  34   -0.6891    0.6885
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  3  32  33  34
M  SBL   3  1  37
M  SMT   3 \S^i\nPr
M  SBV   3  37    0.6891    0.6885
M  STY  1   4 SUP
M  SLB  1   4   4
M  SAL   4  3  35  36  37
M  SBL   4  1  40
M  SMT   4 \S^i\nPr
M  SBV   4  40    0.7595   -0.3148
M  END
>  <MOL_ID>
molbank-2022-M1359-s002

>  <DOI>
10.3390/M1359

$$$$

File : molbank-2022-M1359-s002-mod.mol

 37 40  0  0  0  0  0  0  0  0999 V2000
    0.8839    1.3385    0.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4548    0.0692    0.5229 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7171   -0.3363    0.7149 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0108   -0.5585    0.9596 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3483    0.7516    0.4657 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2558    1.5600    0.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5370   -1.6601    1.4714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6281   -0.6483    0.8332 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7199    1.2325    0.3935 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0069    2.6148   -0.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6323    0.5205    0.7577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0754   -2.1365    1.6665 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.1757   -2.5040    0.5598 Ni  0  0  0  0  0  0  0  0  0  0  0  0
    3.0864   -3.2600    2.0357 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.1376   -3.2786   -1.4144 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2411   -3.9452   -1.9175 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2160   -4.4519   -3.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0876   -4.2910   -3.9926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0160   -3.6248   -3.4893 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0073   -3.1223   -2.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3429   -4.1019   -1.1515 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0703   -2.4722   -1.7059 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1175   -3.4673   -4.2556 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0683   -4.6851   -4.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2934   -5.1024   -3.6991 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7228   -1.4801    2.2593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2584   -2.3794    3.3753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5428   -0.0575    2.7929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8724   -3.5152    0.6921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0318   -4.7460    1.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2478   -3.0619    0.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9762   -3.4240    3.5284 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4313   -2.0469    3.9126 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8113   -4.3591    3.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6318   -3.4657    3.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7721   -4.9298    3.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8543   -3.0522    2.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  2  8  1  0
  5  9  1  0
  9 10  1  0
  9 11  2  0
  8 12  1  0
  3 13  1  0
  7 14  1  0
 13 14  1  0
 13 12  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 16 21  1  0
 20 22  1  0
 19 23  1  0
 18 24  1  0
 17 25  1  0
 26 27  1  0
 26 28  1  0
 12 26  1  0
 29 30  1  0
 29 31  1  0
 12 29  1  0
 32 33  1  0
 32 34  1  0
 14 32  1  0
 35 36  1  0
 35 37  1  0
 14 35  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  26  27  28
M  SBL   1  1  31
M  SMT   1 \Si\nPr
M  SBV   1  31   -0.7595   -0.3148
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  3  29  30  31
M  SBL   2  1  34
M  SMT   2 \Si\nPr
M  SBV   2  34   -0.6891    0.6885
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  3  32  33  34
M  SBL   3  1  37
M  SMT   3 \S^i\nPr
M  SBV   3  37    0.6891    0.6885
M  STY  1   4 SUP
M  SLB  1   4   4
M  SAL   4  3  35  36  37
M  SBL   4  1  40
M  SMT   4 \S^i\nPr
M  SBV   4  40    0.7595   -0.3148
M  END
>  <MOL_ID>
molbank-2022-M1359-s002-mod

>  <DOI>
10.3390/M1359

$$$$

File : molbank-2022-M1358-s002.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 86 90 2 0 1
M  V30 BEGIN ATOM
M  V30 1 O -6.204977 3.625991 0.000000 0
M  V30 2 C -6.204977 2.800991 0.000000 0
M  V30 3 C -6.919404 2.388491 0.000000 0
M  V30 4 C -7.633832 2.800991 0.000000 0
M  V30 5 C -8.348259 2.388491 0.000000 0
M  V30 6 C -8.348259 1.563490 0.000000 0
M  V30 7 C -7.633832 1.150990 0.000000 0
M  V30 8 C -6.919404 1.563490 0.000000 0
M  V30 9 N -6.204977 1.150990 0.000000 0
M  V30 10 N -5.490550 2.388491 0.000000 0
M  V30 11 C -4.776122 2.800991 0.000000 0
M  V30 12 C -4.061122 2.388491 0.000000 0
M  V30 13 O -4.061122 1.563490 0.000000 0
M  V30 14 C -4.776122 3.625991 0.000000 0
M  V30 15 C -5.490550 4.038492 0.000000 0
M  V30 16 C -4.061122 4.038492 0.000000 0
M  V30 17 O -3.346695 2.800991 0.000000 0
M  V30 18 C -2.635132 4.033908 0.000000 0
M  V30 19 C -3.346695 3.623127 0.000000 0
M  V30 20 O 2.711902 3.663231 0.000000 0
M  V30 21 C 2.711902 2.841095 0.000000 0
M  V30 22 C 1.999766 2.429741 0.000000 0
M  V30 23 C 1.287630 2.841095 0.000000 0
M  V30 24 C 0.575495 2.429741 0.000000 0
M  V30 25 C 0.575495 1.607605 0.000000 0
M  V30 26 C 1.287630 1.196823 0.000000 0
M  V30 27 C 1.999766 1.607605 0.000000 0
M  V30 28 N 3.423464 2.429741 0.000000 0
M  V30 29 C 4.135601 2.841095 0.000000 0
M  V30 30 C 4.847736 2.429741 0.000000 0
M  V30 31 O 4.847736 1.607605 0.000000 0
M  V30 32 C 4.135601 3.663231 0.000000 0
M  V30 33 N 2.711902 1.196823 0.000000 0
M  V30 34 C 3.423464 1.607605 0.000000 0
M  V30 35 O 4.138465 1.195105 0.000000 0
M  V30 36 C 3.421173 4.075731 0.000000 0
M  V30 37 C 4.850028 4.075731 0.000000 0
M  V30 38 O 5.559872 2.841095 0.000000 0
M  V30 39 C 6.271435 4.074012 0.000000 0
M  V30 40 C 5.559872 3.663231 0.000000 0
M  V30 41 O -7.642425 -1.607605 0.000000 0
M  V30 42 C -7.642425 -2.429741 0.000000 0
M  V30 43 C -8.354561 -2.841095 0.000000 0
M  V30 44 C -9.066124 -2.429741 0.000000 0
M  V30 45 C -9.778260 -2.841095 0.000000 0
M  V30 46 C -9.778260 -3.663231 0.000000 0
M  V30 47 C -9.066124 -4.074012 0.000000 0
M  V30 48 C -8.354561 -3.663231 0.000000 0
M  V30 49 N -6.930289 -2.841095 0.000000 0
M  V30 50 C -6.218154 -2.429741 0.000000 0
M  V30 51 C -5.506591 -2.841095 0.000000 0
M  V30 52 O -4.794455 -2.429741 0.000000 0
M  V30 53 O -5.506591 -3.663231 0.000000 0
M  V30 54 C -6.218154 -1.607605 0.000000 0
M  V30 55 N -7.642425 -4.074012 0.000000 0
M  V30 56 C -6.930289 -3.663231 0.000000 0
M  V30 57 O -6.215863 -4.075731 0.000000 0
M  V30 58 C -6.933154 -1.195105 0.000000 0
M  V30 59 C -5.503726 -1.195105 0.000000 0
M  V30 60 O 3.358152 -1.507344 0.000000 0
M  V30 61 C 3.358152 -2.329480 0.000000 0
M  V30 62 C 2.646017 -2.740834 0.000000 0
M  V30 63 C 1.933880 -2.329480 0.000000 0
M  V30 64 C 1.222318 -2.740834 0.000000 0
M  V30 65 C 1.222318 -3.562970 0.000000 0
M  V30 66 C 1.933880 -3.973752 0.000000 0
M  V30 67 C 2.646017 -3.562970 0.000000 0
M  V30 68 N 4.070288 -2.740834 0.000000 0
M  V30 69 C 4.781851 -2.329480 0.000000 0
M  V30 70 C 5.493986 -2.740834 0.000000 0
M  V30 71 N 6.206122 -2.329480 0.000000 0
M  V30 72 O 5.493986 -3.562970 0.000000 0
M  V30 73 C 4.781851 -1.507344 0.000000 0
M  V30 74 N 3.358152 -3.973752 0.000000 0
M  V30 75 C 4.070288 -3.562970 0.000000 0
M  V30 76 O 4.784716 -3.975470 0.000000 0
M  V30 77 C 4.067423 -1.094844 0.000000 0
M  V30 78 C 5.496851 -1.094844 0.000000 0
M  V30 79 C 6.920550 -2.741980 0.000000 0
M  V30 80 C 6.920550 -3.566980 0.000000 0
M  V30 81 C 7.634977 -3.979481 0.000000 0
M  V30 82 C 8.349405 -3.566980 0.000000 0
M  V30 83 C 8.349405 -2.741980 0.000000 0
M  V30 84 C 7.634977 -2.329480 0.000000 0
M  V30 85 O 9.063832 -2.329480 0.000000 0
M  V30 86 C 9.778260 -2.741980 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 18 19
M  V30 2 1 17 19
M  V30 3 1 12 17
M  V30 4 2 1 2
M  V30 5 1 2 3
M  V30 6 2 3 4
M  V30 7 1 4 5
M  V30 8 2 5 6
M  V30 9 1 6 7
M  V30 10 2 7 8
M  V30 11 1 3 8
M  V30 12 1 8 9
M  V30 13 1 2 10
M  V30 14 1 10 11
M  V30 15 1 11 12
M  V30 16 2 12 13
M  V30 17 1 11 14 CFG=1
M  V30 18 1 14 15
M  V30 19 1 14 16
M  V30 20 1 39 40
M  V30 21 1 38 40
M  V30 22 1 30 38
M  V30 23 2 20 21
M  V30 24 1 21 22
M  V30 25 2 22 23
M  V30 26 1 23 24
M  V30 27 2 24 25
M  V30 28 1 25 26
M  V30 29 2 26 27
M  V30 30 1 22 27
M  V30 31 1 21 28
M  V30 32 1 28 29
M  V30 33 1 29 30
M  V30 34 2 30 31
M  V30 35 1 29 32 CFG=1
M  V30 36 1 27 33
M  V30 37 1 33 34
M  V30 38 1 34 28
M  V30 39 2 34 35
M  V30 40 1 32 36
M  V30 41 1 32 37
M  V30 42 2 41 42
M  V30 43 1 42 43
M  V30 44 2 43 44
M  V30 45 1 44 45
M  V30 46 2 45 46
M  V30 47 1 46 47
M  V30 48 2 47 48
M  V30 49 1 43 48
M  V30 50 1 42 49
M  V30 51 1 49 50
M  V30 52 1 50 51
M  V30 53 1 51 52
M  V30 54 2 51 53
M  V30 55 1 50 54 CFG=1
M  V30 56 1 48 55
M  V30 57 1 55 56
M  V30 58 1 56 49
M  V30 59 2 56 57
M  V30 60 1 54 58
M  V30 61 1 54 59
M  V30 62 2 60 61
M  V30 63 1 61 62
M  V30 64 2 62 63
M  V30 65 1 63 64
M  V30 66 2 64 65
M  V30 67 1 65 66
M  V30 68 2 66 67
M  V30 69 1 62 67
M  V30 70 1 61 68
M  V30 71 1 68 69
M  V30 72 1 69 70
M  V30 73 1 70 71
M  V30 74 2 70 72
M  V30 75 1 69 73 CFG=1
M  V30 76 1 67 74
M  V30 77 1 74 75
M  V30 78 1 75 68
M  V30 79 2 75 76
M  V30 80 1 73 77
M  V30 81 1 73 78
M  V30 82 1 71 79
M  V30 83 2 79 80
M  V30 84 1 80 81
M  V30 85 2 81 82
M  V30 86 1 82 83
M  V30 87 2 83 84
M  V30 88 1 84 79
M  V30 89 1 83 85
M  V30 90 1 85 86
M  V30 END BOND
M  V30 BEGIN SGROUP
M  V30 1 SUP 1 ATOMS=(3 17 18 19) XBONDS=(1 3) LABEL=OEt CSTATE=(4 3 -
M  V30 -0.714427 -0.412500 0)
M  V30 2 SUP 2 ATOMS=(3 38 39 40) XBONDS=(1 22) LABEL=OEt CSTATE=(4 22 -
M  V30 -0.712136 -0.411354 0)
M  V30 END SGROUP
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2022-M1358-s002

>  <DOI>
10.3390/M1358

$$$$

File : molbank-2022-M1358-s002-mod.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 86 90 2 0 1
M  V30 BEGIN ATOM
M  V30 1 O -6.204977 3.625991 0.000000 0
M  V30 2 C -6.204977 2.800991 0.000000 0
M  V30 3 C -6.919404 2.388491 0.000000 0
M  V30 4 C -7.633832 2.800991 0.000000 0
M  V30 5 C -8.348259 2.388491 0.000000 0
M  V30 6 C -8.348259 1.563490 0.000000 0
M  V30 7 C -7.633832 1.150990 0.000000 0
M  V30 8 C -6.919404 1.563490 0.000000 0
M  V30 9 N -6.204977 1.150990 0.000000 0
M  V30 10 N -5.490550 2.388491 0.000000 0
M  V30 11 C -4.776122 2.800991 0.000000 0
M  V30 12 C -4.061122 2.388491 0.000000 0
M  V30 13 O -4.061122 1.563490 0.000000 0
M  V30 14 C -4.776122 3.625991 0.000000 0
M  V30 15 C -5.490550 4.038492 0.000000 0
M  V30 16 C -4.061122 4.038492 0.000000 0
M  V30 17 O -3.346695 2.800991 0.000000 0
M  V30 18 C -2.635132 4.033908 0.000000 0
M  V30 19 C -3.346695 3.623127 0.000000 0
M  V30 20 O 2.711902 3.663231 0.000000 0
M  V30 21 C 2.711902 2.841095 0.000000 0
M  V30 22 C 1.999766 2.429741 0.000000 0
M  V30 23 C 1.287630 2.841095 0.000000 0
M  V30 24 C 0.575495 2.429741 0.000000 0
M  V30 25 C 0.575495 1.607605 0.000000 0
M  V30 26 C 1.287630 1.196823 0.000000 0
M  V30 27 C 1.999766 1.607605 0.000000 0
M  V30 28 N 3.423464 2.429741 0.000000 0
M  V30 29 C 4.135601 2.841095 0.000000 0
M  V30 30 C 4.847736 2.429741 0.000000 0
M  V30 31 O 4.847736 1.607605 0.000000 0
M  V30 32 C 4.135601 3.663231 0.000000 0
M  V30 33 N 2.711902 1.196823 0.000000 0
M  V30 34 C 3.423464 1.607605 0.000000 0
M  V30 35 O 4.138465 1.195105 0.000000 0
M  V30 36 C 3.421173 4.075731 0.000000 0
M  V30 37 C 4.850028 4.075731 0.000000 0
M  V30 38 O 5.559872 2.841095 0.000000 0
M  V30 39 C 6.271435 4.074012 0.000000 0
M  V30 40 C 5.559872 3.663231 0.000000 0
M  V30 41 O -7.642425 -1.607605 0.000000 0
M  V30 42 C -7.642425 -2.429741 0.000000 0
M  V30 43 C -8.354561 -2.841095 0.000000 0
M  V30 44 C -9.066124 -2.429741 0.000000 0
M  V30 45 C -9.778260 -2.841095 0.000000 0
M  V30 46 C -9.778260 -3.663231 0.000000 0
M  V30 47 C -9.066124 -4.074012 0.000000 0
M  V30 48 C -8.354561 -3.663231 0.000000 0
M  V30 49 N -6.930289 -2.841095 0.000000 0
M  V30 50 C -6.218154 -2.429741 0.000000 0
M  V30 51 C -5.506591 -2.841095 0.000000 0
M  V30 52 O -4.794455 -2.429741 0.000000 0
M  V30 53 O -5.506591 -3.663231 0.000000 0
M  V30 54 C -6.218154 -1.607605 0.000000 0
M  V30 55 N -7.642425 -4.074012 0.000000 0
M  V30 56 C -6.930289 -3.663231 0.000000 0
M  V30 57 O -6.215863 -4.075731 0.000000 0
M  V30 58 C -6.933154 -1.195105 0.000000 0
M  V30 59 C -5.503726 -1.195105 0.000000 0
M  V30 60 O 3.358152 -1.507344 0.000000 0
M  V30 61 C 3.358152 -2.329480 0.000000 0
M  V30 62 C 2.646017 -2.740834 0.000000 0
M  V30 63 C 1.933880 -2.329480 0.000000 0
M  V30 64 C 1.222318 -2.740834 0.000000 0
M  V30 65 C 1.222318 -3.562970 0.000000 0
M  V30 66 C 1.933880 -3.973752 0.000000 0
M  V30 67 C 2.646017 -3.562970 0.000000 0
M  V30 68 N 4.070288 -2.740834 0.000000 0
M  V30 69 C 4.781851 -2.329480 0.000000 0
M  V30 70 C 5.493986 -2.740834 0.000000 0
M  V30 71 N 6.206122 -2.329480 0.000000 0
M  V30 72 O 5.493986 -3.562970 0.000000 0
M  V30 73 C 4.781851 -1.507344 0.000000 0
M  V30 74 N 3.358152 -3.973752 0.000000 0
M  V30 75 C 4.070288 -3.562970 0.000000 0
M  V30 76 O 4.784716 -3.975470 0.000000 0
M  V30 77 C 4.067423 -1.094844 0.000000 0
M  V30 78 C 5.496851 -1.094844 0.000000 0
M  V30 79 C 6.920550 -2.741980 0.000000 0
M  V30 80 C 6.920550 -3.566980 0.000000 0
M  V30 81 C 7.634977 -3.979481 0.000000 0
M  V30 82 C 8.349405 -3.566980 0.000000 0
M  V30 83 C 8.349405 -2.741980 0.000000 0
M  V30 84 C 7.634977 -2.329480 0.000000 0
M  V30 85 O 9.063832 -2.329480 0.000000 0
M  V30 86 C 9.778260 -2.741980 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 18 19
M  V30 2 1 17 19
M  V30 3 1 12 17
M  V30 4 2 1 2
M  V30 5 1 2 3
M  V30 6 2 3 4
M  V30 7 1 4 5
M  V30 8 2 5 6
M  V30 9 1 6 7
M  V30 10 2 7 8
M  V30 11 1 3 8
M  V30 12 1 8 9
M  V30 13 1 2 10
M  V30 14 1 10 11
M  V30 15 1 11 12
M  V30 16 2 12 13
M  V30 17 1 11 14 CFG=1
M  V30 18 1 14 15
M  V30 19 1 14 16
M  V30 20 1 39 40
M  V30 21 1 38 40
M  V30 22 1 30 38
M  V30 23 2 20 21
M  V30 24 1 21 22
M  V30 25 2 22 23
M  V30 26 1 23 24
M  V30 27 2 24 25
M  V30 28 1 25 26
M  V30 29 2 26 27
M  V30 30 1 22 27
M  V30 31 1 21 28
M  V30 32 1 28 29
M  V30 33 1 29 30
M  V30 34 2 30 31
M  V30 35 1 29 32 CFG=1
M  V30 36 1 27 33
M  V30 37 1 33 34
M  V30 38 1 34 28
M  V30 39 2 34 35
M  V30 40 1 32 36
M  V30 41 1 32 37
M  V30 42 2 41 42
M  V30 43 1 42 43
M  V30 44 2 43 44
M  V30 45 1 44 45
M  V30 46 2 45 46
M  V30 47 1 46 47
M  V30 48 2 47 48
M  V30 49 1 43 48
M  V30 50 1 42 49
M  V30 51 1 49 50
M  V30 52 1 50 51
M  V30 53 1 51 52
M  V30 54 2 51 53
M  V30 55 1 50 54 CFG=1
M  V30 56 1 48 55
M  V30 57 1 55 56
M  V30 58 1 56 49
M  V30 59 2 56 57
M  V30 60 1 54 58
M  V30 61 1 54 59
M  V30 62 2 60 61
M  V30 63 1 61 62
M  V30 64 2 62 63
M  V30 65 1 63 64
M  V30 66 2 64 65
M  V30 67 1 65 66
M  V30 68 2 66 67
M  V30 69 1 62 67
M  V30 70 1 61 68
M  V30 71 1 68 69
M  V30 72 1 69 70
M  V30 73 1 70 71
M  V30 74 2 70 72
M  V30 75 1 69 73 CFG=1
M  V30 76 1 67 74
M  V30 77 1 74 75
M  V30 78 1 75 68
M  V30 79 2 75 76
M  V30 80 1 73 77
M  V30 81 1 73 78
M  V30 82 1 71 79
M  V30 83 2 79 80
M  V30 84 1 80 81
M  V30 85 2 81 82
M  V30 86 1 82 83
M  V30 87 2 83 84
M  V30 88 1 84 79
M  V30 89 1 83 85
M  V30 90 1 85 86
M  V30 END BOND
M  V30 BEGIN SGROUP
M  V30 1 SUP 1 ATOMS=(3 17 18 19) XBONDS=(1 3) LABEL=OEt CSTATE=(4 3 -
M  V30 -0.714427 -0.412500 0)
M  V30 2 SUP 2 ATOMS=(3 38 39 40) XBONDS=(1 22) LABEL=OEt CSTATE=(4 22 -
M  V30 -0.712136 -0.411354 0)
M  V30 END SGROUP
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2022-M1358-s002-mod

>  <DOI>
10.3390/M1358

$$$$

File : molbank-2022-M1357-s002.mol

 26 28  0  0  0  0  0  0  0  0999 V2000
   -0.4652    2.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4652    1.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2493    0.9953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9638    1.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9638    2.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2493    2.6453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0783    0.8557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7427    0.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0778    0.1883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6782    2.6453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3927    2.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6782    3.4703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1796    2.6453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8941    2.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6298   -0.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1552   -0.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9802   -0.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3927   -1.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9802   -2.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1552   -2.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7427   -1.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3927   -2.7558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9802   -3.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6298   -1.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3418   -1.6609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0822   -1.6609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 24 25  2  0
 24 26  1  0
 15 24  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  2  7  1  0
  7  8  1  0
  8  9  2  0
  9  3  1  0
  5 10  1  0
 10 11  1  0
 10 12  2  0
  1 13  1  0
 13 14  1  0
  9 15  1  0
  8 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 19 22  1  0
 22 23  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  24  25  26
M  SBL   1  1   3
M  SMT   1 CO2H
M  SBV   1   3    0.0000    0.8250
M  END
>  <MOL_ID>
molbank-2022-M1357-s002

>  <DOI>
10.3390/M1357

$$$$

File : molbank-2022-M1357-s002-mod.mol

 26 28  0  0  0  0  0  0  0  0999 V2000
   -0.4701   -5.4764   -1.5603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6146   -4.4074   -0.6742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9544   -3.1353   -1.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1343   -2.9388   -2.5373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9870   -4.0152   -3.4124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6538   -5.2838   -2.9128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4981   -4.3016    0.6649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7353   -3.0389    1.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0200   -2.2578    0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1802   -3.8208   -4.8566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0204   -4.9839   -5.8014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4681   -2.7244   -5.2877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1479   -6.7102   -1.0883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0158   -7.7587   -2.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3449   -0.7863    0.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6917   -2.5755    2.4733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7417   -1.8157    2.9923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6973   -1.3853    4.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6100   -1.7065    5.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4365   -2.4620    4.5906 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3969   -2.9011    3.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5697   -1.2801    6.3924 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5779   -1.6461    7.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0660    0.0107   -0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9999   -0.5578   -0.0248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1111    1.3522    0.0052 O   0  0  0  0  0  0  0  0  0  0  0  0
 24 25  2  0
 24 26  1  0
 15 24  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  2  7  1  0
  7  8  1  0
  8  9  2  0
  9  3  1  0
  5 10  1  0
 10 11  1  0
 10 12  2  0
  1 13  1  0
 13 14  1  0
  9 15  1  0
  8 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 19 22  1  0
 22 23  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  24  25  26
M  SBL   1  1   3
M  SMT   1 CO2H
M  SBV   1   3    0.0000    0.8250
M  END
>  <MOL_ID>
molbank-2022-M1357-s002-mod

>  <DOI>
10.3390/M1357

$$$$

File : molbank-2022-M1356-s002.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C -0.714471 -0.046379 0.000000 0
M  V30 2 C -0.714471 -0.871379 0.000000 0
M  V30 3 N -0.000000 -1.283879 0.000000 0
M  V30 4 C 0.714471 -0.871379 0.000000 0
M  V30 5 C 0.714471 -0.046379 0.000000 0
M  V30 6 C -0.000000 0.366121 0.000000 0
M  V30 7 C -1.427682 -1.283152 0.000000 0
M  V30 8 C 1.427682 -1.283152 0.000000 0
M  V30 9 C -2.142153 -0.870652 0.000000 0
M  V30 10 C -2.856624 -1.283152 0.000000 0
M  V30 11 C -2.856624 -2.108152 0.000000 0
M  V30 12 C -2.142153 -2.520652 0.000000 0
M  V30 13 N -1.427682 -2.108152 0.000000 0
M  V30 14 N 1.427682 -2.108152 0.000000 0
M  V30 15 C 2.142153 -2.520652 0.000000 0
M  V30 16 C 2.856624 -2.108152 0.000000 0
M  V30 17 C 2.856624 -1.283152 0.000000 0
M  V30 18 C 2.142153 -0.870652 0.000000 0
M  V30 19 C -0.000000 1.189666 0.000000 0
M  V30 20 C 0.667440 1.674589 0.000000 0
M  V30 21 C 0.412500 2.459211 0.000000 0
M  V30 22 C -0.412500 2.459211 0.000000 0
M  V30 23 N -0.667440 1.674589 0.000000 0
M  V30 24 C -1.449337 1.420535 0.000000 0
M  V30 25 C -2.060303 1.970651 0.000000 0
M  V30 26 C -2.670459 2.520652 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 2 3 4
M  V30 4 1 4 5
M  V30 5 2 5 6
M  V30 6 1 6 1
M  V30 7 1 2 7
M  V30 8 1 4 8
M  V30 9 2 7 9
M  V30 10 1 9 10
M  V30 11 2 10 11
M  V30 12 1 11 12
M  V30 13 2 12 13
M  V30 14 1 13 7
M  V30 15 2 8 14
M  V30 16 1 14 15
M  V30 17 2 15 16
M  V30 18 1 16 17
M  V30 19 2 17 18
M  V30 20 1 18 8
M  V30 21 1 6 19
M  V30 22 2 19 20
M  V30 23 1 20 21
M  V30 24 2 21 22
M  V30 25 1 22 23
M  V30 26 1 23 19
M  V30 27 1 23 24
M  V30 28 1 24 25
M  V30 29 3 25 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2022-M1356-s002

>  <DOI>
10.3390/M1356

$$$$

File : molbank-2022-M1356-s002-mod.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C  0.761871 5.725841 -0.038601 0
M  V30 2 C  1.536078 6.880624 -0.065977 0
M  V30 3 N  2.859693 6.810341 -0.107714 0
M  V30 4 C  3.498891 5.648483 -0.119990 0
M  V30 5 C  2.796621 4.448678 -0.089664 0
M  V30 6 C  1.398288 4.479571 -0.045263 0
M  V30 7 C  0.872765 8.208011 -0.054088 0
M  V30 8 C  4.981947 5.628502 -0.167165 0
M  V30 9 C  1.645544 9.366424 -0.081029 0
M  V30 10 C  1.012409 10.597808 -0.073862 0
M  V30 11 C  -0.373841 10.629236 -0.029871 0
M  V30 12 C  -1.078523 9.439355 -0.000005 0
M  V30 13 N  -0.451082 8.281384 -0.012365 0
M  V30 14 N  5.624013 4.467777 -0.179979 0
M  V30 15 C  6.939004 4.406378 -0.221951 0
M  V30 16 C  7.703053 5.558953 -0.254865 0
M  V30 17 C  7.071578 6.794149 -0.242896 0
M  V30 18 C  5.687932 6.828546 -0.203417 0
M  V30 19 C  0.613457 3.227890 -0.012466 0
M  V30 20 C  1.052171 1.995332 -0.394974 0
M  V30 21 C  -0.007733 1.095943 -0.201602 0
M  V30 22 C  -1.056824 1.795673 0.283984 0
M  V30 23 N  -0.686005 3.100146 0.408360 0
M  V30 24 C  -1.535056 4.186731 0.903003 0
M  V30 25 C  -2.222455 4.827039 -0.230255 0
M  V30 26 C  -2.770693 5.337718 -1.134089 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 6 1 6 1
M  V30 2 1 2 3
M  V30 7 1 2 7
M  V30 3 2 3 4
M  V30 4 1 4 5
M  V30 8 1 4 8
M  V30 5 2 5 6
M  V30 21 1 6 19
M  V30 9 2 7 9
M  V30 14 1 13 7
M  V30 15 2 8 14
M  V30 20 1 18 8
M  V30 10 1 9 10
M  V30 11 2 10 11
M  V30 12 1 11 12
M  V30 13 2 12 13
M  V30 16 1 14 15
M  V30 17 2 15 16
M  V30 18 1 16 17
M  V30 19 2 17 18
M  V30 22 2 19 20
M  V30 26 1 23 19
M  V30 23 1 20 21
M  V30 24 2 21 22
M  V30 25 1 22 23
M  V30 27 1 23 24
M  V30 28 1 24 25
M  V30 29 3 25 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2022-M1356-s002-mod

>  <DOI>
10.3390/M1356

$$$$

File : molbank-2022-M1355-s003.mol

 28 31  0  0  0  0  0  0  0  0999 V2000
   -1.6505    0.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4137    1.1535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4113    1.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8245    0.4402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6495    0.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0613    1.1558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6482    1.8699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8232    1.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0623   -0.2770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0627   -0.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8873   -0.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2988   -0.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8873   -1.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0623   -1.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6508   -0.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6515   -0.9884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8258   -0.9937    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8265   -0.9888    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0627   -1.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8877   -1.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2988   -0.9884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8877   -0.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8262    1.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6512    1.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0637    1.1535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8262    0.4390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8258   -1.8699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8265   -1.8649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  1  9  1  0
  5 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  9  1  0
 15 17  1  0
 16 18  1  0
 10 16  2  0
 16 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 10  1  0
  2 23  2  0
 23 24  1  0
 24 25  2  0
 25  1  1  0
  1 26  2  0
 26  2  1  0
 17 27  1  0
 18 28  1  0
M  END
>  <MOL_ID>
molbank-2022-M1355-s003

>  <DOI>
10.3390/M1355

$$$$

File : molbank-2022-M1355-s003-mod.mol

 28 31  0  0  0  0  0  0  0  0999 V2000
   -3.5902   -1.0356    0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4990    1.0043    0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2240    1.7633    0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2496    3.0888    0.0307 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1329    3.8032    0.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1130    3.1756    0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1739    1.7925    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0126    1.0758    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5143   -2.5154    0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2087    5.2831    0.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6813   -3.2764    0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6055   -4.6542   -0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3736   -5.2860   -0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2090   -4.5441   -0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2686   -3.1566   -0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4543    5.9243    0.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7844   -2.2070   -0.0057 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9385    4.9746    0.0576 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5139    7.3118    0.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3494    8.0537    0.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8825    7.4218    0.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9583    6.0440    0.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7104    1.6918    0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8970    0.9752    0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8361   -0.4079    0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4734   -0.3211    0.0119 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5237   -2.0516    1.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1808    4.8045    1.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  1  9  1  0
  5 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  9  1  0
 15 17  1  0
 16 18  1  0
 10 16  2  0
 16 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 10  1  0
  2 23  2  0
 23 24  1  0
 24 25  2  0
 25  1  1  0
  1 26  2  0
 26  2  1  0
 17 27  1  0
 18 28  1  0
M  END
>  <MOL_ID>
molbank-2022-M1355-s003-mod

>  <DOI>
10.3390/M1355

$$$$

File : molbank-2022-M1355-s002.mol

 28 31  0  0  0  0  0  0  0  0999 V2000
   -1.6505    0.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4137    1.0721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4113    1.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8245    0.3588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6495    0.3595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0613    1.0744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6482    1.7885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8232    1.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0623   -0.3584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0627   -0.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8873   -0.3595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2988   -1.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8873   -1.7885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0623   -1.7885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6508   -1.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6515   -1.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8258   -1.0751    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8265   -1.0702    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4128   -0.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2431   -1.6535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0627   -1.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8877   -1.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2988   -1.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8877   -0.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8262    1.7866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6512    1.7866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0637    1.0721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8262    0.3576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  1  9  1  0
  5 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  9  1  0
 15 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
 10 16  2  0
 16 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 10  1  0
  2 25  2  0
 25 26  1  0
 26 27  2  0
 27  1  1  0
  1 28  2  0
 28  2  1  0
M  END
>  <MOL_ID>
molbank-2022-M1355-s002

>  <DOI>
10.3390/M1355

$$$$

File : molbank-2022-M1355-s002-mod.mol

 28 31  0  0  0  0  0  0  0  0999 V2000
    0.6046   -2.8153   -0.9874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4731   -3.4878    0.9461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1836   -3.1240    2.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6229   -4.0800    3.0035 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2620   -3.7966    4.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4934   -2.4722    4.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0472   -1.4505    3.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3771   -1.7816    2.5143 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0779   -1.7145   -1.8593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7357   -4.8973    5.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7452   -2.0007   -3.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1898   -0.9721   -3.8536 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9702    0.3454   -3.4891 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3048    0.6432   -2.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8516   -0.3807   -1.4950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5093   -6.2311    4.6373 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6593   -6.6078    3.1406 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0225    1.8097    0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6275   -8.4215    3.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9576   -7.2550    5.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6235   -6.9572    6.6340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8485   -5.6397    6.9954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4034   -4.6111    6.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2746   -4.8302    0.6315 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3897   -5.1613   -0.5392 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8356   -4.1397   -1.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0293   -2.5317    0.1419 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  1  9  1  0
  5 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  9  1  0
 15 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
 10 16  2  0
 16 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 10  1  0
  2 25  2  0
 25 26  1  0
 26 27  2  0
 27  1  1  0
  1 28  2  0
 28  2  1  0
M  END
>  <MOL_ID>
molbank-2022-M1355-s002-mod

>  <DOI>
10.3390/M1355

$$$$

File : molbank-2022-M1353-s003.mol

 40 43  0  0  0  0  0  0  0  0999 V2000
   -6.4133    0.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4133   -0.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6164    0.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8195    0.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6164   -0.8510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8195   -0.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9967   -1.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4029   -1.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1998   -1.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1998   -0.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9945   -0.6375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2800   -0.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5656   -0.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8511   -0.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8428   -0.5116    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.4253   -1.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3997   -1.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8072   -0.5001    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.3897    0.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4353    0.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6322   -0.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0496   -1.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8746   -1.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2821   -0.4829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8647    0.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0397    0.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2553   -1.2261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3905   -1.0835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6164    1.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2383   -0.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4563    0.8063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6622    0.5935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2178   -0.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7229   -0.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2280   -0.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7332   -0.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2178   -0.9908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7126   -0.1158    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.7332    0.4674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2383   -0.4075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1
  1  3  1  1
  3  4  1  1
  2  5  1  1
  5  6  1  1
  4  6  1  1
  2  7  1  1
  6  8  1  1
  7  9  1  1
  8  9  1  1
  3 10  1  1
  9 10  1  1
  6 11  1  1
 11 12  1  1
 12 13  1  1
 13 14  1  1
 15 16  1  1
 16 17  1  1
 17 18  1  1
 18 19  1  1
 19 20  1  1
 20 15  1  1
 18 21  1  1
 21 22  2  0
 22 23  1  1
 23 24  2  0
 24 25  1  1
 25 26  2  0
 26 21  1  1
 14 15  1  1
 15 27  1  1
 18 28  1  1
  3 29  1  1
  2 30  1  1
 31 32  1  0
 26 31  1  1
 33 34  1  1
 34 35  2  0
 35 36  1  1
 33 37  2  0
 33 38  1  1
 36 39  2  0
 36 40  1  1
M  CHG  3  15   1  18   1  38  -1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  31  32
M  SBL   1  1  36
M  SMT   1 OCH3
M  SBV   1 36   -9.8438   28.9502
M  END
>  <MOL_ID>
molbank-2022-M1353-s003

>  <DOI>
10.3390/M1353

$$$$

File : molbank-2022-M1353-s002.mol

 38 41  0  0  0  0  0  0  0  0999 V2000
   -6.7597    0.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7597   -0.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9628    0.6109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1659    0.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9628   -0.6411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1659   -0.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3431   -1.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7493   -1.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5462   -0.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5462    0.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3409   -0.4276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6265   -0.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9120   -0.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1975   -0.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1892   -0.3017    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.7717   -1.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0533   -1.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4608   -0.2902    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0433    0.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7817    0.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2858   -0.2845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7032   -0.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5282   -0.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9357   -0.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5183    0.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6933    0.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6017   -1.0162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0441   -0.8736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1099    1.0162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3158    0.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3225   -0.0687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8277    0.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3328   -0.0687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8379    0.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3225   -0.6520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8174    0.2229    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.8379    0.8062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3431   -0.0687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1
  1  3  1  1
  3  4  1  1
  2  5  1  1
  5  6  1  1
  4  6  1  1
  2  7  1  1
  6  8  1  1
  7  9  1  1
  8  9  1  1
  3 10  1  1
  9 10  1  1
  6 11  1  1
 11 12  1  1
 12 13  1  1
 13 14  1  1
 15 16  1  1
 16 17  1  1
 17 18  1  1
 18 19  1  1
 19 20  1  1
 20 15  1  1
 18 21  1  1
 21 22  2  0
 22 23  1  1
 23 24  2  0
 24 25  1  1
 25 26  2  0
 26 21  1  1
 14 15  1  1
 15 27  1  1
 18 28  1  1
 29 30  1  0
 26 29  1  1
 31 32  1  1
 32 33  2  0
 33 34  1  1
 31 35  2  0
 31 36  1  1
 34 37  2  0
 34 38  1  1
M  CHG  3  15   1  18   1  36  -1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  29  30
M  SBL   1  1  34
M  SMT   1 OCH3
M  SBV   1 34   -9.1159   19.8359
M  END
>  <MOL_ID>
molbank-2022-M1353-s002

>  <DOI>
10.3390/M1353

$$$$

File : molbank-2022-M1352-s001.mol

 38 41  0  0  0  0  0  0  0  0999 V2000
    2.4311    2.1960    0.0766 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4413    1.4676    0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1211    1.9497    0.0327 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0713    3.3728    0.0649 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3932    3.7372   -0.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5185    3.7178    0.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0308    1.1286   -0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2118    1.8357    0.0051 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0465    2.8382    0.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5491    1.4174   -0.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9527    0.0819   -0.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2255   -0.7216   -0.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3088   -0.2665   -0.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5925   -1.3120   -0.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2899    0.7181   -0.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3420    0.4459   -0.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9130    2.0523   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6700    2.8293    0.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5570    2.3952    0.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2939    3.4469    0.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9323   -0.1713   -0.0459 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3258   -0.6806   -0.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5134    0.0211   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6591   -0.8372   -0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2795   -2.1646   -0.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5907   -2.3673   -0.1103 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2175   -3.3313   -0.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8951   -4.0839   -0.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2180   -3.8053    0.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6414   -2.8676   -0.4465 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7108   -2.6549   -1.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3497   -3.6762   -0.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0308   -1.6085    0.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0662   -1.3301    0.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9861   -1.8300    1.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1020   -0.4259    0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2615    0.3621    0.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3651   -0.0122   -0.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 23  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 26  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 36  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2022-M1352-s001

>  <DOI>
10.3390/M1352

$$$$

File : molbank-2022-M1351-s002.mol

 28 31  0  0  0  0  0  0  0  0  1 V2000
   17.0513   -9.9042    0.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3037   -8.8178    0.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8794   -7.6228    0.4346 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2030   -7.5141    0.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9507   -8.6005    0.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3748   -9.7956    0.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7787   -6.3192    0.4564 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1020   -6.2107    0.3813 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8497   -7.2971    0.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2739   -8.4920    0.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9802   -8.9263    0.4129 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   21.0216   -9.5784   -0.0600 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.3482   -9.6081   -0.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7204  -10.8741   -0.3187 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6239  -11.6266   -0.3313 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5739  -10.8259   -0.1714 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.9698  -11.3105   -0.4506 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0664  -10.5579   -0.4380 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.9671   -9.2407   -0.2826 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7714   -8.6763   -0.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6721   -7.3590    0.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7686   -6.6065    0.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9643   -7.1711   -0.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0636   -8.4880   -0.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2630   -9.0629   -0.2700 Br  0  0  0  0  0  0  0  0  0  0  0  0
   27.0602   -6.4174   -0.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2608   -6.9896   -0.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.9554   -5.0915   -0.1146 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
M  END
>  <MOL_ID>
molbank-2022-M1351-s002

>  <DOI>
10.3390/M1351

$$$$

File : molbank-2022-M1350-s002.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C -2.142738 3.298961 0.000000 0
M  V30 2 C -2.142738 2.474221 0.000000 0
M  V30 3 C -1.428492 2.061851 0.000000 0
M  V30 4 C -0.714246 2.474221 0.000000 0
M  V30 5 C -0.714246 3.298961 0.000000 0
M  V30 6 C -1.428492 3.711331 0.000000 0
M  V30 7 N 0.000000 2.061851 0.000000 0
M  V30 8 C 0.714246 2.474221 0.000000 0
M  V30 9 C 0.714246 3.298961 0.000000 0
M  V30 10 C 0.000000 3.711331 0.000000 0
M  V30 11 C 0.000000 1.237110 0.000000 0
M  V30 12 C 0.714246 0.824740 0.000000 0
M  V30 13 O -0.714246 0.824740 0.000000 0
M  V30 14 C 1.428492 1.237110 0.000000 0
M  V30 15 C 0.714246 0.000000 0.000000 0
M  V30 16 C 0.000000 -0.412370 0.000000 0
M  V30 17 C 0.000000 -1.237110 0.000000 0
M  V30 18 C 0.714246 -1.649480 0.000000 0
M  V30 19 C 1.428492 -1.237110 0.000000 0
M  V30 20 C 1.428492 -0.412370 0.000000 0
M  V30 21 C 0.714246 -2.474221 0.000000 0
M  V30 22 C 1.428492 -2.886590 0.000000 0
M  V30 23 C 1.428492 -3.711331 0.000000 0
M  V30 24 C 2.142738 -2.474221 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 2 3 4
M  V30 4 1 4 5
M  V30 5 2 5 6
M  V30 6 1 6 1
M  V30 7 1 4 7
M  V30 8 1 7 8
M  V30 9 1 8 9
M  V30 10 1 9 10
M  V30 11 1 10 5
M  V30 12 1 7 11
M  V30 13 1 11 12
M  V30 14 2 11 13
M  V30 15 1 12 14
M  V30 16 1 12 15
M  V30 17 2 15 16
M  V30 18 1 16 17
M  V30 19 2 17 18
M  V30 20 1 18 19
M  V30 21 2 19 20
M  V30 22 1 20 15
M  V30 23 1 18 21
M  V30 24 1 21 22
M  V30 25 1 22 23
M  V30 26 1 22 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2022-M1350-s002

>  <DOI>
10.3390/M1350

$$$$

File : molbank-2022-M1349-s002.mol

 38 39  0  0  0  0  0  0  0  0999 V2000
   -0.2076    0.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5330    0.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5280   -0.7124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2816   -0.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2866   -0.7675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5572    0.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3044    1.1853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8684   -0.0827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4747    1.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0011   -1.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0011   -2.0050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7155   -0.7675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7155    0.0575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1280   -0.0530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5124   -0.9810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9902    0.4047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2816    0.8121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5572   -0.4305    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2076   -0.4106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3044    2.0103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2612    2.0025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2397    1.6181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5330    0.8671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1164    0.6255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8877    1.7686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3249   -0.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3249   -1.7510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1218   -0.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7051   -1.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5020   -1.0823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7155   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1322    0.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3353    0.0845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9228    0.7989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3457    1.0949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5124   -0.0719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2165   -1.4948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2926   -2.0103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  6  4  1  0
  4  5  1  0
  7  6  1  0
  6  8  1  0
  8  1  1  0
  1  9  1  0
  9  7  1  0
  5 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
  4 16  1  0
  4 17  1  0
  6 18  1  6
  1 19  1  6
  7 20  1  0
  9 21  1  0
  9 22  1  0
  2 23  1  0
  2 24  1  0
  7 25  1  0
  3 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 28  1  0
 33 34  1  0
 32 35  1  0
 31 36  1  0
 30 37  1  0
 29 38  1  0
M  END
>  <MOL_ID>
molbank-2022-M1349-s002

>  <DOI>
10.3390/M1349

$$$$

File : molbank-2022-M1348-s002.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 52 62 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C -2.857996 -1.819584 0.000000 0
M  V30 2 C -3.572423 -1.407084 0.000000 0
M  V30 3 C -3.572423 -0.582083 0.000000 0
M  V30 4 C -2.857996 -0.169583 0.000000 0
M  V30 5 C -2.143569 -0.582083 0.000000 0
M  V30 6 C -2.143569 -1.407084 0.000000 0
M  V30 7 C -4.286851 -0.169583 0.000000 0
M  V30 8 N -1.429142 -1.819584 0.000000 0
M  V30 9 O -1.429142 -0.169583 0.000000 0
M  V30 10 C -1.473829 -1.089115 0.000000 0
M  V30 11 C -1.429142 0.655417 0.000000 0
M  V30 12 C -0.714714 1.067917 0.000000 0
M  V30 13 N -0.000287 0.655417 0.000000 0
M  V30 14 C 0.714141 1.067917 0.000000 0
M  V30 15 C 1.428568 0.655417 0.000000 0
M  V30 16 C -0.000287 1.480418 0.000000 0
M  V30 17 O 1.428568 -0.169583 0.000000 0
M  V30 18 C 2.142996 -0.582083 0.000000 0
M  V30 19 C 2.857423 -0.169583 0.000000 0
M  V30 20 C 3.572423 -0.582083 0.000000 0
M  V30 21 C 3.572423 -1.407084 0.000000 0
M  V30 22 C 2.857423 -1.819584 0.000000 0
M  V30 23 C 2.142996 -1.407084 0.000000 0
M  V30 24 N 1.428568 -1.819584 0.000000 0
M  V30 25 C 1.469246 -1.046719 0.000000 0
M  V30 26 C 4.286851 -0.169583 0.000000 0
M  V30 27 C -1.301954 -0.745365 0.000000 0
M  V30 28 O -0.528516 -0.294479 0.000000 0
M  V30 29 C -0.399610 0.199948 0.000000 0
M  V30 30 C 0.373828 0.199948 0.000000 0
M  V30 31 O 0.523933 -0.315677 0.000000 0
M  V30 32 C 1.276172 -0.702968 0.000000 0
M  V30 33 C 0.714141 1.892918 0.000000 0
M  V30 34 C 0.714141 2.717918 0.000000 0
M  V30 35 C -0.000287 3.130418 0.000000 0
M  V30 36 C -0.714714 2.717918 0.000000 0
M  V30 37 C -0.714714 1.892918 0.000000 0
M  V30 38 O -1.429142 1.480418 0.000000 0
M  V30 39 C -2.143569 1.892918 0.000000 0
M  V30 40 C -2.857996 1.480418 0.000000 0
M  V30 41 O -3.572423 1.892918 0.000000 0
M  V30 42 C -3.572423 2.717918 0.000000 0
M  V30 43 C -1.559767 -2.550053 0.000000 0
M  V30 44 C -1.044141 -3.065678 0.000000 0
M  V30 45 O -0.507318 -2.700730 0.000000 0
M  V30 46 C -0.184766 -3.130418 0.000000 0
M  V30 47 C 0.459765 -3.130418 0.000000 0
M  V30 48 O 0.674609 -2.657762 0.000000 0
M  V30 49 C 1.319141 -3.065678 0.000000 0
M  V30 50 C 1.748829 -2.635990 0.000000 0
M  V30 51 Na -0.129193 -1.635104 0.000000 0 CHG=1
M  V30 52 Br 2.850678 1.722890 0.000000 0 CHG=-1
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 2 3 4
M  V30 4 1 4 5
M  V30 5 2 5 6
M  V30 6 1 6 1
M  V30 7 1 3 7
M  V30 8 1 6 8
M  V30 9 1 5 9
M  V30 10 1 8 10
M  V30 11 1 9 11
M  V30 12 1 11 12
M  V30 13 1 12 13
M  V30 14 1 13 14
M  V30 15 1 14 15
M  V30 16 1 13 16
M  V30 17 1 15 17
M  V30 18 1 17 18
M  V30 19 2 18 19
M  V30 20 1 19 20
M  V30 21 2 20 21
M  V30 22 1 21 22
M  V30 23 2 22 23
M  V30 24 1 23 18
M  V30 25 1 23 24
M  V30 26 1 24 25
M  V30 27 1 20 26
M  V30 28 1 10 27
M  V30 29 1 27 28
M  V30 30 1 28 29
M  V30 31 1 29 30
M  V30 32 1 30 31
M  V30 33 1 31 32
M  V30 34 1 32 25
M  V30 35 2 16 33
M  V30 36 1 33 34
M  V30 37 2 34 35
M  V30 38 1 35 36
M  V30 39 2 36 37
M  V30 40 1 37 16
M  V30 41 1 37 38
M  V30 42 1 38 39
M  V30 43 1 39 40
M  V30 44 1 40 41
M  V30 45 1 41 42
M  V30 46 1 8 43
M  V30 47 1 43 44
M  V30 48 1 44 45
M  V30 49 1 45 46
M  V30 50 1 46 47
M  V30 51 1 47 48
M  V30 52 1 48 49
M  V30 53 1 49 50
M  V30 54 1 50 24
M  V30 55 1 45 51 CFG=3
M  V30 56 1 48 51 CFG=3
M  V30 57 1 24 51 CFG=3
M  V30 58 1 31 51 CFG=3
M  V30 59 1 28 51 CFG=3
M  V30 60 1 8 51 CFG=3
M  V30 61 1 17 51 CFG=3
M  V30 62 1 9 51 CFG=3
M  V30 END BOND
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2022-M1348-s002

>  <DOI>
10.3390/M1348

$$$$

File : molbank-2022-M1347-s002.mol

 24 42  0  0  0  0  0  0  0  0999 V2000
    1.2829   -0.7117    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.0527    1.4947    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4403   -0.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7066   -1.0835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5412    0.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8464    0.3355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3370   -0.2440    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
    0.4814   -0.3762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4908   -0.9354    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
    0.7765   -1.4947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3401   -0.8731    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6460   -1.3828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0149   -0.1264    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6307   -0.1640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3199    0.7427    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
    0.4814    1.1622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0056    0.0075    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
    1.6307    0.0393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5816   -0.3762    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3533    0.1158    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6445    0.1940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5078    0.8187    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8619    1.4053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4737    0.6569    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0
  2 24  1  0
  3  4  1  0
  3  5  1  0
  3  7  1  0
  3  9  1  0
  3 11  1  0
  3 13  1  0
  5  6  1  0
  5  7  1  0
  5 13  1  0
  5 15  1  0
  5 22  1  0
  7  8  1  0
  7  9  1  0
  7 15  1  0
  7 17  1  0
  9 10  1  0
  9 11  1  0
  9 17  1  0
  9 19  1  0
 11 12  1  0
 11 13  1  0
 11 19  1  0
 11 20  1  0
 13 14  1  0
 13 20  1  0
 13 22  1  0
 15 16  1  0
 15 17  1  0
 15 22  1  0
 15 24  1  0
 17 18  1  0
 17 19  1  0
 17 24  1  0
 19 20  1  0
 19 24  1  0
 20 21  1  0
 20 22  1  0
 20 24  1  0
 22 23  1  0
 22 24  1  0
M  END
>  <MOL_ID>
molbank-2022-M1347-s002

>  <DOI>
10.3390/M1347

$$$$

File : molbank-2022-M1346-s002.mol

 21 21  0  0  0  0  0  0  0  0999 V2000
   -1.3945   -1.1860    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
   -1.8884   -2.2893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1908   -2.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4028   -2.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6215   -2.7197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9195   -2.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8454    0.5896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1478    0.1570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3599   -0.1056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5785    0.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8765    0.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4273    1.4408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9440    2.2562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5372    1.4805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9537    0.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7787    0.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1872    1.4805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7787    2.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9537    2.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1908    2.9041    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5626    2.9845    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  4  0
  3  4  4  0
  5  4  4  0
  5  6  4  0
  2  6  1  0
  7  8  4  0
  8  9  4  0
 10  9  4  0
 10 11  4  0
  7 11  1  0
 11 12  1  0
 12 13  1  4
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 18 20  1  0
 13 21  1  0
M  END
>  <MOL_ID>
molbank-2022-M1346-s002

>  <DOI>
10.3390/M1346

$$$$

File : molbank-2022-M1345-s002.mol

 63 69  0  0  0  0  0  0  0  0999 V2000
    0.9743   -1.7120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2215   -2.4988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0465   -2.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3324   -1.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6455   -1.2330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7300   -3.1615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5248   -3.1782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1916   -1.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    1.0340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0389    0.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5097   -0.3902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3332   -0.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6829    0.4266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2110    1.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9339   -0.8837    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6564   -0.4856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5012    0.3245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5611    1.8509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9984   -2.5222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6222   -3.7723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9071   -4.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3365   -4.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8542    2.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7496    3.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0691    3.5837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5072    2.2359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6953    3.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0042    1.9953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4682    4.3028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3106    4.0849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4942    4.7937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0891    5.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2085    5.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8225    1.8899    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -3.1366    2.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6401    1.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2932    2.5036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8234   -2.5222    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -2.2359   -1.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7584   -3.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6202   -2.7356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5709   -1.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6611   -0.4994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4163   -0.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0817   -0.6561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9911   -1.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5552   -3.9965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7687   -4.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1854   -5.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3886   -5.1635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1751   -4.3663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8941    3.5837    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5746    3.4834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4031    1.6860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6401    1.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5088    1.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2168    0.2179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4031   -0.8361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5618   -2.4264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0468   -2.1364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2035   -2.1524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2035   -3.3189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4452   -2.7356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  2  6  1  6
  3  7  1  6
  1  8  1  1
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
  9 14  2  0
 12 15  1  0
 15 16  1  0
 16 17  2  0
 13 17  1  0
 14 18  1  0
  4 15  1  1
  8 19  1  0
  6 20  1  0
 20  7  1  0
 20 21  1  0
 20 22  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 25 29  1  0
 24 30  1  0
 30 31  1  0
 31 29  1  0
 31 32  1  0
 31 33  1  0
 23 18  1  0
 28 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 19 38  1  0
 38 39  1  0
 38 40  1  0
 38 41  1  0
 39 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 46 39  1  0
 40 47  2  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  2  0
 51 40  1  0
 25 52  1  0
 24 53  1  0
 36 54  1  0
 36 55  1  0
 34 56  1  0
 10 57  1  0
 16 58  1  0
  1 59  1  0
  4 60  1  0
 41 61  1  0
 41 62  1  0
 41 63  1  0
M  END
>  <MOL_ID>
molbank-2022-M1345-s002

>  <DOI>
10.3390/M1345

$$$$

File : molbank-2022-M1344-s004.mol

 57 58  0  0  0  0  0  0  0  0999 V2000
   14.6750    6.6262    4.8291 I      0
   16.4731    8.0289    3.5866 Cl     0
   12.9054    5.1724    6.0669 S      0
   12.6522    5.2634    8.7217 N      0
   14.7329    4.8642    8.1066 N      0
   13.4866    5.1054    7.6929 C      0
   14.8026    4.8231    9.5892 C      0
   15.4677    5.4703    9.9340 H      0
   15.0363    3.9162    9.9107 H      0
   13.3744    5.2132   10.0140 C      0
   12.9824    4.5334   10.6178 H      0
   13.3635    6.0938   10.4661 H      0
   11.2991    5.7243    8.6266 C      0
   11.0707    7.0980    8.4831 C      0
    9.7518    7.5210    8.4487 C      0
    9.5717    8.4478    8.3446 H      0
    8.6883    6.6404    8.5590 C      0
    8.9570    5.2848    8.6624 C      0
    8.2330    4.6695    8.7034 H      0
   10.2591    4.8058    8.7093 C      0
   10.5350    3.3227    8.8321 C      0
   11.1243    3.0390    8.1022 H      0
    9.6913    2.8278    8.7825 H      0
   10.9701    3.1420    9.6918 H      0
    7.2618    7.1251    8.5921 C      0
    7.2103    8.0175    8.1900 H      0
    6.9527    7.1681    9.5216 H      0
    6.6941    6.5062    8.0877 H      0
   12.2135    8.0568    8.3728 C      0
   12.7802    7.9834    9.1698 H      0
   11.8685    8.9711    8.3013 H      0
   12.7433    7.8442    7.5760 H      0
   15.8198    4.3753    7.3040 C      0
   16.9183    5.2050    7.0861 C      0
   17.9552    4.7120    6.2834 C      0
   18.7079    5.2626    6.1069 H      0
   17.9036    3.4321    5.7386 C      0
   16.8220    2.6255    6.0172 C      0
   16.7964    1.7471    5.6561 H      0
   15.7648    3.0650    6.8158 C      0
   14.6353    2.1243    7.1550 C      0
   14.6199    1.9684    8.1220 H      0
   14.7685    1.2730    6.6883 H      0
   13.7845    2.5213    6.8741 H      0
   19.0231    2.9572    4.8312 C      0
   18.9774    3.4376    3.9786 H      0
   18.9262    1.9956    4.6707 H      0
   19.8864    3.1322    5.2598 H      0
   17.0005    6.5893    7.6598 C      0
   16.1021    6.9777    7.7074 H      0
   17.5675    7.1468    7.0869 H      0
   17.3865    6.5476    8.5597 H      0
   18.4064    1.8543    9.0762 Cl     0
   19.1376    0.9202   10.3436 C      0
   19.8293    0.3350    9.9445 H      0
   19.8688    1.8543   11.6110 Cl     0
   18.4460    0.3350   10.7427 H      0
  1  2  1
  1  3  1
  3  6  1
  4  6  1
  4 10  1
  4 13  1
  5  6  1
  5  7  1
  5 33  1
  7  8  1
  7  9  1
  7 10  1
 10 11  1
 10 12  1
 13 14  1
 13 20  1
 14 15  1
 14 29  1
 15 16  1
 15 17  1
 17 18  1
 17 25  1
 18 19  1
 18 20  1
 20 21  1
 21 22  1
 21 23  1
 21 24  1
 25 26  1
 25 27  1
 25 28  1
 29 30  1
 29 31  1
 29 32  1
 33 34  1
 33 40  1
 34 35  1
 34 49  1
 35 36  1
 35 37  1
 37 38  1
 37 45  1
 38 39  1
 38 40  1
 40 41  1
 41 42  1
 41 43  1
 41 44  1
 45 46  1
 45 47  1
 45 48  1
 49 50  1
 49 51  1
 49 52  1
 53 54  1
 54 55  1
 54 56  1
 54 57  1
M  END
>  <MOL_ID>
molbank-2022-M1344-s004

>  <DOI>
10.3390/M1344

$$$$

File : molbank-2022-M1344-s003.mol

 68 70  0  0  0  0  0  0  0  0999 V2000
    5.9057   12.3666    5.2720 I      0
    3.4532   11.3975    4.5207 Cl     0
    8.2112   13.2175    5.9347 S      0
    7.8289   13.4255    8.6759 N      0
    7.6448   15.3151    7.6372 N      0
    6.8108   17.7398    4.9453 C      0
    6.0603   18.0497    4.4522 H      0
    5.6135   11.5621    9.1395 C      0
    5.5565   12.4177    8.6244 H      0
    9.0627   16.8380    6.3580 C      0
    8.0360   18.2524    4.6892 C      0
    8.1221   18.9324    4.0325 H      0
   11.6011   12.1514    7.7928 C      0
   12.0736   11.3611    8.1294 H      0
   12.2488   12.8613    7.6006 H      0
   11.1180   11.9186    6.9732 H      0
   10.6175   12.6360    8.8393 C      0
   10.2252   13.4965    8.5167 H      0
    7.7759   16.3329    6.5953 C      0
    5.0747   11.8240   10.5569 C      0
    5.3024   11.0666   11.1371 H      0
    4.1012   11.9274   10.5229 H      0
    5.4788   12.6415   10.9145 H      0
    8.1222   12.0242    8.9729 C      0
   11.3143   12.9091   10.1546 C      0
   10.6798   13.3113   10.7831 H      0
   12.0622   13.5240   10.0054 H      0
   11.6527   12.0670   10.5256 H      0
    7.4914   15.5752    8.9808 C      0
    7.3370   16.4239    9.3768 H      0
    5.2433   16.2169    6.2355 C      0
    5.3392   15.3615    6.7439 H      0
    7.8662   13.9905    7.4392 C      0
    8.7220    9.4349    9.6140 C      0
    8.9345    8.5355    9.8334 H      0
    6.6318   16.7519    5.9337 C      0
    9.1759   17.8109    5.3602 C      0
   10.0274   18.1714    5.1408 H      0
    7.3999    9.8166    9.5465 C      0
    6.7136    9.1863    9.7327 H      0
    4.7209   10.5406    8.4559 C      0
    5.1193   10.2813    7.5989 H      0
    3.8363   10.9323    8.2998 H      0
    4.6323    9.7501    9.0278 H      0
    7.0658   11.1449    9.1976 C      0
    4.4558   15.9325    4.9579 C      0
    4.1254   16.7764    4.5841 H      0
    3.6972   15.3485    5.1660 H      0
    5.0391   15.4924    4.3059 H      0
    9.4767   11.6482    9.0326 C      0
   11.0108   17.5770    7.7503 C      0
   11.7110   17.2437    8.3487 H      0
   10.3764   18.1226    8.2617 H      0
   11.4161   18.1237    7.0450 H      0
    7.6027   14.3946    9.6282 C      0
    7.5369   14.2583   10.5662 H      0
    4.4901   17.2103    7.1060 C      0
    5.0345   17.4370    7.8896 H      0
    3.6447   16.8124    7.4003 H      0
    4.3067   18.0238    6.5908 H      0
    9.7380   10.3217    9.3752 C      0
   10.6386   10.0276    9.4436 H      0
   10.2713   16.3927    7.1186 C      0
    9.9622   15.7978    7.8594 H      0
   11.2396   15.6014    6.2669 C      0
   10.7647   14.8619    5.8348 H      0
   11.9553   15.2445    6.8334 H      0
   11.6261   16.1868    5.5824 H      0
  1  2  1
  1  3  1
  3 33  1
  4 24  1
  4 33  1
  4 55  1
  5 19  1
  5 29  1
  5 33  1
  6  7  1
  6 11  1
  6 36  1
  8  9  1
  8 20  1
  8 41  1
  8 45  1
 10 19  1
 10 37  1
 10 63  1
 11 12  1
 11 37  1
 13 14  1
 13 15  1
 13 16  1
 13 17  1
 17 18  1
 17 25  1
 17 50  1
 19 36  1
 20 21  1
 20 22  1
 20 23  1
 24 45  1
 24 50  1
 25 26  1
 25 27  1
 25 28  1
 29 30  1
 29 55  1
 31 32  1
 31 36  1
 31 46  1
 31 57  1
 34 35  1
 34 39  1
 34 61  1
 37 38  1
 39 40  1
 39 45  1
 41 42  1
 41 43  1
 41 44  1
 46 47  1
 46 48  1
 46 49  1
 50 61  1
 51 52  1
 51 53  1
 51 54  1
 51 63  1
 55 56  1
 57 58  1
 57 59  1
 57 60  1
 61 62  1
 63 64  1
 63 65  1
 65 66  1
 65 67  1
 65 68  1
M  END
>  <MOL_ID>
molbank-2022-M1344-s003

>  <DOI>
10.3390/M1344

$$$$

File : molbank-2022-M1344-s002.mol

 79 80  0  0  0  0  0  0  0  0999 V2000
    4.3077    4.7723   15.9987 I      0
    5.8644    4.1196   13.9536 Se     0
    2.8765    5.6016   18.1202 Cl     0
    4.4498    5.4111   11.7757 N      0
    4.0141    3.2869   11.8906 N      0
    4.6786    4.2917   12.5048 C      0
    3.3867    3.7637   10.7508 C      0
    3.6551    5.1021   10.6799 C      0
    3.2484    6.0834    9.6330 C      0
    2.3029    6.3133    9.7503 H      0
    3.3808    5.6886    8.7459 H      0
    3.7940    6.8933    9.7150 H      0
    2.6600    2.8891    9.7832 C      0
    3.1054    2.9257    8.9111 H      0
    1.7355    3.2014    9.6910 H      0
    2.6614    1.9660   10.1123 H      0
    4.0181    1.9098   12.3322 C      0
    4.9806    1.0524   11.7991 C      0
    4.9820   -0.2696   12.2685 C      0
    5.6244   -0.8851   11.9358 H      0
    4.0579   -0.6880   13.2109 C      0
    4.0822   -1.5832   13.5281 H      0
    3.0989    0.1828   13.6949 C      0
    2.4667   -0.1283   14.3318 H      0
    3.0427    1.5128   13.2653 C      0
    1.9447    2.4420   13.7613 C      0
    2.2839    3.3810   13.7075 H      0
    1.5426    2.1646   15.2079 C      0
    1.1454    1.2709   15.2711 H      0
    0.8884    2.8339   15.4992 H      0
    2.3352    2.2112   15.7821 H      0
    0.7096    2.3284   12.8607 C      0
    0.9420    2.6086   11.9507 H      0
   -0.0020    2.9067   13.2081 H      0
    0.3985    1.3998   12.8476 H      0
    6.0294    1.4949   10.7966 C      0
    5.8079    2.4265   10.5086 H      0
    6.0517    0.6039    9.5442 C      0
    6.3193   -0.3048    9.7944 H      0
    6.6911    0.9666    8.8964 H      0
    5.1573    0.5822    9.1433 H      0
    7.4179    1.5184   11.4459 C      0
    7.4052    2.1156   12.2229 H      0
    8.0771    1.8413   10.7965 H      0
    7.6594    0.6132   11.7337 H      0
    5.0995    6.6873   11.9709 C      0
    4.4393    7.6928   12.6822 C      0
    5.0873    8.9366   12.7554 C      0
    4.6693    9.6524   13.2200 H      0
    6.3171    9.1395   12.1664 C      0
    6.7305    9.9928   12.2213 H      0
    6.9536    8.1103   11.4960 C      0
    7.8080    8.2618   11.1094 H      0
    6.3609    6.8552   11.3793 C      0
    7.0821    5.7585   10.6109 C      0
    6.5473    4.9197   10.7139 H      0
    7.1505    6.0766    9.1170 C      0
    6.2436    6.2031    8.7677 H      0
    7.5825    5.3352    8.6442 H      0
    7.6697    6.8972    8.9813 H      0
    8.4753    5.4844   11.1719 C      0
    9.0388    6.2762   11.0488 H      0
    8.8734    4.7232   10.6995 H      0
    8.4077    5.2763   12.1272 H      0
    3.0708    7.5033   13.3115 C      0
    2.9077    6.5214   13.4078 H      0
    1.9518    8.0869   12.4245 C      0
    2.0636    9.0587   12.3550 H      0
    1.0797    7.8869   12.8239 H      0
    2.0014    7.6884   11.5308 H      0
    2.9825    8.1377   14.7037 C      0
    2.1524    7.8525   15.1401 H      0
    2.9892    9.1133   14.6193 H      0
    3.7495    7.8503   15.2422 H      0
    0.0403    5.7070   14.6491 Cl     0
   -1.4510    4.2489   16.6526 Cl     0
   -0.1906    5.4793   16.3798 C      0
   -0.4614    6.3346   16.7974 H      0
    0.6589    5.1862   16.7954 H      0
  1  2  1
  1  3  1
  2  6  1
  4  6  1
  4  8  1
  4 46  1
  5  6  1
  5  7  1
  5 17  1
  7  8  1
  7 13  1
  8  9  1
  9 10  1
  9 11  1
  9 12  1
 13 14  1
 13 15  1
 13 16  1
 17 18  1
 17 25  1
 18 19  1
 18 36  1
 19 20  1
 19 21  1
 21 22  1
 21 23  1
 23 24  1
 23 25  1
 25 26  1
 26 27  1
 26 28  1
 26 32  1
 28 29  1
 28 30  1
 28 31  1
 32 33  1
 32 34  1
 32 35  1
 36 37  1
 36 38  1
 36 42  1
 38 39  1
 38 40  1
 38 41  1
 42 43  1
 42 44  1
 42 45  1
 46 47  1
 46 54  1
 47 48  1
 47 65  1
 48 49  1
 48 50  1
 50 51  1
 50 52  1
 52 53  1
 52 54  1
 54 55  1
 55 56  1
 55 57  1
 55 61  1
 57 58  1
 57 59  1
 57 60  1
 61 62  1
 61 63  1
 61 64  1
 65 66  1
 65 67  1
 65 71  1
 67 68  1
 67 69  1
 67 70  1
 71 72  1
 71 73  1
 71 74  1
 75 77  1
 76 77  1
 77 78  1
 77 79  1
M  END
>  <MOL_ID>
molbank-2022-M1344-s002

>  <DOI>
10.3390/M1344

$$$$

File : molbank-2022-M1343-s002.mol

 17 19  0  0  0  0  0  0  0  0999 V2000
    0.0764   -0.6083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4096   -0.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1337    0.2193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3096    0.1889    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1946    0.8435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1210    1.6152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3832    2.2699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2032    2.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5188    1.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0146    0.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7943   -1.0149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6345   -1.0267    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6277   -1.8516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0900   -2.2582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8011   -1.8398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3387   -2.2699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5188   -2.2464    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0
  3  4  1  0
  4  1  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  1 11  2  0
 11  2  1  0
  1 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 11  1  0
 13 16  1  0
 15 17  1  0
M  END
>  <MOL_ID>
molbank-2022-M1343-s002

>  <DOI>
10.3390/M1343

$$$$

File : molbank-2022-M1342-s013.mol

 26 27  0  0  0  0  0  0  0  0999 V2000
   -2.7680    0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7680   -0.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0535   -1.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3390   -0.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3390    0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0535    0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6246    0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0899    0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8044    0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5188    0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2333    0.5693    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6246    1.3943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8044    1.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9478    0.1568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2333   -0.2557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2333    1.3943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6623    0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8167   -0.8391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8044    2.2193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4825   -1.0807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1969   -0.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6031   -1.6359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1865   -2.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9834   -2.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1969   -1.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6136   -0.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  7 12  2  0
  9 13  1  0
 11 14  1  0
 11 15  1  0
 11 16  2  0
 14 17  1  0
 15 18  1  0
 13 19  3  0
  2 20  1  0
 20 21  1  0
 18 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 18  1  0
M  END
>  <MOL_ID>
molbank-2022-M1342-s013

>  <DOI>
10.3390/M1342

$$$$

File : molbank-2022-M1342-s012.mol

 23 23  0  0  0  0  0  0  0  0999 V2000
   -2.8579   -0.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.9458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.9458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.2917    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.1167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.1208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.5333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.1167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7268   -1.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.9417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.3583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.9458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7268   -1.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  7 12  2  0
  9 13  1  0
 11 14  1  0
 11 15  1  0
 11 16  2  0
 14 17  1  0
 15 18  1  0
 13 19  3  0
  2 20  1  0
 20 21  1  0
 17 22  1  0
 18 23  1  0
M  END
>  <MOL_ID>
molbank-2022-M1342-s012

>  <DOI>
10.3390/M1342

$$$$

File : molbank-2022-M1342-s011.mol

 21 21  0  0  0  0  0  0  0  0999 V2000
   -2.5006   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0840   -1.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  7 12  2  0
  9 13  1  0
 11 14  1  0
 11 15  1  0
 11 16  2  0
 14 17  1  0
 15 18  1  0
 13 19  3  0
  2 20  1  0
 20 21  1  0
M  END
>  <MOL_ID>
molbank-2022-M1342-s011

>  <DOI>
10.3390/M1342

$$$$

File : molbank-2022-M1342-s010.mol

 24 25  0  0  0  0  0  0  0  0999 V2000
   -3.4825    0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4825   -0.6682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7680   -1.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0535   -0.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0535    0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7680    0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3390    0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6246    0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0899    0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8044    0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5188    0.5693    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3390    1.3943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0899    1.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2333    0.1568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5188   -0.2557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5188    1.3943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9478    0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1022   -0.8391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0899    2.2193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8887   -1.6359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4720   -2.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2689   -2.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4825   -1.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8991   -0.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  7 12  2  0
  9 13  1  0
 11 14  1  0
 11 15  1  0
 11 16  2  0
 14 17  1  0
 15 18  1  0
 13 19  3  0
 18 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 18  1  0
M  END
>  <MOL_ID>
molbank-2022-M1342-s010

>  <DOI>
10.3390/M1342

$$$$

File : molbank-2022-M1342-s009.mol

 21 21  0  0  0  0  0  0  0  0999 V2000
   -3.5724   -0.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.9458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.9458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.2917    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.1167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.1208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.5333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.1167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0123   -1.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0123   -1.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  7 12  2  0
  9 13  1  0
 11 14  1  0
 11 15  1  0
 11 16  2  0
 14 17  1  0
 15 18  1  0
 13 19  3  0
 17 20  1  0
 18 21  1  0
M  END
>  <MOL_ID>
molbank-2022-M1342-s009

>  <DOI>
10.3390/M1342

$$$$

File : molbank-2022-M1342-s008.mol

 19 19  0  0  0  0  0  0  0  0999 V2000
   -3.2151   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3695   -1.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  7 12  2  0
  9 13  1  0
 11 14  1  0
 11 15  1  0
 11 16  2  0
 14 17  1  0
 15 18  1  0
 13 19  3  0
M  END
>  <MOL_ID>
molbank-2022-M1342-s008

>  <DOI>
10.3390/M1342

$$$$

File : molbank-2022-M1342-s007.mol

 25 26  0  0  0  0  0  0  0  0999 V2000
   -3.1252    0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1252   -0.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4107   -1.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6963   -0.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6963    0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4107    0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9818    0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2673    0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4471    0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1616    0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8761    0.5693    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9818    1.3943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4471    1.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5905    0.1568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8761   -0.2557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8761    1.3943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3050    0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4594   -0.8391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4471    2.2193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8397   -1.0807    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2459   -1.6359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8293   -2.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6262   -2.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8397   -1.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2563   -0.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  7 12  2  0
  9 13  1  0
 11 14  1  0
 11 15  1  0
 11 16  2  0
 14 17  1  0
 15 18  1  0
 13 19  3  0
  2 20  1  0
 18 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 18  1  0
M  END
>  <MOL_ID>
molbank-2022-M1342-s007

>  <DOI>
10.3390/M1342

$$$$

File : molbank-2022-M1342-s006.mol

 21 21  0  0  0  0  0  0  0  0999 V2000
   -2.8579   -0.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.9458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.9458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.2917    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.1167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.1208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.5333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.1167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7268   -1.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.9417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.3583    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7268   -1.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  7 12  2  0
  9 13  1  0
 11 14  1  0
 11 15  1  0
 11 16  2  0
 14 17  1  0
 15 18  1  0
 13 19  3  0
  2 20  1  0
 18 21  1  0
M  END
>  <MOL_ID>
molbank-2022-M1342-s006

>  <DOI>
10.3390/M1342

$$$$

File : molbank-2022-M1342-s005.mol

 20 20  0  0  0  0  0  0  0  0999 V2000
   -2.8579   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7268   -1.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  7 12  2  0
  9 13  1  0
 11 14  1  0
 11 15  1  0
 11 16  2  0
 14 17  1  0
 15 18  1  0
 13 19  3  0
  2 20  1  0
M  END
>  <MOL_ID>
molbank-2022-M1342-s005

>  <DOI>
10.3390/M1342

$$$$

File : molbank-2022-M1342-s004.mol

 24 25  0  0  0  0  0  0  0  0999 V2000
   -3.4825    0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4825   -0.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7680   -1.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0535   -0.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0535    0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7680    0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3390    0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6246    0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0899    0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8044    0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5188    0.5693    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3390    1.3943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0899    1.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2333    0.1568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5188   -0.2557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5188    1.3943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9478    0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1022   -0.8391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0899    2.2193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8887   -1.6359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4720   -2.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2689   -2.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4825   -1.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8991   -0.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  7 12  2  0
  9 13  1  0
 11 14  1  0
 11 15  1  0
 11 16  2  0
 14 17  1  0
 15 18  1  0
 13 19  3  0
 18 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 18  1  0
M  END
>  <MOL_ID>
molbank-2022-M1342-s004

>  <DOI>
10.3390/M1342

$$$$

File : molbank-2022-M1342-s003.mol

 21 21  0  0  0  0  0  0  0  0999 V2000
   -3.5724   -0.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.9458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.9458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.2917    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.1167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.1208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.5333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.1167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0123   -1.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0123   -1.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  7 12  2  0
  9 13  1  0
 11 14  1  0
 11 15  1  0
 11 16  2  0
 14 17  1  0
 15 18  1  0
 13 19  3  0
 17 20  1  0
 18 21  1  0
M  END
>  <MOL_ID>
molbank-2022-M1342-s003

>  <DOI>
10.3390/M1342

$$$$

File : molbank-2022-M1342-s002.mol

 19 19  0  0  0  0  0  0  0  0999 V2000
   -3.2151   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3695   -1.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  7 12  2  0
  9 13  1  0
 11 14  1  0
 11 15  1  0
 11 16  2  0
 14 17  1  0
 15 18  1  0
 13 19  3  0
M  END
>  <MOL_ID>
molbank-2022-M1342-s002

>  <DOI>
10.3390/M1342

$$$$

File : molbank-2022-M1341-s007.mol

 42 48  0  0  0  0  0  0  0  0999 V2000
   -1.6175    1.4567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4375    1.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7693    0.6111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2810   -0.0540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4610    0.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1292    0.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4895    2.2718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2251    2.6454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8076    2.0612    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7574    2.6461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6209    2.1818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9744   -0.6264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6117   -0.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4318   -0.8970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7636   -1.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2753   -2.3175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4552   -2.2271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1235   -1.4718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6060   -3.0701    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.9242    2.9491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7402    3.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2532    2.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9499    1.6566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1338    1.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2255   -1.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5556   -1.8939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1095   -1.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1494   -0.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3305    0.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1486   -0.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0077    0.7947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4879   -0.7886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3089   -0.8707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7905   -0.2008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4511    0.5512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6302    0.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6114   -0.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9507   -1.0349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7716   -1.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2532   -0.4473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9139    0.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0930    0.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  1  7  1  0
  7  8  2  0
  8  9  1  0
  9  2  1  0
  7 10  1  0
  9 11  1  0
  5 12  1  0
  4 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 16 19  1  0
 11 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 11  1  0
 12 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 12  1  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 30 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 30  1  0
 34 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 37  1  0
M  END
>  <MOL_ID>
molbank-2022-M1341-s007

>  <DOI>
10.3390/M1341

$$$$

File : molbank-2022-M1341-s006.mol

 42 47  0  0  0  0  0  0  0  0999 V2000
   -1.2097    1.4567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0298    1.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3616    0.6111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8733   -0.0540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0532    0.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7214    0.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0817    2.2718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8173    2.6454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3999    2.0612    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3497    2.6461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2132    2.1818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5667   -0.6264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2040   -0.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0241   -0.8970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3559   -1.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8676   -2.3175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0475   -2.2271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7157   -1.4718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1983   -3.0701    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5165    2.9491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3325    3.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8455    2.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5422    1.6566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7261    1.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8177   -1.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1478   -1.8939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5172   -1.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2583   -0.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7382    0.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5563   -0.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4001    0.7947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8957   -0.7886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7166   -0.8707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1982   -0.2008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8588    0.5512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0379    0.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0559   -1.6227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4646   -1.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3404    1.2210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7582    2.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0191   -0.2829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.8664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  1  7  1  0
  7  8  2  0
  8  9  1  0
  9  2  1  0
  7 10  1  0
  9 11  1  0
  5 12  1  0
  4 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 16 19  1  0
 11 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 11  1  0
 12 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 12  1  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 30 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 30  1  0
 37 38  1  0
 33 37  1  0
 39 40  1  0
 35 39  1  0
 41 42  1  0
 34 41  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  37  38
M  SBL   1  1  43
M  SMT   1 OCH3
M  SBV   1 43  -14.5186   21.4497
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  39  40
M  SBL   2  1  45
M  SMT   2 OCH3
M  SBV   2 45  -14.3763   22.8715
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  2  41  42
M  SBL   3  1  47
M  SMT   3 OCH3
M  SBV   3 47  -14.0370   22.1196
M  END
>  <MOL_ID>
molbank-2022-M1341-s006

>  <DOI>
10.3390/M1341

$$$$

File : molbank-2022-M1341-s005.mol

 36 41  0  0  0  0  0  0  0  0999 V2000
   -0.3861    1.4567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2062    1.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5380    0.6111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0497   -0.0540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2296    0.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1021    0.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2581    2.2718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9937    2.6454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5764    2.0612    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4739    2.6461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3896    2.1818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2569   -0.6264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3804   -0.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2004   -0.8970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5322   -1.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0439   -2.3175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2239   -2.2271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8921   -1.4718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3746   -3.0701    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6928    2.9491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5090    3.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0218    2.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7186    1.6566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9024    1.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0058   -1.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6758   -1.8939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3408   -1.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0820   -0.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5619    0.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3800   -0.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2237    0.7947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7193   -0.7886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5402   -0.8707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0218   -0.2008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6825    0.5512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8616    0.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  1  7  1  0
  7  8  2  0
  8  9  1  0
  9  2  1  0
  7 10  1  0
  9 11  1  0
  5 12  1  0
  4 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 16 19  1  0
 11 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 11  1  0
 12 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 12  1  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 30 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 30  1  0
M  END
>  <MOL_ID>
molbank-2022-M1341-s005

>  <DOI>
10.3390/M1341

$$$$

File : molbank-2022-M1341-s004.mol

 39 44  0  0  0  0  0  0  0  0999 V2000
   -2.9520    1.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9520    0.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2375   -0.1002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5230    0.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5230    1.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2375    1.5499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7481    1.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1999    0.6635    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6831    0.0205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0399    2.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8920   -0.7747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8110    1.5485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8110   -0.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0989    1.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6131    1.5485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6131    2.3706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3250    1.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8110   -0.9238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0965   -1.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6180   -0.9238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6180   -0.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0965    0.3138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3301   -1.3348    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.6878   -0.9921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8975   -1.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3114   -2.3706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5155   -2.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3059   -1.3552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3250    0.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0395   -0.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7540    0.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7540    1.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0395    1.5499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4685   -0.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4685   -0.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1830   -1.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8975   -0.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8975   -0.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1830    0.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  1  7  1  0
  7  8  2  0
  8  9  1  0
  9  2  1  0
  7 10  1  0
  9 11  1  0
  5 12  1  0
  4 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 13 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 13  1  0
 20 23  1  0
 11 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 11  1  0
 17 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 17  1  0
 31 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 34  1  0
M  END
>  <MOL_ID>
molbank-2022-M1341-s004

>  <DOI>
10.3390/M1341

$$$$

File : molbank-2022-M1341-s003.mol

 39 43  0  0  0  0  0  0  0  0999 V2000
   -2.8504    0.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8504    0.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1359   -0.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4215    0.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4215    0.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1359    1.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6466    1.0564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0985    0.3660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5815   -0.2770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9384    1.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7905   -1.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7095    1.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7095   -0.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0025    0.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4266    0.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7095   -1.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0050   -1.6337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7195   -1.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7195   -0.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0050    0.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4315   -1.6322    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.5864   -1.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7960   -2.0874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2098   -2.6680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4140   -2.4506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2043   -1.6526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4266    0.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1411   -0.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8556    0.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8556    0.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1411    1.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5701    1.2525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5701    2.6680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1411   -1.2227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3670   -1.9304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5701   -0.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7960    0.3102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  1  7  1  0
  7  8  2  0
  8  9  1  0
  9  2  1  0
  7 10  1  0
  9 11  1  0
  5 12  1  0
  4 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 13 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 13  1  0
 20 23  1  0
 11 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 11  1  0
 17 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 17  1  0
 34 35  1  0
 32 34  1  0
 36 37  1  0
 30 36  1  0
 38 39  1  0
 31 38  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  34  35
M  SBL   1  1  39
M  SMT   1 OCH3
M  SBV   1 39  -14.4799   12.3156
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  36  37
M  SBL   2  1  41
M  SMT   2 OCH3
M  SBV   2 41  -15.1944   11.0780
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  2  38  39
M  SBL   3  1  43
M  SMT   3 OCH3
M  SBV   3 43  -14.4799   11.4905
M  END
>  <MOL_ID>
molbank-2022-M1341-s003

>  <DOI>
10.3390/M1341

$$$$

File : molbank-2022-M1341-s002.mol

 33 37  0  0  0  0  0  0  0  0999 V2000
   -1.8802    1.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8802    0.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1657   -0.1002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4512    0.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4512    1.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1657    1.5499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6763    1.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1282    0.6635    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6113    0.0205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9681    2.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8202   -0.7747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2608    1.5485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2608   -0.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9728    1.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6848    1.5485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6848    2.3706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3969    1.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2608   -0.9238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9753   -1.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6898   -0.9238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6898   -0.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9753    0.3138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4018   -1.3348    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.6161   -0.9921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8257   -1.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2395   -2.3706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4437   -2.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2340   -1.3552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3969    0.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1112   -0.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8257    0.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8257    1.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1112    1.5499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  1  7  1  0
  7  8  2  0
  8  9  1  0
  9  2  1  0
  7 10  1  0
  9 11  1  0
  5 12  1  0
  4 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 13 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 13  1  0
 20 23  1  0
 11 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 11  1  0
 17 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 17  1  0
M  END
>  <MOL_ID>
molbank-2022-M1341-s002

>  <DOI>
10.3390/M1341

$$$$

File : molbank-2022-M1340-s002.mol

 18 19  0  0  0  0  0  0  0  0999 V2000
   -2.9153   -0.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9169   -0.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1998   -1.3247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4863   -0.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4903   -0.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1997    0.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7759    0.3314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188   -0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5345    0.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1244    1.3247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6843    1.1587    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1515   -0.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3543    0.5108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6841   -0.2454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8443    1.1746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5091   -0.2480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9330   -1.0632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9169   -0.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 16 18  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
 10 11  2  0
  8  9  2  0
  7  8  1  0
  9 10  1  0
 11  7  1  0
  8 12  1  0
  9 13  1  0
 13 14  1  0
 13 15  2  0
 14 16  1  0
 12 17  2  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  1  18
M  SBL   1  1   1
M  SMT   1 Me
M  SBV   1   1   -0.4078    0.7139
M  END
>  <MOL_ID>
molbank-2022-M1340-s002

>  <DOI>
10.3390/M1340

$$$$

File : molbank-2022-M1339-s002.mol

 14 14  0  0  0  0  0  0  0  0999 V2000
   -1.2937    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2937   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5787   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1357   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1357    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5787    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9200   -0.6674    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4053   -0.0000    0.0000 S   0  3  0  0  0  0  0  0  0  0  0  0
    0.9200    0.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0082   -0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5786    1.6505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0085    0.8253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5786   -1.6505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0085   -0.2664    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  2 10  1  0
  6 11  1  0
  1 12  1  0
  3 13  1  0
M  CHG  2   8   1  14  -1
M  END
>  <MOL_ID>
molbank-2022-M1339-s002

>  <DOI>
10.3390/M1339

$$$$

File : molbank-2022-M1339-s002-mod.mol

 14 14  0  0  0  0  0  0  0  0999 V2000
   -1.2183    3.1345    0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2147    1.7432    0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0126    1.0758    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1881    1.7858    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    3.1889    0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0644    3.8384    0.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580    1.1897   -0.0198 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6984    3.0810   -0.0172 S   0  3  0  0  0  0  0  0  0  0  0  0
    2.3594    3.8624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7097    0.8607    0.0191 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1060    4.9176    0.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1607    3.6619    0.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6984    9.9176    5.0440 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  2 10  1  0
  6 11  1  0
  1 12  1  0
  3 13  1  0
M  CHG  2   8   1  14  -1
M  END
>  <MOL_ID>
molbank-2022-M1339-s002-mod

>  <DOI>
10.3390/M1339

$$$$

File : molbank-2022-M1338-s002.mol

 31 34  0  0  0  0  0  0  0  0999 V2000
   -0.8479   -0.3128    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8479   -1.1378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1335   -1.5503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1335    0.0997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5601   -1.5486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3134   -1.2134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8652   -1.8265    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4532   -2.5409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6460   -2.3690    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5786   -0.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5786   -1.1390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2959   -1.5532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0127   -1.1390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0127   -0.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2959    0.1026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7248    0.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7248    0.9218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4369   -0.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5786   -1.9640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4842   -0.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8729    0.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0436    0.9453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8256    1.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4369    0.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2662   -0.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3472    0.8966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0588    1.3080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3649    1.3080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0771    2.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3649    2.1301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5786    0.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 20 25  1  0
  6 20  1  0
  4 26  1  0
 26 27  2  0
 26 28  1  0
 28 30  1  0
 29 30  1  0
 10 31  1  1
  1  2  2  0
  2  3  1  0
  4  1  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  2  0
  4 10  1  0
  3 11  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
 14 16  1  1
 16 17  2  0
 16 18  1  0
 11 19  1  1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  6  20  21  22  23  24  25
M  SBL   1  1   7
M  SMT   1 ^Ph
M  SBV   1   7    0.1707   -0.8044
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  5  26  27  28  29  30
M  SBL   2  1   8
M  SMT   2 ^CO2Et
M  SBV   2   8    0.2137   -0.7969
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  1  31
M  SBL   3  1  13
M  SMT   3 Me
M  SBV   3  13    0.0000   -0.8221
M  END
>  <MOL_ID>
molbank-2022-M1338-s002

>  <DOI>
10.3390/M1338

$$$$

File : molbank-2022-M1338-s002-mod.mol

 31 34  0  0  0  0  0  0  0  0999 V2000
    1.0551    0.7229   -3.4791 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1868    0.1097   -3.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9317   -0.0738   -2.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4319    1.2802   -2.3553 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7757   -0.4351   -4.6297 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1863   -0.4862   -5.8621 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1418   -1.0885   -6.6994 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1732   -1.3441   -5.9705 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781   -0.9643   -4.7598 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9245    0.9192   -1.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4599    0.9426   -1.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9226    2.3452   -1.4703 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3661    3.3611   -0.4679 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8408    3.2410   -0.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4773    1.9025   -0.0795 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2921    4.1915    0.6094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0182    3.7822    1.7023 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1307    5.6528    0.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8632    0.6800   -0.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9076   -0.0354   -6.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7284    0.7159   -7.3686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5335    1.1589   -7.7134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6178    0.8555   -6.9105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4425    0.1075   -5.7606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1841   -0.3437   -5.4137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6017    2.1334   -2.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2099    2.5198   -1.5195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9603    2.5577   -3.7246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3397    3.8436   -5.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0825    3.4758   -3.8026 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4091   -0.4651   -0.6180 C   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 20 25  1  0
  6 20  1  0
  4 26  1  0
 26 27  2  0
 26 28  1  0
 28 30  1  0
 29 30  1  0
 10 31  1  0
  1  2  2  0
  2  3  1  0
  4  1  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  2  0
  4 10  1  0
  3 11  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
 14 16  1  0
 16 17  2  0
 16 18  1  0
 11 19  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  6  20  21  22  23  24  25
M  SBL   1  1   7
M  SMT   1 ^Ph
M  SBV   1   7    0.1707   -0.8044
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  5  26  27  28  29  30
M  SBL   2  1   8
M  SMT   2 ^CO2Et
M  SBV   2   8    0.2137   -0.7969
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  1  31
M  SBL   3  1  13
M  SMT   3 Me
M  SBV   3  13    0.0000   -0.8221
M  END
>  <MOL_ID>
molbank-2022-M1338-s002-mod

>  <DOI>
10.3390/M1338

$$$$

File : molbank-2022-M1337-s002.mol

 40 41  0  0  1  0  0  0  0  0999 V2000
    0.3512    1.1794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3512    0.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1358    0.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6208    0.7669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1358    1.4343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3908    2.2190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4458    0.7669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8583    1.4814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6833    1.4814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0958    0.7669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9208    0.7669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3333    1.4814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9208    2.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0958    2.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3162   -0.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0699    0.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7373   -0.2799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4910    0.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1585   -0.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6511   -1.1004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1561    1.0255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2300   -0.9510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9121   -0.0937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9035    0.7701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5796   -0.5786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3333   -0.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4933   -1.3991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4910    1.4846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9035    2.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6660    1.4846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3186   -1.5853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2323   -2.4058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0722   -1.2497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3534   -1.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1398   -2.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1503   -1.3208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9426    1.8224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5260    2.4058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1457    2.0359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2322    0.9378    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  1  1  0
  5  6  2  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  2 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 23  1  0
 23 25  1  0
 25 26  1  0
 25 27  2  0
 24 28  1  0
 28 29  1  0
 28 30  2  0
 20 31  1  0
 31 32  1  0
 31 33  2  0
 22 34  1  0
 34 35  1  0
 34 36  2  0
 21 37  1  0
 37 38  1  0
 37 39  2  0
 15 22  1  1
 16 21  1  6
 17 20  1  6
 18 24  1  1
  2 40  1  6
M  END
>  <MOL_ID>
molbank-2022-M1337-s002

>  <DOI>
10.3390/M1337

$$$$

File : molbank-2022-M1337-s002-mod.mol

 40 41  0  0  1  0  0  0  0  0999 V2000
   -2.6212    2.0241    0.3605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1609    1.4336   -0.8871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1508    1.8629   -1.9445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0671    2.6171   -1.3352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7424    2.7197    0.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3897    3.3404    0.9142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1348    3.2008   -1.9426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2806    2.9838   -3.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5099    3.7019   -3.8417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4157    5.0070   -4.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5433    5.6655   -4.7411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7650    5.0189   -4.7491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8592    3.7137   -4.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7307    3.0535   -3.8546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7639    1.9537   -1.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2190    1.5413   -0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6160    2.0614   -0.4787 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6213    1.5445    0.5524 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0183    2.0646    0.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9942    1.5935   -1.8002 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2527    0.0932   -0.0337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7979    3.4148   -1.3330 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9898    1.4800    1.1149 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2430    2.0124    1.8739 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2729    1.8361    0.9457 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3375    1.2699    1.8496 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5743    2.6106    0.0687 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5688    1.2291    2.9141 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2087    1.6494    4.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1507    0.1869    2.7266 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8185    2.3784   -2.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2544    1.9581   -3.8917 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2109    3.4218   -2.0458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7924    4.0067   -2.5438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7202    5.5084   -2.6481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8454    3.3308   -3.5494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6171   -0.4794    0.8132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6404   -1.9781    0.9702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3814    0.2067    1.4495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1463    0.3469   -0.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  1  1  0
  5  6  2  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  2 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 23  1  0
 23 25  1  0
 25 26  1  0
 25 27  2  0
 24 28  1  0
 28 29  1  0
 28 30  2  0
 20 31  1  0
 31 32  1  0
 31 33  2  0
 22 34  1  0
 34 35  1  0
 34 36  2  0
 21 37  1  0
 37 38  1  0
 37 39  2  0
 15 22  1  0
 16 21  1  0
 17 20  1  0
 18 24  1  0
  2 40  1  0
M  END
>  <MOL_ID>
molbank-2022-M1337-s002-mod

>  <DOI>
10.3390/M1337

$$$$

File : molbank-2022-M1336-s002.mol

 16 16  0  0  0  0  0  0  0  0999 V2000
   -0.3605    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3605   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3540   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0685   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0685    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3540    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3540   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7830   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3540    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3605    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0685    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3540    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0749   -1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7830   -1.6610    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.6860   -1.9651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4795   -0.5185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  3  7  1  0
  4  8  1  0
  6  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
  2 13  1  0
 13 14  1  0
 13 15  2  0
 13 16  2  0
M  CHG  1  14  -1
M  END
>  <MOL_ID>
molbank-2022-M1336-s002

>  <DOI>
10.3390/M1336

$$$$

File : molbank-2022-M1336-s002-mod.mol

 16 16  0  0  0  0  0  0  0  0999 V2000
    3.7382    2.6935   -0.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1034    2.4122   -1.2136 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8453    1.8315   -1.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2237    1.5328   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8631    1.8226    1.1932 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1204    2.3972    1.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2195    1.5538   -2.3851 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0110    0.9628    0.0073 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8168    2.7064    2.4827 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0927    4.2088    2.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9251    2.2838    3.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1397    1.9404    2.5475 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8937    2.7926   -2.7418 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4982    4.1478   -3.0926 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.3260    2.6842   -2.5116 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4214    1.8175   -3.7124 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  3  7  1  0
  4  8  1  0
  6  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
  2 13  1  0
 13 14  1  0
 13 15  2  0
 13 16  2  0
M  CHG  1  14  -1
M  END
>  <MOL_ID>
molbank-2022-M1336-s002-mod

>  <DOI>
10.3390/M1336

$$$$

File : molbank-2022-M1335-s002.mol

 17 18  0  0  0  0  0  0  0  0999 V2000
   -2.8579   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.0313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.4438    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.6188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 13 16  1  0
  7 17  1  0
M  END
>  <MOL_ID>
molbank-2022-M1335-s002

>  <DOI>
10.3390/M1335

$$$$

File : molbank-2022-M1335-s002-mod.mol

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.1732    1.7939    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0126    1.0758    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2139    1.7594    0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2397    3.0777    0.0290 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1318    3.7931    0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1060    3.1790    0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2167    5.2976    0.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1065    5.8067    1.4697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4994    5.7175   -0.5386 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6257    6.9827   -1.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8413    7.3821   -1.6590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9633    8.6329   -2.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8759    9.4881   -2.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6636    9.0928   -1.7293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5375    7.8452   -1.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329   11.0599   -2.9870 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5978    5.7108   -0.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 13 16  1  0
  7 17  1  0
M  END
>  <MOL_ID>
molbank-2022-M1335-s002-mod

>  <DOI>
10.3390/M1335

$$$$

File : molbank-2022-M1334-s002.mol

 87 96  0  0  0  0  0  0  0  0999 V2000
  188.0306  208.2751    0.0000 Cu  0  0  0  0  0  0  0  0  0  0  0  0
  256.1257  247.8439    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  256.1257  359.1886    0.0000 Cu  0  0  0  0  0  0  0  0  0  0  0  0
  256.1257  469.6131    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  188.0306  509.1819    0.0000 Cu  0  0  0  0  0  0  0  0  0  0  0  0
  119.0153  469.6131    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  119.0153  359.1886    0.0000 Cu  0  0  0  0  0  0  0  0  0  0  0  0
  119.0153  247.8439    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  188.0306  129.1376    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  188.0306  589.2397    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   50.0000  509.1819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   49.8399  562.2201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8274  588.6006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -42.0250  561.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -41.8650  508.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1476  482.5241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   50.0000  287.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   49.8399  340.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8274  366.8314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -42.0250  340.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -41.8650  287.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1476  260.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   50.0000  208.2751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1476  234.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -41.8650  208.5524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -42.0250  155.5141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8274  128.8564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   49.8399  155.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  325.1411  208.2751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  325.3011  155.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  371.3136  128.8564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  417.1661  155.5141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  370.9935  234.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  417.0060  208.5524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  325.1411  287.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  370.9935  260.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  417.0060  287.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  417.1661  340.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  371.3136  366.8314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  325.3011  340.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  325.1411  430.0443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  325.3011  377.0061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  371.3136  350.6256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  417.1661  377.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  417.0060  430.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  370.9935  456.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  325.1411  509.1819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  370.9935  482.5241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  417.0060  508.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  417.1661  561.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  371.3136  588.6006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  325.3011  562.2201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  107.9729  589.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   81.2856  635.4633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   81.2856  543.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   54.5984  589.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  188.0306  668.3772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  233.7230  694.7577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  142.3383  694.7577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  188.0306  721.1382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  293.5487  543.5473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  267.1682  589.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  293.5487  634.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  319.9292  589.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  188.0306   50.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  142.3383   23.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  233.7230   23.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  188.0306   -2.7610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  267.1682  129.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  293.5487   83.4452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  293.5487  174.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  319.9292  129.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  107.9729  129.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   81.2856  175.3612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   81.2856   82.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   54.5984  129.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1476  456.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -41.8650  430.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -42.0250  377.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8274  350.6256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   49.8399  377.0061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   50.0000  430.0443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  114.4660  950.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   50.0000  902.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   74.6891  827.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  154.2429  827.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  178.9320  902.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2 29  1  0  0  0  0
  2 35  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4 41  1  0  0  0  0
  4 47  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 82  1  0  0  0  0
  7  8  1  0  0  0  0
  8 17  1  0  0  0  0
  8 23  1  0  0  0  0
  9 65  1  0  0  0  0
  9 69  1  0  0  0  0
  9 73  1  0  0  0  0
 10 53  1  0  0  0  0
 10 57  1  0  0  0  0
 10 62  1  0  0  0  0
 11 12  4  0  0  0  0
 11 16  4  0  0  0  0
 12 13  4  0  0  0  0
 13 14  4  0  0  0  0
 14 15  4  0  0  0  0
 15 16  4  0  0  0  0
 17 18  4  0  0  0  0
 17 22  4  0  0  0  0
 18 19  4  0  0  0  0
 19 20  4  0  0  0  0
 20 21  4  0  0  0  0
 21 22  4  0  0  0  0
 23 24  4  0  0  0  0
 23 28  4  0  0  0  0
 24 25  4  0  0  0  0
 25 26  4  0  0  0  0
 26 27  4  0  0  0  0
 27 28  4  0  0  0  0
 29 30  4  0  0  0  0
 29 33  4  0  0  0  0
 30 31  4  0  0  0  0
 31 32  4  0  0  0  0
 32 34  4  0  0  0  0
 33 34  4  0  0  0  0
 35 36  4  0  0  0  0
 35 40  4  0  0  0  0
 36 37  4  0  0  0  0
 37 38  4  0  0  0  0
 38 39  4  0  0  0  0
 39 40  4  0  0  0  0
 41 42  4  0  0  0  0
 41 46  4  0  0  0  0
 42 43  4  0  0  0  0
 43 44  4  0  0  0  0
 44 45  4  0  0  0  0
 45 46  4  0  0  0  0
 47 48  4  0  0  0  0
 47 52  4  0  0  0  0
 48 49  4  0  0  0  0
 49 50  4  0  0  0  0
 50 51  4  0  0  0  0
 51 52  4  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 53 56  1  0  0  0  0
 57 58  1  0  0  0  0
 57 59  1  0  0  0  0
 57 60  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 62 64  1  0  0  0  0
 65 66  1  0  0  0  0
 65 67  1  0  0  0  0
 65 68  1  0  0  0  0
 69 70  1  0  0  0  0
 69 71  1  0  0  0  0
 69 72  1  0  0  0  0
 73 74  1  0  0  0  0
 73 75  1  0  0  0  0
 73 76  1  0  0  0  0
 77 78  4  0  0  0  0
 77 82  4  0  0  0  0
 78 79  4  0  0  0  0
 79 80  4  0  0  0  0
 80 81  4  0  0  0  0
 81 82  4  0  0  0  0
 83 84  1  0  0  0  0
 83 87  1  0  0  0  0
 84 85  1  0  0  0  0
 85 86  1  0  0  0  0
 86 87  1  0  0  0  0
M  STY 14   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP   7 SUP   8 SUP   9 SUP  10 SUP  11 SUP  12 SUP  13 SUP  14 SUP
M  SAL   1  6  11  12  13  14  15  16
M  SBL   1  1  15
M  SMT   1 Ph
M  SAL   2  6  17  18  19  20  21  22
M  SBL   2  1  18
M  SMT   2 Ph
M  SAL   3  6  23  24  25  26  27  28
M  SBL   3  1  19
M  SMT   3 Ph
M  SAL   4  6  29  30  31  32  33  34
M  SBL   4  1   5
M  SMT   4 Ph
M  SAL   5  6  35  36  37  38  39  40
M  SBL   5  1   6
M  SMT   5 Ph
M  SAL   6  6  41  42  43  44  45  46
M  SBL   6  1  10
M  SMT   6 Ph
M  SAL   7  6  47  48  49  50  51  52
M  SBL   7  1  11
M  SMT   7 Ph
M  SAL   8  6  77  78  79  80  81  82
M  SBL   8  1  16
M  SMT   8 Ph
M  SAL   9  4  53  54  55  56
M  SBL   9  1  23
M  SMT   9 But
M  SAL  10  4  57  58  59  60
M  SBL  10  1  24
M  SMT  10 But
M  SAL  11  4  61  62  63  64
M  SBL  11  1  25
M  SMT  11 But
M  SAL  12  4  65  66  67  68
M  SBL  12  1  20
M  SMT  12 But
M  SAL  13  4  69  70  71  72
M  SBL  13  1  21
M  SMT  13 But
M  SAL  14  4  73  74  75  76
M  SBL  14  1  22
M  SMT  14 But
M  END
>  <MOL_ID>
molbank-2022-M1334-s002

>  <DOI>
10.3390/M1334

$$$$

File : molbank-2022-M1334-s002-mod.mol

 87 96  0  0  0  0  0  0  0  0999 V2000
  188.0306  208.2751    0.0000 Cu  0  0  0  0  0  0  0  0  0  0  0  0
  256.1257  247.8439    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  256.1257  359.1886    0.0000 Cu  0  0  0  0  0  0  0  0  0  0  0  0
  256.1257  469.6131    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  188.0306  509.1819    0.0000 Cu  0  0  0  0  0  0  0  0  0  0  0  0
  119.0153  469.6131    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  119.0153  359.1886    0.0000 Cu  0  0  0  0  0  0  0  0  0  0  0  0
  119.0153  247.8439    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  188.0306  129.1376    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  188.0306  589.2397    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   50.0000  509.1819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   49.8399  562.2201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8274  588.6006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -42.0250  561.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -41.8650  508.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1476  482.5241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   50.0000  287.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   49.8399  340.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8274  366.8314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -42.0250  340.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -41.8650  287.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1476  260.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   50.0000  208.2751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1476  234.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -41.8650  208.5524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -42.0250  155.5141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8274  128.8564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   49.8399  155.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  325.1411  208.2751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  325.3011  155.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  371.3136  128.8564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  417.1661  155.5141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  370.9935  234.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  417.0060  208.5524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  325.1411  287.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  370.9935  260.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  417.0060  287.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  417.1661  340.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  371.3136  366.8314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  325.3011  340.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  325.1411  430.0443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  325.3011  377.0061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  371.3136  350.6256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  417.1661  377.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  417.0060  430.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  370.9935  456.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  325.1411  509.1819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  370.9935  482.5241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  417.0060  508.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  417.1661  561.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  371.3136  588.6006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  325.3011  562.2201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  107.9729  589.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   81.2856  635.4633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   81.2856  543.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   54.5984  589.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  188.0306  668.3772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  233.7230  694.7577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  142.3383  694.7577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  188.0306  721.1382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  293.5487  543.5473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  267.1682  589.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  293.5487  634.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  319.9292  589.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  188.0306   50.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  142.3383   23.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  233.7230   23.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  188.0306   -2.7610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  267.1682  129.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  293.5487   83.4452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  293.5487  174.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  319.9292  129.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  107.9729  129.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   81.2856  175.3612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   81.2856   82.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   54.5984  129.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1476  456.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -41.8650  430.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -42.0250  377.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8274  350.6256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   49.8399  377.0061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   50.0000  430.0443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  114.4660  950.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   50.0000  902.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   74.6891  827.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  154.2429  827.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  178.9320  902.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2 29  1  0  0  0  0
  2 35  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4 41  1  0  0  0  0
  4 47  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 82  1  0  0  0  0
  7  8  1  0  0  0  0
  8 17  1  0  0  0  0
  8 23  1  0  0  0  0
  9 65  1  0  0  0  0
  9 69  1  0  0  0  0
  9 73  1  0  0  0  0
 10 53  1  0  0  0  0
 10 57  1  0  0  0  0
 10 62  1  0  0  0  0
 11 12  4  0  0  0  0
 11 16  4  0  0  0  0
 12 13  4  0  0  0  0
 13 14  4  0  0  0  0
 14 15  4  0  0  0  0
 15 16  4  0  0  0  0
 17 18  4  0  0  0  0
 17 22  4  0  0  0  0
 18 19  4  0  0  0  0
 19 20  4  0  0  0  0
 20 21  4  0  0  0  0
 21 22  4  0  0  0  0
 23 24  4  0  0  0  0
 23 28  4  0  0  0  0
 24 25  4  0  0  0  0
 25 26  4  0  0  0  0
 26 27  4  0  0  0  0
 27 28  4  0  0  0  0
 29 30  4  0  0  0  0
 29 33  4  0  0  0  0
 30 31  4  0  0  0  0
 31 32  4  0  0  0  0
 32 34  4  0  0  0  0
 33 34  4  0  0  0  0
 35 36  4  0  0  0  0
 35 40  4  0  0  0  0
 36 37  4  0  0  0  0
 37 38  4  0  0  0  0
 38 39  4  0  0  0  0
 39 40  4  0  0  0  0
 41 42  4  0  0  0  0
 41 46  4  0  0  0  0
 42 43  4  0  0  0  0
 43 44  4  0  0  0  0
 44 45  4  0  0  0  0
 45 46  4  0  0  0  0
 47 48  4  0  0  0  0
 47 52  4  0  0  0  0
 48 49  4  0  0  0  0
 49 50  4  0  0  0  0
 50 51  4  0  0  0  0
 51 52  4  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 53 56  1  0  0  0  0
 57 58  1  0  0  0  0
 57 59  1  0  0  0  0
 57 60  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 62 64  1  0  0  0  0
 65 66  1  0  0  0  0
 65 67  1  0  0  0  0
 65 68  1  0  0  0  0
 69 70  1  0  0  0  0
 69 71  1  0  0  0  0
 69 72  1  0  0  0  0
 73 74  1  0  0  0  0
 73 75  1  0  0  0  0
 73 76  1  0  0  0  0
 77 78  4  0  0  0  0
 77 82  4  0  0  0  0
 78 79  4  0  0  0  0
 79 80  4  0  0  0  0
 80 81  4  0  0  0  0
 81 82  4  0  0  0  0
 83 84  1  0  0  0  0
 83 87  1  0  0  0  0
 84 85  1  0  0  0  0
 85 86  1  0  0  0  0
 86 87  1  0  0  0  0
M  STY 14   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP   7 SUP   8 SUP   9 SUP  10 SUP  11 SUP  12 SUP  13 SUP  14 SUP
M  SAL   1  6  11  12  13  14  15  16
M  SBL   1  1  15
M  SMT   1 Ph
M  SAL   2  6  17  18  19  20  21  22
M  SBL   2  1  18
M  SMT   2 Ph
M  SAL   3  6  23  24  25  26  27  28
M  SBL   3  1  19
M  SMT   3 Ph
M  SAL   4  6  29  30  31  32  33  34
M  SBL   4  1   5
M  SMT   4 Ph
M  SAL   5  6  35  36  37  38  39  40
M  SBL   5  1   6
M  SMT   5 Ph
M  SAL   6  6  41  42  43  44  45  46
M  SBL   6  1  10
M  SMT   6 Ph
M  SAL   7  6  47  48  49  50  51  52
M  SBL   7  1  11
M  SMT   7 Ph
M  SAL   8  6  77  78  79  80  81  82
M  SBL   8  1  16
M  SMT   8 Ph
M  SAL   9  4  53  54  55  56
M  SBL   9  1  23
M  SMT   9 But
M  SAL  10  4  57  58  59  60
M  SBL  10  1  24
M  SMT  10 But
M  SAL  11  4  61  62  63  64
M  SBL  11  1  25
M  SMT  11 But
M  SAL  12  4  65  66  67  68
M  SBL  12  1  20
M  SMT  12 But
M  SAL  13  4  69  70  71  72
M  SBL  13  1  21
M  SMT  13 But
M  SAL  14  4  73  74  75  76
M  SBL  14  1  22
M  SMT  14 But
M  END
>  <MOL_ID>
molbank-2022-M1334-s002-mod

>  <DOI>
10.3390/M1334

$$$$

File : molbank-2022-M1333-s002.mol

 42 49  0  0  0  0  0  0  0  0999 V2000
   -5.6842   -0.5314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6842   -1.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9697   -1.7689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2553   -1.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2553   -0.5314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9697   -0.1189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5408   -0.1189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8263   -0.5314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8263   -1.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2132    0.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5488    0.7743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3693    0.6881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5408   -1.7689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1119   -1.7689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1119   -2.5939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3974   -3.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6829   -2.5939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6829   -1.7689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3974   -1.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4063   -0.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1513   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3444   -1.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2077   -0.4939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0473    0.2907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8542    0.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0146   -0.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5667   -0.0524    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3737   -0.2239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9257    0.3892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6707    1.1738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8638    1.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3117    0.7323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2228    1.7869    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0433    1.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3788    2.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7657    3.0064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0513    2.5939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5282    1.0332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3487    1.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6842    1.8732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1993    2.5406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2976    2.9294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  4 13  1  0
 13  9  2  0
  9 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 10 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 27  1  0
 30 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 33  1  0
 34 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 35  1  0
 37 42  2  0
M  END
>  <MOL_ID>
molbank-2022-M1333-s002

>  <DOI>
10.3390/M1333

$$$$

File : molbank-2022-M1333-s002-mod.mol

 42 49  0  0  0  0  0  0  0  0999 V2000
    1.1701    2.0997   -0.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0146    1.3831   -0.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0051    0.0109   -0.3975 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2297   -0.6702   -0.4298 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4266    0.0624   -0.3554 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3852    1.4457   -0.2513 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6485   -0.6008   -0.3859 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6526   -1.9757   -0.4904 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3814   -2.6909   -0.5652 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9795   -2.3905   -0.5012 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7686   -1.2262   -0.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9342   -0.1647   -0.3325 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2471   -2.0218   -0.5324 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3675   -4.1677   -0.6783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6590   -4.9342    0.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -6.3095    0.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3418   -6.9284   -0.8898 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0460   -6.1735   -1.8107 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0583   -4.7971   -1.7138 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4692   -3.7848   -0.5992 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3400   -4.1507   -1.6256 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7931   -5.4511   -1.7113 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3851   -6.3914   -0.7821 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5219   -6.0346    0.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0660   -4.7361    0.3380 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8834   -7.8102   -0.8818 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1270   -7.9476   -0.1119 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5157   -9.3582    0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8843   -9.4537    0.6907 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8094   -8.8017    2.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3558   -7.3474    1.9204 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0025   -7.3130    1.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1313   -8.8382    2.7047 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4420   -9.4615    3.9109 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8050   -9.2545    4.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2780   -8.5037    3.0591 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2515   -8.2700    2.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6944  -10.1816    4.8302 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3003  -10.6879    5.9632 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6509  -10.4797    6.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4058   -9.7718    5.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3250   -7.6409    1.1808 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  4 13  1  0
 13  9  2  0
  9 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 10 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 27  1  0
 30 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 33  1  0
 34 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 35  1  0
 37 42  2  0
M  END
>  <MOL_ID>
molbank-2022-M1333-s002-mod

>  <DOI>
10.3390/M1333

$$$$

File : molbank-2022-M1332-s003.mol

 21 24  0  0  0  0  0  0  0  0999 V2000
    0.4125    1.3492    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.3492    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.6348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.6348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674   -0.8643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.3492    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6674   -0.8643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.6348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.6348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1349    1.3022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9195    1.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9195    0.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1349   -0.0327    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1349   -0.0327    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9195    0.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9195    1.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1349    1.3022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5870   -0.2627    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.5870   -0.2627    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  2  0
  4  7  2  0
  7  8  1  0
  8  9  1  0
  9  5  2  0
  6 10  1  0
  3 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 11  1  0
 10 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 10  2  0
 14 20  1  0
 17 21  1  0
M  END
>  <MOL_ID>
molbank-2022-M1332-s003

>  <DOI>
10.3390/M1332

$$$$

File : molbank-2022-M1332-s003-mod.mol

 21 24  0  0  0  0  0  0  0  0999 V2000
    3.9547   -0.3366    0.6607 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880    0.1861    0.6347 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4948    1.2987   -0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5577    2.0070   -0.7514 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8539    1.4302   -0.7175 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0063    0.1811    0.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5453    3.1141   -1.4642 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9789    3.3810   -2.0121 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7153    2.1485   -1.4076 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3165   -0.4823    0.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1226    1.8288    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0126    1.0758    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1804    1.8055    0.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0212    3.1345    0.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6911    3.5338    0.0138 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.5143   -0.5403   -1.1492 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.6078   -1.4711   -0.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0469   -1.6896    1.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7894   -1.1528    1.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4297    4.3962    0.0463 Br  0  0  0  0  0  0  0  0  0  0  0  0
   10.3204   -2.0789   -0.6573 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  2  0
  4  7  2  0
  7  8  1  0
  8  9  1  0
  9  5  2  0
  6 10  1  0
  3 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 11  1  0
 10 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 10  2  0
 14 20  1  0
 17 21  1  0
M  END
>  <MOL_ID>
molbank-2022-M1332-s003-mod

>  <DOI>
10.3390/M1332

$$$$

File : molbank-2022-M1332-s002.mol

 57 66  0  0  0  0  0  0  0  0999 V2000
    0.6358    2.6535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1892    2.6535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6017    1.9390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1892    1.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6358    1.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0483    1.9390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4442    0.4399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2233   -0.0450    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8907    0.4399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8733    1.9390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4267    1.9390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9117    2.6065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6963    2.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6963    1.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9117    1.2716    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3582    1.2716    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1428    1.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1428    2.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3582    2.6065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3637    1.0416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8103    1.0416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7240    0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3915   -0.2638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1451    0.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2314    0.8923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5639    1.3772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1174    1.3772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7848    0.8923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6986    0.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9449   -0.2638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2775    0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2506   -0.5413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8381   -1.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0312   -1.0843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4777   -1.0843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2847   -1.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6972   -0.5413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0931   -2.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5410   -2.6535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7341   -2.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4791   -1.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9257   -1.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1806   -2.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9876   -2.6535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5396   -2.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1561   -2.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6728   -1.6135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8552   -1.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3720   -1.0343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5543   -1.1202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0711   -0.4551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1561    1.9700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8217    1.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0041    1.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6697    0.3819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8520    0.2960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5176   -0.4551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 50 51  1  0
 49 50  1  0
 48 49  1  0
 47 48  1  0
 46 47  1  0
 32 51  1  0
 56 57  1  0
 55 56  1  0
 54 55  1  0
 53 54  1  0
 52 53  1  0
 37 57  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  2  0
  4  7  2  0
  7  8  1  0
  8  9  1  0
  9  5  2  0
  6 10  1  0
  3 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 11  1  0
 10 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 10  2  0
 14 20  1  0
 17 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 20 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 20  1  0
 29 32  1  0
 32 33  1  0
 33 34  2  0
 34 30  1  0
 23 35  1  0
 35 36  2  0
 36 37  1  0
 37 24  1  0
 33 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 34  1  0
 35 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 36  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  6  46  47  48  49  50  51
M  SBL   1  1   6
M  SMT   1 ^C6H13
M  SBV   1   6    0.8205   -0.0862
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  6  52  53  54  55  56  57
M  SBL   2  1  12
M  SMT   2 C6H13
M  SBV   2  12   -0.8205   -0.0862
M  END
>  <MOL_ID>
molbank-2022-M1332-s002

>  <DOI>
10.3390/M1332

$$$$

File : molbank-2022-M1332-s002-mod.mol

 57 66  0  0  0  0  0  0  0  0999 V2000
   -3.0608  -10.4956   -0.7361 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0882   -9.6662   -0.6997 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1188   -8.5251   -0.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3372   -8.1551    0.7114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4192   -9.0722    0.6653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2155  -10.3028   -0.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6352   -7.0999    1.4403 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0853   -7.2547    1.9879 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4466   -8.6353    1.3633 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2858  -11.3051   -0.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9520   -7.6315   -0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3501   -8.0391   -0.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2691   -7.0207   -0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7331   -5.7686   -0.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0219   -5.8746   -0.0246 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4203  -11.7066    1.0606 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2103  -12.8985    0.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6011  -12.9351   -1.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5536  -12.0613   -1.3251 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5089   -4.5117   -0.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3609  -13.7336    0.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9025  -13.6085    1.7151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9855  -14.3993    2.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5290  -15.3179    1.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9753  -15.4314   -0.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9122  -14.6477   -0.4677 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9081   -4.5518   -0.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6365   -3.3916   -0.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9918   -2.1565   -0.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5886   -2.1077   -0.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8492   -3.2850   -0.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4724   -0.8594   -0.0364 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4229    0.0417   -0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2200   -0.6795   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7804  -14.5181    3.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7519  -15.4998    3.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5856  -15.9669    1.7830 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3835    1.4329   -0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1715    2.0886    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0166    1.3740    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7282  -13.8814    4.5565 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6337  -14.2193    5.5391 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5947  -15.1895    5.2993 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6576  -15.8272    4.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2901    0.6837   -4.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8110    0.5473   -2.9674 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3299    0.1639   -2.9546 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8508    0.0275   -1.5080 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3697   -0.3559   -1.4952 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8906   -0.4923   -0.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.7090  -17.1957   -2.2647 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5178  -17.8508   -1.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6556  -16.7708   -0.9061 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4644  -17.4259   -0.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6023  -16.3459    0.4524 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4111  -17.0010    1.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
 50 51  1  0
 49 50  1  0
 48 49  1  0
 47 48  1  0
 46 47  1  0
 32 51  1  0
 56 57  1  0
 55 56  1  0
 54 55  1  0
 53 54  1  0
 52 53  1  0
 37 57  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  2  0
  4  7  2  0
  7  8  1  0
  8  9  1  0
  9  5  2  0
  6 10  1  0
  3 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 11  1  0
 10 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 10  2  0
 14 20  1  0
 17 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 20 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 20  1  0
 29 32  1  0
 32 33  1  0
 33 34  2  0
 34 30  1  0
 23 35  1  0
 35 36  2  0
 36 37  1  0
 37 24  1  0
 33 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 34  1  0
 35 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 36  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  6  46  47  48  49  50  51
M  SBL   1  1   6
M  SMT   1 ^C6H13
M  SBV   1   6    0.8205   -0.0862
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  6  52  53  54  55  56  57
M  SBL   2  1  12
M  SMT   2 C6H13
M  SBV   2  12   -0.8205   -0.0862
M  END
>  <MOL_ID>
molbank-2022-M1332-s002-mod

>  <DOI>
10.3390/M1332

$$$$

File : molbank-2022-M1331-s004.mol

 40 45  0  0  0  0  0  0  0  0999 V2000
    0.6115    2.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6117    1.2422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3242    0.8316    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0359    1.2432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0352    2.0653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3227    2.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1707    2.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6537    1.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1697    0.9873    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4759    1.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9593    2.3166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7412    2.0617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3225    3.2981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7485    0.8325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4532    2.4723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1649    2.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1642    1.2386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4523    0.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7405    1.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9583    0.9863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3249    0.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6108   -0.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6116   -1.2282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1040    0.0085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7411    2.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1529    3.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1649    2.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4350    3.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4590    2.0861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7291    3.3088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0943   -1.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5061   -2.4925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5181   -1.6705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7882   -2.8931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8122   -1.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0823   -2.4717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2202   -2.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2194   -3.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9350   -2.4935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4264    3.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  1  7  1  0
  7  8  2  0
  8  9  1  0
  9  2  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
  6 13  2  0
  4 14  2  0
 12 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 12  1  0
 19 20  2  0
 20 10  1  0
  3 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
  5 25  1  0
 27 26  1  0
 28 26  2  0
 29 27  2  0
 30 28  1  0
 25 29  1  0
 25 30  2  0
 23 31  1  0
 33 32  1  0
 34 32  2  0
 35 33  2  0
 36 34  1  0
 31 35  1  0
 31 36  2  0
 32 37  1  0
 37 38  1  0
 37 39  1  0
  7 40  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  1  40
M  SBL   1  1  45
M  SMT   1 Me
M  SBV   1 45   -7.7119    7.2975
M  END
>  <MOL_ID>
molbank-2022-M1331-s004

>  <DOI>
10.3390/M1331

$$$$

File : molbank-2022-M1331-s004-mod.mol

 40 45  0  0  0  0  0  0  0  0999 V2000
    6.0254   -0.6842   -0.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9875   -2.0642   -0.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7568   -2.6952    0.0463 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6142   -1.9942    0.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5966   -0.6551   -0.0308 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7413    0.0438   -0.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3786   -0.1779   -0.2848 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3067   -1.1372   -0.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5642   -2.7171   -0.1155 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.7630   -0.8992   -0.3716 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7328   -1.8589   -0.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9343   -1.2162   -0.4745 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7178    1.2579   -0.2321 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5599   -2.5904    0.1765 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2204   -1.6721   -0.5168 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2520   -0.8102   -0.6377 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0146    0.5716   -0.7218 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7380    1.0398   -0.6808 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6709    0.1272   -0.5543 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3582    0.2988   -0.4966 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7057   -4.1554    0.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7705   -4.5558    1.6042 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7385   -5.8592    1.9457 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8514   -3.7051    2.4649 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3709    0.0241   -0.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0482    1.3660    0.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2508    0.5184   -1.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8593    1.5441    1.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4577   -0.1527   -1.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0677    0.8755    1.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6839   -6.2278    3.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5760   -6.9568    5.9614 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9257   -5.8147    5.5315 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2798   -7.7356    5.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9776   -5.4481    4.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3312   -7.3773    3.7283 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5173   -7.3538    7.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8755   -8.7371    7.5390 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9345   -7.3953    7.9891 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7058    1.2880   -0.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  1  7  1  0
  7  8  2  0
  8  9  1  0
  9  2  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
  6 13  2  0
  4 14  2  0
 12 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 12  1  0
 19 20  2  0
 20 10  1  0
  3 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
  5 25  1  0
 27 26  1  0
 28 26  2  0
 29 27  2  0
 30 28  1  0
 25 29  1  0
 25 30  2  0
 23 31  1  0
 33 32  1  0
 34 32  2  0
 35 33  2  0
 36 34  1  0
 31 35  1  0
 31 36  2  0
 32 37  1  0
 37 38  1  0
 37 39  1  0
  7 40  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  1  40
M  SBL   1  1  45
M  SMT   1 Me
M  SBV   1 45   -7.7119    7.2975
M  END
>  <MOL_ID>
molbank-2022-M1331-s004-mod

>  <DOI>
10.3390/M1331

$$$$

File : molbank-2022-M1331-s003.mol

 37 42  0  0  0  0  0  0  0  0999 V2000
    0.6115    1.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6117    0.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3242    0.4131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0359    0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0352    1.6468    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3227    2.0574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1707    1.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6537    1.2338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1697    0.5688    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4759    1.2331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9593    1.8981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7412    1.6432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3225    2.8795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7485    0.4140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4532    2.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1649    1.6422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1642    0.8201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4523    0.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7405    0.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9583    0.5677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3249   -0.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6108   -0.8217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6116   -1.6468    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1040   -0.4100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7411    2.0682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1529    2.9110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1649    2.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4350    3.3117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4590    1.6676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7291    2.8902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0943   -2.0682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5061   -2.9110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5181   -2.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7882   -3.3117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8122   -1.6676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0823   -2.8902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4276    2.6815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  1  7  1  0
  7  8  2  0
  8  9  1  0
  9  2  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
  6 13  2  0
  4 14  2  0
 12 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 12  1  0
 19 20  2  0
 20 10  1  0
  3 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
  5 25  1  0
 27 26  1  0
 28 26  2  0
 29 27  2  0
 30 28  1  0
 25 29  1  0
 25 30  2  0
 23 31  1  0
 33 32  1  0
 34 32  2  0
 35 33  2  0
 36 34  1  0
 31 35  1  0
 31 36  2  0
  7 37  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  1  37
M  SBL   1  1  42
M  SMT   1 Me
M  SBV   1 42   -8.3731    7.5372
M  END
>  <MOL_ID>
molbank-2022-M1331-s003

>  <DOI>
10.3390/M1331

$$$$

File : molbank-2022-M1331-s003-mod.mol

 37 42  0  0  0  0  0  0  0  0999 V2000
    6.0254   -0.6842   -0.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9875   -2.0642   -0.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7568   -2.6952    0.0463 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6142   -1.9942    0.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5966   -0.6551   -0.0308 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7413    0.0438   -0.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3786   -0.1779   -0.2848 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3067   -1.1372   -0.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5642   -2.7171   -0.1155 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.7630   -0.8992   -0.3716 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7328   -1.8589   -0.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9343   -1.2162   -0.4745 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7178    1.2579   -0.2321 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5599   -2.5904    0.1765 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2204   -1.6721   -0.5168 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2520   -0.8102   -0.6377 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0146    0.5716   -0.7218 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7380    1.0398   -0.6808 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6709    0.1272   -0.5543 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3582    0.2988   -0.4966 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7057   -4.1554    0.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7705   -4.5558    1.6042 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7385   -5.8592    1.9457 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8514   -3.7051    2.4649 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3709    0.0241   -0.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0482    1.3660    0.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2508    0.5184   -1.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8593    1.5441    1.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4577   -0.1527   -1.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0677    0.8755    1.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6839   -6.2278    3.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5760   -6.9568    5.9614 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9257   -5.8147    5.5315 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2798   -7.7356    5.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9776   -5.4481    4.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3312   -7.3773    3.7283 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7058    1.2880   -0.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  1  7  1  0
  7  8  2  0
  8  9  1  0
  9  2  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
  6 13  2  0
  4 14  2  0
 12 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 12  1  0
 19 20  2  0
 20 10  1  0
  3 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
  5 25  1  0
 27 26  1  0
 28 26  2  0
 29 27  2  0
 30 28  1  0
 25 29  1  0
 25 30  2  0
 23 31  1  0
 33 32  1  0
 34 32  2  0
 35 33  2  0
 36 34  1  0
 31 35  1  0
 31 36  2  0
  7 37  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  1  37
M  SBL   1  1  42
M  SMT   1 Me
M  SBV   1 42   -8.3731    7.5372
M  END
>  <MOL_ID>
molbank-2022-M1331-s003-mod

>  <DOI>
10.3390/M1331

$$$$

File : molbank-2022-M1331-s002.mol

 27 31  0  0  0  0  0  0  0  0999 V2000
    0.6102   -0.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6180   -1.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3339   -1.4261    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0419   -1.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0341   -0.1861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3182    0.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1741    0.0469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6510   -0.6228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1614   -1.2833    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4731   -0.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9627    0.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7421   -0.2317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3103    1.0402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7578   -1.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4580    0.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1660   -0.2453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1582   -1.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4423   -1.4716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7343   -1.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9500   -1.3004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7421    0.2317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1582    1.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1660    0.2453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4423    1.4716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4580   -0.1726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7343    1.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4384    0.8270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  1  7  1  0
  7  8  2  0
  8  9  1  0
  9  2  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
  6 13  2  0
  4 14  2  0
 12 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 12  1  0
 19 20  2  0
 20 10  1  0
  5 21  1  0
 23 22  1  0
 24 22  2  0
 25 23  2  0
 26 24  1  0
 21 25  1  0
 21 26  2  0
  7 27  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  1  27
M  SBL   1  1  31
M  SMT   1 Me
M  SBV   1 31   -7.9960    5.3884
M  END
>  <MOL_ID>
molbank-2022-M1331-s002

>  <DOI>
10.3390/M1331

$$$$

File : molbank-2022-M1331-s002-mod.mol

 27 31  0  0  0  0  0  0  0  0999 V2000
   -3.0947    6.2952    0.5487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1265    7.1352    0.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5058    8.3826   -0.4497 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7846    8.7832   -0.4113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7610    8.0064    0.0853 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4889    6.7802    0.5697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5432    5.0321    0.9972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2229    4.9389    0.8248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5881    6.3979    0.0901 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4077    3.7622    1.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9405    3.6374    1.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2915    2.4037    1.5016 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3792    6.0818    1.0187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0694    9.8849   -0.8398 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4910    1.7567    1.5815 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5690    0.5146    2.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4131   -0.1306    2.5730 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2111    0.5023    2.4996 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1456    1.7997    1.9516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8680    2.6304    1.7558 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0804    8.4787    0.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6854    9.4105    0.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8546    9.6503    1.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2168    8.7061   -0.9645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5538    9.1862    1.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9150    8.2448   -0.9846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3782    3.9332    1.6025 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  1  7  1  0
  7  8  2  0
  8  9  1  0
  9  2  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
  6 13  2  0
  4 14  2  0
 12 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 12  1  0
 19 20  2  0
 20 10  1  0
  5 21  1  0
 23 22  1  0
 24 22  2  0
 25 23  2  0
 26 24  1  0
 21 25  1  0
 21 26  2  0
  7 27  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  1  27
M  SBL   1  1  31
M  SMT   1 Me
M  SBV   1 31   -7.9960    5.3884
M  END
>  <MOL_ID>
molbank-2022-M1331-s002-mod

>  <DOI>
10.3390/M1331

$$$$

File : molbank-2022-M1330-s002.mol

 78 80  0  0  0  0  0  0  0  0999 V2000
   -0.8317    0.8215   -1.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7833   -0.7027   -0.7993 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6243   -1.1947   -0.3987 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6867   -0.8815   -1.4746 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5141    0.4985   -1.9924 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3689    1.2363   -1.7993 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5400   -1.6529   -1.8436 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5729   -2.7021   -0.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0257   -0.4645    0.8761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7407   -1.4303   -0.9149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0844    1.1737   -1.8271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2970    0.7547   -1.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5167    0.9664   -1.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8183   -3.1948   -0.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0999   -4.4956   -0.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4911   -4.9882   -0.5622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0241   -5.4594    0.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7294    0.5474   -0.7897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6696    1.6224   -2.8979 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2530   -1.4594    1.9714 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6160   -1.0422    3.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8434   -2.0370    4.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7950    0.4198    3.4564 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3474    1.3369   -2.7517 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7734    2.5169   -3.0132 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5670    2.4311   -2.4202 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2907    3.3621   -2.4385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8750    3.7954   -1.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8201    4.8211   -1.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1807    5.4135   -2.4788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5963    4.9802   -3.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6513    3.9544   -3.6486 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7187    0.9543   -3.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3263    2.1033   -4.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4164    3.3402   -3.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7216    1.7131   -4.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8528    1.3506   -0.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2750   -3.1993   -0.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8674   -2.9402    0.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9627    0.1083    0.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2133    0.2356    1.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1166    2.2727   -1.9999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0659    0.6438   -2.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1847    0.2726   -0.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6088   -2.4865   -0.7273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1441   -4.1311   -0.8412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4775   -5.7292   -1.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8858   -5.4703    0.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9334   -4.9100    0.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3069   -5.9622    1.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1010   -6.2224   -0.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4159    0.0821    0.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3618    1.4391   -0.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3117   -0.1900   -1.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6643    1.8588   -3.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2034    0.9332   -3.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2546    2.5625   -2.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1215   -2.5336    1.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6629   -3.0645    3.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8930   -1.9566    4.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1437   -1.8298    5.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5830    0.9961    2.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0925    0.7382    4.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8422    0.6118    3.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5906    3.3283   -0.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2811    5.1628   -0.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9260    6.2224   -2.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8807    5.4474   -4.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1904    3.6127   -4.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3597    0.7341   -2.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6531    0.0508   -3.8612 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6852    2.3242   -4.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8604    4.1799   -3.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3967    3.6254   -2.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0575    3.1193   -2.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1666    2.5522   -5.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6557    0.8096   -5.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3618    1.4924   -3.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  6  1  1  0
  1 11  1  0
  1 37  1  0
  2  3  1  0
  2 10  2  0
  3  4  1  0
  3  8  1  0
  3  9  1  0
  4  5  1  0
  4  7  2  0
  6  5  2  0
 24  5  1  0
 26  6  1  0
  8 14  1  0
  8 38  1  0
  8 39  1  0
  9 20  1  0
  9 40  1  0
  9 41  1  0
 11 12  1  0
 11 42  1  0
 11 43  1  0
 12 13  2  0
 12 44  1  0
 13 18  1  0
 13 19  1  0
 14 15  2  0
 14 45  1  0
 15 16  1  0
 15 17  1  0
 16 46  1  0
 16 47  1  0
 16 48  1  0
 17 49  1  0
 17 50  1  0
 17 51  1  0
 18 52  1  0
 18 53  1  0
 18 54  1  0
 19 55  1  0
 19 56  1  0
 19 57  1  0
 20 21  2  0
 20 58  1  0
 21 22  1  0
 21 23  1  0
 22 59  1  0
 22 60  1  0
 22 61  1  0
 23 62  1  0
 23 63  1  0
 23 64  1  0
 24 25  2  0
 24 33  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 32  2  0
 28 29  2  0
 28 65  1  0
 29 30  1  0
 29 66  1  0
 30 31  2  0
 30 67  1  0
 31 32  1  0
 31 68  1  0
 32 69  1  0
 33 34  1  0
 33 70  1  0
 33 71  1  0
 34 35  1  0
 34 36  1  0
 34 72  1  0
 35 73  1  0
 35 74  1  0
 35 75  1  0
 36 76  1  0
 36 77  1  0
 36 78  1  0
M  END
>  <MOL_ID>
molbank-2022-M1330-s002

>  <DOI>
10.3390/M1330

$$$$

File : molbank-2022-M1330-s002-mod.mol

 78 80  0  0  0  0  0  0  0  0999 V2000
   -2.4095   -2.2077   -2.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1895   -3.1021   -2.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0098   -4.1959   -3.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2402   -5.0884   -3.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5240   -4.4050   -2.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6122   -3.0793   -2.5313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1669   -6.2924   -3.2949 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2402   -5.0160   -2.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8759   -3.5770   -4.6103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3741   -2.9460   -1.3076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5928   -1.4560   -0.9502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9065   -2.4389    0.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1847   -2.4519    1.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4862   -6.0150   -3.9934 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6268   -7.2853   -3.7061 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6944   -7.7294   -2.2676 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7210   -8.3025   -4.8140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4958   -3.4375    2.3381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0394   -1.4853    1.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3464   -2.6967   -4.6534 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2470   -1.4576   -5.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0704   -0.9390   -5.5832 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4499   -0.5508   -5.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8342   -4.8887   -3.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6551   -3.9157   -2.7799 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9094   -2.7815   -2.4265 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4367   -1.5450   -2.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9115   -0.3675   -2.5456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4337    0.8496   -2.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4782    0.8963   -1.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0037   -0.2747   -0.7341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4893   -1.4951   -1.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2257   -6.2770   -3.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3503   -7.1813   -2.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8678   -8.5556   -2.7286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9789   -7.3363   -1.6389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2871   -1.4951   -3.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0992   -4.3506   -2.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0937   -5.5432   -1.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7792   -4.3696   -5.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7614   -2.9803   -4.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4139   -0.7458   -1.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6755   -0.9199   -0.7069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7264   -3.1326    0.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5465   -5.6835   -5.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3160   -7.8469   -1.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2211   -8.6817   -2.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2268   -6.9809   -1.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5834   -8.0774   -5.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8341   -9.2980   -4.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1862   -8.2679   -5.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9317   -4.3554    2.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2180   -3.0092    3.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5626   -3.6610    2.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4245   -0.4658    1.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5142   -1.6937    2.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3511   -1.5973    0.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3044   -3.0873   -4.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6755   -0.5879   -4.7473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8909   -0.1146   -6.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5975   -1.7394   -6.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9957   -0.6285   -5.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1238    0.4789   -4.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1002   -0.8468   -4.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0952   -0.4032   -3.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0255    1.7658   -2.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8846    1.8492   -0.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8197   -0.2351   -0.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9028   -2.4094   -0.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1823   -6.2378   -4.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4635   -6.6759   -4.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0473   -6.7361   -1.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1708   -9.0009   -3.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9566   -9.1999   -1.8539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8448   -8.4452   -3.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0677   -7.9806   -0.7642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2819   -7.7815   -2.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6102   -6.3572   -1.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  6  1  1  0
  1 11  1  0
  1 37  1  0
  2  3  1  0
  2 10  2  0
  3  4  1  0
  3  8  1  0
  3  9  1  0
  4  5  1  0
  4  7  2  0
  6  5  2  0
 24  5  1  0
 26  6  1  0
  8 14  1  0
  8 38  1  0
  8 39  1  0
  9 20  1  0
  9 40  1  0
  9 41  1  0
 11 12  1  0
 11 42  1  0
 11 43  1  0
 12 13  2  0
 12 44  1  0
 13 18  1  0
 13 19  1  0
 14 15  2  0
 14 45  1  0
 15 16  1  0
 15 17  1  0
 16 46  1  0
 16 47  1  0
 16 48  1  0
 17 49  1  0
 17 50  1  0
 17 51  1  0
 18 52  1  0
 18 53  1  0
 18 54  1  0
 19 55  1  0
 19 56  1  0
 19 57  1  0
 20 21  2  0
 20 58  1  0
 21 22  1  0
 21 23  1  0
 22 59  1  0
 22 60  1  0
 22 61  1  0
 23 62  1  0
 23 63  1  0
 23 64  1  0
 24 25  2  0
 24 33  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 32  2  0
 28 29  2  0
 28 65  1  0
 29 30  1  0
 29 66  1  0
 30 31  2  0
 30 67  1  0
 31 32  1  0
 31 68  1  0
 32 69  1  0
 33 34  1  0
 33 70  1  0
 33 71  1  0
 34 35  1  0
 34 36  1  0
 34 72  1  0
 35 73  1  0
 35 74  1  0
 35 75  1  0
 36 76  1  0
 36 77  1  0
 36 78  1  0
M  END
>  <MOL_ID>
molbank-2022-M1330-s002-mod

>  <DOI>
10.3390/M1330

$$$$

File : molbank-2022-M1329-s011.mol

 65 69  0  0  0  0  0  0  0  0999 V2000
   -3.4484    2.7028    0.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9303    3.9974    0.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5488    4.1995    0.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6743    3.1045    0.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2052    1.8084    0.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5856    1.6071    0.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8150    3.3156    0.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5778    2.0298    0.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9502    0.8493    0.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4146    0.6803    0.0413 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7082   -0.2520    0.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3078   -1.3662   -0.6872 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0986   -2.5152   -0.6996 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2898   -2.5498    0.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6903   -1.4356    0.7624 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8994   -0.2866    0.7749 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8475   -1.4692    1.4665 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0580   -3.6659    0.0131 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9323    2.0613    0.1115 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3373    4.4045    0.1372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0517    5.4597    0.1271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7894    2.5098    0.0209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1399    0.2169   -0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6701   -0.4576   -1.2198 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2757   -1.7201   -0.7252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2936   -1.7475    0.6649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7012   -0.5050    1.1983 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8700   -2.8151   -1.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4886   -3.9667   -0.7668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5067   -3.9944    0.6386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9064   -2.8706    1.3677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0940   -5.2388    1.3612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0570   -5.1821   -1.5268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6292   -0.0198   -2.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2067   -0.7211   -3.2951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0540    1.2198   -2.6779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9147    1.4832   -4.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6911   -0.1141    2.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2912   -0.8499    3.2730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1232    1.1141    2.7107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0193    1.3235    4.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6115    4.8611    0.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3684   -1.3388   -1.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7828   -3.3940   -1.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    0.5922    1.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9547   -0.6107    1.9094 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8373   -3.5003    0.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2543    1.1442    0.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8014    6.0783    0.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9547    1.5522   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2525    0.2420   -0.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8474   -2.7824   -2.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9122   -2.8811    2.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1720   -5.0741    2.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7617   -6.0783    1.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0421   -5.4891    1.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7929   -5.9930   -0.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8885   -5.5232   -2.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1690   -4.9336   -2.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2697    2.5153   -4.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8435    1.3914   -4.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5200    0.7523   -4.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3803    2.3465    4.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6397    0.5710    4.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9560    1.2194    4.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  1  6  1  0
  1 22  1  0
  3  2  1  0
  2 42  1  0
  4  3  2  0
  3 21  1  0
  5  4  1  0
  7  4  1  0
  5  6  2  0
 10  5  1  0
  6 23  1  0
  7  8  1  0
  7 20  2  0
  8  9  2  0
  8 19  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 16  2  0
 12 13  2  0
 12 43  1  0
 13 14  1  0
 13 44  1  0
 14 15  2  0
 14 18  1  0
 15 16  1  0
 15 17  1  0
 16 45  1  0
 17 46  1  0
 18 47  1  0
 19 48  1  0
 21 49  1  0
 22 50  1  0
 24 23  1  0
 23 27  1  0
 23 51  1  0
 24 25  1  0
 24 34  1  0
 26 25  2  0
 28 25  1  0
 27 26  1  0
 26 31  1  0
 27 38  1  0
 29 28  2  0
 28 52  1  0
 30 29  1  0
 29 33  1  0
 31 30  2  0
 30 32  1  0
 31 53  1  0
 32 54  1  0
 32 55  1  0
 32 56  1  0
 33 57  1  0
 33 58  1  0
 33 59  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 60  1  0
 37 61  1  0
 37 62  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 63  1  0
 41 64  1  0
 41 65  1  0
M  END
>  <MOL_ID>
molbank-2022-M1329-s011

>  <DOI>
10.3390/M1329

$$$$

File : molbank-2022-M1329-s011-mod.mol

 65 69  0  0  0  0  0  0  0  0999 V2000
    2.1125    3.1181   -0.8931 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5520    3.3646    0.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0708    2.3363    1.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1596    1.0485    0.6236 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7197    0.8034   -0.6893 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1977    1.8465   -1.4385 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7107   -0.0726    1.4013 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7634   -1.3421    0.7695 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3106   -1.4738   -0.5088 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8096   -0.4399   -1.2063 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3720   -2.8000   -1.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2532   -3.3085   -1.8163 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3126   -4.5484   -2.4155 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4818   -5.2943   -2.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6014   -4.7933   -1.6984 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5509   -3.5491   -1.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7452   -5.5271   -1.6462 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5351   -6.5158   -2.9529 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2617   -2.4194    1.4352 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1068    0.0833    2.5454 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4956    2.5738    2.4348 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6001    4.1341   -1.6336 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7221    1.5978   -2.8467 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2949    1.9200   -2.9637 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1746    2.9464   -3.9124 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4326    3.2888   -4.3977 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4131    2.4948   -3.7807 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9513    3.6087   -4.3881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8216    4.6026   -5.3382 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4289    4.9429   -5.8206 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5531    4.2902   -5.3543 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5651    6.0278   -6.8577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0454    5.3173   -5.8505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7135    1.3372   -2.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4886    0.3920   -1.5557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9704    1.8024   -2.4166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0062    1.1262   -1.6563 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7414    2.5467   -4.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4779    1.7370   -3.4752 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2523    3.4959   -4.8100 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6776    3.4339   -5.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4842    4.3608    0.8145 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3422   -2.7302   -1.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4475   -4.9403   -2.9297 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4192   -3.1579   -0.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3514   -5.3635   -2.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8260   -6.4932   -3.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5569   -2.2238    2.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4266    2.8275    2.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6423    4.2375   -1.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8971    0.5583   -3.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9295    3.3454   -4.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5281    4.5587   -5.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5005    5.5889   -7.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2357    6.7560   -6.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5289    6.5232   -6.7408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4374    4.7891   -6.7196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8044    5.3441   -5.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7794    6.3357   -6.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9684    1.5993   -1.8525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0493    0.0783   -1.9532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7786    1.1933   -0.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9056    2.5141   -5.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9701    4.2916   -5.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2270    3.4495   -4.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  1  6  1  0
  1 22  1  0
  3  2  1  0
  2 42  1  0
  4  3  2  0
  3 21  1  0
  5  4  1  0
  7  4  1  0
  5  6  2  0
 10  5  1  0
  6 23  1  0
  7  8  1  0
  7 20  2  0
  8  9  2  0
  8 19  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 16  2  0
 12 13  2  0
 12 43  1  0
 13 14  1  0
 13 44  1  0
 14 15  2  0
 14 18  1  0
 15 16  1  0
 15 17  1  0
 16 45  1  0
 17 46  1  0
 18 47  1  0
 19 48  1  0
 21 49  1  0
 22 50  1  0
 24 23  1  0
 23 27  1  0
 23 51  1  0
 24 25  1  0
 24 34  1  0
 26 25  2  0
 28 25  1  0
 27 26  1  0
 26 31  1  0
 27 38  1  0
 29 28  2  0
 28 52  1  0
 30 29  1  0
 29 33  1  0
 31 30  2  0
 30 32  1  0
 31 53  1  0
 32 54  1  0
 32 55  1  0
 32 56  1  0
 33 57  1  0
 33 58  1  0
 33 59  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 60  1  0
 37 61  1  0
 37 62  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 63  1  0
 41 64  1  0
 41 65  1  0
M  END
>  <MOL_ID>
molbank-2022-M1329-s011-mod

>  <DOI>
10.3390/M1329

$$$$

File : molbank-2022-M1329-s010.mol

 41 45  0  0  0  0  0  0  0  0999 V2000
   -1.4064   -1.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4064   -1.8470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8023   -2.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1981   -1.8470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1981   -1.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8023   -0.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4061   -2.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0103   -1.8470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0103   -1.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4061   -0.8006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6145   -0.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2186   -1.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8228   -0.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8228   -0.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2186    0.2459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6145   -0.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2186    0.9436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4270    0.2459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6145   -2.1958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4061   -2.8935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8023   -2.8935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0106   -0.8006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8023   -0.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2378    0.3072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4534    0.9707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1511    0.9707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3667    0.3072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1046    1.5748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4534    2.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1511    2.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4999    1.5748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5636    2.8935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0409    2.8935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4257    0.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0384    0.6433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5971   -0.7149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3812   -0.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0302    0.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2016   -0.7149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6429    0.6433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4270    0.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 36 37  1  0
 34 35  2  0
 34 36  1  0
 24 34  1  0
 40 41  1  0
 38 39  2  0
 38 40  1  0
 27 38  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  5  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 15 17  1  0
 14 18  1  0
  8 19  1  0
  7 20  2  0
  3 21  1  0
  1 22  1  0
  6 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 23  1  0
 25 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 30 32  1  0
 29 33  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  34  35  36  37
M  SBL   1  1   4
M  SMT   1 COOMe
M  SBV   1   4   -0.6635    0.2156
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  4  38  39  40  41
M  SBL   2  1   8
M  SMT   2 ^COOMe
M  SBV   2   8    0.6635    0.2156
M  END
>  <MOL_ID>
molbank-2022-M1329-s010

>  <DOI>
10.3390/M1329

$$$$

File : molbank-2022-M1329-s010-mod.mol

 41 45  0  0  0  0  0  0  0  0999 V2000
    2.1128    3.1186   -0.8933 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5521    3.3652    0.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0714    2.3372    1.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1602    1.0494    0.6236 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7201    0.8039   -0.6891 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1980    1.8469   -1.4385 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7111   -0.0717    1.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7637   -1.3413    0.7701 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3111   -1.4732   -0.5082 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8100   -0.4395   -1.2059 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3729   -2.7994   -1.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2547   -3.3081   -1.8157 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3145   -4.5483   -2.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4835   -5.2937   -2.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6032   -4.7923   -1.6973 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5523   -3.5485   -1.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7473   -5.5257   -1.6453 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5372   -6.5153   -2.9521 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2618   -2.4186    1.4361 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1077    0.0846    2.5455 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4963    2.5749    2.4345 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6006    4.1345   -1.6340 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7221    1.5979   -2.8465 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2949    1.9201   -2.9634 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1745    2.9463   -3.9122 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4324    3.2886   -4.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4130    2.4947   -3.7808 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9514    3.6085   -4.3879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8219    4.6021   -5.3382 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4285    4.9423   -5.8209 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5528    4.2898   -5.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5646    6.0270   -6.8582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0457    5.3168   -5.8505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7134    1.3374   -2.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4883    0.3924   -1.5550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9703    1.8026   -2.4159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0060    1.1265   -1.6554 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7413    2.5465   -4.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4779    1.7370   -3.4754 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2521    3.4955   -4.8106 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6773    3.4336   -5.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
 36 37  1  0
 34 35  2  0
 34 36  1  0
 24 34  1  0
 40 41  1  0
 38 39  2  0
 38 40  1  0
 27 38  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  5  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 15 17  1  0
 14 18  1  0
  8 19  1  0
  7 20  2  0
  3 21  1  0
  1 22  1  0
  6 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 23  1  0
 25 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 30 32  1  0
 29 33  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  34  35  36  37
M  SBL   1  1   4
M  SMT   1 COOMe
M  SBV   1   4   -0.6635    0.2156
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  4  38  39  40  41
M  SBL   2  1   8
M  SMT   2 ^COOMe
M  SBV   2   8    0.6635    0.2156
M  END
>  <MOL_ID>
molbank-2022-M1329-s010-mod

>  <DOI>
10.3390/M1329

$$$$

File : molbank-2022-M1329-s009.mol

 71 75  0  0  0  0  0  0  0  0999 V2000
   -3.4484    2.7028   -0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9303    3.9974    0.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5488    4.1995    0.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6743    3.1045    0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2052    1.8084    0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5856    1.6071   -0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8150    3.3156    0.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5778    2.0298    0.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9502    0.8493    0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4146    0.6803   -0.0075 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7082   -0.2520    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3078   -1.3662   -0.7360 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0986   -2.5152   -0.7484 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2898   -2.5498   -0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6903   -1.4356    0.7136 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8994   -0.2866    0.7261 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8475   -1.4692    1.4177 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0580   -3.6659   -0.0357 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9323    2.0613    0.0627 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3373    4.4045    0.0884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0517    5.4597    0.0783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7894    2.5098   -0.0279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1399    0.2169   -0.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6701   -0.4576   -1.2686 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2757   -1.7201   -0.7740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2936   -1.7475    0.6161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7012   -0.5050    1.1495 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8700   -2.8151   -1.5101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4886   -3.9667   -0.8156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5067   -3.9944    0.5898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9064   -2.8706    1.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0570   -5.1821   -1.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0940   -5.2388    1.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6292   -0.0198   -2.4558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2067   -0.7211   -3.3439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0540    1.2198   -2.7267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4004    2.8955   -4.3948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9147    1.4832   -4.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6911   -0.1141    2.3536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2912   -0.8499    3.2242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1232    1.1141    2.6619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5133    2.7233    4.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0193    1.3235    4.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6115    4.8611    0.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3684   -1.3388   -1.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7828   -3.3940   -1.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    0.5922    1.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9547   -0.6107    1.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8373   -3.5003    0.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2543    1.1442    0.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8014    6.0783    0.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9547    1.5522   -0.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2525    0.2420   -0.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8474   -2.7824   -2.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9122   -2.8811    2.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7929   -5.9930   -0.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8885   -5.5232   -2.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1690   -4.9336   -2.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1720   -5.0741    2.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7617   -6.0783    1.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0421   -5.4891    1.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2899    3.1046   -5.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4717    2.9873   -4.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7951    3.6264   -3.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8435    1.3914   -4.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5200    0.7523   -4.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4308    2.8896    5.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8930    3.4759    3.8486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5766    2.8275    4.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6397    0.5710    4.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9560    1.2194    4.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  1  6  1  0
  1 22  1  0
  3  2  1  0
  2 44  1  0
  4  3  2  0
  3 21  1  0
  5  4  1  0
  7  4  1  0
  5  6  2  0
 10  5  1  0
  6 23  1  0
  7  8  1  0
  7 20  2  0
  8  9  2  0
  8 19  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 16  2  0
 12 13  2  0
 12 45  1  0
 13 14  1  0
 13 46  1  0
 14 15  2  0
 14 18  1  0
 15 16  1  0
 15 17  1  0
 16 47  1  0
 17 48  1  0
 18 49  1  0
 19 50  1  0
 21 51  1  0
 22 52  1  0
 24 23  1  0
 23 27  1  0
 23 53  1  0
 24 25  1  0
 24 34  1  0
 26 25  2  0
 28 25  1  0
 27 26  1  0
 26 31  1  0
 27 39  1  0
 29 28  2  0
 28 54  1  0
 30 29  1  0
 29 32  1  0
 31 30  2  0
 30 33  1  0
 31 55  1  0
 32 56  1  0
 32 57  1  0
 32 58  1  0
 33 59  1  0
 33 60  1  0
 33 61  1  0
 34 35  2  0
 34 36  1  0
 36 38  1  0
 37 38  1  0
 37 62  1  0
 37 63  1  0
 37 64  1  0
 38 65  1  0
 38 66  1  0
 39 40  2  0
 39 41  1  0
 41 43  1  0
 42 43  1  0
 42 67  1  0
 42 68  1  0
 42 69  1  0
 43 70  1  0
 43 71  1  0
M  END
>  <MOL_ID>
molbank-2022-M1329-s009

>  <DOI>
10.3390/M1329

$$$$

File : molbank-2022-M1329-s009-mod.mol

 71 75  0  0  0  0  0  0  0  0999 V2000
    2.1230    3.1192   -0.8817 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5663    3.3627    0.4136 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0849    2.3322    1.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1697    1.0451    0.6291 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7259    0.8029   -0.6831 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2042    1.8483   -1.4293 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7205   -0.0783    1.4036 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7689   -1.3470    0.7698 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3126   -1.4758   -0.5076 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8120   -0.4398   -1.2023 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3696   -2.8010   -1.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2481   -3.3063   -1.8153 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3035   -4.5453   -2.4166 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4712   -5.2937   -2.3653 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5935   -4.7961   -1.7056 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5471   -3.5527   -1.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7359   -5.5323   -1.6575 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5205   -6.5144   -2.9601 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2668   -2.4264    1.4325 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1198    0.0750    2.5469 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5134    2.5668    2.4418 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6107    4.1373   -1.6193 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7244    1.6027   -2.8367 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2975    1.9275   -2.9494 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1765    2.9557   -3.8960 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4337    3.2968   -4.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4145    2.5001   -3.7709 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9496    3.6207   -4.3676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8207    4.6159   -5.3164 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4291    4.9550   -5.8016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5534    4.2997   -5.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0446    5.3336   -5.8243 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5644    6.0414   -6.8371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7102    1.3453   -2.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4849    0.3984   -1.5419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9665    1.8128   -2.3965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3517    1.8039   -1.9054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0015    1.1370   -1.6347 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7423    2.5502   -3.9967 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4788    1.7384   -3.4721 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2527    3.4998   -4.8034 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0874    4.6403   -5.9275 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6771    3.4358   -5.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5016    4.3584    0.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3381   -2.7260   -1.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4362   -4.9346   -2.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4175   -3.1641   -0.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3406   -5.3687   -2.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8091   -6.4910   -3.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5646   -2.2327    2.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4451    2.8185    2.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6534    4.2428   -1.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8969    0.5634   -3.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9273    3.3584   -3.9913 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5279    4.5671   -5.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4398    4.8075   -6.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8016    5.3604   -5.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7777    6.3520   -6.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4964    5.6042   -7.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2348    6.7707   -6.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5294    6.5350   -6.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5823    1.7389   -2.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1287    1.2966   -1.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3060    2.8512   -1.6068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0472    0.0897   -1.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7709    1.2020   -0.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4750    4.6748   -6.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9421    5.5558   -5.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1375    4.5482   -6.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2291    3.4492   -4.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9021    2.5164   -5.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  1  6  1  0
  1 22  1  0
  3  2  1  0
  2 44  1  0
  4  3  2  0
  3 21  1  0
  5  4  1  0
  7  4  1  0
  5  6  2  0
 10  5  1  0
  6 23  1  0
  7  8  1  0
  7 20  2  0
  8  9  2  0
  8 19  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 16  2  0
 12 13  2  0
 12 45  1  0
 13 14  1  0
 13 46  1  0
 14 15  2  0
 14 18  1  0
 15 16  1  0
 15 17  1  0
 16 47  1  0
 17 48  1  0
 18 49  1  0
 19 50  1  0
 21 51  1  0
 22 52  1  0
 24 23  1  0
 23 27  1  0
 23 53  1  0
 24 25  1  0
 24 34  1  0
 26 25  2  0
 28 25  1  0
 27 26  1  0
 26 31  1  0
 27 39  1  0
 29 28  2  0
 28 54  1  0
 30 29  1  0
 29 32  1  0
 31 30  2  0
 30 33  1  0
 31 55  1  0
 32 56  1  0
 32 57  1  0
 32 58  1  0
 33 59  1  0
 33 60  1  0
 33 61  1  0
 34 35  2  0
 34 36  1  0
 36 38  1  0
 37 38  1  0
 37 62  1  0
 37 63  1  0
 37 64  1  0
 38 65  1  0
 38 66  1  0
 39 40  2  0
 39 41  1  0
 41 43  1  0
 42 43  1  0
 42 67  1  0
 42 68  1  0
 42 69  1  0
 43 70  1  0
 43 71  1  0
M  END
>  <MOL_ID>
molbank-2022-M1329-s009-mod

>  <DOI>
10.3390/M1329

$$$$

File : molbank-2022-M1329-s008.mol

 43 47  0  0  0  0  0  0  0  0999 V2000
   -1.0499   -1.0681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0499   -1.7492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4601   -2.0897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1297   -1.7492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1297   -1.0681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4601   -0.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7194   -2.0897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3092   -1.7492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3092   -1.0681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7194   -0.7276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8990   -0.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4888   -1.0681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0785   -0.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0785   -0.0466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4888    0.2939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8990   -0.0466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4888    0.9749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6683    0.2939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8990   -2.0897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7194   -2.7707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4601   -2.7707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6397   -0.7276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4601   -0.0466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0908    0.3537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1196    1.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8006    1.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0111    0.3537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2209    1.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1196    2.1809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8006    2.1809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1411    1.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2209    2.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1411    2.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7385    0.1432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3512    0.6949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9099   -0.6632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8655   -1.7245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6941   -0.9180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6587    0.1432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8302   -0.6632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2715    0.6949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6683    0.9918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0556    0.4401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 37 38  1  0
 36 38  1  0
 34 35  2  0
 34 36  1  0
 24 34  1  0
 42 43  1  0
 41 43  1  0
 39 40  2  0
 39 41  1  0
 27 39  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  5  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 15 17  1  0
 14 18  1  0
  8 19  1  0
  7 20  2  0
  3 21  1  0
  1 22  1  0
  6 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 23  1  0
 25 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 29 32  1  0
 30 33  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  5  34  35  36  37  38
M  SBL   1  1   5
M  SMT   1 COOEt
M  SBV   1   5   -0.6477    0.2104
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  5  39  40  41  42  43
M  SBL   2  1  10
M  SMT   2 ^COOEt
M  SBV   2  10    0.6477    0.2104
M  END
>  <MOL_ID>
molbank-2022-M1329-s008

>  <DOI>
10.3390/M1329

$$$$

File : molbank-2022-M1329-s008-mod.mol

 43 47  0  0  0  0  0  0  0  0999 V2000
    2.1233    3.1197   -0.8819 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5664    3.3634    0.4135 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0855    2.3331    1.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1702    1.0459    0.6291 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7263    0.8034   -0.6829 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2044    1.8486   -1.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7208   -0.0775    1.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7692   -1.3462    0.7704 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3131   -1.4752   -0.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8123   -0.4393   -1.2018 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3705   -2.8005   -1.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2495   -3.3058   -1.8146 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3053   -4.5453   -2.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4729   -5.2931   -2.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5953   -4.7951   -1.7045 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5485   -3.5521   -1.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7380   -5.5308   -1.6566 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5225   -6.5139   -2.9593 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2668   -2.4255    1.4334 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1207    0.0762    2.5471 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5141    2.5680    2.4415 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6113    4.1378   -1.6197 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7245    1.6028   -2.8365 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2975    1.9276   -2.9490 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1763    2.9556   -3.8959 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4336    3.2966   -4.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4144    2.5000   -3.7710 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9497    3.6205   -4.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8210    4.6155   -5.3164 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4287    4.9544   -5.8019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5531    4.2992   -5.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0450    5.3331   -5.8243 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5639    6.0406   -6.8377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7100    1.3455   -2.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4846    0.3988   -1.5412 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9664    1.8131   -2.3958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3515    1.8042   -1.9043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0013    1.1374   -1.6337 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7422    2.5500   -3.9970 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4788    1.7383   -3.4724 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2525    3.4995   -4.8040 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0870    4.6397   -5.9285 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6768    3.4355   -5.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
 37 38  1  0
 36 38  1  0
 34 35  2  0
 34 36  1  0
 24 34  1  0
 42 43  1  0
 41 43  1  0
 39 40  2  0
 39 41  1  0
 27 39  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  5  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 15 17  1  0
 14 18  1  0
  8 19  1  0
  7 20  2  0
  3 21  1  0
  1 22  1  0
  6 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 23  1  0
 25 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 29 32  1  0
 30 33  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  5  34  35  36  37  38
M  SBL   1  1   5
M  SMT   1 COOEt
M  SBV   1   5   -0.6477    0.2104
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  5  39  40  41  42  43
M  SBL   2  1  10
M  SMT   2 ^COOEt
M  SBV   2  10    0.6477    0.2104
M  END
>  <MOL_ID>
molbank-2022-M1329-s008-mod

>  <DOI>
10.3390/M1329

$$$$

File : molbank-2022-M1329-s007.mol

 65 69  0  0  0  0  0  0  0  0999 V2000
   -3.4484    2.1180   -0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9303    3.4126    0.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5488    3.6147    0.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6743    2.5197    0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2052    1.2236    0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5856    1.0223   -0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8150    2.7308    0.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5778    1.4450    0.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9502    0.2645    0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4146    0.0955   -0.0075 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7082   -0.8367    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3078   -1.9510   -0.7360 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0986   -3.0999   -0.7484 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2898   -3.1346   -0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6903   -2.0203    0.7136 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8994   -0.8714    0.7261 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8475   -2.0540    1.4177 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0580   -4.2507   -0.0357 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9323    1.4765    0.0627 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3373    3.8197    0.0884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0517    4.8749    0.0783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7894    1.9250   -0.0279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1399   -0.3678   -0.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6701   -1.0423   -1.2686 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2757   -2.3049   -0.7740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2936   -2.3322    0.6161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7012   -1.0897    1.1495 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8700   -3.3999   -1.5101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4886   -4.5515   -0.8156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5067   -4.5791    0.5898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9064   -3.4554    1.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6292   -0.6045   -2.4558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2067   -1.3059   -3.3439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0540    0.6350   -2.7267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4004    2.3107   -4.3948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9147    0.8984   -4.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6911   -0.6988    2.3536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2912   -1.4347    3.2242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1232    0.5293    2.6619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5133    2.1386    4.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0193    0.7388    4.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6115    4.2763    0.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3684   -1.9236   -1.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7828   -3.9787   -1.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    0.0074    1.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9547   -1.1954    1.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8373   -4.0850    0.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2543    0.5595    0.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8014    5.4935    0.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9547    0.9674   -0.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2525   -0.3428   -0.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8474   -3.3672   -2.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1715   -5.4445   -1.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2035   -5.4935    1.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9122   -3.4658    2.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2899    2.5198   -5.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4717    2.4025   -4.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7951    3.0416   -3.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8435    0.8066   -4.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5200    0.1676   -4.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4308    2.3048    5.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8930    2.8911    3.8486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5766    2.2427    4.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6397   -0.0137    4.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9560    0.6346    4.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  1  6  1  0
  1 22  1  0
  3  2  1  0
  2 42  1  0
  4  3  2  0
  3 21  1  0
  5  4  1  0
  7  4  1  0
  5  6  2  0
 10  5  1  0
  6 23  1  0
  7  8  1  0
  7 20  2  0
  8  9  2  0
  8 19  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 16  2  0
 12 13  2  0
 12 43  1  0
 13 14  1  0
 13 44  1  0
 14 15  2  0
 14 18  1  0
 15 16  1  0
 15 17  1  0
 16 45  1  0
 17 46  1  0
 18 47  1  0
 19 48  1  0
 21 49  1  0
 22 50  1  0
 24 23  1  0
 23 27  1  0
 23 51  1  0
 24 25  1  0
 24 32  1  0
 26 25  2  0
 28 25  1  0
 27 26  1  0
 26 31  1  0
 27 37  1  0
 29 28  2  0
 28 52  1  0
 30 29  1  0
 29 53  1  0
 31 30  2  0
 30 54  1  0
 31 55  1  0
 32 33  2  0
 32 34  1  0
 34 36  1  0
 35 36  1  0
 35 56  1  0
 35 57  1  0
 35 58  1  0
 36 59  1  0
 36 60  1  0
 37 38  2  0
 37 39  1  0
 39 41  1  0
 40 41  1  0
 40 61  1  0
 40 62  1  0
 40 63  1  0
 41 64  1  0
 41 65  1  0
M  END
>  <MOL_ID>
molbank-2022-M1329-s007

>  <DOI>
10.3390/M1329

$$$$

File : molbank-2022-M1329-s007-mod.mol

 65 69  0  0  0  0  0  0  0  0999 V2000
    2.8986    6.3317    1.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7162    7.0635    1.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2801    7.6595   -0.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0382    7.5207   -1.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2336    6.7805   -1.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6540    6.1900   -0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6096    8.1378   -2.5467 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4391    7.9441   -3.6816 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5795    7.2083   -3.5606 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9550    6.6465   -2.3987 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4299    7.0161   -4.7497 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8921    5.7394   -5.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6866    5.5619   -6.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0296    6.6484   -6.9864 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5720    7.9242   -6.6618 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7755    8.1101   -5.5482 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9098    8.9863   -7.4411 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8131    6.4677   -8.0817 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0985    8.4892   -4.8812 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5809    8.7913   -2.6172 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1259    8.3733   -0.1256 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3171    5.7499    2.2224 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9327    5.3932   -0.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8707    5.9772    0.9121 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1292    5.0012    1.8861 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4149    3.8437    1.5939 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6684    4.0290    0.4187 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9421    5.0434    3.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0403    3.9410    3.8390 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3306    2.7903    3.5484 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5208    2.7388    2.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3883    7.2210    0.8710 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1569    7.9443   -0.0776 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1620    7.6620    1.8810 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5343    9.3330    3.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6853    9.0119    1.7696 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8598    3.1236   -0.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3440    3.3728   -1.2384 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6234    1.9428    0.4358 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878   -0.2566    0.5781 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8109    0.9831   -0.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1369    7.1662    1.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6231    4.8916   -4.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0429    4.5749   -6.4493 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4205    9.0983   -5.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2869    9.1606   -8.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3193    6.2829   -8.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2731    8.9926   -4.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6588    7.8482   -0.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9740    4.8561    2.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3827    5.3669   -1.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4984    5.9401    3.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6729    3.9776    4.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4101    1.9300    4.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9683    1.8383    2.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3619    8.6267    3.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9271   10.3463    2.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9187    9.2548    3.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3009    9.0901    0.8735 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8576    9.7182    1.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5511   -0.6585    0.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0038    0.0158    1.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0495   -1.0105    0.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8488    1.4332   -0.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3220    0.6959   -1.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  1  6  1  0
  1 22  1  0
  3  2  1  0
  2 42  1  0
  4  3  2  0
  3 21  1  0
  5  4  1  0
  7  4  1  0
  5  6  2  0
 10  5  1  0
  6 23  1  0
  7  8  1  0
  7 20  2  0
  8  9  2  0
  8 19  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 16  2  0
 12 13  2  0
 12 43  1  0
 13 14  1  0
 13 44  1  0
 14 15  2  0
 14 18  1  0
 15 16  1  0
 15 17  1  0
 16 45  1  0
 17 46  1  0
 18 47  1  0
 19 48  1  0
 21 49  1  0
 22 50  1  0
 24 23  1  0
 23 27  1  0
 23 51  1  0
 24 25  1  0
 24 32  1  0
 26 25  2  0
 28 25  1  0
 27 26  1  0
 26 31  1  0
 27 37  1  0
 29 28  2  0
 28 52  1  0
 30 29  1  0
 29 53  1  0
 31 30  2  0
 30 54  1  0
 31 55  1  0
 32 33  2  0
 32 34  1  0
 34 36  1  0
 35 36  1  0
 35 56  1  0
 35 57  1  0
 35 58  1  0
 36 59  1  0
 36 60  1  0
 37 38  2  0
 37 39  1  0
 39 41  1  0
 40 41  1  0
 40 61  1  0
 40 62  1  0
 40 63  1  0
 41 64  1  0
 41 65  1  0
M  END
>  <MOL_ID>
molbank-2022-M1329-s007-mod

>  <DOI>
10.3390/M1329

$$$$

File : molbank-2022-M1329-s006.mol

 41 45  0  0  0  0  0  0  0  0999 V2000
   -1.0499   -0.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0499   -1.4543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4601   -1.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1297   -1.4543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1297   -0.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4601   -0.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7194   -1.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3092   -1.4543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3092   -0.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7194   -0.4327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8990   -0.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4888   -0.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0785   -0.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0785    0.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4888    0.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8990    0.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4888    1.2698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6683    0.5888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8990   -1.7948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7194   -2.4758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4601   -2.4758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6397   -0.4327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4601    0.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0908    0.6486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1196    1.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8006    1.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0111    0.6486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2209    1.8860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1196    2.4758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8006    2.4758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1411    1.8860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7385    0.4381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3512    0.9898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9099   -0.3684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8655   -1.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6941   -0.6231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6587    0.4381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8302   -0.3684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2715    0.9898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6683    1.2867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0556    0.7350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 35 36  1  0
 34 36  1  0
 32 33  2  0
 32 34  1  0
 24 32  1  0
 40 41  1  0
 39 41  1  0
 37 38  2  0
 37 39  1  0
 27 37  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  5  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 15 17  1  0
 14 18  1  0
  8 19  1  0
  7 20  2  0
  3 21  1  0
  1 22  1  0
  6 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 23  1  0
 25 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  5  32  33  34  35  36
M  SBL   1  1   5
M  SMT   1 COOEt
M  SBV   1   5   -0.6477    0.2104
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  5  37  38  39  40  41
M  SBL   2  1  10
M  SMT   2 ^COOEt
M  SBV   2  10    0.6477    0.2104
M  END
>  <MOL_ID>
molbank-2022-M1329-s006

>  <DOI>
10.3390/M1329

$$$$

File : molbank-2022-M1329-s006-mod.mol

 41 45  0  0  0  0  0  0  0  0999 V2000
    2.8976    6.3311    1.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7139    7.0608    1.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2785    7.6571   -0.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0386    7.5208   -1.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2353    6.7827   -1.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6547    6.1915   -0.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6111    8.1388   -2.5490 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4428    7.9481   -3.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5843    7.2141   -3.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9587    6.6512   -2.3990 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4374    7.0254   -4.7485 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9026    5.7506   -5.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7006    5.5764   -6.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0435    6.6646   -6.9816 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5831    7.9395   -6.6556 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7832    8.1218   -5.5443 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9217    9.0037   -7.4316 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8299    6.4873   -8.0755 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1034    8.4941   -4.8822 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5813    8.7905   -2.6203 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1231    8.3689   -0.1300 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3157    5.7493    2.2204 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9349    5.3969   -0.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8712    5.9829    0.9125 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1306    5.0076    1.8869 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4186    3.8488    1.5946 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6726    4.0324    0.4188 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9427    5.0516    3.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0423    3.9496    3.8408 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3348    2.7976    3.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5259    2.7443    2.4319 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3866    7.2275    0.8713 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1546    7.9501   -0.0777 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1587    7.6703    1.8818 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5272    9.3440    3.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6797    9.0210    1.7703 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    3.1254   -0.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3505    3.3734   -1.2391 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6314    1.9443    0.4357 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5996   -0.2569    0.5780 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8203    0.9834   -0.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
 35 36  1  0
 34 36  1  0
 32 33  2  0
 32 34  1  0
 24 32  1  0
 40 41  1  0
 39 41  1  0
 37 38  2  0
 37 39  1  0
 27 37  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  5  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 15 17  1  0
 14 18  1  0
  8 19  1  0
  7 20  2  0
  3 21  1  0
  1 22  1  0
  6 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 23  1  0
 25 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  5  32  33  34  35  36
M  SBL   1  1   5
M  SMT   1 COOEt
M  SBV   1   5   -0.6477    0.2104
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  5  37  38  39  40  41
M  SBL   2  1  10
M  SMT   2 ^COOEt
M  SBV   2  10    0.6477    0.2104
M  END
>  <MOL_ID>
molbank-2022-M1329-s006-mod

>  <DOI>
10.3390/M1329

$$$$

File : molbank-2022-M1329-s005.mol

 52 56  0  0  0  0  0  0  0  0999 V2000
   -3.4484    2.3103   -1.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9303    3.6049   -1.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5488    3.8070   -1.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6743    2.7120   -1.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2052    1.4159   -1.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5856    1.2146   -1.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8150    2.9231   -1.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5778    1.6373   -1.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9502    0.4568   -1.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4146    0.2878   -1.1805 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7082   -0.6444   -1.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3078   -1.7587   -1.9090 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0986   -2.9077   -1.9214 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2898   -2.9423   -1.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6903   -1.8280   -0.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8994   -0.6791   -0.4469 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8475   -1.8617    0.2446 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0580   -4.0584   -1.2087 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9323    1.6688   -1.1104 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3373    4.0120   -1.0847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0517    5.0672   -1.0947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7894    2.1173   -1.2010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1399   -0.1755   -1.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6959   -0.9051   -0.0345 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3362   -2.2178   -0.4109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1506   -2.4543   -1.7763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5517   -1.0212   -2.7188 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0453   -3.2205    0.5052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6159   -4.4676    0.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4581   -4.6993   -1.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7225   -3.6839   -2.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6434   -0.4355    1.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2597   -1.1294    2.0513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0129    0.8294    1.3718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8713    1.1257    2.7348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6115    4.4686   -1.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3684   -1.7313   -2.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7828   -3.7864   -2.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    0.1997    0.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9547   -1.0031    0.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8373   -3.8927   -0.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2543    0.7517   -1.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8014    5.6858   -1.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9547    1.1597   -1.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2521   -0.1361   -1.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1515   -3.0358    1.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4004   -5.2729    0.7577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1244   -5.6858   -1.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5940   -3.8552   -3.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1803    2.1788    2.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5141    0.4405    3.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8077    0.9931    3.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  1  6  1  0
  1 22  1  0
  3  2  1  0
  2 36  1  0
  4  3  2  0
  3 21  1  0
  5  4  1  0
  7  4  1  0
  5  6  2  0
 10  5  1  0
  6 23  1  0
  7  8  1  0
  7 20  2  0
  8  9  2  0
  8 19  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 16  2  0
 12 13  2  0
 12 37  1  0
 13 14  1  0
 13 38  1  0
 14 15  2  0
 14 18  1  0
 15 16  1  0
 15 17  1  0
 16 39  1  0
 17 40  1  0
 18 41  1  0
 19 42  1  0
 21 43  1  0
 22 44  1  0
 24 23  1  0
 23 27  1  0
 23 45  1  0
 24 25  1  0
 24 32  1  0
 26 25  2  0
 28 25  1  0
 27 26  1  0
 26 31  1  0
 29 28  2  0
 28 46  1  0
 30 29  1  0
 29 47  1  0
 31 30  2  0
 30 48  1  0
 31 49  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35 50  1  0
 35 51  1  0
 35 52  1  0
M  END
>  <MOL_ID>
molbank-2022-M1329-s005

>  <DOI>
10.3390/M1329

$$$$

File : molbank-2022-M1329-s005-mod.mol

 52 56  0  0  0  0  0  0  0  0999 V2000
    3.6775    7.5133    0.4602 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5220    8.2743    0.5994 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2906    7.7323    0.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    6.4121   -0.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3867    5.6447   -0.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6121    6.2063    0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0736    5.7964   -0.5307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0535    4.4540   -0.9900 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1361    3.7972   -1.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3063    4.3717   -0.7618 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1393    2.4024   -1.5677 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0475    2.0014   -2.5516 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0492    0.6971   -2.9971 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1506   -0.2206   -2.4712 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2425    0.1721   -1.4896 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2345    1.4780   -1.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6362   -0.7301   -0.9763 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1565   -1.5052   -2.9140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2132    3.8277   -1.3292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1202    6.4165   -0.4294 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1618    8.4735    0.4162 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8814    8.0555    0.7758 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8739    5.3951   -0.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6282    5.3854    1.1120 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9069    5.9413    1.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3399    6.4490   -0.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0252    6.1959   -1.3156 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7982    6.0346    2.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0417    6.6033    2.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4499    7.1006    0.7784 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5908    7.0210   -0.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1152    4.8677    2.2457 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8028    4.7930    3.2449 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8409    4.4334    2.2712 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3554    3.8879    3.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5866    9.2914    0.9568 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7508    2.7123   -2.9594 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7516    0.3883   -3.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4690    1.7836   -0.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3053   -1.2043   -0.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7430   -2.0904   -2.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0021    4.3769   -1.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2538    8.4019    1.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1051    7.9971    1.7147 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6420    4.3785   -0.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5020    5.6532    3.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7075    6.6617    2.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4278    7.5454    0.6677 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8968    7.4054   -1.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3174    3.5761    3.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9634    3.0284    3.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4207    4.6498    4.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  1  6  1  0
  1 22  1  0
  3  2  1  0
  2 36  1  0
  4  3  2  0
  3 21  1  0
  5  4  1  0
  7  4  1  0
  5  6  2  0
 10  5  1  0
  6 23  1  0
  7  8  1  0
  7 20  2  0
  8  9  2  0
  8 19  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 16  2  0
 12 13  2  0
 12 37  1  0
 13 14  1  0
 13 38  1  0
 14 15  2  0
 14 18  1  0
 15 16  1  0
 15 17  1  0
 16 39  1  0
 17 40  1  0
 18 41  1  0
 19 42  1  0
 21 43  1  0
 22 44  1  0
 24 23  1  0
 23 27  1  0
 23 45  1  0
 24 25  1  0
 24 32  1  0
 26 25  2  0
 28 25  1  0
 27 26  1  0
 26 31  1  0
 29 28  2  0
 28 46  1  0
 30 29  1  0
 29 47  1  0
 31 30  2  0
 30 48  1  0
 31 49  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35 50  1  0
 35 51  1  0
 35 52  1  0
M  END
>  <MOL_ID>
molbank-2022-M1329-s005-mod

>  <DOI>
10.3390/M1329

$$$$

File : molbank-2022-M1329-s004.mol

 35 39  0  0  0  0  0  0  0  0999 V2000
   -2.1887   -0.8199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1887   -1.5420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5634   -1.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9380   -1.5420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9380   -0.8199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5634   -0.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3127   -1.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3127   -1.5420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3127   -0.8199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3127   -0.4589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9380   -0.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5634   -0.8199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1887   -0.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1887    0.2632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5634    0.6243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9380    0.2632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5634    1.3464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8141    0.6243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9380   -1.9030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3127   -2.6251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5634   -2.6251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8141   -0.4589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5634    0.2632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9792    0.6877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2023    1.3744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9244    1.3744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1476    0.6877    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8413    1.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2023    2.6251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9244    2.6251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2855    1.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2924    0.4645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3203    1.0162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1210   -0.3419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6631   -0.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 34 35  1  0
 32 33  2  0
 32 34  1  0
 24 32  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  5  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 15 17  1  0
 14 18  1  0
  8 19  1  0
  7 20  2  0
  3 21  1  0
  1 22  1  0
  6 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 23  1  0
 25 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  32  33  34  35
M  SBL   1  1   4
M  SMT   1 COOMe
M  SBV   1   4   -0.6868    0.2231
M  END
>  <MOL_ID>
molbank-2022-M1329-s004

>  <DOI>
10.3390/M1329

$$$$

File : molbank-2022-M1329-s004-mod.mol

 35 39  0  0  0  0  0  0  0  0999 V2000
    3.6695    7.6266    0.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4901    8.3630    0.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2677    7.7183    0.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2271    6.3194    0.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4212    5.5773    0.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371    6.2420    0.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0525    5.5939    0.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0019    4.1773   -0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130    3.5531   -0.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3734    4.2297    0.0173 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2518    2.0804   -0.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0838    1.3634    0.7710 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1190   -0.0135    0.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3297   -0.6903   -0.2098 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4973    0.0185   -1.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4566    1.3981   -1.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2745   -0.6483   -1.9742 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3679   -2.0474   -0.2664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1463    3.4480   -0.0553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1190    6.1875    0.0653 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1156    8.4354    0.1768 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8643    8.2698    0.2126 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9245    5.4590    0.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8131    5.9562   -0.9610 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0406    6.4700   -0.5427 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3008    6.4605    0.8260 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8836    5.7491    1.6196 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0393    6.9966   -1.3796 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2186    7.4795   -0.8618 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4548    7.4597    0.5006 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4877    6.9463    1.3449 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4647    5.9194   -2.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1869    6.4242   -3.0993 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3163    5.3232   -2.6354 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0050    5.3212   -4.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
 34 35  1  0
 32 33  2  0
 32 34  1  0
 24 32  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  5  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 15 17  1  0
 14 18  1  0
  8 19  1  0
  7 20  2  0
  3 21  1  0
  1 22  1  0
  6 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 23  1  0
 25 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  32  33  34  35
M  SBL   1  1   4
M  SMT   1 COOMe
M  SBV   1   4   -0.6868    0.2231
M  END
>  <MOL_ID>
molbank-2022-M1329-s004-mod

>  <DOI>
10.3390/M1329

$$$$

File : molbank-2022-M1329-s003.mol

 55 59  0  0  0  0  0  0  0  0999 V2000
   -3.4484    2.3103   -1.5493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9303    3.6049   -1.5172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5488    3.8070   -1.4954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6743    2.7120   -1.5057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2052    1.4159   -1.5380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5856    1.2146   -1.5597 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8150    2.9231   -1.4823 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5778    1.6373   -1.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9502    0.4568   -1.5291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4146    0.2878   -1.5499 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7082   -0.6444   -1.5411 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3078   -1.7587   -2.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0986   -2.9077   -2.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2898   -2.9423   -1.5660 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6903   -1.8280   -0.8288 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8994   -0.6791   -0.8163 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8475   -1.8617   -0.1248 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0580   -4.0584   -1.5781 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9323    1.6688   -1.4798 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3373    4.0120   -1.4541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0517    5.0672   -1.4642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7894    2.1173   -1.5704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1399   -0.1755   -1.5941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6959   -0.9051   -0.4039 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3362   -2.2178   -0.7804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1506   -2.4543   -2.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5517   -1.0212   -3.0883 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0453   -3.2205    0.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6159   -4.4676   -0.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4581   -4.6993   -1.7020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7225   -3.6839   -2.6221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6434   -0.4355    0.7706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2597   -1.1294    1.6819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0129    0.8294    1.0024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2941    2.5667    2.6190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8713    1.1257    2.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6115    4.4686   -1.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3684   -1.7313   -2.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7828   -3.7864   -2.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    0.1997   -0.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9547   -1.0031    0.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8373   -3.8927   -1.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2543    0.7517   -1.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8014    5.6858   -1.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9547    1.1597   -1.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2521   -0.1361   -1.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1515   -3.0358    1.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4004   -5.2729    0.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1244   -5.6858   -2.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5940   -3.8552   -3.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1817    2.8019    3.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6513    3.2519    2.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3577    2.6993    2.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5141    0.4405    2.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8077    0.9931    2.6652 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  1  6  1  0
  1 22  1  0
  3  2  1  0
  2 37  1  0
  4  3  2  0
  3 21  1  0
  5  4  1  0
  7  4  1  0
  5  6  2  0
 10  5  1  0
  6 23  1  0
  7  8  1  0
  7 20  2  0
  8  9  2  0
  8 19  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 16  2  0
 12 13  2  0
 12 38  1  0
 13 14  1  0
 13 39  1  0
 14 15  2  0
 14 18  1  0
 15 16  1  0
 15 17  1  0
 16 40  1  0
 17 41  1  0
 18 42  1  0
 19 43  1  0
 21 44  1  0
 22 45  1  0
 24 23  1  0
 23 27  1  0
 23 46  1  0
 24 25  1  0
 24 32  1  0
 26 25  2  0
 28 25  1  0
 27 26  1  0
 26 31  1  0
 29 28  2  0
 28 47  1  0
 30 29  1  0
 29 48  1  0
 31 30  2  0
 30 49  1  0
 31 50  1  0
 32 33  2  0
 32 34  1  0
 34 36  1  0
 35 36  1  0
 35 51  1  0
 35 52  1  0
 35 53  1  0
 36 54  1  0
 36 55  1  0
M  END
>  <MOL_ID>
molbank-2022-M1329-s003

>  <DOI>
10.3390/M1329

$$$$

File : molbank-2022-M1329-s003-mod.mol

 55 59  0  0  0  0  0  0  0  0999 V2000
    3.6843    7.5059    0.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5358    8.2781    0.5937 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2992    7.7450    0.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2129    6.4224   -0.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3758    5.6437   -0.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6066    6.1965    0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0833    5.8159   -0.5161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0758    4.4702   -0.9663 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1078    3.8022   -1.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2835    4.3685   -0.7407 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0979    2.4043   -1.5317 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0033    1.9877   -2.5116 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9927    0.6805   -2.9484 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0846   -0.2248   -2.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1792    0.1834   -1.4395 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1835    1.4923   -0.9970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7089   -0.7067   -0.9212 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0785   -1.5124   -2.8514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2415    3.8520   -1.2996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1242    6.4459   -0.4176 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1772    8.4971    0.4124 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8934    8.0395    0.7684 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8610    5.3732   -0.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6119    5.3571    1.1246 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8959    5.9007    1.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3370    6.4034   -0.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0229    6.1620   -1.3025 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7853    5.9863    2.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0344    6.5433    2.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4505    7.0359    0.7998 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5937    6.9632   -0.2828 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0911    4.8452    2.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750    4.7654    3.2587 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8128    4.4223    2.2797 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8586    3.4576    3.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3188    3.8825    3.5338 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6100    9.2970    0.9441 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7140    2.6890   -2.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6930    0.3597   -3.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5179    1.8100   -0.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3835   -1.1788   -0.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6586   -2.0999   -2.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0253    4.4090   -1.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2378    8.4351    1.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1178    7.9858    1.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6201    4.3586   -0.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830    5.6084    3.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6983    6.5967    2.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4325    7.4722    0.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9056    7.3444   -1.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2590    4.3222    3.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7887    2.6955    2.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4878    3.0524    4.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9184    3.0179    3.8185 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3887    4.6445    4.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  1  6  1  0
  1 22  1  0
  3  2  1  0
  2 37  1  0
  4  3  2  0
  3 21  1  0
  5  4  1  0
  7  4  1  0
  5  6  2  0
 10  5  1  0
  6 23  1  0
  7  8  1  0
  7 20  2  0
  8  9  2  0
  8 19  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 16  2  0
 12 13  2  0
 12 38  1  0
 13 14  1  0
 13 39  1  0
 14 15  2  0
 14 18  1  0
 15 16  1  0
 15 17  1  0
 16 40  1  0
 17 41  1  0
 18 42  1  0
 19 43  1  0
 21 44  1  0
 22 45  1  0
 24 23  1  0
 23 27  1  0
 23 46  1  0
 24 25  1  0
 24 32  1  0
 26 25  2  0
 28 25  1  0
 27 26  1  0
 26 31  1  0
 29 28  2  0
 28 47  1  0
 30 29  1  0
 29 48  1  0
 31 30  2  0
 30 49  1  0
 31 50  1  0
 32 33  2  0
 32 34  1  0
 34 36  1  0
 35 36  1  0
 35 51  1  0
 35 52  1  0
 35 53  1  0
 36 54  1  0
 36 55  1  0
M  END
>  <MOL_ID>
molbank-2022-M1329-s003-mod

>  <DOI>
10.3390/M1329

$$$$

File : molbank-2022-M1329-s002.mol

 36 40  0  0  0  0  0  0  0  0999 V2000
   -2.1887   -0.8199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1887   -1.5420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5634   -1.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9380   -1.5420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9380   -0.8199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5634   -0.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3127   -1.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3127   -1.5420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3127   -0.8199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3127   -0.4589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9380   -0.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5634   -0.8199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1887   -0.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1887    0.2632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5634    0.6243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9380    0.2632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5634    1.3464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8141    0.6243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9380   -1.9030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3127   -2.6251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5634   -2.6251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8141   -0.4589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5634    0.2632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9792    0.6877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2023    1.3744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9244    1.3744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1476    0.6877    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8413    1.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2023    2.6251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9244    2.6251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2855    1.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2924    0.4645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3203    1.0162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1210   -0.3419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8345   -1.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6631   -0.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 35 36  1  0
 34 36  1  0
 32 33  2  0
 32 34  1  0
 24 32  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  5  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 15 17  1  0
 14 18  1  0
  8 19  1  0
  7 20  2  0
  3 21  1  0
  1 22  1  0
  6 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 23  1  0
 25 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  5  32  33  34  35  36
M  SBL   1  1   5
M  SMT   1 COOEt
M  SBV   1   5   -0.6868    0.2231
M  END
>  <MOL_ID>
molbank-2022-M1329-s002

>  <DOI>
10.3390/M1329

$$$$

File : molbank-2022-M1329-s002-mod.mol

 36 40  0  0  0  0  0  0  0  0999 V2000
    3.6700    7.6261    0.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4911    8.3631    0.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2682    7.7192    0.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2267    6.3206    0.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4204    5.5778    0.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6367    6.2418    0.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0533    5.5958    0.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    4.1794   -0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2108    3.5546   -0.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3717    4.2304    0.0080 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2487    2.0822   -0.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0824    1.3618    0.7527 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1167   -0.0149    0.6858 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3248   -0.6882   -0.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4906    0.0240   -1.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4508    1.4035   -1.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2839   -0.6393   -1.9935 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3621   -2.0451   -0.2946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1486    3.4509   -0.0585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1195    6.1900    0.0714 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1166    8.4368    0.1875 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8653    8.2685    0.2110 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9236    5.4581    0.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8102    5.9590   -0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0389    6.4705   -0.5547 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3021    6.4554    0.8134 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8862    5.7417    1.6073 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0358    7.0006   -1.3916 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2163    7.4811   -0.8744 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4554    7.4558    0.4874 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4901    6.9392    1.3317 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4590    5.9275   -2.2732 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1796    6.4353   -3.1096 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3096    5.3332   -2.6460 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6619    4.6220   -4.2922 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9951    5.3370   -4.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
 35 36  1  0
 34 36  1  0
 32 33  2  0
 32 34  1  0
 24 32  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  5  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 15 17  1  0
 14 18  1  0
  8 19  1  0
  7 20  2  0
  3 21  1  0
  1 22  1  0
  6 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 23  1  0
 25 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  5  32  33  34  35  36
M  SBL   1  1   5
M  SMT   1 COOEt
M  SBV   1   5   -0.6868    0.2231
M  END
>  <MOL_ID>
molbank-2022-M1329-s002-mod

>  <DOI>
10.3390/M1329

$$$$

File : molbank-2022-M1328-s002.mol

 34 37  0  0  0  0  0  0  0  0999 V2000
    6.9779   -4.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0393   -7.9561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9779   -4.7455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6980   -5.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1362   -4.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5519   -5.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5519   -5.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1100   -6.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6980   -5.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4581   -6.6755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1083   -6.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2932   -5.8590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8285   -5.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1788   -5.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9915   -6.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0232   -6.9449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3400   -6.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8757   -5.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2720   -6.1521    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.3632   -6.8251    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    8.8791   -7.2960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2347   -7.1069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7506   -7.5778    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6468   -8.6724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0662   -7.8546    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.3437   -8.9978    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5307   -8.3449    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1823   -8.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3693   -7.5292    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.0208   -7.3666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2413   -6.7244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9121   -6.7244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1062   -7.3887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5554   -7.7771    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
 21  2  2  0  0  0  0
  3  1  1  0  0  0  0
  6  3  1  0  0  0  0
  9  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
 19  9  1  0  0  0  0
 15 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 17 15  1  0  0  0  0
 16 20  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 33 23  1  0  0  0  0
 28 24  2  0  0  0  0
 27 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 34 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
G    1  3
Me
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  1   1
M  SBL   1  1   2
M  SMT   1 Me
M  SBV   1   2    0.0000   -0.6796
M  END
>  <MOL_ID>
molbank-2022-M1328-s002

>  <DOI>
10.3390/M1328

$$$$

File : molbank-2022-M1328-s002-mod.mol

 34 37  0  0  0  0  0  0  0  0999 V2000
   -5.1911   -0.9660   -5.7891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3443    0.2500    0.0258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9115   -1.0642   -4.5589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1114   -1.8739   -1.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8364   -1.5228   -2.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2004   -1.4091   -3.4534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8374   -1.6485   -3.5507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1158   -1.9939   -2.4244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7530   -2.1120   -1.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0836   -5.1915   -0.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8397   -6.3450   -0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2203   -7.5823   -0.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1605   -7.6721   -0.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9292   -6.5269   -0.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3108   -5.2745   -0.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6603   -2.8447   -0.0064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1261   -4.0455   -0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6374   -4.0013    0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9646   -2.4949    0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6400   -1.8540    0.0078 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4117   -0.5257    0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0225    1.8097    0.0120 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3616    1.9891   -0.0463 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6871    5.1045    1.3491 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0285    2.8108    0.0810 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.6505    3.9662   -0.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3517    3.2020   -0.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1790    3.8663   -0.0260 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9787    3.1600   -0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8514    1.8674   -0.0239 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6838    1.3914   -0.0104 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6887    2.2294   -0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3595    3.8618    0.0003 S   0  0  0  0  0  0  0  0  0  0  0  0
 21  2  2  0  0  0  0
  3  1  1  0  0  0  0
  6  3  1  0  0  0  0
  9  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
 19  9  1  0  0  0  0
 15 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 17 15  1  0  0  0  0
 16 20  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 33 23  1  0  0  0  0
 28 24  2  0  0  0  0
 27 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 34 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
G    1  3
Me
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  1   1
M  SBL   1  1   2
M  SMT   1 Me
M  SBV   1   2    0.0000   -0.6796
M  END
>  <MOL_ID>
molbank-2022-M1328-s002-mod

>  <DOI>
10.3390/M1328

$$$$

File : molbank-2022-M1327-s003.mol

108116  0  0  0  0  0  0  0  0999 V2000
    8.3632    2.2323    6.6034 Ag     0
    3.1102    1.8392    7.4728 Ag     0
    9.9960    4.0428    7.1694 S      0
    5.9521    3.1173    6.4730 S      0
    3.9119    1.3917    5.1247 S      0
    9.5879    7.3602   10.7897 N      0
    9.7748    5.7236    9.1742 N      0
    5.6197    2.8573    1.5131 N      0
    8.9142    5.6184    3.7985 C      0
   11.4659    8.9095   12.0950 C      0
   12.0321    8.1090   12.0924 H      0
   11.9187    9.6287   12.5810 H      0
   11.2989    9.1931   11.1713 H      0
    9.4428    6.1612   10.4693 C      0
    9.1054    5.5409   11.1040 H      0
   10.1689    8.5970   12.7595 C      0
   10.5109    8.3709    6.6867 C      0
   10.0396    8.9826    6.1336 H      0
   11.9090    6.6062    8.3425 C      0
    5.2216    2.4459    5.0768 C      0
    5.7558    2.8660    3.8451 N      0
    9.3936    4.4922    8.7199 C      0
    9.7884    7.4979    7.5003 C      0
    8.2730    7.4578    7.4575 C      0
    7.9392    8.2316    6.9580 H      0
    7.9189    7.4799    8.3706 H      0
    7.9812    6.6328    7.0143 H      0
    7.6111    6.0214    3.9397 C      0
    7.4351    6.9510    4.0237 H      0
    9.2439    7.7666   12.1172 C      0
   10.5122    6.6355    8.3060 C      0
    4.5302    1.0666   -1.5353 C      0
    4.8319    0.3627   -2.0962 H      0
   11.8898    8.3670    6.6613 C      0
    9.8566    9.0952   14.0252 C      0
   10.4747    9.6708   14.4607 H      0
    5.1466    2.4846    2.6264 C      0
    4.3683    1.9387    2.6442 H      0
    5.3303    1.4653   -0.4599 C      0
    6.9831    6.5675   12.0934 C      0
    6.9692    6.7340   11.1277 H      0
    6.1062    6.7824   12.4746 H      0
    7.1889    5.6237   12.2591 H      0
    9.1680    4.2449    3.6320 C      0
   10.0660    3.9444    3.5501 H      0
   12.5617    7.4896    7.4908 C      0
   13.5119    7.4919    7.4801 H      0
    8.0291    7.4266   12.7326 C      0
    6.8417    3.7935    3.7922 C      0
    4.8644    2.4606    0.3822 C      0
   12.6504    5.6664    9.2195 C      0
   12.5496    5.9430   10.1538 H      0
   13.5995    5.6728    8.9766 H      0
   12.2906    4.7613    9.1062 H      0
    8.4070    1.8799    3.2704 C      0
    8.3983    1.7494    2.2993 H      0
    7.7158    1.3203    3.6817 H      0
    9.2853    1.6281    3.6258 H      0
    7.7783    7.9584   14.0109 C      0
    6.9576    7.7462   14.4400 H      0
    3.3151    1.6655   -1.8081 C      0
   12.6347    9.2910    5.7319 C      0
   11.9951    9.7618    5.1579 H      0
   13.2492    8.7678    5.1759 H      0
   13.1437    9.9424    6.2576 H      0
    6.6604    0.8245   -0.2236 C      0
    6.6342    0.3171    0.6143 H      0
    7.3502    1.5180   -0.1641 H      0
    6.8682    0.2195   -0.9658 H      0
    8.6715    8.7729   14.6659 C      0
    2.4682    1.2332   -2.9754 C      0
    2.3150    1.9981   -3.5689 H      0
    1.6077    0.8969   -2.6480 H      0
    2.9293    0.5237   -3.4695 H      0
    3.6658    3.1279    0.0745 C      0
    5.1556    5.6491    4.1443 C      0
    4.9206    5.6255    5.0951 H      0
    4.5373    5.0780    3.6410 H      0
    5.0917    6.5693    3.8140 H      0
    2.9215    2.6984   -1.0071 C      0
    2.1023    3.1385   -1.2008 H      0
    6.5447    5.1526    3.9635 C      0
   10.0275    6.5906    3.7811 C      0
    9.6659    7.5008    3.8094 H      0
   10.5527    6.4721    2.9631 H      0
   10.6012    6.4429    4.5624 H      0
    8.3572    9.3208   16.0553 C      0
    9.1821    9.6472   16.4721 H      0
    7.9711    8.6097   16.6075 H      0
    7.7167   10.0588   15.9777 H      0
    8.1362    3.3172    3.5828 C      0
    8.2992    3.5754    9.6489 S      0
    2.7387    3.7921    1.0246 C      0
    2.5090    3.1672    1.7464 H      0
    1.9209    4.0559    0.5525 H      0
    3.1687    4.5844    1.4039 H      0
    0.1982    2.2323    6.6034 Ag     0
    0.5500    1.1616    9.2568 Ag     0
    8.7150    1.1616    9.2568 Ag     0
   11.2752    1.8392    7.4728 Ag     0
    5.8029    1.5548    8.3873 Ag     0
    1.8310    4.0428    7.1694 S      0
    2.9610    0.2766    9.3872 S      0
    8.7790   -0.1815    6.2113 S      0
    3.2946    4.4238    0.8327 C      0
    3.1078    4.2107    1.7706 H      0
    2.4985    4.8235    0.4236 H      0
    4.0406    5.0562    0.7827 H      0
  1  3  1
  1  4  1
  1 99  1
  1100  1
  1101  1
  1104  1
  2  5  1
  2 97  1
  2 98  1
  2101  1
  2102  1
  2103  1
  3 22  1
  3100  1
  4 20  1
  4101  1
  5 20  1
  6 14  1
  6 30  1
  7 14  1
  7 22  1
  7 31  1
  8 37  1
  8 50  1
  9 28  1
  9 44  1
  9 83  1
 10 11  1
 10 12  1
 10 13  1
 10 16  1
 14 15  1
 16 30  1
 16 35  1
 17 18  1
 17 23  1
 17 34  1
 19 31  1
 19 46  1
 19 51  1
 20 21  1
 21 37  1
 21 49  1
 22 92  1
 23 24  1
 23 31  1
 24 25  1
 24 26  1
 24 27  1
 28 29  1
 28 82  1
 30 48  1
 32 33  1
 32 39  1
 32 61  1
 34 46  1
 34 62  1
 35 36  1
 35 70  1
 37 38  1
 39 50  1
 39 66  1
 40 41  1
 40 42  1
 40 43  1
 40 48  1
 44 45  1
 44 91  1
 46 47  1
 48 59  1
 49 82  1
 49 91  1
 50 75  1
 51 52  1
 51 53  1
 51 54  1
 55 56  1
 55 57  1
 55 58  1
 55 91  1
 59 60  1
 59 70  1
 61 71  1
 61 80  1
 62 63  1
 62 64  1
 62 65  1
 66 67  1
 66 68  1
 66 69  1
 70 87  1
 71 72  1
 71 73  1
 71 74  1
 75 80  1
 75 93  1
 76 77  1
 76 78  1
 76 79  1
 76 82  1
 80 81  1
 83 84  1
 83 85  1
 83 86  1
 87 88  1
 87 89  1
 87 90  1
 92 99  1
 93 94  1
 93 95  1
 93 96  1
 97 98  1
 97102  1
 98103  1
 99100  1
 99101  1
M  END
>  <MOL_ID>
molbank-2022-M1327-s003

>  <DOI>
10.3390/M1327

$$$$

File : molbank-2022-M1327-s003-mod.mol

108116  0  0  0  0  0  0  0  0999 V2000
    8.3632    2.2323    6.6034 Ag     0
    3.1102    1.8392    7.4728 Ag     0
    9.9960    4.0428    7.1694 S      0
    5.9521    3.1173    6.4730 S      0
    3.9119    1.3917    5.1247 S      0
    9.5879    7.3602   10.7897 N      0
    9.7748    5.7236    9.1742 N      0
    5.6197    2.8573    1.5131 N      0
    8.9142    5.6184    3.7985 C      0
   11.4659    8.9095   12.0950 C      0
   12.0321    8.1090   12.0924 H      0
   11.9187    9.6287   12.5810 H      0
   11.2989    9.1931   11.1713 H      0
    9.4428    6.1612   10.4693 C      0
    9.1054    5.5409   11.1040 H      0
   10.1689    8.5970   12.7595 C      0
   10.5109    8.3709    6.6867 C      0
   10.0396    8.9826    6.1336 H      0
   11.9090    6.6062    8.3425 C      0
    5.2216    2.4459    5.0768 C      0
    5.7558    2.8660    3.8451 N      0
    9.3936    4.4922    8.7199 C      0
    9.7884    7.4979    7.5003 C      0
    8.2730    7.4578    7.4575 C      0
    7.9392    8.2316    6.9580 H      0
    7.9189    7.4799    8.3706 H      0
    7.9812    6.6328    7.0143 H      0
    7.6111    6.0214    3.9397 C      0
    7.4351    6.9510    4.0237 H      0
    9.2439    7.7666   12.1172 C      0
   10.5122    6.6355    8.3060 C      0
    4.5302    1.0666   -1.5353 C      0
    4.8319    0.3627   -2.0962 H      0
   11.8898    8.3670    6.6613 C      0
    9.8566    9.0952   14.0252 C      0
   10.4747    9.6708   14.4607 H      0
    5.1466    2.4846    2.6264 C      0
    4.3683    1.9387    2.6442 H      0
    5.3303    1.4653   -0.4599 C      0
    6.9831    6.5675   12.0934 C      0
    6.9692    6.7340   11.1277 H      0
    6.1062    6.7824   12.4746 H      0
    7.1889    5.6237   12.2591 H      0
    9.1680    4.2449    3.6320 C      0
   10.0660    3.9444    3.5501 H      0
   12.5617    7.4896    7.4908 C      0
   13.5119    7.4919    7.4801 H      0
    8.0291    7.4266   12.7326 C      0
    6.8417    3.7935    3.7922 C      0
    4.8644    2.4606    0.3822 C      0
   12.6504    5.6664    9.2195 C      0
   12.5496    5.9430   10.1538 H      0
   13.5995    5.6728    8.9766 H      0
   12.2906    4.7613    9.1062 H      0
    8.4070    1.8799    3.2704 C      0
    8.3983    1.7494    2.2993 H      0
    7.7158    1.3203    3.6817 H      0
    9.2853    1.6281    3.6258 H      0
    7.7783    7.9584   14.0109 C      0
    6.9576    7.7462   14.4400 H      0
    3.3151    1.6655   -1.8081 C      0
   12.6347    9.2910    5.7319 C      0
   11.9951    9.7618    5.1579 H      0
   13.2492    8.7678    5.1759 H      0
   13.1437    9.9424    6.2576 H      0
    6.6604    0.8245   -0.2236 C      0
    6.6342    0.3171    0.6143 H      0
    7.3502    1.5180   -0.1641 H      0
    6.8682    0.2195   -0.9658 H      0
    8.6715    8.7729   14.6659 C      0
    2.4682    1.2332   -2.9754 C      0
    2.3150    1.9981   -3.5689 H      0
    1.6077    0.8969   -2.6480 H      0
    2.9293    0.5237   -3.4695 H      0
    3.6658    3.1279    0.0745 C      0
    5.1556    5.6491    4.1443 C      0
    4.9206    5.6255    5.0951 H      0
    4.5373    5.0780    3.6410 H      0
    5.0917    6.5693    3.8140 H      0
    2.9215    2.6984   -1.0071 C      0
    2.1023    3.1385   -1.2008 H      0
    6.5447    5.1526    3.9635 C      0
   10.0275    6.5906    3.7811 C      0
    9.6659    7.5008    3.8094 H      0
   10.5527    6.4721    2.9631 H      0
   10.6012    6.4429    4.5624 H      0
    8.3572    9.3208   16.0553 C      0
    9.1821    9.6472   16.4721 H      0
    7.9711    8.6097   16.6075 H      0
    7.7167   10.0588   15.9777 H      0
    8.1362    3.3172    3.5828 C      0
    8.2992    3.5754    9.6489 S      0
    2.7387    3.7921    1.0246 C      0
    2.5090    3.1672    1.7464 H      0
    1.9209    4.0559    0.5525 H      0
    3.1687    4.5844    1.4039 H      0
    0.1982    2.2323    6.6034 Ag     0
    0.5500    1.1616    9.2568 Ag     0
    8.7150    1.1616    9.2568 Ag     0
   11.2752    1.8392    7.4728 Ag     0
    5.8029    1.5548    8.3873 Ag     0
    1.8310    4.0428    7.1694 S      0
    2.9610    0.2766    9.3872 S      0
    8.7790   -0.1815    6.2113 S      0
    3.2946    4.4238    0.8327 C      0
    3.1078    4.2107    1.7706 H      0
    2.4985    4.8235    0.4236 H      0
    4.0406    5.0562    0.7827 H      0
  1  3  1
  1  4  1
  1 99  1
  1100  1
  1101  1
  1104  1
  2  5  1
  2 97  1
  2 98  1
  2101  1
  2102  1
  2103  1
  3 22  1
  3100  1
  4 20  1
  4101  1
  5 20  1
  6 14  1
  6 30  1
  7 14  1
  7 22  1
  7 31  1
  8 37  1
  8 50  1
  9 28  1
  9 44  1
  9 83  1
 10 11  1
 10 12  1
 10 13  1
 10 16  1
 14 15  1
 16 30  1
 16 35  1
 17 18  1
 17 23  1
 17 34  1
 19 31  1
 19 46  1
 19 51  1
 20 21  1
 21 37  1
 21 49  1
 22 92  1
 23 24  1
 23 31  1
 24 25  1
 24 26  1
 24 27  1
 28 29  1
 28 82  1
 30 48  1
 32 33  1
 32 39  1
 32 61  1
 34 46  1
 34 62  1
 35 36  1
 35 70  1
 37 38  1
 39 50  1
 39 66  1
 40 41  1
 40 42  1
 40 43  1
 40 48  1
 44 45  1
 44 91  1
 46 47  1
 48 59  1
 49 82  1
 49 91  1
 50 75  1
 51 52  1
 51 53  1
 51 54  1
 55 56  1
 55 57  1
 55 58  1
 55 91  1
 59 60  1
 59 70  1
 61 71  1
 61 80  1
 62 63  1
 62 64  1
 62 65  1
 66 67  1
 66 68  1
 66 69  1
 70 87  1
 71 72  1
 71 73  1
 71 74  1
 75 80  1
 75 93  1
 76 77  1
 76 78  1
 76 79  1
 76 82  1
 80 81  1
 83 84  1
 83 85  1
 83 86  1
 87 88  1
 87 89  1
 87 90  1
 92 99  1
 93 94  1
 93 95  1
 93 96  1
 97 98  1
 97102  1
 98103  1
 99100  1
 99101  1
M  END
>  <MOL_ID>
molbank-2022-M1327-s003-mod

>  <DOI>
10.3390/M1327

$$$$

File : molbank-2022-M1327-s002.mol

396424  0  0  0  0  0  0  0  0999 V2000
   20.4309    9.5336    6.3568 C      0
   20.5342    9.3139    5.4073 H      0
   20.1811   10.4774    6.4478 H      0
   19.7290    8.9717    6.7473 H      0
   21.6693    9.7812    8.5116 C      0
   20.9142    9.3537    8.9645 H      0
   21.5442   10.7529    8.5105 H      0
   22.5010    9.5603    8.9830 H      0
   24.9936   11.6798    6.9433 C      0
   24.7857   10.7402    7.1290 H      0
   24.2844   12.2495    7.3075 H      0
   25.8482   11.9139    7.3623 H      0
   26.2366    8.1669    1.1215 C      0
   27.1240    8.4936    0.8672 H      0
   25.5713    8.8695    0.9624 H      0
   26.0119    7.3779    0.5851 H      0
   27.1252    6.5534    2.7891 C      0
   26.7496    5.8030    2.2830 H      0
   27.1643    6.3188    3.7400 H      0
   28.0285    6.7480    2.4633 H      0
   18.8716    6.4903   -7.5786 C      0
   18.1244    6.9548   -8.0097 H      0
   18.6489    5.5420   -7.4715 H      0
   19.6742    6.5762   -8.1350 H      0
   17.2006   12.0439    3.7510 C      0
   18.0268   16.6676    3.0348 C      0
   18.3495   16.1771    2.2500 H      0
   18.5952   17.4513    3.1865 H      0
   17.1036   16.9583    2.8812 H      0
   18.0771   15.7492    4.2708 C      0
   19.0315   15.4982    4.4338 H      0
   17.5650   16.4833    5.4987 C      0
   16.6349   16.7553    5.3523 H      0
   18.1164   17.2776    5.6582 H      0
   17.6131   15.8905    6.2777 H      0
   20.2383   16.3045    8.5618 C      0
   19.2578   16.3172    8.5299 H      0
   20.5902   17.0599    8.0459 H      0
   20.5347   16.3781    9.4926 H      0
   23.6735   10.2831    2.7698 C      0
   21.8283    9.0955   -1.7299 C      0
   21.8513   13.5972    4.0302 S      0
   23.2346    7.3357    6.3031 C      0
   22.1140    7.8187    6.9874 C      0
   21.2601    6.8734    7.5750 C      0
   20.4780    7.1690    8.0260 H      0
   21.5353    5.5148    7.5107 C      0
   20.9404    4.8877    7.9028 H      0
   22.6780    5.0847    6.8750 C      0
   22.8727    4.1558    6.8561 H      0
   23.5527    5.9706    6.2605 C      0
   21.7525    9.2821    7.0867 C      0
   22.4647    9.8057    6.6194 H      0
   24.2950    4.8632    4.1760 C      0
   23.7445    4.0686    4.3438 H      0
   25.0805    4.6087    3.6478 H      0
   23.7692    5.5255    3.6820 H      0
   24.7482    5.4606    5.5113 C      0
   25.3264    6.2493    5.3021 H      0
   25.5965    4.4749    6.3107 C      0
   25.8704    4.8905    7.1552 H      0
   26.3926    4.2342    5.7923 H      0
   25.0720    3.6693    6.4978 H      0
   23.6236    8.7022    4.5641 C      0
   22.7563    8.4245    4.2933 H      0
   25.7375    9.8471    4.0484 C      0
   26.0997   10.9362    4.8325 C      0
   27.4672   11.1286    5.0281 C      0
   27.7615   11.8590    5.5591 H      0
   28.3833   10.3008    4.4800 C      0
   29.3073   10.4670    4.6247 H      0
   28.0050    9.2276    3.7191 C      0
   28.6690    8.6570    3.3509 H      0
   26.6652    8.9618    3.4795 C      0
   25.4253   13.3658    5.1532 C      0
   26.2450   13.6163    5.6279 H      0
   24.6862   13.9344    5.4549 H      0
   25.5565   13.4851    4.1893 H      0
   25.0911   11.8888    5.4475 C      0
   24.1958   11.6897    5.0494 H      0
   26.2357    7.7921    2.6037 C      0
   25.3018    7.5423    2.8590 H      0
   18.3210    6.7314   -3.8422 C      0
   17.3371    6.4705   -2.8727 C      0
   16.0167    6.4082   -3.3139 C      0
   15.3231    6.2431   -2.6861 H      0
   15.6962    6.5818   -4.6446 C      0
   14.7864    6.5686   -4.9177 H      0
   16.6863    6.7736   -5.5762 C      0
   16.4499    6.8576   -6.4924 H      0
   18.0268    6.8479   -5.2125 C      0
   17.1980    7.3576   -0.5263 C      0
   16.2229    7.4382   -0.5790 H      0
   17.6116    8.1951   -0.8231 H      0
   17.4610    7.1738    0.3998 H      0
   17.6616    6.2190   -1.4204 C      0
   18.6572    6.1667   -1.3427 H      0
   17.0966    4.8770   -0.9462 C      0
   16.1180    4.9018   -0.9870 H      0
   17.3812    4.7104   -0.0234 H      0
   17.4298    4.1597   -1.5252 H      0
   19.4146    8.6021   -6.3639 C      0
   19.6224    8.9845   -5.4857 H      0
   18.6250    9.0479   -6.7357 H      0
   20.1770    8.7325   -6.9656 H      0
   19.1329    7.1067   -6.2149 C      0
   19.9639    6.6839   -5.8534 H      0
   20.0488    7.8189   -2.8144 C      0
   19.4157    8.5057   -2.6410 H      0
   22.2686    6.8208   -2.5054 C      0
   22.9638    6.6727   -3.7151 C      0
   23.8977    5.6133   -3.7688 C      0
   24.3945    5.4786   -4.5675 H      0
   24.1060    4.7887   -2.7258 C      0
   24.7632    4.1055   -2.7871 H      0
   23.3657    4.9320   -1.5612 C      0
   23.5072    4.3328   -0.8374 H      0
   22.4169    5.9456   -1.4417 C      0
   23.8411    8.6735   -4.9257 C      0
   24.7129    8.2643   -5.1108 H      0
   23.8730    9.1323   -4.0610 H      0
   23.6271    9.3186   -5.6313 H      0
   22.7731    7.5919   -4.8867 C      0
   21.8871    8.0429   -4.7793 H      0
   22.7588    6.8489   -6.2256 C      0
   22.1227    6.1049   -6.1793 H      0
   23.6551    6.5011   -6.4155 H      0
   22.4897    7.4652   -6.9382 H      0
   22.4692    6.3039    1.0633 C      0
   22.9743    7.1328    0.9286 H      0
   23.0923    5.5588    1.1922 H      0
   21.8993    6.3940    1.8556 H      0
   21.5943    6.0324   -0.1677 C      0
   20.9582    6.7977   -0.2657 H      0
   20.7711    4.7634    0.0243 C      0
   21.3702    4.0098    0.2073 H      0
   20.2564    4.5816   -0.7895 H      0
   20.1572    4.8834    0.7790 H      0
   17.8884   13.2180    4.0423 C      0
   17.2862   14.4711    4.0271 C      0
   15.9368   14.5227    3.7353 C      0
   15.4927   15.3627    3.7459 H      0
   15.2204   13.3918    3.4314 C      0
   14.2963   13.4508    3.2196 H      0
   15.8582   12.1677    3.4365 C      0
   15.3618   11.3878    3.2179 H      0
   17.9252   10.0668    2.3170 C      0
   18.3737   10.6986    1.7172 H      0
   17.0169    9.8956    1.9917 H      0
   18.4278    9.2257    2.3405 H      0
   17.8578   10.6699    3.7480 C      0
   18.7943   10.7747    4.0832 H      0
   17.1369    9.7032    4.6674 C      0
   17.0402   10.1072    5.5548 H      0
   17.6547    8.8743    4.7403 H      0
   16.2505    9.5034    4.3007 H      0
   19.5940   13.0316    5.7975 C      0
   20.4814   12.8185    6.0610 H      0
   19.1113   13.0275    8.0487 C      0
   18.4134   12.0418    8.7781 C      0
   18.7759   11.8362   10.1027 C      0
   18.3412   11.1596   10.6087 H      0
   19.7583   12.6011   10.6924 C      0
   19.9929   12.4470   11.5998 H      0
   20.3957   13.5743    9.9883 C      0
   21.0700   14.0895   10.4153 H      0
   20.0851   13.8312    8.6651 C      0
   16.9910    9.9269    8.7457 C      0
   17.8210    9.4175    8.8547 H      0
   16.3725    9.4255    8.1744 H      0
   16.5796   10.0727    9.6233 H      0
   17.2978   11.2568    8.1079 C      0
   17.6105   11.0589    7.1789 H      0
   16.0377   12.0955    7.9671 C      0
   15.6799   12.2991    8.8565 H      0
   15.3693   11.5967    7.4525 H      0
   16.2516   12.9309    7.5019 H      0
   22.2672   14.8972    8.0304 C      0
   22.5527   14.8432    8.9667 H      0
   22.6676   15.6868    7.6116 H      0
   22.5601   14.0911    7.5542 H      0
   20.7481   15.0009    7.9666 C      0
   20.4788   14.9762    7.0040 H      0
   20.2861   13.3095    3.5140 C      0
   24.0979    8.2445    5.6116 N      0
   24.3219    9.6151    3.7647 N      0
   19.6954    6.8017   -3.4532 N      0
   21.3700    7.9607   -2.3484 N      0
   19.2873   13.1442    4.4369 N      0
   18.7075   13.2091    6.6804 N      0
   22.0525    9.9706    2.4568 S      0
   24.6582   11.4465    1.9320 S      0
   20.6698   10.3811   -1.4487 S      0
   23.4316    9.1218   -1.2527 S      0
   19.7527   13.2222    1.8530 S      0
   21.2678   11.5581    0.7122 Ag     0
   23.9800   11.3916   -0.4478 Ag     0
   23.3277   13.5310    2.0399 Ag     0
   24.7103   16.5287   -6.3568 C      0
   24.6070   16.7484   -5.4073 H      0
   24.9600   15.5849   -6.4478 H      0
   25.4122   17.0905   -6.7473 H      0
   23.4719   16.2811   -8.5116 C      0
   24.2270   16.7086   -8.9645 H      0
   23.5969   15.3093   -8.5105 H      0
   22.6402   16.5019   -8.9830 H      0
   20.1475   14.3825   -6.9433 C      0
   20.3555   15.3221   -7.1290 H      0
   20.8567   13.8128   -7.3075 H      0
   19.2929   14.1483   -7.3623 H      0
   18.9045   17.8954   -1.1215 C      0
   18.0172   17.5687   -0.8672 H      0
   19.5698   17.1928   -0.9624 H      0
   19.1293   18.6843   -0.5851 H      0
   18.0160   19.5089   -2.7891 C      0
   18.3916   20.2593   -2.2830 H      0
   17.9768   19.7435   -3.7400 H      0
   17.1127   19.3143   -2.4633 H      0
   26.2696   19.5720    7.5786 C      0
   27.0168   19.1074    8.0097 H      0
   26.4922   20.5203    7.4715 H      0
   25.4669   19.4861    8.1350 H      0
   27.9406   14.0184   -3.7510 C      0
   27.1143    9.3947   -3.0348 C      0
   26.7916    9.8852   -2.2500 H      0
   26.5459    8.6110   -3.1865 H      0
   28.0375    9.1039   -2.8812 H      0
   27.0641   10.3131   -4.2708 C      0
   26.1097   10.5641   -4.4338 H      0
   27.5761    9.5789   -5.4987 C      0
   28.5062    9.3069   -5.3523 H      0
   27.0248    8.7847   -5.6582 H      0
   27.5281   10.1718   -6.2777 H      0
   24.9029    9.7577   -8.5618 C      0
   25.8833    9.7451   -8.5299 H      0
   24.5509    9.0024   -8.0459 H      0
   24.6065    9.6841   -9.4926 H      0
   21.4676   15.7791   -2.7698 C      0
   23.3128   16.9668    1.7299 C      0
   23.2898   12.4651   -4.0302 S      0
   21.9065   18.7265   -6.3031 C      0
   23.0271   18.2436   -6.9874 C      0
   23.8810   19.1889   -7.5750 C      0
   24.6631   18.8933   -8.0260 H      0
   23.6058   20.5475   -7.5107 C      0
   24.2008   21.1746   -7.9028 H      0
   22.4631   20.9775   -6.8750 C      0
   22.2685   21.9064   -6.8561 H      0
   21.5885   20.0917   -6.2605 C      0
   23.3887   16.7802   -7.0867 C      0
   22.6765   16.2565   -6.6194 H      0
   20.8462   21.1990   -4.1760 C      0
   21.3967   21.9937   -4.3438 H      0
   20.0606   21.4535   -3.6478 H      0
   21.3720   20.5368   -3.6820 H      0
   20.3930   20.6017   -5.5113 C      0
   19.8148   19.8129   -5.3021 H      0
   19.5446   21.5874   -6.3107 C      0
   19.2708   21.1718   -7.1552 H      0
   18.7485   21.8280   -5.7923 H      0
   20.0692   22.3930   -6.4978 H      0
   21.5176   17.3601   -4.5641 C      0
   22.3849   17.6377   -4.2933 H      0
   19.4036   16.2152   -4.0484 C      0
   19.0414   15.1260   -4.8325 C      0
   17.6740   14.9337   -5.0281 C      0
   17.3796   14.2032   -5.5591 H      0
   16.7579   15.7614   -4.4800 C      0
   15.8338   15.5953   -4.6247 H      0
   17.1362   16.8347   -3.7191 C      0
   16.4721   17.4053   -3.3509 H      0
   18.4760   17.1005   -3.4795 C      0
   19.7158   12.6965   -5.1532 C      0
   18.8961   12.4459   -5.6279 H      0
   20.4550   12.1279   -5.4549 H      0
   19.5847   12.5772   -4.1893 H      0
   20.0500   14.1734   -5.4475 C      0
   20.9454   14.3726   -5.0494 H      0
   18.9054   18.2702   -2.6037 C      0
   19.8394   18.5200   -2.8590 H      0
   26.8202   19.3309    3.8422 C      0
   27.8041   19.5918    2.8727 C      0
   29.1245   19.6541    3.3139 C      0
   29.8181   19.8192    2.6861 H      0
   29.4450   19.4805    4.6446 C      0
   30.3547   19.4937    4.9177 H      0
   28.4549   19.2887    5.5762 C      0
   28.6912   19.2046    6.4924 H      0
   27.1143   19.2144    5.2125 C      0
   27.9431   18.7046    0.5263 C      0
   28.9183   18.6240    0.5790 H      0
   27.5295   17.8671    0.8231 H      0
   27.6801   18.8885   -0.3998 H      0
   27.4795   19.8433    1.4204 C      0
   26.4840   19.8956    1.3427 H      0
   28.0445   21.1852    0.9462 C      0
   29.0232   21.1605    0.9870 H      0
   27.7599   21.3518    0.0234 H      0
   27.7114   21.9025    1.5252 H      0
   25.7265   17.4601    6.3639 C      0
   25.5188   17.0777    5.4857 H      0
   26.5161   17.0144    6.7357 H      0
   24.9641   17.3298    6.9656 H      0
   26.0082   18.9556    6.2149 C      0
   25.1772   19.3784    5.8534 H      0
   25.0923   18.2433    2.8144 C      0
   25.7254   17.5566    2.6410 H      0
   22.8726   19.2415    2.5054 C      0
   22.1774   19.3895    3.7151 C      0
   21.2434   20.4490    3.7688 C      0
   20.7467   20.5837    4.5675 H      0
   21.0352   21.2736    2.7258 C      0
   20.3780   21.9568    2.7871 H      0
   21.7755   21.1302    1.5612 C      0
   21.6339   21.7295    0.8374 H      0
   22.7242   20.1167    1.4417 C      0
   21.3000   17.3887    4.9257 C      0
   20.4283   17.7980    5.1108 H      0
   21.2681   16.9299    4.0610 H      0
   21.5140   16.7437    5.6313 H      0
   22.3680   18.4703    4.8867 C      0
   23.2540   18.0193    4.7793 H      0
   22.3823   19.2134    6.2256 C      0
   23.0184   19.9574    6.1793 H      0
   21.4860   19.5612    6.4155 H      0
   22.6515   18.5971    6.9382 H      0
   22.6720   19.7583   -1.0633 C      0
   22.1668   18.9294   -0.9286 H      0
   22.0488   20.5035   -1.1922 H      0
   23.2419   19.6682   -1.8556 H      0
   23.5468   20.0299    0.1677 C      0
   24.1830   19.2646    0.2657 H      0
   24.3701   21.2989   -0.0243 C      0
   23.7710   22.0524   -0.2073 H      0
   24.8848   21.4806    0.7895 H      0
   24.9839   21.1789   -0.7790 H      0
   27.2528   12.8443   -4.0423 C      0
   27.8549   11.5912   -4.0271 C      0
   29.2044   11.5396   -3.7353 C      0
   29.6485   10.6996   -3.7459 H      0
   29.9208   12.6704   -3.4314 C      0
   30.8448   12.6114   -3.2196 H      0
   29.2829   13.8946   -3.4365 C      0
   29.7793   14.6745   -3.2179 H      0
   27.2159   15.9954   -2.3170 C      0
   26.7674   15.3636   -1.7172 H      0
   28.1242   16.1666   -1.9917 H      0
   26.7133   16.8366   -2.3405 H      0
   27.2833   15.3924   -3.7480 C      0
   26.3469   15.2876   -4.0832 H      0
   28.0042   16.3590   -4.6674 C      0
   28.1009   15.9551   -5.5548 H      0
   27.4864   17.1880   -4.7403 H      0
   28.8907   16.5588   -4.3007 H      0
   25.5472   13.0306   -5.7975 C      0
   24.6597   13.2438   -6.0610 H      0
   26.0299   13.0348   -8.0487 C      0
   26.7278   14.0205   -8.7781 C      0
   26.3653   14.2261  -10.1027 C      0
   26.7999   14.9027  -10.6087 H      0
   25.3829   13.4612  -10.6924 C      0
   25.1483   13.6152  -11.5998 H      0
   24.7455   12.4880   -9.9883 C      0
   24.0712   11.9727  -10.4153 H      0
   25.0560   12.2310   -8.6651 C      0
   28.1502   16.1354   -8.7457 C      0
   27.3202   16.6447   -8.8547 H      0
   28.7687   16.6368   -8.1744 H      0
   28.5616   15.9896   -9.6233 H      0
   27.8434   14.8054   -8.1079 C      0
   27.5307   15.0034   -7.1789 H      0
   29.1034   13.9668   -7.9671 C      0
   29.4612   13.7631   -8.8565 H      0
   29.7719   14.4655   -7.4525 H      0
   28.8895   13.1313   -7.5019 H      0
   22.8739   11.1651   -8.0304 C      0
   22.5885   11.2190   -8.9667 H      0
   22.4735   10.3755   -7.6116 H      0
   22.5810   11.9711   -7.5542 H      0
   24.3931   11.0613   -7.9666 C      0
   24.6624   11.0861   -7.0040 H      0
   24.8550   12.7528   -3.5140 C      0
   21.0433   17.8177   -5.6116 N      0
   20.8192   16.4471   -3.7647 N      0
   25.4458   19.2605    3.4532 N      0
   23.7712   18.1015    2.3484 N      0
   25.8538   12.9180   -4.4369 N      0
   26.4336   12.8531   -6.6804 N      0
   23.0886   16.0916   -2.4568 S      0
   20.4829   14.6157   -1.9320 S      0
   24.4713   15.6811    1.4487 S      0
   21.7096   16.9405    1.2527 S      0
   25.3884   12.8401   -1.8530 S      0
   23.8733   14.5042   -0.7122 Ag     0
   21.1611   14.6707    0.4478 Ag     0
   21.8134   12.5313   -2.0399 Ag     0
  1  2  1
  1  3  1
  1  4  1
  1 52  1
  5  6  1
  5  7  1
  5  8  1
  5 52  1
  9 10  1
  9 11  1
  9 12  1
  9 79  1
 13 14  1
 13 15  1
 13 16  1
 13 81  1
 17 18  1
 17 19  1
 17 20  1
 17 81  1
 21 22  1
 21 23  1
 21 24  1
 21106  1
 25139  1
 25145  1
 25151  1
 26 27  1
 26 28  1
 26 29  1
 26 30  1
 30 31  1
 30 32  1
 30140  1
 32 33  1
 32 34  1
 32 35  1
 36 37  1
 36 38  1
 36 39  1
 36182  1
 40186  1
 40191  1
 40192  1
 41188  1
 41193  1
 41194  1
 42184  1
 42198  1
 43 44  1
 43 51  1
 43185  1
 44 45  1
 44 52  1
 45 46  1
 45 47  1
 47 48  1
 47 49  1
 49 50  1
 49 51  1
 51 58  1
 52 53  1
 54 55  1
 54 56  1
 54 57  1
 54 58  1
 58 59  1
 58 60  1
 60 61  1
 60 62  1
 60 63  1
 64 65  1
 64185  1
 64186  1
 66 67  1
 66 74  1
 66186  1
 67 68  1
 67 79  1
 68 69  1
 68 70  1
 70 71  1
 70 72  1
 72 73  1
 72 74  1
 74 81  1
 75 76  1
 75 77  1
 75 78  1
 75 79  1
 79 80  1
 81 82  1
 83 84  1
 83 91  1
 83187  1
 84 85  1
 84 96  1
 85 86  1
 85 87  1
 87 88  1
 87 89  1
 89 90  1
 89 91  1
 91106  1
 92 93  1
 92 94  1
 92 95  1
 92 96  1
 96 97  1
 96 98  1
 98 99  1
 98100  1
 98101  1
102103  1
102104  1
102105  1
102106  1
106107  1
108109  1
108187  1
108188  1
110111  1
110118  1
110188  1
111112  1
111123  1
112113  1
112114  1
114115  1
114116  1
116117  1
116118  1
118133  1
119120  1
119121  1
119122  1
119123  1
123124  1
123125  1
125126  1
125127  1
125128  1
129130  1
129131  1
129132  1
129133  1
133134  1
133135  1
135136  1
135137  1
135138  1
139140  1
139189  1
140141  1
141142  1
141143  1
143144  1
143145  1
145146  1
147148  1
147149  1
147150  1
147151  1
151152  1
151153  1
153154  1
153155  1
153156  1
157158  1
157189  1
157190  1
159160  1
159167  1
159190  1
160161  1
160172  1
161162  1
161163  1
163164  1
163165  1
165166  1
165167  1
167182  1
168169  1
168170  1
168171  1
168172  1
172173  1
172174  1
174175  1
174176  1
174177  1
178179  1
178180  1
178181  1
178182  1
182183  1
184189  1
184195  1
191196  1
192197  1
192198  1
193196  1
193396  1
194197  1
195196  1
195395  1
196197  1
196198  1
196395  1
196396  1
197393  1
197394  1
197396  1
198391  1
198394  1
198395  1
199200  1
199201  1
199202  1
199250  1
203204  1
203205  1
203206  1
203250  1
207208  1
207209  1
207210  1
207277  1
211212  1
211213  1
211214  1
211279  1
215216  1
215217  1
215218  1
215279  1
219220  1
219221  1
219222  1
219304  1
223337  1
223343  1
223349  1
224225  1
224226  1
224227  1
224228  1
228229  1
228230  1
228338  1
230231  1
230232  1
230233  1
234235  1
234236  1
234237  1
234380  1
238384  1
238389  1
238390  1
239386  1
239391  1
239392  1
240382  1
240396  1
241242  1
241249  1
241383  1
242243  1
242250  1
243244  1
243245  1
245246  1
245247  1
247248  1
247249  1
249256  1
250251  1
252253  1
252254  1
252255  1
252256  1
256257  1
256258  1
258259  1
258260  1
258261  1
262263  1
262383  1
262384  1
264265  1
264272  1
264384  1
265266  1
265277  1
266267  1
266268  1
268269  1
268270  1
270271  1
270272  1
272279  1
273274  1
273275  1
273276  1
273277  1
277278  1
279280  1
281282  1
281289  1
281385  1
282283  1
282294  1
283284  1
283285  1
285286  1
285287  1
287288  1
287289  1
289304  1
290291  1
290292  1
290293  1
290294  1
294295  1
294296  1
296297  1
296298  1
296299  1
300301  1
300302  1
300303  1
300304  1
304305  1
306307  1
306385  1
306386  1
308309  1
308316  1
308386  1
309310  1
309321  1
310311  1
310312  1
312313  1
312314  1
314315  1
314316  1
316331  1
317318  1
317319  1
317320  1
317321  1
321322  1
321323  1
323324  1
323325  1
323326  1
327328  1
327329  1
327330  1
327331  1
331332  1
331333  1
333334  1
333335  1
333336  1
337338  1
337387  1
338339  1
339340  1
339341  1
341342  1
341343  1
343344  1
345346  1
345347  1
345348  1
345349  1
349350  1
349351  1
351352  1
351353  1
351354  1
355356  1
355387  1
355388  1
357358  1
357365  1
357388  1
358359  1
358370  1
359360  1
359361  1
361362  1
361363  1
363364  1
363365  1
365380  1
366367  1
366368  1
366369  1
366370  1
370371  1
370372  1
372373  1
372374  1
372375  1
376377  1
376378  1
376379  1
376380  1
380381  1
382387  1
382393  1
389394  1
390395  1
390396  1
391394  1
392395  1
393394  1
394395  1
394396  1
M  END
>  <MOL_ID>
molbank-2022-M1327-s002

>  <DOI>
10.3390/M1327

$$$$

File : molbank-2022-M1327-s002-mod.mol

396424  0  0  0  0  0  0  0  0999 V2000
   20.4309    9.5336    6.3568 C      0
   20.5342    9.3139    5.4073 H      0
   20.1811   10.4774    6.4478 H      0
   19.7290    8.9717    6.7473 H      0
   21.6693    9.7812    8.5116 C      0
   20.9142    9.3537    8.9645 H      0
   21.5442   10.7529    8.5105 H      0
   22.5010    9.5603    8.9830 H      0
   24.9936   11.6798    6.9433 C      0
   24.7857   10.7402    7.1290 H      0
   24.2844   12.2495    7.3075 H      0
   25.8482   11.9139    7.3623 H      0
   26.2366    8.1669    1.1215 C      0
   27.1240    8.4936    0.8672 H      0
   25.5713    8.8695    0.9624 H      0
   26.0119    7.3779    0.5851 H      0
   27.1252    6.5534    2.7891 C      0
   26.7496    5.8030    2.2830 H      0
   27.1643    6.3188    3.7400 H      0
   28.0285    6.7480    2.4633 H      0
   18.8716    6.4903   -7.5786 C      0
   18.1244    6.9548   -8.0097 H      0
   18.6489    5.5420   -7.4715 H      0
   19.6742    6.5762   -8.1350 H      0
   17.2006   12.0439    3.7510 C      0
   18.0268   16.6676    3.0348 C      0
   18.3495   16.1771    2.2500 H      0
   18.5952   17.4513    3.1865 H      0
   17.1036   16.9583    2.8812 H      0
   18.0771   15.7492    4.2708 C      0
   19.0315   15.4982    4.4338 H      0
   17.5650   16.4833    5.4987 C      0
   16.6349   16.7553    5.3523 H      0
   18.1164   17.2776    5.6582 H      0
   17.6131   15.8905    6.2777 H      0
   20.2383   16.3045    8.5618 C      0
   19.2578   16.3172    8.5299 H      0
   20.5902   17.0599    8.0459 H      0
   20.5347   16.3781    9.4926 H      0
   23.6735   10.2831    2.7698 C      0
   21.8283    9.0955   -1.7299 C      0
   21.8513   13.5972    4.0302 S      0
   23.2346    7.3357    6.3031 C      0
   22.1140    7.8187    6.9874 C      0
   21.2601    6.8734    7.5750 C      0
   20.4780    7.1690    8.0260 H      0
   21.5353    5.5148    7.5107 C      0
   20.9404    4.8877    7.9028 H      0
   22.6780    5.0847    6.8750 C      0
   22.8727    4.1558    6.8561 H      0
   23.5527    5.9706    6.2605 C      0
   21.7525    9.2821    7.0867 C      0
   22.4647    9.8057    6.6194 H      0
   24.2950    4.8632    4.1760 C      0
   23.7445    4.0686    4.3438 H      0
   25.0805    4.6087    3.6478 H      0
   23.7692    5.5255    3.6820 H      0
   24.7482    5.4606    5.5113 C      0
   25.3264    6.2493    5.3021 H      0
   25.5965    4.4749    6.3107 C      0
   25.8704    4.8905    7.1552 H      0
   26.3926    4.2342    5.7923 H      0
   25.0720    3.6693    6.4978 H      0
   23.6236    8.7022    4.5641 C      0
   22.7563    8.4245    4.2933 H      0
   25.7375    9.8471    4.0484 C      0
   26.0997   10.9362    4.8325 C      0
   27.4672   11.1286    5.0281 C      0
   27.7615   11.8590    5.5591 H      0
   28.3833   10.3008    4.4800 C      0
   29.3073   10.4670    4.6247 H      0
   28.0050    9.2276    3.7191 C      0
   28.6690    8.6570    3.3509 H      0
   26.6652    8.9618    3.4795 C      0
   25.4253   13.3658    5.1532 C      0
   26.2450   13.6163    5.6279 H      0
   24.6862   13.9344    5.4549 H      0
   25.5565   13.4851    4.1893 H      0
   25.0911   11.8888    5.4475 C      0
   24.1958   11.6897    5.0494 H      0
   26.2357    7.7921    2.6037 C      0
   25.3018    7.5423    2.8590 H      0
   18.3210    6.7314   -3.8422 C      0
   17.3371    6.4705   -2.8727 C      0
   16.0167    6.4082   -3.3139 C      0
   15.3231    6.2431   -2.6861 H      0
   15.6962    6.5818   -4.6446 C      0
   14.7864    6.5686   -4.9177 H      0
   16.6863    6.7736   -5.5762 C      0
   16.4499    6.8576   -6.4924 H      0
   18.0268    6.8479   -5.2125 C      0
   17.1980    7.3576   -0.5263 C      0
   16.2229    7.4382   -0.5790 H      0
   17.6116    8.1951   -0.8231 H      0
   17.4610    7.1738    0.3998 H      0
   17.6616    6.2190   -1.4204 C      0
   18.6572    6.1667   -1.3427 H      0
   17.0966    4.8770   -0.9462 C      0
   16.1180    4.9018   -0.9870 H      0
   17.3812    4.7104   -0.0234 H      0
   17.4298    4.1597   -1.5252 H      0
   19.4146    8.6021   -6.3639 C      0
   19.6224    8.9845   -5.4857 H      0
   18.6250    9.0479   -6.7357 H      0
   20.1770    8.7325   -6.9656 H      0
   19.1329    7.1067   -6.2149 C      0
   19.9639    6.6839   -5.8534 H      0
   20.0488    7.8189   -2.8144 C      0
   19.4157    8.5057   -2.6410 H      0
   22.2686    6.8208   -2.5054 C      0
   22.9638    6.6727   -3.7151 C      0
   23.8977    5.6133   -3.7688 C      0
   24.3945    5.4786   -4.5675 H      0
   24.1060    4.7887   -2.7258 C      0
   24.7632    4.1055   -2.7871 H      0
   23.3657    4.9320   -1.5612 C      0
   23.5072    4.3328   -0.8374 H      0
   22.4169    5.9456   -1.4417 C      0
   23.8411    8.6735   -4.9257 C      0
   24.7129    8.2643   -5.1108 H      0
   23.8730    9.1323   -4.0610 H      0
   23.6271    9.3186   -5.6313 H      0
   22.7731    7.5919   -4.8867 C      0
   21.8871    8.0429   -4.7793 H      0
   22.7588    6.8489   -6.2256 C      0
   22.1227    6.1049   -6.1793 H      0
   23.6551    6.5011   -6.4155 H      0
   22.4897    7.4652   -6.9382 H      0
   22.4692    6.3039    1.0633 C      0
   22.9743    7.1328    0.9286 H      0
   23.0923    5.5588    1.1922 H      0
   21.8993    6.3940    1.8556 H      0
   21.5943    6.0324   -0.1677 C      0
   20.9582    6.7977   -0.2657 H      0
   20.7711    4.7634    0.0243 C      0
   21.3702    4.0098    0.2073 H      0
   20.2564    4.5816   -0.7895 H      0
   20.1572    4.8834    0.7790 H      0
   17.8884   13.2180    4.0423 C      0
   17.2862   14.4711    4.0271 C      0
   15.9368   14.5227    3.7353 C      0
   15.4927   15.3627    3.7459 H      0
   15.2204   13.3918    3.4314 C      0
   14.2963   13.4508    3.2196 H      0
   15.8582   12.1677    3.4365 C      0
   15.3618   11.3878    3.2179 H      0
   17.9252   10.0668    2.3170 C      0
   18.3737   10.6986    1.7172 H      0
   17.0169    9.8956    1.9917 H      0
   18.4278    9.2257    2.3405 H      0
   17.8578   10.6699    3.7480 C      0
   18.7943   10.7747    4.0832 H      0
   17.1369    9.7032    4.6674 C      0
   17.0402   10.1072    5.5548 H      0
   17.6547    8.8743    4.7403 H      0
   16.2505    9.5034    4.3007 H      0
   19.5940   13.0316    5.7975 C      0
   20.4814   12.8185    6.0610 H      0
   19.1113   13.0275    8.0487 C      0
   18.4134   12.0418    8.7781 C      0
   18.7759   11.8362   10.1027 C      0
   18.3412   11.1596   10.6087 H      0
   19.7583   12.6011   10.6924 C      0
   19.9929   12.4470   11.5998 H      0
   20.3957   13.5743    9.9883 C      0
   21.0700   14.0895   10.4153 H      0
   20.0851   13.8312    8.6651 C      0
   16.9910    9.9269    8.7457 C      0
   17.8210    9.4175    8.8547 H      0
   16.3725    9.4255    8.1744 H      0
   16.5796   10.0727    9.6233 H      0
   17.2978   11.2568    8.1079 C      0
   17.6105   11.0589    7.1789 H      0
   16.0377   12.0955    7.9671 C      0
   15.6799   12.2991    8.8565 H      0
   15.3693   11.5967    7.4525 H      0
   16.2516   12.9309    7.5019 H      0
   22.2672   14.8972    8.0304 C      0
   22.5527   14.8432    8.9667 H      0
   22.6676   15.6868    7.6116 H      0
   22.5601   14.0911    7.5542 H      0
   20.7481   15.0009    7.9666 C      0
   20.4788   14.9762    7.0040 H      0
   20.2861   13.3095    3.5140 C      0
   24.0979    8.2445    5.6116 N      0
   24.3219    9.6151    3.7647 N      0
   19.6954    6.8017   -3.4532 N      0
   21.3700    7.9607   -2.3484 N      0
   19.2873   13.1442    4.4369 N      0
   18.7075   13.2091    6.6804 N      0
   22.0525    9.9706    2.4568 S      0
   24.6582   11.4465    1.9320 S      0
   20.6698   10.3811   -1.4487 S      0
   23.4316    9.1218   -1.2527 S      0
   19.7527   13.2222    1.8530 S      0
   21.2678   11.5581    0.7122 Ag     0
   23.9800   11.3916   -0.4478 Ag     0
   23.3277   13.5310    2.0399 Ag     0
   24.7103   16.5287   -6.3568 C      0
   24.6070   16.7484   -5.4073 H      0
   24.9600   15.5849   -6.4478 H      0
   25.4122   17.0905   -6.7473 H      0
   23.4719   16.2811   -8.5116 C      0
   24.2270   16.7086   -8.9645 H      0
   23.5969   15.3093   -8.5105 H      0
   22.6402   16.5019   -8.9830 H      0
   20.1475   14.3825   -6.9433 C      0
   20.3555   15.3221   -7.1290 H      0
   20.8567   13.8128   -7.3075 H      0
   19.2929   14.1483   -7.3623 H      0
   18.9045   17.8954   -1.1215 C      0
   18.0172   17.5687   -0.8672 H      0
   19.5698   17.1928   -0.9624 H      0
   19.1293   18.6843   -0.5851 H      0
   18.0160   19.5089   -2.7891 C      0
   18.3916   20.2593   -2.2830 H      0
   17.9768   19.7435   -3.7400 H      0
   17.1127   19.3143   -2.4633 H      0
   26.2696   19.5720    7.5786 C      0
   27.0168   19.1074    8.0097 H      0
   26.4922   20.5203    7.4715 H      0
   25.4669   19.4861    8.1350 H      0
   27.9406   14.0184   -3.7510 C      0
   27.1143    9.3947   -3.0348 C      0
   26.7916    9.8852   -2.2500 H      0
   26.5459    8.6110   -3.1865 H      0
   28.0375    9.1039   -2.8812 H      0
   27.0641   10.3131   -4.2708 C      0
   26.1097   10.5641   -4.4338 H      0
   27.5761    9.5789   -5.4987 C      0
   28.5062    9.3069   -5.3523 H      0
   27.0248    8.7847   -5.6582 H      0
   27.5281   10.1718   -6.2777 H      0
   24.9029    9.7577   -8.5618 C      0
   25.8833    9.7451   -8.5299 H      0
   24.5509    9.0024   -8.0459 H      0
   24.6065    9.6841   -9.4926 H      0
   21.4676   15.7791   -2.7698 C      0
   23.3128   16.9668    1.7299 C      0
   23.2898   12.4651   -4.0302 S      0
   21.9065   18.7265   -6.3031 C      0
   23.0271   18.2436   -6.9874 C      0
   23.8810   19.1889   -7.5750 C      0
   24.6631   18.8933   -8.0260 H      0
   23.6058   20.5475   -7.5107 C      0
   24.2008   21.1746   -7.9028 H      0
   22.4631   20.9775   -6.8750 C      0
   22.2685   21.9064   -6.8561 H      0
   21.5885   20.0917   -6.2605 C      0
   23.3887   16.7802   -7.0867 C      0
   22.6765   16.2565   -6.6194 H      0
   20.8462   21.1990   -4.1760 C      0
   21.3967   21.9937   -4.3438 H      0
   20.0606   21.4535   -3.6478 H      0
   21.3720   20.5368   -3.6820 H      0
   20.3930   20.6017   -5.5113 C      0
   19.8148   19.8129   -5.3021 H      0
   19.5446   21.5874   -6.3107 C      0
   19.2708   21.1718   -7.1552 H      0
   18.7485   21.8280   -5.7923 H      0
   20.0692   22.3930   -6.4978 H      0
   21.5176   17.3601   -4.5641 C      0
   22.3849   17.6377   -4.2933 H      0
   19.4036   16.2152   -4.0484 C      0
   19.0414   15.1260   -4.8325 C      0
   17.6740   14.9337   -5.0281 C      0
   17.3796   14.2032   -5.5591 H      0
   16.7579   15.7614   -4.4800 C      0
   15.8338   15.5953   -4.6247 H      0
   17.1362   16.8347   -3.7191 C      0
   16.4721   17.4053   -3.3509 H      0
   18.4760   17.1005   -3.4795 C      0
   19.7158   12.6965   -5.1532 C      0
   18.8961   12.4459   -5.6279 H      0
   20.4550   12.1279   -5.4549 H      0
   19.5847   12.5772   -4.1893 H      0
   20.0500   14.1734   -5.4475 C      0
   20.9454   14.3726   -5.0494 H      0
   18.9054   18.2702   -2.6037 C      0
   19.8394   18.5200   -2.8590 H      0
   26.8202   19.3309    3.8422 C      0
   27.8041   19.5918    2.8727 C      0
   29.1245   19.6541    3.3139 C      0
   29.8181   19.8192    2.6861 H      0
   29.4450   19.4805    4.6446 C      0
   30.3547   19.4937    4.9177 H      0
   28.4549   19.2887    5.5762 C      0
   28.6912   19.2046    6.4924 H      0
   27.1143   19.2144    5.2125 C      0
   27.9431   18.7046    0.5263 C      0
   28.9183   18.6240    0.5790 H      0
   27.5295   17.8671    0.8231 H      0
   27.6801   18.8885   -0.3998 H      0
   27.4795   19.8433    1.4204 C      0
   26.4840   19.8956    1.3427 H      0
   28.0445   21.1852    0.9462 C      0
   29.0232   21.1605    0.9870 H      0
   27.7599   21.3518    0.0234 H      0
   27.7114   21.9025    1.5252 H      0
   25.7265   17.4601    6.3639 C      0
   25.5188   17.0777    5.4857 H      0
   26.5161   17.0144    6.7357 H      0
   24.9641   17.3298    6.9656 H      0
   26.0082   18.9556    6.2149 C      0
   25.1772   19.3784    5.8534 H      0
   25.0923   18.2433    2.8144 C      0
   25.7254   17.5566    2.6410 H      0
   22.8726   19.2415    2.5054 C      0
   22.1774   19.3895    3.7151 C      0
   21.2434   20.4490    3.7688 C      0
   20.7467   20.5837    4.5675 H      0
   21.0352   21.2736    2.7258 C      0
   20.3780   21.9568    2.7871 H      0
   21.7755   21.1302    1.5612 C      0
   21.6339   21.7295    0.8374 H      0
   22.7242   20.1167    1.4417 C      0
   21.3000   17.3887    4.9257 C      0
   20.4283   17.7980    5.1108 H      0
   21.2681   16.9299    4.0610 H      0
   21.5140   16.7437    5.6313 H      0
   22.3680   18.4703    4.8867 C      0
   23.2540   18.0193    4.7793 H      0
   22.3823   19.2134    6.2256 C      0
   23.0184   19.9574    6.1793 H      0
   21.4860   19.5612    6.4155 H      0
   22.6515   18.5971    6.9382 H      0
   22.6720   19.7583   -1.0633 C      0
   22.1668   18.9294   -0.9286 H      0
   22.0488   20.5035   -1.1922 H      0
   23.2419   19.6682   -1.8556 H      0
   23.5468   20.0299    0.1677 C      0
   24.1830   19.2646    0.2657 H      0
   24.3701   21.2989   -0.0243 C      0
   23.7710   22.0524   -0.2073 H      0
   24.8848   21.4806    0.7895 H      0
   24.9839   21.1789   -0.7790 H      0
   27.2528   12.8443   -4.0423 C      0
   27.8549   11.5912   -4.0271 C      0
   29.2044   11.5396   -3.7353 C      0
   29.6485   10.6996   -3.7459 H      0
   29.9208   12.6704   -3.4314 C      0
   30.8448   12.6114   -3.2196 H      0
   29.2829   13.8946   -3.4365 C      0
   29.7793   14.6745   -3.2179 H      0
   27.2159   15.9954   -2.3170 C      0
   26.7674   15.3636   -1.7172 H      0
   28.1242   16.1666   -1.9917 H      0
   26.7133   16.8366   -2.3405 H      0
   27.2833   15.3924   -3.7480 C      0
   26.3469   15.2876   -4.0832 H      0
   28.0042   16.3590   -4.6674 C      0
   28.1009   15.9551   -5.5548 H      0
   27.4864   17.1880   -4.7403 H      0
   28.8907   16.5588   -4.3007 H      0
   25.5472   13.0306   -5.7975 C      0
   24.6597   13.2438   -6.0610 H      0
   26.0299   13.0348   -8.0487 C      0
   26.7278   14.0205   -8.7781 C      0
   26.3653   14.2261  -10.1027 C      0
   26.7999   14.9027  -10.6087 H      0
   25.3829   13.4612  -10.6924 C      0
   25.1483   13.6152  -11.5998 H      0
   24.7455   12.4880   -9.9883 C      0
   24.0712   11.9727  -10.4153 H      0
   25.0560   12.2310   -8.6651 C      0
   28.1502   16.1354   -8.7457 C      0
   27.3202   16.6447   -8.8547 H      0
   28.7687   16.6368   -8.1744 H      0
   28.5616   15.9896   -9.6233 H      0
   27.8434   14.8054   -8.1079 C      0
   27.5307   15.0034   -7.1789 H      0
   29.1034   13.9668   -7.9671 C      0
   29.4612   13.7631   -8.8565 H      0
   29.7719   14.4655   -7.4525 H      0
   28.8895   13.1313   -7.5019 H      0
   22.8739   11.1651   -8.0304 C      0
   22.5885   11.2190   -8.9667 H      0
   22.4735   10.3755   -7.6116 H      0
   22.5810   11.9711   -7.5542 H      0
   24.3931   11.0613   -7.9666 C      0
   24.6624   11.0861   -7.0040 H      0
   24.8550   12.7528   -3.5140 C      0
   21.0433   17.8177   -5.6116 N      0
   20.8192   16.4471   -3.7647 N      0
   25.4458   19.2605    3.4532 N      0
   23.7712   18.1015    2.3484 N      0
   25.8538   12.9180   -4.4369 N      0
   26.4336   12.8531   -6.6804 N      0
   23.0886   16.0916   -2.4568 S      0
   20.4829   14.6157   -1.9320 S      0
   24.4713   15.6811    1.4487 S      0
   21.7096   16.9405    1.2527 S      0
   25.3884   12.8401   -1.8530 S      0
   23.8733   14.5042   -0.7122 Ag     0
   21.1611   14.6707    0.4478 Ag     0
   21.8134   12.5313   -2.0399 Ag     0
  1  2  1
  1  3  1
  1  4  1
  1 52  1
  5  6  1
  5  7  1
  5  8  1
  5 52  1
  9 10  1
  9 11  1
  9 12  1
  9 79  1
 13 14  1
 13 15  1
 13 16  1
 13 81  1
 17 18  1
 17 19  1
 17 20  1
 17 81  1
 21 22  1
 21 23  1
 21 24  1
 21106  1
 25139  1
 25145  1
 25151  1
 26 27  1
 26 28  1
 26 29  1
 26 30  1
 30 31  1
 30 32  1
 30140  1
 32 33  1
 32 34  1
 32 35  1
 36 37  1
 36 38  1
 36 39  1
 36182  1
 40186  1
 40191  1
 40192  1
 41188  1
 41193  1
 41194  1
 42184  1
 42198  1
 43 44  1
 43 51  1
 43185  1
 44 45  1
 44 52  1
 45 46  1
 45 47  1
 47 48  1
 47 49  1
 49 50  1
 49 51  1
 51 58  1
 52 53  1
 54 55  1
 54 56  1
 54 57  1
 54 58  1
 58 59  1
 58 60  1
 60 61  1
 60 62  1
 60 63  1
 64 65  1
 64185  1
 64186  1
 66 67  1
 66 74  1
 66186  1
 67 68  1
 67 79  1
 68 69  1
 68 70  1
 70 71  1
 70 72  1
 72 73  1
 72 74  1
 74 81  1
 75 76  1
 75 77  1
 75 78  1
 75 79  1
 79 80  1
 81 82  1
 83 84  1
 83 91  1
 83187  1
 84 85  1
 84 96  1
 85 86  1
 85 87  1
 87 88  1
 87 89  1
 89 90  1
 89 91  1
 91106  1
 92 93  1
 92 94  1
 92 95  1
 92 96  1
 96 97  1
 96 98  1
 98 99  1
 98100  1
 98101  1
102103  1
102104  1
102105  1
102106  1
106107  1
108109  1
108187  1
108188  1
110111  1
110118  1
110188  1
111112  1
111123  1
112113  1
112114  1
114115  1
114116  1
116117  1
116118  1
118133  1
119120  1
119121  1
119122  1
119123  1
123124  1
123125  1
125126  1
125127  1
125128  1
129130  1
129131  1
129132  1
129133  1
133134  1
133135  1
135136  1
135137  1
135138  1
139140  1
139189  1
140141  1
141142  1
141143  1
143144  1
143145  1
145146  1
147148  1
147149  1
147150  1
147151  1
151152  1
151153  1
153154  1
153155  1
153156  1
157158  1
157189  1
157190  1
159160  1
159167  1
159190  1
160161  1
160172  1
161162  1
161163  1
163164  1
163165  1
165166  1
165167  1
167182  1
168169  1
168170  1
168171  1
168172  1
172173  1
172174  1
174175  1
174176  1
174177  1
178179  1
178180  1
178181  1
178182  1
182183  1
184189  1
184195  1
191196  1
192197  1
192198  1
193196  1
193396  1
194197  1
195196  1
195395  1
196197  1
196198  1
196395  1
196396  1
197393  1
197394  1
197396  1
198391  1
198394  1
198395  1
199200  1
199201  1
199202  1
199250  1
203204  1
203205  1
203206  1
203250  1
207208  1
207209  1
207210  1
207277  1
211212  1
211213  1
211214  1
211279  1
215216  1
215217  1
215218  1
215279  1
219220  1
219221  1
219222  1
219304  1
223337  1
223343  1
223349  1
224225  1
224226  1
224227  1
224228  1
228229  1
228230  1
228338  1
230231  1
230232  1
230233  1
234235  1
234236  1
234237  1
234380  1
238384  1
238389  1
238390  1
239386  1
239391  1
239392  1
240382  1
240396  1
241242  1
241249  1
241383  1
242243  1
242250  1
243244  1
243245  1
245246  1
245247  1
247248  1
247249  1
249256  1
250251  1
252253  1
252254  1
252255  1
252256  1
256257  1
256258  1
258259  1
258260  1
258261  1
262263  1
262383  1
262384  1
264265  1
264272  1
264384  1
265266  1
265277  1
266267  1
266268  1
268269  1
268270  1
270271  1
270272  1
272279  1
273274  1
273275  1
273276  1
273277  1
277278  1
279280  1
281282  1
281289  1
281385  1
282283  1
282294  1
283284  1
283285  1
285286  1
285287  1
287288  1
287289  1
289304  1
290291  1
290292  1
290293  1
290294  1
294295  1
294296  1
296297  1
296298  1
296299  1
300301  1
300302  1
300303  1
300304  1
304305  1
306307  1
306385  1
306386  1
308309  1
308316  1
308386  1
309310  1
309321  1
310311  1
310312  1
312313  1
312314  1
314315  1
314316  1
316331  1
317318  1
317319  1
317320  1
317321  1
321322  1
321323  1
323324  1
323325  1
323326  1
327328  1
327329  1
327330  1
327331  1
331332  1
331333  1
333334  1
333335  1
333336  1
337338  1
337387  1
338339  1
339340  1
339341  1
341342  1
341343  1
343344  1
345346  1
345347  1
345348  1
345349  1
349350  1
349351  1
351352  1
351353  1
351354  1
355356  1
355387  1
355388  1
357358  1
357365  1
357388  1
358359  1
358370  1
359360  1
359361  1
361362  1
361363  1
363364  1
363365  1
365380  1
366367  1
366368  1
366369  1
366370  1
370371  1
370372  1
372373  1
372374  1
372375  1
376377  1
376378  1
376379  1
376380  1
380381  1
382387  1
382393  1
389394  1
390395  1
390396  1
391394  1
392395  1
393394  1
394395  1
394396  1
M  END
>  <MOL_ID>
molbank-2022-M1327-s002-mod

>  <DOI>
10.3390/M1327

$$$$

File : molbank-2022-M1326-s002.mol

 10 10  0  0  0  0  0  0  0  0999 V2000
   -1.2535   -0.2628    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2535   -1.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4689   -1.3428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0160   -0.6753    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4689   -0.0079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8410   -0.6753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2535   -1.3898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2140    0.7767    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.5930    0.9483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7660    1.3898    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  8  9  2  0
  8 10  1  0
  5  8  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  1  2  0
  4  6  1  0
  6  7  2  0
M  CHG  2   8   1  10  -1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3   8   9  10
M  SBL   1  1   3
M  SMT   1 NO2
M  SBV   1   3   -0.2549   -0.7846
M  END
>  <MOL_ID>
molbank-2022-M1326-s002

>  <DOI>
10.3390/M1326

$$$$

File : molbank-2022-M1326-s002-mod.mol

 10 10  0  0  0  0  0  0  0  0999 V2000
    0.6463    3.4506    0.0139 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6949    3.4661    0.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1305    2.1920    0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0169    1.3917    0.0097 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0646    2.2144    0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1305   -0.6787    0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4798    1.7812   -0.0120 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.7533    0.5943   -0.0210 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3709    2.6115   -0.0161 O   0  5  0  0  0  0  0  0  0  0  0  0
  8  9  2  0
  8 10  1  0
  5  8  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  1  2  0
  4  6  1  0
  6  7  2  0
M  CHG  2   8   1  10  -1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3   8   9  10
M  SBL   1  1   3
M  SMT   1 NO2
M  SBV   1   3   -0.2549   -0.7846
M  END
>  <MOL_ID>
molbank-2022-M1326-s002-mod

>  <DOI>
10.3390/M1326

$$$$

File : molbank-2022-M1324-s002.mol

 18 19  0  0  0  0  0  0  0  0999 V2000
   -1.2128    1.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9273    0.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9273   -0.0351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2128   -0.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4983   -0.0351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4983    0.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2863   -0.2900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7712    0.3774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2863    1.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9273    1.2173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4423    1.8848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6219    1.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7779    2.6384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5395   -1.0692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3464   -1.2407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0126   -1.6823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6014   -2.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0494   -2.6384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9  6  1  0
 10 11  1  0
 11 12  1  0
 12  9  1  0
 11 13  2  0
  7 14  1  0
 14 15  1  0
 14 16  2  0
 15 17  1  0
 17 18  1  0
M  END
>  <MOL_ID>
molbank-2022-M1324-s002

>  <DOI>
10.3390/M1324

$$$$

File : molbank-2022-M1324-s002-mod.mol

 18 19  0  0  0  0  0  0  0  0999 V2000
   -2.7722    0.3381    2.5623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5083   -0.4240    3.4261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5184   -1.2488    2.9522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8029   -1.3074    1.6045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0632   -0.5445    0.7091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0384    0.2867    1.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0918   -0.3970   -0.6655 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1261    0.5005   -1.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4616    0.9495    0.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1435    1.8983    0.0013 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0144    1.2086    0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3296    1.9443    0.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9377   -1.0364   -1.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8742   -0.8140   -2.8232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7574   -1.8134   -1.0505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8160   -1.5373   -3.6588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5936   -1.1577   -5.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9  6  1  0
 10 11  1  0
 11 12  1  0
 12  9  1  0
 11 13  2  0
  7 14  1  0
 14 15  1  0
 14 16  2  0
 15 17  1  0
 17 18  1  0
M  END
>  <MOL_ID>
molbank-2022-M1324-s002-mod

>  <DOI>
10.3390/M1324

$$$$

File : molbank-2022-M1323-s002.mol

 24 27  0  0  0  0  0  0  0  0  1 V2000
   10.3337   -8.8213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3337  -10.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1817   -8.1563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1817  -10.8163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0300   -8.8213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0300  -10.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4854   -8.1563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6372   -8.8214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4854  -10.8162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6371  -10.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7889   -8.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9405   -8.8217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7887  -10.8163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9404  -10.1515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4856   -6.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6375   -6.1616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7891   -6.8267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9410   -6.1618    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   11.4853  -12.1462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8781  -10.8163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7263  -10.1512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5745  -10.8162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4227  -10.1512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5745  -12.1462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  1  1  0  0  0  0
  2  1  1  0  0  0  0
  9  2  1  0  0  0  0
 10  9  1  0  0  0  0
 10  8  1  0  0  0  0
 12 11  1  0  0  0  0
 13 10  2  0  0  0  0
 14 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15  7  2  0  0  0  0
  8  7  1  0  0  0  0
 16 15  1  0  0  0  0
 11  8  2  0  0  0  0
 17 16  2  0  0  0  0
 17 11  1  0  0  0  0
 17 18  1  0  0  0  0
  9 19  2  0  0  0  0
  6 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2022-M1323-s002

>  <DOI>
10.3390/M1323

$$$$

File : molbank-2022-M1323-s002-mod.mol

 24 27  0  0  0  0  0  0  0  0  1 V2000
    2.4752    1.4843   -0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2608    2.1995    0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6866    2.1781   -0.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2756    3.5930    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6943    3.5535   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4921    4.2694    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4618    0.0105   -0.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2377   -0.6898   -0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0179    1.4672    0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2440   -2.1047   -0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0229   -2.8005   -0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1844   -0.7296    0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1583   -2.1169    0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6549   -0.7032   -0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6460   -2.0904   -0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4730   -2.7893   -0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5004   -4.6801   -0.0441 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0753    2.0706    0.0184 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5126    5.6405    0.0096 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3273    6.2753    0.8031 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3476    7.6431    0.8107 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4531    8.3939   -0.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2640    8.3571    1.7033 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  1  1  0  0  0  0
  2  1  1  0  0  0  0
  9  2  1  0  0  0  0
 10  9  1  0  0  0  0
 10  8  1  0  0  0  0
 12 11  1  0  0  0  0
 13 10  2  0  0  0  0
 14 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15  7  2  0  0  0  0
  8  7  1  0  0  0  0
 16 15  1  0  0  0  0
 11  8  2  0  0  0  0
 17 16  2  0  0  0  0
 17 11  1  0  0  0  0
 17 18  1  0  0  0  0
  9 19  2  0  0  0  0
  6 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2022-M1323-s002-mod

>  <DOI>
10.3390/M1323

$$$$

File : molbank-2022-M1322-s003.mol

 18 19  0  0  0  0  0  0  0  0999 V2000
   -1.0101   -0.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0101   -0.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7246   -1.2590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4390   -0.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4390   -0.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7246    0.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2956    0.3910    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1169   -0.3235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7081    1.1055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4189    0.8035    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0265   -0.6010    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4390    0.1135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8870    0.7266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1333    0.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2196   -0.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6065   -0.9815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0066   -1.5335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0585    1.5335    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  7  8  2  0
  7  9  2  0
  7 10  1  0
  1  7  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 11 15  1  0
 16 17  3  0
 15 16  1  0
 13 18  1  0
 10 14  1  0
M  END
>  <MOL_ID>
molbank-2022-M1322-s003

>  <DOI>
10.3390/M1322

$$$$

File : molbank-2022-M1322-s003-mod.mol

 18 19  0  0  0  0  0  0  0  0999 V2000
   -1.2190    1.7506    0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0126    1.0758    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1750    1.7832    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1563    3.1654    0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0501    3.8402    0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2377    3.1328    0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7328    0.8490    0.0197 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7196    1.7203   -0.5154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4407   -0.4271   -0.5331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2449    0.5279    1.9785 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0777    4.4392    3.3901 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4793    3.6806    2.8086 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1480    2.4938    2.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8271    2.1070    2.5000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9996    3.0722    3.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5922    2.9840    3.3073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4757    2.9140    3.5049 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3383    1.4206    1.7285 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  7  8  2  0
  7  9  2  0
  7 10  1  0
  1  7  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 11 15  1  0
 16 17  3  0
 15 16  1  0
 13 18  1  0
 10 14  1  0
M  END
>  <MOL_ID>
molbank-2022-M1322-s003-mod

>  <DOI>
10.3390/M1322

$$$$

File : molbank-2022-M1322-s002.mol

 18 19  0  0  0  0  0  0  0  0999 V2000
    1.4174   -0.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7029   -0.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1319   -0.8410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0116   -0.4285    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4241    0.2859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4009   -1.1430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7260   -0.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7260   -1.6660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4405   -2.0785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1550   -1.6660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1550   -0.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4405   -0.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0355    1.2939    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2904    2.0785    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1154    2.0785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3704    1.2939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7029    0.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1550    1.0390    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  3  0
  4  5  2  0
  4  6  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
  7 12  2  0
  4  7  1  0
  2  4  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 13 17  1  0
 16 18  1  0
  2 17  2  0
M  END
>  <MOL_ID>
molbank-2022-M1322-s002

>  <DOI>
10.3390/M1322

$$$$

File : molbank-2022-M1322-s002-mod.mol

 18 19  0  0  0  0  0  0  0  0999 V2000
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0173    1.4278    0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0175   -1.1399   -0.0042 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4964    2.3295    0.0003 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2932    1.7649   -1.0320 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1442    3.7054    0.0458 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3230    1.9771    1.5159 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1976    0.9094    1.5943 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8464    0.6332    2.7832 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6207    1.4247    3.8939 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7457    2.4921    3.8157 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1013    2.7717    2.6251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4695    3.8717    0.0295 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5385    3.7413    0.0382 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6062    2.1813    0.0306 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5119    1.5416    0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2376    2.1104    0.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6066   -0.1917    0.0004 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  3  0
  4  5  2  0
  4  6  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
  7 12  2  0
  4  7  1  0
  2  4  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 13 17  1  0
 16 18  1  0
  2 17  2  0
M  END
>  <MOL_ID>
molbank-2022-M1322-s002-mod

>  <DOI>
10.3390/M1322

$$$$

File : molbank-2022-M1321-s003.mol

 16 17  0  0  0  0  0  0  0  0999 V2000
    0.7145    1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
  9 14  2  0
  8  9  1  0
  5  8  1  0
 15 16  1  0
  3 15  1  0
M  END
>  <MOL_ID>
molbank-2022-M1321-s003

>  <DOI>
10.3390/M1321

$$$$

File : molbank-2022-M1321-s003-mod.mol

 16 17  0  0  0  0  0  0  0  0999 V2000
   -4.1839    5.3635   -0.1930 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5258    6.8884   -0.3343 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5240    7.7405   -0.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1897    7.3209   -0.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7909    5.9782   -0.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6639    4.9923   -0.0739 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3170    8.1783   -0.2377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0740    5.6045    0.0308 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0499    3.8427    0.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0499    3.1540   -1.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0314    1.7733   -1.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0129    1.0758    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0182    1.7579    1.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0313    3.1387    1.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7887    9.0664   -0.4638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1618    9.4463   -0.5750 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
  9 14  2  0
  8  9  1  0
  5  8  1  0
 15 16  1  0
  3 15  1  0
M  END
>  <MOL_ID>
molbank-2022-M1321-s003-mod

>  <DOI>
10.3390/M1321

$$$$

File : molbank-2022-M1321-s002.mol

 18 20  0  0  0  0  0  0  0  0999 V2000
    0.9367   -1.4842    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5242   -0.7697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9367   -0.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7617   -0.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1742   -0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7617   -1.4842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1742    0.6592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9992   -0.7697    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5242    0.6592    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7857    1.3266    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3008    0.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7857   -0.0082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5703    0.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5703    1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2848    1.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9992    1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9992    0.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2848   -0.1658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  2  0
  5  8  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 10 14  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 13  2  0
 15 14  2  0
  9 11  1  0
  3  9  1  0
M  END
>  <MOL_ID>
molbank-2022-M1321-s002

>  <DOI>
10.3390/M1321

$$$$

File : molbank-2022-M1321-s002-mod.mol

 18 20  0  0  0  0  0  0  0  0999 V2000
   -0.9066   -4.8872   -0.0148 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4848   -4.1615   -0.0238 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5641   -4.9146   -0.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4889   -6.3213   -0.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2919   -7.0463   -0.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8803   -6.4562   -0.0239 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5380   -6.9499   -0.0686 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3595   -8.7810   -0.0486 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1475   -4.1417   -0.0493 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7716   -1.0851   -0.0391 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6613   -2.4482   -0.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4408   -2.0327   -0.0222 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2281   -0.7021   -0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4144    0.0383   -0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3764    1.4300   -0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1674    2.0902    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0165    1.3681    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  2  0
  5  8  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 10 14  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 13  2  0
 15 14  2  0
  9 11  1  0
  3  9  1  0
M  END
>  <MOL_ID>
molbank-2022-M1321-s002-mod

>  <DOI>
10.3390/M1321

$$$$

File : molbank-2022-M1320-s004.mol

 13 16  0  0  0  0  0  0  0  0999 V2000
   -1.3249   -0.6257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5282   -0.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2686   -0.6257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6822    0.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9112    0.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1145    0.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5267    1.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3161    0.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0655   -0.4726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7799    0.0781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2790   -1.2695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5942    1.2695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7799    0.3276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  1  5  1  0
  5  6  1  0
  4  6  1  0
  6  7  1  0
  2  7  1  0
  9 10  1  0
  8 10  1  0
  8  4  1  0
  9  3  1  0
  9 11  2  0
  8 12  2  0
 13  1  1  0
 13  5  1  0
M  END
>  <MOL_ID>
molbank-2022-M1320-s004

>  <DOI>
10.3390/M1320

$$$$

File : molbank-2022-M1320-s004-mod.mol

 13 16  0  0  0  0  0  0  0  0999 V2000
    3.2293   -1.6180    1.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7431   -1.1603    1.3566 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4345   -0.4879   -0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2563    0.8326   -0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0452   -0.3053    1.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9749    0.8217    1.3890 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8965    0.1035    2.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1899    1.9044    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0160    1.3312    0.0094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9746   -0.7152    0.0073 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3969    3.0947    0.0045 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9709   -1.1501    0.1156 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  1  5  1  0
  5  6  1  0
  4  6  1  0
  6  7  1  0
  2  7  1  0
  9 10  1  0
  8 10  1  0
  8  4  1  0
  9  3  1  0
  9 11  2  0
  8 12  2  0
 13  1  1  0
 13  5  1  0
M  END
>  <MOL_ID>
molbank-2022-M1320-s004-mod

>  <DOI>
10.3390/M1320

$$$$

File : molbank-2022-M1320-s003.mol

 17 20  0  0  0  0  0  0  0  0999 V2000
   -2.8165   -0.5637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0198   -0.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2231   -0.5637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8094    0.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4029    0.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6062    0.3642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0184    1.0779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1548    0.5390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3341   -0.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2883    0.1401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1206   -1.2535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2577    1.2535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0027    0.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7172    0.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4317    0.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1462    0.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1462    0.4550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  1  5  1  0
  5  6  1  0
  4  6  1  0
  6  7  1  0
  2  7  1  0
  9 10  1  0
  8 10  1  0
  8  4  1  0
  9  3  1  0
  9 11  2  0
  8 12  2  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 17  1  1  0
 17  5  1  0
M  END
>  <MOL_ID>
molbank-2022-M1320-s003

>  <DOI>
10.3390/M1320

$$$$

File : molbank-2022-M1320-s003-mod.mol

 17 20  0  0  0  0  0  0  0  0999 V2000
    2.5365    4.3485   -1.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9947    4.1319   -1.3678 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6063    3.5322    0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2077    2.0981    0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1330    2.9226   -1.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8953    1.9790   -1.3916 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9300    2.8499   -2.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0144    1.2081    0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8850    3.2837    0.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1168    1.9660    0.0175 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7383    4.1447    0.0408 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4678    1.3994    0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9327    1.1932    1.4620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3436    0.6014    1.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8085    0.3952    2.9066 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3238    3.8524   -2.3677 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  1  5  1  0
  5  6  1  0
  4  6  1  0
  6  7  1  0
  2  7  1  0
  9 10  1  0
  8 10  1  0
  8  4  1  0
  9  3  1  0
  9 11  2  0
  8 12  2  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 17  1  1  0
 17  5  1  0
M  END
>  <MOL_ID>
molbank-2022-M1320-s003-mod

>  <DOI>
10.3390/M1320

$$$$

File : molbank-2022-M1320-s002.mol

 16 18  0  0  0  0  0  0  0  0999 V2000
   -2.9814   -0.5637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1846   -0.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3879   -0.5637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9742    0.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5677    0.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7710    0.3642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1832    1.0779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3196    0.5390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5449   -0.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1235    0.1401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3314   -1.2535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0929    1.2535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8379    0.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5524    0.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2669    0.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9814    0.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  1  5  2  0
  5  6  1  0
  4  6  1  0
  6  7  1  0
  2  7  1  0
  9 10  1  0
  8 10  1  0
  8  4  1  0
  9  3  1  0
  9 11  2  0
  8 12  2  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
M  END
>  <MOL_ID>
molbank-2022-M1320-s002

>  <DOI>
10.3390/M1320

$$$$

File : molbank-2022-M1320-s002-mod.mol

 16 18  0  0  0  0  0  0  0  0999 V2000
    1.4878    0.1601   -2.4018 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7388   -0.9884   -1.4171 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5226   -0.3408   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2013    0.4457   -2.3891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4937   -0.4928   -1.3952 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3901   -1.7801   -1.5782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0184    1.5074    0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1790    1.0210   -0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2366    1.9703    0.0008 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3745    1.2216   -0.0231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0176    2.1938    0.0190 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5533    3.4007    0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6770    3.8918    1.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0077    5.3856    1.4524 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1314    5.8767    2.8962 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  1  5  2  0
  5  6  1  0
  4  6  1  0
  6  7  1  0
  2  7  1  0
  9 10  1  0
  8 10  1  0
  8  4  1  0
  9  3  1  0
  9 11  2  0
  8 12  2  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
M  END
>  <MOL_ID>
molbank-2022-M1320-s002-mod

>  <DOI>
10.3390/M1320

$$$$

File : molbank-2022-M1319-s002.mol

 27 29  0  0  0  0  0  0  0  0999 V2000
   -3.9284    2.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284    1.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2141    1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4999    1.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4999    2.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2141    2.6804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7856    2.6804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0714    2.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571    2.6804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0714    1.4433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571    1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571    1.4433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0714   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571   -1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0714   -1.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7856   -1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7856   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0714    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4999   -1.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4999   -2.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2141   -2.6804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9284   -2.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9284   -1.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2141   -1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0714   -2.2680    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 14  1  0
 18 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 17 27  1  0
M  END
>  <MOL_ID>
molbank-2022-M1319-s002

>  <DOI>
10.3390/M1319

$$$$

File : molbank-2022-M1319-s002-mod.mol

 27 29  0  0  0  0  0  0  0  0999 V2000
    4.9997   -5.8681   -1.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3234   -5.6554   -0.7468 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6861   -5.5213    0.5804 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7250   -5.6000    1.5708 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4012   -5.8126    1.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0394   -5.9519   -0.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3535   -5.8988    2.3139 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7922   -4.5030    2.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8204   -4.5702    3.7721 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0860   -4.0149    1.4052 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9483   -2.6900    1.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4089   -1.9018    1.9987 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2218   -2.1879   -0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2075   -0.6810   -0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9365   -2.6842   -1.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0167    1.3786    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1843    2.0890    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3949    1.3994   -0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4006    0.0195   -0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1721    3.5726    0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9499    4.2732    0.9298 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9352    5.6533    0.9325 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1503    6.3409    0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3766    5.6505   -0.8909 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3874    4.2705   -0.9058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1947    2.0399    0.0188 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 14  1  0
 18 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 17 27  1  0
M  END
>  <MOL_ID>
molbank-2022-M1319-s002-mod

>  <DOI>
10.3390/M1319

$$$$

File : molbank-2022-M1317-s002.mol

 30 34  0  0  0  0  0  0  0  0999 V2000
   -1.6533    0.2125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6533   -0.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9413   -1.0207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2293   -0.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2293    0.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9413    0.6236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5526   -0.8637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0358   -0.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5526    0.4666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2624   -0.9888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0841   -1.0175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3653   -0.2450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7174    0.2612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8829    1.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7563   -1.6367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7461    1.0828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9413    1.4457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3653   -1.0207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3653    0.6236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9413   -1.8428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6870    1.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9411    2.4359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3910    3.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5868    2.8759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3328    2.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0578   -1.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5640   -2.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2560   -2.9324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5581   -3.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0643   -2.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13  8  1  0
  9 14  1  0
 10 15  1  0
 13 16  2  0
  6 17  2  0
  2 18  2  0
  1 19  1  0
  3 20  1  0
 14 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 14  1  0
 15 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 15  1  0
M  END
>  <MOL_ID>
molbank-2022-M1317-s002

>  <DOI>
10.3390/M1317

$$$$

File : molbank-2022-M1317-s002-mod.mol

 30 34  0  0  0  0  0  0  0  0999 V2000
   -1.2021   -1.9529    0.0602 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0437   -2.3514   -0.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0390   -1.4650   -0.4282 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8102   -0.1145   -0.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4488    0.2982    0.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4739   -0.6401    0.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6634    0.9292   -0.4303 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0909    2.0782    0.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4180    1.8126    0.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4556    3.3626   -0.5194 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0305    4.0732    0.4022 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1191    3.5673    1.4905 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5980    2.3250    1.5746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0589    2.4535   -1.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2148    3.7297   -1.9288 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5494    1.5896    2.5369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6008   -0.2747    0.5012 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2738   -3.5379   -0.3877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2647   -2.9457    0.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3814   -1.9404   -0.7720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1256    1.7645   -2.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7134    2.3525   -3.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2355    3.6291   -3.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1692    4.3180   -2.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5852    3.7283   -0.9612 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8852    5.0442   -2.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6619    5.3804   -3.5838 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7634    4.4183   -4.5729 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0891    3.1137   -4.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3211    2.7651   -2.9326 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13  8  1  0
  9 14  1  0
 10 15  1  0
 13 16  2  0
  6 17  2  0
  2 18  2  0
  1 19  1  0
  3 20  1  0
 14 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 14  1  0
 15 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 15  1  0
M  END
>  <MOL_ID>
molbank-2022-M1317-s002-mod

>  <DOI>
10.3390/M1317

$$$$

File : molbank-2022-M1316-s002.mol

 20 21  0  0  0  0  0  0  0  0999 V2000
   -3.9201   -0.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9201   -1.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2057   -1.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4912   -1.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4912   -0.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2057    0.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7792    0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7792    0.8236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0672   -0.4096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3552    0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568   -0.4096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3552    0.8236    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0688    0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7832   -0.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4977    0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4977    0.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7832    1.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0688    0.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2097    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9201    1.6471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 16 19  1  0
 19 20  3  0
M  END
>  <MOL_ID>
molbank-2022-M1316-s002

>  <DOI>
10.3390/M1316

$$$$

File : molbank-2022-M1316-s002-mod.mol

 20 21  0  0  0  0  0  0  0  0999 V2000
    0.0056    3.9855    0.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1731    3.3159    0.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1609    1.9548    0.8339 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0298    1.2584    0.8183 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2228    1.9279    0.5398 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2026    3.3002    0.2840 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5014    1.1874    0.5164 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5160   -0.0071    0.7398 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6514    1.8367    0.2472 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8175    1.1613    0.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9675    1.8106   -0.0433 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8380   -0.5214    0.5407 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1858    1.1379    0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1631    1.3380   -0.9221 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3674    0.6764   -0.8350 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6073   -0.1976    0.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6230   -0.3965    1.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4232    0.2729    1.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8588   -0.8872    0.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8517   -1.4342    0.3981 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 16 19  1  0
 19 20  3  0
M  END
>  <MOL_ID>
molbank-2022-M1316-s002-mod

>  <DOI>
10.3390/M1316

$$$$

File : molbank-2022-M1315-s002.mol

 25 28  0  0  0  0  0  0  0  0999 V2000
    0.4325   -0.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2427   -0.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0010    0.7251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8244    0.7389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0923   -0.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4965    1.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0230   -0.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1812   -1.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9616   -1.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5837   -0.8673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4254   -0.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6451    0.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3663    1.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1760    1.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4438    0.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9019   -0.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2535    0.2643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5213   -0.5160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9795   -1.1381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1698   -0.9799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3641   -1.1357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5213   -1.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3155    1.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6379    0.5291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8093    1.9427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 21 22  1  0
 10 21  1  0
 23 24  2  0
 23 25  1  0
  6 23  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  3  6  1  0
  2  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  4 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16  5  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 16  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  21  22
M  SBL   1  1   2
M  SMT   1 OCH3
M  SBV   1   2    0.7805    0.2684
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  3  23  24  25
M  SBL   2  1   5
M  SMT   2 CO2H
M  SBV   2   5    0.8191    0.0993
M  END
>  <MOL_ID>
molbank-2022-M1315-s002

>  <DOI>
10.3390/M1315

$$$$

File : molbank-2022-M1315-s002-mod.mol

 25 28  0  0  0  0  0  0  0  0999 V2000
    1.0692    2.2692   -0.0755 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0022    1.4833    0.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1223    2.2408    0.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6891    3.6199   -0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6971    3.5578   -0.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5319    1.7606    0.4267 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0484    0.0184    0.3511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8214   -0.8074   -0.3638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7752   -2.1734   -0.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1349   -2.7284    0.7055 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0014   -1.9105    1.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -0.5441    1.2407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3688    4.8501   -0.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6905    5.9988   -0.3523 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7083    5.9740   -0.5240 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4130    4.7483   -0.4485 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4272    7.1566   -0.7714 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7825    7.0695   -0.9289 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4131    5.8319   -0.8425 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7384    4.7305   -0.6124 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1773   -4.0752    0.8794 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1373   -4.5793    1.8102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8101    1.7136    1.9070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9519    2.0369    2.6936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0115    1.3125    2.3517 O   0  0  0  0  0  0  0  0  0  0  0  0
 21 22  1  0
 10 21  1  0
 23 24  2  0
 23 25  1  0
  6 23  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  3  6  1  0
  2  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  4 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16  5  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 16  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  21  22
M  SBL   1  1   2
M  SMT   1 OCH3
M  SBV   1   2    0.7805    0.2684
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  3  23  24  25
M  SBL   2  1   5
M  SMT   2 CO2H
M  SBV   2   5    0.8191    0.0993
M  END
>  <MOL_ID>
molbank-2022-M1315-s002-mod

>  <DOI>
10.3390/M1315

$$$$

File : molbank-2022-M1314-s002.mol

 29 32  0  0  0  0  0  0  0  0999 V2000
   -0.4360    0.7371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1004   -0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7135   -0.5685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4280   -0.1561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2565    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1816   -0.4916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8491   -0.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6027   -0.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6890   -1.1627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0216   -1.6476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2678   -1.3121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6272   -1.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1264   -1.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2947   -1.8739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2126   -2.5450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9663   -2.8806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6338   -2.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5475   -1.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7938   -1.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0235    1.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4360    2.1661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8015    1.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2140    2.1661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0391    2.1661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4515    1.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2765    1.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6890    2.1661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2765    2.8806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4515    2.8806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  5  1  0
  1 20  1  0
  2  3  2  0
  3  4  1  0
  3 12  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
 12 13  1  0
 12 14  2  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 13  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
M  END
>  <MOL_ID>
molbank-2022-M1314-s002

>  <DOI>
10.3390/M1314

$$$$

File : molbank-2022-M1314-s002-mod.mol

 29 32  0  0  0  0  0  0  0  0999 V2000
   -5.2903    3.3352    0.2860 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9620    3.0793    0.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7810    1.7255    0.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1254    1.1284    0.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9948    2.1641    0.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4584   -0.3162    0.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2851   -0.8328    1.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5916   -2.1783    1.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0801   -3.0140    0.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2589   -2.5072   -0.6908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9505   -1.1622   -0.7143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5034    1.0074    0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2294    1.7575    0.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4947   -0.2037   -0.0944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1095    1.2517   -0.6280 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0743    1.9597   -0.6144 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1549    3.1660    0.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0504    3.6703    0.7224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1394    2.9723    0.7171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8358    4.5663    0.3418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0404    4.6932    0.4530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9802    5.7488    0.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5267    6.9820    0.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6651    8.1725    0.2511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2275    9.4519    0.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4134   10.5625    0.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0431   10.4139    0.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4790    9.1513    0.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2789    8.0307    0.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  5  1  0
  1 20  1  0
  2  3  2  0
  3  4  1  0
  3 12  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
 12 13  1  0
 12 14  2  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 13  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
M  END
>  <MOL_ID>
molbank-2022-M1314-s002-mod

>  <DOI>
10.3390/M1314

$$$$

File : molbank-2022-M1312-s002.mol

 49 52  0  0  0  0  0  0  0  0999 V2000
    5.9875    7.0307   -1.1049 F      0
    5.8069    5.6808    0.7275 F      0
    5.7447    8.0889    1.0212 N      0
    5.0477    9.1960    0.9404 N      0
    3.2027    8.0472   -0.0635 N      0
    3.8609    6.8944    0.0194 N      0
   10.3010    8.5329    4.2383 N      0
    3.8709    9.1497    0.2702 C      0
    6.8607    8.1415    1.8848 C      0
    7.9734    7.3140    1.6650 C      0
    7.9456    6.6637    0.9725 H      0
    9.1039    7.4339    2.4398 C      0
    9.8502    6.8720    2.2673 H      0
    9.1738    8.3761    3.4863 C      0
    8.0251    9.1780    3.7223 C      0
    8.0305    9.8035    4.4377 H      0
    6.9097    9.0633    2.9354 C      0
    6.1578    9.6184    3.1063 H      0
   11.5031    7.7623    3.9608 C      0
   11.2769    6.8097    3.9160 H      0
   11.8846    8.0487    3.1038 H      0
   12.1584    7.9101    4.6745 H      0
   10.3671    9.5649    5.2669 C      0
   10.2518   10.4461    4.8543 H      0
    9.6559    9.4168    5.9245 H      0
   11.2379    9.5247    5.7145 H      0
    3.1936   10.4494    0.0472 C      0
    3.6289   11.6062    0.6925 C      0
    4.3912   11.5743    1.2581 H      0
    2.9507   12.8079    0.5094 C      0
    3.2487   13.5910    0.9578 H      0
    1.8493   12.8688   -0.3166 C      0
    1.3797   13.6874   -0.4256 H      0
    1.4289   11.7285   -0.9888 C      0
    0.6746   11.7697   -1.5649 H      0
    2.1059   10.5307   -0.8219 C      0
    1.8272    9.7600   -1.3029 H      0
    3.0356    5.7368   -0.1310 C      0
    1.7007    5.7805    0.2474 C      0
    1.3466    6.5650    0.6494 H      0
    0.8875    4.6833    0.0407 C      0
   -0.0268    4.7180    0.2962 H      0
    1.3995    3.5295   -0.5404 C      0
    0.8370    2.7773   -0.6836 H      0
    2.7275    3.4810   -0.9082 C      0
    3.0769    2.6923   -1.3062 H      0
    3.5598    4.5752   -0.7023 C      0
    4.4768    4.5331   -0.9473 H      0
    5.3930    6.8495    0.1335 B      0
  1 49  1
  2 49  1
  3  4  1
  3  9  1
  3 49  1
  4  8  1
  5  6  1
  5  8  1
  6 38  1
  6 49  1
  7 14  1
  7 19  1
  7 23  1
  8 27  1
  9 10  1
  9 17  1
 10 11  1
 10 12  1
 12 13  1
 12 14  1
 14 15  1
 15 16  1
 15 17  1
 17 18  1
 19 20  1
 19 21  1
 19 22  1
 23 24  1
 23 25  1
 23 26  1
 27 28  1
 27 36  1
 28 29  1
 28 30  1
 30 31  1
 30 32  1
 32 33  1
 32 34  1
 34 35  1
 34 36  1
 36 37  1
 38 39  1
 38 47  1
 39 40  1
 39 41  1
 41 42  1
 41 43  1
 43 44  1
 43 45  1
 45 46  1
 45 47  1
 47 48  1
M  END
>  <MOL_ID>
molbank-2022-M1312-s002

>  <DOI>
10.3390/M1312

$$$$

File : molbank-2022-M1312-s002-mod.mol

 49 52  0  0  0  0  0  0  0  0999 V2000
    1.9768    1.7204   -1.2878 F      0
    1.6264    3.3287    0.2330 F      0
   -0.0320    1.5360    0.0954 N      0
   -0.1316    0.0836    0.0483 N      0
    2.0790   -0.2713    0.9331 N      0
    2.3720    1.1500    1.0576 N      0
   -3.3418    3.9626    1.9948 N      0
    0.6484   -0.5344    1.1266 C      0
   -0.8455    2.1541   -0.9601 C      0
   -2.2916    1.6692   -0.8392 C      0
   -2.8953    2.1278   -1.6223 H      0
   -2.8487    2.0626    0.5304 C      0
   -3.8789    1.7172    0.6166 H      0
   -2.8070    3.5848    0.6798 C      0
   -1.3609    4.0697    0.5589 C      0
   -1.3312    5.1541    0.6653 H      0
   -0.8039    3.6762   -0.8107 C      0
    0.2264    4.0217   -0.8968 H      0
   -3.3173    5.4204    2.1740 C      0
   -3.9245    5.8917    1.4012 H      0
   -3.7186    5.6726    3.1556 H      0
   -2.2907    5.7786    2.0982 H      0
   -4.6984    3.4317    2.1836 C      0
   -4.6758    2.3441    2.1149 H      0
   -5.0704    3.7260    3.1650 H      0
   -5.3557    3.8310    1.4112 H      0
    0.2037    0.0459    2.4706 C      0
   -1.2381   -0.3784    2.7573 C      0
   -1.8903   -0.0063    1.9672 H      0
   -1.6828    0.2019    4.1013 C      0
   -1.6247    1.2897    4.0644 H      0
   -0.7673   -0.3204    5.2103 C      0
   -1.0842    0.0930    6.1678 H      0
    0.6744    0.1039    4.9236 C      0
    0.7325    1.1917    4.8868 H      0
    1.1192   -0.4764    3.5796 C      0
    1.0611   -1.5643    3.6165 H      0
    3.8102    1.4065    0.9034 C      0
    4.0974    2.8837    1.1799 C      0
    3.5406    3.5003    0.4743 H      0
    5.5953    3.1508    1.0192 C      0
    5.9011    2.9054    0.0022 H      0
    6.3768    2.2852    2.0096 C      0
    7.4439    2.4755    1.8952 H      0
    6.0897    0.8081    1.7331 C      0
    6.3955    0.5627    0.7161 H      0
    4.5918    0.5409    1.8938 C      0
    4.2859    0.7863    2.9108 H      0
    1.5148    1.9880   -0.0261 B      0
  1 49  1
  2 49  1
  3  4  1
  3  9  1
  3 49  1
  4  8  1
  5  6  1
  5  8  1
  6 38  1
  6 49  1
  7 14  1
  7 19  1
  7 23  1
  8 27  1
  9 10  1
  9 17  1
 10 11  1
 10 12  1
 12 13  1
 12 14  1
 14 15  1
 15 16  1
 15 17  1
 17 18  1
 19 20  1
 19 21  1
 19 22  1
 23 24  1
 23 25  1
 23 26  1
 27 28  1
 27 36  1
 28 29  1
 28 30  1
 30 31  1
 30 32  1
 32 33  1
 32 34  1
 34 35  1
 34 36  1
 36 37  1
 38 39  1
 38 47  1
 39 40  1
 39 41  1
 41 42  1
 41 43  1
 43 44  1
 43 45  1
 45 46  1
 45 47  1
 47 48  1
M  END
>  <MOL_ID>
molbank-2022-M1312-s002-mod

>  <DOI>
10.3390/M1312

$$$$

File : molbank-2022-M1311-s005.mol

 57 58  0  0  0  0  0  0  0  0999 V2000
   -0.6775   -3.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6775   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0370   -4.2868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7515   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7515   -3.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0370   -2.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0370   -1.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3919   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4660   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3919   -2.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1064   -3.0493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3919   -1.8118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4660   -2.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1804   -3.0493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4660   -1.8118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7044   -1.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4495   -0.5423    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3755   -0.5423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6304   -1.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8044   -1.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3919   -0.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8044    0.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3919    1.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8044    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3919    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8044    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3919    3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8044    4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3919    5.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8044    6.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3919    6.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8785   -1.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4660   -0.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8785    0.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4660    1.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8785    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4660    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8785    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4660    3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8785    4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4660    5.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8785    6.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4660    6.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3919   -5.1118    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.4660   -5.1118    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.1064   -5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1064   -6.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3919   -6.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6775   -6.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6775   -5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7515   -5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7515   -6.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4660   -6.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1804   -6.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1804   -5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3633   -4.6886    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
   -2.3633   -4.6886    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  1  0
  6  7  1  0
  2  8  1  0
  4  9  1  0
  1 10  1  0
 10 11  2  0
 10 12  1  0
  5 13  1  0
 13 14  2  0
 13 15  1  0
  7 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19  7  1  0
 12 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 15 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
  8 44  1  0
  9 45  1  0
 44 46  2  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  2  0
 50 44  1  0
 45 51  2  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  2  0
 55 45  1  0
M  CHG  4  44   1  45   1  56  -1  57  -1
M  END
>  <MOL_ID>
molbank-2022-M1311-s005

>  <DOI>
10.3390/M1311

$$$$

File : molbank-2022-M1311-s005-mod.mol

 57 58  0  0  0  0  0  0  0  0999 V2000
   -0.9805    5.6102   -1.9443 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1992    5.3780   -1.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3763    5.5533   -2.0184 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4094    6.2859   -3.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2802    6.5564   -3.8490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0553    6.0555   -3.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4801    4.8928   -4.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2259    4.9250    0.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7283    6.8014   -3.6874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1770    5.4319   -1.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1307    5.1944   -0.0193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3701    5.5251   -1.8356 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3509    7.3296   -5.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4036    7.8442   -5.3594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7491    7.4968   -5.7947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7717    3.7656   -4.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5753    2.6430   -5.4095 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8615    3.8053   -5.7064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6319    4.9158   -5.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5377    5.3338   -1.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7852    5.4758   -1.9086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0353    5.2709   -1.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2828    5.4129   -1.9250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5330    5.2080   -1.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7805    5.3500   -1.9414 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0306    5.1451   -1.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2781    5.2871   -1.9577 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5282    5.0822   -1.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7758    5.2242   -1.9741 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0259    5.0193   -1.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.2734    5.1613   -1.9905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6052    8.2899   -6.9746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9475    8.3656   -7.7050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7935    9.2148   -8.9683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1358    9.2905   -9.6988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9817   10.1397  -10.9621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3240   10.2154  -11.6925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1700   11.0646  -12.9558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5123   11.1403  -13.6862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3583   11.9895  -14.9496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7005   12.0652  -15.6800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5465   12.9144  -16.9433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8888   12.9901  -17.6737 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1657    3.4622    0.1460 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.2975    5.8324   -4.6273 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2680    2.7667   -0.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2497    1.3854   -0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0534    0.7330    0.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0857    1.4978    0.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9894    2.8755    0.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1633    6.0394   -5.9227 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6874    5.1475   -6.8391 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3598    4.0249   -6.3809 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4804    3.8409   -5.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9352    4.7789   -4.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4804   17.9901    5.4432 Br  0  5  0  0  0  0  0  0  0  0  0  0
   14.4804   22.9901   10.4432 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  1  0
  6  7  1  0
  2  8  1  0
  4  9  1  0
  1 10  1  0
 10 11  2  0
 10 12  1  0
  5 13  1  0
 13 14  2  0
 13 15  1  0
  7 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19  7  1  0
 12 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 15 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
  8 44  1  0
  9 45  1  0
 44 46  2  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  2  0
 50 44  1  0
 45 51  2  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  2  0
 55 45  1  0
M  CHG  4  44   1  45   1  56  -1  57  -1
M  END
>  <MOL_ID>
molbank-2022-M1311-s005-mod

>  <DOI>
10.3390/M1311

$$$$

File : molbank-2022-M1311-s004.mol

 90 92  0  0  0  0  0  0  0  0999 V2000
    6.0590  -12.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0590  -13.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7735  -13.4340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4880  -13.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4880  -12.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7735  -11.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7735  -10.9590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3446  -13.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2024  -13.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3446  -11.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6301  -12.1965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3446  -10.9590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2024  -11.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9169  -12.1965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2024  -10.9590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4409  -10.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1860   -9.6895    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3610   -9.6895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1061  -10.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3446  -14.2590    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    8.2024  -14.2590    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.9321  -10.2445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3446   -9.5301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9321   -8.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3446   -8.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9321   -7.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3446   -6.6722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9321   -5.9577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3446   -5.2432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9321   -4.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3446   -3.8143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9321   -3.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3446   -2.3853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6149  -10.2445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2024   -9.5301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6149   -8.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2024   -8.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6149   -7.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2024   -6.6722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6149   -5.9577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2024   -5.2432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6149   -4.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2024   -3.8143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6149   -3.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2024   -2.3853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4880    4.4478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4880    3.6228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7735    3.2103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0590    3.6228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0590    4.4478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7735    4.8603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7735    5.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2024    3.2103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3446    3.2103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2024    4.8603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9169    4.4478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2024    5.6853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3446    4.8603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6301    4.4478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3446    5.6853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1061    6.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3610    6.9549    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1860    6.9549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4409    6.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2024    2.3853    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -5.3446    2.3853    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -8.6149    6.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2024    7.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6149    7.8288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2024    8.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6149    9.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2024    9.9722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6149   10.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2024   11.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6149   12.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2024   12.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6149   13.5445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2024   14.2590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9321    6.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3446    7.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9321    7.8288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3446    8.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9321    9.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3446    9.9722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9321   10.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3446   11.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9321   12.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3446   12.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9321   13.5445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3446   14.2590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  1  0
  6  7  1  0
  2  8  1  0
  4  9  1  0
  1 10  1  0
 10 11  2  0
 10 12  1  0
  5 13  1  0
 13 14  2  0
 13 15  1  0
  7 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19  7  1  0
  8 20  1  0
  9 21  1  0
 12 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 15 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 46  1  0
 51 52  1  0
 47 53  1  0
 49 54  1  0
 46 55  1  0
 55 56  2  0
 55 57  1  0
 50 58  1  0
 58 59  2  0
 58 60  1  0
 52 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 52  1  0
 53 65  1  0
 54 66  1  0
 57 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
 75 76  1  0
 76 77  1  0
 77 78  1  0
 60 79  1  0
 79 80  1  0
 80 81  1  0
 81 82  1  0
 82 83  1  0
 83 84  1  0
 84 85  1  0
 85 86  1  0
 86 87  1  0
 87 88  1  0
 88 89  1  0
 89 90  1  0
M  END
>  <MOL_ID>
molbank-2022-M1311-s004

>  <DOI>
10.3390/M1311

$$$$

File : molbank-2022-M1311-s004-mod.mol

 90 92  0  0  0  0  0  0  0  0999 V2000
   -0.0113    2.7937    2.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6696    2.6023    1.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0330    2.7023    1.1836 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7215    3.3281    2.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1489    3.5502    3.3805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7419    3.1096    3.6692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7768    1.8796    4.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1042    2.2797   -0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1385    3.7804    1.9425 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3993    2.6960    2.4124 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0108    2.5338    1.3729 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0673    2.7826    3.5818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8867    4.2134    4.3883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7329    5.4069    4.5693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7614    3.5228    5.1493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3524    0.7412    4.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1937   -0.4649    5.4199 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3371    0.6813    6.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2190    1.8475    5.8057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1496    1.9327   -1.4876 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.1240    5.5451    1.0760 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.4912    2.6756    3.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0684    2.7963    4.9368 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5929    2.6817    4.8761 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1701    2.8025    6.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6946    2.6878    6.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2718    2.8086    7.6389 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7962    2.6940    7.5781 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3734    2.8148    8.9899 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8979    2.7001    8.9291 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4751    2.8209   10.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9996    2.7062   10.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5768    2.8270   11.6919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4725    4.2565    6.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4099    3.3124    6.9039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1712    4.0980    7.9736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1086    3.1539    8.7292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8699    3.9395    9.7989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8073    2.9954   10.5545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5686    3.7810   11.6241 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5060    2.8369   12.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2674    3.6225   13.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2047    2.6784   14.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9661    3.4639   15.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9034    2.5199   16.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4689   13.8037   24.9129 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8107   13.6123   23.7566 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4473   13.7123   23.7015 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.7588   14.3381   24.7027 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3313   14.5602   25.8984 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7383   14.1196   26.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7035   12.8896   27.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5845   13.2897   22.5043 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3418   14.7904   24.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8796   13.7060   24.9303 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.4911   13.5438   23.8909 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.5476   13.7926   26.0997 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.5935   15.2234   26.9062 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7474   16.4169   27.0872 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.7189   14.5328   27.6672 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.1279   11.7512   26.6675 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2866   10.5451   27.9378 S   0  0  0  0  0  0  0  0  0  0  0  0
   33.1432   11.6913   28.9604 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2613   12.8575   28.3237 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3307   12.9427   21.0303 Br  0  0  0  0  0  0  0  0  0  0  0  0
   29.3563   16.5551   23.5939 Br  0  0  0  0  0  0  0  0  0  0  0  0
   36.9714   13.6856   26.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.5486   13.8064   27.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.0731   13.6917   27.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.6503   13.8125   28.8058 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.1748   13.6978   28.7450 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.7520   13.8186   30.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.2765   13.7040   30.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.8537   13.8248   31.5078 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.3782   13.7101   31.4470 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.9554   13.8309   32.8588 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.4799   13.7163   32.7980 C   0  0  0  0  0  0  0  0  0  0  0  0
   48.0571   13.8370   34.2098 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0078   15.2665   28.6662 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0704   14.3224   29.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3091   15.1080   30.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3717   14.1639   31.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6103   14.9495   32.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6730   14.0054   33.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9116   14.7910   34.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9743   13.8469   34.8977 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2129   14.6325   35.9673 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2755   13.6884   36.7230 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5142   14.4740   37.7926 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5768   13.5299   38.5482 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  1  0
  6  7  1  0
  2  8  1  0
  4  9  1  0
  1 10  1  0
 10 11  2  0
 10 12  1  0
  5 13  1  0
 13 14  2  0
 13 15  1  0
  7 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19  7  1  0
  8 20  1  0
  9 21  1  0
 12 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 15 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 46  1  0
 51 52  1  0
 47 53  1  0
 49 54  1  0
 46 55  1  0
 55 56  2  0
 55 57  1  0
 50 58  1  0
 58 59  2  0
 58 60  1  0
 52 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 52  1  0
 53 65  1  0
 54 66  1  0
 57 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
 75 76  1  0
 76 77  1  0
 77 78  1  0
 60 79  1  0
 79 80  1  0
 80 81  1  0
 81 82  1  0
 82 83  1  0
 83 84  1  0
 84 85  1  0
 85 86  1  0
 86 87  1  0
 87 88  1  0
 88 89  1  0
 89 90  1  0
M  END
>  <MOL_ID>
molbank-2022-M1311-s004-mod

>  <DOI>
10.3390/M1311

$$$$

File : molbank-2022-M1311-s003.mol

 43 44  0  0  0  0  0  0  0  0999 V2000
   -0.7145   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.5243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -4.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.0493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.0493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6674   -2.5644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -1.7798    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -1.7798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674   -2.5644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -2.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -2.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  1  0
  6  7  1  0
  2  8  1  0
  4  9  1  0
  1 10  1  0
 10 11  2  0
 10 12  1  0
  5 13  1  0
 13 14  2  0
 13 15  1  0
  7 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19  7  1  0
 12 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 15 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
M  END
>  <MOL_ID>
molbank-2022-M1311-s003

>  <DOI>
10.3390/M1311

$$$$

File : molbank-2022-M1311-s003-mod.mol

 43 44  0  0  0  0  0  0  0  0999 V2000
    1.2014    2.9585    0.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1662    1.6630   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0111    0.9658    0.0074 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2069    1.6307    0.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2707    2.9249    0.3799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0408    3.6874    0.7841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0294    3.8509    2.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4389    0.9700   -0.4138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4660    0.9031   -0.3786 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4345    3.6503    0.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4487    3.0726   -0.0147 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4864    4.9512    0.6842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5225    3.5827    0.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5269    2.9776    0.0514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6031    4.8816    0.7337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0013    2.8110    3.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0065    3.3887    4.7784 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0391    5.0590    4.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0532    5.0913    2.8959 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7650    5.5872    0.6330 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6260    7.0477    1.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9950    7.7286    1.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8559    9.1892    1.4464 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2249    9.8701    1.3916 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0859   11.3306    1.8257 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4549   12.0115    1.7709 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3158   13.4720    2.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6849   14.1530    2.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5458   15.6135    2.5843 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9148   16.2944    2.5294 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7757   17.7549    2.9635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8994    5.4824    0.7073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7921    6.9460    1.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1800    7.5893    1.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0727    9.0529    1.5445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4606    9.6962    1.5162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3533   11.1598    1.9489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7412   11.8030    1.9206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6339   13.2666    2.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0218   13.9099    2.3251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9145   15.3735    2.7578 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3024   16.0168    2.7295 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1951   17.4804    3.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  1  0
  6  7  1  0
  2  8  1  0
  4  9  1  0
  1 10  1  0
 10 11  2  0
 10 12  1  0
  5 13  1  0
 13 14  2  0
 13 15  1  0
  7 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19  7  1  0
 12 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 15 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
M  END
>  <MOL_ID>
molbank-2022-M1311-s003-mod

>  <DOI>
10.3390/M1311

$$$$

File : molbank-2022-M1311-s002.mol

 25 25  0  0  0  0  0  0  0  0999 V2000
    0.0235   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0235   -5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7380   -5.5243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7380   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7380   -3.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6910   -5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6910   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4054   -4.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6910   -3.0493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4054   -2.5644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1505   -1.7798    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3255   -1.7798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0705   -2.5644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1035   -2.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6910   -1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1035   -0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6910   -0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1035    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6910    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1035    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6910    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1035    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6910    4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1035    4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6910    5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  4  1  2  0
  4  5  1  0
  2  6  1  0
  1  7  1  0
  7  8  2  0
  7  9  1  0
  5 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13  5  1  0
  9 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
M  END
>  <MOL_ID>
molbank-2022-M1311-s002

>  <DOI>
10.3390/M1311

$$$$

File : molbank-2022-M1311-s002-mod.mol

 25 25  0  0  0  0  0  0  0  0999 V2000
    0.6264   -2.8025    0.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9849   -4.1270    0.4399 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1512   -4.4641    0.4272 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6090   -1.8901   -0.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2471   -0.6600   -0.8678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0814   -5.1174    0.8313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7845   -2.3947    0.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0822   -1.2289   -0.0720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7495   -3.3133    0.3095 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7753    0.5480   -0.4930 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1096    1.8113   -1.4235 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0984    0.7086   -2.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2792   -0.5409   -1.9382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1217   -2.8387    0.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0678   -4.0151    0.5603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5138   -3.5151    0.5626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4599   -4.6915    0.8112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9059   -4.1915    0.8134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8520   -5.3679    1.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2979   -4.8678    1.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2440   -6.0443    1.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6900   -5.5442    1.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6361   -6.7207    1.5637 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0821   -6.2206    1.5660 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0282   -7.3971    1.8146 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  4  1  2  0
  4  5  1  0
  2  6  1  0
  1  7  1  0
  7  8  2  0
  7  9  1  0
  5 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13  5  1  0
  9 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
M  END
>  <MOL_ID>
molbank-2022-M1311-s002-mod

>  <DOI>
10.3390/M1311

$$$$

File : molbank-2022-M1310-s002.mol

 47 53  0  0  0  0  0  0  0  0999 V2000
   -1.5185    0.6218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7620   -0.1665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0876   -0.6417    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4273   -0.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6936    0.6337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3977   -0.1351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6412    0.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0332    1.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721   -0.6103    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7324   -0.1157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4661    0.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5718    1.6892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3600    1.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9650    2.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7533    1.7630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3583    2.3239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1465    2.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5941    1.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3985    1.5501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9594    2.1551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7638    1.9719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3247    2.5769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1290    2.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9209    0.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7253    1.0239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0035    0.9892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7918    1.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5428   -0.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5206   -0.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1639    0.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9447   -0.1560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1045   -0.9654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4835   -1.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7026   -1.2422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7039   -1.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4921   -1.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0971   -0.8463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9139   -0.0419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1256    0.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4715   -2.3334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6833   -2.5769    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2081   -1.9025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2287   -1.8381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7232   -2.4984    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5041   -2.2321    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8853   -1.2317    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.8853   -1.0898    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  5  1  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
 11  7  1  0
  8 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
  8 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 13 24  1  0
 24 25  1  0
 19 26  1  0
 26 27  1  0
  2 28  1  0
 10 29  1  0
 28 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 28  1  0
 29 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 29  2  0
 33 40  2  0
 40 41  1  0
 41 42  1  0
 42 34  2  0
 35 43  2  0
 43 44  1  0
 44 45  1  0
 45 36  2  0
 32 46  1  0
 37 47  1  0
M  END
>  <MOL_ID>
molbank-2022-M1310-s002

>  <DOI>
10.3390/M1310

$$$$

File : molbank-2022-M1310-s002-mod.mol

 47 53  0  0  0  0  0  0  0  0999 V2000
    0.1707    3.3965   -1.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4455    3.6506   -1.6165 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4603    2.2574   -1.2813 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0905    1.3720   -0.6088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0343    2.1455   -0.6660 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7770    0.0572   -0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5477   -0.0072    0.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1673    1.3227   -0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5749   -1.4557    0.4301 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0695   -2.1198    1.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9274   -1.2084    0.8999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2627    1.1024   -1.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6350    0.5824   -2.4133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6567    0.6749   -3.5484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0053    0.2280   -4.8586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9853    0.4410   -6.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3338   -0.0059   -7.3244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7438    2.0268    1.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6672    2.1252    2.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3211    2.4696    3.5790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2641    2.4406    4.6848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9388    2.6565    6.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1182    2.6275    7.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2123   -0.8760   -2.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4412   -1.7243   -1.8921 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3346    3.2192    1.8646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4037    4.5475    1.6870 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9069    4.9056   -2.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0886   -3.4631    1.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2289    5.4525   -3.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6529    6.6360   -3.8986 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7418    7.3167   -3.4624 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5069    6.8414   -2.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0944    5.6036   -1.7112 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4168   -4.6506    0.9150 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2353   -5.9558    1.5441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4258   -6.0194    2.7971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8762   -4.8935    3.4045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7198   -3.6320    2.8447 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5879    7.3340   -1.7836 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0166    6.3988   -0.6169 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9148    5.3057   -0.7223 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0513   -4.7729   -0.2349 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3612   -6.2745   -0.4977 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7490   -6.9095    0.7835 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2470    8.9210   -4.3267 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6823   -7.6964    3.6324 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  5  1  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
 11  7  1  0
  8 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
  8 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 13 24  1  0
 24 25  1  0
 19 26  1  0
 26 27  1  0
  2 28  1  0
 10 29  1  0
 28 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 28  1  0
 29 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 29  2  0
 33 40  2  0
 40 41  1  0
 41 42  1  0
 42 34  2  0
 35 43  2  0
 43 44  1  0
 44 45  1  0
 45 36  2  0
 32 46  1  0
 37 47  1  0
M  END
>  <MOL_ID>
molbank-2022-M1310-s002-mod

>  <DOI>
10.3390/M1310

$$$$

File : molbank-2022-M1309-s002.mol

 27 30  0  0  0  0  0  0  0  0999 V2000
   -0.7998   -0.9179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7998   -1.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0878   -2.1511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6241   -1.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6241   -0.9179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0878   -0.5069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5817   -0.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0650   -1.3290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5817   -1.9941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5773   -0.0236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3232    0.7583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4989    0.7583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7530   -0.0236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3815   -0.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9316    0.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6775    1.1983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8733    1.3692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5671   -0.1380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6193    2.1511    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.7357    0.2455    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.3967   -0.6367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3361   -2.1511    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1693   -0.3556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0879   -0.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4400    0.4901    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5940    0.6318    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7357   -0.5222    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
  7 24  1  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  1  0
  1  7  1  0
  7  8  2  0
  8  9  1  0
  9  2  1  0
  6 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13  6  1  0
 10 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 11  1  0
 13 18  2  0
 17 19  1  0
 15 20  1  0
  5 21  1  0
  4 22  1  0
 21 23  3  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  24  25  26  27
M  SBL   1  1   4
M  SMT   1 ^CF3
M  SBV   1   4    0.5062   -0.6479
M  END
>  <MOL_ID>
molbank-2022-M1309-s002

>  <DOI>
10.3390/M1309

$$$$

File : molbank-2022-M1309-s002-mod.mol

 27 30  0  0  0  0  0  0  0  0999 V2000
   -3.1778    4.8348   -1.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4767    4.4094   -1.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0636    4.0625    0.0855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4345    4.3968    1.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1497    4.8199    1.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2999    4.9512    0.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8925    5.1063   -2.4937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9696    4.8589   -3.2006 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9797    4.4189   -2.3310 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2087    3.9294    0.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0045    4.6439    0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2530    6.0059    0.0366 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5750    6.2788    0.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2459    2.5515    0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0236    1.8867    0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1710    2.5792    0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2159    3.9652    0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0846    7.3793    0.0627 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8611    4.8974   -0.0008 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5824    5.1531    2.5569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1364    4.3033    2.4064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1323    5.4174    3.5659 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5746    5.5995   -3.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7007    5.8659   -4.4006 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2049    6.7701   -2.3620 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5947    4.6204   -2.8371 F   0  0  0  0  0  0  0  0  0  0  0  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
  7 24  1  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  1  0
  1  7  1  0
  7  8  2  0
  8  9  1  0
  9  2  1  0
  6 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13  6  1  0
 10 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 11  1  0
 13 18  2  0
 17 19  1  0
 15 20  1  0
  5 21  1  0
  4 22  1  0
 21 23  3  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  24  25  26  27
M  SBL   1  1   4
M  SMT   1 ^CF3
M  SBV   1   4    0.5062   -0.6479
M  END
>  <MOL_ID>
molbank-2022-M1309-s002-mod

>  <DOI>
10.3390/M1309

$$$$

File : molbank-2022-M1307-s005.mol

 31 35  0  0  0  0  0  0  0  0999 V2000
   -3.1897   -0.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1897   -1.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4776   -1.5228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7660   -1.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7660   -0.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4776    0.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9840   -1.3658    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5004   -0.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9840   -0.0355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7296    0.7459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2802    1.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9851    2.1249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3217   -0.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7325   -1.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5546   -1.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9660   -0.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5546    0.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7325    0.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9660   -2.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7881   -2.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1989   -1.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7881   -0.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0920    1.2283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3865    0.4612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1989    0.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0822    0.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5996    0.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4114    0.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7064    1.1321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1885    1.7709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3767    1.6426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
  8 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 15 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 16  1  0
 24 25  1  0
 23 24  1  0
 11 23  1  0
 30 31  2  0
 29 30  1  0
 28 29  2  0
 27 28  1  0
 26 27  2  0
 26 31  1  0
 10 26  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  23  24  25
M  SBL   1  1  28
M  SMT   1 NHOMe
M  SBV   1 28  -21.9937   35.7425
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  6  26  27  28  29  30  31
M  SBL   2  1  35
M  SMT   2 Ph
M  SBV   2 35  -20.3701   36.0003
M  END
>  <MOL_ID>
molbank-2022-M1307-s005

>  <DOI>
10.3390/M1307

$$$$

File : molbank-2022-M1307-s005-mod.mol

 31 35  0  0  0  0  0  0  0  0999 V2000
   -3.3764   -1.7096   -2.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4937   -2.1707   -1.3936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9021   -1.5673   -0.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1900   -0.4846    0.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0610   -0.0158   -0.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6612   -0.6475   -1.5991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3434    0.3095    1.3960 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3492    1.2599    1.4314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5375    1.1085    0.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3296    1.9443    0.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1912    1.0425   -0.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7693    1.5011   -0.9649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1905    2.2893    2.4815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2948    3.0071    2.9331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1500    3.9734    3.9170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9061    4.2210    4.4565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8005    3.5078    4.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9335    2.5448    3.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3840    4.7230    4.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1546    5.4094    5.6920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8561    6.2202    5.6063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6829    5.2449    5.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2379   -0.2726   -0.0923 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8344   -1.1188   -0.4653 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6515   -2.4866   -0.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6626    2.8720   -1.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4134    4.2268   -1.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7185    5.0777   -2.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2729    4.5739   -3.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5222    3.2191   -3.3286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2122    2.3675   -2.2848 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
  8 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 15 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 16  1  0
 24 25  1  0
 23 24  1  0
 11 23  1  0
 30 31  2  0
 29 30  1  0
 28 29  2  0
 27 28  1  0
 26 27  2  0
 26 31  1  0
 10 26  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  23  24  25
M  SBL   1  1  28
M  SMT   1 NHOMe
M  SBV   1 28  -21.9937   35.7425
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  6  26  27  28  29  30  31
M  SBL   2  1  35
M  SMT   2 Ph
M  SBV   2 35  -20.3701   36.0003
M  END
>  <MOL_ID>
molbank-2022-M1307-s005-mod

>  <DOI>
10.3390/M1307

$$$$

File : molbank-2022-M1307-s004.mol

 31 35  0  0  0  0  0  0  0  0999 V2000
   -3.1897   -0.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1897   -1.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4776   -1.5228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7660   -1.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7660   -0.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4776    0.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9840   -1.3658    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5004   -0.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9840   -0.0355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7296    0.7459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2802    1.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9851    2.1249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3217   -0.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7325   -1.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5546   -1.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9660   -0.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5546    0.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7325    0.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9660   -2.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7881   -2.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1989   -1.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7881   -0.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0920    1.2283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3865    0.4612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1989    0.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0822    0.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5996    0.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4114    0.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7064    1.1321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1885    1.7709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3767    1.6426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
  8 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 15 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 16  1  0
 24 25  1  0
 23 24  1  0
 11 23  1  0
 30 31  2  0
 29 30  1  0
 28 29  2  0
 27 28  1  0
 26 27  2  0
 26 31  1  0
 10 26  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  23  24  25
M  SBL   1  1  28
M  SMT   1 NHOMe
M  SBV   1 28  -11.7385   35.7425
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  6  26  27  28  29  30  31
M  SBL   2  1  35
M  SMT   2 Ph
M  SBV   2 35  -10.1148   36.0003
M  END
>  <MOL_ID>
molbank-2022-M1307-s004

>  <DOI>
10.3390/M1307

$$$$

File : molbank-2022-M1307-s004-mod.mol

 31 35  0  0  0  0  0  0  0  0999 V2000
   -2.1576    5.0991    1.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2551    4.9176    1.9426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6252    3.6551    2.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8851    2.5506    1.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7701    2.7398    1.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4187    4.0284    0.6948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9905    1.1996    2.1930 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9865    0.5259    1.5361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2156    1.4106    0.8557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0127    1.0858    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9350    0.2160    0.7931 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8844    0.2040    2.0048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7800   -0.9376    1.5669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8565   -1.6169    2.7708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6600   -3.0060    2.7927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3861   -3.6918    1.5822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3148   -2.9725    0.3751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5130   -1.6297    0.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7303   -3.7313    3.9957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5351   -5.0781    3.9826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2659   -5.7518    2.7927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1899   -5.0827    1.6096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8388   -0.5484    0.1487 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7293   -1.3657    0.8865 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6316   -2.1212    0.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6851    2.3627   -0.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6413    2.8000   -1.6946 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2811    3.9714   -2.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9647    4.7056   -1.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0086    4.2683    0.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3644    3.0995    0.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
  8 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 15 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 16  1  0
 24 25  1  0
 23 24  1  0
 11 23  1  0
 30 31  2  0
 29 30  1  0
 28 29  2  0
 27 28  1  0
 26 27  2  0
 26 31  1  0
 10 26  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  23  24  25
M  SBL   1  1  28
M  SMT   1 NHOMe
M  SBV   1 28  -11.7385   35.7425
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  6  26  27  28  29  30  31
M  SBL   2  1  35
M  SMT   2 Ph
M  SBV   2 35  -10.1148   36.0003
M  END
>  <MOL_ID>
molbank-2022-M1307-s004-mod

>  <DOI>
10.3390/M1307

$$$$

File : molbank-2022-M1307-s003.mol

 30 34  0  0  0  0  0  0  0  0999 V2000
   -3.1943   -0.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1943   -1.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4822   -1.5228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7706   -1.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7706   -0.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4822    0.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9886   -1.3658    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5050   -0.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9886   -0.0355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7342    0.7459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2848    1.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9897    2.1249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3171   -0.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7279   -1.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5500   -1.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9614   -0.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5500    0.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7279    0.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9614   -2.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7835   -2.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1943   -1.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7835   -0.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0966    1.2283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3911    0.4612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0776    0.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5950    0.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4068    0.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7019    1.1321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1839    1.7709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3721    1.6426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
  8 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 15 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 16  1  0
 23 24  1  0
 11 23  1  0
 29 30  2  0
 28 29  1  0
 27 28  2  0
 26 27  1  0
 25 26  2  0
 25 30  1  0
 10 25  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  23  24
M  SBL   1  1  27
M  SMT   1 NHOH
M  SBV   1 27  -21.3108   28.3519
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  6  25  26  27  28  29  30
M  SBL   2  1  34
M  SMT   2 Ph
M  SBV   2 34  -19.6871   28.6097
M  END
>  <MOL_ID>
molbank-2022-M1307-s003

>  <DOI>
10.3390/M1307

$$$$

File : molbank-2022-M1307-s003-mod.mol

 30 34  0  0  0  0  0  0  0  0999 V2000
   -1.1583    1.0875    4.6195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3900    2.2177    5.3912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6378    3.4363    4.7972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6573    3.5383    3.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4285    2.3877    2.6313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1725    1.1636    3.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8707    4.5873    2.5435 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7793    4.1440    1.2442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5082    2.8154    1.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3296    1.9443    0.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1068    1.0811    0.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2104   -0.1272    0.1805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9510    4.9872    0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0041    5.8949   -0.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1688    6.6868   -1.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2809    6.5799   -2.2098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2293    5.6727   -2.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0553    4.8836   -1.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3386    7.6359   -1.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1395    8.7103   -2.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7936    8.0192   -3.5741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3931    7.4220   -3.4543 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1028    1.6519    0.3609 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2525    0.8408    0.5198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5429    1.0674   -0.1536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3746    1.2447   -1.2435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4874    0.4401   -1.4019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7685   -0.5419   -0.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9369   -0.7193    0.6193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8212    0.0819    0.7750 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
  8 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 15 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 16  1  0
 23 24  1  0
 11 23  1  0
 29 30  2  0
 28 29  1  0
 27 28  2  0
 26 27  1  0
 25 26  2  0
 25 30  1  0
 10 25  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  23  24
M  SBL   1  1  27
M  SMT   1 NHOH
M  SBV   1 27  -21.3108   28.3519
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  6  25  26  27  28  29  30
M  SBL   2  1  34
M  SMT   2 Ph
M  SBV   2 34  -19.6871   28.6097
M  END
>  <MOL_ID>
molbank-2022-M1307-s003-mod

>  <DOI>
10.3390/M1307

$$$$

File : molbank-2022-M1307-s002.mol

 30 34  0  0  0  0  0  0  0  0999 V2000
   -3.1943   -0.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1943   -1.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4822   -1.5228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7706   -1.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7706   -0.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4822    0.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9886   -1.3658    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5050   -0.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9886   -0.0355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7342    0.7459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2848    1.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9897    2.1249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3171   -0.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7279   -1.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5500   -1.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9614   -0.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5500    0.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7279    0.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9614   -2.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7835   -2.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1943   -1.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7835   -0.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0776    0.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5950    0.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4068    0.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7018    1.1321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1839    1.7709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3721    1.6426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0966    1.2283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3911    0.4612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
  8 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 15 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 16  1  0
 27 28  2  0
 26 27  1  0
 25 26  2  0
 24 25  1  0
 23 24  2  0
 23 28  1  0
 10 23  1  0
 29 30  1  0
 11 29  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  6  23  24  25  26  27  28
M  SBL   1  1  32
M  SMT   1 Ph
M  SBV   1 32   -9.0309   28.6670
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  29  30
M  SBL   2  1  34
M  SMT   2 NHOH
M  SBV   2 34  -10.6545   28.4092
M  END
>  <MOL_ID>
molbank-2022-M1307-s002

>  <DOI>
10.3390/M1307

$$$$

File : molbank-2022-M1307-s002-mod.mol

 30 34  0  0  0  0  0  0  0  0999 V2000
   -1.2054    5.1503    1.8214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9303    5.0268    2.9987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1655    3.7871    3.5532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6605    2.6471    2.9372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9223    2.7774    1.7450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7039    4.0440    1.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7115    1.3057    3.2461 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0379    0.5813    2.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5400    1.4230    1.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2605    1.0361    0.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4556    1.9456    0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5944    2.6318   -0.9828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8812   -0.8887    2.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4967   -1.5408    3.4457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3503   -2.9362    3.4361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5983   -3.6561    2.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9878   -2.9640    1.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1296   -1.6144    1.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0381   -3.6345    4.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1706   -4.9883    4.5507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0731   -5.6956    3.3749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4503   -5.0532    2.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6006    1.1661   -1.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7772    0.0808   -1.9350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5674    0.1999   -3.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1809    1.4042   -3.3531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0043    2.4894   -2.5153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2183    2.3688   -1.3845 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3701    1.9966    0.9963 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4930    2.8511    0.8788 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
  8 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 15 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 16  1  0
 27 28  2  0
 26 27  1  0
 25 26  2  0
 24 25  1  0
 23 24  2  0
 23 28  1  0
 10 23  1  0
 29 30  1  0
 11 29  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  6  23  24  25  26  27  28
M  SBL   1  1  32
M  SMT   1 Ph
M  SBV   1 32   -9.0309   28.6670
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  29  30
M  SBL   2  1  34
M  SMT   2 NHOH
M  SBV   2 34  -10.6545   28.4092
M  END
>  <MOL_ID>
molbank-2022-M1307-s002-mod

>  <DOI>
10.3390/M1307

$$$$

File : molbank-2021-M1306-s004.mol

 74 82  0  0  0  0  0  0  0  0999 V2000
  -10.2283   -8.6697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5007   -7.4425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5110   -8.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8017   -8.6891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0821   -8.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0718   -7.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7811   -7.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3380   -9.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2815   -9.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3729   -8.7069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6533   -8.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6476   -7.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3522   -7.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9263   -7.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9039   -6.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6223   -5.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3419   -6.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2118   -7.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5014   -7.0815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5014   -6.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2032   -5.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8643   -5.7237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1903   -4.9658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0119   -5.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7377   -6.6117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0615   -6.6381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5544   -4.4238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2909   -3.6452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3605   -4.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9031   -3.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7092   -4.1276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2517   -3.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0578   -3.6710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3219   -4.4496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7794   -5.0672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9733   -4.9062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1280   -4.6100    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -5.9240   -8.0446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6338   -6.6604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2267    3.6710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9411    4.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9411    4.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2267    5.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6556    3.6710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3700    4.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3700    4.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6556    5.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0844    5.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0844    6.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3700    6.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6556    6.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7989    4.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5133    5.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5133    6.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7989    6.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1269    6.6983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7911    7.4522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9707    7.3657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4404    2.8746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6556    4.4960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9411    3.2585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0844    4.4960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7989    5.7335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5605    7.9678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9411    5.7335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3700    5.7335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2283    5.7335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0844    6.9710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8476    8.7407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6490    7.9048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1895    8.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3691    8.5293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5505    9.3251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3575    8.1815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  3  1  1  1
  4  8  1  1
  4  9  1  6
  5 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  6  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 13  1  0
 14 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 15  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 21  1  0
 20 25  1  1
  6 26  1  1
 24 27  1  6
 27 28  2  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 31  1  0
 34 37  1  0
 14 38  1  6
 12 39  1  1
 40 41  1  0
 41 42  1  0
 42 43  1  0
 41 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 42  1  0
 46 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 47  1  0
 48 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 49  1  0
 54 56  1  0
 56 57  1  0
 57 58  1  0
 58 55  1  0
 40 59  1  6
 47 60  1  6
 41 61  1  6
 48 62  1  6
 55 63  1  6
 58 64  1  6
 42 65  1  1
 46 66  1  1
 54 67  1  1
 49 68  1  1
 64 69  1  0
 70 71  1  0
 71 72  1  0
 71 73  2  0
 64 70  1  0
 64 74  1  1
M  END
>  <MOL_ID>
molbank-2021-M1306-s004

>  <DOI>
10.3390/M1306

$$$$

File : molbank-2021-M1306-s004-mod.mol

 74 82  0  0  0  0  0  0  0  0999 V2000
    3.2213    6.5603    3.4255 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3392    6.0504    2.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0569    5.7305    3.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4832    4.2655    3.4072 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3823    3.3185    2.9892 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6715    3.6603    1.6859 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1566    5.1090    1.7996 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7827    4.0478    2.6325 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8016    4.0035    4.9013 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8182    1.8555    2.9858 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5505    0.9863    2.9685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2478    1.2591    1.6933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5437    2.7416    1.5413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5762    0.4816    1.7336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3438    0.7354    0.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6277    2.2279    0.2681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3083    3.0124    0.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3123   -1.0104    1.9543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5912   -1.8419    1.8634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2614   -1.5709    0.5201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6278   -0.0878    0.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6372   -2.2215    0.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2777   -1.3709   -0.7713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5162   -0.0368   -0.8001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3531   -1.9972   -0.6337 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5774    3.5820    0.4646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5041    1.1054   -0.7118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7795    1.5879    0.3681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1051    1.6097   -1.8831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9893    2.6319   -1.8040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6160    3.1577   -3.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5305    4.2144   -2.9476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1139    4.7019   -4.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7972    4.1487   -5.3272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8929    3.1026   -5.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2968    2.6080   -4.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6039    4.8247   -6.8982 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4090    0.9733    2.9229 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5646    0.7174    0.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1324   17.4484   11.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5676   16.5218   12.3641 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0043   17.0337   13.7353 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5142   16.7077   13.8615 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0513   16.4571   12.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4765   15.5608   13.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7827   16.1749   14.6962 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2854   16.3329   14.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2265   15.2719   15.8086 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5343   15.8954   17.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0423   16.0787   17.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5900   16.9762   16.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7212   15.0588   15.6228 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1123   14.2521   16.7697 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4287   14.9496   18.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9472   15.0080   18.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0525   14.1638   19.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8664   14.9165   20.4308 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0976   15.4692   19.7087 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8714   16.8388    9.9013 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7375   15.3151   14.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9827   15.5187   12.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8931   13.8943   15.7133 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3604   13.9928   18.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3603   14.8605   20.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8699   18.5538   13.7936 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0709   17.5329   14.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7827   16.3336   18.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0774   16.8915   17.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4462   15.2573   21.8039 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3043   13.4138   20.2192 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4746   12.7647   20.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4012   13.3195   20.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4911   11.5603   20.0208 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2391   15.2311   19.8010 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  3  1  1  0
  4  8  1  0
  4  9  1  0
  5 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  6  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 13  1  0
 14 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 15  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 21  1  0
 20 25  1  0
  6 26  1  0
 24 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 31  1  0
 34 37  1  0
 14 38  1  0
 12 39  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 41 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 42  1  0
 46 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 47  1  0
 48 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 49  1  0
 54 56  1  0
 56 57  1  0
 57 58  1  0
 58 55  1  0
 40 59  1  0
 47 60  1  0
 41 61  1  0
 48 62  1  0
 55 63  1  0
 58 64  1  0
 42 65  1  0
 46 66  1  0
 54 67  1  0
 49 68  1  0
 64 69  1  0
 70 71  1  0
 71 72  1  0
 71 73  2  0
 64 70  1  0
 64 74  1  0
M  END
>  <MOL_ID>
molbank-2021-M1306-s004-mod

>  <DOI>
10.3390/M1306

$$$$

File : molbank-2021-M1306-s003.mol

 42 46  0  0  0  0  0  0  0  0999 V2000
   -1.7878   -1.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7878   -2.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0734   -2.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3589   -2.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3589   -1.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0734   -0.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3555   -2.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0699   -2.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0699   -1.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3555   -0.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7843   -0.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7843    0.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0699    0.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3555    0.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4988   -1.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2132   -0.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2132    0.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4988    0.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8268    0.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4911    1.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6707    1.2659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4859   -3.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8597   -3.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3555   -1.6039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3589   -2.8414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7843   -1.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4988   -0.3664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2604    1.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3589   -0.3664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0699   -0.3664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9282   -0.3664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7843    0.8711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5475    2.6409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3489    1.8050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8895    2.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0690    2.4295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2504    3.2252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0574    2.0817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5022   -2.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2155   -1.1937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2155   -2.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9282   -2.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 11 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 12  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 18  1  0
  3 22  1  1
  3 23  1  6
 10 24  1  6
  4 25  1  6
 11 26  1  6
 18 27  1  6
 21 28  1  6
  5 29  1  1
  9 30  1  1
 17 31  1  1
 12 32  1  1
 28 33  1  0
 34 35  1  0
 35 36  1  0
 35 37  2  0
 28 34  1  0
 28 38  1  1
  2 39  1  1
 39 41  1  0
 40 41  2  0
 41 42  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  39  40  41  42
M  SBL   1  1  43
M  SMT   1 OAc
M  SBV   1 43  -14.3456    9.3635
M  END
>  <MOL_ID>
molbank-2021-M1306-s003

>  <DOI>
10.3390/M1306

$$$$

File : molbank-2021-M1306-s003-mod.mol

 42 46  0  0  0  0  0  0  0  0999 V2000
    2.9646    5.7731   -5.7398 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2674    5.2682   -7.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307    5.2633   -8.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8292    4.6571   -7.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5470    5.1574   -5.9444 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8306    4.9685   -5.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4406    4.7135   -8.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4459    3.7149   -7.6054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7946    4.1208   -6.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5420    4.2771   -5.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7014    3.0526   -5.5357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0740    3.4974   -4.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8150    3.6729   -3.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8930    4.7173   -3.9103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9345    2.8164   -6.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9451    1.8722   -5.7324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3066    2.4264   -4.3724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0149    2.4808   -3.5161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1888    1.5174   -3.4962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9677    2.1307   -2.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5437    2.7473   -2.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7669    6.6693   -8.5789 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3871    4.3753   -9.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0585    3.2794   -5.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0601    3.5652   -7.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9389    1.7232   -5.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5487    1.4891   -3.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6675    2.0384   -1.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1692    6.6311   -5.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6011    5.4275   -6.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9764    3.7949   -4.4983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5796    4.4707   -4.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2602    2.2459    0.3254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6171    0.6183   -1.3679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4999   -0.0386   -1.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6885    0.4916   -0.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4002   -1.2219   -1.2411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6596    2.4523   -1.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2895    6.1112   -7.7481 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8290    4.8338   -6.8090 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5691    5.7877   -7.5036 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6816    6.6143   -8.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 11 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 12  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 18  1  0
  3 22  1  0
  3 23  1  0
 10 24  1  0
  4 25  1  0
 11 26  1  0
 18 27  1  0
 21 28  1  0
  5 29  1  0
  9 30  1  0
 17 31  1  0
 12 32  1  0
 28 33  1  0
 34 35  1  0
 35 36  1  0
 35 37  2  0
 28 34  1  0
 28 38  1  0
  2 39  1  0
 39 41  1  0
 40 41  2  0
 41 42  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  39  40  41  42
M  SBL   1  1  43
M  SMT   1 OAc
M  SBV   1 43  -14.3456    9.3635
M  END
>  <MOL_ID>
molbank-2021-M1306-s003-mod

>  <DOI>
10.3390/M1306

$$$$

File : molbank-2021-M1306-s002.mol

 42 46  0  0  0  0  0  0  0  0999 V2000
   -1.7885   -1.1911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7885   -2.0161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0741   -2.4286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3597   -2.0161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3597   -1.1911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0741   -0.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3548   -2.4286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0692   -2.0161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0692   -1.1911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3548   -0.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7836   -0.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7836    0.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0692    0.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3548    0.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4981   -1.1911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2125   -0.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2125    0.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4981    0.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8261    0.5987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4904    1.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6699    1.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4866   -3.1430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8604   -3.2255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3548   -1.6036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3597   -2.8411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7836   -1.6036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4981   -0.3661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2597    1.8683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3597   -0.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0692   -0.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5029   -2.4286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9269   -0.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7836    0.8714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5468    2.6411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3482    1.8047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8887    2.4865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0683    2.4297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2497    3.2255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0567    2.0814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2149   -2.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9269   -2.4286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2150   -1.1954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 11 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 12  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 18  1  0
  3 22  1  1
  3 23  1  6
 10 24  1  6
  4 25  1  6
 11 26  1  6
 18 27  1  6
 21 28  1  6
  5 29  1  1
  9 30  1  1
  2 31  1  1
 17 32  1  1
 12 33  1  1
 28 34  1  0
 35 36  1  0
 36 37  1  0
 36 38  2  0
 28 35  1  0
 28 39  1  1
 31 40  1  0
 40 41  1  0
 40 42  2  0
M  END
>  <MOL_ID>
molbank-2021-M1306-s002

>  <DOI>
10.3390/M1306

$$$$

File : molbank-2021-M1306-s002-mod.mol

 42 46  0  0  0  0  0  0  0  0999 V2000
   -3.8602   -4.2016    2.9615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5613   -5.0650    4.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2075   -4.5218    5.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9892   -3.0352    5.6144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2748   -2.1839    4.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4486   -2.7545    3.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6931   -2.4514    6.8366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0631   -1.0809    7.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2851   -0.1419    5.9460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7796   -0.7616    4.6539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5461    1.1867    6.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8146    2.1299    5.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3235    1.5018    3.7051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0362    0.1635    3.4690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9758    1.7992    7.5171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3827    3.1995    7.7340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7573    4.0764    6.5599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1428    3.4542    5.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1062    5.4720    6.5369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2999    5.8847    5.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3128    4.5614    4.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6820   -4.9188    5.5042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5062   -5.2418    6.6335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6743   -0.8704    4.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8931   -2.9070    5.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0407    0.9106    6.2892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0672    3.3107    5.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1341    4.5547    3.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7393   -2.1945    3.9685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7871    0.1755    5.8724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0461   -6.4173    3.9409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2743    4.2354    6.4564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8925    2.2998    4.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1080    3.6030    2.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2917    5.6372    2.3065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7768    5.4490    1.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2691    4.5255    0.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8770    6.3146    0.2443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8277    4.7431    4.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2143   -7.2604    3.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6472   -8.6762    3.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1186   -6.8842    2.9662 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 11 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 12  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 18  1  0
  3 22  1  0
  3 23  1  0
 10 24  1  0
  4 25  1  0
 11 26  1  0
 18 27  1  0
 21 28  1  0
  5 29  1  0
  9 30  1  0
  2 31  1  0
 17 32  1  0
 12 33  1  0
 28 34  1  0
 35 36  1  0
 36 37  1  0
 36 38  2  0
 28 35  1  0
 28 39  1  0
 31 40  1  0
 40 41  1  0
 40 42  2  0
M  END
>  <MOL_ID>
molbank-2021-M1306-s002-mod

>  <DOI>
10.3390/M1306

$$$$

File : molbank-2021-M1305-s002.mol

 22 24  0  0  0  0  0  0  0  0999 V2000
   -2.2295    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2295   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5150   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8006   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8006    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5150    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0861    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0861    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8006    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5150    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6985    0.1576    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1834    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6985    1.4924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0084    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4209    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2459    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8006    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9440   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6584   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9440   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2295   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  6  1  0
  7 11  1  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
  9 18  1  0
  2 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
M  END
>  <MOL_ID>
molbank-2021-M1305-s002

>  <DOI>
10.3390/M1305

$$$$

File : molbank-2021-M1305-s002-mod.mol

 22 24  0  0  0  0  0  0  0  0999 V2000
    2.4055    4.0420    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4343    5.4298    0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2390    6.1665    0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0350    5.5331    0.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0215    4.1327    0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1737    3.3761    0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2637    3.4509    0.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2721    2.0590    0.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0167    1.3803    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1184    2.0344    0.0023 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9305    4.0108    0.0487 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4940    2.3992    0.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5209    1.5664    0.0311 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9491    2.0070    0.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4291    1.8662    1.5007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9064    1.4680    1.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3865    1.3273    2.9570 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7309    6.1362    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7675    5.5030   -0.0121 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7643    7.4830    0.0085 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0739    8.1100   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  6  1  0
  7 11  1  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
  9 18  1  0
  2 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
M  END
>  <MOL_ID>
molbank-2021-M1305-s002-mod

>  <DOI>
10.3390/M1305

$$$$

File : molbank-2021-M1304-s002.mol

 28 31  0  0  0  0  0  0  0  0999 V2000
   -0.5635    0.2229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2965   -0.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5285   -0.5448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7714    0.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0965    0.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5197    0.5912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5930    1.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9187    1.8872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1699    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9920    2.7088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3171    3.1837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4311    2.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5050    2.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3904    4.0053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2533    1.6672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1946    0.1163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0241   -1.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7709   -1.2323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0149   -2.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8118   -2.2430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4317   -2.6131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5924   -1.1590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0668   -1.8339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7196   -2.5821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8980   -2.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4237   -1.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1946   -3.2570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8474   -4.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13  9  1  0
 11 14  2  0
 13 15  1  0
  6 16  1  0
  3 17  1  0
  2 18  1  0
 17 19  1  0
 19 20  2  0
 19 21  1  0
 18 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 18  1  0
 24 27  1  0
 27 28  1  0
M  END
>  <MOL_ID>
molbank-2021-M1304-s002

>  <DOI>
10.3390/M1304

$$$$

File : molbank-2021-M1304-s002-mod.mol

 28 31  0  0  0  0  0  0  0  0999 V2000
   -0.3605    5.3671    0.0660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7055    5.3209    0.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1195    4.0311    0.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9047    3.2158    0.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1607    4.1272    0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6584    1.8388   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6195    1.3663   -0.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6986    2.2470   -0.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4739    3.6330   -0.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9625    1.7761   -0.1873 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0189    2.6021   -0.2239 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8651    4.0029   -0.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6198    4.5418   -0.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1395    2.1298   -0.2934 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4245    6.0354   -0.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8130    0.8708    0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5412    3.5353    0.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5944    6.4992    0.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1182    3.4891   -1.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4441    3.8243   -2.1473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3811    3.0755   -1.3917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6072    6.5534    1.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4340    7.6545    1.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2603    8.7091    0.3461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2541    8.6592   -0.6097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4200    7.5638   -0.6785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0773    9.7927    0.4137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8432   10.8415   -0.5282 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13  9  1  0
 11 14  2  0
 13 15  1  0
  6 16  1  0
  3 17  1  0
  2 18  1  0
 17 19  1  0
 19 20  2  0
 19 21  1  0
 18 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 18  1  0
 24 27  1  0
 27 28  1  0
M  END
>  <MOL_ID>
molbank-2021-M1304-s002-mod

>  <DOI>
10.3390/M1304

$$$$

File : molbank-2021-M1303-s011.mol

 27 30  0  0  0  0  0  0  0  0999 V2000
   -4.1923   -0.7966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1923   -1.6216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4778   -2.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7634   -1.6216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7634   -0.7966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4778   -0.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0489   -2.0341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3344   -1.6216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3344   -0.7966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0489   -0.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6200   -2.0341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0489    0.4409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0489    0.7966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0489   -0.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7634   -0.4409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4778   -0.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4778    0.7966    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7634    1.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7634    2.0341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1923   -0.4409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1835   -0.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2525   -0.4262    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1835    0.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1835   -1.2344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5195   -1.8975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2739   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8572   -1.9487    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  2  0
 10 12  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 18 19  1  0
 16 20  1  0
 21 23  1  0
 21 22  1  0
 21 24  1  0
 24 25  2  0
 25 26  1  0
 26 22  1  0
 26 27  1  0
  9 21  1  0
 22 14  1  0
M  END
>  <MOL_ID>
molbank-2021-M1303-s011

>  <DOI>
10.3390/M1303

$$$$

File : molbank-2021-M1303-s011-mod.mol

 27 30  0  0  0  0  0  0  0  0999 V2000
    5.8942    5.1747   -3.5361 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7961    4.5237   -4.7567 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5585    3.1661   -4.8123 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4147    2.4387   -3.6384 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5135    3.0972   -2.4019 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7547    4.4716   -2.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1822    1.1087   -3.6749 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0455    0.3860   -2.5517 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1252    0.9726   -1.2795 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3593    2.3152   -1.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8414   -0.8123   -2.6396 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4470    2.9062    0.0480 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2245   -0.6640   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3892    0.0992   -0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2927    1.4268   -0.0122 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1105    2.0193    0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0160    1.3254    0.0093 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1572   -0.7064    0.0098 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0513    3.3725    0.0101 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9596    0.1257   -0.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6316   -0.5149   -0.0349 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1505    0.9743    1.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9133   -0.9904   -0.0577 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3008   -2.0588   -0.0570 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9155   -1.8926   -0.0383 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2591   -2.6067   -0.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  2  0
 10 12  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 18 19  1  0
 16 20  1  0
 21 23  1  0
 21 22  1  0
 21 24  1  0
 24 25  2  0
 25 26  1  0
 26 22  1  0
 26 27  1  0
  9 21  1  0
 22 14  1  0
M  END
>  <MOL_ID>
molbank-2021-M1303-s011-mod

>  <DOI>
10.3390/M1303

$$$$

File : molbank-2021-M1303-s010.mol

 34 38  0  0  0  0  0  0  0  0999 V2000
   -4.7432   -0.6119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7432   -1.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0287   -1.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3143   -1.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3143   -0.6119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0287   -0.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5998   -1.8494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8853   -1.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8853   -0.6119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5998   -0.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1708   -1.8494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5998    0.6256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6525    0.0398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7835    0.0230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6525    0.8648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6525   -0.7852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0505   -1.4483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8049   -0.9162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3882   -1.4995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8120    1.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8120    0.6119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5264    0.1994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2409    0.6119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2409    1.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5264    1.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9554    1.8494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8657    1.6435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2768    0.9315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0989    0.9315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5100    0.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3321    0.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7432    0.9315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3321    1.6435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5100    1.6435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  2  0
 10 12  1  0
  9 13  1  0
 13 15  1  0
 13 14  1  0
 13 16  1  0
 16 17  2  0
 17 18  1  0
 18 14  1  0
 18 19  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 24 26  1  0
 14 21  1  0
 20 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 29 34  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  8  27  28  29  30  31  32  33  34
M  SBL   1  1  30
M  SMT   1 OCH2C6H5
M  SBV   1 30  -26.4964   21.4983
M  END
>  <MOL_ID>
molbank-2021-M1303-s010

>  <DOI>
10.3390/M1303

$$$$

File : molbank-2021-M1303-s010-mod.mol

 34 38  0  0  0  0  0  0  0  0999 V2000
   -6.3176    4.3933   -3.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7155    4.6493   -4.6445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4188    5.1156   -4.7058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7039    5.3324   -3.5354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3126    5.0729   -2.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6259    4.6016   -2.2488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4335    5.7890   -3.5774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7266    6.0104   -2.4576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2631    5.7693   -1.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5445    5.3065   -1.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5853    6.4275   -2.5504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0893    5.0712    0.1514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4329    6.0252    0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2192    5.1884    0.0317 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2522    5.7514    1.3105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9351    7.4064    0.0508 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2963    7.4030    0.0392 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8375    6.1169    0.0323 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7829    5.8998    0.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1127    3.1785    0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1375    3.7983    0.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2459    3.0759    0.0306 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2133    1.7562    0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0126    1.0758    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1764    1.7929    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2516    3.9219    0.0012 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4907    3.2103   -0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6339    4.1923   -0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1701    4.6362    1.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2189    5.5366    1.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7316    5.9931   -0.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1954    5.5492   -1.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1500    4.6447   -1.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  2  0
 10 12  1  0
  9 13  1  0
 13 15  1  0
 13 14  1  0
 13 16  1  0
 16 17  2  0
 17 18  1  0
 18 14  1  0
 18 19  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 24 26  1  0
 14 21  1  0
 20 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 29 34  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  8  27  28  29  30  31  32  33  34
M  SBL   1  1  30
M  SMT   1 OCH2C6H5
M  SBV   1 30  -26.4964   21.4983
M  END
>  <MOL_ID>
molbank-2021-M1303-s010-mod

>  <DOI>
10.3390/M1303

$$$$

File : molbank-2021-M1303-s009.mol

 27 30  0  0  0  0  0  0  0  0999 V2000
   -4.3493   -0.6119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3493   -1.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6348   -1.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9204   -1.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9204   -0.6119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6348   -0.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2059   -1.8494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4914   -1.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4914   -0.6119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2059   -0.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7769   -1.8494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2059    0.6256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2586    0.0398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1774    0.0230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2586    0.8648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2586   -0.7852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4444   -1.4483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1988   -0.9162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7821   -1.4995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2059    1.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2059    0.6119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9204    0.1994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6348    0.6119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6348    1.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9204    1.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4914    1.8494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3493    1.8494    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  2  0
 10 12  1  0
  9 13  1  0
 13 15  1  0
 13 14  1  0
 13 16  1  0
 16 17  2  0
 17 18  1  0
 18 14  1  0
 18 19  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 20 26  1  0
 24 27  1  0
 14 21  1  0
M  END
>  <MOL_ID>
molbank-2021-M1303-s009

>  <DOI>
10.3390/M1303

$$$$

File : molbank-2021-M1303-s009-mod.mol

 27 30  0  0  0  0  0  0  0  0999 V2000
    2.1277    7.1452    3.5659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6415    6.6871    4.7813 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6617    5.7173    4.8262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1532    5.1902    3.6465 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6453    5.6531    2.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6368    6.6354    2.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8067    4.2405    3.6725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3156    3.7215    2.5437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8715    4.1279    1.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0984    5.0866    1.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1839    2.8701    2.6222 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5411    5.5017   -0.0361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4653    3.5150    0.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2339    2.0590    0.0191 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8696    4.1621   -1.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9261    3.6617    0.0368 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4542    2.5493    0.0333 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5274    1.5062    0.0226 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7394    0.5597    0.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0168    1.3866    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1135    2.0763    0.0026 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2893    1.4778   -0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3824    0.0995   -0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2197   -0.6605   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9215   -0.5639    0.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0749   -0.7437   -0.0401 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  2  0
 10 12  1  0
  9 13  1  0
 13 15  1  0
 13 14  1  0
 13 16  1  0
 16 17  2  0
 17 18  1  0
 18 14  1  0
 18 19  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 20 26  1  0
 24 27  1  0
 14 21  1  0
M  END
>  <MOL_ID>
molbank-2021-M1303-s009-mod

>  <DOI>
10.3390/M1303

$$$$

File : molbank-2021-M1303-s008.mol

 27 30  0  0  0  0  0  0  0  0999 V2000
   -4.3493   -0.6119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3493   -1.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6348   -1.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9204   -1.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9204   -0.6119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6348   -0.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2059   -1.8494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4914   -1.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4914   -0.6119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2059   -0.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7769   -1.8494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2059    0.6256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2586    0.0398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1774    0.0230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2586    0.8648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2586   -0.7852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4444   -1.4483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1988   -0.9162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7821   -1.4995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2059    1.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2059    0.6119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9204    0.1994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6348    0.6119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6348    1.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9204    1.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4914    1.8494    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.3493    1.8494    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  2  0
 10 12  1  0
  9 13  1  0
 13 15  1  0
 13 14  1  0
 13 16  1  0
 16 17  2  0
 17 18  1  0
 18 14  1  0
 18 19  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 20 26  1  0
 24 27  1  0
 14 21  1  0
M  END
>  <MOL_ID>
molbank-2021-M1303-s008

>  <DOI>
10.3390/M1303

$$$$

File : molbank-2021-M1303-s008-mod.mol

 27 30  0  0  0  0  0  0  0  0999 V2000
    4.7417    7.0511   -4.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5585    6.3101   -5.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2572    4.9656   -5.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1342    4.3424   -3.9156 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3190    5.0921   -2.7426 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6241    6.4520   -2.8234 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8400    3.0268   -3.8331 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7219    2.4038   -2.6497 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8860    3.0857   -1.4344 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1859    4.4200   -1.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4598    1.2138   -2.6304 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3555    5.1012   -0.2846 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7386    2.3495   -0.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3847    1.7775   -0.0107 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0250    3.2857    1.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6391    1.1907   -0.0868 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9791    0.1567    0.0213 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6046    0.3909    0.0765 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9169   -0.2880    0.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5660    2.7622    1.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1687    2.4535    0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5952    2.7967   -1.1386 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5575    3.4385   -1.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2115    3.7773   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6463    3.4303    1.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3209    2.3092    2.7164 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7274    4.6216   -0.0570 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  2  0
 10 12  1  0
  9 13  1  0
 13 15  1  0
 13 14  1  0
 13 16  1  0
 16 17  2  0
 17 18  1  0
 18 14  1  0
 18 19  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 20 26  1  0
 24 27  1  0
 14 21  1  0
M  END
>  <MOL_ID>
molbank-2021-M1303-s008-mod

>  <DOI>
10.3390/M1303

$$$$

File : molbank-2021-M1303-s007.mol

 27 30  0  0  0  0  0  0  0  0999 V2000
   -4.3493   -0.6119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3493   -1.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6348   -1.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9204   -1.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9204   -0.6119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6348   -0.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2059   -1.8494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4914   -1.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4914   -0.6119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2059   -0.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7769   -1.8494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2059    0.6256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2586    0.0398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1774    0.0230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2586    0.8648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2586   -0.7852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4444   -1.4483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1988   -0.9162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7821   -1.4995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2059    1.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2059    0.6119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9204    0.1994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6348    0.6119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6348    1.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9204    1.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4914    1.8494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3493    1.8494    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  2  0
 10 12  1  0
  9 13  1  0
 13 15  1  0
 13 14  1  0
 13 16  1  0
 16 17  2  0
 17 18  1  0
 18 14  1  0
 18 19  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 20 26  1  0
 24 27  1  0
 14 21  1  0
M  END
>  <MOL_ID>
molbank-2021-M1303-s007

>  <DOI>
10.3390/M1303

$$$$

File : molbank-2021-M1303-s007-mod.mol

 27 30  0  0  0  0  0  0  0  0999 V2000
    2.1271    7.1453    3.5659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6410    6.6873    4.7813 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6612    5.7174    4.8262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1528    5.1903    3.6465 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6448    5.6532    2.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6363    6.6356    2.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8070    4.2405    3.6725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3159    3.7215    2.5437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8719    4.1280    1.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0979    5.0867    1.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1842    2.8700    2.6222 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5407    5.5018   -0.0361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4656    3.5150    0.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2341    2.0590    0.0191 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8699    4.1621   -1.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9264    3.6616    0.0368 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4544    2.5492    0.0333 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5276    1.5061    0.0226 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7396    0.5596    0.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0168    1.3866    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1134    2.0764    0.0026 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2893    1.4781   -0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3825    0.0995   -0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2197   -0.6606   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9215   -0.5639    0.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9363   -0.6745   -0.0385 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  2  0
 10 12  1  0
  9 13  1  0
 13 15  1  0
 13 14  1  0
 13 16  1  0
 16 17  2  0
 17 18  1  0
 18 14  1  0
 18 19  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 20 26  1  0
 24 27  1  0
 14 21  1  0
M  END
>  <MOL_ID>
molbank-2021-M1303-s007-mod

>  <DOI>
10.3390/M1303

$$$$

File : molbank-2021-M1303-s006.mol

 23 25  0  0  0  0  0  0  0  0999 V2000
   -3.7949   -0.8166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7949   -1.6416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0804   -2.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3660   -1.6416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3660   -0.8166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0804   -0.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6515   -2.0541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9370   -1.6416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9370   -0.8166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6515   -0.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2225   -2.0541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6515    0.4209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2225   -0.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691    0.8166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691   -0.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2835   -0.4209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980   -0.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    0.8166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2835    1.2291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546   -0.4209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2225    0.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2835    2.0541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7949   -0.2219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  2  0
 10 12  1  0
  9 13  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 15 20  1  0
 13 20  2  0
 13 21  1  0
 19 22  1  0
 17 23  1  0
M  END
>  <MOL_ID>
molbank-2021-M1303-s006

>  <DOI>
10.3390/M1303

$$$$

File : molbank-2021-M1303-s006-mod.mol

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.6587   -1.0519   -2.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9433   -1.6523   -0.8340 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1284   -1.4453    0.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0110   -0.6300    0.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7230   -0.0169   -1.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5564   -0.2375   -2.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1991   -0.4280    1.2132 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5295    0.7457    1.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0714    1.2468    0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5434    0.8525   -1.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4267    1.3714    2.2924 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0726    1.2539   -2.3946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2461    2.1166    0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0662    5.5998    0.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1996    4.2079    0.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4192    3.6721    0.4019 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4851    4.4417    0.5332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3937    5.7617    0.5646 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2152    6.3689    0.4648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1017    3.4099    0.1609 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6234    1.5247   -0.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1353    7.7216    0.4983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7056    3.8636    0.6382 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  2  0
 10 12  1  0
  9 13  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 15 20  1  0
 13 20  2  0
 13 21  1  0
 19 22  1  0
 17 23  1  0
M  END
>  <MOL_ID>
molbank-2021-M1303-s006-mod

>  <DOI>
10.3390/M1303

$$$$

File : molbank-2021-M1303-s005.mol

 30 33  0  0  0  0  0  0  0  0999 V2000
   -4.1474   -0.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1474   -1.2291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4329   -1.6416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7185   -1.2291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7185   -0.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4329    0.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0040   -1.6416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2895   -1.2291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2895   -0.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0040    0.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5751   -1.6416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0040    0.8334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5751    0.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166    1.2291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166    0.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9310   -0.0084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6455    0.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6455    1.2291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9310    1.6416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3600    1.6416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5021   -0.0084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5751    0.8334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2699    1.4364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6810    0.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5031    0.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9142    0.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7363    0.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1474    0.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7363    1.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9142    1.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  2  0
 10 12  1  0
  9 13  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 18 20  1  0
 15 21  1  0
 13 21  2  0
 13 22  1  0
 14 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 25 30  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  8  23  24  25  26  27  28  29  30
M  SBL   1  1  25
M  SMT   1 OCH2C6H5
M  SBV   1 25  -16.0839   21.7846
M  END
>  <MOL_ID>
molbank-2021-M1303-s005

>  <DOI>
10.3390/M1303

$$$$

File : molbank-2021-M1303-s005-mod.mol

 30 33  0  0  0  0  0  0  0  0999 V2000
   -0.7799   11.7459    1.4274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4635   12.2162    0.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0353   11.3382   -0.5821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9295    9.9698   -0.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2330    9.4908    0.7467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6602   10.3921    1.6492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4953    9.0993   -1.2466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9061    7.8851   -1.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4641    7.2135   -0.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1163    8.0407    0.9552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7493    7.3618   -2.4470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6946    7.5274    2.1301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3845    5.7553   -0.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8173    3.1021   -1.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2863    3.7660   -0.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3059    3.0748    0.0207 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3193    1.7569    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2619    1.0382   -0.5176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8264    1.7149   -1.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2844   -0.0416   -0.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3136    5.1310   -0.4508 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5366    4.9730    0.5422 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8614    3.8061   -1.5434 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9465    3.0532   -2.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0034    3.9961   -2.6039 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0201    4.4177   -1.7675 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9898    5.2823   -2.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9429    5.7252   -3.5484 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9262    5.3036   -4.3848 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9594    4.4349   -3.9140 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  2  0
 10 12  1  0
  9 13  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 18 20  1  0
 15 21  1  0
 13 21  2  0
 13 22  1  0
 14 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 25 30  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  8  23  24  25  26  27  28  29  30
M  SBL   1  1  25
M  SMT   1 OCH2C6H5
M  SBV   1 25  -16.0839   21.7846
M  END
>  <MOL_ID>
molbank-2021-M1303-s005-mod

>  <DOI>
10.3390/M1303

$$$$

File : molbank-2021-M1303-s004.mol

 23 25  0  0  0  0  0  0  0  0999 V2000
   -3.7537   -0.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7537   -1.2291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0392   -1.6416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3247   -1.2291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3247   -0.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0392    0.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6103   -1.6416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8958   -1.2291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8958   -0.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6103    0.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1813   -1.6416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6103    0.8334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1813    0.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6103    1.2291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6103    0.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3247   -0.0084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0392    0.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0392    1.2291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3247    1.6416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8958    1.6416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7537    1.6416    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.8958   -0.0084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1813    0.8334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  2  0
 10 12  1  0
  9 13  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 14 20  1  0
 18 21  1  0
 15 22  1  0
 13 22  2  0
 13 23  1  0
M  END
>  <MOL_ID>
molbank-2021-M1303-s004

>  <DOI>
10.3390/M1303

$$$$

File : molbank-2021-M1303-s004-mod.mol

 23 25  0  0  0  0  0  0  0  0999 V2000
   -6.6861    9.5446   -0.4574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7526    8.7249   -0.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5432    7.4075    0.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2553    6.8909    0.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1731    7.7188   -0.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4001    9.0523   -0.4483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0374    5.6021    0.6073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9506    5.0000    0.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6958    5.7665    0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8118    7.1650   -0.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0072    3.8577   -0.3484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7244    7.9613   -0.1493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3912    5.1050    0.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2189    3.3589   -2.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7128    3.9301   -1.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0610    3.7789    0.0923 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0589    3.0882    0.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000    2.4922   -0.9604 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9515    2.6249   -2.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7459    3.4860   -3.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2087    1.5060   -0.8367 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.8703    4.6542   -1.0890 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6473    4.9428    1.3235 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  2  0
 10 12  1  0
  9 13  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 14 20  1  0
 18 21  1  0
 15 22  1  0
 13 22  2  0
 13 23  1  0
M  END
>  <MOL_ID>
molbank-2021-M1303-s004-mod

>  <DOI>
10.3390/M1303

$$$$

File : molbank-2021-M1303-s003.mol

 23 25  0  0  0  0  0  0  0  0999 V2000
   -3.7537   -0.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7537   -1.2291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0392   -1.6416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3247   -1.2291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3247   -0.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0392    0.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6103   -1.6416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8958   -1.2291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8958   -0.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6103    0.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1813   -1.6416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6103    0.8334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1813    0.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6103    1.2291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6103    0.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3247   -0.0084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0392    0.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0392    1.2291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3247    1.6416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8958    1.6416    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7537    1.6416    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8958   -0.0084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1813    0.8334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  2  0
 10 12  1  0
  9 13  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 14 20  1  0
 18 21  1  0
 15 22  1  0
 13 22  2  0
 13 23  1  0
M  END
>  <MOL_ID>
molbank-2021-M1303-s003

>  <DOI>
10.3390/M1303

$$$$

File : molbank-2021-M1303-s003-mod.mol

 23 25  0  0  0  0  0  0  0  0999 V2000
   -1.9341    9.8690    0.6428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7123   10.4303    0.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3485    9.6318   -0.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1985    8.2528   -0.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0378    7.6814    0.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1046    8.5029    0.6134 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2301    7.4603   -0.4898 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2551    6.2095    0.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0108    5.4616    0.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1894    6.2200    0.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2938    5.7157    0.4274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4029    5.6336    0.2709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0407    3.9994    0.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5062    1.2260    2.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2169    1.9491    1.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0331    1.3208   -0.0607 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1156    0.0090   -0.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3986   -0.7672    0.9551 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5982   -0.1525    2.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7457    2.0462    3.7691 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5039   -2.4940    0.8120 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1226    3.3105    1.1510 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2596    3.2871   -1.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  2  0
 10 12  1  0
  9 13  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 14 20  1  0
 18 21  1  0
 15 22  1  0
 13 22  2  0
 13 23  1  0
M  END
>  <MOL_ID>
molbank-2021-M1303-s003-mod

>  <DOI>
10.3390/M1303

$$$$

File : molbank-2021-M1303-s002.mol

 23 25  0  0  0  0  0  0  0  0999 V2000
   -3.7537   -0.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7537   -1.2291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0392   -1.6416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3247   -1.2291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3247   -0.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0392    0.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6103   -1.6416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8958   -1.2291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8958   -0.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6103    0.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1813   -1.6416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6103    0.8334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1813    0.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6103    1.2291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6103    0.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3247   -0.0084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0392    0.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0392    1.2291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3247    1.6416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8958    1.6416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7537    1.6416    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8958   -0.0084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1813    0.8334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  2  0
 10 12  1  0
  9 13  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 14 20  1  0
 18 21  1  0
 15 22  1  0
 13 22  2  0
 13 23  1  0
M  END
>  <MOL_ID>
molbank-2021-M1303-s002

>  <DOI>
10.3390/M1303

$$$$

File : molbank-2021-M1303-s002-mod.mol

 23 25  0  0  0  0  0  0  0  0999 V2000
   -6.6867    9.5436   -0.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7533    8.7241   -0.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5439    7.4068    0.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2560    6.8904    0.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1737    7.7183   -0.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4006    9.0516   -0.4534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0382    5.6017    0.6032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9509    4.9997    0.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6962    5.7663    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8123    7.1646   -0.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0071    3.8569   -0.3500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7250    7.9611   -0.1519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3915    5.1048    0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2187    3.3578   -2.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7127    3.9298   -1.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0612    3.7790    0.0913 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0587    3.0885    0.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6003    2.4920   -0.9605 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9519    2.6243   -2.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7460    3.4839   -3.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0772    1.5868   -0.8463 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.8703    4.6537   -1.0908 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6479    4.9432    1.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  2  0
 10 12  1  0
  9 13  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 14 20  1  0
 18 21  1  0
 15 22  1  0
 13 22  2  0
 13 23  1  0
M  END
>  <MOL_ID>
molbank-2021-M1303-s002-mod

>  <DOI>
10.3390/M1303

$$$$

File : molbank-2021-M1302-s002.mol

 24 26  0  0  0  0  0  0  0  0999 V2000
    0.0149    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8118    0.6115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7820    0.6115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0149    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0253   -0.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8222   -0.3989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4055    0.1844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1920    0.9813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    1.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6996   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6996   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0149   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7294   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7294   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3654    1.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1623    0.9813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3758    0.1844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7924   -0.3989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9955   -0.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0149    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1744   -0.0274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9966   -0.0274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2024   -0.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9966   -0.2419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  2  1  0
  4 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  4  1  0
  3 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19  3  1  0
  1 20  1  0
 17 21  1  0
 21 22  3  0
  7 23  1  0
 23 24  3  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  21  22
M  SBL   1  1  23
M  SMT   1 CN
M  SBV   1 23  -22.1058    8.7895
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  23  24
M  SBL   2  1  25
M  SMT   2 CN
M  SBV   2 25  -20.5103    8.7878
M  END
>  <MOL_ID>
molbank-2021-M1302-s002

>  <DOI>
10.3390/M1302

$$$$

File : molbank-2021-M1302-s002-mod.mol

 24 26  0  0  0  0  0  0  0  0999 V2000
   -1.2947   -0.7718    0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0341   -0.0101    0.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9649   -2.2291   -0.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9084   -0.2213   -1.2511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0969    1.3475    0.5889 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0530    2.0509    0.8818 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2824    1.3898    0.9157 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3384    0.0194    0.6534 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1806   -0.6717    0.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1503   -0.6588   -1.6857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6817   -0.1308   -2.8471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0219    0.7776   -3.5388 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8390    1.2168   -3.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2473    0.7390   -2.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4252   -3.1675    0.7206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1275   -4.5032    0.5467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3593   -4.9072   -0.5471 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1024   -3.9548   -1.4578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2080   -2.6232   -1.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2861   -0.6245    1.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0467   -6.2921   -0.7342 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2013   -7.3908   -0.8826 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4802    2.1136    1.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4304    2.6877    1.4597 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  2  1  0
  4 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  4  1  0
  3 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19  3  1  0
  1 20  1  0
 17 21  1  0
 21 22  3  0
  7 23  1  0
 23 24  3  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  21  22
M  SBL   1  1  23
M  SMT   1 CN
M  SBV   1 23  -22.1058    8.7895
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  23  24
M  SBL   2  1  25
M  SMT   2 CN
M  SBV   2 25  -20.5103    8.7878
M  END
>  <MOL_ID>
molbank-2021-M1302-s002-mod

>  <DOI>
10.3390/M1302

$$$$

File : molbank-2021-M1301-s002.mol

 15 14  0  0  0  0  0  0  0  0999 V2000
    0.0380   -0.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7870   -0.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0420   -1.1930    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.3745   -1.6779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2929   -1.1930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8266   -1.4479    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.5229    0.2591    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
   -1.2720    0.2591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3434    0.1729    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.6778   -0.5782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8266    0.8380    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.1873    1.0128    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.6706    1.6779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6303    1.0987    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2974    1.2086    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  1  2  0
  3  6  1  0
  1  7  1  0
  2  8  1  0
  9 10  2  0
  9 11  1  0
  7  9  1  0
 12 13  2  0
 12 14  1  0
  7 12  1  0
M  CHG  8   3   1   6  -1   7  -1   9   1  11  -1  12   1  14  -1  15   1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  1   8
M  SBL   1  1   8
M  SMT   1 Me
M  SBV   1  8  -17.5028   13.9953
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  3   9  10  11
M  SBL   2  1  11
M  SMT   2 NO2
M  SBV   2 11  -16.1974   13.2417
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  3  12  13  14
M  SBL   3  1  14
M  SMT   3 NO2
M  SBV   3 14  -17.3534   14.0816
M  END
>  <MOL_ID>
molbank-2021-M1301-s002

>  <DOI>
10.3390/M1301

$$$$

File : molbank-2021-M1301-s002-mod.mol

 15 14  0  0  0  0  0  0  0  0999 V2000
   -0.7395    3.5586   -0.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586    2.3253   -0.8440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4845    1.4836   -1.0767 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.5777    2.0337   -0.9061 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5248    3.1930   -0.5671 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6497    0.1345   -1.4739 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.2943    4.8715   -0.0923 C   0  5  0  0  0  0  0  0  0  0  0  0
   -2.9448    2.0928   -0.9332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5496    5.9859   -0.2390 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.5814    5.9083   -0.6845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0077    7.0701    0.0741 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.5463    4.9573    0.4009 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.0394    4.0059    0.9799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1842    5.9863    0.2674 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.5814   12.0701    5.9799 K   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  1  2  0
  3  6  1  0
  1  7  1  0
  2  8  1  0
  9 10  2  0
  9 11  1  0
  7  9  1  0
 12 13  2  0
 12 14  1  0
  7 12  1  0
M  CHG  8   3   1   6  -1   7  -1   9   1  11  -1  12   1  14  -1  15   1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  1   8
M  SBL   1  1   8
M  SMT   1 Me
M  SBV   1  8  -17.5028   13.9953
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  3   9  10  11
M  SBL   2  1  11
M  SMT   2 NO2
M  SBV   2 11  -16.1974   13.2417
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  3  12  13  14
M  SBL   3  1  14
M  SMT   3 NO2
M  SBV   3 14  -17.3534   14.0816
M  END
>  <MOL_ID>
molbank-2021-M1301-s002-mod

>  <DOI>
10.3390/M1301

$$$$

File : molbank-2021-M1300-s002.mol

 52 57  0  0  0  0  0  0  0  0999 V2000
    0.8161    0.6210    0.8283 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5978    1.6669    1.6097 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1205    1.6378    1.6097 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8625    0.5623    0.8281 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0808   -0.4837    0.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5571   -0.4541    0.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3466    0.2794    0.6407 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4821   -0.9413   -0.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0818   -1.4130   -0.6236 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7755   -1.5000   -0.7342 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9022    2.6836    2.3910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7066    0.6501    0.8283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4457    1.8290    1.4455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9684    1.8582    1.4456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7521    0.7085    0.8284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0130   -0.4704    0.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4902   -0.4996    0.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2464    0.4577    0.6803 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4318   -0.8766   -0.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0505   -1.4498   -0.3183 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7075    3.0371    2.0627 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6702    1.0435    0.6407 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7891   -1.5788   -0.7075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7634   -1.5236   -0.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3271    1.5384    0.6803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7512   -1.6785   -0.4060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0692   -0.8261   -0.0286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4008   -1.4731   -0.3849 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7066   -0.7756   -0.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0382   -1.4226   -0.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0640   -2.7670   -1.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7581   -3.4644   -1.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4265   -2.8175   -1.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4457    0.4033    0.5886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9230    0.3741    0.5886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6875   -3.9964   -1.7147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9038   -2.8466   -1.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1195   -0.9918   -0.2565 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4265   -1.6293   -0.7075 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7570   -1.0423   -0.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0640   -1.6798   -0.7075 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0405   -2.9043   -1.6097 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7101   -3.4913   -2.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4031   -2.8538   -1.6097 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8804   -2.8247   -1.6097 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6214   -3.8997   -2.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0159    0.0327    0.5248 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5386    0.0035    0.5248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9286    2.7166    2.3366 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2083    3.5325    2.3366 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1127    3.9964    2.3366 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3512    1.9007    2.3366 F   0  0  0  0  0  0  0  0  0  0  0  0
 49 50  1  0
 49 51  1  0
 49 52  1  0
  2 49  1  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  6 10  2  0
  3 11  2  0
  1 12  1  0
 15 18  1  0
 19 20  2  0
 20 16  1  0
 14 21  2  0
  7 22  1  0
  8 23  1  0
 19 24  1  0
 19 18  1  0
 18 25  1  0
 17 26  2  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 28  1  0
 29 34  1  0
 29 35  1  0
 33 36  1  0
 33 37  1  0
 23 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 39  1  0
 44 45  1  0
 44 46  1  0
 40 47  1  0
 40 48  1  0
 15 16  2  0
 15 14  1  0
 16 17  1  0
 14 13  1  0
 13 12  2  0
 17 12  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  49  50  51  52
M  SBL   1  1   4
M  SMT   1 CF3
M  SBV   1   4    0.6692   -1.0497
M  END
>  <MOL_ID>
molbank-2021-M1300-s002

>  <DOI>
10.3390/M1300

$$$$

File : molbank-2021-M1300-s002-mod.mol

 52 57  0  0  0  0  0  0  0  0999 V2000
   -3.7795    2.2744    0.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7786    1.7443    1.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1737    2.1648    0.8117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4943    3.1642   -0.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4835    3.7126   -0.9919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0844    3.2891   -0.7708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6608    3.7421   -0.6400 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3476    4.6016   -1.6298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0569    4.5823   -1.8364 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1900    3.7653   -1.4393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0618    1.6850    1.4900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3890    1.8460    0.4909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7655    2.1477    1.6596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3749    1.7245    1.8932 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3491    0.9706    0.8597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2760    0.6569   -0.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6709    1.0898   -0.5667 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6135    0.4523    0.7821 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7289   -0.1463   -0.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6081   -0.0236   -1.0814 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1753    1.9986    2.9426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0019    3.4753   -0.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3349    5.4550   -2.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9625   -0.8494   -0.9249 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6496    0.5331    1.8146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2291    0.8217   -1.6107 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9118   -2.2278   -0.5511 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678   -3.0073   -0.9940 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7862   -3.5984    0.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9300   -4.5060   -0.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4421   -5.4905   -1.3905 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9367   -4.6939   -2.5921 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7778   -3.7908   -2.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3984   -2.4566    0.9574 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8390   -4.3808    1.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5131   -4.6360   -1.9846 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5045   -2.8177   -3.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4873    6.7093   -1.7162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4290    7.6196   -2.3679 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5336    7.9756   -1.5014 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4689    9.0104   -2.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6653   10.1867   -2.6735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7152    9.6609   -3.7479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7550    8.6366   -3.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6908    9.3592   -2.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0247    7.9419   -4.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3639    6.7015   -1.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0305    8.4872   -0.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4570    0.7192    2.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0457    1.3680    3.2484 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5962   -0.0473    2.3474 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4306   -0.1148    1.6229 F   0  0  0  0  0  0  0  0  0  0  0  0
 49 50  1  0
 49 51  1  0
 49 52  1  0
  2 49  1  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  6 10  2  0
  3 11  2  0
  1 12  1  0
 15 18  1  0
 19 20  2  0
 20 16  1  0
 14 21  2  0
  7 22  1  0
  8 23  1  0
 19 24  1  0
 19 18  1  0
 18 25  1  0
 17 26  2  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 28  1  0
 29 34  1  0
 29 35  1  0
 33 36  1  0
 33 37  1  0
 23 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 39  1  0
 44 45  1  0
 44 46  1  0
 40 47  1  0
 40 48  1  0
 15 16  2  0
 15 14  1  0
 16 17  1  0
 14 13  1  0
 13 12  2  0
 17 12  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  49  50  51  52
M  SBL   1  1   4
M  SMT   1 CF3
M  SBV   1   4    0.6692   -1.0497
M  END
>  <MOL_ID>
molbank-2021-M1300-s002-mod

>  <DOI>
10.3390/M1300

$$$$

File : molbank-2021-M1299-s002.mol

 46 50  0  0  0  0  0  0  0  0999 V2000
   -4.3104   -3.6022   -0.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2294   -4.9409   -0.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0279   -5.5383   -0.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8998   -4.8057   -0.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9814   -3.4568   -0.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1895   -2.8649   -0.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7755   -5.3928   -0.0185 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2486   -4.6563   -0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1818   -3.3150   -0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9396   -2.7333   -0.0167 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5414   -5.0015    0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2618   -3.8699    0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4322   -2.8099    0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1231   -6.2074    0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4657   -6.2591    0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1955   -5.1294    0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6014   -3.9235    0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8497   -1.6158    0.0098 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0023   -0.6945    0.0029 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4280    0.4977    0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6405    1.5923    0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1821    2.8248    0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4148    3.9266    0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9270    3.8425   -0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4665    2.6105   -0.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7029    1.5069   -0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8448    5.0498   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1782    6.4313    0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2968   -3.1090   -0.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1495   -5.5490   -0.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9780   -6.6408   -0.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2723   -1.7641   -0.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5208   -7.1297    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9731   -7.2386    0.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2968   -5.1926    0.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2091   -3.0045    0.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5245    0.6402    0.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2782    2.9574    0.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9182    4.9058    0.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5644    2.5005   -0.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2165    0.5304   -0.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4898    4.9857   -0.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5170    4.9734    0.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9470    7.2386    0.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5601    6.5750    0.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5370    6.5908   -0.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  6  1  1  0
  1 29  1  0
  2  3  1  0
  2 30  1  0
  3  4  2  0
  3 31  1  0
  4  5  1  0
  4  7  1  0
  5  6  2  0
 10  5  1  0
  6 32  1  0
  7  8  2  0
  8  9  1  0
  8 11  1  0
  9 10  2  0
 13  9  1  0
 11 12  2  0
 11 14  1  0
 12 13  1  0
 17 12  1  0
 13 18  2  0
 14 15  2  0
 14 33  1  0
 15 16  1  0
 15 34  1  0
 16 17  2  0
 16 35  1  0
 17 36  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 37  1  0
 21 22  1  0
 21 26  2  0
 22 23  2  0
 22 38  1  0
 23 24  1  0
 23 39  1  0
 24 25  2  0
 24 27  1  0
 25 26  1  0
 25 40  1  0
 26 41  1  0
 27 28  1  0
 27 42  1  0
 27 43  1  0
 28 44  1  0
 28 45  1  0
 28 46  1  0
M  END
>  <MOL_ID>
molbank-2021-M1299-s002

>  <DOI>
10.3390/M1299

$$$$

File : molbank-2021-M1299-s002-mod.mol

 46 50  0  0  0  0  0  0  0  0999 V2000
   -6.1012    2.8926    0.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9975    1.8258    0.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5541    0.5389    0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1727    0.2743    0.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2602    1.3605    0.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7575    2.6769    0.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7264   -0.9873    0.0408 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4289   -1.2246    0.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4883   -0.1016    0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9418    1.1367    0.0355 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6383   -2.4749    0.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2700   -2.1489   -0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1290   -0.6778    0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0247   -3.8137    0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0685   -4.8097   -0.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7214   -4.4890   -0.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3182   -3.1689   -0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0154    1.2858    0.0091 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1120    1.9573    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0921    3.4253    0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2929    4.1459    0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2650    5.5239    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0545    6.1957    0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1373    5.4912    0.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1279    4.1130    0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0341    7.7025    0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0137    8.2197   -1.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4780    3.9047    0.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0593    2.0229    0.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2614   -0.2773    0.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0747    3.5136    0.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0732   -4.0726    0.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3732   -5.8458   -0.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0179   -5.2761   -0.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7339   -2.9256   -0.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0545    1.4301   -0.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2380    3.6234   -0.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1901    6.0812    0.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0772    6.0231    0.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0585    3.5650    0.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1441    8.0511    0.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9238    8.0754    0.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9989    9.3096   -1.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9037    7.8711   -1.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1239    7.8469   -1.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  6  1  1  0
  1 29  1  0
  2  3  1  0
  2 30  1  0
  3  4  2  0
  3 31  1  0
  4  5  1  0
  4  7  1  0
  5  6  2  0
 10  5  1  0
  6 32  1  0
  7  8  2  0
  8  9  1  0
  8 11  1  0
  9 10  2  0
 13  9  1  0
 11 12  2  0
 11 14  1  0
 12 13  1  0
 17 12  1  0
 13 18  2  0
 14 15  2  0
 14 33  1  0
 15 16  1  0
 15 34  1  0
 16 17  2  0
 16 35  1  0
 17 36  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 37  1  0
 21 22  1  0
 21 26  2  0
 22 23  2  0
 22 38  1  0
 23 24  1  0
 23 39  1  0
 24 25  2  0
 24 27  1  0
 25 26  1  0
 25 40  1  0
 26 41  1  0
 27 28  1  0
 27 42  1  0
 27 43  1  0
 28 44  1  0
 28 45  1  0
 28 46  1  0
M  END
>  <MOL_ID>
molbank-2021-M1299-s002-mod

>  <DOI>
10.3390/M1299

$$$$

File : molbank-2021-M1298-s002.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 2.027223 0.133449 0.000000 0
M  V30 2 C 1.598209 0.834772 0.000000 0
M  V30 3 N 0.798638 0.643474 0.000000 0
M  V30 4 N 0.733491 -0.176076 0.000000 0
M  V30 5 C 1.492799 -0.491289 0.000000 0
M  V30 6 N -0.690030 -0.212235 0.000000 0
M  V30 7 C -1.432355 -0.565592 0.000000 0
M  V30 8 C -1.997807 0.031207 0.000000 0
M  V30 9 C -1.604953 0.753407 0.000000 0
M  V30 10 N -0.796702 0.602951 0.000000 0
M  V30 11 C 0.032169 -0.605091 0.000000 0
M  V30 12 C -2.812994 -0.075465 0.000000 0
M  V30 13 C 2.846774 0.068302 0.000000 0
M  V30 14 O -3.312967 0.577172 0.000000 0
M  V30 15 O -3.128206 -0.834772 0.000000 0
M  V30 16 O 3.312967 0.745481 0.000000 0
M  V30 17 O 3.200130 -0.674022 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 3 4
M  V30 4 1 4 5
M  V30 5 2 5 1
M  V30 6 1 6 7
M  V30 7 2 7 8
M  V30 8 1 8 9
M  V30 9 2 9 10
M  V30 10 1 10 6
M  V30 11 1 4 11
M  V30 12 1 8 12
M  V30 13 1 1 13
M  V30 14 2 12 14
M  V30 15 1 12 15
M  V30 16 2 13 16
M  V30 17 1 13 17
M  V30 18 1 6 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2021-M1298-s002

>  <DOI>
10.3390/M1298

$$$$

File : molbank-2021-M1298-s002-mod.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C  -0.016656 1.377034 0.009613 0
M  V30 2 C  1.328123 1.812064 -0.000891 0
M  V30 3 N  2.093566 0.756059 -0.013871 0
M  V30 4 N  1.288104 -0.388164 -0.012325 0
M  V30 5 C  0.002075 -0.004068 0.002017 0
M  V30 6 N  2.665235 -1.968675 -1.165044 0
M  V30 7 C  3.924675 -2.428499 -1.102002 0
M  V30 8 C  4.416247 -2.465243 -2.392307 0
M  V30 9 C  3.390144 -1.994325 -3.242682 0
M  V30 10 N  2.355843 -1.702640 -2.503521 0
M  V30 11 C  1.767745 -1.772373 -0.023903 0
M  V30 12 C  5.759453 -2.907310 -2.804227 0
M  V30 13 C  -1.213476 2.235411 0.020207 0
M  V30 14 O  6.554682 -3.292781 -1.970047 0
M  V30 15 O  6.106578 -2.884333 -4.106086 0
M  V30 16 O  -2.320606 1.734325 0.022972 0
M  V30 17 O  -1.080817 3.576389 0.026835 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 5 2 5 1
M  V30 13 1 1 13
M  V30 2 2 2 3
M  V30 3 1 3 4
M  V30 4 1 4 5
M  V30 11 1 4 11
M  V30 6 1 6 7
M  V30 10 1 10 6
M  V30 18 1 6 11
M  V30 7 2 7 8
M  V30 8 1 8 9
M  V30 12 1 8 12
M  V30 9 2 9 10
M  V30 14 2 12 14
M  V30 15 1 12 15
M  V30 16 2 13 16
M  V30 17 1 13 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2021-M1298-s002-mod

>  <DOI>
10.3390/M1298

$$$$

File : molbank-2021-M1297-s002.mol

 32 36  0  0  0  0  0  0  0  0999 V2000
   -4.3482    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3482   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6337   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9199   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9199    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6337    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1350   -0.6674    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.6503   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1350    0.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8801   -1.4518    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.8253   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4128   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4122   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8247   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4122    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4128    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6497   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1346   -0.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9192   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9192    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1346    0.6674    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6337   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3482   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3482    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6337    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8797    1.4521    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.6337    1.6500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.9218    2.0611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3457    2.0611    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.6337   -1.6500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.9217   -2.0611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3457   -2.0611    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  1  0
  7 10  1  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 17  2  0
 19 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 21 26  1  0
 27 28  2  0
 27 29  1  0
  6 27  1  0
 30 31  2  0
 30 32  1  0
 22 30  1  0
M  CHG  8   7   1  10  -1  21   1  26  -1  27   1  29  -1  30   1  32  -1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  27  28  29
M  SBL   1  1  33
M  SMT   1 NO2
M  SBV   1 33   -8.7245    7.0561
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  3  30  31  32
M  SBL   2  1  36
M  SMT   2 NO2
M  SBV   2 36   -8.7245    5.4061
M  END
>  <MOL_ID>
molbank-2021-M1297-s002

>  <DOI>
10.3390/M1297

$$$$

File : molbank-2021-M1297-s002-mod.mol

 32 36  0  0  0  0  0  0  0  0999 V2000
   -2.4917    1.2324    0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7065    1.9024    0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7449    3.2787    0.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5541    4.0057    0.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3268    3.3244    0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3061    1.9363    0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2712    5.3423    0.0419 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.9618    5.5098    0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3420    4.2946    0.0270 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2309    6.3834    0.0521 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2729    6.8140    0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8267    7.8992   -0.6456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1866    9.1116   -0.6418 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0201    9.2628    0.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5739    8.1777    0.7341 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9310    6.9667    0.7347 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7085   10.5674    0.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4171   11.0773    1.1008 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9048   12.3115    0.7131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4610   12.5172   -0.6026 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7366   11.4150   -0.9589 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6783   13.2780    1.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0075   14.4365    0.6700 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5711   14.6430   -0.6306 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8028   13.6948   -1.2682 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1125   11.2146   -2.2140 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.0144    1.2138    0.0087 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0320    1.8371    0.0021 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.1488   13.0652    2.7284 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.8274   13.9142    3.2783 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8575   12.0412    3.3200 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  1  0
  7 10  1  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 17  2  0
 19 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 21 26  1  0
 27 28  2  0
 27 29  1  0
  6 27  1  0
 30 31  2  0
 30 32  1  0
 22 30  1  0
M  CHG  8   7   1  10  -1  21   1  26  -1  27   1  29  -1  30   1  32  -1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  27  28  29
M  SBL   1  1  33
M  SMT   1 NO2
M  SBV   1 33   -8.7245    7.0561
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  3  30  31  32
M  SBL   2  1  36
M  SMT   2 NO2
M  SBV   2 36   -8.7245    5.4061
M  END
>  <MOL_ID>
molbank-2021-M1297-s002-mod

>  <DOI>
10.3390/M1297

$$$$

File : molbank-2021-M1296-s005.mol

 20 21  0  0  0  0  0  0  0  0999 V2000
    1.1016    0.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5144   -0.0155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3493   -0.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7777    0.3950    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6531    0.7589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2577    1.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6816   -0.6545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2826   -1.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6252   -1.9481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4703    1.3787    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5523    1.9481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9910    0.8697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9095    0.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4716   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1290   -0.0483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2211    0.6653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6566    1.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2211   -0.5658    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.1294    0.7538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7100    1.1839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  5  2  0
  1 19  1  0
  2  3  2  0
  2 18  1  0
  3  4  1  0
  3  7  1  0
  4  5  1  0
  5  6  1  0
  6 10  1  0
  6 11  2  0
  7  8  1  0
  8  9  1  0
 10 12  1  0
 12 13  1  0
 12 17  2  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 19 20  2  0
M  END
>  <MOL_ID>
molbank-2021-M1296-s005

>  <DOI>
10.3390/M1296

$$$$

File : molbank-2021-M1296-s005-mod.mol

 20 21  0  0  0  0  0  0  0  0999 V2000
   -1.1669    2.2309   -0.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8939    3.5937   -0.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3898    3.9042   -0.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3608    2.5075    0.0521 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0312    1.4534   -0.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0054   -0.0157   -0.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9168    5.3132    0.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9000    5.7715    1.4868 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4350    7.2019    1.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1783   -0.6620   -0.0122 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0229   -0.6485   -0.3139 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2004   -2.0564    0.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2731   -2.7733   -0.4291 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2921   -4.1507   -0.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2450   -4.8162    0.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1756   -4.1055    0.7939 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1526   -2.7276    0.7028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2429    4.9082   -0.4102 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5119    1.6777   -0.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4614    2.4221   -0.6271 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  5  2  0
  1 19  1  0
  2  3  2  0
  2 18  1  0
  3  4  1  0
  3  7  1  0
  4  5  1  0
  5  6  1  0
  6 10  1  0
  6 11  2  0
  7  8  1  0
  8  9  1  0
 10 12  1  0
 12 13  1  0
 12 17  2  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 19 20  2  0
M  END
>  <MOL_ID>
molbank-2021-M1296-s005-mod

>  <DOI>
10.3390/M1296

$$$$

File : molbank-2021-M1296-s004.mol

 19 20  0  0  0  0  0  0  0  0999 V2000
   -0.5878    0.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2975   -0.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3879   -0.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5952    0.2917    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0856    0.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2252    1.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9024   -1.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6016   -1.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1613   -2.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1431    1.8006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6909    1.5537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6048    1.7568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7754    1.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2420    1.1782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5425    1.8087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3690    2.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9023    2.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2796    0.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5425    0.7337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  5  2  0
  1 18  1  0
  2  3  2  0
  3  4  1  0
  3  7  1  0
  4  5  1  0
  5  6  1  0
  6 10  1  0
  6 11  2  0
  7  8  1  0
  8  9  1  0
 10 12  1  0
 12 13  1  0
 12 17  2  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 18 19  2  0
M  END
>  <MOL_ID>
molbank-2021-M1296-s004

>  <DOI>
10.3390/M1296

$$$$

File : molbank-2021-M1296-s004-mod.mol

 19 20  0  0  0  0  0  0  0  0999 V2000
    3.6569    1.6641    0.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7191    0.7727    0.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3728   -0.5116    0.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6799   -0.7066    0.2254 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4272    1.0287    0.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1214    1.6966    0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3541   -1.6496    0.3967 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6267   -1.9416    1.8736 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6230   -3.0969    1.9897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0111    0.9658    0.0074 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0628    2.9090   -0.0752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2549    1.6041    0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4254    2.7962   -0.6853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6555    3.4239   -0.6839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7170    2.8667    0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5507    1.6800    0.6956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3245    1.0446    0.6943 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8218    3.1199    0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9329    3.6063    0.0199 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  5  2  0
  1 18  1  0
  2  3  2  0
  3  4  1  0
  3  7  1  0
  4  5  1  0
  5  6  1  0
  6 10  1  0
  6 11  2  0
  7  8  1  0
  8  9  1  0
 10 12  1  0
 12 13  1  0
 12 17  2  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 18 19  2  0
M  END
>  <MOL_ID>
molbank-2021-M1296-s004-mod

>  <DOI>
10.3390/M1296

$$$$

File : molbank-2021-M1296-s003.mol

 17 18  0  0  0  0  0  0  0  0999 V2000
   -1.0534    1.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5867    0.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3322    0.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5647    0.0074    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4367    0.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1808    1.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7789   -0.6720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6757   -1.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1422   -1.6837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8464    0.8882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1577    1.6837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1117    0.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7479    0.1712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0700   -0.2751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7676   -0.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1422   -0.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8162    0.2584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  5  2  0
  2  3  2  0
  3  4  1  0
  3  7  1  0
  4  5  1  0
  5  6  1  0
  6 10  1  0
  6 11  2  0
  7  8  1  0
  8  9  1  0
 10 12  1  0
 12 13  1  0
 12 17  2  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
M  END
>  <MOL_ID>
molbank-2021-M1296-s003

>  <DOI>
10.3390/M1296

$$$$

File : molbank-2021-M1296-s003-mod.mol

 17 18  0  0  0  0  0  0  0  0999 V2000
   -1.2637    3.0061   -2.9297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4744    2.7379   -1.8366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7265    1.5741   -1.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9874    0.7341   -2.0106 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1728    2.0206   -3.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1427    2.0317   -4.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0095    1.0698   -0.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7013    1.5550    1.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0459    1.0430    2.4865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9918    0.9972   -4.4530 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1814    2.9750   -5.0613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9806    1.0504   -5.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7227    1.6819   -6.6503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7015    1.7326   -7.6233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9369    1.1552   -7.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1969    0.5257   -6.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2207    0.4668   -5.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  5  2  0
  2  3  2  0
  3  4  1  0
  3  7  1  0
  4  5  1  0
  5  6  1  0
  6 10  1  0
  6 11  2  0
  7  8  1  0
  8  9  1  0
 10 12  1  0
 12 13  1  0
 12 17  2  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
M  END
>  <MOL_ID>
molbank-2021-M1296-s003-mod

>  <DOI>
10.3390/M1296

$$$$

File : molbank-2021-M1296-s002.mol

  8  8  0  0  0  0  0  0  0  0999 V2000
    1.3263    0.7993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4622    0.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8425   -0.0456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3030    0.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5629    0.8220    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4818    0.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6559   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4622   -0.8220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  1  5  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
M  END
>  <MOL_ID>
molbank-2021-M1296-s002

>  <DOI>
10.3390/M1296

$$$$

File : molbank-2021-M1296-s002-mod.mol

  8  8  0  0  0  0  0  0  0  0999 V2000
    0.4258   -2.4678    0.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7026   -2.1425   -0.4246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9365   -0.7829   -0.5382 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2709   -1.0047    0.6965 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0184    1.5028    0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7345    1.9962    1.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7552    3.5260    1.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  1  5  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
M  END
>  <MOL_ID>
molbank-2021-M1296-s002-mod

>  <DOI>
10.3390/M1296

$$$$

File : molbank-2021-M1295-s002.mol

 35 42  0  0  0  0  0  0  0  0999 V2000
   -0.7145    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4991   -0.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9840    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4991    0.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6674    2.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    2.9195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    2.9195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674    2.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674   -2.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -2.9195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -2.9195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6674   -2.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9645    3.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7715    3.3611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0264    2.5765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4744    1.9634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4744    1.9634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0264    2.5765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7715    3.3611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9645    3.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9645   -3.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7715   -3.3611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0264   -2.5765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4744   -1.9634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4744   -1.9634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0264   -2.5765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7715   -3.3611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9645   -3.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  2  0
  4  7  2  0
  7  8  1  0
  8  9  1  0
  9  5  2  0
  3 10  1  0
  6 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 11  1  0
 10 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 10  1  0
 14 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 15  1  0
 12 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 13  1  0
 18 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 19  1  0
 16 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 17  1  0
M  END
>  <MOL_ID>
molbank-2021-M1295-s002

>  <DOI>
10.3390/M1295

$$$$

File : molbank-2021-M1295-s002-mod.mol

 35 42  0  0  0  0  0  0  0  0999 V2000
   -0.3013    0.6935    4.1939 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3206    0.3818    5.4318 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7242    0.4071    6.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0139    0.8196    5.6880 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0375    1.1778    4.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7663    1.0876    3.5309 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2517    0.9961    6.0490 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8968    1.3734    5.0889 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2829    1.5005    4.0461 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6015    0.0495    7.5682 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6856    1.4047    2.1827 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4593    1.2346    1.3021 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2273    0.8484   -0.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4739    1.6428    0.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6910    1.9585    1.3757 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6395   -0.0912    8.5198 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1477    0.1003    9.8179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3148    0.3595    9.6805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6202   -0.2548    8.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3466    2.0663   -0.9642 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4430    2.8197   -0.5641 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6580    3.1364    0.7619 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7931    2.7165    1.7607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4826    0.1645    1.5985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5449    0.2401    0.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9304    0.0860   -0.9005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7938    1.1036   -1.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2813   -0.2805   10.6490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6931    0.1758   10.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0054   -0.1736    8.7865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9274    0.3641    7.8247 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9872   -0.3739    8.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8344   -0.4579    9.4232 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3451   -0.2609   10.7019 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0048    0.0170   10.8944 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  2  0
  4  7  2  0
  7  8  1  0
  8  9  1  0
  9  5  2  0
  3 10  1  0
  6 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 11  1  0
 10 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 10  1  0
 14 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 15  1  0
 12 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 13  1  0
 18 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 19  1  0
 16 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 17  1  0
M  END
>  <MOL_ID>
molbank-2021-M1295-s002-mod

>  <DOI>
10.3390/M1295

$$$$

File : marinedrugs-11-04050-s006.mol

 23 24  0  0  0  0  0  0  0  0999 V2000
   -2.8579    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.6500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.8250    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.6500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.8250    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  2  8  1  0
  3  9  1  0
  1 10  1  0
 11 12  1  0
 12  5  1  0
 13 14  2  0
 14 15  1  0
 15 11  1  0
 13 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 19 20  1  0
 18 21  1  0
 17 22  1  0
 16 23  1  0
M  END
>  <MOL_ID>
marinedrugs-11-04050-s006

>  <DOI>
10.3390/md11104050

$$$$

File : marinedrugs-11-04050-s006-mod.mol

 23 24  0  0  0  0  0  0  0  0999 V2000
   -0.0167    1.3819    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2180   -0.6803   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4052    0.0341   -0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3808    1.4165   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1727    2.0897    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1460    3.9805    0.0125 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1656   -0.7015    0.0099 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2412   -2.0402   -0.0203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6668    2.3054    0.0225 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.7745    1.2807   -0.0357 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6733    2.1913   -0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7972   -0.4730   -0.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1361    0.8674   -0.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    1.9164   -0.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7903   -1.4391   -0.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1284   -1.0578   -0.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4627    0.2874   -0.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4659    1.2476   -0.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229    3.0825   -0.0636 Br  0  0  0  0  0  0  0  0  0  0  0  0
   11.2798    0.8106   -0.0968 Br  0  0  0  0  0  0  0  0  0  0  0  0
   10.1063   -2.0030   -0.1018 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4577   -2.7579   -0.0815 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  2  8  1  0
  3  9  1  0
  1 10  1  0
 11 12  1  0
 12  5  1  0
 13 14  2  0
 14 15  1  0
 15 11  1  0
 13 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 19 20  1  0
 18 21  1  0
 17 22  1  0
 16 23  1  0
M  END
>  <MOL_ID>
marinedrugs-11-04050-s006-mod

>  <DOI>
10.3390/md11104050

$$$$

File : marinedrugs-11-04050-s005.mol

 22 23  0  0  0  0  0  0  0  0999 V2000
   -2.1434    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.4438    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.0313    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.6188    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  2  8  1  0
  3  9  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13  5  1  0
 11 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
  1 18  1  0
 17 19  1  0
 19 20  1  0
 15 21  1  0
 14 22  1  0
M  END
>  <MOL_ID>
marinedrugs-11-04050-s005

>  <DOI>
10.3390/md11104050

$$$$

File : marinedrugs-11-04050-s005-mod.mol

 22 23  0  0  0  0  0  0  0  0999 V2000
    0.8811   -0.0638    1.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1976   -0.3023   -0.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6442    0.2716   -1.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7701    1.0789   -1.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4486    1.3132   -0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0054    0.7438    1.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373    1.0685    2.7700 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9070   -1.0958   -0.0232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0231    0.0400   -2.3717 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4644    4.8915   -0.9418 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.5541    3.7454   -1.9786 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0272    2.5639   -1.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6733    2.1913   -0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8744    4.0865   -3.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6759    3.2406   -4.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1508    2.0609   -3.4929 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8237    1.7238   -2.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2736   -0.8352    2.7751 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.3412    0.4404   -1.5959 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1390   -0.2466   -2.5622 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9925    3.5705   -5.3244 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4056    5.2451   -3.8200 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  2  8  1  0
  3  9  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13  5  1  0
 11 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
  1 18  1  0
 17 19  1  0
 19 20  1  0
 15 21  1  0
 14 22  1  0
M  END
>  <MOL_ID>
marinedrugs-11-04050-s005-mod

>  <DOI>
10.3390/md11104050

$$$$

File : marinedrugs-11-04050-s004.mol

 12 12  0  0  0  0  0  0  0  0999 V2000
   -0.7145   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.4438    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  2  8  1  0
  3  9  1  0
  4 10  1  0
  7 11  1  0
 11 12  1  0
M  END
>  <MOL_ID>
marinedrugs-11-04050-s004

>  <DOI>
10.3390/md11104050

$$$$

File : marinedrugs-11-04050-s004-mod.mol

 12 12  0  0  0  0  0  0  0  0999 V2000
   -0.0167    1.3789    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122   -0.6805   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4053    0.0349   -0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3791    1.4205   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1694    2.0892    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1434    3.5960    0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6224   -0.9720    0.0129 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.2328   -2.0405   -0.0202 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5948   -0.6241   -0.0351 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1221    4.0790   -1.3348 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0964    5.5039   -1.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  2  8  1  0
  3  9  1  0
  4 10  1  0
  7 11  1  0
 11 12  1  0
M  END
>  <MOL_ID>
marinedrugs-11-04050-s004-mod

>  <DOI>
10.3390/md11104050

$$$$

File : marinedrugs-11-04050-s003.mol

 11 11  0  0  0  0  0  0  0  0999 V2000
   -0.7145    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.0313    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  2  8  1  0
  3  9  1  0
  4 10  1  0
  7 11  1  0
M  END
>  <MOL_ID>
marinedrugs-11-04050-s003

>  <DOI>
10.3390/md11104050

$$$$

File : marinedrugs-11-04050-s003-mod.mol

 11 11  0  0  0  0  0  0  0  0999 V2000
   -0.0167    1.3789    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122   -0.6805   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4053    0.0349   -0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3791    1.4205   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1694    2.0892    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1434    3.5960    0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6224   -0.9720    0.0129 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.2328   -2.0405   -0.0202 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5948   -0.6241   -0.0351 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1221    4.0790   -1.3348 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  2  8  1  0
  3  9  1  0
  4 10  1  0
  7 11  1  0
M  END
>  <MOL_ID>
marinedrugs-11-04050-s003-mod

>  <DOI>
10.3390/md11104050

$$$$

File : marinedrugs-11-04050-s002.mol

 12 12  0  0  0  0  0  0  0  0999 V2000
   -0.7145    0.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5834    1.9417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.7708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.1167    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.9417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.1167    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  2 10  1  0
  3 11  1  0
  4 12  1  0
M  END
>  <MOL_ID>
marinedrugs-11-04050-s002

>  <DOI>
10.3390/md11104050

$$$$

File : marinedrugs-11-04050-s002-mod.mol

 12 12  0  0  0  0  0  0  0  0999 V2000
   -0.0166    1.3727    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2149   -0.6855   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4142    0.0196   -0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4060    1.3964   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1878    2.0869    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1735    3.5554    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2330    4.0862    0.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2180    4.1722    0.0046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6234   -0.9702    0.0130 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.2281   -2.0424   -0.0202 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0582   -0.9145   -0.0416 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  2 10  1  0
  3 11  1  0
  4 12  1  0
M  END
>  <MOL_ID>
marinedrugs-11-04050-s002-mod

>  <DOI>
10.3390/md11104050

$$$$

File : marinedrugs-11-04035-s003.mol

 29 30  0  0  0  0  0  0  0  0999 V2000
   -1.8473   -0.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8473   -1.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1328   -1.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4183   -1.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4183   -0.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1328    0.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2962   -1.6191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0106   -1.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0106   -0.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2962    0.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5617    0.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5617    0.8559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2762   -0.3816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7251    0.0309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7251   -1.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0106   -2.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4396   -1.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1540   -1.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8685   -1.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8685   -0.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5830   -1.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1540    1.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8685    1.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4519    1.7899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2810    0.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8685    2.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5830    1.6191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1540    1.6191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4396    2.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  1 11  1  0
 11 12  1  0
 11 13  2  0
  9 14  1  6
  8 15  1  6
  8 16  1  1
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 22 12  1  1
 22 23  1  0
 23 24  1  1
 23 25  1  0
 22 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  26  27  28  29
M  SBL   1  1  27
M  SMT   1 COOCH3
M  SBV   1 27   -8.0141    7.4147
M  END
>  <MOL_ID>
marinedrugs-11-04035-s003

>  <DOI>
10.3390/md11104035

$$$$

File : marinedrugs-11-04035-s003-mod.mol

 29 30  0  0  0  0  0  0  0  0999 V2000
   -0.0169    1.3930    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2046   -0.6715   -0.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4050    0.0372   -0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3897    1.4243   -0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1865    2.1006    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5670   -0.6633   -0.0522 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7675    0.0194    0.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8299    1.3385   -0.4696 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6684    2.2236   -0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3030    2.1171    0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4629    1.4307    0.0215 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3161    3.3329    0.0264 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7120    1.0760   -1.8693 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9790   -0.8458   -0.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7610    0.3095    1.8131 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8986   -2.1707    0.7189 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0919   -3.0229    0.3713 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8663   -3.4846    1.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5638   -3.1635    2.7627 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0595   -4.3368    0.9740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7394    2.1495    0.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1289    2.5171   -1.4018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3725    1.3243   -2.1500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9905    3.3045   -2.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8061    1.2707    0.6322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5285    0.1581    1.0129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0645    1.7239    0.7443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0397    0.8231    1.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  1 11  1  0
 11 12  1  0
 11 13  2  0
  9 14  1  0
  8 15  1  0
  8 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 22 12  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 22 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  26  27  28  29
M  SBL   1  1  27
M  SMT   1 COOCH3
M  SBV   1 27   -8.0141    7.4147
M  END
>  <MOL_ID>
marinedrugs-11-04035-s003-mod

>  <DOI>
10.3390/md11104035

$$$$

File : marinedrugs-11-04035-s002.mol

 21 22  0  0  0  0  0  0  0  0999 V2000
   -2.5006    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    1.4438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  1 11  1  0
 11 12  1  0
 11 13  2  0
  9 14  1  6
  8 15  1  6
  8 16  1  1
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
M  END
>  <MOL_ID>
marinedrugs-11-04035-s002

>  <DOI>
10.3390/md11104035

$$$$

File : marinedrugs-11-04035-s002-mod.mol

 21 22  0  0  0  0  0  0  0  0999 V2000
    0.8425    1.7722   -2.7113 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7088    0.3982   -2.4956 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7974   -0.3399   -2.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0337    0.2743   -1.8990 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1688    1.6389   -2.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0811    2.3854   -2.5143 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0821   -0.4955   -1.5119 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2239    0.1599   -0.9585 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6216    1.3107   -1.8915 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4876    2.3389   -1.8965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3186    2.5703   -3.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5115    1.9739   -3.3458 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1989    3.7657   -3.3380 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8240    0.8103   -3.2146 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3821   -0.8332   -0.8428 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8794    0.7141    0.4253 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9712   -1.9920    0.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1120   -2.9701    0.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9179   -4.2371   -0.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5275   -4.7418   -0.3766 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0852   -5.1900   -0.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  1 11  1  0
 11 12  1  0
 11 13  2  0
  9 14  1  0
  8 15  1  0
  8 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
M  END
>  <MOL_ID>
marinedrugs-11-04035-s002-mod

>  <DOI>
10.3390/md11104035

$$$$

File : marinedrugs-11-03891-s005.mol

 78 85  0  0  0  0  0  0  0  0999 V2000
    0.3334    3.5898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0791    2.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7141    3.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5122    2.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9248    3.5898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1315    3.3632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1151    2.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1151    1.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8295    0.8479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5440    1.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5440    2.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8295    2.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4006    2.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6861    2.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6861    1.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4006    0.8479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9248    4.4148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1151    2.9104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7141    3.9271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4635    3.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8760    3.0889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2585    2.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8295    0.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1151    0.4354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1871    1.6448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6861    0.4354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0283    0.8479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6117    1.4313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0283    0.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6117   -0.5604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6117   -1.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4006    0.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0458   -0.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1028   -1.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4064   -1.5446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9881   -0.6915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9114   -1.2765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1028   -2.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8172   -3.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5317   -2.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8172   -3.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5317   -4.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2462   -3.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2462   -3.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9120   -0.9465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6852   -2.0190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6265   -0.5340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8295   -4.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5317   -5.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1028   -3.4479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8741   -0.9864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4616   -1.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6635   -1.4918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8703   -1.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2827   -0.9864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0809   -1.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4086   -1.1719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0242   -2.0999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2585   -1.4874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4934   -0.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8116    5.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3991    4.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6010    4.5926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1922    4.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2202    5.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0184    4.8889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0184    4.0639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3950    4.5146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2241    4.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3163   -1.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8750   -0.5738    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1605   -0.9863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4460   -0.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4460    0.2512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7315   -0.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4625   -2.5250    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.7480   -2.9375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1769   -2.9375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  7  1  0
  7 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16  8  1  0
  5 17  1  1
  7 18  1  1
  3 19  1  0
  1 20  1  0
  2 21  1  0
 12 17  1  1
 11 22  1  1
  9 23  1  6
  8 24  1  6
 16 25  1  1
 15 26  1  1
 15 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 30 31  1  0
 16 32  1  0
 32 33  1  0
 31 34  1  0
 33 35  2  0
 32 36  2  0
 35 37  1  0
 34 38  2  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 40  1  0
 33 45  1  0
 40 46  1  1
 45 46  1  0
 45 47  2  0
 43 48  1  1
 42 49  1  0
 39 50  1  6
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 51  1  0
 31 57  1  0
 54 57  1  0
 31 58  1  6
 52 59  1  0
 56 60  1  0
 40 35  1  6
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 61  1  0
 64 19  1  0
 66 67  1  0
 61 68  1  0
 62 69  1  0
 34 70  1  0
 51 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  2  0
 73 75  1  0
 52 76  1  0
 76 77  2  0
 76 78  1  0
M  CHG  2  76   1  78  -1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  5  71  72  73  74  75
M  SBL   1  1  78
M  SMT   1 NHOCOCH3
M  SBV   1 78   -7.6076    7.8399
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  3  76  77  78
M  SBL   2  1  83
M  SMT   2 NO2
M  SBV   2 83   -7.6076    6.6033
M  END
>  <MOL_ID>
marinedrugs-11-03891-s005

>  <DOI>
10.3390/md11103891

$$$$

File : marinedrugs-11-03891-s005-mod.mol

 78 85  0  0  0  0  0  0  0  0999 V2000
    4.4934    8.1321    4.4516 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4290    7.1257    4.8966 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9298    6.3485    3.6746 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1219    5.6704    2.9925 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1595    6.7330    2.6211 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5584    7.4391    3.7977 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9797    6.4048    0.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0854    7.3108   -0.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0765    7.5968    0.9126 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3680    8.2368    2.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2811    7.3204    2.6601 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2848    7.0166    1.5470 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9348    6.2638   -0.7524 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3563    6.1523   -1.9688 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7509    6.1811   -2.4430 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7650    6.6602   -1.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2995    6.1015    2.0348 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3653    5.4218    0.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9892    5.3564    4.0907 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8699    9.1396    3.4835 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9969    6.2164    5.8415 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8776    6.0310    3.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1747    8.5827    0.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6313    8.2599   -0.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5538    5.4376   -0.9205 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0333    5.1441   -2.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8119    6.9835   -3.7167 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8618    8.1406   -3.9153 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6637    6.6757   -4.6683 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6965    7.4580   -5.9525 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8386    6.9948   -6.8592 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6793    7.6368   -2.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9996    7.3680   -2.6343 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0857    7.7677   -6.4870 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8735    8.4143   -2.9679 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2658    8.7885   -2.2340 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6435    9.7238   -2.8109 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8876    7.2739   -5.5889 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1152    7.9791   -5.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1094    7.7796   -3.5517 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3572    7.3569   -5.6440 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4471    7.2538   -4.9465 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6237    7.7285   -3.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3736    8.3695   -2.9570 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6840    6.1236   -2.9650 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9816    6.3626   -3.2716 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2039    5.0104   -3.0430 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0525    6.5532   -2.6609 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6300    6.5953   -5.6125 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0920    9.0389   -5.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3738    2.6728   -8.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8497    2.4425   -8.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7145    3.3162   -7.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3016    4.7808   -7.5950 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9115    4.9198   -7.2943 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0513    4.1623   -8.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0657    5.5961   -6.7041 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5865    7.2056   -7.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2011    0.9694   -8.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2666    4.5919   -9.6003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4090    3.1019    1.5130 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6889    4.0195    0.9685 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5962    4.3513    2.0215 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9939    5.0522    3.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0917    4.1761    3.7421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1228    3.8048    2.6719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7614    4.9896    2.1918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3497    2.8154    0.4762 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4461    3.3009   -0.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3645    9.0763   -7.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5319    1.8964   -8.9226 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4152    1.5435   -8.3491 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5523    0.8258   -9.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8269    0.5354  -10.2256 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2411    0.3821   -8.4896 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0937    2.8047   -9.7401 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.9875    3.5830  -10.0206 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4027    2.3274  -10.6222 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  7  1  0
  7 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16  8  1  0
  5 17  1  0
  7 18  1  0
  3 19  1  0
  1 20  1  0
  2 21  1  0
 12 17  1  0
 11 22  1  0
  9 23  1  0
  8 24  1  0
 16 25  1  0
 15 26  1  0
 15 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 30 31  1  0
 16 32  1  0
 32 33  1  0
 31 34  1  0
 33 35  2  0
 32 36  2  0
 35 37  1  0
 34 38  2  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 40  1  0
 33 45  1  0
 40 46  1  0
 45 46  1  0
 45 47  2  0
 43 48  1  0
 42 49  1  0
 39 50  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 51  1  0
 31 57  1  0
 54 57  1  0
 31 58  1  0
 52 59  1  0
 56 60  1  0
 40 35  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 61  1  0
 64 19  1  0
 66 67  1  0
 61 68  1  0
 62 69  1  0
 34 70  1  0
 51 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  2  0
 73 75  1  0
 52 76  1  0
 76 77  2  0
 76 78  1  0
M  CHG  2  76   1  78  -1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  5  71  72  73  74  75
M  SBL   1  1  78
M  SMT   1 NHOCOCH3
M  SBV   1 78   -7.6076    7.8399
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  3  76  77  78
M  SBL   2  1  83
M  SMT   2 NO2
M  SBV   2 83   -7.6076    6.6033
M  END
>  <MOL_ID>
marinedrugs-11-03891-s005-mod

>  <DOI>
10.3390/md11103891

$$$$

File : marinedrugs-11-03891-s004.mol

 61 66  0  0  0  0  0  0  0  0999 V2000
    2.1151    3.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1151    2.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8295    1.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5440    2.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5440    3.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8295    3.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4006    3.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6861    3.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6861    2.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4006    1.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1151    4.0042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2585    3.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8295    1.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1151    1.5292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1871    2.7386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6861    1.5292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0283    1.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6117    2.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0283    1.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6117    0.5333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6117   -0.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4006    1.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0458    0.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1028   -0.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4064   -0.4508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9881    0.4022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9114   -0.1827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1028   -1.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8172   -1.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5317   -1.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8172   -2.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5317   -3.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2462   -2.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2462   -1.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9120    0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6852   -0.9252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6265    0.5598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8295   -3.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5317   -4.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2462   -4.4167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1028   -2.3542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8741    0.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4616   -0.6072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6635   -0.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8703   -0.6072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2827    0.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0809   -0.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4086   -0.0782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0242   -1.0062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2585   -0.3936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4934    0.6128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8295    4.4167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3163    0.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8750    0.5199    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1605    0.1074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4460    0.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4460    1.3449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7315    0.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4625   -1.4312    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.7480   -1.8437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1769   -1.8437    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  1  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10  2  1  0
  1 11  1  1
  5 12  1  1
  3 13  1  6
  2 14  1  6
 10 15  1  1
  9 16  1  1
  9 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  1  0
 10 22  1  0
 22 23  1  0
 21 24  1  0
 23 25  2  0
 22 26  2  0
 25 27  1  0
 24 28  2  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 30  1  0
 23 35  1  0
 30 36  1  1
 35 36  1  0
 35 37  2  0
 33 38  1  1
 32 39  1  0
 39 40  1  0
 29 41  1  6
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 42  1  0
 21 48  1  0
 45 48  1  0
 21 49  1  6
 43 50  1  0
 47 51  1  0
 30 25  1  6
  6 52  1  1
 24 53  1  0
 42 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 56 58  1  0
 43 59  1  0
 59 60  2  0
 59 61  1  0
M  CHG  2  59   1  61  -1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  5  54  55  56  57  58
M  SBL   1  1  59
M  SMT   1 NHOCOCH3
M  SBV   1 59   -7.6076    8.9337
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  3  59  60  61
M  SBL   2  1  64
M  SMT   2 NO2
M  SBV   2 64   -7.6076    7.6970
M  END
>  <MOL_ID>
marinedrugs-11-03891-s004

>  <DOI>
10.3390/md11103891

$$$$

File : marinedrugs-11-03891-s004-mod.mol

 61 66  0  0  0  0  0  0  0  0999 V2000
   -1.7514   -0.9662    3.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8893   -1.9955    3.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2327   -2.3397    4.8714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0003   -2.8778    5.6088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8759   -1.8494    5.6212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5252   -1.4814    4.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3302   -0.7360    1.9982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2597   -0.7131    1.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7041   -0.9235    1.2947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0949   -1.4581    2.6657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0845   -0.0266    3.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2754   -0.6076    6.4141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2988   -3.4342    4.9791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5251   -2.9069    2.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7004   -0.3005    3.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2029    0.0589    1.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2209   -1.7970    0.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3174   -2.8466   -0.4241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4385   -1.6407   -0.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9464   -2.4870   -1.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4165   -2.1848   -1.7227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1119   -2.5414    2.4538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5540   -2.4258    2.5781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2759   -3.0453   -0.8217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3680   -3.5625    2.6869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6888   -3.6494    2.1213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9554   -4.8359    2.7421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6540   -2.5740    0.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4506   -3.3582    1.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7931   -3.0754    2.7069 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8712   -2.8869    1.3794 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5508   -2.8539    2.4839 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0390   -3.2670    3.8256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5963   -3.7501    3.8020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4391   -1.2666    2.5903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7044   -1.6402    2.8917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1594   -0.1169    2.3124 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1681   -2.0932    4.7984 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9728   -2.3567    2.4055 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2822   -2.0096    1.0542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4049   -4.4214    1.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1922    2.2666   -3.9022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6799    2.3438   -3.5458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9495    1.4510   -2.3306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5013    0.0219   -2.6477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1167    0.0256   -3.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8119    0.8060   -4.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6979   -0.8052   -1.4990 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6301   -2.4354   -2.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0518    3.7897   -3.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6041    0.2750   -5.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4805   -0.4640    4.1889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6809   -4.4170   -1.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9353    3.0603   -5.1114 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7246    3.5445   -5.1040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3610    4.2924   -6.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1434    4.4901   -7.0570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9770    4.8857   -6.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4807    1.8803   -4.6816 N   0  3  0  0  0  0  0  0  0  0  0  0
   -9.3177    1.0100   -4.5220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3094    2.3653   -5.7857 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  1  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10  2  1  0
  1 11  1  0
  5 12  1  0
  3 13  1  0
  2 14  1  0
 10 15  1  0
  9 16  1  0
  9 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  1  0
 10 22  1  0
 22 23  1  0
 21 24  1  0
 23 25  2  0
 22 26  2  0
 25 27  1  0
 24 28  2  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 30  1  0
 23 35  1  0
 30 36  1  0
 35 36  1  0
 35 37  2  0
 33 38  1  0
 32 39  1  0
 39 40  1  0
 29 41  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 42  1  0
 21 48  1  0
 45 48  1  0
 21 49  1  0
 43 50  1  0
 47 51  1  0
 30 25  1  0
  6 52  1  0
 24 53  1  0
 42 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 56 58  1  0
 43 59  1  0
 59 60  2  0
 59 61  1  0
M  CHG  2  59   1  61  -1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  5  54  55  56  57  58
M  SBL   1  1  59
M  SMT   1 NHOCOCH3
M  SBV   1 59   -7.6076    8.9337
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  3  59  60  61
M  SBL   2  1  64
M  SMT   2 NO2
M  SBV   2 64   -7.6076    7.6970
M  END
>  <MOL_ID>
marinedrugs-11-03891-s004-mod

>  <DOI>
10.3390/md11103891

$$$$

File : marinedrugs-11-03891-s003.mol

 70 76  0  0  0  0  0  0  0  0999 V2000
    0.3334    4.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0791    3.4232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7141    3.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5122    3.4232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9248    4.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1315    3.9110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1151    2.6332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1151    1.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8295    1.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5440    1.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5440    2.6332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8295    3.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4006    3.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6861    2.6332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6861    1.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4006    1.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9248    4.9626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1151    3.4582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7141    4.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4635    3.9241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8760    3.6367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2585    3.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8295    0.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1151    0.9832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1871    2.1926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6861    0.9832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0283    1.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6117    1.9791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0283    0.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6117   -0.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6117   -0.8376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4006    0.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0458   -0.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1028   -1.2501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4064   -0.9968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9881   -0.1437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9114   -0.7286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1028   -2.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8172   -2.4876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5317   -2.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8172   -3.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5317   -3.7251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2462   -3.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2462   -2.4876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9120   -0.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6852   -1.4711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6265    0.0139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8295   -3.8960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5317   -4.5501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2462   -4.9626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1028   -2.9001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8741   -0.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4616   -1.1531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6635   -0.9440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8703   -1.1531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2827   -0.4386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0809   -0.6476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4086   -0.6241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0242   -1.5521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2585   -0.9396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4934    0.0668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3163   -0.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8750   -0.0260    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1605   -0.4385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4460   -0.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4460    0.7990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7315   -0.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4625   -1.9771    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.7480   -2.3896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1769   -2.3896    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  7  1  0
  7 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16  8  1  0
  5 17  1  1
  7 18  1  1
  3 19  1  0
  1 20  1  0
  2 21  1  0
 12 17  1  1
 11 22  1  1
  9 23  1  6
  8 24  1  6
 16 25  1  1
 15 26  1  1
 15 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 30 31  1  0
 16 32  1  0
 32 33  1  0
 31 34  1  0
 33 35  2  0
 32 36  2  0
 35 37  1  0
 34 38  2  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 40  1  0
 33 45  1  0
 40 46  1  1
 45 46  1  0
 45 47  2  0
 43 48  1  1
 42 49  1  0
 49 50  1  0
 39 51  1  6
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 52  1  0
 31 58  1  0
 55 58  1  0
 31 59  1  6
 53 60  1  0
 57 61  1  0
 40 35  1  6
 34 62  1  0
 52 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 65 67  1  0
 53 68  1  0
 68 69  2  0
 68 70  1  0
M  CHG  2  68   1  70  -1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  5  63  64  65  66  67
M  SBL   1  1  69
M  SMT   1 NHOCOCH3
M  SBV   1 69   -7.4013    8.1815
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  3  68  69  70
M  SBL   2  1  74
M  SMT   2 NO2
M  SBV   2 74   -7.4013    6.9448
M  END
>  <MOL_ID>
marinedrugs-11-03891-s003

>  <DOI>
10.3390/md11103891

$$$$

File : marinedrugs-11-03891-s003-mod.mol

 70 76  0  0  0  0  0  0  0  0999 V2000
    4.4934    8.1321    4.4516 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4290    7.1257    4.8966 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9298    6.3485    3.6746 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1219    5.6704    2.9925 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1595    6.7330    2.6211 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5584    7.4391    3.7977 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9797    6.4048    0.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0854    7.3108   -0.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0765    7.5968    0.9126 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3680    8.2368    2.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2811    7.3204    2.6601 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2848    7.0166    1.5470 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9348    6.2638   -0.7524 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3563    6.1523   -1.9688 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7509    6.1811   -2.4430 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7650    6.6602   -1.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2995    6.1015    2.0348 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3653    5.4218    0.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9892    5.3564    4.0907 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8699    9.1396    3.4835 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9969    6.2164    5.8415 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8776    6.0310    3.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1747    8.5827    0.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6313    8.2599   -0.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5538    5.4376   -0.9205 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0333    5.1441   -2.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8119    6.9835   -3.7167 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8618    8.1406   -3.9153 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6637    6.6757   -4.6683 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6965    7.4580   -5.9525 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8386    6.9948   -6.8592 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6793    7.6368   -2.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9996    7.3680   -2.6343 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0857    7.7677   -6.4870 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8735    8.4143   -2.9679 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2658    8.7885   -2.2340 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6435    9.7238   -2.8109 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8876    7.2739   -5.5889 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1152    7.9791   -5.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1094    7.7796   -3.5517 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3572    7.3569   -5.6440 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4471    7.2538   -4.9465 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6237    7.7285   -3.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3736    8.3695   -2.9570 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6840    6.1236   -2.9650 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9816    6.3626   -3.2716 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2039    5.0104   -3.0430 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0525    6.5532   -2.6609 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6300    6.5953   -5.6125 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2733    6.2065   -6.9405 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0920    9.0389   -5.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3738    2.6728   -8.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8497    2.4425   -8.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7145    3.3162   -7.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3016    4.7808   -7.5950 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9115    4.9198   -7.2943 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0513    4.1623   -8.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0657    5.5961   -6.7041 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5865    7.2056   -7.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2011    0.9694   -8.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2666    4.5919   -9.6003 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3645    9.0763   -7.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5319    1.8964   -8.9226 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4152    1.5435   -8.3491 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5523    0.8258   -9.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8269    0.5354  -10.2256 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2411    0.3821   -8.4896 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0937    2.8047   -9.7401 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.9875    3.5830  -10.0206 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4027    2.3274  -10.6222 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  7  1  0
  7 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16  8  1  0
  5 17  1  0
  7 18  1  0
  3 19  1  0
  1 20  1  0
  2 21  1  0
 12 17  1  0
 11 22  1  0
  9 23  1  0
  8 24  1  0
 16 25  1  0
 15 26  1  0
 15 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 30 31  1  0
 16 32  1  0
 32 33  1  0
 31 34  1  0
 33 35  2  0
 32 36  2  0
 35 37  1  0
 34 38  2  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 40  1  0
 33 45  1  0
 40 46  1  0
 45 46  1  0
 45 47  2  0
 43 48  1  0
 42 49  1  0
 49 50  1  0
 39 51  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 52  1  0
 31 58  1  0
 55 58  1  0
 31 59  1  0
 53 60  1  0
 57 61  1  0
 40 35  1  0
 34 62  1  0
 52 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 65 67  1  0
 53 68  1  0
 68 69  2  0
 68 70  1  0
M  CHG  2  68   1  70  -1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  5  63  64  65  66  67
M  SBL   1  1  69
M  SMT   1 NHOCOCH3
M  SBV   1 69   -7.4013    8.1815
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  3  68  69  70
M  SBL   2  1  74
M  SMT   2 NO2
M  SBV   2 74   -7.4013    6.9448
M  END
>  <MOL_ID>
marinedrugs-11-03891-s003-mod

>  <DOI>
10.3390/md11103891

$$$$

File : marinedrugs-11-03891-s002.mol

 89 97  0  0  0  0  0  0  0  0999 V2000
    1.3919    3.2263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9794    2.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7727    2.7386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5707    2.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9833    3.2263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900    2.9997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1736    1.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1736    0.8969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8881    0.4844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6025    0.8969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6025    1.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8881    2.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4591    2.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7447    1.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7447    0.8969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4591    0.4844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9833    4.0513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1736    2.5469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7727    3.5636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5950    3.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1825    2.7254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3170    2.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8881   -0.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1736    0.0719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2456    1.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7447    0.0719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0302    0.4844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4468    1.0678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0302   -0.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4468   -0.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4468   -1.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4591   -0.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1043   -0.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1613   -2.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4650   -1.9081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0466   -1.0550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9700   -1.6399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1613   -2.9864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8758   -3.3989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902   -2.9864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8758   -4.2239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902   -4.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3047   -4.2239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3047   -3.3989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9706   -1.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7437   -2.3824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6850   -0.8974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8881   -4.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1613   -3.8114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8156   -1.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4031   -2.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6050   -1.8553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8118   -2.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2242   -1.3499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0223   -1.5589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3501   -1.5354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0343   -2.4634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000   -1.8509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4348   -0.8445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4437    4.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0312    4.2468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7669    4.4559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5601    4.2468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1477    4.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3495    4.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1582    4.5488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4756    4.9176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8881    4.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0948    4.4298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2968    4.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8842    4.9176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6775    4.6909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8562    4.2468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3495    3.9273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0948    5.2548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6025    4.6156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3006    4.9176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3170    4.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3748   -1.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8164   -0.9373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1020   -1.3498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3875   -0.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3875   -0.1123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6730   -1.3498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2328   -4.8423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9473   -5.2548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4039   -2.8884    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.6895   -3.3009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1184   -3.3009    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  7  1  0
  7 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16  8  1  0
  5 17  1  1
  7 18  1  1
  3 19  1  0
  1 20  1  0
  2 21  1  0
 12 17  1  1
 11 22  1  1
  9 23  1  6
  8 24  1  6
 16 25  1  1
 15 26  1  1
 15 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 30 31  1  0
 16 32  1  0
 32 33  1  0
 31 34  1  0
 33 35  2  0
 32 36  2  0
 35 37  1  0
 34 38  2  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 40  1  0
 33 45  1  0
 40 46  1  1
 45 46  1  0
 45 47  2  0
 43 48  1  1
 39 49  1  6
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 50  1  0
 31 56  1  0
 53 56  1  0
 31 57  1  6
 51 58  1  0
 55 59  1  0
 40 35  1  6
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 60  1  0
 63 19  1  0
 60 66  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 67  1  0
 66 71  1  0
 61 73  1  0
 65 74  1  0
 69 75  1  0
 68 76  1  0
 67 77  1  0
 76 78  1  0
 34 79  1  0
 50 80  1  0
 80 81  1  0
 81 82  1  0
 82 83  2  0
 82 84  1  0
 42 85  1  0
 85 86  2  0
 51 87  1  0
 87 88  2  0
 87 89  1  0
M  CHG  2  87   1  89  -1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  5  80  81  82  83  84
M  SBL   1  1  88
M  SMT   1 NHOCOCH3
M  SBV   1 88   -6.3634    9.2914
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  85  86
M  SBL   2  1  93
M  SMT   2 CHO
M  SBV   2 93   -6.7199    8.6729
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  3  87  88  89
M  SBL   3  1  95
M  SMT   3 NO2
M  SBV   3 95   -6.3634    8.0548
M  END
>  <MOL_ID>
marinedrugs-11-03891-s002

>  <DOI>
10.3390/md11103891

$$$$

File : marinedrugs-11-03891-s002-mod.mol

 89 97  0  0  0  0  0  0  0  0999 V2000
    5.4461    8.4458    4.8354 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4332    7.4615    5.4261 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9571    6.5087    4.3253 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1716    5.7991    3.7190 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1560    6.8475    3.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5347    7.7196    4.2610 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9662    6.3435    0.9264 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0221    7.2148    0.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0130    7.6864    1.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2863    8.4499    2.4245 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2464    7.5695    3.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2551    7.0793    2.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9194    6.0104   -0.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3292    5.7629   -1.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7143    5.7991   -1.8162 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7183    6.4481   -0.8721 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3173    6.1944    2.6775 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3972    5.4173    1.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0670    5.5401    4.8835 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7676    9.2884    3.7535 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0516    6.7107    6.4730 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9054    6.3926    3.8207 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0654    8.6492    0.7534 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5291    8.0989   -0.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5630    5.3318   -0.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0460    4.7539   -1.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7188    6.4475   -3.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7021    7.5195   -3.4975 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5787    6.0765   -4.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5544    6.7054   -5.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7019    6.1888   -6.3380 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5750    7.3714   -1.6901 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9035    7.1139   -2.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9207    7.0496   -6.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7231    8.1514   -2.6775 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0985    8.4712   -1.9701 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4347    9.4584   -2.6723 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7539    6.7081   -5.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9545    7.5210   -4.7497 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9812    7.5091   -3.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2172    6.8940   -5.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3409    6.9282   -4.5599 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4984    7.5776   -3.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2230    8.2265   -2.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6479    5.8709   -2.3919 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9255    6.1324   -2.7507 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2232    4.7345   -2.3177 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9838    6.5362   -2.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8764    8.5471   -5.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4090    1.6643   -6.9195 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8876    1.4573   -7.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7287    2.4665   -6.4740 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2497    3.8834   -6.8006 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8601    3.9989   -6.4877 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0195    3.1122   -7.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9925    4.8277   -6.0269 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4247    6.2699   -7.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3065    0.0354   -6.8824 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1914    3.3781   -8.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7468    2.8625    2.6642 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7962    3.7470    1.9859 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6984    4.2543    2.9712 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0763    5.0661    3.9692 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0382    4.2346    4.7272 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0140    3.6804    3.7320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1907    2.4007    1.6895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0854   -1.2246    1.9572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2562   -1.5895    1.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4052   -0.6043    1.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8991    0.8209    1.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7035    1.0926    1.9503 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3161    0.1228    1.7013 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5735    2.9207    0.9594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6828    4.7624    3.1108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4746   -0.8922    0.3734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8361   -1.5157   -0.3231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5198   -1.3589    3.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3074   -2.7404   -0.8355 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1392    8.2659   -6.9442 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5863    0.7519   -7.7248 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4959    0.4224   -7.0902 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6528   -0.4112   -7.7194 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9205   -0.8209   -8.8241 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3723   -0.8363   -7.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5144    6.2804   -5.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5704    6.2825   -4.5490 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0920    1.6638   -8.6975 N   0  3  0  0  0  0  0  0  0  0  0  0
   11.9497    2.4365   -9.0856 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4041    1.0627   -9.5031 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  7  1  0
  7 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16  8  1  0
  5 17  1  0
  7 18  1  0
  3 19  1  0
  1 20  1  0
  2 21  1  0
 12 17  1  0
 11 22  1  0
  9 23  1  0
  8 24  1  0
 16 25  1  0
 15 26  1  0
 15 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 30 31  1  0
 16 32  1  0
 32 33  1  0
 31 34  1  0
 33 35  2  0
 32 36  2  0
 35 37  1  0
 34 38  2  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 40  1  0
 33 45  1  0
 40 46  1  0
 45 46  1  0
 45 47  2  0
 43 48  1  0
 39 49  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 50  1  0
 31 56  1  0
 53 56  1  0
 31 57  1  0
 51 58  1  0
 55 59  1  0
 40 35  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 60  1  0
 63 19  1  0
 60 66  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 67  1  0
 66 71  1  0
 61 73  1  0
 65 74  1  0
 69 75  1  0
 68 76  1  0
 67 77  1  0
 76 78  1  0
 34 79  1  0
 50 80  1  0
 80 81  1  0
 81 82  1  0
 82 83  2  0
 82 84  1  0
 42 85  1  0
 85 86  2  0
 51 87  1  0
 87 88  2  0
 87 89  1  0
M  CHG  2  87   1  89  -1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  5  80  81  82  83  84
M  SBL   1  1  88
M  SMT   1 NHOCOCH3
M  SBV   1 88   -6.3634    9.2914
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  85  86
M  SBL   2  1  93
M  SMT   2 CHO
M  SBV   2 93   -6.7199    8.6729
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  3  87  88  89
M  SBL   3  1  95
M  SMT   3 NO2
M  SBV   3 95   -6.3634    8.0548
M  END
>  <MOL_ID>
marinedrugs-11-03891-s002-mod

>  <DOI>
10.3390/md11103891

$$$$

File : marinedrugs-11-03875-s004.mol

 28 29  0  0  0  0  0  0  0  0999 V2000
   -1.8782   -0.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8782   -1.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1637   -1.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4493   -1.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4493   -0.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1637    0.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2652   -1.5572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9797   -1.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9797   -0.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2652    0.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5927    0.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5927    0.9178    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3071   -0.3197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1231    1.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8376    1.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0511    0.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5520    1.5572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6942    0.0928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6942   -1.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9797   -1.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4086   -1.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1231   -1.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8376   -1.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5520   -1.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8376   -0.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1231    1.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4086    1.5572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8376    1.5572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  1 11  1  0
 11 12  1  0
 11 13  2  0
 14 12  1  1
 14 15  1  0
 15 16  1  0
 15 17  1  1
  9 18  1  6
  8 19  1  6
  8 20  1  1
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 14 26  1  0
 26 27  2  0
 26 28  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  26  27  28
M  SBL   1  1  27
M  SMT   1 COOH
M  SBV   1 27   -7.1450    7.9303
M  END
>  <MOL_ID>
marinedrugs-11-03875-s004

>  <DOI>
10.3390/md11103875

$$$$

File : marinedrugs-11-03875-s004-mod.mol

 28 29  0  0  0  0  0  0  0  0999 V2000
    0.8425    1.7722   -2.7113 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7088    0.3982   -2.4956 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7974   -0.3399   -2.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0337    0.2743   -1.8990 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1688    1.6389   -2.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0811    2.3854   -2.5143 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0821   -0.4955   -1.5119 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2239    0.1599   -0.9585 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6216    1.3107   -1.8915 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4876    2.3389   -1.8965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3186    2.5703   -3.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5115    1.9739   -3.3458 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1989    3.7657   -3.3380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6639    2.7661   -3.7824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6453    2.8961   -5.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8489    3.7234   -5.7627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4392    3.5449   -5.7148 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8240    0.8103   -3.2146 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3821   -0.8332   -0.8428 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8794    0.7141    0.4253 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9712   -1.9920    0.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1120   -2.9701    0.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9179   -4.2371   -0.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5275   -4.7418   -0.3766 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0852   -5.1900   -0.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9358    2.0819   -3.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8849    1.0396   -2.7432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1253    2.6305   -3.6452 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  1 11  1  0
 11 12  1  0
 11 13  2  0
 14 12  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
  9 18  1  0
  8 19  1  0
  8 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 14 26  1  0
 26 27  2  0
 26 28  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  26  27  28
M  SBL   1  1  27
M  SMT   1 COOH
M  SBV   1 27   -7.1450    7.9303
M  END
>  <MOL_ID>
marinedrugs-11-03875-s004-mod

>  <DOI>
10.3390/md11103875

$$$$

File : marinedrugs-11-03875-s003.mol

 51 53  0  0  0  0  0  0  0  0999 V2000
   -3.7985    2.5979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7985    1.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0840    1.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3695    1.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3695    2.5979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0840    3.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6551    1.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6551    3.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9406    2.5979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9406    1.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2261    3.0104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4883    2.5979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2261    1.3604    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4883    1.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6551    3.8354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6551    0.5354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2028    3.0104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2028    1.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9997    1.5739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7142    1.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7142    0.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4286   -0.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -0.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -1.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1431   -2.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7306   -2.7968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9337   -3.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2193   -2.5979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5048   -3.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7903   -2.5979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0758   -3.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6386   -2.5979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3531   -3.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0676   -2.5979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0840    0.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6715   -0.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8746    0.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6715   -1.2796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0676   -1.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1431   -3.5113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5130    3.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0758    1.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5130    1.3604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8809    0.3218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3531   -1.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7820   -3.0104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7903   -1.7729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5130   -0.7021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -1.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9337   -3.8354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3531   -3.8354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  8  5  1  0
  8  9  1  0
  9 10  2  0
  7 10  1  0
  9 11  1  0
 11 12  1  0
 10 13  1  0
 12 14  1  0
  8 15  2  0
  7 16  2  0
 12 17  2  0
 14 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
  3 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  2  0
 34 39  1  0
 38 39  1  0
 26 40  2  0
  1 41  1  0
 14 42  1  0
  2 43  1  0
 35 44  2  0
 39 45  1  1
 34 46  1  1
 30 47  1  1
 24 48  1  1
 23 49  1  6
 27 50  1  0
 33 51  1  6
M  END
>  <MOL_ID>
marinedrugs-11-03875-s003

>  <DOI>
10.3390/md11103875

$$$$

File : marinedrugs-11-03875-s003-mod.mol

 51 53  0  0  0  0  0  0  0  0999 V2000
   -3.7985    2.5979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7985    1.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0840    1.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3695    1.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3695    2.5979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0840    3.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6551    1.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6551    3.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9406    2.5979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9406    1.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2261    3.0104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4883    2.5979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2261    1.3604    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4883    1.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6551    3.8354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6551    0.5354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2028    3.0104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2028    1.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9997    1.5739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7142    1.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7142    0.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4286   -0.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -0.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -1.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1431   -2.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7306   -2.7968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9337   -3.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2193   -2.5979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5048   -3.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7903   -2.5979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0758   -3.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6386   -2.5979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3531   -3.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0676   -2.5979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0840    0.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6715   -0.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8746    0.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6715   -1.2796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0676   -1.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1431   -3.5113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5130    3.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0758    1.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5130    1.3604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8809    0.3218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3531   -1.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7820   -3.0104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7903   -1.7729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5130   -0.7021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -1.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9337   -3.8354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3531   -3.8354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  8  5  1  0
  8  9  1  0
  9 10  2  0
  7 10  1  0
  9 11  1  0
 11 12  1  0
 10 13  1  0
 12 14  1  0
  8 15  2  0
  7 16  2  0
 12 17  2  0
 14 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
  3 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  2  0
 34 39  1  0
 38 39  1  0
 26 40  2  0
  1 41  1  0
 14 42  1  0
  2 43  1  0
 35 44  2  0
 39 45  1  1
 34 46  1  1
 30 47  1  1
 24 48  1  1
 23 49  1  6
 27 50  1  0
 33 51  1  6
M  END
>  <MOL_ID>
marinedrugs-11-03875-s003-mod

>  <DOI>
10.3390/md11103875

$$$$

File : marinedrugs-11-03875-s002.mol

166174  0  0  0  0  0  0  0  0999 V2000
   -2.6442    0.2618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6442   -0.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9298   -0.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2153   -0.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2153    0.2618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9298    0.6743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9298   -1.8007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9298    1.3137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2153    1.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5008    1.3137    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2136    1.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9281    1.3137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6426    1.7262    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9281    0.4887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4810    1.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4810    0.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1954    0.0143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9099    1.2518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1954    1.6643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1954    2.4893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6244    1.6643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3388    1.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0533    1.6643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7678    1.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3388    0.4268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9041    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9041    2.6749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6186    2.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3330    2.6749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3330    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6186    3.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6186    4.7374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7665    0.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2152    2.4068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4992    2.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4992    3.6443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2152    4.0568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6442    1.7262    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3587    1.3137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3587    0.4887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0732    1.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7877    1.3137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5021    1.7262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7877    0.4887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0732    2.5512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7877    2.9864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7877    3.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0732    4.2012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5021    2.5739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0732    5.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3587    5.4387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5337    5.4387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8192    5.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1048    5.4387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3903    5.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3242    5.4387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3242    6.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0386    6.6762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7531    6.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7531    5.4387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4676    6.6762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2153    2.5512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7877    5.4387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5021    4.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7678    0.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2675    2.3586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2675    1.5336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9820    1.1211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6964    1.5336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6964    2.3586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9820    2.7711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4109    2.7711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4823    0.0143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7791   -1.0161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4936   -0.6036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2080   -1.0161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9225   -0.6036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0533    0.0143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0646   -0.6036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7791   -1.8411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2080   -1.8411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2166    1.3137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2166    0.4887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5070   -0.0067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1490   -0.6487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6237   -1.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9311    1.7262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3502    1.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1752    1.2241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5859    0.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1716   -0.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3466   -0.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9359    0.5127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4109    0.5085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1782   -1.7285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9740   -0.6487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5949   -2.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1782   -2.8952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7987   -1.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7699   -2.3119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5949   -3.4786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0537   -2.6332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4331   -3.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2288   -4.0048    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2794   -3.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9950   -4.0619    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1335   -4.4425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4940   -5.2713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7699   -3.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0554   -3.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3409   -3.4786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6264   -3.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9120   -3.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3574   -4.1931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1975   -3.0661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4830   -3.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6264   -2.2411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6028   -4.6137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6028   -5.4387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8883   -5.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1739   -5.4387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1739   -4.6137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8883   -4.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2314   -3.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9459   -3.4786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4830   -4.3036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6604   -3.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3748   -3.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0893   -3.0661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8038   -3.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5183   -3.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6604   -2.2411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7162   -4.6137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7162   -5.4387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4307   -5.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1452   -5.4387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1452   -4.6137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4307   -4.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8038   -4.3036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2128   -2.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9273   -2.1039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1522   -2.1660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1661   -2.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6778   -2.4872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5786   -3.6978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7397   -1.4516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0252   -1.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3107   -1.4516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5963   -1.8641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8818   -1.4516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1673   -1.8641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8818   -0.6266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2327   -3.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4463   -4.2755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8629   -4.8588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4463   -5.4422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2431   -4.4890    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0296   -5.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7441   -5.6984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4307   -6.6762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4594   -5.8512    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.8883   -6.6762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3173   -5.8512    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.9164    4.2023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4196    5.0627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4196    3.3419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0
  4  5  2  0
  6  1  2  0
  3  7  1  0
  8  6  1  1
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 15 16  1  0
 16 17  1  0
 18 19  1  0
 19 15  1  0
 15 13  1  1
 19 20  2  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  2  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 21 28  1  1
 31 32  1  0
 16 33  1  6
  1  2  1  0
  3  4  1  0
  6  5  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 11 34  1  6
  8 38  1  0
 38 39  1  0
 39 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  1  1
 41 45  1  6
 45 46  1  0
 46 47  1  0
 47 48  1  0
 46 49  2  0
 48 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 59 61  1  0
  9 62  2  0
 50 63  2  0
 47 64  1  6
 24 65  1  0
 67 68  2  0
 69 70  2  0
 71 66  2  0
 66 67  1  0
 68 69  1  0
 71 70  1  0
 24 67  1  6
 70 72  1  0
 65 73  1  0
 74 75  1  0
 75 76  1  0
 76 77  1  0
 75 73  1  1
 65 78  2  0
 74 79  2  0
 74 80  1  0
 76 81  1  1
 43 82  1  0
 82 83  1  0
 83 84  1  0
 84 85  1  0
 85 86  1  0
 82 87  2  0
 89 90  2  0
 91 92  2  0
 93 88  2  0
 89 88  1  0
 93 92  1  0
 90 91  1  0
 90 94  1  0
 86 95  1  0
 83 93  1  1
 85 96  2  0
 95 97  1  0
 97 98  1  0
 86 99  1  1
 97100  2  0
 98101  1  0
 98102  1  1
102103  1  0
103104  1  0
103105  1  0
105106  1  0
106107  1  0
104107  1  0
107108  2  0
101109  1  0
109110  1  0
110111  1  0
111112  1  0
112113  1  0
109114  2  0
113115  1  0
115116  1  0
112117  2  0
119120  2  0
121122  2  0
123118  2  0
118119  1  0
120121  1  0
123122  1  0
113123  1  1
116124  1  0
124125  1  0
116126  2  0
125127  1  0
127128  1  0
128129  1  0
129130  1  0
130131  1  0
127132  2  0
134135  2  0
136137  2  0
138133  2  0
133134  1  0
135136  1  0
138137  1  0
128138  1  1
130139  2  0
124140  1  1
140141  1  0
 80142  1  0
142143  1  0
131144  1  0
144143  1  0
143145  2  0
142146  1  6
146147  1  0
147148  1  0
148149  1  0
149150  1  0
150151  1  0
150152  2  0
131153  1  6
153154  1  0
154155  1  0
155156  1  0
154157  1  0
157158  1  0
156158  1  0
158159  2  0
135160  1  0
121161  1  0
120162  1  0
119163  1  0
164165  2  0
164166  1  0
 64164  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3 164 165 166
M  SBL   1  1 174
M  SMT   1 COOH
M  SBV   1174  -10.6321    7.3587
M  END
>  <MOL_ID>
marinedrugs-11-03875-s002

>  <DOI>
10.3390/md11103875

$$$$

File : marinedrugs-11-03875-s002-mod.mol

166174  0  0  0  0  0  0  0  0999 V2000
    8.6550   -6.7383   20.5007 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3990   -5.5775   20.4141 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8624   -4.4553   19.7998 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5795   -4.5020   19.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8396   -5.6652   19.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3766   -6.7822   19.9759 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5921   -3.3121   19.7137 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5674   -8.0499   20.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9474   -8.7956   21.3245 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0074   -8.1211   22.5064 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3868   -8.9192   23.6912 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7354   -7.9836   24.8203 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2018   -8.5065   25.9863 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6019   -6.7850   24.6915 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5259   -7.5505   27.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1399   -6.2861   26.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0980   -5.4280   25.9900 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1716   -7.4135   28.9050 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5145   -8.1933   28.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   -9.3872   27.9538 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1340   -8.1068   29.7880 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2800   -7.1735   30.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4199   -7.6722   30.6299 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5068   -6.7088   30.8943 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1868   -5.9905   29.8309 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7477  -10.3692   27.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2712   -9.2378   27.8670 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6524   -9.3427   29.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5088  -10.5796   29.7000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9839  -11.7139   29.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6052  -11.6114   27.8347 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0731  -12.7259   27.2135 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0499   -6.6693   25.2905 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2133   -9.8086   24.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9885   -8.9370   24.3916 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8518   -9.8126   24.9227 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6759   -8.9757   25.1961 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8382   -8.8915   18.9037 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7152   -8.4833   17.9660 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2782   -7.4157   18.0853 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9965   -9.3548   16.7691 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5066   -9.5635   16.6323 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8926   -9.3967   15.2433 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8707  -10.9750   17.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4820   -8.7055   15.5608 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1904   -8.8622   15.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6612   -8.1943   13.9665 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2412   -8.5168   13.8057 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4539   -9.5408   15.8936 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8751   -9.6889   13.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4626   -9.9649   12.9891 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0869  -11.1724   12.5116 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0529  -12.2704   12.4568 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6764  -13.4682   12.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6711  -14.5989   11.9496 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1227  -15.7997   12.7232 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1326  -16.9476   12.6659 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5843  -18.1483   13.4394 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5942  -19.2963   13.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8716  -18.8890   14.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9947  -20.5366   14.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1965   -9.9818   21.2813 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7198  -10.5176   12.9653 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8290   -6.6787   14.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8180   -7.4502   30.9366 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3427   -6.0605   28.4827 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5453   -5.6778   29.7958 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7828   -4.3508   30.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8178   -3.4036   29.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6148   -3.7850   27.7795 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3771   -5.1173   27.4740 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6487   -2.8552   26.7890 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9787   -6.7367   30.9399 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3489   -6.6885   30.4211 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2288   -7.5240   30.9856 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0654   -8.7950   30.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7132   -8.4423   28.8104 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8398   -8.6624   30.9668 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1803   -5.5096   30.1917 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5514   -7.2735   30.1727 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3826   -9.5735   30.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1862   -9.5903   14.9396 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6556   -9.4204   13.5177 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9395  -10.1263   13.3477 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9100   -9.4746   12.6494 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2214  -10.1725   12.4009 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9716   -9.9002   15.8039 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7391   -9.1680   11.9283 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8003   -9.6979   11.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7544  -11.0674   10.8471 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6517  -11.9012   11.4982 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5885  -11.3664   12.3612 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6323  -10.0012   12.5762 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8315  -11.5911    9.9980 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3019   -9.1670   12.3352 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7214   -8.3509   12.2340 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5669   -9.6445   12.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7343   -8.6934   12.4537 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1516  -10.9352   11.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7531  -10.8304   12.6664 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9355   -9.4075   12.9314 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9580   -8.2138   11.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7525   -7.3893   10.5622 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5966   -6.1982   11.4082 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9881   -6.8310    9.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9452   -5.3718    9.3140 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7180   -5.0794   10.6308 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6262   -3.8648   11.0948 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.9385   -8.6483   13.4486 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1772   -9.3302   13.9715 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9839   -8.3410   14.7158 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.7191   -8.8230   15.7579 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5674   -7.8636   16.5524 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8381   -7.4403   13.4883 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.0258   -8.5336   17.7841 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.2833   -7.7356   18.8556 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6907  -10.0020   16.0406 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.7555   -6.2291   15.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8488   -5.8437   14.3228 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9519   -6.6802   14.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9539   -7.9018   14.8832 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8578   -8.2820   15.6353 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7604   -7.4466   15.7315 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7596   -8.3614   20.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7103   -7.3443   21.2118 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.1309   -6.5349   18.7772 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.6182   -7.8170   22.4869 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5628   -6.8344   23.6279 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2253   -7.5604   24.8674 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.6562   -6.8345   25.8675 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2914   -7.5227   27.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5811   -9.0104   22.6998 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.1086   -4.8996   23.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3374   -4.2844   23.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3668   -4.9382   24.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1593   -6.2086   24.5882 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9287   -6.8195   24.4435 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9044   -6.1658   23.7838 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4454   -5.6489   25.7228 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.1973   -8.8557   19.9689 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0216   -7.7772   19.5222 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6071   -6.4065   29.6226 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5434   -7.2503   28.7967 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4022   -6.6354   27.9360 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.5329   -8.4589   28.8969 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3815   -5.7520   30.7684 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4521   -4.8148   31.5422 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2265   -4.1603   32.6880 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3366   -3.2630   33.4290 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8045   -2.5734   34.4882 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9858   -1.7478   35.1699 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.9652   -2.6960   34.8288 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5607   -7.8105   27.9619 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4107   -8.8445   27.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7265   -9.0997   27.9774 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6816  -10.5263   28.3261 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.7340  -10.1486   27.2061 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.5157  -11.0645   27.8550 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1853  -12.3161   28.0074 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.5766   -4.3353   24.2115 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.3312   -8.9517   14.7625 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   29.0281   -6.3040   13.4838 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.8417   -4.3150   13.5000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4038   -6.0187   12.8048 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9293   -6.6822   11.9135 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5522   -4.6937   12.6493 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0
  4  5  2  0
  6  1  2  0
  3  7  1  0
  8  6  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 15 16  1  0
 16 17  1  0
 18 19  1  0
 19 15  1  0
 15 13  1  0
 19 20  2  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  2  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 21 28  1  0
 31 32  1  0
 16 33  1  0
  1  2  1  0
  3  4  1  0
  6  5  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 11 34  1  0
  8 38  1  0
 38 39  1  0
 39 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  1  0
 41 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 46 49  2  0
 48 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 59 61  1  0
  9 62  2  0
 50 63  2  0
 47 64  1  0
 24 65  1  0
 67 68  2  0
 69 70  2  0
 71 66  2  0
 66 67  1  0
 68 69  1  0
 71 70  1  0
 24 67  1  0
 70 72  1  0
 65 73  1  0
 74 75  1  0
 75 76  1  0
 76 77  1  0
 75 73  1  0
 65 78  2  0
 74 79  2  0
 74 80  1  0
 76 81  1  0
 43 82  1  0
 82 83  1  0
 83 84  1  0
 84 85  1  0
 85 86  1  0
 82 87  2  0
 89 90  2  0
 91 92  2  0
 93 88  2  0
 89 88  1  0
 93 92  1  0
 90 91  1  0
 90 94  1  0
 86 95  1  0
 83 93  1  0
 85 96  2  0
 95 97  1  0
 97 98  1  0
 86 99  1  0
 97100  2  0
 98101  1  0
 98102  1  0
102103  1  0
103104  1  0
103105  1  0
105106  1  0
106107  1  0
104107  1  0
107108  2  0
101109  1  0
109110  1  0
110111  1  0
111112  1  0
112113  1  0
109114  2  0
113115  1  0
115116  1  0
112117  2  0
119120  2  0
121122  2  0
123118  2  0
118119  1  0
120121  1  0
123122  1  0
113123  1  0
116124  1  0
124125  1  0
116126  2  0
125127  1  0
127128  1  0
128129  1  0
129130  1  0
130131  1  0
127132  2  0
134135  2  0
136137  2  0
138133  2  0
133134  1  0
135136  1  0
138137  1  0
128138  1  0
130139  2  0
124140  1  0
140141  1  0
 80142  1  0
142143  1  0
131144  1  0
144143  1  0
143145  2  0
142146  1  0
146147  1  0
147148  1  0
148149  1  0
149150  1  0
150151  1  0
150152  2  0
131153  1  0
153154  1  0
154155  1  0
155156  1  0
154157  1  0
157158  1  0
156158  1  0
158159  2  0
135160  1  0
121161  1  0
120162  1  0
119163  1  0
164165  2  0
164166  1  0
 64164  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3 164 165 166
M  SBL   1  1 174
M  SMT   1 COOH
M  SBV   1174  -10.6321    7.3587
M  END
>  <MOL_ID>
marinedrugs-11-03875-s002-mod

>  <DOI>
10.3390/md11103875

$$$$

File : marinedrugs-11-03802-s005.mol

 26 29  0  0  0  0  0  0  0  0999 V2000
    0.4459   -0.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0969    0.3928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0969   -0.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3824   -0.8447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6679   -0.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6679    0.3928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3824    0.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -0.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8833    0.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8768   -0.6395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8113   -0.8447    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.9917   -0.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1160   -0.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1176    0.5961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8694    0.6818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4590   -0.6721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6800   -0.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6901    0.5323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3855    0.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4708    1.3622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5759   -1.3622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8113    1.0378    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.3609    0.4350    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0334    0.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1924   -0.5269    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1386   -0.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  2  2  0
  8  9  1  0
  9  6  1  0
  5 10  1  0
  8 10  1  0
  3 11  1  0
  8  1  1  0
  1 12  1  0
 13 14  2  0
 15  1  1  0
 13 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
  9 20  2  0
 12 21  2  0
 15 18  1  0
 12 17  1  0
 14 22  1  0
 23 24  1  0
  1 23  1  0
 25 26  1  0
  8 25  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  23  24
M  SBL   1  1  27
M  SMT   1 SCH3
M  SBV   1 27   -7.5419    7.1420
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  25  26
M  SBL   2  1  29
M  SMT   2 SCH3
M  SBV   2 29   -7.2509    6.1736
M  END
>  <MOL_ID>
marinedrugs-11-03802-s005

>  <DOI>
10.3390/md11103802

$$$$

File : marinedrugs-11-03802-s005-mod.mol

 26 29  0  0  0  0  0  0  0  0999 V2000
   -0.0187    1.5258    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4802   -2.6974   -2.9613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2797   -2.6364   -3.6553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2115   -1.9262   -3.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3253   -1.2588   -1.9299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5400   -1.3212   -1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6160   -2.0470   -1.7566 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4103   -0.5462    0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6042   -0.4957   -1.2407 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1070   -3.5358   -5.3097 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.3937    2.0679   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4070    4.2503   -2.9711 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1936    4.1963   -3.6428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6443    2.0307   -1.2152 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5656    3.5878   -1.7759 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4998    2.8562   -1.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2719    2.8012   -1.9138 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1350    3.4813   -3.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2564   -0.3769    0.8654 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2559    1.8898    0.8347 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9897    5.1125   -5.2845 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9119    2.1318    1.4683 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9510    3.9263    1.2061 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9237   -0.6276    1.4347 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9881   -2.4150    1.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  2  2  0
  8  9  1  0
  9  6  1  0
  5 10  1  0
  8 10  1  0
  3 11  1  0
  8  1  1  0
  1 12  1  0
 13 14  2  0
 15  1  1  0
 13 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
  9 20  2  0
 12 21  2  0
 15 18  1  0
 12 17  1  0
 14 22  1  0
 23 24  1  0
  1 23  1  0
 25 26  1  0
  8 25  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  23  24
M  SBL   1  1  27
M  SMT   1 SCH3
M  SBV   1 27   -7.5419    7.1420
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  25  26
M  SBL   2  1  29
M  SMT   2 SCH3
M  SBV   2 29   -7.2509    6.1736
M  END
>  <MOL_ID>
marinedrugs-11-03802-s005-mod

>  <DOI>
10.3390/md11103802

$$$$

File : marinedrugs-11-03802-s004.mol

 13 14  0  0  0  0  0  0  0  0999 V2000
   -1.6580    0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6580   -0.6910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9435   -1.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2290   -0.6910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2290    0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9435    0.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0405   -0.2785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5556    0.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5620   -0.8983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3725   -1.1035    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.9681    1.1035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6580   -0.2232    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3725   -0.6357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  7  8  1  0
  8  5  1  0
  4  9  1  0
  7  9  2  0
  2 10  1  0
  8 11  2  0
  7 12  1  0
 12 13  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  12  13
M  SBL   1  1  13
M  SMT   1 SCH3
M  SBV   1 13   -7.4417    5.5724
M  END
>  <MOL_ID>
marinedrugs-11-03802-s004

>  <DOI>
10.3390/md11103802

$$$$

File : marinedrugs-11-03802-s004-mod.mol

 13 14  0  0  0  0  0  0  0  0999 V2000
   -0.0167    1.3782    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2048   -0.6963   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4098   -0.0008   -0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3809    1.4089   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1742    2.0895    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5678    0.5495   -0.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    1.8371   -0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7096   -0.4311   -0.0356 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6284   -0.9618    0.0130 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.2386    2.9679   -0.0224 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3225    0.3901   -0.0561 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4741   -1.4135   -0.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  7  8  1  0
  8  5  1  0
  4  9  1  0
  7  9  2  0
  2 10  1  0
  8 11  2  0
  7 12  1  0
 12 13  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  12  13
M  SBL   1  1  13
M  SMT   1 SCH3
M  SBV   1 13   -7.4417    5.5724
M  END
>  <MOL_ID>
marinedrugs-11-03802-s004-mod

>  <DOI>
10.3390/md11103802

$$$$

File : marinedrugs-11-03802-s003.mol

 15 16  0  0  0  0  0  0  0  0999 V2000
   -1.7058    0.1060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7058   -0.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9913   -1.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2769   -0.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2769    0.1060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9913    0.5185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0133   -0.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5078    0.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5142   -0.9263    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4203   -1.1315    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7213    1.1578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2729   -1.1578    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5585   -0.7453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7058    0.1081    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4203   -0.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  7  8  1  0
  8  5  1  0
  4  9  1  0
  7  9  1  0
  2 10  1  0
  8 11  2  0
  7 12  1  0
 12 13  1  0
  7 14  1  0
 14 15  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  12  13
M  SBL   1  1  13
M  SMT   1 SCH3
M  SBV   1 13   -7.2911    4.2356
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  14  15
M  SBL   2  1  15
M  SMT   2 SCH3
M  SBV   2 15   -6.8582    5.5015
M  END
>  <MOL_ID>
marinedrugs-11-03802-s003

>  <DOI>
10.3390/md11103802

$$$$

File : marinedrugs-11-03802-s003-mod.mol

 15 16  0  0  0  0  0  0  0  0999 V2000
   -0.2725    0.2577   -0.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0387   -1.0943   -0.4464 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3510   -1.5145   -0.3980 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3844   -0.5837   -0.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0686    0.7832   -0.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7299    1.1944   -0.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4241    0.5241   -0.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3153    1.5535   -0.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7556   -0.7766   -0.2344 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3497   -2.3709   -0.5819 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.4312    2.7594   -0.0775 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5222    0.7750   -1.5569 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6649   -0.6292   -1.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3657    0.6284    1.4119 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5395   -1.1095    1.9018 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  7  8  1  0
  8  5  1  0
  4  9  1  0
  7  9  1  0
  2 10  1  0
  8 11  2  0
  7 12  1  0
 12 13  1  0
  7 14  1  0
 14 15  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  12  13
M  SBL   1  1  13
M  SMT   1 SCH3
M  SBV   1 13   -7.2911    4.2356
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  14  15
M  SBL   2  1  15
M  SMT   2 SCH3
M  SBV   2 15   -6.8582    5.5015
M  END
>  <MOL_ID>
marinedrugs-11-03802-s003-mod

>  <DOI>
10.3390/md11103802

$$$$

File : marinedrugs-11-03802-s002.mol

 18 18  0  0  0  0  0  0  0  0999 V2000
   -1.8013   -0.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8013   -1.3104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0868   -1.7229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3723   -1.3104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3723   -0.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0868   -0.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8972   -0.8979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4123   -0.2304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4188   -1.5177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5157   -1.7229    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.5147   -0.8426    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2292   -1.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8657    0.8979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6907    0.8979    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6907    1.7229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6907    0.0729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5157    0.8979    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4432   -0.7521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  7  8  1  0
  8  5  1  0
  4  9  1  0
  7  9  1  0
  2 10  1  0
  7 11  1  0
 11 12  1  0
  8 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  2  0
 14 17  1  0
M  CHG  1  17  -1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  11  12
M  SBL   1  1  12
M  SMT   1 SCH3
M  SBV   1 12   -7.1724    4.5405
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  6  13  14  15  16  17  18
M  SBL   2  1  14
M  SMT   2 OSO3-X+
M  SBV   2 14   -7.3365    5.6136
M  END
>  <MOL_ID>
marinedrugs-11-03802-s002

>  <DOI>
10.3390/md11103802

$$$$

File : marinedrugs-11-03802-s002-mod.mol

 18 18  0  0  0  0  0  0  0  0999 V2000
   -0.0167    1.3797    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2032   -0.6817   -0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4090    0.0228   -0.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3786    1.4086   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1729    2.0833    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6685    0.6511   -0.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015    1.9207   -0.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7173   -0.4635   -0.0350 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6243   -0.9688    0.0124 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.6891    0.6030   -1.5372 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3190    0.1180   -0.9058 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0415    2.7018   -1.1961 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9697    4.2043   -0.9643 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8730    4.8269   -2.2754 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7853    4.4479   -0.1556 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1915    4.5804   -0.2701 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.3190    9.8269    5.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  7  8  1  0
  8  5  1  0
  4  9  1  0
  7  9  1  0
  2 10  1  0
  7 11  1  0
 11 12  1  0
  8 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  2  0
 14 17  1  0
M  CHG  1  17  -1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  11  12
M  SBL   1  1  12
M  SMT   1 SCH3
M  SBV   1 12   -7.1724    4.5405
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  6  13  14  15  16  17  18
M  SBL   2  1  14
M  SMT   2 OSO3-X+
M  SBV   2 14   -7.3365    5.6136
M  END
>  <MOL_ID>
marinedrugs-11-03802-s002-mod

>  <DOI>
10.3390/md11103802

$$$$

File : marinedrugs-11-03802-s001.mol

 12 13  0  0  0  0  0  0  0  0999 V2000
   -1.4045    0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4045   -0.6910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6900   -1.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0244   -0.6910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0244    0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6900    0.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2940   -0.2785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8091    0.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8155   -0.8983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1190   -0.2785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216    1.1035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1190   -1.1035    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  7  8  1  0
  8  5  1  0
  4  9  1  0
  7  9  1  0
  7 10  2  0
  8 11  2  0
  2 12  1  0
M  END
>  <MOL_ID>
marinedrugs-11-03802-s001

>  <DOI>
10.3390/md11103802

$$$$

File : marinedrugs-11-03802-s001-mod.mol

 12 13  0  0  0  0  0  0  0  0999 V2000
   -0.0167    1.3821    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2016   -0.6935   -0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4048   -0.0010   -0.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3825    1.4036   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1675    2.0893    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5905    0.5801   -0.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7882    1.8472   -0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7241   -0.4477   -0.0357 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8008    0.4977   -0.0516 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2047    2.9871   -0.0236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6281   -0.9623    0.0124 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  7  8  1  0
  8  5  1  0
  4  9  1  0
  7  9  1  0
  7 10  2  0
  8 11  2  0
  2 12  1  0
M  END
>  <MOL_ID>
marinedrugs-11-03802-s001-mod

>  <DOI>
10.3390/md11103802

$$$$

File : marinedrugs-11-03735-s004.mol

 17 19  0  0  0  0  0  0  0  0999 V2000
   -0.4469    0.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1928   -0.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9129   -0.1714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8324    0.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1928    0.9919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6728    0.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5777    0.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4662   -0.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8692   -0.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2018    1.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3797   -0.1346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0075   -0.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0075   -1.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8692   -0.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0332    0.4010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8095    0.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8692   -1.0702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  4  5  1  0
  5  1  1  0
  2  6  1  0
  6  4  1  0
  6  7  1  0
  3  8  1  0
  8  9  1  0
  7  9  1  0
  4 10  1  0
 11  1  1  0
 11  2  1  0
 11 12  1  6
 12 13  1  0
 12 14  1  0
  6 15  1  6
  7 16  2  0
  9 17  1  6
  4  3  1  0
M  END
>  <MOL_ID>
marinedrugs-11-03735-s004

>  <DOI>
10.3390/md11103735

$$$$

File : marinedrugs-11-03735-s004-mod.mol

 17 19  0  0  0  0  0  0  0  0999 V2000
   -0.0106    1.7060    0.4482 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3782    1.0878    0.7673 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3017   -0.3431    0.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0220   -0.4784    1.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1865    0.1827    0.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7158    0.4972    2.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7417   -0.2801    2.8509 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4502   -1.2277    0.6970 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2512   -1.5509    2.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7346   -1.8723    1.6088 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4283    2.0446    0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7508    3.4897    0.4178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1851    3.8209    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7814    4.4359   -0.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0657    1.1646    2.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1509    0.1142    4.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4949   -1.9426    2.7703 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  4  5  1  0
  5  1  1  0
  2  6  1  0
  6  4  1  0
  6  7  1  0
  3  8  1  0
  8  9  1  0
  7  9  1  0
  4 10  1  0
 11  1  1  0
 11  2  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
  6 15  1  0
  7 16  2  0
  9 17  1  0
  4  3  1  0
M  END
>  <MOL_ID>
marinedrugs-11-03735-s004-mod

>  <DOI>
10.3390/md11103735

$$$$

File : marinedrugs-11-03735-s003.mol

 18 20  0  0  0  0  0  0  0  0999 V2000
   -0.7984    0.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1773   -0.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5219   -0.1665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4438    0.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1773    0.9631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2888    0.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1674    0.0845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0044   -0.3392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5605   -0.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3830    0.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8024    1.2255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0042    1.0546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7331   -0.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3427   -0.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3427   -1.2255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0042   -0.2393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3322    0.3893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1151   -1.1966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  4  5  1  0
  5  1  1  0
  2  6  1  0
  6  4  1  0
  6  7  1  0
  3  8  1  0
  8  9  1  0
  4 11  1  0
 10 12  1  0
 13  1  1  0
 13  2  1  0
 13 14  1  6
 14 15  1  0
 14 16  1  0
  7  9  2  0
  8 18  1  6
  7 10  1  0
  6 17  1  6
  4  3  1  0
M  END
>  <MOL_ID>
marinedrugs-11-03735-s003

>  <DOI>
10.3390/md11103735

$$$$

File : marinedrugs-11-03735-s003-mod.mol

 18 20  0  0  0  0  0  0  0  0999 V2000
   -0.0187    1.5312    0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2220    1.2337    1.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4704   -0.2218    0.6057 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0201   -0.4800    1.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2914    0.6134    2.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0778    0.0034    3.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5074   -0.9069    1.5029 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1295   -0.7224    2.9527 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6675    0.2227    4.6890 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7298   -1.8737    1.6075 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5766   -0.4601    5.5545 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4342    2.0283   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4725    3.5185    0.3438 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9220    4.0078    0.3311 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6607    4.3018   -0.6898 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4345    1.2186    2.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7934   -0.3289    1.2697 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  4  5  1  0
  5  1  1  0
  2  6  1  0
  6  4  1  0
  6  7  1  0
  3  8  1  0
  8  9  1  0
  4 11  1  0
 10 12  1  0
 13  1  1  0
 13  2  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
  7  9  2  0
  8 18  1  0
  7 10  1  0
  6 17  1  0
  4  3  1  0
M  END
>  <MOL_ID>
marinedrugs-11-03735-s003-mod

>  <DOI>
10.3390/md11103735

$$$$

File : marinedrugs-11-03735-s002.mol

 18 20  0  0  0  0  0  0  0  0999 V2000
   -0.9326    0.6127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3031   -0.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4056   -0.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3264    0.6127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3031    0.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1693    0.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0599    0.0856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9937   -0.3492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4474   -0.1635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1138   -0.1687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2784    0.7601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6899    1.2421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9080    1.0689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8665   -0.1324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4843   -0.5152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4843   -1.2421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1138   -0.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4602    0.3946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  4  5  1  0
  5  1  1  0
  2  6  1  0
  6  4  1  0
  6  7  1  0
  3  8  1  0
  8  9  1  0
  7  9  1  0
  9 10  2  0
  7 11  1  6
  4 12  1  0
 11 13  1  0
 14  1  1  0
 14  2  1  0
 14 15  1  6
 15 16  1  0
 15 17  1  0
  6 18  1  6
  4  3  1  0
M  END
>  <MOL_ID>
marinedrugs-11-03735-s002

>  <DOI>
10.3390/md11103735

$$$$

File : marinedrugs-11-03735-s002-mod.mol

 18 20  0  0  0  0  0  0  0  0999 V2000
   -0.0333    1.6194    0.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3132    1.1659    0.9141 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4022   -0.2747    0.3757 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0282   -0.4749    1.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1059    0.0864    0.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4961    0.5730    2.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3980   -0.0515    3.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5039   -1.0866    1.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0758   -1.2565    2.5245 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2626   -2.2822    3.1338 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4510    0.9626    3.6084 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7502   -1.8694    1.6117 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2086    0.4138    4.6886 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4276    2.0449    0.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5972    3.5156    0.3998 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0544    3.9329    0.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6887    4.3808   -0.4759 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7099    1.2207    2.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  4  5  1  0
  5  1  1  0
  2  6  1  0
  6  4  1  0
  6  7  1  0
  3  8  1  0
  8  9  1  0
  7  9  1  0
  9 10  2  0
  7 11  1  0
  4 12  1  0
 11 13  1  0
 14  1  1  0
 14  2  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
  6 18  1  0
  4  3  1  0
M  END
>  <MOL_ID>
marinedrugs-11-03735-s002-mod

>  <DOI>
10.3390/md11103735

$$$$

File : marinedrugs-11-03661-s001.mol

 24 23  0  0  0  0  0  0  0  0999 V2000
   -5.9413   -0.3381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2268    0.0745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5124   -0.3381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7979    0.0745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0827   -0.3381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3684    0.0745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6539   -0.3381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9394    0.0745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2250   -0.3381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4896    0.0745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2040   -0.3381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6558    0.0745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6962    0.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4081    0.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9655   -0.3653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6669    0.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2855   -0.3653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9044    0.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6558   -0.4117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1086    0.0704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9336    0.0704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9044    0.8516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9281   -0.5709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4142   -0.8516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  1 12  1  0
 11 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 20 21  3  0
 13 20  1  0
 21 14  1  0
 18 22  2  0
  3  4  1  0
 23 24  1  0
 17 23  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  23  24
M  SBL   1  1  23
M  SMT   1 OCH3
M  SBV   1 23   -7.7017    6.3005
M  END
>  <MOL_ID>
marinedrugs-11-03661-s001

>  <DOI>
10.3390/md11103661

$$$$

File : marinedrugs-11-03661-s001-mod.mol

 24 23  0  0  0  0  0  0  0  0999 V2000
   -0.0187    1.5258    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4333   -0.5336    0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4126   -2.0635    0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8479   -2.5931    0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8272   -4.1229    0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2626   -4.6525    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2418   -6.1823    0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6772   -6.7119    0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6565   -8.2417    0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0918   -8.7713    0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4167    2.0553   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0711  -10.3012    0.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9344  -11.7265    0.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9137  -13.2564    0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3491  -13.7859    0.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3283  -15.3158    0.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7355  -15.8380    0.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4297  -15.6141    1.2988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4521  -10.8107    0.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5535  -11.2170    0.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2390  -16.4582   -0.7345 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7642  -15.7778   -1.1915 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0822  -17.0289   -1.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  1 12  1  0
 11 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 20 21  3  0
 13 20  1  0
 21 14  1  0
 18 22  2  0
  3  4  1  0
 23 24  1  0
 17 23  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  23  24
M  SBL   1  1  23
M  SMT   1 OCH3
M  SBV   1 23   -7.7017    6.3005
M  END
>  <MOL_ID>
marinedrugs-11-03661-s001-mod

>  <DOI>
10.3390/md11103661

$$$$

File : marinedrugs-11-03500-s001.mol

 43 50  0  0  0  0  0  0  0  0999 V2000
   -1.0717    3.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    2.3047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    2.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    3.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    3.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.8922    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    2.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    3.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    1.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    2.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    3.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    3.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.0672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.5828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    1.0672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    0.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.1703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.5828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -0.5828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8026   -1.2972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0881   -0.8847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3737   -1.2972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6592   -0.8847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1658   -0.8847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8803   -1.2972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0938   -0.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.4797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2852   -0.9671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7019   -1.5505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1231   -1.5505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2852   -2.1339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7065   -2.1339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2852   -2.9589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7065   -2.9589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7019   -3.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1231   -3.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5269   -1.5505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.2422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  5  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  9  1  0
  3 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 14  2  0
 15 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 16  1  0
 22 24  1  1
 24 25  1  0
 25 26  1  0
 26 27  1  0
 29 30  1  0
 30 31  1  0
 18 31  1  1
 15 32  1  6
 16 33  1  6
 33 34  1  0
 34 35  1  0
 34 36  1  0
 35 37  1  0
 36 38  2  0
 37 39  1  0
 38 40  1  0
 40 41  1  0
 41 39  1  0
 27 28  1  0
 34 42  1  6
 18 43  1  6
 35 17  1  6
 28 29  2  0
M  END
>  <MOL_ID>
marinedrugs-11-03500-s001

>  <DOI>
10.3390/md11093500

$$$$

File : marinedrugs-11-03500-s001-mod.mol

 43 50  0  0  0  0  0  0  0  0999 V2000
    0.4350    1.3070   -0.9436 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4317   -0.0121   -0.9060 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1327   -0.6983   -0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9148   -0.0275    0.9394 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9335    1.3760    0.9183 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1767    2.0454   -0.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7291   -0.4576    1.9658 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2854    0.6246    2.6233 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8228    1.8000    2.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1576    0.7174    3.7039 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5590    1.9529    4.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1012    3.1132    3.5568 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2368    3.0427    2.4864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0889   -2.1816   -0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2353   -2.8893    0.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2730   -4.1171   -0.7740 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0331   -4.9174   -0.8831 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1863   -4.3862   -0.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2142   -2.8656   -0.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6380   -3.1187    1.5443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9169   -4.5837    1.8343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8688   -5.1710    0.9064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4205   -5.0609   -0.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1458   -6.5954    1.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0810   -7.3110    1.9942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2565   -8.2469    1.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9453   -8.7813    1.8795 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2383   -8.5077    1.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6711   -7.2642    1.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8068   -6.1914    1.6380 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2176   -4.7722    1.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9925   -2.1737   -0.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5280   -3.5896   -2.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4157   -4.3642   -3.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0776   -5.4491   -2.2751 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3066   -5.0321   -4.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4314   -5.3874   -2.9335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2823   -6.2896   -4.5361 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8424   -6.8432   -3.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4629   -7.3711   -3.8135 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9200   -7.4236   -4.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2094   -3.7145   -3.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4871   -4.8298   -0.5584 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  5  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  9  1  0
  3 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 14  2  0
 15 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 16  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 29 30  1  0
 30 31  1  0
 18 31  1  0
 15 32  1  0
 16 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 35 37  1  0
 36 38  2  0
 37 39  1  0
 38 40  1  0
 40 41  1  0
 41 39  1  0
 27 28  1  0
 34 42  1  0
 18 43  1  0
 35 17  1  0
 28 29  2  0
M  END
>  <MOL_ID>
marinedrugs-11-03500-s001-mod

>  <DOI>
10.3390/md11093500

$$$$

File : marinedrugs-11-03472-s003.mol

 21 23  0  0  0  0  0  0  0  0999 V2000
   -2.5002    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5002   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7857   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0712   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0712    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7857    0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3577   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3577    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0722   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7867   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7867    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0722    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3691    1.4084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2023    1.4084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5002   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5002   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7857   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  5  1  0
 10 11  2  0
  7 12  2  0
  8 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16  9  1  0
  6 17  2  0
  6 18  2  0
 14 19  1  0
 19 20  2  0
 19 21  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  19  20  21
M  SBL   1  1  21
M  SMT   1 CO2H
M  SBV   1 21   -5.5272    6.3319
M  END
>  <MOL_ID>
marinedrugs-11-03472-s003

>  <DOI>
10.3390/md11093472

$$$$

File : marinedrugs-11-03472-s003-mod.mol

 21 23  0  0  0  0  0  0  0  0999 V2000
   -0.0158    1.3159    0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1505   -0.7488   -0.0019 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3927   -0.3436   -0.4062 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7342    0.9702   -0.4567 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5267    2.1785   -0.0008 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3869   -1.3808   -0.7969 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7434   -0.9658   -1.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0514    0.4065   -1.2593 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0221    1.3925   -0.8632 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2859    2.5799   -0.8871 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0895   -2.5569   -0.7617 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6468   -1.8627   -1.5786 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8639   -1.5068   -1.9670 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2388   -0.1643   -2.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3200    0.8133   -1.6621 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4637    3.1153   -1.0675 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8004    2.5414    1.3455 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8419   -2.5526   -2.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9589   -2.2378   -2.7059 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4917   -3.8520   -2.3000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  5  1  0
 10 11  2  0
  7 12  2  0
  8 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16  9  1  0
  6 17  2  0
  6 18  2  0
 14 19  1  0
 19 20  2  0
 19 21  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  19  20  21
M  SBL   1  1  21
M  SMT   1 CO2H
M  SBV   1 21   -5.5272    6.3319
M  END
>  <MOL_ID>
marinedrugs-11-03472-s003-mod

>  <DOI>
10.3390/md11093472

$$$$

File : marinedrugs-11-03472-s002.mol

 21 23  0  0  0  0  0  0  0  0999 V2000
   -2.5001    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5001   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7857   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0712   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0712    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7857    0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3567   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3577   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3577    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3567    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3567    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3567   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0722   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7867   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7867    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0722    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3690    1.4084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2023    1.4084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5001   -1.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5001   -0.4114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7856   -1.6489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  5  1  0
 10 11  2  0
  7 12  2  0
  8 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16  9  1  0
  6 17  2  0
  6 18  2  0
 14 19  1  0
 19 20  2  0
 19 21  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  19  20  21
M  SBL   1  1  21
M  SMT   1 CO2H
M  SBV   1 21   -5.0807    4.2069
M  END
>  <MOL_ID>
marinedrugs-11-03472-s002

>  <DOI>
10.3390/md11093472

$$$$

File : marinedrugs-11-03472-s002-mod.mol

 21 23  0  0  0  0  0  0  0  0999 V2000
   -0.0188    1.5338    0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6144   -0.4494   -1.2438 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8550   -0.0484   -1.6762 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4709    1.0682   -1.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7114    2.0935   -0.0030 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5265   -0.9088   -2.6927 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8581   -0.5384   -3.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4769    0.6324   -2.7508 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7875    1.4598   -1.7375 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3173    2.4739   -1.3253 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9789   -1.9177   -3.0862 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4579   -1.2923   -4.1277 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6494   -0.9767   -4.6163 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3207    0.1701   -4.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7275    0.9927   -3.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8088    3.4080   -0.5340 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3620    1.7386    1.2094 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2785   -1.8573   -5.6287 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3693   -1.5778   -6.0827 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6403   -2.9676   -6.0451 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  5  1  0
 10 11  2  0
  7 12  2  0
  8 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16  9  1  0
  6 17  2  0
  6 18  2  0
 14 19  1  0
 19 20  2  0
 19 21  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  19  20  21
M  SBL   1  1  21
M  SMT   1 CO2H
M  SBV   1 21   -5.0807    4.2069
M  END
>  <MOL_ID>
marinedrugs-11-03472-s002-mod

>  <DOI>
10.3390/md11093472

$$$$

File : marinedrugs-11-03472-s001.mol

 38 39  0  0  0  0  0  0  0  0999 V2000
   -8.4576    1.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4576    0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7431   -0.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0286    0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0286    1.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7431    1.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1721    1.4435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3142   -0.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5998    0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5998    1.0310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8862   -0.2060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1717    0.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4573   -0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7429    0.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0284   -0.2060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3148    0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6004   -0.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1141    0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8285   -0.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5429    0.2060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2565   -0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9710    0.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6854   -0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3998    0.2065    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1143   -0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5433   -1.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5433   -0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8288    0.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2576   -1.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9721   -1.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9721   -0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2576    0.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6866   -1.4435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1143   -1.0310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4589    0.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7445   -0.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6861    0.2071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1721   -0.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  1  7  1  0
  4  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 26 27  2  0
 27 28  1  0
 28 25  1  0
 26 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
 30 33  1  0
 25 34  2  0
  2 35  1  0
 35 36  1  0
 37 38  1  0
 31 37  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  35  36
M  SBL   1  1  36
M  SMT   1 OMe
M  SBV   1 36   -9.7261    6.6822
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  37  38
M  SBL   2  1  39
M  SMT   2 OMe
M  SBV   2 39   -9.0108    7.0939
M  END
>  <MOL_ID>
marinedrugs-11-03472-s001

>  <DOI>
10.3390/md11093472

$$$$

File : marinedrugs-11-03472-s001-mod.mol

 38 39  0  0  0  0  0  0  0  0999 V2000
   -0.0168    1.3875    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128   -0.6773   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3989    0.0333   -0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3801    1.4154   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1753    2.0935    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2028    2.0529    0.0189 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7150   -0.7007   -0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1404   -0.9382   -1.4627 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4435   -0.5497   -2.3762 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2953   -1.5823   -1.7231 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7088   -1.8132   -3.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0450   -2.5584   -3.1257 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4769   -2.7995   -4.5735 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7598   -3.5150   -4.5891 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2067   -3.7644   -5.9660 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5428   -4.5096   -5.9415 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0083   -4.7694   -7.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3444   -5.5145   -7.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7913   -5.7640   -8.7280 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0742   -6.4795   -8.7436 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5061   -6.7206  -10.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8423   -7.4658  -10.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2558   -7.6967  -11.5940 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4107   -8.3408  -11.8543 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1709  -10.6944  -13.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1522   -9.3123  -13.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8361   -8.5783  -13.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3758  -11.3725  -13.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5679  -10.6665  -13.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5490   -9.2749  -13.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3382   -8.6017  -13.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7538  -11.3319  -13.3399 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1076   -8.7293  -10.9409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1654   -0.7015    0.0099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0695   -2.1272    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7165   -8.5775  -13.3251 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6206   -7.1518  -13.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  1  7  1  0
  4  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 26 27  2  0
 27 28  1  0
 28 25  1  0
 26 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
 30 33  1  0
 25 34  2  0
  2 35  1  0
 35 36  1  0
 37 38  1  0
 31 37  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  35  36
M  SBL   1  1  36
M  SMT   1 OMe
M  SBV   1 36   -9.7261    6.6822
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  37  38
M  SBL   2  1  39
M  SMT   2 OMe
M  SBV   2 39   -9.0108    7.0939
M  END
>  <MOL_ID>
marinedrugs-11-03472-s001-mod

>  <DOI>
10.3390/md11093472

$$$$

File : marinedrugs-11-03410-s001.mol

 39 44  0  0  0  0  0  0  0  0999 V2000
   -3.5033   -1.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5033   -1.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7888   -2.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0744   -1.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0744   -1.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7888   -0.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2178   -2.3076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3599   -2.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6454   -1.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6454   -1.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3599   -0.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0744   -2.7201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0604   -0.2453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3599   -1.4826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0691   -0.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0691    0.1674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6454    0.5799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3599    0.1674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8537   -0.9126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3386   -0.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8537    0.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1232    0.0098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1232    0.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3386    1.0897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9078    0.5799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3928    1.2473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9078    1.9147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1232    1.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6454   -0.2451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0744    0.5799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2191    0.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3688    1.0897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8235   -0.9126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7631    1.6809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3404    1.9147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3609    2.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7291    2.7201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0820   -1.4825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2178    1.2473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  2  7  1  6
  4  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  5  1  0
  4 12  1  6
  5 13  1  1
 11 14  1  6
 10 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 11  1  0
 15 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 21  1  0
 23 25  1  6
 25 26  1  0
 26 27  1  0
 27 28  1  0
 23 28  1  1
 10 29  1  1
 18 30  1  1
 16 31  1  1
 21 32  1  6
 20 33  1  6
 24 34  1  1
 24 35  1  6
 27 36  1  0
 27 37  1  0
 15 38  1  6
 26 39  1  1
M  END
>  <MOL_ID>
marinedrugs-11-03410-s001

>  <DOI>
10.3390/md11093410

$$$$

File : marinedrugs-11-03410-s001-mod.mol

 39 44  0  0  0  0  0  0  0  0999 V2000
   -0.0187    1.5243    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7827   -0.5187    1.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2049    0.0320    1.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1927    1.5653    1.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4053    2.0757   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6147   -0.4721   -1.2003 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0051   -0.5067    2.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4413    0.0099    2.3019 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4530    1.5471    2.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6407    2.0474    1.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6915   -0.2923    0.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5373    2.0536    2.4989 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0658    1.5383    0.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8783    2.0195    2.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9208    3.5747    2.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022    4.0486    0.8784 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7598    3.5318    0.8509 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8673    1.6560    3.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9350    2.7737    3.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4367    3.7872    2.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8807    3.5405    4.4113 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3854    4.8445    4.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9112    5.1438    2.6492 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9076    4.8945    4.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0086    5.0115    5.8080 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6856    5.6993    6.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8904    5.8209    5.0043 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0424    1.8935    3.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9504    4.3125    1.7236 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2689    4.1176    3.3924 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8648    3.5648    1.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9290    2.3939    2.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8965    6.1467    2.6379 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0741    5.6392    1.7670 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9457    4.8605    7.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9762    7.0912    6.7681 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2646    1.6517    1.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1257    3.6323    6.4514 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  2  7  1  0
  4  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  5  1  0
  4 12  1  0
  5 13  1  0
 11 14  1  0
 10 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 11  1  0
 15 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 21  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 23 28  1  0
 10 29  1  0
 18 30  1  0
 16 31  1  0
 21 32  1  0
 20 33  1  0
 24 34  1  0
 24 35  1  0
 27 36  1  0
 27 37  1  0
 15 38  1  0
 26 39  1  0
M  END
>  <MOL_ID>
marinedrugs-11-03410-s001-mod

>  <DOI>
10.3390/md11093410

$$$$

File : marinedrugs-11-03372-s004.mol

 32 35  0  0  0  0  0  0  0  0999 V2000
   -3.8137   -1.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8137   -1.9285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0992   -2.3410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3847   -1.9285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3847   -1.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0992   -0.6910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6703   -2.3410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9558   -1.9285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9558   -1.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6703   -0.6910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2413   -0.6910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2413    0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9558    0.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6703    0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5433   -0.9459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0282   -0.2785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5433    0.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3847   -0.2785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5282   -2.3410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2413    0.9590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8532   -0.2785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9558    1.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6703    1.5160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3847    1.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8137    0.2785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8137    1.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0992    1.5160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5282    1.5160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0992    2.3410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3402    0.6025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3847    0.5465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2413    1.5160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 11 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
  5 18  1  1
  2 19  1  1
 12 20  1  1
 16 21  1  1
 17 22  1  1
 22 23  1  0
 23 24  1  0
 25 26  1  0
 26 27  1  0
 27 24  1  0
 26 28  1  0
 27 29  2  0
 17 30  1  6
 14 31  1  6
 22 32  1  6
M  END
>  <MOL_ID>
marinedrugs-11-03372-s004

>  <DOI>
10.3390/md11093372

$$$$

File : marinedrugs-11-03372-s004-mod.mol

 32 35  0  0  0  0  0  0  0  0999 V2000
    0.1316    1.6827    0.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1140    0.1624    0.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6978   -0.3532   -1.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5787    0.7410   -1.8199 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4509    1.4938   -0.8410 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5353    2.2863    0.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5331    0.9905   -3.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3228    2.0781   -3.7629 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7223    3.1164   -2.7024 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4614    2.3594   -1.5950 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5623    4.2063   -3.2865 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0575    4.0899   -2.9224 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2241    4.2023   -1.4290 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2457    3.2807   -0.6836 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6342    4.3212   -4.8178 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7506    5.3964   -4.9780 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6440    5.2778   -3.7189 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2561    0.4829   -0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7975   -0.3925    1.1938 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7236    2.8291   -3.4682 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5156    5.1319   -6.1540 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0862    4.9663   -4.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6556    6.1328   -4.9255 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    5.7616   -5.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7418    7.2084   -7.8516 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2570    7.0569   -7.7028 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6063    6.9106   -6.2442 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7227    5.8151   -8.4658 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3976    7.7823   -5.6696 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5882    6.1807   -3.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3695    4.1107    0.0906 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9290    4.7609   -2.8554 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 11 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
  5 18  1  0
  2 19  1  0
 12 20  1  0
 16 21  1  0
 17 22  1  0
 22 23  1  0
 23 24  1  0
 25 26  1  0
 26 27  1  0
 27 24  1  0
 26 28  1  0
 27 29  2  0
 17 30  1  0
 14 31  1  0
 22 32  1  0
M  END
>  <MOL_ID>
marinedrugs-11-03372-s004-mod

>  <DOI>
10.3390/md11093372

$$$$

File : marinedrugs-11-03372-s003.mol

 24 25  0  0  0  0  0  0  0  0999 V2000
   -0.5230    1.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   -1.0791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    0.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.6666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914   -0.6666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   -1.9041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    0.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -0.6666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.6666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    0.7623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039   -1.3811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520   -1.0791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520    1.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6664    0.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6664   -0.6666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539    0.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    1.9041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3014    1.5471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4325    0.2003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0
  1  4  1  0
  5  2  2  0
  2  6  1  0
  2  7  1  0
  4  8  1  0
  6  9  1  0
  9 10  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 10 14  1  6
  6 15  1  6
  5 16  1  0
  3 17  1  0
 17 18  1  0
 16 19  1  0
 18 20  2  0
 20 19  1  0
 20 21  1  0
  1 22  1  6
  4 23  1  0
  1 23  1  0
  4 24  1  1
M  END
>  <MOL_ID>
marinedrugs-11-03372-s003

>  <DOI>
10.3390/md11093372

$$$$

File : marinedrugs-11-03372-s003-mod.mol

 24 25  0  0  0  0  0  0  0  0999 V2000
   -0.1747    1.2295   -0.6076 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0261    2.2227   -5.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0863   -0.2854   -0.8031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1240    1.9902   -0.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0317    1.3696   -5.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9479    3.4497   -4.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2487    1.9759   -6.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2484    3.4119   -0.8837 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8260    3.2768   -3.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3898    3.4667   -1.9010 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3802    2.3703   -1.6043 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3402    2.5138   -0.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4067    1.2925   -2.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8882    4.4339   -1.8362 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1915    3.6308   -3.6560 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1124    0.1427   -6.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1676   -0.6228   -1.6126 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8369   -0.5977   -3.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3709   -1.0133   -5.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7053   -1.0387   -3.9585 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0374   -1.5715   -3.4976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2599    1.9417   -1.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1462    1.7535    0.6826 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0495    1.4161   -0.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0
  1  4  1  0
  5  2  2  0
  2  6  1  0
  2  7  1  0
  4  8  1  0
  6  9  1  0
  9 10  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 10 14  1  0
  6 15  1  0
  5 16  1  0
  3 17  1  0
 17 18  1  0
 16 19  1  0
 18 20  2  0
 20 19  1  0
 20 21  1  0
  1 22  1  0
  4 23  1  0
  1 23  1  0
  4 24  1  0
M  END
>  <MOL_ID>
marinedrugs-11-03372-s003-mod

>  <DOI>
10.3390/md11093372

$$$$

File : marinedrugs-11-03372-s002.mol

 26 27  0  0  0  0  0  0  0  0999 V2000
   -0.2135    1.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2135   -1.0791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9280    0.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5009    0.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9280   -0.6666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5009   -0.6666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2135   -1.9041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3259    0.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3259   -0.6666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7384    0.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5634    0.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9759   -0.6666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9759    0.7623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1509    0.7623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9134   -1.3811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6425   -1.0791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6425    1.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3570    0.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3570   -0.6666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9445    0.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1195    0.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6260    1.9041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6109    1.5471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7419    0.2003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9759    1.1344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2615    0.7219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0
  1  4  1  0
  5  2  2  0
  2  6  1  0
  2  7  1  0
  4  8  1  0
  6  9  1  0
  9 10  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 10 14  1  6
  6 15  1  6
  5 16  1  0
  3 17  1  0
 17 18  1  0
 16 19  1  0
 18 20  1  0
 20 19  1  0
 20 21  2  0
  1 22  1  6
  4 23  1  0
  1 23  1  0
  4 24  1  1
 18 25  1  1
 25 26  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  25  26
M  SBL   1  1  26
M  SMT   1 OOH
M  SBV   1 26   -5.9475    9.7419
M  END
>  <MOL_ID>
marinedrugs-11-03372-s002

>  <DOI>
10.3390/md11093372

$$$$

File : marinedrugs-11-03372-s002-mod.mol

 26 27  0  0  0  0  0  0  0  0999 V2000
   -0.8975    1.3660   -0.9157 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8273    2.4910   -4.9219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7444   -0.1462   -1.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2982    2.1452   -0.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7901    1.7259   -5.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6831    3.7102   -4.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1655    2.1515   -5.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5146    3.5727   -0.8707 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4156    3.5841   -3.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7877    3.6267   -1.7173 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6627    2.4456   -1.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5457    2.4820   -0.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6556    1.3872   -2.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3269    4.5497   -1.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8208    3.8184   -3.1902 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9369    0.5073   -6.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1549   -0.5394   -2.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3631    0.2950   -3.5205 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8234   -0.4908   -5.7081 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6476   -0.5815   -4.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3733   -1.4217   -3.5188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7942    2.0663   -1.9386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8713    1.8867    0.4149 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2025    1.5854   -0.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2578    0.8479   -4.4879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1114   -0.1475   -5.1500 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0
  1  4  1  0
  5  2  2  0
  2  6  1  0
  2  7  1  0
  4  8  1  0
  6  9  1  0
  9 10  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 10 14  1  0
  6 15  1  0
  5 16  1  0
  3 17  1  0
 17 18  1  0
 16 19  1  0
 18 20  1  0
 20 19  1  0
 20 21  2  0
  1 22  1  0
  4 23  1  0
  1 23  1  0
  4 24  1  0
 18 25  1  0
 25 26  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  25  26
M  SBL   1  1  26
M  SMT   1 OOH
M  SBV   1 26   -5.9475    9.7419
M  END
>  <MOL_ID>
marinedrugs-11-03372-s002-mod

>  <DOI>
10.3390/md11093372

$$$$

File : marinedrugs-11-03350-s002.mol

 51 58  0  0  0  0  0  0  0  0999 V2000
   -3.9163   -0.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9163   -1.6802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2018   -2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4873   -1.6802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2018   -0.4427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7729    0.3823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4873    0.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2018    0.3823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0584    0.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3439    0.3823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3705    0.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0850    1.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6684    1.7907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2985    0.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0954    0.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6788    0.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4653    1.5772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5038    0.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4975    1.9218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2985   -0.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3439    1.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5575    2.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0259    2.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8509    2.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0644    3.3845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3866    3.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0748   -0.9657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2780   -1.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2780   -2.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4915   -2.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9081   -3.3845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1936   -2.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0199   -2.1751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8449   -2.1751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1235   -0.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9549   -1.4876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4282   -2.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2532   -1.9334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5360   -1.1290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8366   -2.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3329   -0.9155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4873    1.6198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7852   -2.6760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6185   -2.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4873   -0.8552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4811   -1.7907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7152   -0.1729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7518   -1.2741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9549   -0.8694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0748   -2.3946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9163    1.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  1  1  0
  6  7  1  0
  7  8  1  0
  8  5  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 13  1  0
 16 18  1  0
 12 13  1  1
 12 19  1  6
 14 20  1  0
 11 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  1
 23 26  1  6
  4 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 20 35  1  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 35 39  1  0
 39 38  1  0
 38 40  1  6
 39 41  1  6
  7 42  2  0
  3 43  1  6
  3 44  1  1
  4 45  1  6
  5 45  1  1
 33 46  1  1
 14 47  1  1
 36 48  1  6
 35 48  1  6
 36 49  1  1
 20 49  1  1
  4 50  1  6
 29 46  1  6
 29 50  1  6
 18 51  2  0
 24 19  1  0
M  END
>  <MOL_ID>
marinedrugs-11-03350-s002

>  <DOI>
10.3390/md11093350

$$$$

File : marinedrugs-11-03350-s002-mod.mol

 51 58  0  0  0  0  0  0  0  0999 V2000
   -0.0186    1.5195    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9151   -0.5439    1.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2837    0.1225    0.9800 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3988    2.0974   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2458    5.2869   -0.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2280    4.3059   -0.8152 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3038    3.6172    0.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4648    6.4382   -1.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9374    6.8605   -1.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5901    6.5475   -2.5655 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0694    6.7107   -2.6605 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4891    7.6188   -1.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7976    5.4028   -2.3735 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2811    5.6075   -2.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7881    6.7769   -2.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9777    7.9209   -1.5664 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2465    6.9504   -2.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5333    7.4530   -3.8917 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2155    4.1481   -2.9225 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8532    6.1893   -3.4979 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0397    5.8305   -4.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8593    6.8722   -5.6337 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3238    6.7329   -5.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2200    7.3660   -6.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7312    6.6264   -7.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2643   -0.4071    2.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6013   -0.5464    1.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2621   -0.2289   -0.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8117   -1.3265   -1.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3044   -1.0996   -2.5282 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0875    0.3952   -2.7723 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0824    1.2112   -1.9415 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4993    0.7289   -2.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6948    3.5328   -4.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3958    1.8492   -2.7529 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8628    1.3678   -2.7613 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7537    2.5511   -3.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1982    3.3190   -4.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1517    2.0295   -3.4760 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4874    2.5777   -5.5143 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1277    4.0391   -2.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0573   -1.9626    0.9468 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3085   -0.2481    2.4821 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1362    1.5406    1.0964 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8075    1.0365   -0.5513 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6465    5.2939   -1.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0918    2.2003   -4.1217 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3043    3.0487   -1.9689 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8364   -0.1887   -0.3031 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8039    8.0998   -1.8110 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  1  1  0
  6  7  1  0
  7  8  1  0
  8  5  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 13  1  0
 16 18  1  0
 12 13  1  0
 12 19  1  0
 14 20  1  0
 11 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  1  0
  4 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 20 35  1  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 35 39  1  0
 39 38  1  0
 38 40  1  0
 39 41  1  0
  7 42  2  0
  3 43  1  0
  3 44  1  0
  4 45  1  0
  5 45  1  0
 33 46  1  0
 14 47  1  0
 36 48  1  0
 35 48  1  0
 36 49  1  0
 20 49  1  0
  4 50  1  0
 29 46  1  0
 29 50  1  0
 18 51  2  0
 24 19  1  0
M  END
>  <MOL_ID>
marinedrugs-11-03350-s002-mod

>  <DOI>
10.3390/md11093350

$$$$

File : marinedrugs-11-03350-s001.mol

 52 59  0  0  0  0  0  0  0  0999 V2000
   -3.9157   -0.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9157   -1.6802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2013   -2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4868   -1.6802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2013   -0.4427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7723    0.3823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4868    0.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2013    0.3823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0579    0.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3434    0.3823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3711    0.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0856    1.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6689    1.7907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2991    0.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0960    0.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6793    0.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4658    1.5772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4981    1.9218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2991   -0.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3434    1.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5569    2.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0265    2.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8515    2.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0650    3.3845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3860    3.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0743   -0.9657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2774   -1.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2774   -2.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4909   -2.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9076   -3.3845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1931   -2.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0204   -2.1751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8454   -2.1751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1241   -0.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9554   -1.4876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288   -2.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2538   -1.9334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5366   -1.1290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8372   -2.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -0.9155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4868    1.6198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7846   -2.6760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6179   -2.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4868   -0.8552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4805   -1.7907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7157   -0.1729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7523   -1.2741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9554   -0.8694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0743   -2.3946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5032    0.7811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9157    1.4956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9157    0.0666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  1  1  0
  6  7  1  0
  7  8  1  0
  8  5  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 13  1  0
 12 13  1  1
 12 18  1  6
 14 19  1  0
 11 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  1
 22 25  1  6
  4 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 19 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 34 38  1  0
 38 37  1  0
 37 39  1  6
 38 40  1  6
  7 41  2  0
  3 42  1  6
  3 43  1  1
  4 44  1  6
  5 44  1  1
 32 45  1  1
 14 46  1  1
 35 47  1  6
 34 47  1  6
 35 48  1  1
 19 48  1  1
  4 49  1  6
 28 45  1  6
 28 49  1  6
 23 18  1  0
 16 50  1  0
 50 51  2  0
 50 52  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  50  51  52
M  SBL   1  1  57
M  SMT   1 CO2H
M  SBV   1 57   -3.4774    7.4644
M  END
>  <MOL_ID>
marinedrugs-11-03350-s001

>  <DOI>
10.3390/md11093350

$$$$

File : marinedrugs-11-03350-s001-mod.mol

 52 59  0  0  0  0  0  0  0  0999 V2000
   -3.9157   -0.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9157   -1.6802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2013   -2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4868   -1.6802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2013   -0.4427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7723    0.3823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4868    0.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2013    0.3823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0579    0.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3434    0.3823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3711    0.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0856    1.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6689    1.7907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2991    0.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0960    0.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6793    0.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4658    1.5772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4981    1.9218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2991   -0.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3434    1.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5569    2.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0265    2.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8515    2.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0650    3.3845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3860    3.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0743   -0.9657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2774   -1.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2774   -2.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4909   -2.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9076   -3.3845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1931   -2.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0204   -2.1751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8454   -2.1751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1241   -0.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9554   -1.4876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288   -2.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2538   -1.9334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5366   -1.1290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8372   -2.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -0.9155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4868    1.6198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7846   -2.6760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6179   -2.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4868   -0.8552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4805   -1.7907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7157   -0.1729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7523   -1.2741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9554   -0.8694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0743   -2.3946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5032    0.7811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9157    1.4956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9157    0.0666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  1  1  0
  6  7  1  0
  7  8  1  0
  8  5  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 13  1  0
 12 13  1  1
 12 18  1  6
 14 19  1  0
 11 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  1
 22 25  1  6
  4 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 19 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 34 38  1  0
 38 37  1  0
 37 39  1  6
 38 40  1  6
  7 41  2  0
  3 42  1  6
  3 43  1  1
  4 44  1  6
  5 44  1  1
 32 45  1  1
 14 46  1  1
 35 47  1  6
 34 47  1  6
 35 48  1  1
 19 48  1  1
  4 49  1  6
 28 45  1  6
 28 49  1  6
 23 18  1  0
 16 50  1  0
 50 51  2  0
 50 52  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  50  51  52
M  SBL   1  1  57
M  SMT   1 CO2H
M  SBV   1 57   -3.4774    7.4644
M  END
>  <MOL_ID>
marinedrugs-11-03350-s001-mod

>  <DOI>
10.3390/md11093350

$$$$

File : marinedrugs-11-03309-s008.mol

 47 49  0  0  0  0  0  0  0  0999 V2000
   -3.9296    0.7594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296   -0.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -0.4781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    0.7594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    1.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.7594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    1.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.7594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.7594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -0.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    0.7594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    1.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -0.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441   -0.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441    0.7594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    1.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    1.9969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296    2.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441    1.9969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441    1.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -1.3031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -1.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.3031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.7156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.3031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -1.7156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -1.3031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8226   -2.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0436   -2.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.9969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    1.9969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.4781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.4781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441   -0.4781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3585    0.7594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296    3.2344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    1.9969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585   -0.4781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4561   -3.2344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    1.9969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.9969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296   -1.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -1.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  4  5  1  0
  5  1  1  0
  6  7  1  0
  7  4  1  0
  8  9  1  0
  9  6  1  0
 10 11  1  0
 11  8  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
 13 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 14  2  0
  5 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23  1  2  0
  3 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 12  1  0
 27 32  1  0
 32 33  1  0
 28 33  1  0
  9 34  2  0
 15 35  2  0
 29 36  2  0
 26 37  2  0
  2 38  2  0
 23 39  1  0
 21 40  1  0
 19 41  1  0
 17 42  1  0
 33 43  1  6
  7 44  1  1
 11 45  1  1
 24 46  1  1
 31 47  1  1
M  END
>  <MOL_ID>
marinedrugs-11-03309-s008

>  <DOI>
10.3390/md11093309

$$$$

File : marinedrugs-11-03309-s008-mod.mol

 47 49  0  0  0  0  0  0  0  0999 V2000
   -0.0179    1.4653    0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1066   -0.7047    0.3168 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5114    1.5353    0.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1670    2.2097    0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7521    1.6521    1.0112 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4546    2.2856    0.9835 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2246   -0.3145    1.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8653    0.3417    1.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9458   -1.0012    2.8403 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0048    0.0431    2.5073 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6683   -4.9364    3.8047 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1345   -4.6034    3.7227 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5325   -3.3082    3.3518 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5388   -2.2621    3.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0808   -5.5388    4.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4391   -5.2449    3.9306 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8471   -3.9775    3.5465 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9004   -3.0097    3.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1066    3.5764   -0.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1182    4.2398   -0.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2992    3.5186   -0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2565    2.1351    0.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0129   -2.1527    0.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6476   -2.6745    1.6798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0604   -4.0599    1.5660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1158   -4.9012    2.6083 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9081   -6.7170    2.6276 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1176   -6.2144    3.3794 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2773   -6.8707    3.2687 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4416   -6.4326    4.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4624   -6.2214    2.4455 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6371   -6.3928    3.4130 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8945   -0.3416    1.4806 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3612   -2.5522    2.9902 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0193   -5.2248    4.0655 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4635   -4.4055    0.5343 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0039   -0.6121   -0.3195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4154    1.4320    0.0653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1550    5.5940   -0.1345 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3069   -1.7727    2.8734 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3595   -6.1978    4.2257 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3517   -7.4612    4.3179 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8561    2.3224    2.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0564    0.3000    3.6775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3661   -2.7325   -0.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2343   -6.7225    5.5021 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  4  5  1  0
  5  1  1  0
  6  7  1  0
  7  4  1  0
  8  9  1  0
  9  6  1  0
 10 11  1  0
 11  8  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
 13 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 14  2  0
  5 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23  1  2  0
  3 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 12  1  0
 27 32  1  0
 32 33  1  0
 28 33  1  0
  9 34  2  0
 15 35  2  0
 29 36  2  0
 26 37  2  0
  2 38  2  0
 23 39  1  0
 21 40  1  0
 19 41  1  0
 17 42  1  0
 33 43  1  0
  7 44  1  0
 11 45  1  0
 24 46  1  0
 31 47  1  0
M  END
>  <MOL_ID>
marinedrugs-11-03309-s008-mod

>  <DOI>
10.3390/md11093309

$$$$

File : marinedrugs-11-03309-s007.mol

 49 50  0  0  0  0  0  0  0  0999 V2000
   -3.9296    1.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296    0.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    0.0553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    1.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    1.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.2928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    1.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.2928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    0.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    1.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    1.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    0.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441    0.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441    1.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    1.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    2.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296    2.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441    2.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441    1.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -1.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -1.1822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    2.5303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    2.5303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441    0.0553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3585    1.2928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296    3.7678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    2.5303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585    0.0553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    2.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    2.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296   -1.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -1.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -2.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -2.4197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -2.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -2.4197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -3.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -2.4197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -2.4197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -3.6572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -3.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -4.4822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3421    4.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  4  5  1  0
  5  1  1  0
  6  7  1  0
  7  4  1  0
  8  9  1  0
  9  6  1  0
 10 11  1  0
 11  8  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
 13 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 14  2  0
  5 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23  1  2  0
  3 24  1  0
 24 25  1  0
 26 27  1  0
 27 12  1  0
  9 28  2  0
 15 29  2  0
  2 30  2  0
 23 31  1  0
 21 32  1  0
 19 33  1  0
 17 34  1  0
  7 35  1  1
 11 36  1  1
 24 37  1  1
 27 38  1  1
 25 39  1  0
 39 40  1  0
 26 41  1  0
 41 42  1  0
 42 43  1  0
 44 41  2  0
 39 45  2  0
 43 46  1  0
 43 47  1  1
 47 48  1  0
 32 49  1  0
M  END
>  <MOL_ID>
marinedrugs-11-03309-s007

>  <DOI>
10.3390/md11093309

$$$$

File : marinedrugs-11-03309-s007-mod.mol

 49 50  0  0  0  0  0  0  0  0999 V2000
    4.1754   -2.3120   -2.7094 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6477   -3.3874   -3.5639 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3165   -3.5640   -3.6801 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2822   -0.8217   -4.7347 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4872   -1.0649   -3.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8685   -1.0695   -4.5278 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9189   -0.1641   -4.9582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4153   -1.3918   -3.6470 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7193   -0.5152   -4.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0261   -0.3464   -5.1445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3966   -1.6089   -4.8006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3382    0.1882   -6.3495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4205    1.2814   -6.8331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0372    1.0735   -6.8553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4758   -0.2110   -6.4079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9405    2.4715   -7.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1010    3.4872   -7.7025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7268    3.2997   -7.7258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1871    2.0954   -7.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9764   -0.0679   -2.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1695   -0.2831   -1.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8665   -1.5138   -0.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3628   -2.5312   -1.3355 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8683   -4.7056   -4.4573 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4967   -5.1590   -3.9532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4181    0.3025   -4.0977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6464    0.4001   -4.8659 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5946    0.6866   -4.1073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4175   -1.1498   -7.1776 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4122   -4.1165   -4.1650 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0646   -3.7368   -0.7903 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6567    0.7153   -0.3267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8440    1.9062   -7.3267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6293    4.6657   -8.1191 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7427    0.1517   -6.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4687   -2.6144   -4.3758 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7645   -4.3098   -5.9316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6311   -0.6706   -4.3916 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6250   -5.6734   -2.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4727   -6.0207   -1.8524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3839    0.9442   -2.9192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1831    0.8038   -2.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3403    1.7291   -0.8112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3158    1.6343   -2.5797 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7158   -5.7733   -2.0327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3167    3.0898   -1.2470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1906    1.4876    0.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3980    2.2681    1.3480 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8309    0.4278    1.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  4  5  1  0
  5  1  1  0
  6  7  1  0
  7  4  1  0
  8  9  1  0
  9  6  1  0
 10 11  1  0
 11  8  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
 13 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 14  2  0
  5 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23  1  2  0
  3 24  1  0
 24 25  1  0
 26 27  1  0
 27 12  1  0
  9 28  2  0
 15 29  2  0
  2 30  2  0
 23 31  1  0
 21 32  1  0
 19 33  1  0
 17 34  1  0
  7 35  1  0
 11 36  1  0
 24 37  1  0
 27 38  1  0
 25 39  1  0
 39 40  1  0
 26 41  1  0
 41 42  1  0
 42 43  1  0
 44 41  2  0
 39 45  2  0
 43 46  1  0
 43 47  1  0
 47 48  1  0
 32 49  1  0
M  END
>  <MOL_ID>
marinedrugs-11-03309-s007-mod

>  <DOI>
10.3390/md11093309

$$$$

File : marinedrugs-11-03309-s006.mol

 48 50  0  0  0  0  0  0  0  0999 V2000
   -3.9296    0.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296   -0.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -0.8353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    0.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    0.8147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.4022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.8147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.8147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.4022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.8147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.8353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -0.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    0.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.8147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -0.8353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441   -0.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441    0.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    0.8147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    1.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296    2.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441    1.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441    0.8147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -1.6603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -2.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.6603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -2.0728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -2.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.6603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -2.0728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -1.6603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8226   -2.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0436   -2.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.6397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    1.6397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.8353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.8353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441   -0.8353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3585    0.4022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296    2.8772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    1.6397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585   -0.8353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4561   -3.5917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    1.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296   -2.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -2.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3421    3.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  4  5  1  0
  5  1  1  0
  6  7  1  0
  7  4  1  0
  8  9  1  0
  9  6  1  0
 10 11  1  0
 11  8  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
 13 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 14  2  0
  5 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23  1  2  0
  3 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 12  1  0
 27 32  1  0
 32 33  1  0
 28 33  1  0
  9 34  2  0
 15 35  2  0
 29 36  2  0
 26 37  2  0
  2 38  2  0
 23 39  1  0
 21 40  1  0
 19 41  1  0
 17 42  1  0
 33 43  1  6
  7 44  1  1
 11 45  1  1
 24 46  1  1
 31 47  1  1
 40 48  1  0
M  END
>  <MOL_ID>
marinedrugs-11-03309-s006

>  <DOI>
10.3390/md11093309

$$$$

File : marinedrugs-11-03309-s006-mod.mol

 48 50  0  0  0  0  0  0  0  0999 V2000
   -0.0179    1.4653    0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1066   -0.7047    0.3168 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5114    1.5353    0.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1670    2.2097    0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7521    1.6521    1.0112 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4546    2.2856    0.9835 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2246   -0.3145    1.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8653    0.3417    1.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9458   -1.0012    2.8403 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0048    0.0431    2.5073 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6683   -4.9364    3.8047 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1345   -4.6034    3.7227 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5325   -3.3082    3.3518 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5388   -2.2621    3.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0808   -5.5388    4.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4391   -5.2449    3.9306 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8471   -3.9775    3.5465 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9004   -3.0097    3.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1066    3.5764   -0.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1182    4.2398   -0.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2992    3.5186   -0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2565    2.1351    0.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0129   -2.1527    0.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6476   -2.6745    1.6798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0604   -4.0599    1.5660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1158   -4.9012    2.6083 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9081   -6.7170    2.6276 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1176   -6.2144    3.3794 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2773   -6.8707    3.2687 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4416   -6.4326    4.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4624   -6.2214    2.4455 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6371   -6.3928    3.4130 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8945   -0.3416    1.4806 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3612   -2.5522    2.9902 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0193   -5.2248    4.0655 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4635   -4.4055    0.5343 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0039   -0.6121   -0.3195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4154    1.4320    0.0653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1550    5.5940   -0.1345 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3069   -1.7727    2.8734 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3595   -6.1978    4.2257 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3517   -7.4612    4.3179 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8561    2.3224    2.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0564    0.3000    3.6775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3661   -2.7325   -0.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2343   -6.7225    5.5021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4452    6.2083   -0.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  4  5  1  0
  5  1  1  0
  6  7  1  0
  7  4  1  0
  8  9  1  0
  9  6  1  0
 10 11  1  0
 11  8  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
 13 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 14  2  0
  5 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23  1  2  0
  3 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 12  1  0
 27 32  1  0
 32 33  1  0
 28 33  1  0
  9 34  2  0
 15 35  2  0
 29 36  2  0
 26 37  2  0
  2 38  2  0
 23 39  1  0
 21 40  1  0
 19 41  1  0
 17 42  1  0
 33 43  1  0
  7 44  1  0
 11 45  1  0
 24 46  1  0
 31 47  1  0
 40 48  1  0
M  END
>  <MOL_ID>
marinedrugs-11-03309-s006-mod

>  <DOI>
10.3390/md11093309

$$$$

File : marinedrugs-11-03309-s005.mol

 48 50  0  0  0  0  0  0  0  0999 V2000
   -3.9296   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -2.6812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -2.6812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3585   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296    2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2261   -0.8604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  4  5  1  0
  5  1  1  0
  6  7  1  0
  7  4  1  0
  8  9  1  0
  9  6  1  0
 10 11  1  0
 11  8  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
 13 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 14  2  0
  5 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23  1  2  0
  3 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 12  1  0
  9 32  2  0
 15 33  2  0
 29 34  2  0
 26 35  2  0
  2 36  2  0
 23 37  1  0
 21 38  1  0
 19 39  1  0
 17 40  1  0
  7 41  1  1
 11 42  1  1
 24 43  1  1
 31 44  1  1
 27 45  1  0
 45 28  1  0
 45 46  1  6
 46 47  1  0
 38 48  1  0
M  END
>  <MOL_ID>
marinedrugs-11-03309-s005

>  <DOI>
10.3390/md11093309

$$$$

File : marinedrugs-11-03309-s005-mod.mol

 48 50  0  0  0  0  0  0  0  0999 V2000
   -0.0178    1.4646    0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1360   -0.6906   -0.2434 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5192    1.5976    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1521    2.2233    0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9047    0.5362    1.7181 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1584    1.7324    1.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0820   -0.5263    2.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2358    0.5558    1.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8468   -2.1292    1.6628 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744   -0.8519    1.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6963   -5.7844    0.9050 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1213   -5.7573    1.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8297   -4.5671    1.5555 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2579   -3.2565    1.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7381   -6.9588    1.6205 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0421   -7.0105    2.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7424   -5.8359    2.3283 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1439   -4.6163    2.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0797    3.5926   -0.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1499    4.2387   -0.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3248    3.5014    0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2667    2.1174    0.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0044   -2.1246   -0.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0658   -2.8290    0.9268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5973   -4.2572    0.7725 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4023   -4.5386   -0.0661 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1236   -6.5745    1.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5806   -6.9640    1.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4370   -6.1176    1.7434 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8179   -6.5207    1.9209 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7424    1.4390    0.9092 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2703   -3.1578    0.5166 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9570   -8.0115    0.6981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1341   -5.1202    1.4272 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0211   -0.6240    0.2350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4174    1.4003    0.0893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2074    5.5947   -0.0506 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8350   -3.4712    2.2982 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6373   -8.2080    2.3261 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0735    1.9488    2.4439 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3506    0.2270    1.4395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1328   -2.6269   -1.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2524   -6.1536    3.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8370   -5.9041   -0.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2273   -6.6959   -1.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3941   -6.2359   -1.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5067    6.1893   -0.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  4  5  1  0
  5  1  1  0
  6  7  1  0
  7  4  1  0
  8  9  1  0
  9  6  1  0
 10 11  1  0
 11  8  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
 13 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 14  2  0
  5 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23  1  2  0
  3 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 12  1  0
  9 32  2  0
 15 33  2  0
 29 34  2  0
 26 35  2  0
  2 36  2  0
 23 37  1  0
 21 38  1  0
 19 39  1  0
 17 40  1  0
  7 41  1  0
 11 42  1  0
 24 43  1  0
 31 44  1  0
 27 45  1  0
 45 28  1  0
 45 46  1  0
 46 47  1  0
 38 48  1  0
M  END
>  <MOL_ID>
marinedrugs-11-03309-s005-mod

>  <DOI>
10.3390/md11093309

$$$$

File : marinedrugs-11-03309-s004.mol

 41 42  0  0  0  0  0  0  0  0999 V2000
   -3.9296    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3585    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296    3.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -3.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -3.0937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  4  5  1  0
  5  1  1  0
  6  7  1  0
  7  4  1  0
  8  9  1  0
  9  6  1  0
 10 11  1  0
 11  8  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
 13 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 14  2  0
  5 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23  1  2  0
  3 24  1  0
 24 25  1  0
 26 27  1  0
 27 12  1  0
  9 28  2  0
 15 29  2  0
  2 30  2  0
 23 31  1  0
 21 32  1  0
 19 33  1  0
 17 34  1  0
  7 35  1  1
 11 36  1  1
 24 37  1  1
 27 38  1  1
 25 39  1  0
 39 40  1  0
 39 41  2  0
M  END
>  <MOL_ID>
marinedrugs-11-03309-s004

>  <DOI>
10.3390/md11093309

$$$$

File : marinedrugs-11-03309-s004-mod.mol

 41 42  0  0  0  0  0  0  0  0999 V2000
    0.7174    2.7070    0.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0274    3.3770    0.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6452    3.6850    1.2784 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9034    0.4911    0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6414    1.3110    0.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3188   -0.3833   -2.1871 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3318    0.3538   -1.4531 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1286   -0.7887   -4.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2253   -0.1434   -3.5045 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1249    0.9962   -5.9684 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3063   -0.4332   -5.7894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3611    2.5514   -8.6150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3703    3.5100   -8.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6751    3.0243   -7.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8098    1.5789   -6.9725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4907    4.8507   -8.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4195    5.7439   -7.6759 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4585    5.2797   -6.8826 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5951    3.9218   -6.6487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5746    0.6906    0.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7457    1.4394    0.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6884    2.8243    0.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4611    3.4655    0.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8826    4.4388    1.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0987    5.2270    2.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6852    3.0870  -10.8726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8060    2.0147   -9.9358 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0204    0.5899   -4.0429 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5387    0.9105   -7.6790 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5523    3.6526   -0.9403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3986    4.8195    0.2721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9488    0.8118    0.1986 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6088    3.4618   -5.8735 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2901    7.0744   -7.9093 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6626   -0.3976   -1.5263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7309   -1.1874   -6.6238 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0521    3.4752    0.9735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7562    0.9538  -10.4948 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9999    6.2464    2.6349 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9843    7.0575    3.7043 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1330    6.3336    1.7979 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  4  5  1  0
  5  1  1  0
  6  7  1  0
  7  4  1  0
  8  9  1  0
  9  6  1  0
 10 11  1  0
 11  8  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
 13 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 14  2  0
  5 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23  1  2  0
  3 24  1  0
 24 25  1  0
 26 27  1  0
 27 12  1  0
  9 28  2  0
 15 29  2  0
  2 30  2  0
 23 31  1  0
 21 32  1  0
 19 33  1  0
 17 34  1  0
  7 35  1  0
 11 36  1  0
 24 37  1  0
 27 38  1  0
 25 39  1  0
 39 40  1  0
 39 41  2  0
M  END
>  <MOL_ID>
marinedrugs-11-03309-s004-mod

>  <DOI>
10.3390/md11093309

$$$$

File : marinedrugs-11-03309-s003.mol

 48 49  0  0  0  0  0  0  0  0999 V2000
   -3.9296    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3585    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  4  5  1  0
  5  1  1  0
  6  7  1  0
  7  4  1  0
  8  9  1  0
  9  6  1  0
 10 11  1  0
 11  8  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
 13 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 14  2  0
  5 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23  1  2  0
  3 24  1  0
 24 25  1  0
 26 27  1  0
 27 12  1  0
  9 28  2  0
 15 29  2  0
  2 30  2  0
 23 31  1  0
 21 32  1  0
 19 33  1  0
 17 34  1  0
  7 35  1  1
 11 36  1  1
 24 37  1  1
 27 38  1  1
 25 39  1  0
 39 40  1  0
 26 41  1  0
 41 42  1  0
 42 43  1  0
 44 41  2  0
 39 45  2  0
 43 46  1  0
 43 47  1  1
 47 48  1  0
M  END
>  <MOL_ID>
marinedrugs-11-03309-s003

>  <DOI>
10.3390/md11093309

$$$$

File : marinedrugs-11-03309-s003-mod.mol

 48 49  0  0  0  0  0  0  0  0999 V2000
    4.1754   -2.3120   -2.7094 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6477   -3.3874   -3.5639 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3165   -3.5640   -3.6801 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2822   -0.8217   -4.7347 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4872   -1.0649   -3.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8685   -1.0695   -4.5278 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9189   -0.1641   -4.9582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4153   -1.3918   -3.6470 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7193   -0.5152   -4.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0261   -0.3464   -5.1445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3966   -1.6089   -4.8006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3382    0.1882   -6.3495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4205    1.2814   -6.8331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0372    1.0735   -6.8553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4758   -0.2110   -6.4079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9405    2.4715   -7.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1010    3.4872   -7.7025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7268    3.2997   -7.7258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1871    2.0954   -7.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9764   -0.0679   -2.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1695   -0.2831   -1.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8665   -1.5138   -0.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3628   -2.5312   -1.3355 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8683   -4.7056   -4.4573 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4967   -5.1590   -3.9532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4181    0.3025   -4.0977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6464    0.4001   -4.8659 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5946    0.6866   -4.1073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4175   -1.1498   -7.1776 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4122   -4.1165   -4.1650 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0646   -3.7368   -0.7903 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6567    0.7153   -0.3267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8440    1.9062   -7.3267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6293    4.6657   -8.1191 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7427    0.1517   -6.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4687   -2.6144   -4.3758 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7645   -4.3098   -5.9316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6311   -0.6706   -4.3916 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6250   -5.6734   -2.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4727   -6.0207   -1.8524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3839    0.9442   -2.9192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1831    0.8038   -2.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3403    1.7291   -0.8112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3158    1.6343   -2.5797 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7158   -5.7733   -2.0327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3167    3.0898   -1.2470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1906    1.4876    0.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3980    2.2681    1.3480 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  4  5  1  0
  5  1  1  0
  6  7  1  0
  7  4  1  0
  8  9  1  0
  9  6  1  0
 10 11  1  0
 11  8  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
 13 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 14  2  0
  5 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23  1  2  0
  3 24  1  0
 24 25  1  0
 26 27  1  0
 27 12  1  0
  9 28  2  0
 15 29  2  0
  2 30  2  0
 23 31  1  0
 21 32  1  0
 19 33  1  0
 17 34  1  0
  7 35  1  0
 11 36  1  0
 24 37  1  0
 27 38  1  0
 25 39  1  0
 39 40  1  0
 26 41  1  0
 41 42  1  0
 42 43  1  0
 44 41  2  0
 39 45  2  0
 43 46  1  0
 43 47  1  0
 47 48  1  0
M  END
>  <MOL_ID>
marinedrugs-11-03309-s003-mod

>  <DOI>
10.3390/md11093309

$$$$

File : marinedrugs-11-03309-s002.mol

 47 49  0  0  0  0  0  0  0  0999 V2000
   -3.9296    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3585    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2261   -0.6541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  4  5  1  0
  5  1  1  0
  6  7  1  0
  7  4  1  0
  8  9  1  0
  9  6  1  0
 10 11  1  0
 11  8  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
 13 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 14  2  0
  5 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23  1  2  0
  3 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 12  1  0
  9 32  2  0
 15 33  2  0
 29 34  2  0
 26 35  2  0
  2 36  2  0
 23 37  1  0
 21 38  1  0
 19 39  1  0
 17 40  1  0
  7 41  1  1
 11 42  1  1
 24 43  1  1
 31 44  1  1
 27 45  1  0
 45 28  1  0
 45 46  1  6
 46 47  1  0
M  END
>  <MOL_ID>
marinedrugs-11-03309-s002

>  <DOI>
10.3390/md11093309

$$$$

File : marinedrugs-11-03309-s002-mod.mol

 47 49  0  0  0  0  0  0  0  0999 V2000
   -0.0178    1.4646    0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1360   -0.6906   -0.2434 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5192    1.5976    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1521    2.2233    0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9047    0.5362    1.7181 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1584    1.7324    1.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0820   -0.5263    2.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2358    0.5558    1.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8468   -2.1292    1.6628 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744   -0.8519    1.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6963   -5.7844    0.9050 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1213   -5.7573    1.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8297   -4.5671    1.5555 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2579   -3.2565    1.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7381   -6.9588    1.6205 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0421   -7.0105    2.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7424   -5.8359    2.3283 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1439   -4.6163    2.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0797    3.5926   -0.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1499    4.2387   -0.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3248    3.5014    0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2667    2.1174    0.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0044   -2.1246   -0.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0658   -2.8290    0.9268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5973   -4.2572    0.7725 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4023   -4.5386   -0.0661 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1236   -6.5745    1.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5806   -6.9640    1.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4370   -6.1176    1.7434 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8179   -6.5207    1.9209 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7424    1.4390    0.9092 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2703   -3.1578    0.5166 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9570   -8.0115    0.6981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1341   -5.1202    1.4272 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0211   -0.6240    0.2350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4174    1.4003    0.0893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2074    5.5947   -0.0506 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8350   -3.4712    2.2982 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6373   -8.2080    2.3261 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0735    1.9488    2.4439 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3506    0.2270    1.4395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1328   -2.6269   -1.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2524   -6.1536    3.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8370   -5.9041   -0.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2273   -6.6959   -1.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3626   -6.1640   -2.3375 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  4  5  1  0
  5  1  1  0
  6  7  1  0
  7  4  1  0
  8  9  1  0
  9  6  1  0
 10 11  1  0
 11  8  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
 13 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 14  2  0
  5 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23  1  2  0
  3 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 12  1  0
  9 32  2  0
 15 33  2  0
 29 34  2  0
 26 35  2  0
  2 36  2  0
 23 37  1  0
 21 38  1  0
 19 39  1  0
 17 40  1  0
  7 41  1  0
 11 42  1  0
 24 43  1  0
 31 44  1  0
 27 45  1  0
 45 28  1  0
 45 46  1  0
 46 47  1  0
M  END
>  <MOL_ID>
marinedrugs-11-03309-s002-mod

>  <DOI>
10.3390/md11093309

$$$$

File : marinedrugs-11-03297-s003.mol

 13 12  0  0  0  0  0  0  0  0999 V2000
   -1.9642   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2497    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5353   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1792    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8937   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6081    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3226   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9642   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6081    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1792    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5353   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3226    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6081    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  1  8  2  0
  6  9  2  0
  4 10  1  1
  3 11  1  1
  1 12  1  0
 12 13  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  12  13
M  SBL   1  1  11
M  SMT   1 OCH3
M  SBV   1 11   -7.5936    6.2906
M  END
>  <MOL_ID>
marinedrugs-11-03297-s003

>  <DOI>
10.3390/md11093297

$$$$

File : marinedrugs-11-03297-s003-mod.mol

 13 12  0  0  0  0  0  0  0  0999 V2000
   -0.0184    1.5028    0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4513   -0.4944   -0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4750   -2.0197    0.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9234   -2.5004    0.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9423   -3.9882    0.4504 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1129   -4.6324    0.5794 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0197    2.1211    0.0037 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9039   -4.6013    0.5256 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8677   -2.5960   -1.0552 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1173   -0.0733   -1.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1898    2.1580    0.0194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1335    3.6089    0.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  1  8  2  0
  6  9  2  0
  4 10  1  0
  3 11  1  0
  1 12  1  0
 12 13  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  12  13
M  SBL   1  1  11
M  SMT   1 OCH3
M  SBV   1 11   -7.5936    6.2906
M  END
>  <MOL_ID>
marinedrugs-11-03297-s003-mod

>  <DOI>
10.3390/md11093297

$$$$

File : marinedrugs-11-03297-s002.mol

 24 24  0  0  0  0  0  0  0  0999 V2000
   -4.0865    0.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3720   -0.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6575    0.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9431   -0.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286    0.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5141   -0.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2004    0.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8725   -0.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8725   -0.9488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5870   -1.3613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3015   -0.9488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3015   -0.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5870    0.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0159    0.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0159   -1.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3720   -0.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0865    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8009    1.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3720   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6575   -1.5675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0865   -1.5675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8009   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2292    0.4950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9437    0.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  8  1  0
  8  7  1  6
 12 14  1  6
 11 15  1  6
  2 16  1  0
  1 17  1  0
 17 18  1  0
 15 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
  8 23  1  1
 23 24  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  19  20  21  22
M  SBL   1  1  19
M  SMT   1 COOCH3
M  SBV   1 19   -6.8019    6.5794
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  23  24
M  SBL   2  1  23
M  SMT   2 OCH3
M  SBV   2 23   -6.8013    6.9919
M  END
>  <MOL_ID>
marinedrugs-11-03297-s002

>  <DOI>
10.3390/md11093297

$$$$

File : marinedrugs-11-03297-s002-mod.mol

 24 24  0  0  0  0  0  0  0  0999 V2000
   10.2132   -0.1347   -3.6760 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5543   -0.0797   -2.5234 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2328   -0.7144   -2.4007 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5262   -0.5673   -1.2851 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1725   -1.2174   -1.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1422   -2.0940    0.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7678   -2.7541    0.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -3.7374    1.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5317   -4.4325    1.4495 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2762   -5.2764    0.2720 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2910   -6.2586    0.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6485   -5.5594   -0.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9116   -4.7520    1.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6361   -4.6196   -1.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9892   -7.0117   -1.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1608    0.6327   -1.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6591   -0.9397   -4.8231 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5488   -0.0509   -6.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7093   -7.7914   -1.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1009   -7.7490   -0.0543 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2451   -8.5328   -2.1154 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0066   -9.2572   -1.8923 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9857   -3.0242    2.6153 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9197   -2.1351    2.9547 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  8  1  0
  8  7  1  0
 12 14  1  0
 11 15  1  0
  2 16  1  0
  1 17  1  0
 17 18  1  0
 15 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
  8 23  1  0
 23 24  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  19  20  21  22
M  SBL   1  1  19
M  SMT   1 COOCH3
M  SBV   1 19   -6.8019    6.5794
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  23  24
M  SBL   2  1  23
M  SMT   2 OCH3
M  SBV   2 23   -6.8013    6.9919
M  END
>  <MOL_ID>
marinedrugs-11-03297-s002-mod

>  <DOI>
10.3390/md11093297

$$$$

File : marinedrugs-11-03297-s001.mol

 24 24  0  0  0  0  0  0  0  0999 V2000
   -5.1582    0.8662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4437    0.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7292    0.8662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0148    0.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3003    0.8662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5858    0.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8714    0.8662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1569    0.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5576    0.8662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2298    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2298   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9442   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6587   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6587    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9442    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3732    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3732   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0148   -0.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7292   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0148   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4437   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1582   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5865    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3009    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
 10  9  1  6
 14 16  1  6
 13 17  1  6
  4 18  1  0
 17 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 10 23  1  1
 23 24  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  19  20  21  22
M  SBL   1  1  19
M  SMT   1 COOCH3
M  SBV   1 19   -6.6716    6.8063
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  23  24
M  SBL   2  1  23
M  SMT   2 OCH3
M  SBV   2 23   -6.6709    7.2188
M  END
>  <MOL_ID>
marinedrugs-11-03297-s001

>  <DOI>
10.3390/md11093297

$$$$

File : marinedrugs-11-03297-s001-mod.mol

 24 24  0  0  0  0  0  0  0  0999 V2000
   -0.1517   -3.7682   -9.9515 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2561   -3.3819  -10.4095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2692   -3.9363   -9.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1506   -3.1258   -8.8654 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0600   -3.6436   -7.8313 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9414   -2.8332   -7.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8730   -3.3636   -6.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3198   -3.0628   -6.5925 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2656   -3.6014   -5.5171 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7137   -3.4367   -5.9826 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5942   -4.0388   -5.0288 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4177   -5.4938   -4.9032 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5916   -6.1991   -6.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6322   -5.6246   -7.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8969   -4.1244   -7.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1882   -5.8442   -6.7271 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2875   -7.6834   -5.9235 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2187   -1.6761   -9.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3033   -8.2743   -4.9802 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1806   -7.5795   -4.5247 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2336   -9.5725   -4.6461 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2452  -10.0734   -3.7328 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0220   -2.0468   -6.1064 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9720   -1.3283   -4.8722 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
 10  9  1  0
 14 16  1  0
 13 17  1  0
  4 18  1  0
 17 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 10 23  1  0
 23 24  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  19  20  21  22
M  SBL   1  1  19
M  SMT   1 COOCH3
M  SBV   1 19   -6.6716    6.8063
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  23  24
M  SBL   2  1  23
M  SMT   2 OCH3
M  SBV   2 23   -6.6709    7.2188
M  END
>  <MOL_ID>
marinedrugs-11-03297-s001-mod

>  <DOI>
10.3390/md11093297

$$$$

File : marinedrugs-11-03288-s007.mol

 33 36  0  0  0  0  0  0  0  0999 V2000
   -3.6929   -0.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6929   -1.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9784   -1.8272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2639   -1.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2639   -0.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9784   -0.1772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5495   -1.8272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8350   -1.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8350   -0.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5495   -0.1772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1205   -0.1772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1205    0.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6641   -0.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1490    0.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6641    0.9027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3051    1.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8201    1.7426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9997    1.6564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2749   -0.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6105    0.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1255    1.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4074   -1.8272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2639    0.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1205   -1.0022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5632    0.4415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4163    2.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4074    0.7075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0518    1.4865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5434    1.0064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7039    1.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5008    1.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2639   -2.2397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0841    1.6010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  5  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 12  1  0
 16 17  1  0
 17 18  1  0
 18 15  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
  2 22  1  1
  5 23  1  1
 11 24  1  6
 10 25  2  0
 18 26  1  6
 20 27  1  0
 12 28  1  1
 15 29  1  6
 12 30  1  0
 30 31  1  0
  4 32  1  1
  7 32  1  1
 31 33  1  0
M  END
>  <MOL_ID>
marinedrugs-11-03288-s007

>  <DOI>
10.3390/md11093288

$$$$

File : marinedrugs-11-03288-s007-mod.mol

 33 36  0  0  0  0  0  0  0  0999 V2000
    4.8177   -1.3881    4.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8095   -0.5546    5.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5015   -0.4372    4.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8093    0.1415    2.8700 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8805   -0.6154    2.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1510   -0.6839    2.9291 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7409    1.6602    2.7057 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7577    2.3138    1.8121 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4345    1.5945    0.9106 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1626    0.1553    0.8050 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4573    2.2493    0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    3.2135   -0.9597 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4274    3.1010    0.8630 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8413    4.5327    0.7864 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3361    4.6174   -0.6754 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6228    8.0391   -0.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7559    7.0110   -0.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2410    5.6783   -0.8028 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5490   11.7639    0.6973 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0046   10.3999    0.2681 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1376    9.3718    0.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5516   -1.1871    6.2957 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3913   -2.0280    1.7480 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0105    1.4903   -0.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1648   -0.4007   -0.2734 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8610    5.8446   -2.2755 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9068    9.9605    1.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2524    3.2054   -0.7202 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1618    4.8369   -1.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0682    2.8055   -2.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5251    1.3985   -2.6602 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7721    0.7844    2.1367 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8097    1.0175   -4.0077 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  5  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 12  1  0
 16 17  1  0
 17 18  1  0
 18 15  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
  2 22  1  0
  5 23  1  0
 11 24  1  0
 10 25  2  0
 18 26  1  0
 20 27  1  0
 12 28  1  0
 15 29  1  0
 12 30  1  0
 30 31  1  0
  4 32  1  0
  7 32  1  0
 31 33  1  0
M  END
>  <MOL_ID>
marinedrugs-11-03288-s007-mod

>  <DOI>
10.3390/md11093288

$$$$

File : marinedrugs-11-03288-s006.mol

 34 36  0  0  0  0  0  0  0  0999 V2000
   -3.6929   -0.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6929   -1.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9784   -1.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2639   -1.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2639   -0.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9784    0.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5495   -1.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8350   -1.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8350   -0.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5495    0.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1205    0.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1205    0.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6641   -0.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1490    0.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6641    1.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3051    1.2814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8201    1.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9997    1.8626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2749   -0.0535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6105    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1255    1.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4074   -1.6210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2639    0.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2639   -2.0335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5495   -2.4460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1205   -0.7960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5632    0.6478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4163    2.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4074    0.9137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0518    1.6928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5710    1.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7039    1.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5008    1.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0841    1.8072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  5  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 12  1  0
 16 17  1  0
 17 18  1  0
 18 15  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
  2 22  1  1
  5 23  1  1
  4 24  1  6
  7 25  1  6
 11 26  1  6
 10 27  2  0
 18 28  1  6
 20 29  1  0
 12 30  1  1
 15 31  1  6
 12 32  1  0
 32 33  1  0
 33 34  1  0
M  END
>  <MOL_ID>
marinedrugs-11-03288-s006

>  <DOI>
10.3390/md11093288

$$$$

File : marinedrugs-11-03288-s006-mod.mol

 34 36  0  0  0  0  0  0  0  0999 V2000
    1.5965   -2.9327   -0.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4037   -2.1820    0.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5747   -0.6810    0.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8626   -0.1988    0.7748 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0587   -0.9503    0.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8863   -2.4506    0.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0401    1.2984    0.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3788    1.7724    1.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4176    0.9638    1.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2997   -0.4720    0.8993 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7307    1.5265    1.6544 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6599    1.7915    0.4569 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5019    2.8872    2.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7726    3.9283    1.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9634    3.3040    0.4608 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9942    5.9144   -2.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0650    5.3718   -0.9379 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0183    3.8428   -0.9701 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1420    9.5061   -3.7406 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9701    7.9860   -3.7632 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0409    7.4433   -2.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8012   -2.6306   -0.2779 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1596   -0.6676   -1.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8116   -0.3917    1.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0129    2.0154    1.2088 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2037    0.8306    2.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1653   -1.2500    1.2422 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2706    3.3089   -1.6684 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6123    7.6353   -4.3752 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9599    1.4007   -0.8463 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9002    3.5037    0.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9575    0.9962    0.6143 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6283   -0.4882    0.7853 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8404   -1.2445    0.8151 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  5  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 12  1  0
 16 17  1  0
 17 18  1  0
 18 15  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
  2 22  1  0
  5 23  1  0
  4 24  1  0
  7 25  1  0
 11 26  1  0
 10 27  2  0
 18 28  1  0
 20 29  1  0
 12 30  1  0
 15 31  1  0
 12 32  1  0
 32 33  1  0
 33 34  1  0
M  END
>  <MOL_ID>
marinedrugs-11-03288-s006-mod

>  <DOI>
10.3390/md11093288

$$$$

File : marinedrugs-11-03288-s005.mol

 26 28  0  0  0  0  0  0  0  0999 V2000
   -2.3909    1.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1451    0.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3201    0.3361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0561    1.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7178    1.6104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4091   -0.4359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7473   -0.9286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0743   -0.4359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4868   -1.7209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6527   -1.7209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3978   -0.9286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7178    2.4354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9701    0.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2402   -2.4354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2592    1.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3242    0.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1492    0.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3167   -0.5161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1417   -0.5161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0883    0.0334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8425    1.9146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7326    0.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5576    0.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9701    0.8790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9701   -0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6618    0.2786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  9 10  1  0
 10 11  1  0
 11  8  1  0
  5 12  2  0
  2 13  1  1
  7  9  1  1
 10 14  2  0
  4 15  1  0
 15 16  1  0
 16 17  1  0
 11 18  2  0
 18 19  1  0
 16 20  2  0
 17 22  1  0
 22 19  1  0
 22 23  1  6
 23 24  1  0
 23 25  2  0
  8 26  1  6
  4 21  1  6
M  END
>  <MOL_ID>
marinedrugs-11-03288-s005

>  <DOI>
10.3390/md11093288

$$$$

File : marinedrugs-11-03288-s005-mod.mol

 26 28  0  0  0  0  0  0  0  0999 V2000
   -2.3909    1.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1451    0.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3201    0.3361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0561    1.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7178    1.6104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4091   -0.4359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7473   -0.9286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0743   -0.4359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4868   -1.7209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6527   -1.7209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3978   -0.9286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7178    2.4354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9701    0.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2402   -2.4354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2592    1.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3242    0.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1492    0.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3167   -0.5161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1417   -0.5161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0883    0.0334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8425    1.9146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7326    0.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5576    0.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9701    0.8790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9701   -0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6618    0.2786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  9 10  1  0
 10 11  1  0
 11  8  1  0
  5 12  2  0
  2 13  1  1
  7  9  1  1
 10 14  2  0
  4 15  1  0
 15 16  1  0
 16 17  1  0
 11 18  2  0
 18 19  1  0
 16 20  2  0
 17 22  1  0
 22 19  1  0
 22 23  1  6
 23 24  1  0
 23 25  2  0
  8 26  1  6
  4 21  1  6
M  END
>  <MOL_ID>
marinedrugs-11-03288-s005-mod

>  <DOI>
10.3390/md11093288

$$$$

File : marinedrugs-11-03288-s004.mol

 26 28  0  0  0  0  0  0  0  0999 V2000
   -2.3909    1.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1451    0.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3201    0.3361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0561    1.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7178    1.6104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4091   -0.4359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7473   -0.9286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0743   -0.4359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4868   -1.7209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6527   -1.7209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3978   -0.9286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7178    2.4354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9701    0.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2402   -2.4354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2592    1.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3242    0.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1492    0.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3167   -0.5161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1417   -0.5161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0883    0.0334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8425    1.9146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7326    0.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5576    0.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9701    0.8790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9701   -0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6618    0.2786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  9 10  1  0
 10 11  1  0
 11  8  1  0
  5 12  2  0
  2 13  1  1
  7  9  1  1
 10 14  2  0
  4 15  1  0
 15 16  1  0
 16 17  1  0
 11 18  2  0
 18 19  1  0
 16 20  2  0
  4 21  1  1
 17 22  1  0
 22 19  1  0
 22 23  1  6
 23 24  1  0
 23 25  2  0
  8 26  1  6
M  END
>  <MOL_ID>
marinedrugs-11-03288-s004

>  <DOI>
10.3390/md11093288

$$$$

File : marinedrugs-11-03288-s004-mod.mol

 26 28  0  0  0  0  0  0  0  0999 V2000
   -2.3909    1.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1451    0.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3201    0.3361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0561    1.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7178    1.6104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4091   -0.4359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7473   -0.9286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0743   -0.4359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4868   -1.7209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6527   -1.7209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3978   -0.9286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7178    2.4354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9701    0.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2402   -2.4354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2592    1.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3242    0.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1492    0.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3167   -0.5161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1417   -0.5161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0883    0.0334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8425    1.9146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7326    0.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5576    0.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9701    0.8790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9701   -0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6618    0.2786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  9 10  1  0
 10 11  1  0
 11  8  1  0
  5 12  2  0
  2 13  1  1
  7  9  1  1
 10 14  2  0
  4 15  1  0
 15 16  1  0
 16 17  1  0
 11 18  2  0
 18 19  1  0
 16 20  2  0
  4 21  1  1
 17 22  1  0
 22 19  1  0
 22 23  1  6
 23 24  1  0
 23 25  2  0
  8 26  1  6
M  END
>  <MOL_ID>
marinedrugs-11-03288-s004-mod

>  <DOI>
10.3390/md11093288

$$$$

File : marinedrugs-11-03288-s003.mol

 39 41  0  0  0  0  0  0  0  0999 V2000
   -3.6929   -0.5555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6929   -1.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9784   -1.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2639   -1.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2639   -0.5555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9784   -0.1430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5495   -1.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8350   -1.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8350   -0.5555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5495   -0.1430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1205   -0.1430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1205    0.6820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6641   -0.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1490    0.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6641    0.9369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3051    1.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8201    1.7768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9997    1.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2749   -0.2255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6105    0.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1255    1.1956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4074   -1.7930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2639    0.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2639   -2.2055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5495   -2.6180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1205   -0.9680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5632    0.4757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4163    2.2739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3391    1.9925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4074    0.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0518    1.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5710    1.0679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9784    0.6820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7039    1.2653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5008    1.0518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1914    1.2378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5717    1.6076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7748    1.8211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5613    2.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  5  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 12  1  0
 16 17  1  0
 17 18  1  0
 18 15  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
  2 22  1  1
  5 23  1  1
  4 24  1  6
  7 25  1  6
 11 26  1  6
 10 27  2  0
 18 28  1  6
 21 29  2  0
 20 30  1  0
 12 31  1  1
 15 32  1  6
  6 33  1  1
 12 34  1  0
 34 35  1  0
 35 36  1  0
 36 38  1  0
 37 38  2  0
 38 39  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  36  37  38  39
M  SBL   1  1  38
M  SMT   1 OAc
M  SBV   1 38   -6.1853    9.2554
M  END
>  <MOL_ID>
marinedrugs-11-03288-s003

>  <DOI>
10.3390/md11093288

$$$$

File : marinedrugs-11-03288-s003-mod.mol

 39 41  0  0  0  0  0  0  0  0999 V2000
    1.6031   -2.9389   -0.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4084   -2.1860    0.3415 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5798   -0.6860    0.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8655   -0.2008    0.7670 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0637   -0.9545    0.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8908   -2.4538    0.4211 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0436    1.2954    0.5080 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3807    1.7716    0.9928 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4191    0.9639    1.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3023   -0.4730    0.9001 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7306    1.5288    1.6516 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6622    1.7923    0.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4989    2.8906    2.3382 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7712    3.9298    1.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9643    3.3051    0.4572 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0007    5.9100   -2.3752 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0689    5.3701   -0.9453 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0219    3.8411   -0.9746 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1557    7.8286   -0.7966 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7796    8.2051   -2.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0471    7.4160   -2.3463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7945   -2.6373   -0.2841 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1692   -0.6777   -1.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8113   -0.3894    1.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0141    2.0150    1.1895 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2027    0.8347    2.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1670   -1.2494    1.2488 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2752    3.3055   -1.6697 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1892    8.0392   -2.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7938    7.8872   -3.2680 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9654    1.3983   -0.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8998    3.5068    0.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0064   -3.1594   -0.1263 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9602    0.9985    0.6175 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6321   -0.4861    0.7888 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8644   -1.2534    0.8217 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6577   -3.0886    1.0651 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7507   -2.5828    0.9679 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9862   -3.4445    1.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  5  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 12  1  0
 16 17  1  0
 17 18  1  0
 18 15  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
  2 22  1  0
  5 23  1  0
  4 24  1  0
  7 25  1  0
 11 26  1  0
 10 27  2  0
 18 28  1  0
 21 29  2  0
 20 30  1  0
 12 31  1  0
 15 32  1  0
  6 33  1  0
 12 34  1  0
 34 35  1  0
 35 36  1  0
 36 38  1  0
 37 38  2  0
 38 39  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  36  37  38  39
M  SBL   1  1  38
M  SMT   1 OAc
M  SBV   1 38   -6.1853    9.2554
M  END
>  <MOL_ID>
marinedrugs-11-03288-s003-mod

>  <DOI>
10.3390/md11093288

$$$$

File : marinedrugs-11-03288-s002.mol

 39 41  0  0  0  0  0  0  0  0999 V2000
   -3.6929   -0.9710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6929   -1.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9784   -2.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2639   -1.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2639   -0.9710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9784   -0.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5495   -2.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8350   -1.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8350   -0.9710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5495   -0.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1205   -0.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1205    0.2665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6641   -0.8135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1490   -0.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6641    0.5214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3051    0.6939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8201    1.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9997    1.2751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2749   -0.6410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6105    0.1127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1255    0.7801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4074   -2.2085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2639   -0.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2639   -2.6210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5495   -3.0335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1205   -1.3835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5632    0.0602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4163    1.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3391    1.5770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4074    0.3262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0518    1.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5434    0.6251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7039    0.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5008    0.6363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0841    1.2197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5283    1.6533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1480    2.0231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9449    2.2366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1584    3.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  5  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 12  1  0
 16 17  1  0
 17 18  1  0
 18 15  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
  2 22  1  1
  5 23  1  1
  4 24  1  6
  7 25  1  6
 11 26  1  6
 10 27  2  0
 18 28  1  6
 21 29  2  0
 20 30  1  0
 12 31  1  1
 15 32  1  6
 12 33  1  0
 33 34  1  0
 34 35  1  0
 17 36  1  6
 36 38  1  0
 37 38  2  0
 38 39  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  36  37  38  39
M  SBL   1  1  38
M  SMT   1 OAc
M  SBV   1 38   -5.7865    8.9459
M  END
>  <MOL_ID>
marinedrugs-11-03288-s002

>  <DOI>
10.3390/md11093288

$$$$

File : marinedrugs-11-03288-s002-mod.mol

 39 41  0  0  0  0  0  0  0  0999 V2000
    5.7738   -2.9768    4.6676 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4584   -2.4333    5.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0098   -1.2285    4.4001 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0784   -0.1359    4.4658 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3964   -0.6821    3.8974 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8439   -1.8853    4.7296 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6358    1.0621    3.6254 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7333    2.0785    3.5146 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0155    1.7857    3.6945 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4300    0.4188    4.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0550    2.8678    3.5546 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240    2.8705    2.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4100    4.2518    3.7749 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0874    4.7524    2.3451 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3049    4.2561    1.5263 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0288    5.3377   -1.9417 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3949    5.4653   -0.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9388    4.1285    0.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2771    6.9321   -4.3672 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7464    7.5728   -3.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6739    6.6957   -2.4902 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4580   -3.4519    5.1696 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2125   -1.0906    2.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2257    0.1698    5.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4954    1.6682    4.2369 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8572    2.7099    4.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5609    0.1778    4.3950 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1844    3.7467   -0.7561 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4330    7.1139   -2.4517 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8910    7.7277   -2.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9562    1.7738    1.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1513    4.9309    1.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1378    2.6520    2.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4411    1.2921    2.7952 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8466    1.0416    2.7348 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2129    5.8276    0.2999 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7715    7.9527    0.0640 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0084    7.1355    0.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8270    7.5846    1.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  5  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 12  1  0
 16 17  1  0
 17 18  1  0
 18 15  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
  2 22  1  0
  5 23  1  0
  4 24  1  0
  7 25  1  0
 11 26  1  0
 10 27  2  0
 18 28  1  0
 21 29  2  0
 20 30  1  0
 12 31  1  0
 15 32  1  0
 12 33  1  0
 33 34  1  0
 34 35  1  0
 17 36  1  0
 36 38  1  0
 37 38  2  0
 38 39  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  36  37  38  39
M  SBL   1  1  38
M  SMT   1 OAc
M  SBV   1 38   -5.7865    8.9459
M  END
>  <MOL_ID>
marinedrugs-11-03288-s002-mod

>  <DOI>
10.3390/md11093288

$$$$

File : marinedrugs-11-03258-s007.mol

 33 36  0  0  0  0  0  0  0  0999 V2000
   -1.9086    2.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9086    1.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1941    0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4797    1.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4797    2.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1941    2.6260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6231    0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6231    0.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9086   -0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1941    0.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4797   -0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2348    0.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2348    0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3375   -1.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6231   -1.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9086   -1.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4797   -1.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2348    2.6260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1941    1.8010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3375    1.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6231   -2.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9493   -0.2615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9493    1.3885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9493   -1.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3618   -1.8010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1599   -1.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9531   -1.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5407   -1.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7425   -1.2955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7425   -0.4705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9531   -2.6260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5724   -2.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3375   -1.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  2  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  3  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13  4  1  0
 14 15  1  0
 15 16  2  0
 17 11  1  0
  5 18  1  6
  2 19  1  6
  7 20  1  6
 15 21  1  0
  9 16  1  1
 12 22  1  0
 23 13  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 24  1  0
 29 30  1  0
 27 31  1  0
 26 32  1  0
 28 33  1  0
M  END
>  <MOL_ID>
marinedrugs-11-03258-s007

>  <DOI>
10.3390/md11093258

$$$$

File : marinedrugs-11-03258-s007-mod.mol

 33 36  0  0  0  0  0  0  0  0999 V2000
   -0.3056    0.7197   -0.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0918   -0.6140    0.2826 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7855   -0.3594    1.5941 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4582    0.7658    1.8032 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6188    1.8497    0.7787 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9671    1.5420   -0.5550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1528   -1.4730    0.4951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7489   -2.7684    1.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3576   -2.4396    2.6456 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7007   -1.3689    2.6640 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5856   -1.3646    3.6582 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6616   -0.3115    3.6976 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0945    1.0005    3.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5718   -4.0831    4.5909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0908   -2.6895    4.3470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5719   -1.9546    3.3948 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5108   -2.4098    4.7412 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1130    2.0843    0.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7706   -1.1428   -0.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7822   -1.8063   -0.8591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2068   -2.1414    5.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1004   -0.1266    5.0449 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1485    1.9569    3.0325 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1874   -0.9734    5.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3728   -0.5614    4.7401 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7552    0.7910    4.9986 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0412    0.9623    6.4928 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7958    0.5659    7.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4103   -0.8730    6.9348 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2077   -1.2290    7.6196 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1362    0.1247    6.8685 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0138    1.1277    4.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0774    0.6526    8.6900 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  2  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  3  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13  4  1  0
 14 15  1  0
 15 16  2  0
 17 11  1  0
  5 18  1  0
  2 19  1  0
  7 20  1  0
 15 21  1  0
  9 16  1  0
 12 22  1  0
 23 13  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 24  1  0
 29 30  1  0
 27 31  1  0
 26 32  1  0
 28 33  1  0
M  END
>  <MOL_ID>
marinedrugs-11-03258-s007-mod

>  <DOI>
10.3390/md11093258

$$$$

File : marinedrugs-11-03258-s006.mol

 33 36  0  0  0  0  0  0  0  0999 V2000
   -1.9086    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9086    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1941    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4797    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4797    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1941    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6231    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6231    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9086   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1941    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4797   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2348    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2348    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3375   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6231   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9086   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4797   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2348    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1941    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3375    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6231   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9493    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6473   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9493    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3618   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1599   -0.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9531   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5407    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7425    0.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7425    1.0285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9531   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3375    0.1990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5724   -0.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  2  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  3  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13  4  1  0
 14 15  1  0
 15 16  2  0
 17 11  1  0
  5 18  1  6
  2 19  1  6
  7 20  1  6
 15 21  1  0
  9 16  1  1
 13 22  1  0
 12 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 24  1  0
 29 30  1  0
 27 31  1  0
 28 32  1  0
 26 33  1  0
M  END
>  <MOL_ID>
marinedrugs-11-03258-s006

>  <DOI>
10.3390/md11093258

$$$$

File : marinedrugs-11-03258-s006-mod.mol

 33 36  0  0  0  0  0  0  0  0999 V2000
   -0.2970    0.7053   -0.3865 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1086   -0.6222    0.2562 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7824   -0.3564    1.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4387    0.7774    1.7909 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5990    1.8611    0.7660 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9680    1.5427   -0.5751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1281   -1.4959    0.4548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7173   -2.7847    1.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3484   -2.4483    2.6173 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6964   -1.3646    2.6467 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5685   -1.3475    3.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6310   -0.2812    3.7027 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0548    1.0226    3.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5698   -4.1047    4.5469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1019   -2.7175    4.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5779   -1.9766    3.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4928   -2.3913    4.7363 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0930    2.1135    0.5537 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8022   -1.1439   -0.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7361   -1.8396   -0.9065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2367   -2.1825    5.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0986    1.9916    3.0387 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0504   -0.0882    5.0550 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2835    2.7907    4.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8361    1.9863    5.2528 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0907    1.3859    4.9248 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1202    2.4822    4.6386 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6059    3.3706    3.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2404    3.9434    3.8939 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7177    4.7157    2.8112 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3141    3.2735    5.8126 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5264    4.4402    3.2770 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5695    0.5303    6.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  2  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  3  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13  4  1  0
 14 15  1  0
 15 16  2  0
 17 11  1  0
  5 18  1  0
  2 19  1  0
  7 20  1  0
 15 21  1  0
  9 16  1  0
 13 22  1  0
 12 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 24  1  0
 29 30  1  0
 27 31  1  0
 28 32  1  0
 26 33  1  0
M  END
>  <MOL_ID>
marinedrugs-11-03258-s006-mod

>  <DOI>
10.3390/md11093258

$$$$

File : marinedrugs-11-03258-s005.mol

 32 35  0  0  0  0  0  0  0  0999 V2000
   -2.5273    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5273    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8129    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0984    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0984    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8129    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2418    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2418    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5273   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8129    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0984   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3839    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3839    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9563   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2418   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5273   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0984   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3306   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3306    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3839    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8129    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9563    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2418   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1556    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5681    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3661    0.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1594    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7469    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9488    1.0285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7786    0.0177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9563    0.7366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7431    0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  2  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  3  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13  4  2  0
 14 15  1  0
 15 16  2  0
 17 11  1  0
 12 18  1  0
 19 13  1  0
  5 20  1  6
  2 21  1  6
  7 22  1  6
 15 23  1  0
  9 16  1  1
 19 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 24  1  0
 26 30  1  0
 27 31  1  0
 25 32  1  0
M  END
>  <MOL_ID>
marinedrugs-11-03258-s005

>  <DOI>
10.3390/md11093258

$$$$

File : marinedrugs-11-03258-s005-mod.mol

 32 35  0  0  0  0  0  0  0  0999 V2000
    1.4911    1.1813    0.5469 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2052   -0.2909    0.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6623   -1.1278    1.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9459   -0.8688    1.9109 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7392    0.1946    1.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8935    1.4522    1.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2977   -0.4710    0.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6348   -1.9643    0.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4717   -2.4649    1.5157 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9050   -2.1140    2.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4081   -2.8178    3.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6740   -2.5465    3.5942 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4538   -1.5635    2.9863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6074   -3.9893    2.5520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4593   -2.5384    2.9318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5088   -1.8145    2.3946 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5684   -3.8855    3.7592 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1555   -3.2352    4.6635 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7038   -1.2943    3.4495 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1399   -0.3131   -0.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7388   -0.6009   -0.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6838    0.1106   -1.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4046   -1.9204    3.9295 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7817   -2.0382    2.8779 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1112   -1.5150    3.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2572   -2.3560    2.8570 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0209   -3.8277    3.2102 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6562   -4.2615    2.6687 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6389   -3.4196    3.2149 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2988   -2.2060    1.4365 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0456   -4.6307    2.6211 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831   -0.1497    3.0426 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  2  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  3  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13  4  2  0
 14 15  1  0
 15 16  2  0
 17 11  1  0
 12 18  1  0
 19 13  1  0
  5 20  1  0
  2 21  1  0
  7 22  1  0
 15 23  1  0
  9 16  1  0
 19 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 24  1  0
 26 30  1  0
 27 31  1  0
 25 32  1  0
M  END
>  <MOL_ID>
marinedrugs-11-03258-s005-mod

>  <DOI>
10.3390/md11093258

$$$$

File : marinedrugs-11-03258-s004.mol

 33 36  0  0  0  0  0  0  0  0999 V2000
   -2.5273    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5273    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8129    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0984    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0984    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8129    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2418    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2418    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5273   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8129    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0984   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3839    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3839    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9563   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2418   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5273   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0984   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3306    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3839    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8129    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9563    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2418   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1556    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5681    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3661    0.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1594    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7469    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9488    1.0285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7786    0.0177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9563    0.7366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7431    0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0278   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6866   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  2  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  3  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13  4  2  0
 14 15  1  0
 15 16  2  0
 17 11  1  0
 18 13  1  0
  5 19  1  6
  2 20  1  6
  7 21  1  6
 15 22  1  0
  9 16  1  1
 18 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 23  1  0
 25 29  1  0
 26 30  1  0
 24 31  1  0
 12 32  1  0
 32 33  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  32  33
M  SBL   1  1  35
M  SMT   1 OCH3
M  SBV   1 35   -4.1655   10.9038
M  END
>  <MOL_ID>
marinedrugs-11-03258-s004

>  <DOI>
10.3390/md11093258

$$$$

File : marinedrugs-11-03258-s004-mod.mol

 33 36  0  0  0  0  0  0  0  0999 V2000
   -1.6608    0.2310   -0.7635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2464   -1.2004   -0.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0185   -1.1942    0.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0248   -0.3729    0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8233    0.3959   -1.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5192    1.1130   -1.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4025   -1.9026    0.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8973   -3.2186    0.8725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9605   -2.8919    2.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1206   -1.9521    1.5672 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2860   -1.8606    2.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3154   -1.0272    1.9178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1849   -0.2780    0.7492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5147   -4.3162    4.4079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9438   -2.8781    4.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7460   -2.2394    3.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4303   -2.6760    3.5767 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1937    0.5368    0.3395 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8485   -0.5717   -2.4517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0282   -1.7306   -1.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5230   -2.1925   -0.7262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6004   -2.1746    5.4314 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2603    1.8353    0.9325 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5784    2.5084    0.5408 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6157    3.9218    1.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3946    4.7023    0.6343 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1222    3.9444    1.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1658    2.6280    0.4681 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5874    3.8457    2.5569 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3802    5.9987    1.2352 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6740    1.7479    1.0540 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4499   -0.9385    2.6624 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5422   -1.7781    2.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  2  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  3  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13  4  2  0
 14 15  1  0
 15 16  2  0
 17 11  1  0
 18 13  1  0
  5 19  1  0
  2 20  1  0
  7 21  1  0
 15 22  1  0
  9 16  1  0
 18 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 23  1  0
 25 29  1  0
 26 30  1  0
 24 31  1  0
 12 32  1  0
 32 33  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  32  33
M  SBL   1  1  35
M  SMT   1 OCH3
M  SBV   1 35   -4.1655   10.9038
M  END
>  <MOL_ID>
marinedrugs-11-03258-s004-mod

>  <DOI>
10.3390/md11093258

$$$$

File : marinedrugs-11-03258-s003.mol

 27 29  0  0  0  0  0  0  0  0999 V2000
   -3.2933    1.6802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2933    0.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5788    0.4427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8644    0.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8644    1.6802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1499    0.4427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4354    0.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4354    1.6802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1499    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2791    0.4427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9935    0.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9935    1.6802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2791    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1499   -0.3823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4354   -0.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2791   -0.3823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0078    0.4427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9935   -0.7948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7904   -0.5813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2029   -1.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0010   -1.0867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7942   -1.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3818   -0.5813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5837   -0.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3779   -1.2958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2145   -1.8836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0078   -2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  4  5  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  8  1  0
  6 14  1  0
 14 15  2  0
 15 16  1  0
 16 10  2  0
  2 17  1  0
  4  3  1  1
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 19  1  0
 20 25  1  0
 21 26  1  0
 22 27  1  0
M  END
>  <MOL_ID>
marinedrugs-11-03258-s003

>  <DOI>
10.3390/md11093258

$$$$

File : marinedrugs-11-03258-s003-mod.mol

 27 29  0  0  0  0  0  0  0  0999 V2000
    3.9111   -1.1832    0.7357 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9685   -0.9535    1.7846 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6838   -0.2645    2.8618 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2988    0.2984    3.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7330   -0.1807    4.3904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4935    0.2780    4.8257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7164    0.2761    5.9771 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7113   -0.1896    5.8584 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3270    0.3907    4.5836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2642    0.6877    7.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4786    0.7206    8.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7777   -0.1402    8.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5276    0.2681    7.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8108    0.6872    4.8663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3662    1.0978    6.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5954    1.0978    7.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3534   -1.5163    1.5943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1407    1.5000    8.3910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5101    1.9076    8.3664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9804    2.2036    9.7929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4299    2.6972    9.7522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5129    3.9289    8.8454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9834    3.5663    7.4555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6424    3.0858    7.5685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9036    1.0120   10.5779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2720    1.6651    9.2349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8730    4.3550    8.7420 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  4  5  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  8  1  0
  6 14  1  0
 14 15  2  0
 15 16  1  0
 16 10  2  0
  2 17  1  0
  4  3  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 19  1  0
 20 25  1  0
 21 26  1  0
 22 27  1  0
M  END
>  <MOL_ID>
marinedrugs-11-03258-s003-mod

>  <DOI>
10.3390/md11093258

$$$$

File : marinedrugs-11-03258-s002.mol

 33 37  0  0  0  0  0  0  0  0999 V2000
   -3.6410   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9266   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2121   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2121   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9266    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4976    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4976    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2121    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9266    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7832    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7832    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4976    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2121    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7832   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0687    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0687    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9266   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7832   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6410    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0687    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4976    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6458   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5147    1.4084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3116    1.6219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5251    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3501    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0576    0.4006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8442    1.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0191    1.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7282    0.6115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0576   -0.4244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6410    0.9840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3501    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  7 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  8  1  0
  6 14  2  0
 14 15  1  0
 15 16  1  0
 16 10  1  0
  2 17  1  0
  4  3  1  1
 14 18  1  0
  9 19  1  6
 11 20  1  6
  8 21  1  6
 15 22  2  0
 16 23  1  6
 24 23  1  1
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 24  1  0
 25 30  1  1
 16 30  1  1
 27 31  1  0
 28 32  1  0
 26 33  1  0
M  END
>  <MOL_ID>
marinedrugs-11-03258-s002

>  <DOI>
10.3390/md11093258

$$$$

File : marinedrugs-11-03258-s002-mod.mol

 33 37  0  0  0  0  0  0  0  0999 V2000
   -0.3532   -0.8453    0.6024 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0089   -2.2975    0.7784 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7977   -2.6617    1.7588 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3430   -1.6285    2.7107 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7322   -1.8290    4.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8431   -1.7926    2.8443 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4871   -1.3953    4.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7257   -0.7562    5.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2300   -0.7186    5.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7978   -1.6058    4.2949 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4687   -1.2187    5.5729 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5817   -1.1816    6.7981 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1204   -1.4991    6.4948 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5275   -2.3147    1.7972 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9158   -2.5457    1.8805 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6052   -2.2269    3.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5363   -3.3308   -0.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7935   -2.6536    0.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8419    0.6334    4.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0863    0.1688    5.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0777    0.2702    5.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5360   -2.9870    0.9339 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6916   -1.3291    2.8857 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6962   -2.2213    2.3543 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5481   -3.4815    3.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4724   -3.5292    4.4032 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8585   -2.9835    4.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7021   -1.5588    3.5335 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9642   -1.6298    2.3182 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1834   -3.4376    3.6823 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6566   -2.9606    5.2635 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9464   -0.6976    4.5476 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9020   -2.7520    5.4581 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  7 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  8  1  0
  6 14  2  0
 14 15  1  0
 15 16  1  0
 16 10  1  0
  2 17  1  0
  4  3  1  0
 14 18  1  0
  9 19  1  0
 11 20  1  0
  8 21  1  0
 15 22  2  0
 16 23  1  0
 24 23  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 24  1  0
 25 30  1  0
 16 30  1  0
 27 31  1  0
 28 32  1  0
 26 33  1  0
M  END
>  <MOL_ID>
marinedrugs-11-03258-s002-mod

>  <DOI>
10.3390/md11093258

$$$$

File : marinedrugs-11-03258-s001.mol

 32 35  0  0  0  0  0  0  0  0999 V2000
   -2.3469    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3469    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6325    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9180    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9180    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6325    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0614    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0614    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3469   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6325    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9180   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2035    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2035    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2035    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9180   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7759    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0614    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7759   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0614   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3469   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0614   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3798   -0.5834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3798    1.4084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2048    1.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4184    0.6115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2434    0.6115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9509    0.1871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7374    0.9840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.9840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7759    0.1871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4569   -0.1854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6215    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  2  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  3  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  4  1  0
  5 14  1  6
 11 15  1  0
  7 16  1  6
  2 17  1  6
 18 19  1  0
 19 20  2  0
 19 21  1  0
  9 20  1  1
 12 22  1  0
 23 13  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 24  1  0
 27 30  1  0
 26 31  1  0
 25 32  1  0
M  END
>  <MOL_ID>
marinedrugs-11-03258-s001

>  <DOI>
10.3390/md11093258

$$$$

File : marinedrugs-11-03258-s001-mod.mol

 32 35  0  0  0  0  0  0  0  0999 V2000
    1.4883    1.1773    0.5462 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2027   -0.2950    0.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6599   -1.1312    1.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9429   -0.8719    1.9116 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7364    0.1912    1.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8906    1.4487    1.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3002   -0.4756    0.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6370   -1.9690    0.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4742   -2.4687    1.5171 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9024   -2.1174    2.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4052   -2.8203    3.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6712   -2.5482    3.5963 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4510   -1.5661    2.9877 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1372   -0.3173   -0.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5653   -3.8873    3.7617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6864    0.1053   -1.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7364   -0.6056   -0.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6098   -3.9927    2.5541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4620   -2.5416    2.9330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5115   -1.8179    2.3954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4075   -1.9231    3.9302 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1527   -3.2362    4.6660 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7010   -1.2967    3.4507 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7787   -2.0412    2.8796 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1084   -1.5179    3.4291 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2542   -2.3595    2.8590 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0176   -3.8309    3.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6529   -4.2649    2.6721 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6357   -3.4223    3.2177 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0422   -4.6345    2.6247 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2958   -2.2106    1.4384 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2805   -0.1528    3.0429 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  2  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  3  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  4  1  0
  5 14  1  0
 11 15  1  0
  7 16  1  0
  2 17  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
  9 20  1  0
 12 22  1  0
 23 13  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 24  1  0
 27 30  1  0
 26 31  1  0
 25 32  1  0
M  END
>  <MOL_ID>
marinedrugs-11-03258-s001-mod

>  <DOI>
10.3390/md11093258

$$$$

File : marinedrugs-11-03209-s005.mol

 28 31  0  0  0  0  0  0  0  0999 V2000
   -0.4983    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4983    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2162    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9306    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9306    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2162    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2128    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2128    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9273    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6417    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6417   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9273   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2128   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3562    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3562   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9273   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2128   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3562   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0707    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6451    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6451   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4297   -0.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9146    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4297    0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7351    0.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0707    0.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5858    1.5074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7653    1.4211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  1  0
  2  7  1  0
  1  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13  7  2  0
 10 14  1  0
 11 15  1  0
 12 16  1  0
 16 17  1  0
 15 18  1  0
 14 19  1  0
  4 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 20  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 24  1  0
M  END
>  <MOL_ID>
marinedrugs-11-03209-s005

>  <DOI>
10.3390/md11093209

$$$$

File : marinedrugs-11-03209-s005-mod.mol

 28 31  0  0  0  0  0  0  0  0999 V2000
   -0.0291    1.4362    0.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0164   -0.0270    0.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1847   -0.6323   -0.0885 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3181    0.0748   -0.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3058    1.4488   -0.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1324    2.1256    0.0848 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2350   -0.8165    0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0958    2.0197    0.1985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2339   -2.1135    0.5518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4051   -2.8498    0.5714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5832   -2.2982    0.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5865   -1.0054   -0.4366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4191   -0.2630   -0.4521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4046   -4.1138    1.0732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7334   -3.0241    0.0977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7393   -0.4691   -0.9193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6702    0.8629   -1.4323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5517   -2.9113    1.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1600   -4.6171    1.5627 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6148   -0.6342   -0.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8492   -0.0794   -0.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7999   -1.0487   -0.3066 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2013   -2.2773   -0.4804 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8111   -2.0780   -0.4313 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6985   -3.5628   -0.6736 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8263   -4.6189   -0.8200 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4541   -4.4145   -0.7768 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9456   -3.1611   -0.5798 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  1  0
  2  7  1  0
  1  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13  7  2  0
 10 14  1  0
 11 15  1  0
 12 16  1  0
 16 17  1  0
 15 18  1  0
 14 19  1  0
  4 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 20  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 24  1  0
M  END
>  <MOL_ID>
marinedrugs-11-03209-s005-mod

>  <DOI>
10.3390/md11093209

$$$$

File : marinedrugs-11-03209-s004.mol

 27 30  0  0  0  0  0  0  0  0999 V2000
   -0.6130    1.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3578    1.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4672    1.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7219    1.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0543    2.3704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7701    0.3861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8795    0.3861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6220   -0.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2879   -0.8847    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9569   -0.4020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7045    0.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7633   -0.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3173    0.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0649    0.8206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2585    0.9948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5899    0.4784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0798   -0.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7504   -0.9415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9307   -1.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4409   -0.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5182   -1.7486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9048   -0.1854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3068   -1.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3275    2.2978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3173   -0.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1629   -1.6559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7504   -2.3704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  2  6  1  0
  7  3  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11  7  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 11  1  0
  6 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20  6  2  0
 19 21  1  0
 17 22  1  0
 21 23  1  0
  1 24  2  0
 22 25  1  0
 18 26  1  0
 26 27  1  0
M  END
>  <MOL_ID>
marinedrugs-11-03209-s004

>  <DOI>
10.3390/md11093209

$$$$

File : marinedrugs-11-03209-s004-mod.mol

 27 30  0  0  0  0  0  0  0  0999 V2000
   -0.0178    1.4581    0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2986   -0.4360   -0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1633    0.8038   -0.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2368    1.9422    0.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1934   -0.8783    0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7583   -1.8229   -0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7373   -2.6841   -1.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2468   -3.8840   -0.7126 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6226   -3.8551    0.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3430   -2.5700    1.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1851   -4.8022    1.4648 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4560   -4.4752    2.7755 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1727   -3.2066    3.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6236   -2.2524    2.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0477   -0.8842    1.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1644   -1.7021    1.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4346   -2.5179    0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5838   -2.5140   -1.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4696   -1.6927   -1.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8498   -3.3134   -2.1449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9977   -1.7082    2.1911 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9339   -3.2588   -3.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0261    2.1398    0.0187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6594   -0.8459    3.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5328   -3.3217    0.0296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7430   -2.7710   -0.4942 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  2  6  1  0
  7  3  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11  7  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 11  1  0
  6 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20  6  2  0
 19 21  1  0
 17 22  1  0
 21 23  1  0
  1 24  2  0
 22 25  1  0
 18 26  1  0
 26 27  1  0
M  END
>  <MOL_ID>
marinedrugs-11-03209-s004-mod

>  <DOI>
10.3390/md11093209

$$$$

File : marinedrugs-11-03209-s003.mol

 27 31  0  0  0  0  0  0  0  0999 V2000
   -3.6744    0.9626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6744    0.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9600   -0.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2455    0.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2455    0.9626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9600    1.3751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7885   -1.0819    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9680   -1.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6324   -0.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9179   -0.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2035   -0.4144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5110   -0.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5110    0.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2035    1.2356    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9179    0.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2255   -0.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3117   -1.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1187   -1.4064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5312   -0.6920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9791   -0.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5013    1.4064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3382   -0.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5931    0.2642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0411    0.8773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2341    0.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3900    0.4777    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.3900    1.3751    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  3  7  1  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 16  1  0
 15 21  2  0
 19 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 23 26  1  0
  9 10  1  0
 12 16  1  0
  1 27  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  1  27
M  SBL   1  1  31
M  SMT   1 rB
M  SBV   1 31   -8.6874   10.5120
M  END
>  <MOL_ID>
marinedrugs-11-03209-s003

>  <DOI>
10.3390/md11093209

$$$$

File : marinedrugs-11-03209-s003-mod.mol

 27 31  0  0  0  0  0  0  0  0999 V2000
   -0.0142    1.3733    0.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0043   -0.0050    0.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2208   -0.6794    0.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4156    0.0591    0.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3756    1.4521    0.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1708    2.0968    0.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5601   -2.0152    0.0564 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9152   -2.1566    0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5043   -0.9319    0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9537   -0.6498   -0.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3911    0.5961   -0.0244 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7024    0.8579   -0.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6328   -0.1538   -0.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2413   -1.4572   -0.0905 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9232   -1.7518   -0.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1619    2.2673   -0.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3824    3.3723   -0.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1636    4.4926   -0.0987 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4909    4.1413    0.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5527    2.7378    0.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5458   -2.9111   -0.0626 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6695    4.8770    0.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8781    4.2237    0.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9319    2.8363    0.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7854    2.0962    0.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4781    5.2258    0.3148 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6688    2.2874    0.1907 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  3  7  1  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 16  1  0
 15 21  2  0
 19 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 23 26  1  0
  9 10  1  0
 12 16  1  0
  1 27  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  1  27
M  SBL   1  1  31
M  SMT   1 rB
M  SBV   1 31   -8.6874   10.5120
M  END
>  <MOL_ID>
marinedrugs-11-03209-s003-mod

>  <DOI>
10.3390/md11093209

$$$$

File : marinedrugs-11-03209-s002.mol

 27 31  0  0  0  0  0  0  0  0999 V2000
   -3.6744    0.9626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6744    0.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9600   -0.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2455    0.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2455    0.9626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9600    1.3751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7885   -1.0819    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9680   -1.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6324   -0.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9179   -0.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2035   -0.4144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5110   -0.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5110    0.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2035    1.2356    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9179    0.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2255   -0.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3117   -1.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1187   -1.4064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5312   -0.6920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9791   -0.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5013    1.4064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3382   -0.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5931    0.2642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0411    0.8773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2341    0.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3900    0.4777    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.3900    1.3751    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  3  7  1  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
 12 16  1  1
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 16  1  0
 15 21  2  0
 19 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 23 26  1  0
  9 10  1  0
  1 27  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  1  27
M  SBL   1  1  31
M  SMT   1 rB
M  SBV   1 31   -8.6874   10.5120
M  END
>  <MOL_ID>
marinedrugs-11-03209-s002

>  <DOI>
10.3390/md11093209

$$$$

File : marinedrugs-11-03209-s002-mod.mol

 27 31  0  0  0  0  0  0  0  0999 V2000
   -0.0166    1.3743    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2169   -0.6815   -0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4146    0.0517   -0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3811    1.4445   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1685    2.0976    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5512   -2.0199   -0.0237 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9007   -2.1695   -0.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4995   -0.9454   -0.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9475   -0.6725   -0.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3851    0.5540   -0.0471 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8204    0.8326   -0.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5688   -0.2037   -0.8772 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1926   -1.5548   -0.4553 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9249   -1.7975   -0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0636    2.2048   -0.6156 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2245    2.9041   -1.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7861    4.1086   -1.7225 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0318    4.2161   -1.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2578    3.0310   -0.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5877   -2.9121    0.2869 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0083    5.2069   -1.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1837    5.0147   -0.4597 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4041    3.8400    0.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4556    2.8571    0.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5095    6.3631   -0.4723 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6719    2.2886    0.0224 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  3  7  1  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
 12 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 16  1  0
 15 21  2  0
 19 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 23 26  1  0
  9 10  1  0
  1 27  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  1  27
M  SBL   1  1  31
M  SMT   1 rB
M  SBV   1 31   -8.6874   10.5120
M  END
>  <MOL_ID>
marinedrugs-11-03209-s002-mod

>  <DOI>
10.3390/md11093209

$$$$

File : marinedrugs-11-03209-s001.mol

 27 31  0  0  0  0  0  0  0  0999 V2000
   -3.7023    0.8887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7023    0.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9878   -0.3488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2734    0.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2734    0.8887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9878    1.3012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8163   -1.1558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9958   -1.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6603   -0.4884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9458   -0.0759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2313   -0.4884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4832   -0.0759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4832    0.7491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2313    1.1616    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9458    0.7491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1976   -0.4884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2839   -1.3088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0908   -1.4804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5033   -0.7659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9513   -0.1528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5292    1.3325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3103   -0.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5652    0.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0132    0.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2062    0.6318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3621    0.4038    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.3621    1.4804    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  3  7  1  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
 10  9  1  1
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
 12 16  1  1
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 16  1  0
 15 21  2  0
 19 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 23 26  1  0
  1 27  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  1  27
M  SBL   1  1  31
M  SMT   1 rB
M  SBV   1 31   -8.6595   10.6172
M  END
>  <MOL_ID>
marinedrugs-11-03209-s001

>  <DOI>
10.3390/md11093209

$$$$

File : marinedrugs-11-03209-s001-mod.mol

 27 31  0  0  0  0  0  0  0  0999 V2000
   -0.0166    1.3741    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2189   -0.6783   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4161    0.0600   -0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3743    1.4557   -0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1688    2.0983    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5635   -2.0114   -0.0236 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9260   -2.1395   -0.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4996   -0.9259   -0.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9779   -0.6332   -0.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6946   -1.7675   -0.6469 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1459   -1.6047   -0.4634 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4746   -1.7682    1.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991   -0.9191    1.8245 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4540   -0.4096    1.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8770   -2.6534   -1.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3670   -3.8073   -1.7199 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3279   -4.5035   -2.4018 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5093   -3.7964   -2.3984 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2773   -2.6040   -1.6890 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7710    0.2611    2.1034 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7712   -4.0376   -2.9320 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7773   -3.1122   -2.7554 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5442   -1.9390   -2.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3106   -1.6798   -1.5224 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4918   -3.4431   -3.4813 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6721    2.2880    0.0224 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  3  7  1  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
 10  9  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
 12 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 16  1  0
 15 21  2  0
 19 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 23 26  1  0
  1 27  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  1  27
M  SBL   1  1  31
M  SMT   1 rB
M  SBV   1 31   -8.6595   10.6172
M  END
>  <MOL_ID>
marinedrugs-11-03209-s001-mod

>  <DOI>
10.3390/md11093209

$$$$

File : marinedrugs-11-03186-s005.mol

 26 28  0  0  0  0  0  0  0  0999 V2000
   -1.4649    1.0715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2899    1.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7030    0.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2912   -0.3567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4662   -0.3574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2280    0.3567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1851    1.0715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2280    1.7864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0530    1.7864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1851   -0.3586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0108   -0.3586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4239    0.3567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0108    1.0715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0530   -1.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2280   -1.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6076   -0.9626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3180   -0.6367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2318    0.1848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1149    1.0723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5034    1.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0524    0.3570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6364   -1.6556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8395   -1.8692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6076   -1.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8364    1.0711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1149   -0.8503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  1  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  7  2  0
  5 14  1  0
 14 15  1  0
 15 10  1  0
 11 16  2  0
 16 17  1  0
 17 18  1  0
 18 12  1  0
  2 19  1  6
  2 20  1  1
  1 21  1  1
  5 21  1  1
 14 22  1  1
 14 23  1  6
 16 24  1  0
 12 25  1  6
 17 26  2  0
M  END
>  <MOL_ID>
marinedrugs-11-03186-s005

>  <DOI>
10.3390/md11093186

$$$$

File : marinedrugs-11-03186-s005-mod.mol

 26 28  0  0  0  0  0  0  0  0999 V2000
    0.2653    2.2839   -0.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5776    0.7907   -0.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7278    0.0036    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6411    0.3296   -1.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8633    1.8417   -1.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5723    5.6183   -2.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7166    5.2640   -1.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3515    4.5273   -0.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5655    3.0636   -0.4510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7583    4.1091   -3.7351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3440    5.5408   -3.5177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3247    6.2901   -2.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5500    5.5655   -1.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7189    2.1768   -2.4766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7683    3.6951   -2.6634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9417    6.3968   -4.4571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6017    7.6792   -3.8335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7654    7.5996   -2.4977 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3870    0.5620    1.0271 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3306    0.3287   -1.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6017    2.5041   -1.3589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1063    1.5295   -3.7203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0436    1.6772   -2.2829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8500    6.0932   -5.9303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3635    6.4227   -1.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2265    8.6680   -4.4324 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  1  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  7  2  0
  5 14  1  0
 14 15  1  0
 15 10  1  0
 11 16  2  0
 16 17  1  0
 17 18  1  0
 18 12  1  0
  2 19  1  0
  2 20  1  0
  1 21  1  0
  5 21  1  0
 14 22  1  0
 14 23  1  0
 16 24  1  0
 12 25  1  0
 17 26  2  0
M  END
>  <MOL_ID>
marinedrugs-11-03186-s005-mod

>  <DOI>
10.3390/md11093186

$$$$

File : marinedrugs-11-03186-s004.mol

 25 27  0  0  0  0  0  0  0  0999 V2000
   -0.7079   -1.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1171   -1.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2954    0.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0305    0.7294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3985    0.7294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4091    0.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3060   -0.6937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8110    0.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6946   -0.6937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8679    1.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4642    1.9312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2954    1.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4091   -1.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1236   -0.6937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4091   -1.9312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0205   -1.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6492    1.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0279    0.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5089    0.2007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5296   -1.8884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1954    0.5159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4513    1.8898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6929    1.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0305    1.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1236   -0.3018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  4  1  0
  3  5  1  0
  6  7  1  0
  5  8  1  0
  8  9  2  0
  7  1  1  0
  9  2  1  0
  5 10  1  0
 10 11  1  0
 11 12  1  0
  9 13  1  0
 13 14  1  0
 13 15  1  0
  7 16  1  0
  4 17  1  0
 17 18  1  0
 18  6  1  0
  3 19  1  1
  2 20  1  1
  5 21  1  6
 12  3  1  0
 10 22  1  6
 10 23  1  1
  4 24  2  0
  6 25  1  6
  7 25  1  1
M  END
>  <MOL_ID>
marinedrugs-11-03186-s004

>  <DOI>
10.3390/md11093186

$$$$

File : marinedrugs-11-03186-s004-mod.mol

 25 27  0  0  0  0  0  0  0  0999 V2000
    0.0332    0.4743    0.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3506   -0.9758    0.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8607   -1.4256    3.8474 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5546   -0.9337    3.6705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2173   -2.3751    2.6955 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4625    0.7153    1.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5456    0.6309   -0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1984   -1.6925    1.7915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8034   -1.0624    0.7085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7392   -3.6752    3.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6021   -3.5655    4.8268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0604   -2.1711    5.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8486   -0.4212   -0.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0683   -1.2874   -1.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1626   -0.2962    0.5992 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1674    0.1150   -1.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7452    0.4334    3.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1581    0.7294    2.6421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5390   -0.5649    3.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1380   -1.7751   -0.8422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3018   -2.6098    2.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9288   -4.7691    2.8451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1950   -3.9462    2.9340 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5622   -1.6817    4.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0807    1.8872    0.4238 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  4  1  0
  3  5  1  0
  6  7  1  0
  5  8  1  0
  8  9  2  0
  7  1  1  0
  9  2  1  0
  5 10  1  0
 10 11  1  0
 11 12  1  0
  9 13  1  0
 13 14  1  0
 13 15  1  0
  7 16  1  0
  4 17  1  0
 17 18  1  0
 18  6  1  0
  3 19  1  0
  2 20  1  0
  5 21  1  0
 12  3  1  0
 10 22  1  0
 10 23  1  0
  4 24  2  0
  6 25  1  0
  7 25  1  0
M  END
>  <MOL_ID>
marinedrugs-11-03186-s004-mod

>  <DOI>
10.3390/md11093186

$$$$

File : marinedrugs-11-03186-s003.mol

 25 26  0  0  0  0  0  0  0  0999 V2000
   -0.7557   -1.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0693   -1.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3432    0.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0783    0.7294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3506    0.7294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4570    0.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3538   -0.6937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7631    0.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6468   -0.6937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8200    1.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4163    1.9312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3432    1.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3613   -1.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0757   -0.6937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3613   -1.9312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0683   -1.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6971    1.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0757    0.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5567    0.2007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4818   -1.8884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1475    0.5159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0783    1.5544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0783   -0.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4034    1.8898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6450    1.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  4  1  0
  3  5  1  0
  6  7  2  0
  5  8  1  0
  8  9  2  0
  7  1  1  0
  9  2  1  0
  5 10  1  0
 10 11  1  0
 11 12  1  0
  9 13  1  0
 13 14  1  0
 13 15  1  0
  7 16  1  0
  4 17  1  0
 17 18  1  0
 18  6  1  0
  3 19  1  1
  2 20  1  1
  5 21  1  6
  4 22  1  6
 12  3  1  0
  4 23  1  0
 10 24  1  6
 10 25  1  1
M  END
>  <MOL_ID>
marinedrugs-11-03186-s003

>  <DOI>
10.3390/md11093186

$$$$

File : marinedrugs-11-03186-s003-mod.mol

 25 26  0  0  0  0  0  0  0  0999 V2000
   -0.0679    1.7033    0.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0474    0.1800    0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1138   -0.6133    2.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3580    0.0511    1.9158 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1421   -1.1643    1.4332 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1415    1.8989    1.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3499    2.2264    0.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7402   -1.0559    1.9936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2352   -0.4676    1.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4825   -2.6548    1.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2941   -3.0650    2.5067 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4600   -1.8103    3.3732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6087   -0.4501    1.9944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0893   -1.8866    2.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5369    0.2711    3.3418 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8172    3.1180   -0.9561 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3407    1.5481    2.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5687    2.3663    1.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5712    0.1161    3.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1189   -0.2171   -0.8514 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1882   -0.6579    0.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5282   -0.5001    2.5579 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5426   -0.1544    0.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2561   -2.8603    0.0920 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2009   -3.4847    1.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  4  1  0
  3  5  1  0
  6  7  2  0
  5  8  1  0
  8  9  2  0
  7  1  1  0
  9  2  1  0
  5 10  1  0
 10 11  1  0
 11 12  1  0
  9 13  1  0
 13 14  1  0
 13 15  1  0
  7 16  1  0
  4 17  1  0
 17 18  1  0
 18  6  1  0
  3 19  1  0
  2 20  1  0
  5 21  1  0
  4 22  1  0
 12  3  1  0
  4 23  1  0
 10 24  1  0
 10 25  1  0
M  END
>  <MOL_ID>
marinedrugs-11-03186-s003-mod

>  <DOI>
10.3390/md11093186

$$$$

File : marinedrugs-11-03186-s002.mol

 24 26  0  0  0  0  0  0  0  0999 V2000
   -0.7557   -1.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0693   -1.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3432    0.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0783    0.7294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3506    0.7294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4570    0.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3538   -0.6937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7631    0.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6468   -0.6937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8200    1.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4163    1.9312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3432    1.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3613   -1.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0757   -0.6937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3613   -1.9312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6450    1.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0683   -1.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6971    1.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0757    0.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5567    0.2007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4818   -1.8884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1475    0.5159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0783    1.5544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0783   -0.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  4  1  0
  3  5  1  0
  6  7  2  0
  5  8  1  0
  8  9  2  0
  7  1  1  0
  9  2  1  0
  5 10  1  0
 10 11  1  0
 11 12  1  0
  9 13  1  0
 13 14  1  0
 13 15  1  0
 10 16  1  0
  7 17  1  0
  4 18  1  0
 18 19  1  0
 19  6  1  0
  3 20  1  1
  2 21  1  1
  5 22  1  6
  4 23  1  6
 10 23  1  6
 12  3  1  0
  4 24  1  0
M  END
>  <MOL_ID>
marinedrugs-11-03186-s002

>  <DOI>
10.3390/md11093186

$$$$

File : marinedrugs-11-03186-s002-mod.mol

 24 26  0  0  0  0  0  0  0  0999 V2000
   -0.1024    1.6470    0.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0459    0.1178    0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9569    0.3661    1.9876 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3787    0.5263    2.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6553   -1.1443    2.3246 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8565    2.6150    1.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3191    2.1744    0.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1445   -1.2295    2.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5378   -0.6687    1.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1074   -1.0052    3.8172 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0623    0.0656    4.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0023    1.0065    3.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0524   -0.8690    1.2798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3740   -2.3636    1.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5603   -0.2908    2.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1415   -2.2900    4.6431 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0691    2.2038   -1.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6724    2.0143    2.7734 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2596    2.8962    1.5750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8982    0.5357    0.9285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8554   -0.2592   -1.1162 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1901   -1.8613    1.7409 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3557   -0.2537    3.7770 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4212   -0.0615    1.6050 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  4  1  0
  3  5  1  0
  6  7  2  0
  5  8  1  0
  8  9  2  0
  7  1  1  0
  9  2  1  0
  5 10  1  0
 10 11  1  0
 11 12  1  0
  9 13  1  0
 13 14  1  0
 13 15  1  0
 10 16  1  0
  7 17  1  0
  4 18  1  0
 18 19  1  0
 19  6  1  0
  3 20  1  0
  2 21  1  0
  5 22  1  0
  4 23  1  0
 10 23  1  0
 12  3  1  0
  4 24  1  0
M  END
>  <MOL_ID>
marinedrugs-11-03186-s002-mod

>  <DOI>
10.3390/md11093186

$$$$

File : marinedrugs-11-03168-s002.mol

 14 14  0  0  0  0  0  0  0  0999 V2000
   -0.7145    0.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.5335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.9415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.1165    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.1165    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5834   -1.1169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5834   -1.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2978   -0.7044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5826   -1.9415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4076   -1.9415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  1  0
  6  7  2  0
  5  8  1  0
  1  9  1  6
  3 10  1  6
  3 11  1  1
  2 12  1  1
 11 13  1  0
 13 14  3  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  13  14
M  SBL   1  1  13
M  SMT   1 CN
M  SBV   1 13   -6.5682    2.9997
M  END
>  <MOL_ID>
marinedrugs-11-03168-s002

>  <DOI>
10.3390/md11093168

$$$$

File : marinedrugs-11-03168-s002-mod.mol

 14 14  0  0  0  0  0  0  0  0999 V2000
   -0.0187    1.5312    0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6749   -0.4861   -1.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0179    0.1563   -1.4642 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3620    1.2989   -0.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4214    2.0011   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7846    2.9267    0.6944 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0798    2.0274   -1.1889 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9519    2.1963   -1.5870 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1560   -0.1587   -2.3979 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8498   -2.0047   -1.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7355   -0.4785    1.1330 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6040   -2.4625   -2.3959 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1860   -2.8158   -3.3052 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  1  0
  6  7  2  0
  5  8  1  0
  1  9  1  0
  3 10  1  0
  3 11  1  0
  2 12  1  0
 11 13  1  0
 13 14  3  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  13  14
M  SBL   1  1  13
M  SMT   1 CN
M  SBV   1 13   -6.5682    2.9997
M  END
>  <MOL_ID>
marinedrugs-11-03168-s002-mod

>  <DOI>
10.3390/md11093168

$$$$

File : marinedrugs-11-03124-s002.mol

 42 44  0  0  0  0  0  0  0  0999 V2000
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7151    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0006    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4296    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  1  0
  7  8  1  0
  9  1  1  0
 10  2  1  0
  3 11  1  0
 12  4  1  0
 13 14  1  0
 14 12  1  0
 14 15  1  0
 16 17  1  0
 17 18  1  0
 18 13  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 17  2  0
 23 21  2  0
 22 24  1  0
 24 25  1  0
 19 26  1  0
 27 28  1  0
 28 19  1  0
 29 30  1  0
 30 27  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 30  1  0
 34 35  1  0
 36 37  1  0
 37 31  1  0
 32 38  1  0
 39 33  1  0
 13 40  1  0
 40 41  2  0
 40 42  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  40  41  42
M  SBL   1  1  42
M  SMT   1 CO2H
M  SBV   1 42   -7.1411    5.4450
M  END
>  <MOL_ID>
marinedrugs-11-03124-s002

>  <DOI>
10.3390/md11093124

$$$$

File : marinedrugs-11-03124-s002-mod.mol

 42 44  0  0  0  0  0  0  0  0999 V2000
    6.7273    0.7838   -4.8338 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2766    2.1484   -4.4068 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1202    3.0166   -3.9015 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4109    2.2912   -2.7551 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9518    1.0170   -3.2109 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9945    0.1446   -3.6513 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3912   -1.1922   -4.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8068   -1.8422   -2.9567 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8183    0.9545   -5.9231 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2344    1.9721   -3.3610 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6308    4.2662   -3.4327 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3226    2.1090   -1.6699 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7394    0.9814    0.4266 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7029    1.6796   -0.4560 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1369    2.8929    0.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2886    0.5651    2.7833 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8286    0.2002    2.7594 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0854    0.4611    1.6298 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0441   -0.4038    3.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4268   -0.3480    5.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9574   -0.6698    5.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2369   -0.3759    3.8193 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3484   -1.2224    6.0085 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9108   -0.6838    3.7550 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5666   -2.0707    3.7442 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9373   -1.7315    3.1791 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2203   -0.9021    4.6223 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5172    0.0035    3.7693 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7744    0.5903    5.5189 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6122   -0.6094    4.7594 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2035    0.5339    6.8277 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8835   -0.5771    7.6320 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7223   -1.9068    6.8888 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3087   -1.7663    5.4807 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0989   -2.9781    4.7530 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6817    2.8935    6.8462 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4118    1.8754    7.5334 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2730   -0.2779    7.7796 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4168   -2.9366    7.5953 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3645   -0.1573   -0.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9114   -1.2729   -0.2372 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4245    0.0679   -1.1296 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  1  0
  7  8  1  0
  9  1  1  0
 10  2  1  0
  3 11  1  0
 12  4  1  0
 13 14  1  0
 14 12  1  0
 14 15  1  0
 16 17  1  0
 17 18  1  0
 18 13  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 17  2  0
 23 21  2  0
 22 24  1  0
 24 25  1  0
 19 26  1  0
 27 28  1  0
 28 19  1  0
 29 30  1  0
 30 27  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 30  1  0
 34 35  1  0
 36 37  1  0
 37 31  1  0
 32 38  1  0
 39 33  1  0
 13 40  1  0
 40 41  2  0
 40 42  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  40  41  42
M  SBL   1  1  42
M  SMT   1 CO2H
M  SBV   1 42   -7.1411    5.4450
M  END
>  <MOL_ID>
marinedrugs-11-03124-s002-mod

>  <DOI>
10.3390/md11093124

$$$$

File : marinedrugs-11-03109-s010.mol

  9  8  0  0  0  0  0  0  0  0999 V2000
   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
M  STY  1   1 SRU
M  SLB  1   1   1
M  SCN  1   1 HT
M  SAL   1  2   3   4
M  SBL   1  2   4   2
M  SMT   1 n = 5
M  SDI   1  4    0.3572    0.6188    0.3572   -0.2062
M  SDI   1  4   -1.0717   -0.2062   -1.0717    0.6188
M  END
>  <MOL_ID>
marinedrugs-11-03109-s010

>  <DOI>
10.3390/md11093109

$$$$

File : marinedrugs-11-03109-s010-mod.mol

  9  8  0  0  0  0  0  0  0  0999 V2000
   -0.0187    1.5258    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7182   -0.4975   -1.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7390   -2.0273   -1.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4551   -2.5207   -2.5240 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4758   -4.0506   -2.5324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2209   -4.6776   -2.6686 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2988   -4.5429   -3.7246 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1048   -4.5592   -1.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
M  STY  1   1 SRU
M  SLB  1   1   1
M  SCN  1   1 HT
M  SAL   1  2   3   4
M  SBL   1  2   4   2
M  SMT   1 n = 5
M  SDI   1  4    0.3572    0.6188    0.3572   -0.2062
M  SDI   1  4   -1.0717   -0.2062   -1.0717    0.6188
M  END
>  <MOL_ID>
marinedrugs-11-03109-s010-mod

>  <DOI>
10.3390/md11093109

$$$$

File : marinedrugs-11-03109-s009.mol

 12 12  0  0  0  0  0  0  0  0999 V2000
   -2.5006    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  2  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
M  END
>  <MOL_ID>
marinedrugs-11-03109-s009

>  <DOI>
10.3390/md11093109

$$$$

File : marinedrugs-11-03109-s009-mod.mol

 12 12  0  0  0  0  0  0  0  0999 V2000
   -0.0187    1.5265    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9754   -0.4816    1.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3956   -0.0895    0.6770 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4524    1.3229    0.3216 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3864    2.0566   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5609    3.2137   -0.3187 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7630    1.9777    0.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3929    1.8497   -1.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7616    2.5335   -1.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3916    2.4055   -2.4631 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1503    3.2841   -2.4683 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  2  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
M  END
>  <MOL_ID>
marinedrugs-11-03109-s009-mod

>  <DOI>
10.3390/md11093109

$$$$

File : marinedrugs-11-03109-s008.mol

 15 17  0  0  0  0  0  0  0  0999 V2000
   -1.4640    0.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4640   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7495   -0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0351   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0351    0.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7495    0.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7495   -0.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2345    0.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7495    0.7227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6794    0.0553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4640   -1.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0351   -1.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1620    1.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3370    1.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7495   -1.5947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  5 10  1  0
  7 10  1  0
  7 11  1  0
  4 12  1  0
  6 13  1  0
  6 14  1  0
  3 15  2  0
M  END
>  <MOL_ID>
marinedrugs-11-03109-s008

>  <DOI>
10.3390/md11093109

$$$$

File : marinedrugs-11-03109-s008-mod.mol

 15 17  0  0  0  0  0  0  0  0999 V2000
    0.4638    1.7177   -0.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5066    0.1937   -0.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3603   -0.3337   -1.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7591    0.2204   -1.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5747    1.7586   -1.3403 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8526    2.3753   -0.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5851    0.4244   -2.4667 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5876    0.9198   -3.5561 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8043    1.9485   -2.6933 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9459    1.5946   -1.6263 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6611   -0.5859   -2.8686 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6107   -0.3413   -0.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6341    3.8737   -0.5046 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6107    2.2918    1.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9536   -1.1131   -2.0377 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  5 10  1  0
  7 10  1  0
  7 11  1  0
  4 12  1  0
  6 13  1  0
  6 14  1  0
  3 15  2  0
M  END
>  <MOL_ID>
marinedrugs-11-03109-s008-mod

>  <DOI>
10.3390/md11093109

$$$$

File : marinedrugs-11-03109-s007.mol

 33 36  0  0  0  0  0  0  0  0999 V2000
   -1.6268    0.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6268   -0.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9123   -0.7106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1979   -0.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1979    0.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9123    0.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3413   -0.7106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3413   -1.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6268   -1.9481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9123   -1.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5867   -0.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5867    0.7819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3258    1.0426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7428    1.6218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9223    1.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1976   -0.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5331    0.3732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0482    1.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3536    0.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2042    1.8805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3837    1.7943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1979    1.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9123    0.1144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3413    0.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0558   -0.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7702   -0.7106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7702   -1.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0558   -1.9481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1979   -1.1231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6268   -1.1231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3536   -2.1189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3389    2.1189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  2  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  3  1  0
  4 11  1  0
 11 12  1  0
 12 13  1  0
 13  5  1  0
 14 15  1  0
 15 16  1  0
 17 18  1  0
 18 19  1  0
 19 14  1  0
 18 20  1  0
 21 22  1  0
 19 22  2  0
  5 23  1  1
  3 24  1  1
  7 25  1  1
  7 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29  8  1  0
  4 30  1  6
  2 31  1  6
 28 32  1  1
 16 33  1  6
 13 16  1  1
M  END
>  <MOL_ID>
marinedrugs-11-03109-s007

>  <DOI>
10.3390/md11093109

$$$$

File : marinedrugs-11-03109-s007-mod.mol

 33 36  0  0  0  0  0  0  0  0999 V2000
   -0.0186    1.5217    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8619   -0.5698    1.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2527    0.0230    1.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1233    1.5556    1.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4004    2.1112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4179   -0.5378    0.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4879   -1.9658    0.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4557   -2.6531    0.9371 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9357   -2.0916    0.9727 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2509   -0.3574    2.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2941    0.7914    2.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5677    2.0058    1.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1499    4.7217    3.6274 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0851    3.6022    2.5865 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6256    3.2073    2.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5057    2.8754    4.4137 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4274    4.3414    4.8445 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5875    5.1108    3.8578 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7929    4.4315    6.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5446    6.5067    3.4308 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1070    6.1177    3.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3104    1.8406    2.4769 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4320   -0.3036    2.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1887    0.3205    1.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1152   -0.3992   -1.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5367   -0.9561   -1.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4830   -2.4494   -0.8376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8464   -2.6463    0.5414 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6603   -0.1930    0.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4254   -0.3364   -0.9458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8084   -2.9837   -0.8312 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8725    4.3840    1.7288 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  2  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  3  1  0
  4 11  1  0
 11 12  1  0
 12 13  1  0
 13  5  1  0
 14 15  1  0
 15 16  1  0
 17 18  1  0
 18 19  1  0
 19 14  1  0
 18 20  1  0
 21 22  1  0
 19 22  2  0
  5 23  1  0
  3 24  1  0
  7 25  1  0
  7 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29  8  1  0
  4 30  1  0
  2 31  1  0
 28 32  1  0
 16 33  1  0
 13 16  1  0
M  END
>  <MOL_ID>
marinedrugs-11-03109-s007-mod

>  <DOI>
10.3390/md11093109

$$$$

File : marinedrugs-11-03109-s006.mol

 17 19  0  0  0  0  0  0  0  0999 V2000
   -0.4265    0.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4265   -0.4902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2111    0.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6960   -0.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2111   -0.7452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2185   -1.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9816   -0.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3808   -0.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0228    0.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2185    0.8491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4265   -1.3152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6236   -1.4596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9330    1.2616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4265    1.1598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0050    1.6460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9816   -1.6460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6960   -1.2335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  2  1  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  1  1  0
  2 11  1  4
  5 12  1  6
 10 13  1  6
  9 13  1  6
  1 14  1  6
 10 15  1  1
  7 16  1  0
  7 17  1  0
M  END
>  <MOL_ID>
marinedrugs-11-03109-s006

>  <DOI>
10.3390/md11093109

$$$$

File : marinedrugs-11-03109-s006-mod.mol

 17 19  0  0  0  0  0  0  0  0999 V2000
   -0.0735    1.7920    0.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4466    0.2670   -0.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4540    1.6706    0.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5906    0.4856    1.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3440   -0.4063    0.9735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9625    0.2967    0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6446   -0.0354   -1.4135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5949    0.4572   -2.4584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1215    1.8617   -2.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4853    2.6065   -1.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067   -0.0887   -1.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4479   -0.5202    2.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9542    2.8715   -1.4775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6584    2.3193    1.2298 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4970    3.7296   -1.5503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7842   -1.5597   -1.5153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9925    0.6355   -1.5554 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  2  1  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  1  1  0
  2 11  1  4
  5 12  1  0
 10 13  1  0
  9 13  1  0
  1 14  1  0
 10 15  1  0
  7 16  1  0
  7 17  1  0
M  END
>  <MOL_ID>
marinedrugs-11-03109-s006-mod

>  <DOI>
10.3390/md11093109

$$$$

File : marinedrugs-11-03109-s005.mol

 25 26  0  0  0  0  0  0  0  0999 V2000
   -2.1443    1.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1443    0.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9289    1.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4138    0.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9289    0.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1511   -0.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6327   -0.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2086   -1.2273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0055   -1.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5888   -1.5971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1763   -2.3116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4138   -1.5971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3414   -0.7117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5568    1.7972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1443   -0.5673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4993   -0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7362   -0.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3370    0.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6950    1.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4993    1.5971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0607    0.1405    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9118   -0.9711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9118    2.3116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5636   -1.3642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0625   -1.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  2  0
  5  2  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
 10 11  1  0
 10 12  1  0
  5 13  1  0
  1 14  1  6
  2 15  1  1
  2 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20  1  1  0
  6 17  1  0
 17 21  1  6
 16 22  1  1
  9 10  2  0
 20 23  2  0
  6 24  1  0
  6 25  1  0
M  END
>  <MOL_ID>
marinedrugs-11-03109-s005

>  <DOI>
10.3390/md11093109

$$$$

File : marinedrugs-11-03109-s005-mod.mol

 25 26  0  0  0  0  0  0  0  0999 V2000
   -1.0185    2.3246   -0.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7491    0.8728   -0.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3670    2.9586   -0.5090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3391    1.8245   -0.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7202    0.6668   -0.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9802   -0.9795    0.3613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5279   -1.6441    1.6631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4622   -2.8102    1.9918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0167   -3.4648    3.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8634   -3.6123    4.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3133   -3.2475    4.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3875   -4.1468    5.5889 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3792   -0.6690   -0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3432    2.4792    0.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8852    0.7349   -1.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6210   -0.1583    0.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1154    0.2533    0.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4967    0.8349   -1.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4007    2.3667   -1.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0268    2.8450   -1.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3057    0.9945    0.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4577   -1.4149   -0.5180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6711    3.7042   -2.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8418   -1.9048   -0.7190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4454   -0.5572    0.4865 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  2  0
  5  2  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
 10 11  1  0
 10 12  1  0
  5 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20  1  1  0
  6 17  1  0
 17 21  1  0
 16 22  1  0
  9 10  2  0
 20 23  2  0
  6 24  1  0
  6 25  1  0
M  END
>  <MOL_ID>
marinedrugs-11-03109-s005-mod

>  <DOI>
10.3390/md11093109

$$$$

File : marinedrugs-11-03109-s004.mol

 24 25  0  0  0  0  0  0  0  0999 V2000
   -2.1443    1.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1443    0.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9289    1.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4138    0.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9289    0.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1511   -0.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6327   -0.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2086   -1.2273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0055   -1.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5888   -1.5971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1763   -2.3116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4138   -1.5971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3414   -0.7117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5568    1.7972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3646   -1.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1443   -0.5673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4993   -0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7362   -0.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3370    0.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6950    1.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4993    1.5971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0607    0.1405    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9118   -0.9711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9118    2.3116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  2  0
  5  2  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
 10 11  1  0
 10 12  1  0
  5 13  1  0
  1 14  1  6
  6 15  1  1
  2 16  1  1
  2 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21  1  1  0
  6 18  1  0
 18 22  1  6
 17 23  1  1
  9 10  2  0
 21 24  2  0
M  END
>  <MOL_ID>
marinedrugs-11-03109-s004

>  <DOI>
10.3390/md11093109

$$$$

File : marinedrugs-11-03109-s004-mod.mol

 24 25  0  0  0  0  0  0  0  0999 V2000
   -0.1782    1.5897    0.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2819    0.1475   -0.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3394    1.8489    0.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9600    0.4786    0.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0604   -0.4663    0.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9375   -0.8389    0.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7836   -1.6760    1.6512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8881   -2.7335    1.7023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7366   -3.5581    2.9546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7403   -3.6730    3.7886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0464   -2.9807    3.4957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5887   -4.4975    5.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3286   -1.9439    0.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5171    1.7404    1.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2483   -0.0524    0.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3794    0.1398   -1.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4364   -0.6644    0.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7632    0.1352    0.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8904    0.9056   -1.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4002    2.3440   -0.7939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9464    2.4420   -0.7745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8020    0.8338    1.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5665   -1.8600   -0.4336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3179    3.2475   -1.5945 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  2  0
  5  2  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
 10 11  1  0
 10 12  1  0
  5 13  1  0
  1 14  1  0
  6 15  1  0
  2 16  1  0
  2 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21  1  1  0
  6 18  1  0
 18 22  1  0
 17 23  1  0
  9 10  2  0
 21 24  2  0
M  END
>  <MOL_ID>
marinedrugs-11-03109-s004-mod

>  <DOI>
10.3390/md11093109

$$$$

File : marinedrugs-11-03109-s003.mol

 25 26  0  0  0  0  0  0  0  0999 V2000
   -2.1443    1.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1443    0.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9289    1.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4138    0.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9289    0.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1511   -0.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6327   -0.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2086   -1.2273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0055   -1.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5888   -1.5971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1763   -2.3116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4138   -1.5971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3414   -0.7117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5568    1.7972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3085   -1.3849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1443   -0.5673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4993   -0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7362   -0.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3370    0.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6950    1.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4993    1.5971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0607    0.1405    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7344   -1.2331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9118   -0.9711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9118    2.3116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  2  0
  5  2  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
 10 11  1  0
 10 12  1  0
  5 13  1  0
  1 14  1  6
  6 15  1  1
  2 16  1  1
  2 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21  1  1  0
  6 18  1  0
 18 22  1  6
  6 23  1  6
 17 24  1  1
  9 10  2  0
 21 25  1  6
M  END
>  <MOL_ID>
marinedrugs-11-03109-s003

>  <DOI>
10.3390/md11093109

$$$$

File : marinedrugs-11-03109-s003-mod.mol

 25 26  0  0  0  0  0  0  0  0999 V2000
   -1.1328    2.0199   -1.4433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9180    0.5420   -1.5730 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1194    2.5977   -2.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1444    1.4879   -2.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5743    0.3517   -1.7286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6257   -1.0744    0.5993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7787   -1.5827    1.7676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4923   -2.7557    2.4426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6580   -3.2564    3.5934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1773   -3.3349    4.7935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6090   -2.9245    5.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3430   -3.8355    5.9442 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3006   -0.9561   -1.5457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1712    2.3215   -0.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9793   -0.5906    1.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3789    0.2285   -2.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4671   -0.3652   -0.4827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9017    0.0843   -0.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6690    0.4930   -1.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5797    2.0081   -1.4688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3898    2.4681   -2.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8406    0.9290    0.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8288   -2.1337   -0.3381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5063   -1.7113   -0.9610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4094    3.9942   -2.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  2  0
  5  2  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
 10 11  1  0
 10 12  1  0
  5 13  1  0
  1 14  1  0
  6 15  1  0
  2 16  1  0
  2 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21  1  1  0
  6 18  1  0
 18 22  1  0
  6 23  1  0
 17 24  1  0
  9 10  2  0
 21 25  1  0
M  END
>  <MOL_ID>
marinedrugs-11-03109-s003-mod

>  <DOI>
10.3390/md11093109

$$$$

File : marinedrugs-11-03109-s002.mol

 26 27  0  0  0  0  0  0  0  0999 V2000
   -2.1649    1.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1649    0.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9495    1.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4345    0.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9495   -0.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1717   -0.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6121   -0.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2292   -1.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0261   -1.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6095   -1.6589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1970   -2.3734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0220   -2.3734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4345   -1.6589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3620   -0.7323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5774    1.7766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2879   -1.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1649   -0.5879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5199   -0.2772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7568   -0.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3576    0.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7156    1.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5199    1.5765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7334    2.3734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0400    0.1199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7551   -1.2537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9324   -0.9917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  2  0
  5  2  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  4
 10 11  1  0
 10 12  1  0
 10 13  1  0
  5 14  1  0
  1 15  1  6
  6 16  1  1
  2 17  1  1
  2 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22  1  1  0
  6 19  1  0
 22 23  2  0
 19 24  1  6
  6 25  1  6
 18 26  1  1
M  END
>  <MOL_ID>
marinedrugs-11-03109-s002

>  <DOI>
10.3390/md11093109

$$$$

File : marinedrugs-11-03109-s002-mod.mol

 26 27  0  0  0  0  0  0  0  0999 V2000
   -0.3454    0.9706   -1.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6077   -0.5096   -1.3012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0835    1.0195   -1.9322 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6842   -0.3146   -1.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7468   -1.1630   -1.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9991   -0.9152    0.4319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5253   -1.4286    1.7931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6236   -2.2361    2.4355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3907   -3.4646    2.8260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4891   -4.2721    3.4684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0630   -4.6805    4.8800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6798   -3.4851    3.5393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7555   -5.5260    2.6333 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9878   -2.5785   -0.7244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3865    1.4157   -0.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2068    0.0038    0.6256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9978   -0.7861   -2.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5996   -1.0272   -0.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8677   -0.1355   -0.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3146    0.2862   -1.6161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7313    1.6737   -1.9265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3249    1.6165   -2.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9165    2.1113   -3.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6529    0.7547    0.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3703   -2.0223   -0.3919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9766   -2.3601   -0.6393 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  2  0
  5  2  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  4
 10 11  1  0
 10 12  1  0
 10 13  1  0
  5 14  1  0
  1 15  1  0
  6 16  1  0
  2 17  1  0
  2 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22  1  1  0
  6 19  1  0
 22 23  2  0
 19 24  1  0
  6 25  1  0
 18 26  1  0
M  END
>  <MOL_ID>
marinedrugs-11-03109-s002-mod

>  <DOI>
10.3390/md11093109

$$$$

File : marinedrugs-11-03068-s005.mol

 15 15  0  0  0  0  0  0  0  0999 V2000
   -2.1434   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  8  9  1  0
  9  6  1  0
 10 11  1  0
 11  7  2  0
 12 13  1  0
 13 11  1  0
  9 14  2  0
 13 15  2  0
M  END
>  <MOL_ID>
marinedrugs-11-03068-s005

>  <DOI>
10.3390/md11083068

$$$$

File : marinedrugs-11-03068-s005-mod.mol

 15 15  0  0  0  0  0  0  0  0999 V2000
    0.0132    1.1673   -0.2322 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1339   -0.2058   -0.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3794   -0.7938    0.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5180   -0.0166    0.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4189    1.3745   -0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1489    1.9723   -0.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5376    2.1467    0.0285 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1890    4.0050   -0.4243 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0254    3.4396   -0.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0844    1.0361    2.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3954    1.9829    0.9960 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9755    3.6677   -0.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6646    2.7209    0.9845 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0186    4.1374   -0.2326 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4627    2.5685    1.8847 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  8  9  1  0
  9  6  1  0
 10 11  1  0
 11  7  2  0
 12 13  1  0
 13 11  1  0
  9 14  2  0
 13 15  2  0
M  END
>  <MOL_ID>
marinedrugs-11-03068-s005-mod

>  <DOI>
10.3390/md11083068

$$$$

File : marinedrugs-11-03068-s004.mol

 17 18  0  0  0  0  0  0  0  0999 V2000
   -2.4390    0.2898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4390   -0.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7246   -0.9477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0101   -0.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0101    0.2898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7246    0.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2956    0.7023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0101    1.9398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7246    1.5273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4189   -0.5352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4189    0.2898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4390    1.9398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1333   -0.9477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2196   -1.7682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0265   -1.9398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4390   -1.2253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8870   -0.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  8  9  1  0
  9  6  1  0
 10 11  2  0
 11  7  1  0
  9 12  2  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 13  2  0
M  END
>  <MOL_ID>
marinedrugs-11-03068-s004

>  <DOI>
10.3390/md11083068

$$$$

File : marinedrugs-11-03068-s004-mod.mol

 17 18  0  0  0  0  0  0  0  0999 V2000
   -0.0311    1.2272   -0.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0888   -0.0799   -0.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0750   -0.7705   -0.8876 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3043   -0.1575   -0.7588 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3831    1.1604   -0.3262 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2064    1.8627   -0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6207    1.7801   -0.1951 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1496    3.9083    0.7982 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2754    3.2609    0.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4909   -0.0939    0.8531 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6744    1.0975    0.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3476    3.8304    0.4924 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5390   -0.7729    1.4020 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7723   -0.8849    0.8731 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5436   -1.6250    1.6898 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8103   -1.9974    2.7561 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5220   -1.4507    2.5834 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  8  9  1  0
  9  6  1  0
 10 11  2  0
 11  7  1  0
  9 12  2  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 13  2  0
M  END
>  <MOL_ID>
marinedrugs-11-03068-s004-mod

>  <DOI>
10.3390/md11083068

$$$$

File : marinedrugs-11-03068-s003.mol

 16 16  0  0  0  0  0  0  0  0999 V2000
   -2.5006   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  8  9  1  0
  9  6  1  0
 10 11  1  0
 11  7  1  0
 12 13  1  0
 13 11  2  0
 14 12  1  0
  9 15  2  0
 12 16  2  0
M  END
>  <MOL_ID>
marinedrugs-11-03068-s003

>  <DOI>
10.3390/md11083068

$$$$

File : marinedrugs-11-03068-s003-mod.mol

 16 16  0  0  0  0  0  0  0  0999 V2000
   -0.0775    1.2489    0.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0492   -0.0630   -0.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1499   -0.6570   -0.5818 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3290    0.0579   -0.5242 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3205    1.3813   -0.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1079    1.9861    0.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5084    2.1041   -0.0441 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0694    3.9446    1.1295 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0849    3.3900    0.7100 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9424    2.2657    0.4159 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6289    1.5285    0.4634 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6457   -0.1872    1.6106 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5679    0.3311    0.9946 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9813    0.2313    2.8481 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1068    4.0474    0.7011 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3176   -1.0332    1.0516 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  8  9  1  0
  9  6  1  0
 10 11  1  0
 11  7  1  0
 12 13  1  0
 13 11  2  0
 14 12  1  0
  9 15  2  0
 12 16  2  0
M  END
>  <MOL_ID>
marinedrugs-11-03068-s003-mod

>  <DOI>
10.3390/md11083068

$$$$

File : marinedrugs-11-03068-s002.mol

 18 18  0  0  0  0  0  0  0  0999 V2000
   -2.8579   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  8  9  1  0
  9  6  1  0
 10 11  1  0
 11  7  1  0
 12 13  1  0
 13 11  2  0
 14 15  1  0
 15 12  1  0
  9 16  2  0
 15 17  1  0
 15 18  1  0
M  END
>  <MOL_ID>
marinedrugs-11-03068-s002

>  <DOI>
10.3390/md11083068

$$$$

File : marinedrugs-11-03068-s002-mod.mol

 18 18  0  0  0  0  0  0  0  0999 V2000
    0.0659    1.1036    0.6783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1580    0.0966   -0.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8392   -0.2797   -1.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0670    0.3496   -1.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3116    1.3675   -0.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3042    1.7508    0.7126 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5488    2.0030   -0.1628 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6042    3.1492    2.5907 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5502    2.8294    1.6858 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0337    1.9630   -0.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7010    1.2665   -0.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8776   -0.8136   -0.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6430   -0.0250   -0.3051 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8578   -0.6888    2.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9730   -1.6271    0.9777 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6062    3.4305    1.6725 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9130   -2.5846    1.0172 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3187   -2.3537    1.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  8  9  1  0
  9  6  1  0
 10 11  1  0
 11  7  1  0
 12 13  1  0
 13 11  2  0
 14 15  1  0
 15 12  1  0
  9 16  2  0
 15 17  1  0
 15 18  1  0
M  END
>  <MOL_ID>
marinedrugs-11-03068-s002-mod

>  <DOI>
10.3390/md11083068

$$$$

File : marinedrugs-11-03046-s003.mol

 14 14  0  0  0  0  0  0  0  0999 V2000
   -0.7145    0.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.3271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.3229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.1479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.5604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.3229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2978   -0.4980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.1521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5834   -2.5604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5834   -1.7354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  1  7  1  0
  6  8  1  0
  8  9  1  0
  5 10  1  0
  2 11  1  0
  3 12  1  0
 12 14  1  0
 14 13  3  0
M  END
>  <MOL_ID>
marinedrugs-11-03046-s003

>  <DOI>
10.3390/md11083046

$$$$

File : marinedrugs-11-03046-s003-mod.mol

 14 14  0  0  0  0  0  0  0  0999 V2000
   -0.0167    1.3819    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2140   -0.6804   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4009    0.0265   -0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3848    1.4084   -0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1759    2.0892    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9588    1.9100    0.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1607    3.4481    0.0095 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4265    4.1110    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3140    1.9588   -0.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1651   -0.7001    0.0099 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2351   -2.1873   -0.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0096   -3.0464   -2.4736 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1078   -2.6722   -1.4055 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  1  7  1  0
  6  8  1  0
  8  9  1  0
  5 10  1  0
  2 11  1  0
  3 12  1  0
 12 14  1  0
 14 13  3  0
M  END
>  <MOL_ID>
marinedrugs-11-03046-s003-mod

>  <DOI>
10.3390/md11083046

$$$$

File : marinedrugs-11-03046-s002.mol

 21 21  0  0  0  0  0  0  0  0999 V2000
    0.0412    0.8829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0412    0.0579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7557   -0.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4702    0.0579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4702    0.8829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7557    1.2954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6733    1.2954    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7557    2.1204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4702    2.5329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1845    1.2954    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.3390   -0.9379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3432   -1.0690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7557   -0.1557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4902   -2.5329    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4702    0.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1845   -0.1557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2402   -1.6524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0371   -1.4388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2402   -2.4774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4702    1.0818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9746   -1.5016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  1  7  1  0
  6  8  1  0
  8  9  1  0
  5 10  1  0
  3 11  1  1
  3 12  1  6
  2 13  1  1
 13 15  1  0
 15 16  1  0
 12 17  1  0
 17 18  2  0
 17 19  1  0
 15 20  2  0
 11 21  1  0
 21 14  3  0
M  END
>  <MOL_ID>
marinedrugs-11-03046-s002

>  <DOI>
10.3390/md11083046

$$$$

File : marinedrugs-11-03046-s002-mod.mol

 21 21  0  0  0  0  0  0  0  0999 V2000
    0.1303    1.7114   -0.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0310    0.2121   -0.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1171   -0.4401   -0.9259 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4552    0.1761   -0.6151 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5436    1.4678   -0.3153 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3244    2.2969   -0.2861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4394    2.7655   -0.1441 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.4162    3.6504   -0.3737 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9039    4.1893   -1.6041 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2259    2.2395    0.0722 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.1666   -1.9397   -0.6265 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8095   -0.2410   -2.3309 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2001   -0.1906    1.3133 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9805   -3.0657   -2.1244 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9094   -0.2701    2.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8120   -0.6816    3.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3368   -0.7718   -2.7849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0825   -1.3406   -2.0232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6936   -0.6582   -4.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9862   -0.0117    1.5812 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1904   -2.5752   -1.4719 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  1  7  1  0
  6  8  1  0
  8  9  1  0
  5 10  1  0
  3 11  1  0
  3 12  1  0
  2 13  1  0
 13 15  1  0
 15 16  1  0
 12 17  1  0
 17 18  2  0
 17 19  1  0
 15 20  2  0
 11 21  1  0
 21 14  3  0
M  END
>  <MOL_ID>
marinedrugs-11-03046-s002-mod

>  <DOI>
10.3390/md11083046

$$$$

File : marinedrugs-11-03046-s001.mol

 15 15  0  0  0  0  0  0  0  0999 V2000
   -0.6733    0.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6733   -0.0598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0412   -0.4722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7557   -0.0598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7557    0.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0412    1.1777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3877    1.1777    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0412    2.0027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7557    2.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4702    1.1777    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.5961   -1.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3713   -1.1867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4702   -0.2733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0128   -2.4152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5961   -1.8318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  1  7  1  0
  6  8  1  0
  8  9  1  0
  5 10  1  0
  3 11  1  1
  3 12  1  6
  2 13  1  1
 11 15  1  0
 15 14  3  0
M  END
>  <MOL_ID>
marinedrugs-11-03046-s001

>  <DOI>
10.3390/md11083046

$$$$

File : marinedrugs-11-03046-s001-mod.mol

 15 15  0  0  0  0  0  0  0  0999 V2000
   -0.2979    1.6927   -0.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4928    0.2033   -0.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6220   -0.4066   -1.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9638    0.0760   -0.6327 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1017    1.3106   -0.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9320    2.2041   -0.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8004    2.8400   -0.1059 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.1064    3.5463    0.0350 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7114    4.2297   -1.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7965    1.9216    0.4103 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.5629   -1.9319   -1.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4445   -0.0211   -2.4821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4695   -0.3798    1.0348 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5892   -2.9703   -2.2840 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7066   -2.5180   -1.7300 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  1  7  1  0
  6  8  1  0
  8  9  1  0
  5 10  1  0
  3 11  1  0
  3 12  1  0
  2 13  1  0
 11 15  1  0
 15 14  3  0
M  END
>  <MOL_ID>
marinedrugs-11-03046-s001-mod

>  <DOI>
10.3390/md11083046

$$$$

File : marinedrugs-11-03025-s004.mol

 74 76  0  0  0  0  0  0  0  0999 V2000
   -8.5458    1.4226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5458    0.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8314    0.1851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1169    0.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1169    1.4226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8314    1.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4024    0.1851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6879    0.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9735    0.1851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2590    0.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5445    0.1851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8301    0.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1156    0.1851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4011    0.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6866    0.1851    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0278    1.4226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6866    1.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4011    1.4226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6866   -0.6399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0278   -1.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7423   -0.6399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4568   -1.8774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4568   -1.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1712   -2.2899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8857   -1.8774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8857   -1.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1712   -0.6399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3147   -1.8774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3147   -1.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6002   -0.6399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7436   -1.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0291   -0.6399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7423    2.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0278    3.0726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6866    2.6601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1712    1.8351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1712    2.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4568    3.0726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6002    1.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6002    2.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8857    3.0726    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0291    1.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0291    2.6601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3147    3.0726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4860    1.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0291    0.4061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1561   -1.7669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8205   -2.5206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4336   -3.0726    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1481   -2.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9766   -1.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9327   -2.9150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5458   -2.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3743   -1.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5897   -1.3011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4011   -1.0524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6002   -2.2899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3110    1.1005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3147    3.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0278    3.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7423    4.3101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6866    4.3101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6879    1.4226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1046    2.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5445   -0.6399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8857    3.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9735   -0.6399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1156    1.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0278   -1.8774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3147    1.4226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1712    0.1851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4336   -3.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7192   -4.3101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1481   -4.3101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 14 15  1  0
 16 17  2  0
 17 18  1  0
 18 14  1  0
 15 19  1  0
 19 20  1  0
 20 21  1  0
 22 23  2  0
 23 21  1  0
 24 25  1  0
 26 27  1  0
 27 23  1  0
 28 29  2  0
 29 30  1  0
 30 26  1  0
 31 32  1  0
 32 29  1  0
 33 34  1  0
 34 35  1  0
 35 17  1  0
 36 37  2  0
 37 38  1  0
 38 33  1  0
 39 40  2  0
 40 41  1  0
 41 37  1  0
 42 43  1  0
 43 44  1  0
 44 40  1  0
 42 45  1  0
 45 46  1  0
 32 46  1  0
 31 47  1  0
 47 48  2  0
 49 50  1  0
 50 51  2  0
 51 47  1  0
 50 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  2  0
 55 51  1  0
 19 56  2  0
 25 57  2  0
 45 58  2  0
 44 59  2  0
 60 61  2  0
 60 62  1  0
 63 64  1  0
 11 65  1  0
 41 66  1  0
  8 63  1  0
  9 67  1  0
 14 13  1  0
 18 68  1  0
 34 60  1  0
 20 69  1  0
 42 70  1  0
 27 71  1  0
 26 25  1  0
 49 72  1  0
 72 73  1  0
 72 74  2  0
M  END
>  <MOL_ID>
marinedrugs-11-03025-s004

>  <DOI>
10.3390/md11083025

$$$$

File : marinedrugs-11-03025-s004-mod.mol

 74 76  0  0  0  0  0  0  0  0999 V2000
   -0.2403   -0.4225    1.7338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2539   -1.7554    1.3674 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9225   -2.4811    1.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1127   -1.8739    1.7103 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1265   -0.5408    2.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9498    0.1845    2.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3951   -2.6653    1.6987 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0478   -2.5586    0.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4088   -3.2571    0.3433 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0517   -3.1520   -1.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4841   -4.2465   -1.6324 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9976   -4.1612   -3.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4300   -5.2557   -3.6252 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9568   -5.1682   -5.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9965   -3.7527   -5.4544 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4535   -7.8603   -5.5029 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3388   -7.2320   -4.9447 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3806   -5.7347   -5.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2512   -3.3887   -6.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2956   -1.9564   -7.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9705   -1.9118   -8.3215 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6467   -0.7660   -7.3645 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1900   -1.2973   -8.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1509    1.7140  -10.1717 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1486    0.9522  -10.6473 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8286   -0.0509   -9.7456 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9636   -1.3069   -9.6468 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0866    0.2522   -8.3805 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2211   -0.2292   -9.4871 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1495   -0.4005  -10.3127 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4099    0.5976  -10.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5919   -0.6497   -9.9593 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6473   -7.9341   -3.6374 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3377   -7.1378   -3.5477 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2693   -7.9053   -4.2153 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3925   -8.2934   -3.7884 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9367   -7.3982   -4.4690 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4688   -7.4075   -4.8144 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8900   -6.5124   -7.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7078   -5.9463   -6.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7301   -6.3697   -4.8685 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0196   -2.8954   -8.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0845   -3.9288   -7.5375 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5802   -4.8410   -6.6558 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3414   -2.1401   -9.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2456   -1.3908   -8.8626 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8115    1.2767  -11.5054 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8157    0.8204  -12.0266 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6526    2.6979  -13.6805 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8368    3.1709  -13.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4334    2.4902  -12.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4386    4.3147  -13.6308 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6132    4.7823  -13.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2022    4.1173  -12.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6249    2.9780  -11.4982 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5530   -4.1969   -7.1076 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5026    1.0689  -11.7966 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7778   -2.2163  -10.2796 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7375   -4.7765   -6.2859 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9862   -6.9266   -2.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1606   -7.6316   -1.5668 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5905   -5.9555   -1.3948 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2089   -3.1838   -0.6544 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3078   -2.6119   -1.9602 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4485   -5.5753   -0.9225 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5789   -5.6979   -3.8667 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3070   -2.5877    1.3855 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0241   -5.3687   -6.4229 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8681   -1.4201   -7.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3798   -1.9217   -6.9093 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8406   -2.5588   -9.7015 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6893    3.5644  -14.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7491    3.1952  -14.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8784    4.7585  -13.9569 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 14 15  1  0
 16 17  2  0
 17 18  1  0
 18 14  1  0
 15 19  1  0
 19 20  1  0
 20 21  1  0
 22 23  2  0
 23 21  1  0
 24 25  1  0
 26 27  1  0
 27 23  1  0
 28 29  2  0
 29 30  1  0
 30 26  1  0
 31 32  1  0
 32 29  1  0
 33 34  1  0
 34 35  1  0
 35 17  1  0
 36 37  2  0
 37 38  1  0
 38 33  1  0
 39 40  2  0
 40 41  1  0
 41 37  1  0
 42 43  1  0
 43 44  1  0
 44 40  1  0
 42 45  1  0
 45 46  1  0
 32 46  1  0
 31 47  1  0
 47 48  2  0
 49 50  1  0
 50 51  2  0
 51 47  1  0
 50 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  2  0
 55 51  1  0
 19 56  2  0
 25 57  2  0
 45 58  2  0
 44 59  2  0
 60 61  2  0
 60 62  1  0
 63 64  1  0
 11 65  1  0
 41 66  1  0
  8 63  1  0
  9 67  1  0
 14 13  1  0
 18 68  1  0
 34 60  1  0
 20 69  1  0
 42 70  1  0
 27 71  1  0
 26 25  1  0
 49 72  1  0
 72 73  1  0
 72 74  2  0
M  END
>  <MOL_ID>
marinedrugs-11-03025-s004-mod

>  <DOI>
10.3390/md11083025

$$$$

File : marinedrugs-11-03025-s003.mol

 71 74  0  0  0  0  0  0  0  0999 V2000
   -8.5458    0.8038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5458   -0.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8314   -0.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1169   -0.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1169    0.8038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8314    1.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4024   -0.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6879   -0.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9735   -0.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2590   -0.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5445   -0.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8301   -0.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1156   -0.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4011   -0.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6866   -0.4337    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0278    0.8038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6866    1.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4011    0.8038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6866   -1.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0278   -1.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7423   -1.2587    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4568   -2.4962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4568   -1.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1712   -2.9087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8857   -2.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8857   -1.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1712   -1.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3147   -2.4962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3147   -1.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6002   -1.2587    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7436   -1.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0291   -1.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7423    2.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0278    2.4538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6866    2.0413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1712    1.2163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1712    2.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4568    2.4538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6002    1.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6002    2.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8857    2.4538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0291    1.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0291    2.0413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3147    2.4538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3147    0.8038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4860    0.4817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0291   -0.2126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1561   -2.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8205   -3.1393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4336   -3.6913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1481   -3.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9766   -2.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9327   -3.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5458   -2.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3743   -2.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5897   -1.9198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4011   -1.6712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6002   -2.9087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3110    0.4817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3147    3.2788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0278    3.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7423    3.6913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6866    3.6913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1156    1.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9735   -1.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6879    0.8038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1046    1.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5445   -1.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1712   -0.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8857    3.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0278   -2.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 14 15  1  0
 16 17  2  0
 17 18  1  0
 18 14  1  0
 15 19  1  0
 19 20  1  0
 20 21  1  0
 22 23  2  0
 23 21  1  0
 24 25  1  0
 26 27  1  0
 27 23  1  0
 28 29  2  0
 29 30  1  0
 30 26  1  0
 31 32  1  0
 32 29  1  0
 33 34  1  0
 34 35  1  0
 35 17  1  0
 36 37  2  0
 37 38  1  0
 38 33  1  0
 39 40  2  0
 40 41  1  0
 41 37  1  0
 42 43  1  0
 43 44  1  0
 44 40  1  0
 26 25  1  1
 42 45  1  1
 42 46  1  0
 46 47  1  0
 32 47  1  0
 31 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 48  1  0
 51 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  2  0
 56 52  1  0
 19 57  2  0
 25 58  2  0
 46 59  2  0
 44 60  2  0
 34 61  1  1
 61 62  2  0
 61 63  1  0
 18 64  1  6
  9 65  1  6
  8 66  1  6
 66 67  1  0
 11 68  1  0
 14 13  1  1
 27 69  1  1
 41 70  1  0
 20 71  1  1
M  END
>  <MOL_ID>
marinedrugs-11-03025-s003

>  <DOI>
10.3390/md11083025

$$$$

File : marinedrugs-11-03025-s003-mod.mol

 71 74  0  0  0  0  0  0  0  0999 V2000
    0.3866    3.2075   -2.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0736    1.9654   -1.7836 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7996    1.0497   -1.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1332    1.3760   -1.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5936    2.6178   -1.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7201    3.5339   -2.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0849    0.3782   -0.4579 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6941   -0.4851   -1.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7517   -1.4131   -0.9634 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4528   -2.1587   -2.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7572   -1.9925   -2.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4694   -2.8257   -3.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7739   -2.6595   -3.4316 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5018   -3.5111   -4.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4903   -4.3796   -3.7818 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0243   -2.5453   -6.4944 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2313   -2.5192   -6.6830 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1628   -2.6398   -5.5045 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3366   -3.9007   -2.8408 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1897   -4.8869   -2.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2453   -4.1237   -1.3658 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7652   -5.4123   -2.3918 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5323   -4.4856   -1.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4848   -5.8249    0.4851 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7731   -4.6904   -0.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0031   -4.3227   -1.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6586   -3.7070   -1.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5468   -5.0061   -3.4620 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5527   -3.8232   -3.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7709   -3.3241   -2.1927 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.8949   -3.3304   -3.8235 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4408   -2.8757   -3.9658 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5388   -1.6818   -9.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1183   -2.5797   -8.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6896   -2.3522   -7.9510 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2783   -0.8960  -11.4287 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7808   -1.1500  -10.3555 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9300   -1.1138   -9.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4424   -0.0126   -8.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9039   -0.9669   -9.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0847   -1.5245  -10.2753 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1717   -2.0534   -7.6927 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7494   -1.6699   -7.8227 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2837   -1.4565   -9.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3868   -3.4775   -8.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5492   -1.9915   -6.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0347   -2.9198   -5.3837 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8024   -2.3268   -4.4871 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2790   -2.3875   -5.7405 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0702   -1.2998   -5.9919 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.1233   -0.4922   -4.8780 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3265   -1.0967   -3.8888 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7662    0.7088   -4.5954 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6211    1.2868   -3.3536 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8386    0.6830   -2.3786 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1924   -0.4927   -2.6370 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4635   -2.7219   -2.5894 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6493   -3.9638    0.2333 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2959   -1.1200   -5.8397 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0202   -1.6171  -10.0429 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3361   -4.0223   -8.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4037   -4.6963   -8.9867 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5655   -4.5568   -8.5499 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4136   -1.2362   -4.9410 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0772   -2.4130   -0.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675   -1.2672   -2.1781 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5983   -1.1241   -3.5982 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5071   -0.9504   -1.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5227   -3.7400    0.5076 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6022   -2.5226  -11.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3164   -5.6211   -1.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 14 15  1  0
 16 17  2  0
 17 18  1  0
 18 14  1  0
 15 19  1  0
 19 20  1  0
 20 21  1  0
 22 23  2  0
 23 21  1  0
 24 25  1  0
 26 27  1  0
 27 23  1  0
 28 29  2  0
 29 30  1  0
 30 26  1  0
 31 32  1  0
 32 29  1  0
 33 34  1  0
 34 35  1  0
 35 17  1  0
 36 37  2  0
 37 38  1  0
 38 33  1  0
 39 40  2  0
 40 41  1  0
 41 37  1  0
 42 43  1  0
 43 44  1  0
 44 40  1  0
 26 25  1  0
 42 45  1  0
 42 46  1  0
 46 47  1  0
 32 47  1  0
 31 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 48  1  0
 51 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  2  0
 56 52  1  0
 19 57  2  0
 25 58  2  0
 46 59  2  0
 44 60  2  0
 34 61  1  0
 61 62  2  0
 61 63  1  0
 18 64  1  0
  9 65  1  0
  8 66  1  0
 66 67  1  0
 11 68  1  0
 14 13  1  0
 27 69  1  0
 41 70  1  0
 20 71  1  0
M  END
>  <MOL_ID>
marinedrugs-11-03025-s003-mod

>  <DOI>
10.3390/md11083025

$$$$

File : marinedrugs-11-03025-s002.mol

 77 80  0  0  0  0  0  0  0  0999 V2000
   -8.5458    1.4717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5458    0.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8314    0.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1169    0.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1169    1.4717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8314    1.8841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4024    0.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6879    0.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9735    0.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2590    0.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5445    0.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8301    0.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1156    0.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4011    0.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6866    0.2342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0278    1.4717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6866    1.8841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4011    1.4717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6866   -0.5908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0072   -1.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7423   -0.5908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4568   -1.8283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4568   -1.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3023   -2.4117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8857   -1.8283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8857   -1.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1712   -0.5908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3147   -1.8283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3147   -1.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6002   -0.5908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7436   -1.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0291   -0.5908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7423    2.7091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0278    3.1216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6866    2.7091    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1712    1.8841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1712    2.7091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4568    3.1216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6002    1.8841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6002    2.7091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8857    3.1216    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0291    1.8841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0291    2.7091    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3147    3.1216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3147    1.4717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4860    1.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0291    0.4553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1561   -1.7178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8205   -2.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4336   -3.0235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1481   -2.6110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9766   -1.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9327   -2.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5458   -2.3139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3743   -1.5069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5897   -1.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4011   -1.0033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6002   -2.2408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3110    1.1495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3147    3.9466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0278    3.9466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7423    4.3591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6866    4.3591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1156    1.8841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9735   -0.5908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6879    1.4717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1046    2.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5445   -0.5908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1712    0.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8857    3.9466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0072   -1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7897   -2.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7897   -2.9081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5866   -3.1216    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5866   -3.9466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3011   -4.3591    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8721   -4.3591    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 14 15  1  0
 16 17  2  0
 17 18  1  0
 18 14  1  0
 15 19  1  0
 19 20  1  0
 20 21  1  0
 22 23  2  0
 23 21  1  0
 24 25  1  0
 26 27  1  0
 27 23  1  0
 28 29  2  0
 29 30  1  0
 30 26  1  0
 31 32  1  0
 32 29  1  0
 33 34  1  0
 34 35  1  0
 35 17  1  0
 36 37  2  0
 37 38  1  0
 38 33  1  0
 39 40  2  0
 40 41  1  0
 41 37  1  0
 42 43  1  0
 43 44  1  0
 44 40  1  0
 26 25  1  1
 42 45  1  1
 42 46  1  0
 46 47  1  0
 32 47  1  0
 31 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 48  1  0
 51 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  2  0
 56 52  1  0
 19 57  2  0
 25 58  2  0
 46 59  2  0
 44 60  2  0
 34 61  1  1
 61 62  2  0
 61 63  1  0
 18 64  1  6
  9 65  1  6
  8 66  1  6
 66 67  1  0
 11 68  1  0
 14 13  1  1
 27 69  1  1
 41 70  1  0
 20 71  1  1
 71 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
 75 76  1  0
 75 77  2  0
M  END
>  <MOL_ID>
marinedrugs-11-03025-s002

>  <DOI>
10.3390/md11083025

$$$$

File : marinedrugs-11-03025-s002-mod.mol

 77 80  0  0  0  0  0  0  0  0999 V2000
    0.3866    3.2075   -2.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0736    1.9654   -1.7836 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7996    1.0497   -1.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1332    1.3760   -1.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5936    2.6178   -1.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7202    3.5339   -2.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0849    0.3782   -0.4579 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6941   -0.4851   -1.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7517   -1.4131   -0.9634 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4528   -2.1587   -2.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7572   -1.9925   -2.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4695   -2.8257   -3.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7739   -2.6595   -3.4316 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5018   -3.5111   -4.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4903   -4.3796   -3.7818 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0243   -2.5453   -6.4944 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2313   -2.5192   -6.6830 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1628   -2.6398   -5.5045 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3366   -3.9007   -2.8408 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1897   -4.8869   -2.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2453   -4.1237   -1.3658 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7652   -5.4123   -2.3918 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5323   -4.4856   -1.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4848   -5.8249    0.4851 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7731   -4.6904   -0.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0031   -4.3227   -1.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6586   -3.7070   -1.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5468   -5.0061   -3.4621 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5527   -3.8232   -3.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7709   -3.3241   -2.1927 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.8949   -3.3304   -3.8235 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4408   -2.8757   -3.9658 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5388   -1.6818   -9.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1183   -2.5797   -8.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6896   -2.3522   -7.9510 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2783   -0.8960  -11.4287 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7808   -1.1500  -10.3555 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9300   -1.1138   -9.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4424   -0.0126   -8.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9039   -0.9669   -9.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0847   -1.5246  -10.2753 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1717   -2.0534   -7.6927 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7494   -1.6699   -7.8227 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2837   -1.4565   -9.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3868   -3.4776   -8.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5492   -1.9915   -6.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0347   -2.9198   -5.3837 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8024   -2.3268   -4.4871 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2790   -2.3875   -5.7405 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0702   -1.2998   -5.9919 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.1233   -0.4922   -4.8780 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3265   -1.0967   -3.8888 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7662    0.7088   -4.5955 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6211    1.2868   -3.3536 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8386    0.6830   -2.3786 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1924   -0.4927   -2.6370 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4635   -2.7219   -2.5894 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6493   -3.9638    0.2333 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2959   -1.1200   -5.8397 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0202   -1.6171  -10.0429 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3361   -4.0223   -8.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4037   -4.6963   -8.9867 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5655   -4.5568   -8.5499 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4136   -1.2362   -4.9410 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0772   -2.4130   -0.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675   -1.2672   -2.1781 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5983   -1.1241   -3.5982 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5071   -0.9504   -1.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5227   -3.7400    0.5076 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6022   -2.5226  -11.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3164   -5.6211   -1.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1440   -6.7047   -0.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2705   -7.4390    0.6621 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0630   -8.4765    1.3269 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4861   -9.2714    2.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1656   -9.0926    2.6272 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1911  -10.1944    2.8804 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 14 15  1  0
 16 17  2  0
 17 18  1  0
 18 14  1  0
 15 19  1  0
 19 20  1  0
 20 21  1  0
 22 23  2  0
 23 21  1  0
 24 25  1  0
 26 27  1  0
 27 23  1  0
 28 29  2  0
 29 30  1  0
 30 26  1  0
 31 32  1  0
 32 29  1  0
 33 34  1  0
 34 35  1  0
 35 17  1  0
 36 37  2  0
 37 38  1  0
 38 33  1  0
 39 40  2  0
 40 41  1  0
 41 37  1  0
 42 43  1  0
 43 44  1  0
 44 40  1  0
 26 25  1  0
 42 45  1  0
 42 46  1  0
 46 47  1  0
 32 47  1  0
 31 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 48  1  0
 51 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  2  0
 56 52  1  0
 19 57  2  0
 25 58  2  0
 46 59  2  0
 44 60  2  0
 34 61  1  0
 61 62  2  0
 61 63  1  0
 18 64  1  0
  9 65  1  0
  8 66  1  0
 66 67  1  0
 11 68  1  0
 14 13  1  0
 27 69  1  0
 41 70  1  0
 20 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
 75 76  1  0
 75 77  2  0
M  END
>  <MOL_ID>
marinedrugs-11-03025-s002-mod

>  <DOI>
10.3390/md11083025

$$$$

File : marinedrugs-11-03015-s004.mol

 43 45  0  0  0  0  0  0  0  0999 V2000
    1.0717   -0.9694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.7944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -2.2069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.9694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.5569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -2.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -1.7944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -0.9694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -0.5569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -3.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -3.4444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -3.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -3.4444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -3.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -3.4444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -3.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -3.4444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -3.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -3.4444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296   -3.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -1.7944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -3.4444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -3.8569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2748   -2.0079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -1.3819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -1.3819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    0.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5081    1.3406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5148    2.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5148    1.7944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2293    1.3819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9438    1.7944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9438    2.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2293    3.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0840    1.2640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1996    1.3819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2293    3.8569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8802    2.9015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2927    3.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6575    3.0319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3720    2.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  4  5  1  0
  5  1  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  4  1  0
 10 11  1  0
 11 12  1  0
 12  6  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
  6 21  1  6
 12 22  1  1
 10 23  1  6
  2 24  2  0
  5 25  1  1
  9 26  1  1
  9 27  1  0
 27 28  1  0
 28 29  1  0
 29  5  1  0
 28 30  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 31  1  0
 34 30  1  6
 28 37  1  1
 32 38  1  1
 36 39  1  1
 10  3  1  1
 31 40  1  6
 40 41  1  0
 35 42  1  1
 42 43  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  40  41
M  SBL   1  1  42
M  SMT   1 OMe
M  SBV   1 42   -8.7393    6.0118
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  42  43
M  SBL   2  1  44
M  SMT   2 OMe
M  SBV   2 44   -6.6306    6.1422
M  END
>  <MOL_ID>
marinedrugs-11-03015-s004

>  <DOI>
10.3390/md11083015

$$$$

File : marinedrugs-11-03015-s004-mod.mol

 43 45  0  0  0  0  0  0  0  0999 V2000
   -2.1940    1.3621   -0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7147   -0.0686   -0.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1156   -0.5690    1.0531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0063    1.6815    0.9196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0359    2.3309    0.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3582   -0.4732    3.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8568    0.1787    1.7867 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1529    1.6606    1.9906 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0963    2.5092    1.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9837   -1.9864    1.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4075   -2.2800    2.6586 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0603   -1.9451    2.8144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3842   -2.6268    1.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2761   -2.0210    2.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6788   -2.5516    2.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2773   -3.1437    3.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6466   -3.6617    3.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2451   -4.2539    4.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6477   -4.7845    3.9056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6766   -6.2646    4.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1652    0.2748    3.6528 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5960   -2.7105    3.9139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1142   -2.6321    0.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8860   -0.7300   -1.0299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5174    3.4525    0.9278 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7620    3.2958    1.9539 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7033    3.1364    0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0231    2.5884   -1.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4840    2.8174   -1.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2971    1.1942   -1.3671 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3877   -0.7853   -4.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1766    0.7298   -4.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2884    1.3381   -3.4749 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4735    0.9058   -2.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7367   -0.6022   -2.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5638   -1.3261   -2.7740 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4218    3.1133   -2.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0599    1.2863   -5.5556 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8345   -2.7283   -2.8258 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2509   -1.4017   -4.8042 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5676   -2.5397   -5.6085 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9419   -0.8859   -2.8192 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1168   -0.8674   -2.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  4  5  1  0
  5  1  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  4  1  0
 10 11  1  0
 11 12  1  0
 12  6  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
  6 21  1  0
 12 22  1  0
 10 23  1  0
  2 24  2  0
  5 25  1  0
  9 26  1  0
  9 27  1  0
 27 28  1  0
 28 29  1  0
 29  5  1  0
 28 30  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 31  1  0
 34 30  1  0
 28 37  1  0
 32 38  1  0
 36 39  1  0
 10  3  1  0
 31 40  1  0
 40 41  1  0
 35 42  1  0
 42 43  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  40  41
M  SBL   1  1  42
M  SMT   1 OMe
M  SBV   1 42   -8.7393    6.0118
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  42  43
M  SBL   2  1  44
M  SMT   2 OMe
M  SBV   2 44   -6.6306    6.1422
M  END
>  <MOL_ID>
marinedrugs-11-03015-s004-mod

>  <DOI>
10.3390/md11083015

$$$$

File : marinedrugs-11-03015-s003.mol

 59 62  0  0  0  0  0  0  0  0999 V2000
   -4.2575    3.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2575    2.7838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5430    2.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8285    2.7838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8285    3.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5430    4.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5430    1.5463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8285    1.1338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1141    1.5463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8285    0.3088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1141   -0.1037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3996    0.3088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3996    1.1338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5430   -0.1037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5430   -0.9287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8285   -1.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8285   -2.1662    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1347   -2.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3996   -2.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4376   -2.5817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3461   -2.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   -2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1405   -2.5198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8211   -2.0455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8872   -1.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0294    1.1338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6851    1.5463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4583    1.1338    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7438    1.5463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1728   -0.1037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8872    0.3088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8872    1.1338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6851    2.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2575    0.3088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1728    1.5463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1728    2.3713    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1093    2.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6017    1.5463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4605   -0.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5430   -0.9730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2336   -2.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0586   -2.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0201   -3.5568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6461   -3.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   -1.2823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1141   -0.9287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2575   -1.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5430   -2.5787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1450   -3.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3996   -1.3412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5524   -3.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7837   -3.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0619   -3.7784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8285   -3.8162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3996   -3.8162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8285   -4.6412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2575   -1.3855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1865    4.6412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5970    4.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  3  7  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 12 13  2  0
 13  9  1  0
 10 14  1  0
 14 15  1  0
 15 16  1  0
 17 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 26 27  2  0
 28 29  1  0
 29 26  1  0
 31 32  1  0
 27 33  1  0
 14 34  1  0
  8  7  1  6
 27 13  1  0
 28 35  2  0
 35 36  1  0
 36 37  1  0
 35 32  1  0
 32 38  1  1
 31 30  1  6
 31 39  1  0
 39 40  1  0
 40 25  1  0
 24 41  1  1
 41 42  1  0
 41 43  1  0
 41 44  1  0
 22 45  2  0
 16 46  2  0
 15 47  1  6
 17 48  1  0
 19 50  2  0
 20 21  1  0
 21 51  1  6
 20 52  1  0
 52 53  1  0
 51 53  1  0
 49 54  1  1
 49 55  1  0
 54 56  1  0
 40 57  1  6
 29 37  1  1
 18 49  1  6
 58 59  1  0
  6 58  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  58  59
M  SBL   1  1  62
M  SMT   1 OCH3
M  SBV   1 62   -7.1510    6.3496
M  END
>  <MOL_ID>
marinedrugs-11-03015-s003

>  <DOI>
10.3390/md11083015

$$$$

File : marinedrugs-11-03015-s003-mod.mol

 59 62  0  0  0  0  0  0  0  0999 V2000
    5.8419  -11.4939    3.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8663  -11.7330    2.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1129  -12.6079    1.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3360  -13.2456    1.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3147  -13.0103    2.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0699  -12.1325    3.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0466  -12.8672    0.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1918  -11.8647   -0.8481 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9293  -10.4913   -0.3661 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2307  -12.1840   -1.9606 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2161  -11.5185   -2.0647 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8835  -11.0449    0.3925 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7117  -10.1903    0.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4977  -13.1745   -2.8528 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4405  -13.4986   -3.8394 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1600  -12.3095   -4.6908 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1926  -12.2121   -5.6267 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6348  -11.9553   -7.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1771  -10.5964   -7.4417 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7907  -10.2174   -8.6713 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5637   -8.8058   -9.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2670   -8.1088   -7.9857 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2469   -7.0753   -7.3047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6599   -6.1897   -6.5944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5758   -6.4454   -5.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3925   -8.5294    1.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3614   -8.7774    0.4097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1535   -6.5624    0.5387 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8545   -7.1860    1.6392 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9242   -6.3142   -2.1373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0103   -5.2428   -2.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2356   -4.5840   -0.9039 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0832   -7.6863   -0.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7654  -13.9122   -2.8703 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4429   -5.3720    0.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7527   -4.7533    1.2036 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9305   -6.2584    2.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3380   -3.1640   -0.9204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3369   -5.7740   -2.8028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4519   -5.4786   -4.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2523   -4.7446   -6.9061 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2585   -4.6580   -8.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4640   -3.8255   -6.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8552   -4.3084   -5.9449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3950   -8.4855   -7.7645 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8738  -11.3138   -4.5380 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2101  -14.0261   -3.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2480  -12.3089   -5.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0916  -13.0809   -7.8961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1693   -9.7206   -6.5742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1661   -8.7688  -10.3797 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5245  -11.0468   -9.8444 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1043  -10.1426  -11.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4258  -13.1735   -7.7234 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7341  -14.4054   -7.4792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0051  -14.1015   -8.7930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9191   -5.6468   -4.7131 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0313  -11.8990    4.1582 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7095  -10.9834    5.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  3  7  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 12 13  2  0
 13  9  1  0
 10 14  1  0
 14 15  1  0
 15 16  1  0
 17 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 26 27  2  0
 28 29  1  0
 29 26  1  0
 31 32  1  0
 27 33  1  0
 14 34  1  0
  8  7  1  0
 27 13  1  0
 28 35  2  0
 35 36  1  0
 36 37  1  0
 35 32  1  0
 32 38  1  0
 31 30  1  0
 31 39  1  0
 39 40  1  0
 40 25  1  0
 24 41  1  0
 41 42  1  0
 41 43  1  0
 41 44  1  0
 22 45  2  0
 16 46  2  0
 15 47  1  0
 17 48  1  0
 19 50  2  0
 20 21  1  0
 21 51  1  0
 20 52  1  0
 52 53  1  0
 51 53  1  0
 49 54  1  0
 49 55  1  0
 54 56  1  0
 40 57  1  0
 29 37  1  0
 18 49  1  0
 58 59  1  0
  6 58  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  58  59
M  SBL   1  1  62
M  SMT   1 OCH3
M  SBV   1 62   -7.1510    6.3496
M  END
>  <MOL_ID>
marinedrugs-11-03015-s003-mod

>  <DOI>
10.3390/md11083015

$$$$

File : marinedrugs-11-03015-s002.mol

 45 47  0  0  0  0  0  0  0  0999 V2000
   -3.2151    3.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    2.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    1.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    2.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    3.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    3.6130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    1.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.9630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.0995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.5120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.7255    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.5120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -1.3370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9115   -1.7525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -2.9870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -2.5745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.0995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.1380    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    1.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    2.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    2.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -0.0995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -1.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8332   -0.5844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0881   -1.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9131   -1.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1681   -0.5844    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6756   -2.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9893   -2.7880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1924   -2.5745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6045   -2.7880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4014   -2.5745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1158   -2.9870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9893   -3.6130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1924   -1.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9069   -1.3370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6213   -1.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  3  7  1  0
  8  9  1  0
  9 10  2  0
  8 11  1  0
 11 12  1  0
 13 14  1  0
 14  9  1  0
 11 15  1  0
 15 16  1  0
 16 17  1  0
 18 19  2  0
 19 17  1  0
 20 21  2  0
 21 22  1  0
 23 24  1  0
 24 25  1  0
 25 21  1  0
 24 26  1  1
 27 28  1  0
 27 29  1  0
 15 30  2  0
 16 31  1  1
  8  7  1  1
 23 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 23  1  0
 33 36  1  0
 19 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 36 40  1  0
 40 41  2  0
 37 42  1  1
 38 43  1  1
 43 44  1  0
 44 45  1  0
 14 22  1  0
 22 27  1  1
M  END
>  <MOL_ID>
marinedrugs-11-03015-s002

>  <DOI>
10.3390/md11083015

$$$$

File : marinedrugs-11-03015-s002-mod.mol

 45 47  0  0  0  0  0  0  0  0999 V2000
    4.5332   -1.5787    0.7579 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2516   -1.4867    0.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3139   -2.4543    0.5563 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6578   -3.5142    1.3745 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9396   -3.6067    1.8837 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8769   -2.6383    1.5764 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9165   -2.3535    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9300   -2.7227   -1.4885 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908   -4.2007   -1.6422 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2902   -4.9065   -2.0503 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3938   -2.3843   -2.0629 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2701   -1.4475   -1.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6028   -3.8125   -1.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4273   -4.6980   -1.3595 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7245   -2.9288   -3.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1445   -2.9234   -3.7559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1737   -3.5426   -5.0730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7066   -1.6008   -6.0209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9623   -2.7742   -6.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1430   -6.6151   -2.8747 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0106   -6.8054   -2.4531 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5991   -6.1531   -1.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9219   -8.8691   -5.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -8.5161   -4.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1891   -7.6388   -3.1454 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3282   -9.7972   -3.4273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4042   -6.8308   -0.5217 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7578   -8.2824   -0.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0319   -6.0916    0.7651 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1475   -3.4195   -3.9582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0365   -3.7465   -2.8222 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -8.0356   -6.0834 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6175   -8.5259   -7.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4403   -9.8485   -6.9541 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3752  -10.4565   -5.5882 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0330   -7.6656   -8.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0515   -3.3811   -7.5266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5039   -4.8383   -7.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5252   -5.6942   -8.1289 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0235   -6.7399   -7.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3620   -6.9243   -6.2561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0627   -2.5942   -8.3612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8822   -4.9924   -8.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3903   -6.4195   -7.8537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7677   -6.5734   -8.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  3  7  1  0
  8  9  1  0
  9 10  2  0
  8 11  1  0
 11 12  1  0
 13 14  1  0
 14  9  1  0
 11 15  1  0
 15 16  1  0
 16 17  1  0
 18 19  2  0
 19 17  1  0
 20 21  2  0
 21 22  1  0
 23 24  1  0
 24 25  1  0
 25 21  1  0
 24 26  1  0
 27 28  1  0
 27 29  1  0
 15 30  2  0
 16 31  1  0
  8  7  1  0
 23 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 23  1  0
 33 36  1  0
 19 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 36 40  1  0
 40 41  2  0
 37 42  1  0
 38 43  1  0
 43 44  1  0
 44 45  1  0
 14 22  1  0
 22 27  1  0
M  END
>  <MOL_ID>
marinedrugs-11-03015-s002-mod

>  <DOI>
10.3390/md11083015

$$$$

File : marinedrugs-11-03015-s001.mol

 59 61  0  0  0  0  0  0  0  0999 V2000
   -3.5724    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1557   -1.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  3  7  1  0
  8  9  1  0
  9 10  2  0
  8 11  1  0
 11 12  1  0
 13 14  1  0
 14  9  1  0
 11 15  1  0
 15 16  1  0
 16 17  1  0
 18 19  2  0
 19 17  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 31 32  2  0
 32 33  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 32  1  0
 38 39  1  0
 39 40  1  0
 20 41  1  0
 27 42  2  0
 35 38  1  0
 29 43  1  0
 43 39  1  0
 40 44  1  0
 36 45  1  1
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  2  0
 51 46  1  0
 37 52  1  0
 33 53  1  0
 53 54  1  0
 53 55  1  0
 15 56  2  0
 33 14  1  1
 16 57  1  1
 57 58  1  0
 57 59  1  0
  8  7  1  1
M  END
>  <MOL_ID>
marinedrugs-11-03015-s001

>  <DOI>
10.3390/md11083015

$$$$

File : marinedrugs-11-03015-s001-mod.mol

 59 61  0  0  0  0  0  0  0  0999 V2000
   -4.8713   -0.1369   -0.6497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3519   -1.4155   -0.7284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4713   -1.8646    0.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1097   -1.0349    1.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6283    0.2441    1.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5100    0.6927    0.3955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9059   -3.2589    0.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6067   -3.2338   -0.6551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9791   -4.6035   -0.6361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3228   -5.4541   -1.4293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8989   -2.8386   -2.0342 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0991   -1.7932   -2.6774 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5540   -3.8208    1.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0133   -4.8657    0.2949 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8992   -3.4316   -2.7153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2501   -2.9534   -4.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1443   -4.0843   -5.0445 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9135   -2.7844   -6.3795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4332   -3.8626   -6.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2960   -4.9669   -7.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0328   -4.3570   -8.5790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4957   -5.4372   -9.5197 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0034   -5.5203   -9.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5712   -6.6534   -9.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9707   -6.7181   -8.9089 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8356   -5.5715   -9.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -7.9239   -8.5040 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9580   -8.0774   -8.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2486   -8.9493   -7.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7160   -9.3823   -7.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3167   -5.4484   -0.7651 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7500   -6.4214   -0.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4193   -6.2792    0.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5371   -9.3282   -2.4929 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4277   -8.5170   -2.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6072   -7.7404   -1.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3060   -7.6588   -0.4266 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2577   -8.3080   -3.4307 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0228   -9.0870   -4.6333 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6929   -9.8328   -4.5065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1276   -5.8753   -6.8114 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7228   -8.8547   -8.2798 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9698   -8.1506   -5.8428 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5459   -8.8224   -4.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6207   -8.4552   -0.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8906   -7.6157    0.9980 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1192   -7.7796    2.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3667   -7.0095    3.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3860   -6.0759    3.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1581   -5.9126    2.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9133   -6.6857    0.9856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6465   -8.8500    0.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6147   -7.1734   -0.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1290   -8.5166   -0.3523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9275   -7.1309    0.4759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5155   -4.3482   -2.2145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6816   -2.4134   -4.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0364   -1.9285   -5.5161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6481   -3.5244   -3.6936 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  3  7  1  0
  8  9  1  0
  9 10  2  0
  8 11  1  0
 11 12  1  0
 13 14  1  0
 14  9  1  0
 11 15  1  0
 15 16  1  0
 16 17  1  0
 18 19  2  0
 19 17  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 31 32  2  0
 32 33  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 32  1  0
 38 39  1  0
 39 40  1  0
 20 41  1  0
 27 42  2  0
 35 38  1  0
 29 43  1  0
 43 39  1  0
 40 44  1  0
 36 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  2  0
 51 46  1  0
 37 52  1  0
 33 53  1  0
 53 54  1  0
 53 55  1  0
 15 56  2  0
 33 14  1  0
 16 57  1  0
 57 58  1  0
 57 59  1  0
  8  7  1  0
M  END
>  <MOL_ID>
marinedrugs-11-03015-s001-mod

>  <DOI>
10.3390/md11083015

$$$$

File : marinedrugs-11-02927-s005.mol

 28 31  0  0  0  0  0  0  0  0999 V2000
    2.0242   -1.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0242   -1.9348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7386   -2.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4531   -1.9348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4531   -1.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7386   -0.6973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4408   -0.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7263   -0.9389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5128   -1.7358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3122   -1.7358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1003   -0.4662    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5671   -0.9512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1003    0.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8148    0.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6432    1.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1772    1.6645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5128    0.9108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3097    0.6973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0242    1.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7386    0.6973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0242    1.9348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7386    2.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4531    1.9348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4531    1.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5232   -0.0996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6543    0.2705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1511    0.0172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9522   -0.0996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  1  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 12 10  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 13  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 20  2  0
 18 25  2  0
  7 26  2  0
  6 27  1  0
 20 28  1  0
M  END
>  <MOL_ID>
marinedrugs-11-02927-s005

>  <DOI>
10.3390/md11082927

$$$$

File : marinedrugs-11-02927-s005-mod.mol

 28 31  0  0  0  0  0  0  0  0999 V2000
   -0.0259    1.6129    0.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8341    1.6485   -0.8728 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0687    1.0403   -0.7998 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4615    0.3931    0.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6210    0.3503    1.4553 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3755    0.9567    1.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3472    2.2674    0.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5580    1.4583   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6256    0.0787    0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9673   -0.2690   -0.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8397    1.9348   -0.1801 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6832    0.8760   -0.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2079    3.2803   -0.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0217    3.9678    0.6718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1321    5.2488    0.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4214    5.4033   -0.8948 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8340    4.1964   -1.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0091    3.9375   -2.3415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6096    5.0436   -3.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5302    5.5830   -4.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3143    5.5620   -3.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9477    6.5947   -4.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8588    7.1218   -4.9107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1446    6.6215   -4.9773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6298    2.8026   -2.5702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4307    3.4799    0.2330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4512    0.9154    2.4746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7929    5.0906   -4.2081 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  1  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 12 10  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 13  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 20  2  0
 18 25  2  0
  7 26  2  0
  6 27  1  0
 20 28  1  0
M  END
>  <MOL_ID>
marinedrugs-11-02927-s005-mod

>  <DOI>
10.3390/md11082927

$$$$

File : marinedrugs-11-02927-s004.mol

 34 37  0  0  0  0  0  0  0  0999 V2000
   -0.4366   -1.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3884   -1.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6501   -0.8177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6019   -0.8177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0112   -0.5160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0112    0.3089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7257    0.7214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6019    0.8609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2663    1.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5542    1.5284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4402    0.3089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4751   -0.8177    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0200   -2.1980    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3164   -0.4052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5299    0.3916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4269    0.8609    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8497    2.1980    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1546    0.7214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8527   -0.4055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0308   -0.8177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7939    0.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2064    1.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0314    1.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4439    0.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0314   -0.3849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2064   -0.3849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9929   -1.1818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7939   -0.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2064    0.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0314    0.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4439   -0.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0314   -1.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2064   -1.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7939   -1.8342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  2  0
  2  4  2  0
  3  5  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10  7  1  0
  7 11  1  0
  3 12  1  0
  1 13  1  0
  4 14  1  0
 14 15  2  0
  8 16  1  0
  9 17  1  0
 11 18  1  0
 11 19  2  0
 14 20  1  0
 18 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 26 27  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 28  1  0
 20 28  1  0
 33 34  1  0
M  END
>  <MOL_ID>
marinedrugs-11-02927-s004

>  <DOI>
10.3390/md11082927

$$$$

File : marinedrugs-11-02927-s004-mod.mol

 34 37  0  0  0  0  0  0  0  0999 V2000
   -0.0169    1.3916    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2696    1.8295   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3313   -0.3944   -0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1003    0.7547   -0.0139 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4946    0.8023   -0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3350    0.8244    1.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3182    0.8310   -1.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6076    0.8740   -0.7431 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6364    0.8707    0.6136 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9361    0.8036    2.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7700    3.4919    0.0030 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4352    2.3926    0.0222 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8119   -1.7208   -0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0078   -1.9333   -0.0366 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7817    0.8134   -2.8126 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.0002    0.9208   -1.7785 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9727    0.8324    3.5245 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7548    0.7623    2.7145 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8416   -2.8739   -0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881    0.8019    4.8667 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0269    1.9814    5.5363 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3988    1.9542    6.7680 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0307    0.7470    7.3322 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2902   -0.4356    6.6667 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9146   -0.4106    5.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1709   -1.5725    4.7717 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6053   -4.1730   -0.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8548   -4.8151   -1.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5604   -6.0043   -1.2475 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0177   -6.5536   -0.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7704   -5.9154    1.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0632   -4.7222    1.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8190   -4.0923    2.3322 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  2  0
  2  4  2  0
  3  5  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10  7  1  0
  7 11  1  0
  3 12  1  0
  1 13  1  0
  4 14  1  0
 14 15  2  0
  8 16  1  0
  9 17  1  0
 11 18  1  0
 11 19  2  0
 14 20  1  0
 18 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 26 27  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 28  1  0
 20 28  1  0
 33 34  1  0
M  END
>  <MOL_ID>
marinedrugs-11-02927-s004-mod

>  <DOI>
10.3390/md11082927

$$$$

File : marinedrugs-11-02927-s003.mol

 60 65  0  0  0  0  0  0  0  0999 V2000
    0.6620   -1.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4485   -2.5511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3765   -2.5511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5900   -1.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0417   -1.3536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0417   -0.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6250    0.0548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2505    0.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6934   -0.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3765   -1.3418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0910   -1.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0910   -2.5793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8054   -2.9918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5199   -2.5793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5199   -1.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8054   -1.3418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5184   -0.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1018   -0.7374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8883   -1.5343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8987   -0.5239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4820   -1.1072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2685   -1.9041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4716   -2.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8897    2.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7409    1.2609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9637    0.9840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3354    1.5186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4842    2.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2614    2.6070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5184   -0.9790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3765   -0.5168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4052   -0.2318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8865    0.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4755    3.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8182    3.5804    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2994    2.7467    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1330    3.2280    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9839   -2.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6436   -2.9052    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5734   -2.6561    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3242   -1.7264    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3473    0.6399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1809    1.1211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6622    1.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3197    1.4263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4958    0.7688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0146    0.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3571    0.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1532    0.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5235    1.2973    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6997    1.9547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1339    1.4735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5658    1.7255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1487    1.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2331   -2.9909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -3.5804    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6436   -2.6506    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5734   -2.4015    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1617   -0.7221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7511   -1.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  1  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  9  6  2  0
  1 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  9 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 19  2  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 17 26  1  0
 17 30  1  0
 10 31  1  0
 32 33  1  0
 20 32  1  0
 34 35  1  0
 34 36  1  0
 34 37  1  0
 29 34  1  0
 38 39  1  0
 38 40  1  0
 38 41  1  0
 22 38  1  0
 42 50  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 43 48  1  0
 46 49  1  0
 43 50  1  0
 50 51  2  0
 50 52  2  0
  8 42  1  0
  9 42  1  0
 27 53  1  0
 53 54  1  0
 55 56  1  0
 55 57  1  0
 55 58  1  0
 14 55  1  0
 59 60  1  0
 16 59  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  32  33
M  SBL   1  1  36
M  SMT   1 OMe
M  SBV   1 36   -7.8920    6.1426
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  4  34  35  36  37
M  SBL   2  1  40
M  SMT   2 CF3
M  SBV   2 40   -7.5996    6.6477
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  4  38  39  40  41
M  SBL   3  1  44
M  SMT   3 CF3
M  SBV   3 44   -8.1009    5.4388
M  STY  1   4 SUP
M  SLB  1   4   4
M  SAL   4 11  42  43  44  45  46  47  48  49  50  51  52
M  SBL   4  2  56  57
M  SMT   4 NTs
M  SBV   4 56   -7.9833    5.7005
M  SBV   4 57   -7.0394    6.6444
M  STY  1   5 SUP
M  SLB  1   5   5
M  SAL   5  2  53  54
M  SBL   5  1  58
M  SMT   5 OMe
M  SBV   5 58   -6.6159    6.0574
M  STY  1   6 SUP
M  SLB  1   6   6
M  SAL   6  4  55  56  57  58
M  SBL   6  1  63
M  SMT   6 CF3
M  SBV   6 63   -6.6723    5.4389
M  STY  1   7 SUP
M  SLB  1   7   7
M  SAL   7  2  59  60
M  SBL   7  1  65
M  SMT   7 OMe
M  SBV   7 65   -7.0292    6.4702
M  END
>  <MOL_ID>
marinedrugs-11-02927-s003

>  <DOI>
10.3390/md11082927

$$$$

File : marinedrugs-11-02927-s003-mod.mol

 60 65  0  0  0  0  0  0  0  0999 V2000
    2.7870    1.6573   -0.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8104    0.5684   -0.9227 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6988    0.6515   -1.7841 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0373    1.7880   -1.4823 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7006    2.4101   -0.4650 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3257    3.6273    0.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4114    4.9106   -0.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9535    5.7982    0.4578 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8113    3.7835    1.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7849    1.9827    0.9551 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1434    2.1939    0.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5021    3.4417   -0.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7485    3.6362   -0.6998 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6386    2.5828   -0.7959 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2845    1.3325   -0.3264 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0372    1.1363    0.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    2.6802    2.3669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8716    2.1775    2.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7454    2.1566    3.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2935    1.7406    0.9336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5909    1.2782    0.7655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4588    1.2541    1.8396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0374    1.6951    3.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3459   -0.2195    0.7625 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4553    0.8172    0.9707 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5077    1.5500    2.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4549    1.2447    3.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3476    0.2038    2.8958 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2912   -0.5258    1.7243 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6916    3.1824    3.6957 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3801    3.1729    1.6344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4377    1.7657   -0.1218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8747    1.1334   -1.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601   -1.6568    1.4943 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6265   -2.8752    1.7610 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6924   -1.6373    0.1639 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3611   -1.5078    2.3446 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8681    0.7521    1.6577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9065   -0.6261    1.8953 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7156    1.4045    2.5595 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2904    1.0117    0.3495 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5872    5.1164    1.5800 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7580    5.4342    2.9848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2259    4.3350    3.6804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5800    4.0579    3.7052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4661    4.8802    3.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9983    5.9799    2.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6441    6.2562    2.3140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9422    4.5776    3.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0328    5.7915    2.9592 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5406    5.0797    4.0472 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0832    7.1992    2.8040 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5087    1.9643    4.2587 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5773    1.6675    5.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9961    2.7982   -1.4138 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1211    4.1338   -1.8110 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.9889    2.4959   -0.4756 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1387    1.9649   -2.5285 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6865   -0.0925    0.7104 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6517   -1.1372    0.5730 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  1  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  9  6  2  0
  1 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  9 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 19  2  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 17 26  1  0
 17 30  1  0
 10 31  1  0
 32 33  1  0
 20 32  1  0
 34 35  1  0
 34 36  1  0
 34 37  1  0
 29 34  1  0
 38 39  1  0
 38 40  1  0
 38 41  1  0
 22 38  1  0
 42 50  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 43 48  1  0
 46 49  1  0
 43 50  1  0
 50 51  2  0
 50 52  2  0
  8 42  1  0
  9 42  1  0
 27 53  1  0
 53 54  1  0
 55 56  1  0
 55 57  1  0
 55 58  1  0
 14 55  1  0
 59 60  1  0
 16 59  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  32  33
M  SBL   1  1  36
M  SMT   1 OMe
M  SBV   1 36   -7.8920    6.1426
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  4  34  35  36  37
M  SBL   2  1  40
M  SMT   2 CF3
M  SBV   2 40   -7.5996    6.6477
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  4  38  39  40  41
M  SBL   3  1  44
M  SMT   3 CF3
M  SBV   3 44   -8.1009    5.4388
M  STY  1   4 SUP
M  SLB  1   4   4
M  SAL   4 11  42  43  44  45  46  47  48  49  50  51  52
M  SBL   4  2  56  57
M  SMT   4 NTs
M  SBV   4 56   -7.9833    5.7005
M  SBV   4 57   -7.0394    6.6444
M  STY  1   5 SUP
M  SLB  1   5   5
M  SAL   5  2  53  54
M  SBL   5  1  58
M  SMT   5 OMe
M  SBV   5 58   -6.6159    6.0574
M  STY  1   6 SUP
M  SLB  1   6   6
M  SAL   6  4  55  56  57  58
M  SBL   6  1  63
M  SMT   6 CF3
M  SBV   6 63   -6.6723    5.4389
M  STY  1   7 SUP
M  SLB  1   7   7
M  SAL   7  2  59  60
M  SBL   7  1  65
M  SMT   7 OMe
M  SBV   7 65   -7.0292    6.4702
M  END
>  <MOL_ID>
marinedrugs-11-02927-s003-mod

>  <DOI>
10.3390/md11082927

$$$$

File : marinedrugs-11-02927-s002.mol

 71 80  0  0  0  0  0  0  0  0999 V2000
    1.3674   -1.9121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5424   -1.9121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1299   -2.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5424   -3.3410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3674   -3.3410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7799   -2.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4535   -0.9162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2504   -1.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4639   -1.9266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2889   -1.9266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5024   -1.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8708   -0.7291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8708    0.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2874    0.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6619    1.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6058    0.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4905    0.4658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2414   -0.2547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2240    0.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6365   -0.6612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4615   -0.6612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8740    0.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4615    0.7677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6365    0.7677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0780    1.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6614    1.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7189    1.3938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9324    2.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3490    2.7740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4479    2.5605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4591    1.7645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0425    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9931   -0.8666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5825   -1.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1422    3.1322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8788    3.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2191    4.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8997    4.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2400    3.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8997    3.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2191    3.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1981    3.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0571   -3.5247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1958   -3.8298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6770   -4.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3345   -4.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5106   -3.4775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0294   -2.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3720   -3.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5384   -4.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6817   -2.7329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0220   -2.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6835    0.1610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7044   -0.4284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0447   -1.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7253   -1.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0657   -0.4284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7253    0.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0447    0.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0238   -0.4284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2598    1.2644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0934    1.7456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5746    2.2270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2321    2.0508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4082    1.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9270    0.9121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2695    1.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0657    1.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4360    1.9219    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6121    2.5792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7785    2.0980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  2  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
  8 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 16 13  2  0
 14 17  1  0
 17 18  1  0
 18  7  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 17 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 26  2  0
 26 31  1  0
 31 32  1  0
 33 34  1  0
 20 33  1  0
 35 42  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 36 41  1  0
 36 42  1  0
 29 35  1  0
 43 50  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 44 49  1  0
 44 50  1  0
  5 43  1  0
 51 52  1  0
  3 51  1  0
 53 60  1  0
 54 55  2  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  2  0
 54 59  1  0
 54 60  1  0
 22 53  1  0
 61 69  1  0
 62 63  2  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  2  0
 62 67  1  0
 65 68  1  0
 62 69  1  0
 69 70  2  0
 69 71  2  0
 15 61  1  0
 16 61  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  31  32
M  SBL   1  1  35
M  SMT   1 OMe
M  SBV   1 35   -8.0690    5.4852
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  33  34
M  SBL   2  1  38
M  SMT   2 OMe
M  SBV   2 38   -6.9147    5.2789
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  8  35  36  37  38  39  40  41  42
M  SBL   3  1  47
M  SMT   3 OBn
M  SBV   3 47   -7.4781    5.8425
M  STY  1   4 SUP
M  SLB  1   4   4
M  SAL   4  8  43  44  45  46  47  48  49  50
M  SBL   4  1  56
M  SMT   4 OBn
M  SBV   4 56   -6.5816    5.3006
M  STY  1   5 SUP
M  SLB  1   5   5
M  SAL   5  2  51  52
M  SBL   5  1  58
M  SMT   5 OMe
M  SBV   5 58   -8.0829    5.3780
M  STY  1   6 SUP
M  SLB  1   6   6
M  SAL   6  8  53  54  55  56  57  58  59  60
M  SBL   6  1  67
M  SMT   6 OBn
M  SBV   6 67   -6.4618    5.5920
M  STY  1   7 SUP
M  SLB  1   7   7
M  SAL   7 11  61  62  63  64  65  66  67  68  69  70  71
M  SBL   7  2  79  80
M  SMT   7 NTs
M  SBV   7 79   -7.8692    5.3343
M  SBV   7 80   -6.9253    6.2782
M  END
>  <MOL_ID>
marinedrugs-11-02927-s002

>  <DOI>
10.3390/md11082927

$$$$

File : marinedrugs-11-02927-s002-mod.mol

 71 80  0  0  0  0  0  0  0  0999 V2000
    0.2531    0.8059    0.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0506   -0.5589    0.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1360   -1.4181    0.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246   -0.9065    0.3121 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6251    0.4627    0.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5361    1.3181    0.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3502   -1.1143    0.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7989   -1.3151    1.6004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3108   -0.7871    2.7349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0330   -1.3486    3.8101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9571   -2.1884    3.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8450   -2.1363    1.9448 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6205   -2.7022    0.9090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9406   -1.8993   -0.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6163   -2.6805   -1.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1494   -3.9112    0.7252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5891   -0.4479   -0.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1888   -0.2234   -0.5694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3933    0.1757   -1.4229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2056   -0.2418   -2.7329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9461    0.3320   -3.7549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8725    1.3218   -3.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0564    1.7359   -2.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3210    1.1588   -1.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9573    0.2247    0.9859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2341    0.0723    1.5079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0217    0.9881    1.6576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3561    1.6057    2.8475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6331    1.4606    3.3709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5722    0.6913    2.7014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1523   -0.6828    0.8494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4058   -0.8951    1.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2965   -1.2120   -3.0139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0661   -1.5055   -4.3933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9612    2.0675    4.5418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4851    3.4321    6.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3767    2.7334    7.6428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8697    3.2793    8.8132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4707    4.5241    8.7958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5783    5.2231    7.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0866    4.6766    6.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9422    2.8397    5.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8869    0.9672    0.2468 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4788    2.7593    0.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1925    2.8538   -0.9886 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5304    3.2003   -0.9614 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1546    3.4527    0.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4407    3.3591    1.4260 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1031    3.0112    1.3989 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0187    2.3876    0.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9362   -2.7601    0.3761 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0993   -3.5847    0.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5995    1.8865   -4.4649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2435    3.4056   -5.3241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4145    2.8031   -5.7443 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0669    3.2703   -6.8699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5485    4.3403   -7.5750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3780    4.9434   -7.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7248    4.4753   -6.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5356    2.9003   -4.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7594   -3.9159   -0.5041 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3458   -6.1079   -2.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6267   -7.1242   -1.5154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6930   -7.8354   -2.2457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4789   -7.5306   -3.5770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1987   -6.5149   -4.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1313   -5.8028   -3.4472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4604   -8.3053   -4.3729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5410   -5.2062   -1.1872 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9354   -6.0502   -0.1142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4580   -4.6669   -2.1293 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  2  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
  8 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 16 13  2  0
 14 17  1  0
 17 18  1  0
 18  7  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 17 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 26  2  0
 26 31  1  0
 31 32  1  0
 33 34  1  0
 20 33  1  0
 35 42  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 36 41  1  0
 36 42  1  0
 29 35  1  0
 43 50  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 44 49  1  0
 44 50  1  0
  5 43  1  0
 51 52  1  0
  3 51  1  0
 53 60  1  0
 54 55  2  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  2  0
 54 59  1  0
 54 60  1  0
 22 53  1  0
 61 69  1  0
 62 63  2  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  2  0
 62 67  1  0
 65 68  1  0
 62 69  1  0
 69 70  2  0
 69 71  2  0
 15 61  1  0
 16 61  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  31  32
M  SBL   1  1  35
M  SMT   1 OMe
M  SBV   1 35   -8.0690    5.4852
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  33  34
M  SBL   2  1  38
M  SMT   2 OMe
M  SBV   2 38   -6.9147    5.2789
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  8  35  36  37  38  39  40  41  42
M  SBL   3  1  47
M  SMT   3 OBn
M  SBV   3 47   -7.4781    5.8425
M  STY  1   4 SUP
M  SLB  1   4   4
M  SAL   4  8  43  44  45  46  47  48  49  50
M  SBL   4  1  56
M  SMT   4 OBn
M  SBV   4 56   -6.5816    5.3006
M  STY  1   5 SUP
M  SLB  1   5   5
M  SAL   5  2  51  52
M  SBL   5  1  58
M  SMT   5 OMe
M  SBV   5 58   -8.0829    5.3780
M  STY  1   6 SUP
M  SLB  1   6   6
M  SAL   6  8  53  54  55  56  57  58  59  60
M  SBL   6  1  67
M  SMT   6 OBn
M  SBV   6 67   -6.4618    5.5920
M  STY  1   7 SUP
M  SLB  1   7   7
M  SAL   7 11  61  62  63  64  65  66  67  68  69  70  71
M  SBL   7  2  79  80
M  SMT   7 NTs
M  SBV   7 79   -7.8692    5.3343
M  SBV   7 80   -6.9253    6.2782
M  END
>  <MOL_ID>
marinedrugs-11-02927-s002-mod

>  <DOI>
10.3390/md11082927

$$$$

File : marinedrugs-11-02917-s006.mol

 28 31  0  0  0  0  0  0  0  0999 V2000
   -3.7142   -0.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7142   -1.6426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9997   -2.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2853   -1.6426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2853   -0.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9997   -0.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5708   -0.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8563   -0.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8563   -1.6426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5708    0.4199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1418   -0.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1418    0.4199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8563    0.8324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6428   -0.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1277    0.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6428    0.6748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8563    1.4717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5708    1.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2853    1.4717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9997    1.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7142    1.4717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4287    1.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7142    0.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2729    2.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1418    1.2449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2853    0.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4287   -2.0551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5708   -2.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  7 10  2  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 10  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 12  1  0
 16 17  1  1
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 17 24  1  6
 12 25  1  1
  5 26  1  1
  2 27  1  1
  4 28  1  0
 28  9  1  0
M  END
>  <MOL_ID>
marinedrugs-11-02917-s006

>  <DOI>
10.3390/md11082917

$$$$

File : marinedrugs-11-02917-s006-mod.mol

 28 31  0  0  0  0  0  0  0  0999 V2000
   -0.0187    1.5253    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7533   -0.5170    1.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1853    0.0179    1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1521    1.5486    1.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4155    2.0609   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5662    2.0708    1.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6350    1.2265    1.8355 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3628    0.0554    2.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8303    3.2678    0.7427 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0326    1.7485    1.7489 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9393    3.2854    1.9643 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2219    3.8668    0.7644 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9877    1.3421    2.8745 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0659    2.4607    2.8332 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3896    3.6947    2.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4653    4.8989    3.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9312    5.2503    3.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0094    6.3729    4.4220 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4753    6.7243    4.6837 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5535    7.8469    5.7203 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0128    7.3427    7.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0099    8.2838    5.8901 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7614    6.0947    2.4792 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1375    3.5779    3.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4210    2.0186    2.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3387   -0.4978    0.0233 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9571   -0.4835    2.4298 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  7 10  2  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 10  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 12  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 17 24  1  0
 12 25  1  0
  5 26  1  0
  2 27  1  0
  4 28  1  0
 28  9  1  0
M  END
>  <MOL_ID>
marinedrugs-11-02917-s006-mod

>  <DOI>
10.3390/md11082917

$$$$

File : marinedrugs-11-02917-s005.mol

 29 32  0  0  0  0  0  0  0  0999 V2000
   -3.7142   -0.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7142   -1.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9997   -1.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2853   -1.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2853   -0.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9997   -0.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5708   -0.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8563   -0.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8563   -1.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5708    0.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1418   -0.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1418    0.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8563    0.9178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6428   -0.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1277    0.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6428    0.7603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8563    1.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5708    1.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2853    1.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9997    1.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7142    1.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4287    1.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7142    0.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2729    2.1405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1418    1.3303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2853    0.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4287   -1.9697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5708   -1.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2729   -2.1405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
  8 11  2  0
 11 12  1  0
 12 13  1  0
 13 10  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 12  1  0
 16 17  1  1
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 17 24  1  6
 12 25  1  1
  5 26  1  1
  2 27  1  1
  4 28  1  0
 28  9  1  0
  9 29  1  6
M  END
>  <MOL_ID>
marinedrugs-11-02917-s005

>  <DOI>
10.3390/md11082917

$$$$

File : marinedrugs-11-02917-s005-mod.mol

 29 32  0  0  0  0  0  0  0  0999 V2000
    0.2597    1.2688   -0.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3432   -0.2594   -0.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0616   -0.7342    1.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4769   -0.1513    1.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4027    1.3768    1.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6732    1.8514   -0.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8210    1.9573    1.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5975    1.3744    2.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6215   -0.1329    2.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7697    3.4729    1.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2313    2.1189    3.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2221    3.6402    3.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0626    4.0871    1.6663 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1630    1.6842    4.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8094    2.9676    4.7938 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6191    4.0143    3.6621 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6256    5.4370    4.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9038    5.6587    5.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8533    7.0356    5.7013 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1315    7.2574    6.5124 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0810    8.6342    7.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9427    8.6654    8.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4095    8.9076    7.8856 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5722    6.4417    3.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0977    4.1929    3.9991 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6479    1.8578    2.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9754   -0.8090   -0.2128 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1749   -0.6362    2.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3497   -0.7172    1.3346 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
  8 11  2  0
 11 12  1  0
 12 13  1  0
 13 10  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 12  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 17 24  1  0
 12 25  1  0
  5 26  1  0
  2 27  1  0
  4 28  1  0
 28  9  1  0
  9 29  1  0
M  END
>  <MOL_ID>
marinedrugs-11-02917-s005-mod

>  <DOI>
10.3390/md11082917

$$$$

File : marinedrugs-11-02917-s004.mol

 30 33  0  0  0  0  0  0  0  0999 V2000
   -3.7142   -0.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7142   -1.2301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9997   -1.6426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2853   -1.2301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2853   -0.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9997    0.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5708    0.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8563   -0.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8563   -1.2301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5708    0.8324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1418    0.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1418    0.8324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8563    1.2449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6428   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1277    0.4199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6428    1.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8563    1.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5708    2.2967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2853    1.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9997    2.2967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7142    1.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4287    2.2967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7142    1.0592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2729    2.4676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1418    1.6574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2853    0.4199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4287   -1.6426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5708   -1.6426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5708   -0.8176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5708   -2.4676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  7 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 10  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 12  1  0
 16 17  1  1
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 17 24  1  6
 12 25  1  1
  5 26  1  1
  2 27  1  1
  4 28  1  0
 28  9  1  0
  7 29  1  6
 28 30  1  6
M  END
>  <MOL_ID>
marinedrugs-11-02917-s004

>  <DOI>
10.3390/md11082917

$$$$

File : marinedrugs-11-02917-s004-mod.mol

 30 33  0  0  0  0  0  0  0  0999 V2000
   -0.0187    1.5264    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7271   -0.5041    1.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1656    0.0201    1.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1607    1.5478    1.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4186    2.0479   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5787    2.0957    1.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5297    1.2776    2.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2156    0.1596    2.6422 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5819    3.5644    1.6486 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9155    1.8441    2.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7197    3.2592    2.8231 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0124    4.1113    1.7956 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8148    1.1864    3.2585 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8294    2.3153    3.5966 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1262    3.6526    3.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0768    4.5651    4.4730 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5020    4.8890    4.9254 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4537    5.6975    6.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8789    6.0214    6.6759 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8306    6.8299    7.9739 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2535    7.0469    8.4928 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1730    8.1852    7.7064 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3482    5.8620    4.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8450    3.1466    4.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4510    2.0655    2.4945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3382   -0.4996   -0.0027 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8464   -0.4497    2.5534 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0456    2.0536   -0.1178 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2526   -0.1370    3.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  7 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 10  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 12  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 17 24  1  0
 12 25  1  0
  5 26  1  0
  2 27  1  0
  4 28  1  0
 28  9  1  0
  7 29  1  0
 28 30  1  0
M  END
>  <MOL_ID>
marinedrugs-11-02917-s004-mod

>  <DOI>
10.3390/md11082917

$$$$

File : marinedrugs-11-02917-s003.mol

 30 34  0  0  0  0  0  0  0  0999 V2000
   -3.7142   -0.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7142   -1.6426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9997   -2.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2853   -1.6426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2853   -0.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9997   -0.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5708   -0.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8563   -0.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8563   -1.6426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5708    0.4199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1418   -0.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1418    0.4199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8563    0.8324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6428   -0.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1277    0.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6428    0.6748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8563    1.4717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5708    1.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2853    1.4717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9997    1.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7142    1.4717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4287    1.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7142    0.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2729    2.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1418    1.2449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2853    0.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4287   -2.0551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5708   -2.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1418   -2.0551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5708   -1.2301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 10  1  0
 11 14  2  0
 14 15  1  0
 15 16  1  0
 16 12  1  0
 16 17  1  1
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 17 24  1  6
 12 25  1  1
  5 26  1  1
  2 27  1  1
  4 28  1  0
 28  9  1  0
  9 29  2  0
  7 30  1  6
  8 30  1  6
M  END
>  <MOL_ID>
marinedrugs-11-02917-s003

>  <DOI>
10.3390/md11082917

$$$$

File : marinedrugs-11-02917-s003-mod.mol

 30 34  0  0  0  0  0  0  0  0999 V2000
   -0.6229    1.8742    1.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7023    0.3524    1.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2078   -0.3016    2.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6508    0.1579    1.9723 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7341    1.6747    2.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8189    2.3311    1.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1676    2.1771    1.8931 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3094    1.2112    2.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9860   -0.1931    2.6396 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3595    3.6567    2.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5842    1.8205    2.7408 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6090    3.2428    3.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7919    4.1138    2.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7668    1.2836    2.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7776    2.2512    3.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0973    3.6380    3.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4442    4.5192    4.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9647    4.6163    4.5963 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3119    5.3929    5.8680 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8324    5.4900    6.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1795    6.2665    7.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6956    6.2569    7.4846 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6924    7.7106    7.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8607    5.9182    4.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0353    3.2980    4.6868 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2728    2.0841    3.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0496   -0.0755    1.3613 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5522   -0.4957    3.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8373   -1.0490    2.6724 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9495    1.5739    0.8687 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 10  1  0
 11 14  2  0
 14 15  1  0
 15 16  1  0
 16 12  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 17 24  1  0
 12 25  1  0
  5 26  1  0
  2 27  1  0
  4 28  1  0
 28  9  1  0
  9 29  2  0
  7 30  1  0
  8 30  1  0
M  END
>  <MOL_ID>
marinedrugs-11-02917-s003-mod

>  <DOI>
10.3390/md11082917

$$$$

File : marinedrugs-11-02917-s002.mol

 32 36  0  0  0  0  0  0  0  0999 V2000
   -3.7142   -0.6113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7142   -1.4363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9997   -1.8488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2853   -1.4363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2853   -0.6113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9997   -0.1988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5708   -0.1988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8563   -0.6113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8563   -1.4363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5708    0.6262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1418   -0.1988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1418    0.6262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8563    1.0387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6428   -0.4538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1277    0.2137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6428    0.8811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8563    1.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5708    2.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2853    1.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9997    2.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7142    1.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4287    2.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7142    0.8530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2729    2.2613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1418    1.4512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2853    0.2137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4287   -1.8488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5708   -1.8488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1033   -1.6525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6392   -1.2400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8563   -2.2613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4397   -0.6673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
  8 11  2  0
 11 12  1  0
 12 13  1  0
 13 10  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 12  1  0
 16 17  1  1
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 17 24  1  6
 12 25  1  1
  5 26  1  1
  2 27  1  1
  4 28  1  0
 28  9  1  0
  9 29  1  0
 14 30  1  0
 29 30  1  0
  9 31  1  6
 14 32  1  6
M  END
>  <MOL_ID>
marinedrugs-11-02917-s002

>  <DOI>
10.3390/md11082917

$$$$

File : marinedrugs-11-02917-s002-mod.mol

 32 36  0  0  0  0  0  0  0  0999 V2000
   -0.0187    1.5252    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7497   -0.5185    1.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1806    0.0204    1.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1533    1.5427    1.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4156    2.0614   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5011    2.1772    1.3933 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5650    1.2100    1.8014 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4274   -0.2248    2.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0478    2.9446    0.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7603    1.7219    1.8517 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1335    3.1531    1.6342 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2706    3.7910    0.5779 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9950    0.8953    2.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0917    1.9459    2.3590 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6483    3.1154    1.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2948    4.4356    1.8350 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8168    4.3128    1.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4671    5.5876    2.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9891    5.4648    2.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6395    6.7396    2.7215 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1597    6.5683    2.7397 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2701    7.9216    1.8230 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8134    5.5582    0.9137 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8948    3.8973    2.9495 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3279    1.9588    2.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3389   -0.4976    0.0190 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9657   -0.5395    2.4124 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3894   -0.6829    3.0640 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6044    0.1341    3.2948 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6603   -0.7504    1.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3157    0.0422    1.0493 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
  8 11  2  0
 11 12  1  0
 12 13  1  0
 13 10  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 12  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 17 24  1  0
 12 25  1  0
  5 26  1  0
  2 27  1  0
  4 28  1  0
 28  9  1  0
  9 29  1  0
 14 30  1  0
 29 30  1  0
  9 31  1  0
 14 32  1  0
M  END
>  <MOL_ID>
marinedrugs-11-02917-s002-mod

>  <DOI>
10.3390/md11082917

$$$$

File : marinedrugs-11-02917-s001.mol

 30 33  0  0  0  0  0  0  0  0999 V2000
   -3.7142   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7142   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9997   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2853   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2853   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9997   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5708   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8563   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8563   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5708    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1418   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1418    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8563    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6428   -0.5569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1277    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6428    0.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8563    1.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5708    1.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2853    1.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9997    1.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7142    1.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4287    1.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7142    0.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2729    2.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1418    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1418   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2853    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4287   -1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4997   -1.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2148   -2.1582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  4  9  1  0
  7 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 10  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 12  1  0
 16 17  1  1
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 17 24  1  6
 12 25  1  1
  8 26  1  1
  5 27  1  1
  2 28  1  1
  9 29  1  6
 29 30  2  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  29  30
M  SBL   1  1  32
M  SMT   1 CHO
M  SBV   1 32   -6.5412    5.6999
M  END
>  <MOL_ID>
marinedrugs-11-02917-s001

>  <DOI>
10.3390/md11082917

$$$$

File : marinedrugs-11-02917-s001-mod.mol

 30 33  0  0  0  0  0  0  0  0999 V2000
    0.1807    1.4749   -0.5904 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1967   -0.0503   -0.5601 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9556   -0.5762    0.6705 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3492    0.0000    0.6227 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    1.5542    0.7509 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5948    2.0630   -0.5127 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7495    1.8261    0.8690 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2201    0.8096    1.9641 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090   -0.4075    1.7501 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2855    3.1932    1.1769 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6894    0.6846    1.7543 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3815    2.0669    1.9362 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8259    3.1149    1.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5316   -0.1624    2.7178 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9756    0.2511    2.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8566    1.6873    1.7238 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7560    2.6487    2.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2030    2.1554    2.4365 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0838    3.0469    3.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5308    2.5536    3.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4116    3.4451    4.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9941    3.2917    5.5937 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8757    3.0302    3.9709 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6659    4.0440    1.8774 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2918    2.5841    3.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9313    1.3122    3.2701 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5118    2.0151    1.9904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1482   -0.5312   -0.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0893   -1.6240    1.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0626   -2.6196    2.0192 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  4  9  1  0
  7 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 10  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 12  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 17 24  1  0
 12 25  1  0
  8 26  1  0
  5 27  1  0
  2 28  1  0
  9 29  1  0
 29 30  2  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  29  30
M  SBL   1  1  32
M  SMT   1 CHO
M  SBV   1 32   -6.5412    5.6999
M  END
>  <MOL_ID>
marinedrugs-11-02917-s001-mod

>  <DOI>
10.3390/md11082917

$$$$

File : marinedrugs-11-02882-s005.mol

 19 18  0  0  0  0  0  0  0  0999 V2000
   -5.0013   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 13 17  1  1
  5 18  1  1
  4 19  1  1
 12 16  1  1
M  END
>  <MOL_ID>
marinedrugs-11-02882-s005

>  <DOI>
10.3390/md11082882

$$$$

File : marinedrugs-11-02882-s005-mod.mol

 19 18  0  0  0  0  0  0  0  0999 V2000
   -0.0184    1.5028    0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1234   -0.6744    0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1029   -2.1813    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9120   -2.7088    1.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7906   -4.2096    1.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3670   -4.7974    2.3696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2490   -6.2560    2.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8203   -6.8509    3.5634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7022   -8.3096    3.6250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2787   -8.8973    4.7438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1572  -10.3981    4.8071 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2643  -10.7775    5.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4216  -12.2752    5.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3850  -12.8068    4.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4380  -10.9534    3.5207 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2024  -10.1669    4.3388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4095   -2.1388    2.3977 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2466   -2.6399    0.1030 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 13 17  1  0
  5 18  1  0
  4 19  1  0
 12 16  1  0
M  END
>  <MOL_ID>
marinedrugs-11-02882-s005-mod

>  <DOI>
10.3390/md11082882

$$$$

File : marinedrugs-11-02882-s004.mol

 19 18  0  0  0  0  0  0  0  0999 V2000
   -5.0013   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 13 17  1  1
 12 16  1  6
  5 18  1  1
  4 19  1  1
M  END
>  <MOL_ID>
marinedrugs-11-02882-s004

>  <DOI>
10.3390/md11082882

$$$$

File : marinedrugs-11-02882-s004-mod.mol

 19 18  0  0  0  0  0  0  0  0999 V2000
   -0.0184    1.5028    0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1234   -0.6744    0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1029   -2.1813    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9120   -2.7088    1.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7906   -4.2096    1.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3670   -4.7974    2.3696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2490   -6.2560    2.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8203   -6.8509    3.5634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7022   -8.3096    3.6250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2787   -8.8973    4.7438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1572  -10.3981    4.8071 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2941  -10.7802    5.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4155  -12.2810    5.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2852  -12.9003    4.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0042  -10.9013    5.8422 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1411  -10.2770    4.0698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4095   -2.1388    2.3977 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2466   -2.6399    0.1030 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 13 17  1  0
 12 16  1  0
  5 18  1  0
  4 19  1  0
M  END
>  <MOL_ID>
marinedrugs-11-02882-s004-mod

>  <DOI>
10.3390/md11082882

$$$$

File : marinedrugs-11-02882-s003.mol

 19 18  0  0  0  0  0  0  0  0999 V2000
   -5.0013   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
  2 16  1  1
 12 18  1  1
 13 19  1  1
  3 17  1  6
M  END
>  <MOL_ID>
marinedrugs-11-02882-s003

>  <DOI>
10.3390/md11082882

$$$$

File : marinedrugs-11-02882-s003-mod.mol

 19 18  0  0  0  0  0  0  0  0999 V2000
   -0.0187    1.5258    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7421   -0.5109    1.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7625   -2.0177    1.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9272   -2.6692    1.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9470   -4.1317    1.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1287   -4.7927    1.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1479   -6.2054    1.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3296   -6.8664    1.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3494   -8.3288    1.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5141   -8.9803    1.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5345  -10.4872    1.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3575  -10.9795   -0.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2767  -12.4822   -0.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8761  -13.0588   -1.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6709   -0.4649   -1.1737 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0732   -0.0501    2.4172 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1979  -10.9811    1.0349 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8395  -10.4100   -1.2539 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
  2 16  1  0
 12 18  1  0
 13 19  1  0
  3 17  1  0
M  END
>  <MOL_ID>
marinedrugs-11-02882-s003-mod

>  <DOI>
10.3390/md11082882

$$$$

File : marinedrugs-11-02882-s002.mol

 19 18  0  0  0  0  0  0  0  0999 V2000
   -5.0013   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
  2 16  1  1
  3 17  1  1
 12 18  1  1
 13 19  1  1
M  END
>  <MOL_ID>
marinedrugs-11-02882-s002

>  <DOI>
10.3390/md11082882

$$$$

File : marinedrugs-11-02882-s002-mod.mol

 19 18  0  0  0  0  0  0  0  0999 V2000
   -0.0187    1.5258    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7421   -0.5109    1.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8700   -2.0108    1.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0719   -2.5832    1.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1961   -4.0389    1.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4156   -4.6196    1.2947 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5355   -6.0258    1.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7550   -6.6065    1.3252 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8792   -8.0623    1.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0811   -8.6346    1.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2090  -10.1345    1.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1954  -10.5114    0.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2309  -12.0103    0.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0009  -12.5555   -1.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6709   -0.4649   -1.1737 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0438    0.0763    1.2925 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9318  -10.7088    0.9984 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7792   -9.9173   -1.0560 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
  2 16  1  0
  3 17  1  0
 12 18  1  0
 13 19  1  0
M  END
>  <MOL_ID>
marinedrugs-11-02882-s002-mod

>  <DOI>
10.3390/md11082882

$$$$

File : marinedrugs-11-02799-s011.mol

 29 32  0  0  0  0  0  0  0  0999 V2000
   -1.5411    0.3434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1286   -0.3711    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3305   -0.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4628   -0.3711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0503    0.3434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7478    0.1343    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0820   -0.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2597   -0.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6722   -0.8721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8789   -0.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3305    0.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8890    0.4537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2597    0.6674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4664    0.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0503    1.1684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4664    1.7015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7119   -0.9545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0820   -1.7015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4628   -1.1961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6722   -1.6971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2555   -0.2887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1356   -0.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6718   -0.2918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4034    0.1620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5440    1.4599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0449    1.0755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9682    0.5538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2555    0.7559    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.5454   -0.7249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  3  7  1  0
  4  8  1  0
  8  9  1  0
 10  9  1  0
  3 11  1  0
 10 12  1  0
  8 13  1  0
 12 14  1  0
 13 14  1  0
  5 15  1  0
 14 11  1  0
 14 16  1  0
  2 17  1  0
  7 18  1  0
  4 19  1  0
 10  7  1  0
  9 20  1  0
  9 21  1  0
 22 10  1  0
 23  8  1  0
 24  5  1  0
 11 25  1  6
 11 26  1  1
 27  6  1  0
  1 28  2  0
 29  7  1  0
M  CHG  1  28   1
M  END
>  <MOL_ID>
marinedrugs-11-02799-s011

>  <DOI>
10.3390/md11082799

$$$$

File : marinedrugs-11-02799-s011-mod.mol

 29 32  0  0  0  0  0  0  0  0999 V2000
   -0.0168    1.3850    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9740   -0.6489   -0.8855 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3549   -0.0258   -0.6467 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2634    1.4848   -0.8791 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2129    2.0247    0.0014 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0454   -2.1519   -0.6209 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3589   -0.6530   -1.6153 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4420   -2.1582   -1.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -2.7755   -1.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5732   -0.4166   -2.3466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6827   -2.4759   -2.9317 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030   -0.4795   -2.9602 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6349   -1.0798   -3.2346 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2189    1.9518   -0.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3062   -0.8986   -4.6135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5997   -0.5230    0.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3614   -2.3272    0.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6682   -0.2178    0.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1817   -2.6197   -1.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8101   -2.3637    0.0431 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1061   -3.8554   -1.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3388   -0.1939   -1.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9278    1.7428   -2.2439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7044   -1.0055   -2.5976 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5346    0.6529   -2.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3764    2.8025    0.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1355    2.0537    0.0187 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.2408   -2.7372   -0.8332 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  3  7  1  0
  4  8  1  0
  8  9  1  0
 10  9  1  0
  3 11  1  0
 10 12  1  0
  8 13  1  0
 12 14  1  0
 13 14  1  0
  5 15  1  0
 14 11  1  0
 14 16  1  0
  2 17  1  0
  7 18  1  0
  4 19  1  0
 10  7  1  0
  9 20  1  0
  9 21  1  0
 22 10  1  0
 23  8  1  0
 24  5  1  0
 11 25  1  0
 11 26  1  0
 27  6  1  0
  1 28  2  0
 29  7  1  0
M  CHG  1  28   1
M  END
>  <MOL_ID>
marinedrugs-11-02799-s011-mod

>  <DOI>
10.3390/md11082799

$$$$

File : marinedrugs-11-02799-s010.mol

 29 32  0  0  0  0  0  0  0  0999 V2000
   -1.5411    0.3434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1286   -0.3711    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3305   -0.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4628   -0.3711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0503    0.3434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7478    0.1343    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0820   -0.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2597   -0.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6722   -0.8721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8789   -0.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3305    0.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8890    0.4537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2597    0.6674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4664    0.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0503    1.1684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4664    1.7015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7119   -0.9545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0820   -1.7015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4628   -1.1961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6722   -1.6971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2555   -0.2887    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1356   -0.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6718   -0.2918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4034    0.1620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5440    1.4599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0449    1.0755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9682    0.5538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2555    0.7559    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.5454   -0.7249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  3  7  1  0
  4  8  1  0
  8  9  1  0
 10  9  1  0
  3 11  1  0
 10 12  1  0
  8 13  1  0
 12 14  1  0
 13 14  1  0
  5 15  1  0
 14 11  1  0
 14 16  1  0
  2 17  1  0
  7 18  1  0
  4 19  1  0
 10  7  1  0
  9 20  1  0
  9 21  1  0
 22 10  1  0
 23  8  1  0
 24  5  1  0
 11 25  1  6
 11 26  1  1
 27  6  1  0
  1 28  2  0
 29  7  1  0
M  CHG  1  28   1
M  END
>  <MOL_ID>
marinedrugs-11-02799-s010

>  <DOI>
10.3390/md11082799

$$$$

File : marinedrugs-11-02799-s010-mod.mol

 29 32  0  0  0  0  0  0  0  0999 V2000
   -0.0168    1.3850    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9740   -0.6489   -0.8855 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3549   -0.0258   -0.6467 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2634    1.4848   -0.8791 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2129    2.0247    0.0014 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0454   -2.1519   -0.6209 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3589   -0.6530   -1.6153 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4420   -2.1582   -1.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -2.7755   -1.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5732   -0.4166   -2.3466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6827   -2.4759   -2.9317 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030   -0.4795   -2.9602 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6349   -1.0798   -3.2346 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2189    1.9518   -0.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3062   -0.8986   -4.6135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5997   -0.5230    0.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3614   -2.3272    0.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6682   -0.2178    0.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4118   -2.7632   -2.1799 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7228   -2.3150   -0.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1061   -3.8554   -1.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3388   -0.1939   -1.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9278    1.7428   -2.2439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7044   -1.0055   -2.5976 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5346    0.6529   -2.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3764    2.8025    0.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1355    2.0537    0.0187 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.2408   -2.7372   -0.8332 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  3  7  1  0
  4  8  1  0
  8  9  1  0
 10  9  1  0
  3 11  1  0
 10 12  1  0
  8 13  1  0
 12 14  1  0
 13 14  1  0
  5 15  1  0
 14 11  1  0
 14 16  1  0
  2 17  1  0
  7 18  1  0
  4 19  1  0
 10  7  1  0
  9 20  1  0
  9 21  1  0
 22 10  1  0
 23  8  1  0
 24  5  1  0
 11 25  1  0
 11 26  1  0
 27  6  1  0
  1 28  2  0
 29  7  1  0
M  CHG  1  28   1
M  END
>  <MOL_ID>
marinedrugs-11-02799-s010-mod

>  <DOI>
10.3390/md11082799

$$$$

File : marinedrugs-11-02799-s009.mol

 30 33  0  0  0  0  0  0  0  0999 V2000
   -1.6472    0.3434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2347   -0.3711    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4366   -0.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3566   -0.3711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0558    0.3434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8540    0.1343    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0241   -0.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1535   -0.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660   -0.8721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7728   -0.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4366    0.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7828    0.4537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1535    0.6674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3603    0.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0558    1.1684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3603    1.7015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8181   -0.9545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0241   -1.7015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3566   -1.1961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660   -1.6971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0294   -0.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5656   -0.2918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2972    0.1620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6502    1.4599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1511    1.0755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0744    0.5538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3617    0.7559    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.6515   -0.7249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3617   -0.8714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5648   -0.6579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  3  7  1  0
  4  8  1  0
  8  9  1  0
 10  9  1  0
  3 11  1  0
 10 12  1  0
  8 13  1  0
 12 14  1  0
 13 14  1  0
  5 15  1  0
 14 11  1  0
 14 16  1  0
  2 17  1  0
  7 18  1  0
  4 19  1  0
 10  7  1  0
  9 20  1  0
 21 10  1  0
 22  8  1  0
 23  5  1  0
 11 24  1  6
 11 25  1  1
 26  6  1  0
  1 27  2  0
 28  7  1  0
  9 29  1  0
 29 30  2  0
M  CHG  1  27   1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  29  30
M  SBL   1  1  32
M  SMT   1 CHO
M  SBV   1 32   -5.8671    6.2136
M  END
>  <MOL_ID>
marinedrugs-11-02799-s009

>  <DOI>
10.3390/md11082799

$$$$

File : marinedrugs-11-02799-s009-mod.mol

 30 33  0  0  0  0  0  0  0  0999 V2000
   -0.0168    1.3850    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9740   -0.6489   -0.8855 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3549   -0.0258   -0.6467 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2634    1.4848   -0.8791 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2129    2.0247    0.0014 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0454   -2.1519   -0.6209 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3589   -0.6530   -1.6153 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4420   -2.1582   -1.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -2.7755   -1.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5732   -0.4166   -2.3466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6827   -2.4759   -2.9317 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030   -0.4795   -2.9602 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6349   -1.0798   -3.2346 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2189    1.9518   -0.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3062   -0.8986   -4.6135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5997   -0.5230    0.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3614   -2.3272    0.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6682   -0.2178    0.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4118   -2.7632   -2.1799 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1061   -3.8554   -1.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3388   -0.1939   -1.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9278    1.7428   -2.2439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7044   -1.0055   -2.5976 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5346    0.6529   -2.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3764    2.8025    0.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1355    2.0537    0.0187 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.2408   -2.7372   -0.8332 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8302   -2.3749    0.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0929   -2.9817    0.8569 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  3  7  1  0
  4  8  1  0
  8  9  1  0
 10  9  1  0
  3 11  1  0
 10 12  1  0
  8 13  1  0
 12 14  1  0
 13 14  1  0
  5 15  1  0
 14 11  1  0
 14 16  1  0
  2 17  1  0
  7 18  1  0
  4 19  1  0
 10  7  1  0
  9 20  1  0
 21 10  1  0
 22  8  1  0
 23  5  1  0
 11 24  1  0
 11 25  1  0
 26  6  1  0
  1 27  2  0
 28  7  1  0
  9 29  1  0
 29 30  2  0
M  CHG  1  27   1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  29  30
M  SBL   1  1  32
M  SMT   1 CHO
M  SBV   1 32   -5.8671    6.2136
M  END
>  <MOL_ID>
marinedrugs-11-02799-s009-mod

>  <DOI>
10.3390/md11082799

$$$$

File : marinedrugs-11-02799-s008.mol

 29 31  0  0  0  0  0  0  0  0999 V2000
   -1.5411    0.3434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1286   -0.3711    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3305   -0.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4628   -0.3711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0503    0.3434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7478    0.1343    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0820   -0.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2597   -0.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6722   -0.8721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8789   -0.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3305    0.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8890    0.5775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2597    0.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4664    0.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0503    1.1684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4664    1.7015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7119   -0.9545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0820   -1.7015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4628   -1.1961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6722   -1.6971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2555   -0.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1356   -0.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6718   -0.2918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4034    0.1620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0449    1.0755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9682    0.5538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2555    0.7559    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.5454   -0.7249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5440    1.4599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  3  7  1  0
  4  8  1  0
  8  9  1  0
 10  9  1  0
  3 11  1  0
 10 12  1  0
  8 13  1  0
 12 14  1  0
  5 15  1  0
 14 11  1  0
 14 16  2  0
  2 17  1  0
  7 18  1  0
  4 19  1  0
 10  7  1  0
  9 20  1  0
  9 21  1  0
 22 10  1  0
 23  8  1  0
 24  5  1  0
 11 25  1  1
 26  6  1  0
  1 27  2  0
 28  7  1  0
 11 29  1  6
M  CHG  1  27   1
M  END
>  <MOL_ID>
marinedrugs-11-02799-s008

>  <DOI>
10.3390/md11082799

$$$$

File : marinedrugs-11-02799-s008-mod.mol

 29 31  0  0  0  0  0  0  0  0999 V2000
    0.9064    1.5638   -0.4532 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7810    0.1795   -0.4512 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3874   -0.5514    0.6776 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8207   -0.0457    0.8738 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8543    1.4765    0.9794 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1928    2.0344   -0.2205 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5799   -0.2808    1.9433 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4763   -0.7200    2.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6443   -0.6710    3.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1934   -1.0724    3.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4142   -2.0385    0.3470 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1243   -2.4855    2.7999 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6793   -1.7685    1.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2481   -2.9249    1.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3096    1.8243    1.8525 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2246   -4.1400    1.3675 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3139   -0.2708   -1.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5954    0.7850    2.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3923   -0.3308   -0.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0722   -1.4317    4.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7432    0.6702    4.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6137   -0.8713    4.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4454   -0.2412    2.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2061    1.9364    1.0274 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3803   -2.2712   -0.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6241    2.6740   -0.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    2.3577   -0.6619 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.7762   -0.6931    1.7473 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3828   -2.3472   -0.6028 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  3  7  1  0
  4  8  1  0
  8  9  1  0
 10  9  1  0
  3 11  1  0
 10 12  1  0
  8 13  1  0
 12 14  1  0
  5 15  1  0
 14 11  1  0
 14 16  2  0
  2 17  1  0
  7 18  1  0
  4 19  1  0
 10  7  1  0
  9 20  1  0
  9 21  1  0
 22 10  1  0
 23  8  1  0
 24  5  1  0
 11 25  1  0
 26  6  1  0
  1 27  2  0
 28  7  1  0
 11 29  1  0
M  CHG  1  27   1
M  END
>  <MOL_ID>
marinedrugs-11-02799-s008-mod

>  <DOI>
10.3390/md11082799

$$$$

File : marinedrugs-11-02799-s007.mol

 29 32  0  0  0  0  0  0  0  0999 V2000
   -1.5411    0.3434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1286   -0.3711    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3305   -0.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4628   -0.3711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0503    0.3434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7478    0.1343    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0820   -0.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2597   -0.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6722   -0.8721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8789   -0.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3305    0.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8890    0.4537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2597    0.6674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4664    0.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0503    1.1684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4664    1.7015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7119   -0.9545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0820   -1.7015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4628   -1.1961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6722   -1.6971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2555   -0.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1356   -0.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6718   -0.2918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4034    0.1620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0449    1.0755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9682    0.5538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2555    0.7559    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.5454   -0.7249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5440    1.4599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  3  7  1  0
  4  8  1  0
  8  9  1  0
 10  9  1  0
  3 11  1  0
 10 12  1  0
  8 13  1  0
 12 14  1  0
 13 14  1  0
  5 15  1  0
 14 11  1  0
 14 16  1  0
  2 17  1  0
  7 18  1  0
  4 19  1  0
 10  7  1  0
  9 20  1  0
  9 21  1  0
 22 10  1  0
 23  8  1  0
 24  5  1  0
 11 25  1  1
 26  6  1  0
  1 27  2  0
 28  7  1  0
 11 29  1  6
M  CHG  1  27   1
M  END
>  <MOL_ID>
marinedrugs-11-02799-s007

>  <DOI>
10.3390/md11082799

$$$$

File : marinedrugs-11-02799-s007-mod.mol

 29 32  0  0  0  0  0  0  0  0999 V2000
   -0.0168    1.3850    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9740   -0.6489   -0.8855 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3549   -0.0258   -0.6467 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2634    1.4848   -0.8791 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2129    2.0247    0.0014 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0454   -2.1519   -0.6209 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3589   -0.6530   -1.6153 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4420   -2.1582   -1.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -2.7755   -1.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5732   -0.4166   -2.3466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6827   -2.4759   -2.9317 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030   -0.4795   -2.9602 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6349   -1.0798   -3.2346 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2189    1.9518   -0.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3062   -0.8986   -4.6135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5997   -0.5230    0.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3614   -2.3272    0.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6682   -0.2178    0.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1817   -2.6197   -1.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8361   -2.3783    0.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1061   -3.8554   -1.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3388   -0.1939   -1.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9278    1.7428   -2.2439 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5346    0.6529   -2.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3764    2.8025    0.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1355    2.0537    0.0187 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.2408   -2.7372   -0.8332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7044   -1.0055   -2.5976 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  3  7  1  0
  4  8  1  0
  8  9  1  0
 10  9  1  0
  3 11  1  0
 10 12  1  0
  8 13  1  0
 12 14  1  0
 13 14  1  0
  5 15  1  0
 14 11  1  0
 14 16  1  0
  2 17  1  0
  7 18  1  0
  4 19  1  0
 10  7  1  0
  9 20  1  0
  9 21  1  0
 22 10  1  0
 23  8  1  0
 24  5  1  0
 11 25  1  0
 26  6  1  0
  1 27  2  0
 28  7  1  0
 11 29  1  0
M  CHG  1  27   1
M  END
>  <MOL_ID>
marinedrugs-11-02799-s007-mod

>  <DOI>
10.3390/md11082799

$$$$

File : marinedrugs-11-02799-s006.mol

 29 31  0  0  0  0  0  0  0  0999 V2000
   -1.5411    0.3434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1286   -0.3711    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3305   -0.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4628   -0.3711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0503    0.3434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7478    0.1343    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0820   -0.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2597   -0.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6722   -0.8721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8789   -0.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3305    0.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8890    0.5775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2597    0.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4664    0.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0503    1.1684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4664    1.7015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7119   -0.9545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0820   -1.7015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4628   -1.1961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6722   -1.6971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2555   -0.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1356   -0.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6718   -0.2918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4034    0.1620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0449    1.0755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9682    0.5538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2555    0.7559    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.5454   -0.7249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5440    1.4599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  3  7  1  0
  4  8  1  0
  8  9  1  0
 10  9  1  0
  3 11  1  0
 10 12  1  0
  8 13  1  0
 12 14  1  0
  5 15  1  0
 14 11  1  0
 14 16  2  0
  2 17  1  0
  7 18  1  0
  4 19  1  0
 10  7  1  0
  9 20  1  0
  9 21  1  0
 22 10  1  0
 23  8  1  0
 24  5  1  0
 11 25  1  1
 26  6  1  0
  1 27  2  0
 28  7  1  0
 11 29  1  6
M  CHG  1  27   1
M  END
>  <MOL_ID>
marinedrugs-11-02799-s006

>  <DOI>
10.3390/md11082799

$$$$

File : marinedrugs-11-02799-s006-mod.mol

 29 31  0  0  0  0  0  0  0  0999 V2000
    1.0929    1.5878   -0.5092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9600    0.1789   -0.5123 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4989   -0.5745    0.6785 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9064   -0.0835    0.9114 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9632    1.4420    1.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4407    1.9814   -0.2060 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6539   -0.3242    1.8945 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4629   -0.8215    2.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5975   -0.7262    3.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1690   -1.1844    3.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4449   -2.0852    0.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1940   -2.5097    2.7094 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7402   -1.8497    1.8865 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4112   -2.9956    1.5279 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4221    1.8229    1.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6717   -4.1252    1.3368 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4228   -0.2794   -1.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6067    0.7320    2.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5080   -0.3674   -0.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2069   -1.7283    4.2717 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6722    0.6551    4.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5495   -0.9451    3.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4351   -0.3140    2.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3842    1.8541    1.0713 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4239   -2.2399   -0.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9218    2.5591   -0.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1857    2.4353   -0.7533 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.7703   -0.6825    1.6689 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2902   -2.3682   -0.5353 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  3  7  1  0
  4  8  1  0
  8  9  1  0
 10  9  1  0
  3 11  1  0
 10 12  1  0
  8 13  1  0
 12 14  1  0
  5 15  1  0
 14 11  1  0
 14 16  2  0
  2 17  1  0
  7 18  1  0
  4 19  1  0
 10  7  1  0
  9 20  1  0
  9 21  1  0
 22 10  1  0
 23  8  1  0
 24  5  1  0
 11 25  1  0
 26  6  1  0
  1 27  2  0
 28  7  1  0
 11 29  1  0
M  CHG  1  27   1
M  END
>  <MOL_ID>
marinedrugs-11-02799-s006-mod

>  <DOI>
10.3390/md11082799

$$$$

File : marinedrugs-11-02799-s005.mol

 29 32  0  0  0  0  0  0  0  0999 V2000
   -1.5411    0.3434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1286   -0.3711    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3305   -0.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4628   -0.3711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0503    0.3434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7478    0.1343    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0820   -0.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2597   -0.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6722   -0.8721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8789   -0.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3305    0.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8890    0.4537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2597    0.6674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4664    0.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0503    1.1684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4664    1.7015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7119   -0.9545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0820   -1.7015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4628   -1.1961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6722   -1.6971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2555   -0.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1356   -0.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6718   -0.2918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4034    0.1620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5440    1.4599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0449    1.0755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9682    0.5538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2555    0.7559    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.5454   -0.7249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  3  7  1  0
  4  8  1  0
  8  9  1  0
 10  9  1  0
  3 11  1  0
 10 12  1  0
  8 13  1  0
 12 14  1  0
 13 14  1  0
  5 15  1  0
 14 11  1  0
 14 16  1  0
  2 17  1  0
  7 18  1  0
  4 19  1  0
 10  7  1  0
  9 20  1  0
  9 21  1  0
 22 10  1  0
 23  8  1  0
 24  5  1  0
 11 25  1  6
 11 26  1  1
 27  6  1  0
  1 28  2  0
 29  7  1  0
M  CHG  1  28   1
M  END
>  <MOL_ID>
marinedrugs-11-02799-s005

>  <DOI>
10.3390/md11082799

$$$$

File : marinedrugs-11-02799-s005-mod.mol

 29 32  0  0  0  0  0  0  0  0999 V2000
   -0.0168    1.3850    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9740   -0.6489   -0.8855 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3549   -0.0258   -0.6467 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2634    1.4848   -0.8791 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2129    2.0247    0.0014 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0454   -2.1519   -0.6209 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3589   -0.6530   -1.6153 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4420   -2.1582   -1.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -2.7755   -1.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5732   -0.4166   -2.3466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6827   -2.4759   -2.9317 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030   -0.4795   -2.9602 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6349   -1.0798   -3.2346 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2189    1.9518   -0.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3062   -0.8986   -4.6135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5997   -0.5230    0.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3614   -2.3272    0.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6682   -0.2178    0.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4118   -2.7632   -2.1799 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8361   -2.3783    0.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1061   -3.8554   -1.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3388   -0.1939   -1.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9278    1.7428   -2.2439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7044   -1.0055   -2.5976 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5346    0.6529   -2.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3764    2.8025    0.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1355    2.0537    0.0187 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.2408   -2.7372   -0.8332 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  3  7  1  0
  4  8  1  0
  8  9  1  0
 10  9  1  0
  3 11  1  0
 10 12  1  0
  8 13  1  0
 12 14  1  0
 13 14  1  0
  5 15  1  0
 14 11  1  0
 14 16  1  0
  2 17  1  0
  7 18  1  0
  4 19  1  0
 10  7  1  0
  9 20  1  0
  9 21  1  0
 22 10  1  0
 23  8  1  0
 24  5  1  0
 11 25  1  0
 11 26  1  0
 27  6  1  0
  1 28  2  0
 29  7  1  0
M  CHG  1  28   1
M  END
>  <MOL_ID>
marinedrugs-11-02799-s005-mod

>  <DOI>
10.3390/md11082799

$$$$

File : marinedrugs-11-02799-s004.mol

 30 32  0  0  0  0  0  0  0  0999 V2000
   -1.5138    0.3434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1013   -0.3711    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3032   -0.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4900   -0.3711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0775    0.3434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7206    0.1343    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1093   -0.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2869   -0.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6994   -0.8721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9061   -0.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3032    0.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9162    0.5775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2869    0.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4936    0.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0775    1.1684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4936    1.7015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6847   -0.9545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1093   -1.7015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4900   -1.1961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6994   -1.6971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1628   -0.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6990   -0.2918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4306    0.1620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0177    1.0755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9410    0.5538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2283    0.7559    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.5182   -0.7249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5168    1.4599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2283   -0.8567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6449   -0.2734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  3  7  1  0
  4  8  1  0
  8  9  1  0
 10  9  1  0
  3 11  1  0
 10 12  1  0
  8 13  1  0
 12 14  1  0
  5 15  1  0
 14 11  1  0
 14 16  2  0
  2 17  1  0
  7 18  1  0
  4 19  1  0
 10  7  1  0
  9 20  1  0
 21 10  1  0
 22  8  1  0
 23  5  1  0
 11 24  1  1
 25  6  1  0
  1 26  2  0
 27  7  1  0
 11 28  1  6
  9 29  1  0
 29 30  1  0
M  CHG  1  26   1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  29  30
M  SBL   1  1  31
M  SMT   1 CH2OH
M  SBV   1 31   -6.0211    4.8622
M  END
>  <MOL_ID>
marinedrugs-11-02799-s004

>  <DOI>
10.3390/md11082799

$$$$

File : marinedrugs-11-02799-s004-mod.mol

 30 32  0  0  0  0  0  0  0  0999 V2000
    0.3996    1.4917   -0.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3523    0.1034   -0.2265 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1231   -0.6093    0.8103 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5327   -0.0154    0.8744 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4857    1.5048    1.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6748    2.0334   -0.1175 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4360   -0.4309    2.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3508   -0.6596    1.9809 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6548   -0.6974    3.3338 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2187   -1.2050    3.2187 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2043   -2.0826    0.4265 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2381   -2.6099    2.8786 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6040   -1.6855    1.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3249   -3.0021    1.6090 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0102    1.8109    1.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5189   -4.1956    1.3922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1713   -0.3673   -0.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4008    0.6282    2.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0278   -0.2523   -0.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3745   -1.6414    4.1610 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7220   -1.0786    4.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2975   -0.1134    2.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8053    2.0461    0.9223 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0833   -2.2248   -0.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0082    2.7018   -0.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6653    2.2292   -0.3143 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.9020   -0.9333    2.0907 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0437   -2.4525   -0.3333 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7036    0.6514    4.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0594    1.0943    4.1315 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  3  7  1  0
  4  8  1  0
  8  9  1  0
 10  9  1  0
  3 11  1  0
 10 12  1  0
  8 13  1  0
 12 14  1  0
  5 15  1  0
 14 11  1  0
 14 16  2  0
  2 17  1  0
  7 18  1  0
  4 19  1  0
 10  7  1  0
  9 20  1  0
 21 10  1  0
 22  8  1  0
 23  5  1  0
 11 24  1  0
 25  6  1  0
  1 26  2  0
 27  7  1  0
 11 28  1  0
  9 29  1  0
 29 30  1  0
M  CHG  1  26   1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  29  30
M  SBL   1  1  31
M  SMT   1 CH2OH
M  SBV   1 31   -6.0211    4.8622
M  END
>  <MOL_ID>
marinedrugs-11-02799-s004-mod

>  <DOI>
10.3390/md11082799

$$$$

File : marinedrugs-11-02799-s003.mol

 29 33  0  0  0  0  0  0  0  0999 V2000
   -1.5138    0.3434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1013   -0.3711    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3032   -0.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4900   -0.3711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0775    0.3434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7206    0.1343    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1093   -0.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2869   -0.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6994   -0.8721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9061   -0.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3032    0.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9162    0.4537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2869    0.6674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4936    0.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0775    1.1684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4936    1.7015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6847   -0.9545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1093   -1.7015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4900   -1.1961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6994   -1.6971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1628   -0.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6990   -0.2918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4306    0.1620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0177    1.0755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9410    0.5538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2283    0.7559    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.5182   -0.7249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2283   -0.8567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6449   -0.2734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  3  7  1  0
  4  8  1  0
  8  9  1  0
 10  9  1  0
  3 11  1  0
 10 12  1  0
  8 13  1  0
 12 14  1  0
 13 14  1  0
  5 15  1  0
 14 11  1  0
 14 16  1  0
  2 17  1  0
  7 18  1  0
  4 19  1  0
 10  7  1  0
  9 20  1  0
 21 10  1  0
 22  8  1  0
 23  5  1  0
 11 24  1  1
 25  6  1  0
  1 26  2  0
 27  7  1  0
 11 15  1  6
  9 28  1  0
 28 29  1  0
M  CHG  1  26   1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  28  29
M  SBL   1  1  32
M  SMT   1 CH2OH
M  SBV   1 32   -5.4849    6.3060
M  END
>  <MOL_ID>
marinedrugs-11-02799-s003

>  <DOI>
10.3390/md11082799

$$$$

File : marinedrugs-11-02799-s003-mod.mol

 29 33  0  0  0  0  0  0  0  0999 V2000
   -0.0168    1.3851    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1058   -0.6815    0.6875 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4304   -0.0414    0.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2531    1.3649    0.8539 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2203    2.0262    0.0013 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0803   -2.1750    0.5056 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6096   -0.7321    0.8878 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5578   -2.2408    0.6292 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2704   -2.8020    1.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1460   -0.2547    2.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1908   -2.4133    2.6186 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5243   -0.5235    2.3040 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2948   -1.0147    2.8576 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5731    1.1287    2.1090 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2698   -0.7660    4.2646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6949   -0.5105   -0.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1504   -2.5744    0.9104 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5179   -0.0057   -0.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5628   -2.4862   -0.7786 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2546   -3.8885    1.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5462   -0.3269    0.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1813    1.9298    0.9398 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1897   -0.3926    2.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3952    2.8302   -0.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1350    2.0547    0.0187 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.1664   -2.4866   -0.8863 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7707   -2.9140    1.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7197   -4.3213    1.0319 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  3  7  1  0
  4  8  1  0
  8  9  1  0
 10  9  1  0
  3 11  1  0
 10 12  1  0
  8 13  1  0
 12 14  1  0
 13 14  1  0
  5 15  1  0
 14 11  1  0
 14 16  1  0
  2 17  1  0
  7 18  1  0
  4 19  1  0
 10  7  1  0
  9 20  1  0
 21 10  1  0
 22  8  1  0
 23  5  1  0
 11 24  1  0
 25  6  1  0
  1 26  2  0
 27  7  1  0
 11 15  1  0
  9 28  1  0
 28 29  1  0
M  CHG  1  26   1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  28  29
M  SBL   1  1  32
M  SMT   1 CH2OH
M  SBV   1 32   -5.4849    6.3060
M  END
>  <MOL_ID>
marinedrugs-11-02799-s003-mod

>  <DOI>
10.3390/md11082799

$$$$

File : marinedrugs-11-02799-s002.mol

 30 33  0  0  0  0  0  0  0  0999 V2000
   -1.5138    0.3434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1013   -0.3711    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3032   -0.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4900   -0.3711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0775    0.3434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7206    0.1343    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1093   -0.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2869   -0.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6994   -0.8721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9061   -0.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3032    0.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9162    0.4537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2869    0.6674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4936    0.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0775    1.1684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4936    1.7015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6847   -0.9545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1093   -1.7015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4900   -1.1961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6994   -1.6971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1628   -0.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6990   -0.2918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4306    0.1620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5168    1.4599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0177    1.0755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9410    0.5538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2283    0.7559    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.5182   -0.7249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2283   -0.8567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6449   -0.2734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  3  7  1  0
  4  8  1  0
  8  9  1  0
 10  9  1  0
  3 11  1  0
 10 12  1  0
  8 13  1  0
 12 14  1  0
 13 14  1  0
  5 15  1  0
 14 11  1  0
 14 16  1  0
  2 17  1  0
  7 18  1  0
  4 19  1  0
 10  7  1  0
  9 20  1  0
 21 10  1  0
 22  8  1  0
 23  5  1  0
 11 24  1  6
 11 25  1  1
 26  6  1  0
  1 27  2  0
 28  7  1  0
  9 29  1  0
 29 30  1  0
M  CHG  1  27   1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  29  30
M  SBL   1  1  32
M  SMT   1 CH2OH
M  SBV   1 32   -6.1449    5.7491
M  END
>  <MOL_ID>
marinedrugs-11-02799-s002

>  <DOI>
10.3390/md11082799

$$$$

File : marinedrugs-11-02799-s002-mod.mol

 30 33  0  0  0  0  0  0  0  0999 V2000
   -0.0168    1.3850    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9740   -0.6489   -0.8855 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3549   -0.0258   -0.6467 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2634    1.4848   -0.8791 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2129    2.0247    0.0014 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0454   -2.1519   -0.6209 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3589   -0.6530   -1.6153 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4420   -2.1582   -1.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -2.7755   -1.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5732   -0.4166   -2.3466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6827   -2.4759   -2.9317 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030   -0.4795   -2.9602 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6349   -1.0798   -3.2346 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5161    2.0971   -0.5661 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3062   -0.8986   -4.6135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5997   -0.5230    0.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3614   -2.3272    0.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6682   -0.2178    0.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4118   -2.7632   -2.1799 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1061   -3.8554   -1.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3388   -0.1939   -1.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0074    1.6816   -1.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7044   -1.0055   -2.5976 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5346    0.6529   -2.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3764    2.8025    0.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1355    2.0537    0.0187 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.2408   -2.7372   -0.8332 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8361   -2.3783    0.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9119   -3.7800    0.4066 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  3  7  1  0
  4  8  1  0
  8  9  1  0
 10  9  1  0
  3 11  1  0
 10 12  1  0
  8 13  1  0
 12 14  1  0
 13 14  1  0
  5 15  1  0
 14 11  1  0
 14 16  1  0
  2 17  1  0
  7 18  1  0
  4 19  1  0
 10  7  1  0
  9 20  1  0
 21 10  1  0
 22  8  1  0
 23  5  1  0
 11 24  1  0
 11 25  1  0
 26  6  1  0
  1 27  2  0
 28  7  1  0
  9 29  1  0
 29 30  1  0
M  CHG  1  27   1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  29  30
M  SBL   1  1  32
M  SMT   1 CH2OH
M  SBV   1 32   -6.1449    5.7491
M  END
>  <MOL_ID>
marinedrugs-11-02799-s002-mod

>  <DOI>
10.3390/md11082799

$$$$

File : marinedrugs-11-02799-s001.mol

 30 33  0  0  0  0  0  0  0  0999 V2000
   -1.5138    0.3434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1013   -0.3711    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3032   -0.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4900   -0.3711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0775    0.3434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7206    0.1343    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1093   -0.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2869   -0.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6994   -0.8721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9061   -0.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3032    0.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8998    0.4658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2869    0.6674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4936    0.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0775    1.1684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4936    1.7015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6847   -0.9545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1093   -1.7015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4900   -1.1961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6994   -1.6971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1628   -0.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6990   -0.2918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4306    0.1620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5168    1.4599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0177    1.0755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9410    0.5538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2283    0.7559    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.5182   -0.7249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2283   -0.8567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6449   -0.2734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  3  7  1  0
  4  8  1  0
  8  9  1  0
 10  9  1  0
  3 11  1  0
 10 12  1  0
  8 13  1  0
 12 14  1  0
 13 14  1  0
  5 15  1  0
 14 11  1  0
 14 16  1  0
  2 17  1  0
  7 18  1  0
  4 19  1  0
 10  7  1  0
  9 20  1  0
 21 10  1  0
 22  8  1  0
 23  5  1  0
 11 24  1  6
 11 25  1  1
 26  6  1  0
  1 27  2  0
 28  7  1  0
  9 29  1  0
 29 30  1  0
M  CHG  1  27   1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  29  30
M  SBL   1  1  32
M  SMT   1 CH2OH
M  SBV   1 32   -6.8006    6.4624
M  END
>  <MOL_ID>
marinedrugs-11-02799-s001

>  <DOI>
10.3390/md11082799

$$$$

File : marinedrugs-11-02799-s001-mod.mol

 30 33  0  0  0  0  0  0  0  0999 V2000
   -0.0168    1.3850    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9740   -0.6489   -0.8855 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3549   -0.0258   -0.6467 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2634    1.4848   -0.8791 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2129    2.0247    0.0014 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0454   -2.1519   -0.6209 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3589   -0.6530   -1.6153 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4420   -2.1582   -1.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -2.7755   -1.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5732   -0.4166   -2.3466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6827   -2.4759   -2.9317 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030   -0.4795   -2.9602 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6349   -1.0798   -3.2346 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2189    1.9518   -0.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3062   -0.8986   -4.6135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5997   -0.5230    0.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3614   -2.3272    0.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6682   -0.2178    0.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4118   -2.7632   -2.1799 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1061   -3.8554   -1.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3388   -0.1939   -1.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9278    1.7428   -2.2439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7044   -1.0055   -2.5976 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5346    0.6529   -2.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3764    2.8025    0.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1355    2.0537    0.0187 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.2408   -2.7372   -0.8332 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8361   -2.3783    0.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9119   -3.7800    0.4066 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  3  7  1  0
  4  8  1  0
  8  9  1  0
 10  9  1  0
  3 11  1  0
 10 12  1  0
  8 13  1  0
 12 14  1  0
 13 14  1  0
  5 15  1  0
 14 11  1  0
 14 16  1  0
  2 17  1  0
  7 18  1  0
  4 19  1  0
 10  7  1  0
  9 20  1  0
 21 10  1  0
 22  8  1  0
 23  5  1  0
 11 24  1  0
 11 25  1  0
 26  6  1  0
  1 27  2  0
 28  7  1  0
  9 29  1  0
 29 30  1  0
M  CHG  1  27   1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  29  30
M  SBL   1  1  32
M  SMT   1 CH2OH
M  SBV   1 32   -6.8006    6.4624
M  END
>  <MOL_ID>
marinedrugs-11-02799-s001-mod

>  <DOI>
10.3390/md11082799

$$$$

File : marinedrugs-11-02769-s005.mol

 43 46  0  0  0  0  0  0  0  0999 V2000
   -1.0717   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -3.9188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -4.7438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -3.9188    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -2.2688    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -2.2688    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0840    0.3771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    1.4438    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -0.2062    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    3.9188    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    4.7438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    3.9188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  2  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  6 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 12 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 17 19  1  0
 18 20  1  0
 15 21  1  0
 21 22  1  0
 22 23  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 24 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 25  1  0
 27 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 28  1  0
 30 37  1  0
 29 38  1  0
 32 39  1  0
 31 40  1  0
 33 41  1  0
 34 42  1  0
 35 43  1  0
M  END
>  <MOL_ID>
marinedrugs-11-02769-s005

>  <DOI>
10.3390/md11082769

$$$$

File : marinedrugs-11-02769-s005-mod.mol

 43 46  0  0  0  0  0  0  0  0999 V2000
    1.4877    1.7280    0.4122 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6341    0.3501    0.4307 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3301   -0.3946   -0.7044 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8818    0.2450   -1.8498 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7377    1.6213   -1.8618 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0402    2.3607   -0.7325 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0747   -0.2732    1.5564 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4728   -1.7471   -0.6907 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4679   -0.7628   -3.3954 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.1267    2.4928   -3.4248 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.8818    3.8593   -0.7503 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1300    4.4070    0.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3947    4.8423    0.9847 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100    4.7502   -0.2660 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0921    4.4787    1.5417 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3145    4.9809    2.8105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5801    5.4134    3.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6242    5.3463    2.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8001    5.9079    4.4204 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8683    5.7692    2.6066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2852    4.0089    1.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1790    4.1828    2.2513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5193    3.7657    1.9835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3461    3.8916   -0.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2853    4.0055    0.8352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3033    3.0056    1.9625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7034    3.6289    3.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3699    3.9930    3.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3278    4.8099   -1.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2559    5.8460   -1.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1953    5.9558   -0.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2083    5.0355    0.8114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4896    3.8407    4.3148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9389    4.4140    5.4504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5951    4.7746    5.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8147    4.5648    4.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2411    6.7497   -2.2519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4038    4.6988   -2.2022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4902    5.1862    2.1934 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -8.4585    7.3627   -0.2515 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -8.3154    3.3489    4.2941 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -6.7103    4.6235    6.5508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0502    5.3374    6.5736 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  2  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  6 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 12 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 17 19  1  0
 18 20  1  0
 15 21  1  0
 21 22  1  0
 22 23  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 24 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 25  1  0
 27 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 28  1  0
 30 37  1  0
 29 38  1  0
 32 39  1  0
 31 40  1  0
 33 41  1  0
 34 42  1  0
 35 43  1  0
M  END
>  <MOL_ID>
marinedrugs-11-02769-s005-mod

>  <DOI>
10.3390/md11082769

$$$$

File : marinedrugs-11-02769-s004.mol

 23 24  0  0  0  0  0  0  0  0999 V2000
    0.3572   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -2.6813    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.3695   -0.8604    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.2062    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    1.0313    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3695    2.8521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  2  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  6 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 14 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 20 21  1  0
 18 22  1  0
 19 23  1  0
M  END
>  <MOL_ID>
marinedrugs-11-02769-s004

>  <DOI>
10.3390/md11082769

$$$$

File : marinedrugs-11-02769-s004-mod.mol

 23 24  0  0  0  0  0  0  0  0999 V2000
   -0.0167    1.3814    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2177   -0.6808   -0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4054    0.0339   -0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3797    1.4177   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1708    2.0894    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1657   -0.7013    0.0099 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2406   -2.0407   -0.0203 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0600   -0.8814   -0.0410 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.0006    2.3918   -0.0228 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.1479    3.5962    0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2064    4.0519    0.0255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3409    5.4745    0.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8026    5.8408    0.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1806    7.1712    0.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8623    8.5269    0.0551 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7631    4.8462    0.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1076    5.1808    0.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4889    6.5188    0.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5220    7.5120    0.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0353    9.3319    0.0966 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -5.0530    4.2030    0.0605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8076    6.8515    0.0918 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  2  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  6 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 14 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 20 21  1  0
 18 22  1  0
 19 23  1  0
M  END
>  <MOL_ID>
marinedrugs-11-02769-s004-mod

>  <DOI>
10.3390/md11082769

$$$$

File : marinedrugs-11-02769-s003.mol

 22 23  0  0  0  0  0  0  0  0999 V2000
   -0.0656   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0656   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6489   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3634   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3634   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6489   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7800   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6489   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0779   -2.0625    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.9468   -0.2416    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.6489    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0656    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7800    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7800   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0656    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7800    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4945    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4945    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4945   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7800    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6489    2.0625    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0779    2.2334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  2  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  6 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 12 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 14 19  1  0
 16 20  1  0
 15 21  1  0
 17 22  1  0
M  END
>  <MOL_ID>
marinedrugs-11-02769-s003

>  <DOI>
10.3390/md11082769

$$$$

File : marinedrugs-11-02769-s003-mod.mol

 22 23  0  0  0  0  0  0  0  0999 V2000
    2.5425    4.4775   -1.8387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8101    5.4472   -2.7919 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9709    6.5500   -2.9133 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8698    6.6745   -2.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6081    5.7027   -1.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4434    4.6066   -1.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8917    5.3211   -3.6069 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2302    7.5042   -3.8472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2735    8.1721   -2.2410 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8939    5.8735    0.0058 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.1544    3.5508    0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5244    4.0716    1.3904 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8418    4.3732    1.6796 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9051    4.1809    0.6291 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5438    4.2523    2.3495 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8829    4.7312    3.6052 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2104    5.0292    3.8975 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1864    4.8513    2.9305 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1912    4.4215    1.2035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0797    4.9099    4.5494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2588    3.8464    1.9473 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.5481    5.4998    5.1279 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  2  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  6 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 12 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 14 19  1  0
 16 20  1  0
 15 21  1  0
 17 22  1  0
M  END
>  <MOL_ID>
marinedrugs-11-02769-s003-mod

>  <DOI>
10.3390/md11082769

$$$$

File : marinedrugs-11-02769-s002.mol

 12 12  0  0  0  0  0  0  0  0999 V2000
   -0.7145    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.0313    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.2978    0.7896    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  6  7  1  0
  2  8  1  0
  3  9  1  0
  4 10  1  0
  5 11  1  0
  7 12  2  0
M  END
>  <MOL_ID>
marinedrugs-11-02769-s002

>  <DOI>
10.3390/md11082769

$$$$

File : marinedrugs-11-02769-s002-mod.mol

 12 12  0  0  0  0  0  0  0  0999 V2000
   -0.0166    1.3758    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2186   -0.6863   -0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4156    0.0191   -0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4071    1.3978   -0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1886    2.0894    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1752    3.5573    0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1668   -0.6995    0.0094 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2331   -2.0438   -0.0198 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0603   -0.9140   -0.0388 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.0383    2.3544   -0.0221 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.2201    4.1734    0.0019 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  6  7  1  0
  2  8  1  0
  3  9  1  0
  4 10  1  0
  5 11  1  0
  7 12  2  0
M  END
>  <MOL_ID>
marinedrugs-11-02769-s002-mod

>  <DOI>
10.3390/md11082769

$$$$

File : marinedrugs-11-02741-s003.mol

 34 36  0  0  0  0  0  0  0  0999 V2000
   -3.2139    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2139    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4995   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7850    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7850    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4995    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0004   -0.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5154    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0004    1.2862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0565   -0.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2784   -0.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2223   -0.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2223    1.2862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2784    2.2301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0565    2.2301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4995    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4995   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7850   -0.6188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7850    1.8562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9368    1.6987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3560   -1.7071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6398   -1.5760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2139   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7850   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4129    2.0007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8618    2.8135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8659    2.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2139   -0.8456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6398    2.8135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0705   -2.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7850   -1.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4995   -2.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2139   -1.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0705   -2.9446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15  9  1  0
  6 16  2  0
  3 17  1  1
  4 18  1  1
  5 19  1  1
 13 20  1  1
 10 21  1  1
 10 22  1  0
 17 23  1  0
 17 24  1  0
  9 25  1  6
 14 26  1  6
 14 27  1  0
  7 28  1  6
 15 29  1  6
 21 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 30 34  2  0
M  END
>  <MOL_ID>
marinedrugs-11-02741-s003

>  <DOI>
10.3390/md11082741

$$$$

File : marinedrugs-11-02741-s003-mod.mol

 34 36  0  0  0  0  0  0  0  0999 V2000
   -0.1414    0.2197    0.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9052   -0.6943    0.8325 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9480   -1.0185   -0.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7462    0.2066   -0.6921 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8158    1.3352   -1.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6098    1.4492   -0.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4219   -0.2856   -1.9874 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1677   -0.3336   -2.7815 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4447    0.8981   -2.5653 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1061    1.1020   -2.4608 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3691    0.8583   -3.9490 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4357    1.2639   -5.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2263    2.3410   -5.3857 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8825    1.7000   -5.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9612    1.7465   -3.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2371    2.6381    0.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9170   -2.0629    0.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4805    0.5306    0.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2233    2.3453   -1.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4511    3.5595   -4.6655 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8665    2.3651   -1.9322 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6201    0.8261   -2.6164 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4851   -1.5637    1.6630 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1722   -3.3802    0.5588 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4366    0.4431   -2.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8101    0.3869   -5.5849 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9520    2.4425   -6.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0356   -1.1630   -1.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3426    1.2901   -4.1801 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5583    3.3875   -2.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3909    4.7775   -1.9014 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2852    5.7485   -2.6749 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1153    7.1596   -2.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3151    3.1935   -3.3809 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15  9  1  0
  6 16  2  0
  3 17  1  0
  4 18  1  0
  5 19  1  0
 13 20  1  0
 10 21  1  0
 10 22  1  0
 17 23  1  0
 17 24  1  0
  9 25  1  0
 14 26  1  0
 14 27  1  0
  7 28  1  0
 15 29  1  0
 21 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 30 34  2  0
M  END
>  <MOL_ID>
marinedrugs-11-02741-s003-mod

>  <DOI>
10.3390/md11082741

$$$$

File : marinedrugs-11-02741-s002.mol

 38 40  0  0  0  0  0  0  0  0999 V2000
   -1.6425    1.3855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6425    0.5605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9280    0.1480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2135    0.5605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2135    1.3855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9280    1.7980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7782    1.3855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1948    1.9688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3698    1.9688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9280   -0.6770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5009    0.1480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8151    0.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8045   -0.5739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9134    0.8624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1658   -0.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7120   -0.6977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0824   -0.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9280   -1.4458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9280    0.9730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5009    0.9730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7886    0.3751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5751    1.1719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0427    2.6833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5114   -1.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3446   -1.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6073    2.6833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0824   -0.4354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3569    1.7980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9280    2.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0714    1.3855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7859    1.7980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0714    0.5605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6425   -1.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3569   -1.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0714   -1.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7859   -1.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6425   -2.6833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3616    1.9688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
 11  4  1  0
  7 12  1  0
 11 13  1  0
 11 14  1  0
 14 12  1  0
 12 15  1  0
 15 16  1  0
 13 16  1  0
 13 17  1  0
 13 18  1  1
  4 19  1  1
  5 20  1  1
 12 21  1  1
  7 22  1  1
  9 23  1  1
  3 10  1  1
 10 24  1  0
 10 25  1  0
  8 26  1  6
 11 27  1  6
  1 28  1  6
  6 29  2  0
 28 30  1  0
 30 31  1  0
 30 32  2  0
 18 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 33 37  2  0
  7 38  1  0
M  END
>  <MOL_ID>
marinedrugs-11-02741-s002

>  <DOI>
10.3390/md11082741

$$$$

File : marinedrugs-11-02741-s002-mod.mol

 38 40  0  0  0  0  0  0  0  0999 V2000
    0.9119    2.2921   -0.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5599    0.8292   -0.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2074   -0.0742   -1.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7114    0.0375   -1.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1801    1.5097   -1.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4199    2.3897   -0.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4637    1.2809   -3.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0737    1.7132   -3.8074 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1111    2.1032   -2.6724 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7796   -1.5067   -0.7722 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5096   -0.7028   -2.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5936   -0.2078   -2.9849 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0287   -1.7893   -3.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8996   -0.7115   -1.8588 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3109   -1.1533   -4.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2301   -2.1929   -3.9527 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8388   -1.3539   -3.9176 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6372   -2.9538   -2.2593 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0702   -0.3057   -0.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2352    1.5582   -0.9695 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6693   -0.3552   -2.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8392    2.0641   -2.1773 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1796    3.5284   -2.5501 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3970   -1.8973    0.5721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7456   -1.5734   -0.6715 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4981    0.8462   -4.7557 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5030    0.1051   -2.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3727    2.7466   -1.5975 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0548    3.1919    0.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0506    4.0463   -1.6908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5161    4.5918   -2.9763 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2149    4.7789   -0.7442 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2800   -4.0627   -2.9260 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7688   -5.2633   -2.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660   -6.4274   -3.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0470   -7.6463   -2.3787 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3684   -4.0984   -4.1304 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4743    1.6229   -4.4288 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
 11  4  1  0
  7 12  1  0
 11 13  1  0
 11 14  1  0
 14 12  1  0
 12 15  1  0
 15 16  1  0
 13 16  1  0
 13 17  1  0
 13 18  1  0
  4 19  1  0
  5 20  1  0
 12 21  1  0
  7 22  1  0
  9 23  1  0
  3 10  1  0
 10 24  1  0
 10 25  1  0
  8 26  1  0
 11 27  1  0
  1 28  1  0
  6 29  2  0
 28 30  1  0
 30 31  1  0
 30 32  2  0
 18 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 33 37  2  0
  7 38  1  0
M  END
>  <MOL_ID>
marinedrugs-11-02741-s002-mod

>  <DOI>
10.3390/md11082741

$$$$

File : marinedrugs-11-02741-s001.mol

 33 35  0  0  0  0  0  0  0  0999 V2000
   -3.0124    0.3469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0124   -0.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2980   -0.8906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5835   -0.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5835    0.3469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2980    0.7594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7989   -0.7330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3139   -0.0656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7989    0.6019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1450   -1.6769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4799   -1.6769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4238   -0.7330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4238    0.6019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4799    1.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1450    1.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2980    1.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2980   -1.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5835   -1.3031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5835    1.1719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4383   -2.2603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0124   -2.1281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5835   -2.1281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7269    0.7594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2114    1.3164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0633    2.1291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0674    2.2603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0124   -1.5299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1374    1.0152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7269    0.6749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0069   -2.2398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7214   -1.0023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7214   -1.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4359   -2.2398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15  9  1  0
  6 16  2  0
  3 17  1  1
  4 18  1  1
  5 19  1  1
 10 20  1  0
 17 21  1  0
 17 22  1  0
  1 23  1  6
  9 24  1  6
 14 25  1  6
 14 26  1  0
  7 27  1  6
 28 29  1  0
 13 28  1  0
 10 30  1  1
 30 32  1  0
 31 32  2  0
 32 33  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  28  29
M  SBL   1  1  31
M  SMT   1 OMe
M  SBV   1 31   -6.8520    6.0608
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  4  30  31  32  33
M  SBL   2  1  32
M  SMT   2 OAc
M  SBV   2 32   -7.7175    5.0846
M  END
>  <MOL_ID>
marinedrugs-11-02741-s001

>  <DOI>
10.3390/md11082741

$$$$

File : marinedrugs-11-02741-s001-mod.mol

 33 35  0  0  0  0  0  0  0  0999 V2000
   -0.0230    1.5413    0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0165    0.0090    0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8129   -0.4989    1.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2628   -0.0767    1.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4199    1.4563    0.9487 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4048    2.0226   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8930   -0.5426   -0.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7623    0.4612   -0.7466 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8209    1.5188    0.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4987   -1.9346   -0.2681 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0391   -1.7976   -0.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4914   -1.6124    1.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6128   -0.5897    1.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1847    0.8039    0.9133 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7665    1.0621    1.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7639    2.9448   -0.8588 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2273    0.0552    2.4817 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8253   -0.4440    1.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4030    1.9572    1.9167 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1225   -2.6124   -1.5872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2205   -0.4165    2.6307 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0524   -0.4482    3.6678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5506    1.9145   -0.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0593    2.4963   -0.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2600    0.9459   -0.5067 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1198    1.8210    1.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0670   -0.5827   -0.9266 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1653   -0.5472    2.6161 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2446   -1.4605    2.8234 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0068   -2.7243    0.8467 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2273   -4.4181    0.1220 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4521   -3.9870    0.9425 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9853   -4.8668    2.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15  9  1  0
  6 16  2  0
  3 17  1  0
  4 18  1  0
  5 19  1  0
 10 20  1  0
 17 21  1  0
 17 22  1  0
  1 23  1  0
  9 24  1  0
 14 25  1  0
 14 26  1  0
  7 27  1  0
 28 29  1  0
 13 28  1  0
 10 30  1  0
 30 32  1  0
 31 32  2  0
 32 33  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  28  29
M  SBL   1  1  31
M  SMT   1 OMe
M  SBV   1 31   -6.8520    6.0608
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  4  30  31  32  33
M  SBL   2  1  32
M  SMT   2 OAc
M  SBV   2 32   -7.7175    5.0846
M  END
>  <MOL_ID>
marinedrugs-11-02741-s001-mod

>  <DOI>
10.3390/md11082741

$$$$

File : marinedrugs-11-02713-s003.mol

 36 38  0  0  0  0  0  0  0  0999 V2000
    1.7428    2.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7428    1.9240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4573    1.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1718    1.9240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1718    2.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4573    3.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0283    1.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0283    0.6865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5185    0.0677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2330   -0.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1959   -0.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1959   -1.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5185   -1.5823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2330   -1.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9104    0.0677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6249   -0.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6249   -1.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9104   -1.5823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3139    1.9240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1959    0.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3874    1.0636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4938    0.6511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4499   -0.3448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9104   -2.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1959   -1.9948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9475   -1.5823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6619   -1.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9475   -2.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6619   -1.9948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3874   -2.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1959   -3.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   -2.5781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7428   -2.1185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4573   -1.7060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1718   -2.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4573   -0.8810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  2  7  1  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 11 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 12  1  0
  7 19  2  0
 11 20  1  1
 20 21  1  0
 15 22  1  1
 16 23  1  1
 18 24  1  1
 12 25  1  6
 14 26  1  6
 26 27  1  0
 26 28  1  0
 26 29  1  0
 25 30  1  0
 30 31  1  0
 30 32  2  0
 33 34  1  0
 34 35  1  0
 34 36  2  0
 18 33  1  0
M  END
>  <MOL_ID>
marinedrugs-11-02713-s003

>  <DOI>
10.3390/md11082713

$$$$

File : marinedrugs-11-02713-s003-mod.mol

 36 38  0  0  0  0  0  0  0  0999 V2000
   -2.4645    1.1153    2.7491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9142   -0.0536    2.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5352   -0.1393    2.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2739    0.9298    2.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2781    2.0852    2.8664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6438    2.1769    3.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7868   -1.1947    1.8753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2526   -2.3211    1.3648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1699   -3.4017    1.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3239   -4.3001    2.2705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6264   -4.1913   -0.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7178   -5.3202    0.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5238   -6.3625    1.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6991   -5.7132    1.8322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8435   -3.2163   -1.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2421   -3.9529   -2.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2849   -5.0314   -1.7087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0765   -6.0288   -0.8651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9860   -1.1174    2.0524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7933   -4.7782   -0.9406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7312   -3.7436   -1.2436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7232   -2.1924   -1.4986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2861   -4.5636   -2.9860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1722   -6.6622   -1.7249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6771   -4.7759    1.1867 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0648   -6.5464    3.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2450   -5.8958    3.7864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4521   -7.9601    2.6237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9423   -6.6120    3.9441 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1613   -5.6532    1.7604 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3492   -5.1582    2.5445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0364   -6.8399    1.6480 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1837   -7.0691   -0.3868 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4502   -7.8025   -1.3153 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3927   -8.9003   -0.8940 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2652   -7.5824   -2.4888 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  2  7  1  0
  7  8  1  0
  9  8  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 11 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 12  1  0
  7 19  2  0
 11 20  1  0
 20 21  1  0
 15 22  1  0
 16 23  1  0
 18 24  1  0
 12 25  1  0
 14 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 25 30  1  0
 30 31  1  0
 30 32  2  0
 33 34  1  0
 34 35  1  0
 34 36  2  0
 18 33  1  0
M  END
>  <MOL_ID>
marinedrugs-11-02713-s003-mod

>  <DOI>
10.3390/md11082713

$$$$

File : marinedrugs-11-02713-s001.mol

 42 44  0  0  0  0  0  0  0  0999 V2000
    1.6080    2.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6080    2.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3225    1.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369    2.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369    2.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3225    3.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8935    1.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8935    0.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3837    0.2740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0982   -0.1385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3307   -0.1385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3307   -0.9635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3837   -1.3760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0982   -0.9635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0452    0.2740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7597   -0.1385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7597   -0.9635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0452   -1.3760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1791    2.1302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3307    0.6865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2526    1.2699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3307    1.8532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3307    2.6782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0452    1.4407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6286    0.8574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4536    0.8574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8661    1.5718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0369    0.2740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5847   -0.1385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0452   -2.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3307   -1.7885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3837   -2.2010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7432   -2.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1599   -3.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9671   -2.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3837   -3.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4577   -2.9155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7921   -2.7844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8127   -1.3760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5271   -0.9635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8127   -2.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5271   -1.7885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  2  7  1  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 11 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 12  1  0
  7 19  2  0
 11 20  1  1
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 15 25  1  1
 25 26  1  0
 26 27  1  0
 26 28  2  0
 16 29  1  1
 18 30  1  1
 12 31  1  6
 13 32  1  6
 31 33  1  0
 33 34  1  0
 32 35  1  0
 35 36  1  0
 33 37  2  0
 35 38  2  0
 14 39  1  6
 39 40  1  0
 39 41  1  0
 39 42  1  0
M  END
>  <MOL_ID>
marinedrugs-11-02713-s001

>  <DOI>
10.3390/md11082713

$$$$

File : marinedrugs-11-02713-s001-mod.mol

 42 44  0  0  0  0  0  0  0  0999 V2000
   -0.8599    1.5335    0.6683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7310    0.1489    0.5431 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5389   -0.4199    0.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6567    0.3883    0.4353 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5217    1.7597    0.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2663    2.3300    0.6759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9325   -0.7104    0.5346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8046   -2.0460    0.4136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0281   -2.8280    0.4130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3727   -3.2201    1.8443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8314   -4.0696   -0.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2858   -5.2259    0.3715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3218   -5.6775    1.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1918   -4.5081    1.8477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8446   -3.7036   -1.5745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5768   -4.9161   -2.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9669   -6.0303   -1.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9715   -6.4264   -0.5278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0359   -0.2128    0.6368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1706   -4.4745   -1.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7595   -3.3295   -1.7507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9455   -3.5181   -2.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6179   -2.3754   -3.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4741   -4.6041   -2.3157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4035   -2.6315   -2.3786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5351   -1.7844   -2.9532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0416   -0.6471   -3.8023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3473   -1.9339   -2.7897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8044   -5.3700   -3.0375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2614   -6.9146   -1.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0757   -4.8027    1.0534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6359   -6.2276    2.5595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3826   -5.7479    1.7076 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8062   -5.3631    2.5501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8435   -7.5258    2.8305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2645   -8.1365    4.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7117   -6.9072    1.6210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4947   -8.2046    2.0722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7168   -4.7726    3.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5590   -3.5819    3.7226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5795   -6.0363    3.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6149   -4.9516    4.1523 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  2  7  1  0
  7  8  1  0
  9  8  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 11 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 12  1  0
  7 19  2  0
 11 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 15 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 16 29  1  0
 18 30  1  0
 12 31  1  0
 13 32  1  0
 31 33  1  0
 33 34  1  0
 32 35  1  0
 35 36  1  0
 33 37  2  0
 35 38  2  0
 14 39  1  0
 39 40  1  0
 39 41  1  0
 39 42  1  0
M  END
>  <MOL_ID>
marinedrugs-11-02713-s001-mod

>  <DOI>
10.3390/md11082713

$$$$

File : marinedrugs-11-02695-s004.mol

 31 34  0  0  0  0  0  0  0  0999 V2000
    1.8003    0.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8003   -0.5267    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5148   -0.9392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2292   -0.5267    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2292    0.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5148    0.7108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0858    0.7108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3713    0.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3713   -0.5267    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.3431    0.7108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0576    0.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0576   -0.5267    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3431   -0.9392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7721    0.7108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4865    0.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4865   -0.5267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7721   -0.9392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5148   -1.7642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5585   -1.7361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7617   -1.9496    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.0858    1.5358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3713    1.1233    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2010   -0.9392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4865   -1.3517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0261    0.5118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0576    1.1233    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2011    1.9496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2011    1.1246    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3761    1.1246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0261    1.1246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2011    0.2996    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  2  0
  1  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  4  0
 13  9  4  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
  3 18  1  0
 17 19  1  0
 19 20  1  0
 13 20  4  0
  7 21  1  6
  8 22  1  1
 16 23  1  1
 17 24  1  1
  5 25  2  0
 11 26  1  1
 15 27  1  1
 27 28  1  0
 28 29  2  0
 28 30  2  0
 28 31  1  0
M  CHG  3   9   1  20   1  31  -1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  5  27  28  29  30  31
M  SBL   1  1  30
M  SMT   1 OSO3-
M  SBV   1 30   -8.0792    7.4565
M  END
>  <MOL_ID>
marinedrugs-11-02695-s004

>  <DOI>
10.3390/md11082695

$$$$

File : marinedrugs-11-02695-s004-mod.mol

 31 34  0  0  0  0  0  0  0  0999 V2000
    1.8003    0.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8003   -0.5267    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5148   -0.9392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2292   -0.5267    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2292    0.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5148    0.7108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0858    0.7108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3713    0.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3713   -0.5267    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.3431    0.7108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0576    0.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0576   -0.5267    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3431   -0.9392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7721    0.7108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4865    0.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4865   -0.5267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7721   -0.9392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5148   -1.7642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5585   -1.7361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7617   -1.9496    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.0858    1.5358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3713    1.1233    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2010   -0.9392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4865   -1.3517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0261    0.5118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0576    1.1233    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2011    1.9496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2011    1.1246    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3761    1.1246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0261    1.1246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2011    0.2996    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  2  0
  1  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  4  0
 13  9  4  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
  3 18  1  0
 17 19  1  0
 19 20  1  0
 13 20  4  0
  7 21  1  6
  8 22  1  1
 16 23  1  1
 17 24  1  1
  5 25  2  0
 11 26  1  1
 15 27  1  1
 27 28  1  0
 28 29  2  0
 28 30  2  0
 28 31  1  0
M  CHG  3   9   1  20   1  31  -1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  5  27  28  29  30  31
M  SBL   1  1  30
M  SMT   1 OSO3-
M  SBV   1 30   -8.0792    7.4565
M  END
>  <MOL_ID>
marinedrugs-11-02695-s004-mod

>  <DOI>
10.3390/md11082695

$$$$

File : marinedrugs-11-02695-s003.mol

 22 24  0  0  0  0  0  0  0  0999 V2000
   -1.0473    0.2404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0473   -0.5846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3328   -0.9971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3817   -0.5846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3817    0.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3328    0.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1663   -0.8396    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6512   -0.1721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1663    0.4953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1613   -1.8041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6592   -1.8904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948   -1.1367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3328    1.4779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0473    1.8904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7617    1.4779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7617    0.6529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4762    1.8904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3817    1.0654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7617   -0.9971    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4762   -0.1721    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.7917   -1.3502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4073   -1.8511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  3 10  1  0
 10 11  1  0
 11 12  1  0
  6 13  1  1
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
  5 18  1  1
  4 12  1  1
  2 19  2  0
  8 20  2  0
 12 21  1  0
 12 22  1  0
M  CHG  2  19   1  20   1
M  END
>  <MOL_ID>
marinedrugs-11-02695-s003

>  <DOI>
10.3390/md11082695

$$$$

File : marinedrugs-11-02695-s003-mod.mol

 22 24  0  0  0  0  0  0  0  0999 V2000
   -0.0167    1.3790    0.0096 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0889   -0.5832   -0.6068 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1344    0.1169   -1.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1831    1.6146   -1.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2585    2.0904    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9476   -0.0289   -2.7991 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8775    1.2265   -3.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7429    2.1969   -2.3890 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4653   -2.0046   -0.5907 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9968   -2.0602   -0.7720 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4387   -0.5827   -0.9201 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9502    1.8817    1.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1272    2.4406    2.4076 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5964    2.3391    3.6655 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6644    1.7983    3.8738 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8814    2.8374    4.6936 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2065    1.9202   -0.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9513   -0.7130    0.5382 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.9324    1.4672   -4.6314 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.4419   -0.4522   -1.9293 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9029   -0.0647    0.3282 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  3 10  1  0
 10 11  1  0
 11 12  1  0
  6 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
  5 18  1  0
  4 12  1  0
  2 19  2  0
  8 20  2  0
 12 21  1  0
 12 22  1  0
M  CHG  2  19   1  20   1
M  END
>  <MOL_ID>
marinedrugs-11-02695-s003-mod

>  <DOI>
10.3390/md11082695

$$$$

File : marinedrugs-11-02695-s002.mol

 35 40  0  0  0  0  0  0  0  0999 V2000
   -3.8728    0.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5475   -0.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7283   -0.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2343    0.4721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5597    1.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3789    1.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9138   -0.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1460   -0.3591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6520    0.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4665    0.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3315   -0.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4363   -0.5295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9304    0.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1159   -0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4363   -1.3545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1508   -1.7670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8653   -1.3545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0788   -0.5577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4486   -1.9379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2455   -1.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4590   -0.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8757   -0.3441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3315    0.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6520    1.1267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9304    0.9562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0810    1.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0810    2.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7914    2.0420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9600   -0.8059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1273   -0.8541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2781   -1.7670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9148   -0.8110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9600   -2.1369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2882    0.3703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6449   -0.2813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  3  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  4  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 18  1  0
 11 23  1  0
  9 24  1  0
 13 25  1  0
 23 26  1  0
 25 26  1  0
 24 26  1  0
 26 27  1  0
  6 28  1  0
  2 29  1  0
  7 30  2  0
 15 31  2  0
 11 32  1  0
 20 33  1  0
 22 34  2  0
 13 35  1  0
M  END
>  <MOL_ID>
marinedrugs-11-02695-s002

>  <DOI>
10.3390/md11082695

$$$$

File : marinedrugs-11-02695-s002-mod.mol

 35 40  0  0  0  0  0  0  0  0999 V2000
    0.2639    1.5311    0.4417 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2245    0.1480    0.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4190   -0.5793    0.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6385    0.0923    0.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6592    1.4611    0.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4807    2.1857    0.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3825   -2.0461    0.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6299   -2.7934   -0.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8341   -2.0846    0.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9303   -0.6555   -0.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5429   -4.2208    0.4082 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8309   -4.9793    0.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0214   -4.2542    0.7111 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1124   -2.8457    0.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7451   -6.3807    0.6237 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2049   -7.4939   -0.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2254   -8.7847    0.5410 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3472   -9.5185    0.5696 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1186   -9.1780    1.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1295  -10.3868    1.9303 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2888  -11.1406    1.9502 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4092  -10.6757    1.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4081   -4.1346    1.9352 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6941   -2.0914    1.9077 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8126   -4.1351    2.1216 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6391   -3.4011    2.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5430   -3.3012    4.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5212    3.5417    0.3265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9591   -0.5020    0.5508 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3813   -2.6447    0.6144 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1091   -6.6117    1.7517 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4182   -4.8978   -0.1564 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0267  -10.7989    2.5988 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4420  -11.3252    1.2544 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2257   -4.9739    0.4400 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  3  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  4  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 18  1  0
 11 23  1  0
  9 24  1  0
 13 25  1  0
 23 26  1  0
 25 26  1  0
 24 26  1  0
 26 27  1  0
  6 28  1  0
  2 29  1  0
  7 30  2  0
 15 31  2  0
 11 32  1  0
 20 33  1  0
 22 34  2  0
 13 35  1  0
M  END
>  <MOL_ID>
marinedrugs-11-02695-s002-mod

>  <DOI>
10.3390/md11082695

$$$$

File : marinedrugs-11-02695-s001.mol

 23 26  0  0  0  0  0  0  0  0999 V2000
   -1.7613    0.3411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3488   -0.3733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5507   -0.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2426   -0.3733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1699    0.3411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9680    0.1321    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0395   -0.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1382   -0.8787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4520   -0.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6587   -0.6652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6587    0.1598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2462    0.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0395    0.6652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5507    0.6608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5507    1.4858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2462    1.6993    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4520   -1.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1419    0.2216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7656   -0.7271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0352    0.5945    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.3476    0.8743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0352   -1.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4519   -0.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  3  8  1  0
  7  9  1  0
 10 11  1  0
 11 12  1  0
  7 13  1  0
 13 12  1  0
  3 14  1  0
 14 12  1  0
 14 15  1  0
 12 16  1  0
  9 17  1  0
 18  5  1  0
  8 19  1  0
  1 20  2  0
 14 21  1  1
  1  2  1  1
  3  2  1  1
  8 10  1  1
  9 10  1  1
  9 22  1  0
 22 23  1  0
M  CHG  2  16  -1  20   1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  22  23
M  SBL   1  1  25
M  SMT   1 CH2OH
M  SBV   1 25   -6.2306    5.9317
M  END
>  <MOL_ID>
marinedrugs-11-02695-s001

>  <DOI>
10.3390/md11082695

$$$$

File : marinedrugs-11-02695-s001-mod.mol

 23 26  0  0  0  0  0  0  0  0999 V2000
   -0.0820    1.5631    0.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3525    2.1250    0.0340 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3586    1.5016   -0.8303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3635   -0.0109   -0.5765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9564   -0.5597   -0.8273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0130    0.1788    0.0300 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3683   -0.6717   -1.5217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    2.0657   -0.5477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7661   -0.1170   -1.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7569    1.3916   -1.4879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3492    1.5987   -2.8441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0655    1.0572   -3.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0436   -0.3429   -2.8756 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0054    1.7546   -2.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0127    3.1588   -2.5650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7873    1.2668   -4.5495 O   0  5  0  0  0  0  0  0  0  0  0  0
   -5.7346   -0.7547   -2.0454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9164   -1.9505   -0.5012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1086    1.7983    0.8095 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9922    2.3014    0.0197 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.0207    1.3419   -2.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1059   -0.3699    0.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3298    0.2914    0.5864 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  3  8  1  0
  7  9  1  0
 10 11  1  0
 11 12  1  0
  7 13  1  0
 13 12  1  0
  3 14  1  0
 14 12  1  0
 14 15  1  0
 12 16  1  0
  9 17  1  0
 18  5  1  0
  8 19  1  0
  1 20  2  0
 14 21  1  0
  1  2  1  0
  3  2  1  0
  8 10  1  0
  9 10  1  0
  9 22  1  0
 22 23  1  0
M  CHG  2  16  -1  20   1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  22  23
M  SBL   1  1  25
M  SMT   1 CH2OH
M  SBV   1 25   -6.2306    5.9317
M  END
>  <MOL_ID>
marinedrugs-11-02695-s001-mod

>  <DOI>
10.3390/md11082695

$$$$

File : marinedrugs-11-02682-s004.mol

 33 38  0  0  0  0  0  0  0  0999 V2000
   -0.8545    2.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6795    2.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0920    1.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6795    0.9805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8545    0.9805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4420    1.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6328   -0.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3775   -0.9753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5525   -0.9749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2979   -0.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9656    0.2945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3472    0.2217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9608   -1.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0844    0.6067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5834    0.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1311    0.6349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7858   -1.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7473   -2.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6483   -1.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1311   -0.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1311   -1.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6483   -2.4094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9279   -0.8016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9279    0.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6424   -1.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3569   -0.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3569    0.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6424    0.4359    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0714   -1.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7858   -0.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7858    0.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0714    0.4359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6424   -2.0391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  7  1  0
  4 11  1  0
  7 12  2  0
  8 13  1  1
 10 15  1  0
 13 17  1  0
 13 18  1  0
  5 15  1  0
 10 14  1  6
 15 16  1  6
  9 19  1  0
 15 20  1  0
 20 21  1  0
 19 21  1  0
 19 22  2  0
 21 23  1  1
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 24  2  0
 26 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
 25 33  2  0
M  END
>  <MOL_ID>
marinedrugs-11-02682-s004

>  <DOI>
10.3390/md11072682

$$$$

File : marinedrugs-11-02682-s004-mod.mol

 33 38  0  0  0  0  0  0  0  0999 V2000
    0.6319    1.6707   -1.2593 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5679    0.2925   -1.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6871   -0.4869   -0.9840 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8930    0.1796   -0.7630 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9561    1.5768   -0.8384 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8308    2.3457   -1.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7572   -1.3653    0.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1912   -0.9259    0.5143 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1252    0.5365    0.3491 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1509    0.6610   -0.7464 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1220   -0.3474   -0.3858 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2714   -2.4374    0.5341 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6073   -1.2913    1.9405 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6018    0.4607   -1.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3950    1.9949   -0.7065 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7770    2.8152   -1.8125 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6051   -0.6971    2.9322 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6315   -2.8138    2.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7415    1.5269    0.9955 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6283    2.7222    0.6126 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1327    2.9110    0.8513 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7352    1.3327    1.6632 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3503    3.6820    2.0779 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8899    3.2047    3.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0130    4.8607    2.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2032    5.5927    3.2813 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6846    5.0211    4.4643 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0426    3.8283    4.3921 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8718    6.8141    3.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0219    7.4570    4.5402 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5132    6.8979    5.7054 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8496    5.6921    5.6778 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4356    5.2977    0.9656 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  7  1  0
  4 11  1  0
  7 12  2  0
  8 13  1  0
 10 15  1  0
 13 17  1  0
 13 18  1  0
  5 15  1  0
 10 14  1  0
 15 16  1  0
  9 19  1  0
 15 20  1  0
 20 21  1  0
 19 21  1  0
 19 22  2  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 24  2  0
 26 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
 25 33  2  0
M  END
>  <MOL_ID>
marinedrugs-11-02682-s004-mod

>  <DOI>
10.3390/md11072682

$$$$

File : marinedrugs-11-02682-s003.mol

 37 42  0  0  0  0  0  0  0  0999 V2000
   -1.1086    2.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9336    2.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3461    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9336    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1086    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6961    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9900   -0.2151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7347   -0.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9097   -0.9993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6551   -0.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3228    0.2701    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7045    0.1974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3181   -1.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4416    0.5824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9407    0.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2262    0.6105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5707    0.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1541    0.9803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2852   -0.0155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2852   -0.8405    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9996   -1.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7141   -0.8405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7141   -0.0155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9996    0.3970    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4286   -1.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1431   -0.8405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1431   -0.0155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4286    0.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9996   -2.0780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5707   -1.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0670   -0.1032    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3145   -1.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7271   -0.5989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1010   -2.3644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1431   -1.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9056   -2.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5707    1.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  7  1  0
  4 11  1  0
  7 12  2  0
  8 13  1  1
 10 14  1  1
 10 15  1  0
 15  5  1  6
 15 16  1  1
 17 18  1  1
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 19  2  0
 22 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 21 29  2  0
 20 30  1  0
 17 31  1  0
 30 32  1  1
 15 33  1  0
 30 33  1  6
 32 34  2  0
 32 31  1  0
 13 35  1  0
 13 36  1  0
 17 37  1  6
M  END
>  <MOL_ID>
marinedrugs-11-02682-s003

>  <DOI>
10.3390/md11072682

$$$$

File : marinedrugs-11-02682-s003-mod.mol

 37 42  0  0  0  0  0  0  0  0999 V2000
    0.0472    2.1846    1.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2175    0.8274    1.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7719   -0.0661    0.9182 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0418    0.3953    0.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3134    1.7574    0.6681 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3145    2.6479    0.9991 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5805   -1.3294   -0.6507 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0516   -1.1413   -0.9600 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3403    0.2678   -0.5854 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3434    0.5203    0.4696 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1628   -0.2858    0.0903 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8944   -2.2626   -1.0105 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8992   -2.1000   -0.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7212    0.2550    1.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7960    1.9569    0.4096 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3841    2.7667    1.4295 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2937    4.9490   -2.6541 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8691    5.6583   -3.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0574    5.5173   -1.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0518    4.9787   -0.5194 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7881    5.4380    0.7219 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6221    6.5383    1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6408    7.0365    0.3868 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8075    6.4883   -0.8419 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4307    7.0868    2.4949 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2422    8.1167    2.9179 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2451    8.6094    2.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4507    8.0808    0.8389 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8941    4.9602    1.3960 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2536    3.8836   -1.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9882    4.7158   -3.2877 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9860    4.1947   -2.5413 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0283    2.5690   -0.9732 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8965    3.9818   -3.0298 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5286   -3.5437   -0.4666 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3810   -1.8677   -0.4231 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.6281   -2.5454 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  7  1  0
  4 11  1  0
  7 12  2  0
  8 13  1  0
 10 14  1  0
 10 15  1  0
 15  5  1  0
 15 16  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 19  2  0
 22 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 21 29  2  0
 20 30  1  0
 17 31  1  0
 30 32  1  0
 15 33  1  0
 30 33  1  0
 32 34  2  0
 32 31  1  0
 13 35  1  0
 13 36  1  0
 17 37  1  0
M  END
>  <MOL_ID>
marinedrugs-11-02682-s003-mod

>  <DOI>
10.3390/md11072682

$$$$

File : marinedrugs-11-02682-s002.mol

 36 42  0  0  0  0  0  0  0  0999 V2000
   -1.1086    2.3722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9336    2.3722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3461    1.6577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9336    0.9432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1086    0.9432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6961    1.6577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9900   -0.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7347   -0.9919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9097   -0.9915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6551   -0.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3228    0.2778    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7045    0.2051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3181   -1.5753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4416    0.5901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9407    0.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2262    0.6182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5707    0.4047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5707    1.2297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2852   -0.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2852   -0.8328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9996   -1.2453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7141   -0.8328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7141   -0.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9996    0.4047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4286   -1.2453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1431   -0.8328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1431   -0.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4286    0.4047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9996   -2.0703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5707   -1.2453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0670   -0.0954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3145   -1.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7271   -0.5912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1010   -2.3567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1431   -1.5753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1045   -2.3722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  7  1  0
  4 11  1  0
  7 12  2  0
  8 13  1  1
 10 14  1  1
 10 15  1  0
 15  5  1  6
 15 16  1  1
 16 17  1  0
 17 18  1  1
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 19  2  0
 22 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 21 29  2  0
 20 30  1  0
 17 31  1  0
 30 32  1  1
 15 33  1  0
 30 33  1  6
 32 34  2  0
 32 31  1  0
 13 35  1  0
 13 36  1  0
M  END
>  <MOL_ID>
marinedrugs-11-02682-s002

>  <DOI>
10.3390/md11072682

$$$$

File : marinedrugs-11-02682-s002-mod.mol

 36 42  0  0  0  0  0  0  0  0999 V2000
   -0.0166    1.3761    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1882   -0.7224   -0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3711    0.0126   -0.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3413    1.4125   -0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1596    2.1195    0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5178   -1.4129   -0.4875 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9351   -1.0084   -0.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8564    0.4679    0.0387 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4915    0.6516    0.5399 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6894   -0.4295   -0.0892 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1883   -2.4456   -1.0318 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3817   -1.6817    1.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4482    0.5941    1.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7809    1.9126    0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8430    2.9634    0.9598 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9888    3.7758    1.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0669    4.3584    2.5149 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9250    4.9049    0.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0842    4.5505   -1.2270 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9739    5.4652   -2.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8228    6.8718   -1.8013 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7081    7.1528   -0.4222 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7416    6.1284    0.4672 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8032    7.9100   -2.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6755    9.2100   -2.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5623    9.4902   -0.9360 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5744    8.4779   -0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9943    5.1454   -3.3827 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4239    3.1531   -1.5074 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2068    2.9977    0.8099 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4726    2.7341   -0.4958 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1954    2.2710   -1.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5069    2.2023   -0.8374 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3620   -3.2009    0.9790 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8008   -1.2279    1.5076 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  7  1  0
  4 11  1  0
  7 12  2  0
  8 13  1  0
 10 14  1  0
 10 15  1  0
 15  5  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 19  2  0
 22 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 21 29  2  0
 20 30  1  0
 17 31  1  0
 30 32  1  0
 15 33  1  0
 30 33  1  0
 32 34  2  0
 32 31  1  0
 13 35  1  0
 13 36  1  0
M  END
>  <MOL_ID>
marinedrugs-11-02682-s002-mod

>  <DOI>
10.3390/md11072682

$$$$

File : marinedrugs-11-02667-s001.mol

 48 50  0  0  0  0  0  0  0  0999 V2000
   -7.4965   -1.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4965   -2.5870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7821   -2.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0676   -2.5870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0676   -1.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7821   -1.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2110   -2.9995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3531   -2.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3531   -1.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1946   -0.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3696   -0.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3531   -2.1745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3531   -0.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6387   -0.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9243   -0.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2098   -0.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4953   -0.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7809   -0.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0665   -0.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3520   -0.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3625   -0.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0769   -0.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7913   -0.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5058   -0.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2202   -0.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9347   -0.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6492   -0.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0676   -0.1121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6387    0.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7809    0.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7913   -1.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6492   -1.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3531   -0.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0676    0.1968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7821    0.6093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4965    0.1968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2110    0.6093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2110    1.4342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4965    1.8467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7821    1.4342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0840   -0.5177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9090   -0.5177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5685    2.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0676    1.8467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1036    1.6193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7233    1.9891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5202    2.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7338    2.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  2  7  1  1
  4  8  1  1
  5  9  1  1
  6 10  1  0
  6 11  1  0
  5 12  1  6
  4 12  1  6
  9 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 13 28  2  0
 14 29  1  0
 18 30  1  0
 23 31  1  0
 27 32  1  0
 33 27  1  1
 33 34  2  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 35  1  0
 36 41  1  0
 36 42  1  0
 40 43  1  1
 40 44  1  6
 38 45  1  1
 45 47  1  0
 46 47  2  0
 47 48  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  45  46  47  48
M  SBL   1  1  47
M  SMT   1 OAc
M  SBV   1 47   -8.8710    6.1834
M  END
>  <MOL_ID>
marinedrugs-11-02667-s001

>  <DOI>
10.3390/md11072667

$$$$

File : marinedrugs-11-02667-s001-mod.mol

 48 50  0  0  0  0  0  0  0  0999 V2000
    3.1159    0.5177   -0.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7365    0.2507   -0.9177 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8366    1.4543   -0.6381 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7876    1.7484    0.8531 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9079    1.2626    1.7597 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0139    0.3630    1.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8660    0.0662   -2.3288 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1494    3.0887    1.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3075    2.1609    2.9320 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6974   -1.0945    1.5536 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3478    0.7525    1.8528 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5903    0.6913    1.7821 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8855    3.4486    2.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2268    4.4741    3.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7574    5.6563    2.8022 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0985    6.6812    3.6846 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6296    7.8645    3.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9704    8.8882    4.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5022   10.0732    3.5948 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8423   11.0952    4.4748 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3753   12.2825    3.9879 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7146   13.3020    4.8657 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2491   14.4928    4.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5872   15.5087    5.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1242   16.7051    4.7615 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4578   17.7074    5.6245 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0003   18.9161    5.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0545    3.5942    1.2078 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0174    4.2938    4.7684 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7609    8.7079    5.5622 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4585   14.6732    2.8960 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2097   19.0965    3.6474 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3278   19.9001    5.9759 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8290   21.0169    5.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3303   22.1337    5.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8245   22.3041    4.8975 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2448   23.6043    5.5909 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4144   24.7651    5.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9381   24.5531    5.3799 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4307   23.2866    4.6731 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5498   21.1207    5.5412 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1744   22.3787    3.4099 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9973   22.9890    5.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4675   23.4794    3.2576 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8720   26.0092    5.6331 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2666   27.0559    3.7833 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7446   27.1206    4.8911 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1978   28.4489    5.4399 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  2  7  1  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
  6 11  1  0
  5 12  1  0
  4 12  1  0
  9 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 13 28  2  0
 14 29  1  0
 18 30  1  0
 23 31  1  0
 27 32  1  0
 33 27  1  0
 33 34  2  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 35  1  0
 36 41  1  0
 36 42  1  0
 40 43  1  0
 40 44  1  0
 38 45  1  0
 45 47  1  0
 46 47  2  0
 47 48  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  45  46  47  48
M  SBL   1  1  47
M  SMT   1 OAc
M  SBV   1 47   -8.8710    6.1834
M  END
>  <MOL_ID>
marinedrugs-11-02667-s001-mod

>  <DOI>
10.3390/md11072667

$$$$

File : marinedrugs-11-02655-s002.mol

 25 27  0  0  0  0  0  0  0  0999 V2000
   -5.0013    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  5  9  1  0
 10 11  1  0
 11 12  2  0
 12  9  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 11  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 16 23  2  0
 13 24  2  0
 21 25  2  0
M  END
>  <MOL_ID>
marinedrugs-11-02655-s002

>  <DOI>
10.3390/md11072655

$$$$

File : marinedrugs-11-02655-s002-mod.mol

 25 27  0  0  0  0  0  0  0  0999 V2000
    0.2322    1.2144   -1.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2046   -0.1395   -0.9194 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2919   -0.7508   -0.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4305   -0.0081   -0.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4566    1.3625   -0.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3508    1.9672   -0.9360 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6446   -0.3294    0.5318 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4397    0.7702    0.6036 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7812    1.8484    0.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5453    2.3947    0.0927 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6233    3.4558    0.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2901    3.2180   -0.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8086    2.6161    0.4898 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2854    3.9548    0.9622 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4038    5.0372    0.5501 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1396    4.8263    0.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3703    3.9392    2.4897 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9738    5.2568    2.9804 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0587    5.2412    4.5080 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6366    6.5028    4.9778 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8117    6.7194    6.3241 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3541    7.9033    6.7651 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4269    5.7671   -0.1513 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5961    1.6937    0.4653 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4637    5.8024    7.1825 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  5  9  1  0
 10 11  1  0
 11 12  2  0
 12  9  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 11  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 16 23  2  0
 13 24  2  0
 21 25  2  0
M  END
>  <MOL_ID>
marinedrugs-11-02655-s002-mod

>  <DOI>
10.3390/md11072655

$$$$

File : marinedrugs-11-02655-s001.mol

 26 28  0  0  0  0  0  0  0  0999 V2000
   -4.6441    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3585   -0.8250    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  5  9  1  0
 10 11  1  0
 11 12  2  0
 12  9  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 11  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
  2 23  1  0
 16 24  2  0
 13 25  2  0
 21 26  2  0
M  END
>  <MOL_ID>
marinedrugs-11-02655-s001

>  <DOI>
10.3390/md11072655

$$$$

File : marinedrugs-11-02655-s001-mod.mol

 26 28  0  0  0  0  0  0  0  0999 V2000
    0.2324    1.2146   -1.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2051   -0.1401   -0.9196 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2934   -0.7512   -0.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4313   -0.0077   -0.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4567    1.3629   -0.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3508    1.9674   -0.9360 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458   -0.3284    0.5316 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4404    0.7718    0.6031 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7813    1.8496    0.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5452    2.3969    0.0907 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6228    3.4576    0.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2896    3.2193   -0.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8087    2.6189    0.4871 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2853    3.9579    0.9584 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4029    5.0398    0.5471 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1386    4.8283    0.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3715    3.9431    2.4859 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9750    5.2611    2.9755 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0612    5.2462    4.5030 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6390    6.5082    4.9718 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8152    6.7255    6.3179 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3575    7.9098    6.7578 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3390   -1.1570   -1.3167 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.4254    5.7688   -0.1533 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5964    1.6966    0.4627 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4682    5.8087    7.1769 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  5  9  1  0
 10 11  1  0
 11 12  2  0
 12  9  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 11  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
  2 23  1  0
 16 24  2  0
 13 25  2  0
 21 26  2  0
M  END
>  <MOL_ID>
marinedrugs-11-02655-s001-mod

>  <DOI>
10.3390/md11072655

$$$$

File : marinedrugs-11-02643-s005.mol

 72 74  0  0  0  0  0  0  0  0999 V2000
   -6.9218    0.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2074    0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4930    0.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9218    1.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6363    1.8682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3508    1.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3508    0.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6363    0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7785    0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0640    0.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3496    0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6352    0.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1910   -0.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3496   -0.6068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9207    0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1264    0.5894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4119    0.1769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1264    1.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4119    1.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4119    2.6518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3025    1.4144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9233    1.6280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1714    3.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8858    2.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6003    3.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3147    2.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7437    2.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4581    3.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1725    2.8227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1725    1.9978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3147    1.9978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7437    1.9978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4581    4.0602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8870    1.5853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8907    0.2827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6015    1.9978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5892    1.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4119   -0.6481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3025   -1.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0169   -0.6481    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7314   -1.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4459   -0.6481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1603   -1.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8747   -0.6481    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5892   -1.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3385   -0.5894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0017   -1.7749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7314   -1.8855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1264   -1.0605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4459    0.1769    0.0000 R1  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1186   -2.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8460   -2.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8460   -3.6477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1316   -4.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5828   -3.6477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5828   -2.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0529   -0.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6363   -0.7602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3508   -0.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6363   -1.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1112   -1.6843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1707    3.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8852    3.2354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5438    3.2354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8754    1.4004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2869    1.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1602   -1.8844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7487   -2.2242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5717   -2.2242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6730    3.0293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2615    2.6896    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
    3.8500    3.0293    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  1  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  1  1  0
  3  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
  9 13  1  1
 11 14  1  0
 12 15  2  0
 16 15  1  1
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 18 22  1  1
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 26 31  2  0
 27 32  2  0
 28 33  2  0
 30 34  1  0
 34 35  1  0
 34 36  2  0
 30 37  1  1
 17 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 45 47  2  0
 41 48  2  0
 38 49  2  0
 42 50  1  1
 46 35  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 51  2  0
 46 57  1  1
 57 58  1  0
 58 59  1  0
 58 60  1  0
 39 61  1  1
 61 51  1  0
 23 62  1  1
 62 63  2  0
 62 64  1  0
 65 66  1  0
  3 65  1  0
 67 68  2  0
 67 69  1  0
 43 67  1  0
 70 71  1  0
 71 72  1  0
 26 70  1  0
 27 70  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  62  63  64
M  SBL   1  1  63
M  SMT   1 COOH
M  SBV   1 63   -8.8156    7.2672
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  65  66
M  SBL   2  1  67
M  SMT   2 OCH3
M  SBV   2 67   -8.1974    7.6241
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  3  67  68  69
M  SBL   3  1  70
M  SMT   3 COOH
M  SBV   3 70   -8.8150    6.0306
M  STY  1   4 SUP
M  SLB  1   4   4
M  SAL   4  3  70  71  72
M  SBL   4  2  73  74
M  SMT   4 NR2
M  SBV   4 73   -8.4567    7.0610
M  SBV   4 74   -9.8856    7.0610
M  END
>  <MOL_ID>
marinedrugs-11-02643-s005

>  <DOI>
10.3390/md11072643

$$$$

File : marinedrugs-11-02643-s005-mod.mol

 72 74  0  0  0  0  0  0  0  0999 V2000
    1.5974    6.3441    1.5225 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0597    4.9654    1.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8642    4.2119    2.5547 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9623    6.5557    1.5786 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4555    7.8203    1.8400 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5838    8.8734    2.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2189    8.6620    1.9880 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7258    7.3982    1.7222 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2027    2.8608    2.2760 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0101    2.1186    3.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4868    0.8860    3.7108 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3598    0.1876    4.9993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1566    3.0860    1.6107 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1575    0.2034    2.5466 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8365   -1.0450    5.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7067   -1.7593    6.4545 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0275   -2.0084    7.0531 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734   -3.0614    6.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6661   -4.0578    5.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2563   -5.3529    5.3264 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6848   -3.7406    4.8494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4119   -2.7175    5.6107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6416   -5.9279    6.3418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1626   -7.3401    6.6849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2999   -8.2932    5.5038 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0195   -8.3824    4.7664 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3552   -8.8649    4.8954 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4362   -9.7145    5.4561 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6988   -9.2170    5.4722 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7613   -9.9344    6.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0949   -7.8693    3.6726 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6699   -7.8992    4.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1707  -10.8375    5.8382 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9339   -8.9758    6.3039 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6479   -7.6673    6.5322 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0643   -9.3800    6.1835 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3071  -10.2882    7.6229 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5932   -0.9639    7.7221 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8653   -1.1728    8.5018 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9924   -1.3837    7.5700 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9003   -2.3341    7.9464 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1445   -2.5332    7.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2382   -3.1684    7.9741 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8639   -4.2762    7.2115 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2748   -5.4945    7.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7479   -6.6841    6.5631 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3598   -5.6331    8.1520 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7046   -3.0116    8.9322 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0787    0.1358    7.6931 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6386   -1.1505    6.5849 R1  0  0  0  0  0  0  0  0  0  0  0  0
    3.0677    0.1920   10.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1692   -0.5246   11.5921 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1903   -0.4044   12.5608 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1102    0.4327   12.3518 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0092    1.1499   11.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9874    1.0286   10.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0725   -6.2490    5.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7742   -5.9218    4.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1458   -4.6642    4.9956 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0782   -5.6798    2.9119 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1380    0.0657    9.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0659   -5.9656    5.8576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3036   -5.9042    4.6745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0723   -6.0674    6.7400 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1337    4.0016    3.1762 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0811    3.9523    4.6033 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2849   -2.1326    8.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2749   -2.0375    7.6140 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1166   -1.3165    9.3524 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0326   -9.0749    5.3503 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7529  -10.0225    6.4901 R   0  0  0  0  0  0  0  0  0  0  0  0
    1.4637  -11.0026    7.6688 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  1  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  1  1  0
  3  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
  9 13  1  0
 11 14  1  0
 12 15  2  0
 16 15  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 18 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 26 31  2  0
 27 32  2  0
 28 33  2  0
 30 34  1  0
 34 35  1  0
 34 36  2  0
 30 37  1  0
 17 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 45 47  2  0
 41 48  2  0
 38 49  2  0
 42 50  1  0
 46 35  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 51  2  0
 46 57  1  0
 57 58  1  0
 58 59  1  0
 58 60  1  0
 39 61  1  0
 61 51  1  0
 23 62  1  0
 62 63  2  0
 62 64  1  0
 65 66  1  0
  3 65  1  0
 67 68  2  0
 67 69  1  0
 43 67  1  0
 70 71  1  0
 71 72  1  0
 26 70  1  0
 27 70  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  62  63  64
M  SBL   1  1  63
M  SMT   1 COOH
M  SBV   1 63   -8.8156    7.2672
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  65  66
M  SBL   2  1  67
M  SMT   2 OCH3
M  SBV   2 67   -8.1974    7.6241
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  3  67  68  69
M  SBL   3  1  70
M  SMT   3 COOH
M  SBV   3 70   -8.8150    6.0306
M  STY  1   4 SUP
M  SLB  1   4   4
M  SAL   4  3  70  71  72
M  SBL   4  2  73  74
M  SMT   4 NR2
M  SBV   4 73   -8.4567    7.0610
M  SBV   4 74   -9.8856    7.0610
M  END
>  <MOL_ID>
marinedrugs-11-02643-s005-mod

>  <DOI>
10.3390/md11072643

$$$$

File : marinedrugs-11-02643-s004.mol

 75 78  0  0  0  0  0  0  0  0999 V2000
   -7.0804    1.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3659    0.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6514    1.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0804    1.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7948    2.2873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5092    1.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5092    1.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7948    0.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9370    0.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2225    1.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5081    0.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7937    1.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3495   -0.0772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5081   -0.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0792    0.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2849    1.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5705    0.5960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2849    1.8335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5705    2.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5705    3.0709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1440    1.8335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0817    2.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0129    3.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7274    3.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4418    3.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1563    3.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5851    3.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2996    3.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0141    3.2418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0141    2.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1563    2.4169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5851    2.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2996    4.4793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7286    2.0044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7323    0.7018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4429    2.4169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4307    1.8335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5705   -0.2290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1440   -0.6414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8585   -0.2290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5729   -0.6414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2874   -0.2290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0018   -0.6414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7162   -0.2290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4307   -0.6414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1799   -0.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8432   -1.3558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5729   -1.4664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2849   -0.6414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2874    0.5960    0.0000 R1  0  0  0  0  0  0  0  0  0  0  0  0
    7.7535   -0.2290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5092    0.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7535   -1.0540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0436   -2.2254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0436   -3.0503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8685   -2.2254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8685   -3.0503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0781   -2.6498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3689   -3.7648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0436   -4.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8685   -4.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2810   -3.7648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0316    0.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5565   -1.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0339    1.8195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4454    1.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0122    4.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7267    3.6554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7022    3.6554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0017   -1.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5902   -1.8051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4132   -1.8051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5145    3.4484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1030    3.1087    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
    3.6916    3.4484    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  1  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  1  1  0
  3  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
  9 13  1  1
 11 14  1  0
 12 15  2  0
 16 15  1  1
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 18 22  1  1
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 26 31  2  0
 27 32  2  0
 28 33  2  0
 30 34  1  0
 34 35  1  0
 34 36  2  0
 30 37  1  1
 17 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 45 47  2  0
 41 48  2  0
 38 49  2  0
 42 50  1  1
 46 35  1  0
 51 52  1  0
 51 53  1  0
 54 55  1  0
 54 56  2  0
 55 57  2  0
 56 58  1  0
 57 58  1  0
 55 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  2  0
 62 57  1  0
 46 63  1  1
 63 51  1  0
 39 64  1  1
 64 54  1  0
 65 66  1  0
  3 65  1  0
 23 67  1  1
 67 68  2  0
 67 69  1  0
 70 71  2  0
 70 72  1  0
 43 70  1  0
 73 74  1  0
 74 75  1  0
 26 73  1  0
 27 73  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  65  66
M  SBL   1  1  68
M  SMT   1 OCH3
M  SBV   1 68   -8.3559    7.7182
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  3  67  68  69
M  SBL   2  1  69
M  SMT   2 COOH
M  SBV   2 69   -8.9741    7.3621
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  3  70  71  72
M  SBL   3  1  74
M  SMT   3 COOH
M  SBV   3 74   -8.9735    6.1247
M  STY  1   4 SUP
M  SLB  1   4   4
M  SAL   4  3  73  74  75
M  SBL   4  2  77  78
M  SMT   4 NR2
M  SBV   4 77   -8.6151    7.1551
M  SBV   4 78  -10.0439    7.1551
M  END
>  <MOL_ID>
marinedrugs-11-02643-s004

>  <DOI>
10.3390/md11072643

$$$$

File : marinedrugs-11-02643-s004-mod.mol

 75 78  0  0  0  0  0  0  0  0999 V2000
    1.8620    5.1252    2.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2563    3.7817    1.9684 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0186    3.0120    3.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2356    5.2663    2.3468 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7912    6.4987    2.6356 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9732    7.5901    2.8604 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5995    7.4492    2.7960 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0440    6.2178    2.5028 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2906    1.7021    2.9608 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0564    0.9440    4.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4980   -0.3030    4.3663 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3758   -1.0017    5.6552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0533    2.0094    2.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1241   -1.0017    3.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8174   -2.2487    5.7795 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6923   -2.9631    7.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0167   -3.2543    7.6688 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1304   -4.2403    6.9377 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5615   -5.2558    6.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1101   -6.5375    5.9689 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5772   -4.9678    5.4676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4710   -3.8536    6.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7843   -7.0884    7.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3417   -8.5157    7.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5317   -9.4602    6.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7692   -9.5869    5.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0913  -10.1406    5.4656 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1570  -11.0246    6.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4343  -10.5658    5.9940 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4889  -11.3176    6.7044 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8383   -9.0726    4.2914 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4179   -9.1820    4.5980 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8652  -12.1403    6.3862 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6919  -10.3954    6.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4505   -9.0796    7.0188 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8068  -10.8334    6.6368 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0527  -11.6622    8.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6273   -2.2298    8.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9078   -2.4799    9.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0091   -2.7218    8.1274 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8949   -3.7006    8.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1156   -3.9347    7.6266 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2065   -4.6057    8.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7827   -5.7294    7.6828 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1599   -6.9297    7.8412 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5804   -8.1305    7.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2571   -7.0431    8.6497 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6985   -4.3752    9.4704 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1461   -1.1149    8.3136 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6408   -2.5658    7.0898 R1  0  0  0  0  0  0  0  0  0  0  0  0
    7.5871   -7.3294    4.8818 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0147   -6.0515    5.4984 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8672   -7.0974    3.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1902   -1.0975   11.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1004   -1.8630   12.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1684   -0.2269   11.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9751   -1.3653   12.9413 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4315   -0.3724   12.1574 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8589   -2.8905   12.8239 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5034   -3.4080   14.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3934   -2.9205   14.7141 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6318   -1.9068   14.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8893   -7.7005    5.5943 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2353   -1.2532    9.9393 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2737    2.7250    3.8889 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2140    2.6489    5.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2185   -7.0812    6.5451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4780   -7.0085    5.3672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2096   -7.1554    7.4473 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2906   -3.6034    8.7687 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2685   -3.5352    8.0623 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1690   -2.7870    9.8272 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7724  -10.3118    5.9464 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4869  -11.2544    7.0890 R   0  0  0  0  0  0  0  0  0  0  0  0
    1.1916  -12.2293    8.2706 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  1  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  1  1  0
  3  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
  9 13  1  0
 11 14  1  0
 12 15  2  0
 16 15  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 18 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 26 31  2  0
 27 32  2  0
 28 33  2  0
 30 34  1  0
 34 35  1  0
 34 36  2  0
 30 37  1  0
 17 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 45 47  2  0
 41 48  2  0
 38 49  2  0
 42 50  1  0
 46 35  1  0
 51 52  1  0
 51 53  1  0
 54 55  1  0
 54 56  2  0
 55 57  2  0
 56 58  1  0
 57 58  1  0
 55 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  2  0
 62 57  1  0
 46 63  1  0
 63 51  1  0
 39 64  1  0
 64 54  1  0
 65 66  1  0
  3 65  1  0
 23 67  1  0
 67 68  2  0
 67 69  1  0
 70 71  2  0
 70 72  1  0
 43 70  1  0
 73 74  1  0
 74 75  1  0
 26 73  1  0
 27 73  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  65  66
M  SBL   1  1  68
M  SMT   1 OCH3
M  SBV   1 68   -8.3559    7.7182
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  3  67  68  69
M  SBL   2  1  69
M  SMT   2 COOH
M  SBV   2 69   -8.9741    7.3621
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  3  70  71  72
M  SBL   3  1  74
M  SMT   3 COOH
M  SBV   3 74   -8.9735    6.1247
M  STY  1   4 SUP
M  SLB  1   4   4
M  SAL   4  3  73  74  75
M  SBL   4  2  77  78
M  SMT   4 NR2
M  SBV   4 77   -8.6151    7.1551
M  SBV   4 78  -10.0439    7.1551
M  END
>  <MOL_ID>
marinedrugs-11-02643-s004-mod

>  <DOI>
10.3390/md11072643

$$$$

File : marinedrugs-11-02643-s003.mol

 72 73  0  0  0  0  0  0  0  0999 V2000
   -6.7461    1.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0316    0.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3171    1.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7461    2.1421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4605    2.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1749    2.1421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1749    1.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4605    0.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6027    0.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8883    1.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1738    0.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4594    1.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0152    0.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1738    0.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7449    0.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9506    1.2758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2362    0.8633    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9506    2.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2362    2.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2362    3.3383    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4783    2.1008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7474    2.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3472    3.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0617    3.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7761    3.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4905    3.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9194    3.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6339    3.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3484    3.5092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3484    2.6842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4905    2.6842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9194    2.6842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6339    4.7466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0628    2.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0665    0.9691    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7772    2.6842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7650    2.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2362    0.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4783   -0.3741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1928    0.0384    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9072   -0.3741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6216    0.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3361   -0.3741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0505    0.0384    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7650   -0.3741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2315    0.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1775   -1.0885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9072   -1.1991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9506   -0.3741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6216    0.8633    0.0000 R1  0  0  0  0  0  0  0  0  0  0  0  0
    8.1749    0.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1960   -1.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6085   -2.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1960   -3.3178    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6085   -4.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4335   -4.0321    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1960   -4.7466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4631   -0.3169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0284    0.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4631   -1.1419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8908   -1.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3465    4.3354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0610    3.9229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3679    3.9229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8488    3.7157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4373    3.3760    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
    4.0259    3.7157    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
    3.3360   -1.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9245   -1.5377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7475   -1.5377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6996    2.0868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1111    1.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  1  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  1  1  0
  3  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
  9 13  1  1
 11 14  1  0
 12 15  2  0
 16 15  1  1
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 18 22  1  1
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 26 31  2  0
 27 32  2  0
 28 33  2  0
 30 34  1  0
 34 35  1  0
 34 36  2  0
 30 37  1  1
 17 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 45 47  2  0
 41 48  2  0
 38 49  2  0
 42 50  1  1
 46 35  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 55 57  2  0
 51 58  1  0
 46 59  1  1
 59 58  1  0
 58 60  1  0
 39 61  1  1
 61 52  1  0
 23 62  1  1
 62 63  2  0
 62 64  1  0
 65 66  1  0
 66 67  1  0
 26 65  1  0
 27 65  1  0
 68 69  2  0
 68 70  1  0
 43 68  1  0
 71 72  1  0
  3 71  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  62  63  64
M  SBL   1  1  62
M  SMT   1 COOH
M  SBV   1 62   -8.6398    7.3437
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  3  65  66  67
M  SBL   2  2  67  68
M  SMT   2 NR2
M  SBV   2 67   -8.2808    7.1366
M  SBV   2 68   -9.7097    7.1366
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  3  68  69  70
M  SBL   3  1  71
M  SMT   3 COOH
M  SBV   3 71   -8.6392    6.1061
M  STY  1   4 SUP
M  SLB  1   4   4
M  SAL   4  2  71  72
M  SBL   4  1  73
M  SMT   4 OCH3
M  SBV   4 73   -8.0216    7.6997
M  END
>  <MOL_ID>
marinedrugs-11-02643-s003

>  <DOI>
10.3390/md11072643

$$$$

File : marinedrugs-11-02643-s003-mod.mol

 72 73  0  0  0  0  0  0  0  0999 V2000
   -0.7655    2.6861    1.9492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8832    1.2138    1.6504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8607    0.4240    2.9606 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4808    3.2802    2.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5887    4.6308    2.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5497    5.3874    2.4971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7961    4.7935    2.4286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9042    3.4438    2.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1049   -1.0576    2.6673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0827   -1.8355    3.9578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2780   -2.8849    4.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1637   -3.5685    5.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4681   -1.2262    1.9935 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5175   -3.3748    2.9048 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6410   -4.6179    5.5144 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7579   -5.3169    6.8413 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1142   -5.1800    7.3944 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3658   -6.7883    6.7071 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3262   -7.5532    5.8507 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2871   -8.9135    5.7590 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1973   -6.9770    5.2168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0363   -6.8408    6.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6154   -9.6935    6.8120 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4779  -10.9120    7.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5702  -11.8852    5.9799 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8383  -11.6179    5.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2195  -11.4365    5.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5124  -11.9437    5.7707 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5867  -11.1152    5.7358 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8299  -11.4966    6.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7335  -11.1200    4.0992 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2256  -10.4362    4.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5831  -13.0897    6.1670 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6945  -10.2499    6.4861 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0671   -9.0678    6.7139 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8887  -10.3307    6.3310 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5379  -11.9407    7.8705 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3897   -4.0081    8.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6951   -3.8450    8.7697 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8056   -3.7512    7.7987 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9547   -4.4040    8.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1760   -4.2647    7.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4323   -4.5556    8.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3166   -5.4603    7.3222 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0935   -6.7915    7.5003 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8522   -7.8177    6.6956 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2766   -7.1650    8.3224 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9886   -5.0911    9.1483 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5896   -3.0948    8.0181 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2483   -2.8097    6.7153 R1  0  0  0  0  0  0  0  0  0  0  0  0
    8.8244   -7.1232    3.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9143   -2.4593   10.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8621   -1.1819   11.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0795   -1.0792   12.1041 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2579   -0.0061   12.9449 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4004    0.0902   13.7036 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3439    0.9199   13.0226 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6463   -7.4461    4.5389 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9965   -7.3363    5.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6599   -6.4559    5.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6429   -2.5665    9.6108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7573  -10.1326    6.3794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0396  -10.1631    5.2050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6681  -10.4904    7.2982 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0217  -11.9948    5.7500 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0512  -12.9644    6.9048 R   0  0  0  0  0  0  0  0  0  0  0  0
    4.0818  -13.9673    8.0993 R   0  0  0  0  0  0  0  0  0  0  0  0
    9.1586   -3.2634    8.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1185   -2.9550    7.7081 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7387   -2.4558    9.3605 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4126    0.5815    3.5898 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3693    0.5063    5.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  1  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  1  1  0
  3  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
  9 13  1  0
 11 14  1  0
 12 15  2  0
 16 15  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 18 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 26 31  2  0
 27 32  2  0
 28 33  2  0
 30 34  1  0
 34 35  1  0
 34 36  2  0
 30 37  1  0
 17 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 45 47  2  0
 41 48  2  0
 38 49  2  0
 42 50  1  0
 46 35  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 55 57  2  0
 51 58  1  0
 46 59  1  0
 59 58  1  0
 58 60  1  0
 39 61  1  0
 61 52  1  0
 23 62  1  0
 62 63  2  0
 62 64  1  0
 65 66  1  0
 66 67  1  0
 26 65  1  0
 27 65  1  0
 68 69  2  0
 68 70  1  0
 43 68  1  0
 71 72  1  0
  3 71  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  62  63  64
M  SBL   1  1  62
M  SMT   1 COOH
M  SBV   1 62   -8.6398    7.3437
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  3  65  66  67
M  SBL   2  2  67  68
M  SMT   2 NR2
M  SBV   2 67   -8.2808    7.1366
M  SBV   2 68   -9.7097    7.1366
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  3  68  69  70
M  SBL   3  1  71
M  SMT   3 COOH
M  SBV   3 71   -8.6392    6.1061
M  STY  1   4 SUP
M  SLB  1   4   4
M  SAL   4  2  71  72
M  SBL   4  1  73
M  SMT   4 OCH3
M  SBV   4 73   -8.0216    7.6997
M  END
>  <MOL_ID>
marinedrugs-11-02643-s003-mod

>  <DOI>
10.3390/md11072643

$$$$

File : marinedrugs-11-02643-s002.mol

 75 76  0  0  0  0  0  0  0  0999 V2000
   -8.2250    1.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5106    0.8306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7961    1.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2250    2.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9395    2.4805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6539    2.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6539    1.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9395    0.8306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0817    0.8306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3672    1.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6528    0.8306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9384    1.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4942    0.1161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6528    0.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2239    0.8306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4296    1.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7151    0.7894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4296    2.0268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7151    2.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7151    3.2643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0007    2.0268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2264    2.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1318    3.8476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4173    3.4351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2971    3.8476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0116    3.4351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4404    3.4351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1549    3.8476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8694    3.4351    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8694    2.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0116    2.6101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4404    2.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1549    4.6725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1444    2.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8763    1.4128    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7278    3.0274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2860    2.0268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7151   -0.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0007   -0.4481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2862   -0.0356    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4282   -0.4481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1427   -0.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8571   -0.4481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5715   -0.0356    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0719   -0.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2476    0.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0719   -1.1241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4282   -1.2731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4296   -0.4481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1427    0.7894    0.0000 R1  0  0  0  0  0  0  0  0  0  0  0  0
    6.1138    0.7734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6913    0.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9394    0.7734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6539    0.3609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9394    1.5984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5999   -2.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1668   -3.0834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7237   -3.8672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5487   -3.8727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3036   -4.6725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5988    0.8766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3413    0.3609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4132   -1.1626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8298   -1.7459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3699    3.6418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9583    3.3020    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
    2.5469    3.6418    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
    1.8570   -1.2721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4455   -1.6118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2685   -1.6118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1324    4.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4180    3.8479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8469    3.8479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1786    2.0128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5901    1.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  1  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  1  1  0
  3  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
  9 13  1  1
 11 14  1  0
 12 15  2  0
 16 15  1  1
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 18 22  1  1
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 26 31  2  0
 27 32  2  0
 28 33  2  0
 30 34  1  0
 34 35  1  0
 34 36  2  0
 30 37  1  1
 17 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 45 47  2  0
 41 48  2  0
 38 49  2  0
 42 50  1  1
 46 35  1  0
 51 52  1  0
 53 54  2  0
 53 55  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 58 60  2  0
 46 51  1  1
 52 61  1  0
 61 62  1  0
 62 53  1  0
 39 63  1  1
 63 64  1  0
 64 56  1  0
 65 66  1  0
 66 67  1  0
 26 65  1  0
 27 65  1  0
 68 69  2  0
 68 70  1  0
 43 68  1  0
 23 71  1  1
 71 72  2  0
 71 73  1  0
 74 75  1  0
  3 74  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  65  66  67
M  SBL   1  2  67  68
M  SMT   1 NR2
M  SBV   1 67   -9.7598    7.2295
M  SBV   1 68  -11.1886    7.2295
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  3  68  69  70
M  SBL   2  1  71
M  SMT   2 COOH
M  SBV   2 71  -10.1182    6.1988
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  3  71  72  73
M  SBL   3  1  72
M  SMT   3 COOH
M  SBV   3 72  -10.1187    7.4357
M  STY  1   4 SUP
M  SLB  1   4   4
M  SAL   4  2  74  75
M  SBL   4  1  76
M  SMT   4 OCH3
M  SBV   4 76   -9.5006    7.7926
M  END
>  <MOL_ID>
marinedrugs-11-02643-s002

>  <DOI>
10.3390/md11072643

$$$$

File : marinedrugs-11-02643-s002-mod.mol

 75 76  0  0  0  0  0  0  0  0999 V2000
    0.7773    2.1675    1.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7587    0.7060    0.8413 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4796   -0.1303    2.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9613    2.7686    1.5928 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9783    4.1092    1.9294 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8115    4.8488    1.8812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3723    4.2479    1.4959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3885    2.9084    1.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3370   -1.6023    1.6995 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0620   -2.4260    2.9311 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8356   -3.4668    3.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6496   -4.1918    4.4872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8223   -1.7572    0.7130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9035   -3.9046    2.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4232   -5.2325    4.7767 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2330   -5.9740    6.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4135   -5.8343    6.9391 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9178   -7.4446    5.8048 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0726   -8.1673    5.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0899   -9.5236    5.0450 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0567   -7.5562    4.7955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2912   -7.4977    4.8580 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2054  -10.3523    5.8808 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9902  -11.5672    6.3805 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3854  -12.5002    5.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7978  -12.1871    4.7956 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0919  -11.9658    5.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2304  -12.4699    6.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2620  -11.6244    6.4825 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3083  -12.0101    7.4513 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9487  -11.6575    3.7176 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2870  -10.9368    4.5969 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2278  -13.6272    6.6034 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1052  -10.7515    7.7419 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4109   -9.5886    7.8454 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3032  -10.8047    7.8746 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6900  -12.5035    8.7599 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4988   -4.6805    7.6603 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5842   -4.5195    8.6927 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8931   -4.3763    8.0221 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9375   -5.0245    8.6206 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3310   -4.8374    8.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3570   -5.1373    9.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4219   -6.0009    8.5996 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1933   -7.3405    8.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1470   -8.3268    8.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2133   -7.7535    9.2748 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7447   -5.7447    9.5760 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7060   -3.7796    7.4750 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5030   -3.3623    7.5895 R1  0  0  0  0  0  0  0  0  0  0  0  0
   10.6237   -7.7935    6.7018 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6836   -8.7354    6.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7531   -8.8281    3.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6560   -9.6305    2.5182 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3786   -7.7057    2.3076 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0441   -1.9184   11.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0279   -1.8211   12.5774 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9728   -0.7724   13.4648 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8961   -0.6811   14.4794 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0451    0.1353   13.3442 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1602   -8.2022    4.7746 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1751   -9.1041    4.2243 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3002   -3.2690    9.5304 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3277   -3.1674   10.6595 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8224  -12.5614    5.6061 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5972  -13.5669    6.7077 R   0  0  0  0  0  0  0  0  0  0  0  0
    4.3643  -14.6069    7.8469 R   0  0  0  0  0  0  0  0  0  0  0  0
    8.9661   -3.8454    9.6495 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0515   -3.5006    9.2460 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3023   -3.0785   10.5288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0125  -10.7983    5.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0046  -10.7908    3.9095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1075  -11.2043    5.7793 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5623    0.0144    3.0131 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1797   -0.1126    4.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  1  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  1  1  0
  3  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
  9 13  1  0
 11 14  1  0
 12 15  2  0
 16 15  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 18 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 26 31  2  0
 27 32  2  0
 28 33  2  0
 30 34  1  0
 34 35  1  0
 34 36  2  0
 30 37  1  0
 17 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 45 47  2  0
 41 48  2  0
 38 49  2  0
 42 50  1  0
 46 35  1  0
 51 52  1  0
 53 54  2  0
 53 55  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 58 60  2  0
 46 51  1  0
 52 61  1  0
 61 62  1  0
 62 53  1  0
 39 63  1  0
 63 64  1  0
 64 56  1  0
 65 66  1  0
 66 67  1  0
 26 65  1  0
 27 65  1  0
 68 69  2  0
 68 70  1  0
 43 68  1  0
 23 71  1  0
 71 72  2  0
 71 73  1  0
 74 75  1  0
  3 74  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  65  66  67
M  SBL   1  2  67  68
M  SMT   1 NR2
M  SBV   1 67   -9.7598    7.2295
M  SBV   1 68  -11.1886    7.2295
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  3  68  69  70
M  SBL   2  1  71
M  SMT   2 COOH
M  SBV   2 71  -10.1182    6.1988
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  3  71  72  73
M  SBL   3  1  72
M  SMT   3 COOH
M  SBV   3 72  -10.1187    7.4357
M  STY  1   4 SUP
M  SLB  1   4   4
M  SAL   4  2  74  75
M  SBL   4  1  76
M  SMT   4 OCH3
M  SBV   4 76   -9.5006    7.7926
M  END
>  <MOL_ID>
marinedrugs-11-02643-s002-mod

>  <DOI>
10.3390/md11072643

$$$$

File : marinedrugs-11-02616-s011.mol

 57 60  0  0  0  0  0  0  0  0999 V2000
    0.0411   -2.9583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8658   -2.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6414   -2.6786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2753   -2.1500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6859   -1.4343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8330   -0.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6859    0.1896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2717    0.9016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6414    1.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8676    1.7208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0430    1.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7345    1.4447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3702    0.9179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7844    0.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8988   -0.6133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7480   -1.4234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3393   -2.1391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7109   -2.6731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0430    2.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7574    2.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4719    2.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1864    2.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1864    3.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4719    4.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7574    3.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4510    2.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2248    2.0172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9862    1.3141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9862    2.1391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7007    0.9016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6299   -0.8359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4827   -1.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4827   -2.4728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7683   -2.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7683   -3.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4827   -4.1228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1972   -3.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1972   -2.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0722   -2.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0539   -3.3930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8658   -3.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1513   -4.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5803   -4.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1234   -3.3876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0538   -2.5516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7683   -2.1391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7683   -1.3141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4827   -0.9016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1972   -1.3141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1972   -2.1391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4827   -2.5516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5449   -1.6370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7238   -0.6133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5812    0.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7948    1.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2957    0.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1470    2.1592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  1 18  1  0
 11 19  1  1
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 10 26  1  0
  9 27  2  0
  8 28  1  6
 28 29  1  0
 28 30  1  0
  6 31  2  0
  5 32  1  6
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 33  1  0
  4 39  1  0
  3 40  2  0
  2 41  1  6
 41 42  1  0
 41 43  1  0
 18 44  2  0
 17 45  1  1
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  2  0
 51 46  1  0
 16 52  1  0
 15 53  2  0
 14 54  1  1
 54 55  1  0
 54 56  1  0
 12 57  2  0
M  END
>  <MOL_ID>
marinedrugs-11-02616-s011

>  <DOI>
10.3390/md11072616

$$$$

File : marinedrugs-11-02616-s011-mod.mol

 57 60  0  0  0  0  0  0  0  0999 V2000
   -5.5673    3.4188   -2.5636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7009    2.4102   -2.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5076    1.3378   -1.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3367    1.5679   -0.2731 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1176    0.3907    0.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4308    0.8124    0.7743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1626    1.8040    0.2552 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4420    2.1155    0.8553 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2544    3.0050   -0.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7198    4.0822   -0.6740 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5281    4.6893   -1.7575 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7995    5.9126   -2.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9428    5.7828   -3.2869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1803    6.9373   -3.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9256    6.4626   -4.4072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9415    5.8386   -3.7045 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0679    4.9257   -4.4625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1139    4.2101   -3.5406 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6758    3.6918   -2.9090 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4699    2.4992   -2.4419 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8466    2.4936   -2.5667 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5750    1.3997   -2.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9267    0.3112   -1.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5499    0.3165   -1.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8211    1.4086   -1.8937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4251    4.6683   -0.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4405    2.7492   -0.1954 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2636    2.7726    2.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6231    3.2425    2.7450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6647    1.7598    3.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8338    0.2134    1.7517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3098   -0.3823    1.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1170   -1.0258    0.5614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8383   -0.6598    0.9379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7442   -1.2500    0.3333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9289   -2.2066   -0.6474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2076   -2.5732   -1.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3017   -1.9862   -0.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4597    2.8566    0.4089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4136    0.1918   -1.7540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6618    3.0079   -1.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7642    1.8937   -0.5163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8089    4.0252   -1.8189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9227    4.3619   -3.7061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9200    3.8766   -5.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0325    3.0196   -6.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5688    1.8064   -5.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7547    1.0203   -6.3736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4045    1.4471   -7.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8689    2.6599   -8.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6866    3.4440   -7.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7402    6.0937   -2.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7919    6.6682   -5.6004 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0156    7.7461   -4.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3736    8.0789   -4.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2815    9.0431   -5.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0020    6.9874   -1.7566 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  1 18  1  0
 11 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 10 26  1  0
  9 27  2  0
  8 28  1  0
 28 29  1  0
 28 30  1  0
  6 31  2  0
  5 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 33  1  0
  4 39  1  0
  3 40  2  0
  2 41  1  0
 41 42  1  0
 41 43  1  0
 18 44  2  0
 17 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  2  0
 51 46  1  0
 16 52  1  0
 15 53  2  0
 14 54  1  0
 54 55  1  0
 54 56  1  0
 12 57  2  0
M  END
>  <MOL_ID>
marinedrugs-11-02616-s011-mod

>  <DOI>
10.3390/md11072616

$$$$

File : marinedrugs-11-02616-s010.mol

 41 44  0  0  0  0  0  0  0  0999 V2000
   -3.4520   -1.6871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4520   -0.8621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7375   -2.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0230   -1.6871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0230   -0.8621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7375   -0.4496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3086   -2.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5941   -1.6871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5941   -0.8621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3086   -0.4496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3086   -2.9246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3086    0.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1664   -2.0996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2366   -2.4840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3086   -1.2746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1204   -0.4496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1204    0.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5941    0.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9050   -0.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3899   -0.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9050    0.6303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6915    1.4272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4059    1.8397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2028    1.6262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7862    2.2095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5831    1.9960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1664    2.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7966    1.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1204   -1.2746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7300    0.6303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1055    0.5889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1204   -2.0996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5941   -0.0371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2149   -0.0371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7983    0.5462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7983    1.3712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3816   -0.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2373   -0.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1194    1.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1071    2.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3731    2.9246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  2  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
 10  5  1  0
 10  9  1  0
 10 12  1  0
  7 11  2  0
  1 13  1  1
  4 14  1  6
 10 15  1  6
  9 16  1  0
 16 17  1  0
 17 18  1  0
 18 12  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 17  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 16 29  1  6
 21 30  1  6
 12 31  1  1
  8 32  1  1
  9 33  1  1
 20 34  1  1
 34 35  1  0
 35 36  2  0
 35 37  1  0
  5 38  1  1
 17 39  1  1
 22 40  1  6
 25 41  1  6
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  1  38
M  SBL   1  1  41
M  SMT   1 Me
M  SBV   1 41   -7.6395    7.9172
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  1  39
M  SBL   2  1  42
M  SMT   2 Me
M  SBV   2 42   -7.4261    7.9447
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  1  40
M  SBL   3  1  43
M  SMT   3 Me
M  SBV   3 43   -8.0096    7.7042
M  STY  1   4 SUP
M  SLB  1   4   4
M  SAL   4  1  41
M  SBL   4  1  44
M  SMT   4 Me
M  SBV   4 44   -7.8383    7.8348
M  END
>  <MOL_ID>
marinedrugs-11-02616-s010

>  <DOI>
10.3390/md11072616

$$$$

File : marinedrugs-11-02616-s010-mod.mol

 41 44  0  0  0  0  0  0  0  0999 V2000
   -0.0893    3.3473    1.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0149    1.8217    1.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2808    3.9586    0.7266 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2758    3.5157    1.7982 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3929    1.9882    1.7732 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0315    1.3781    2.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6423    4.0970    1.5210 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7972    3.6152    2.3724 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    2.0833    2.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4448    1.5439    2.7879 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8075    4.9173    0.6503 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4449    0.0216    2.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0253    3.7506    0.0329 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9256    3.8395    2.7783 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.9548    3.7647 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8354    1.5832    3.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8742    0.0357    3.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5619   -0.4858    3.8158 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2960    1.9529    3.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0852    0.8732    3.8852 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1344   -0.3405    4.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7733   -1.5922    3.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1589   -1.3180    1.9993 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7692   -2.1306    1.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2748   -1.9417   -0.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9234   -3.2389   -0.8458 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4366   -3.0471   -2.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0928   -3.6005    0.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5448    1.8832    4.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8973   -0.5069    5.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6319   -0.5330    1.5866 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0251    4.1149    1.8390 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0694    1.7217    1.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2747    0.4863    3.1479 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4039    1.1608    3.4158 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4216    1.9813    4.3025 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6497    0.8946    2.6106 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8255    1.5357    0.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0176   -0.3740    1.7949 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0216   -1.9660    4.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1053   -1.5801   -1.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  2  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
 10  5  1  0
 10  9  1  0
 10 12  1  0
  7 11  2  0
  1 13  1  0
  4 14  1  0
 10 15  1  0
  9 16  1  0
 16 17  1  0
 17 18  1  0
 18 12  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 17  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 16 29  1  0
 21 30  1  0
 12 31  1  0
  8 32  1  0
  9 33  1  0
 20 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
  5 38  1  0
 17 39  1  0
 22 40  1  0
 25 41  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  1  38
M  SBL   1  1  41
M  SMT   1 Me
M  SBV   1 41   -7.6395    7.9172
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  1  39
M  SBL   2  1  42
M  SMT   2 Me
M  SBV   2 42   -7.4261    7.9447
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  1  40
M  SBL   3  1  43
M  SMT   3 Me
M  SBV   3 43   -8.0096    7.7042
M  STY  1   4 SUP
M  SLB  1   4   4
M  SAL   4  1  41
M  SBL   4  1  44
M  SMT   4 Me
M  SBV   4 44   -7.8383    7.8348
M  END
>  <MOL_ID>
marinedrugs-11-02616-s010-mod

>  <DOI>
10.3390/md11072616

$$$$

File : marinedrugs-11-02616-s009.mol

 34 37  0  0  0  0  0  0  0  0999 V2000
   -3.4520   -1.6871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4520   -0.8621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7375   -2.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0230   -1.6871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0230   -0.8621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7375   -0.4496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3086   -2.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5941   -1.6871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5941   -0.8621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3086   -0.4496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3086   -2.9246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3086    0.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1664   -2.0996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2366   -2.4840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3086   -1.2746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1204   -0.4496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1204    0.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5941    0.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9050   -0.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3899   -0.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9050    0.6303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6915    1.4272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4059    1.8397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2028    1.6262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7862    2.2095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5831    1.9960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1664    2.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7966    1.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1204   -1.2746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7300    0.6303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0242   -0.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3731    2.9246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1194    1.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1071    2.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  2  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
 10  5  1  0
 10  9  1  0
 10 12  1  0
  7 11  2  0
  1 13  1  1
  4 14  1  6
 10 15  1  6
  9 16  1  0
 16 17  1  0
 17 18  1  0
 18 12  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 17  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 16 29  1  6
 21 30  1  6
  5 31  1  1
 25 32  1  6
 17 33  1  1
 22 34  1  6
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  1  31
M  SBL   1  1  34
M  SMT   1 Me
M  SBV   1 34   -7.2201    7.7385
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  1  32
M  SBL   2  1  35
M  SMT   2 Me
M  SBV   2 35   -7.6321    7.6286
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  1  33
M  SBL   3  1  36
M  SMT   3 Me
M  SBV   3 36   -7.2199    7.7385
M  STY  1   4 SUP
M  SLB  1   4   4
M  SAL   4  1  34
M  SBL   4  1  37
M  SMT   4 Me
M  SBV   4 37   -7.8034    7.4979
M  END
>  <MOL_ID>
marinedrugs-11-02616-s009

>  <DOI>
10.3390/md11072616

$$$$

File : marinedrugs-11-02616-s009-mod.mol

 34 37  0  0  0  0  0  0  0  0999 V2000
   -0.3174    0.9939    0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0230   -0.5022    0.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9958    1.7629   -0.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8826    1.5147    1.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1784    0.0204    1.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8668   -0.7489    1.3902 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2065    2.2271    0.9143 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2788    1.8740    1.8528 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2259    0.7297    2.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1148   -0.2769    2.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3714    3.0446    0.0330 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6495   -1.7027    2.2540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1463    1.2226   -1.0959 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2280    1.9798    2.2877 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5243   -0.2464    3.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3054    0.3886    3.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8541   -0.9985    3.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7471   -2.0056    3.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5747    1.2419    3.4608 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6422    0.3062    4.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1266   -1.1428    3.8942 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1601   -1.9734    3.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4365   -2.0438    3.9288 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5517   -1.5785    3.4228 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8282   -1.6489    4.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8617   -2.4795    3.4574 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1577   -2.5510    4.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3187   -3.8931    3.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7722    0.3259    4.8358 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9059   -1.6034    4.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8605   -0.4474   -0.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3712   -0.2354    4.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2259   -0.9549    1.5900 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6171   -3.3870    2.9116 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  2  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
 10  5  1  0
 10  9  1  0
 10 12  1  0
  7 11  2  0
  1 13  1  0
  4 14  1  0
 10 15  1  0
  9 16  1  0
 16 17  1  0
 17 18  1  0
 18 12  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 17  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 16 29  1  0
 21 30  1  0
  5 31  1  0
 25 32  1  0
 17 33  1  0
 22 34  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  1  31
M  SBL   1  1  34
M  SMT   1 Me
M  SBV   1 34   -7.2201    7.7385
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  1  32
M  SBL   2  1  35
M  SMT   2 Me
M  SBV   2 35   -7.6321    7.6286
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  1  33
M  SBL   3  1  36
M  SMT   3 Me
M  SBV   3 36   -7.2199    7.7385
M  STY  1   4 SUP
M  SLB  1   4   4
M  SAL   4  1  34
M  SBL   4  1  37
M  SMT   4 Me
M  SBV   4 37   -7.8034    7.4979
M  END
>  <MOL_ID>
marinedrugs-11-02616-s009-mod

>  <DOI>
10.3390/md11072616

$$$$

File : marinedrugs-11-02616-s008.mol

 34 37  0  0  0  0  0  0  0  0999 V2000
   -3.4520   -1.6871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4520   -0.8621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7375   -2.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0230   -1.6871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0230   -0.8621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7375   -0.4496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3086   -2.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5941   -1.6871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5941   -0.8621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3086   -0.4496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3086   -2.9246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3086    0.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1664   -2.0996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2366   -2.4840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3086   -1.2746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1204   -0.4496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1204    0.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5941    0.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9050   -0.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3899   -0.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9050    0.6303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6915    1.4272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4059    1.8397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2028    1.6262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7862    2.2095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5831    1.9960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1664    2.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7966    1.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1204   -1.2746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7300    0.6303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3731    2.9246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1194    1.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1071    2.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0242   -0.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  2  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
 10  5  1  0
 10  9  1  0
 10 12  1  0
  7 11  2  0
  1 13  1  1
  4 14  1  6
 10 15  1  6
  9 16  1  0
 16 17  1  0
 17 18  1  0
 18 12  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 17  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 16 29  1  6
 21 30  1  6
 25 31  1  6
 17 32  1  1
 22 33  1  6
  5 34  1  1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  1  31
M  SBL   1  1  34
M  SMT   1 Me
M  SBV   1 34   -7.4258    7.4223
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  1  32
M  SBL   2  1  35
M  SMT   2 Me
M  SBV   2 35   -7.0136    7.5322
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  1  33
M  SBL   3  1  36
M  SMT   3 Me
M  SBV   3 36   -7.5971    7.2917
M  STY  1   4 SUP
M  SLB  1   4   4
M  SAL   4  1  34
M  SBL   4  1  37
M  SMT   4 Me
M  SBV   4 37   -7.0139    7.5322
M  END
>  <MOL_ID>
marinedrugs-11-02616-s008

>  <DOI>
10.3390/md11072616

$$$$

File : marinedrugs-11-02616-s008-mod.mol

 34 37  0  0  0  0  0  0  0  0999 V2000
   -0.3174    0.9939    0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0230   -0.5022    0.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9958    1.7629   -0.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8826    1.5147    1.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1784    0.0204    1.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8668   -0.7489    1.3902 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2065    2.2271    0.9143 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2788    1.8740    1.8528 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2259    0.7297    2.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1148   -0.2769    2.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3714    3.0446    0.0330 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6495   -1.7027    2.2540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1463    1.2226   -1.0959 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2280    1.9798    2.2877 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5243   -0.2464    3.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3054    0.3886    3.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8541   -0.9985    3.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7471   -2.0056    3.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5747    1.2419    3.4608 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6422    0.3062    4.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1266   -1.1428    3.8942 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1601   -1.9734    3.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4365   -2.0438    3.9288 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5517   -1.5785    3.4228 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8282   -1.6489    4.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8617   -2.4795    3.4574 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1577   -2.5510    4.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3187   -3.8931    3.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8987    0.3408    4.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9059   -1.6034    4.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3712   -0.2354    4.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2259   -0.9549    1.5900 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6171   -3.3870    2.9116 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8605   -0.4474   -0.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  2  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
 10  5  1  0
 10  9  1  0
 10 12  1  0
  7 11  2  0
  1 13  1  0
  4 14  1  0
 10 15  1  0
  9 16  1  0
 16 17  1  0
 17 18  1  0
 18 12  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 17  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 16 29  1  0
 21 30  1  0
 25 31  1  0
 17 32  1  0
 22 33  1  0
  5 34  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  1  31
M  SBL   1  1  34
M  SMT   1 Me
M  SBV   1 34   -7.4258    7.4223
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  1  32
M  SBL   2  1  35
M  SMT   2 Me
M  SBV   2 35   -7.0136    7.5322
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  1  33
M  SBL   3  1  36
M  SMT   3 Me
M  SBV   3 36   -7.5971    7.2917
M  STY  1   4 SUP
M  SLB  1   4   4
M  SAL   4  1  34
M  SBL   4  1  37
M  SMT   4 Me
M  SBV   4 37   -7.0139    7.5322
M  END
>  <MOL_ID>
marinedrugs-11-02616-s008-mod

>  <DOI>
10.3390/md11072616

$$$$

File : marinedrugs-11-02616-s007.mol

 19 20  0  0  0  0  0  0  0  0999 V2000
   -2.8579    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
  8 12  1  0
 12 13  1  0
 13 14  2  0
 15  9  1  0
 15 14  1  0
 15 17  2  0
 12 16  2  0
 14 18  1  0
 18 19  1  0
M  END
>  <MOL_ID>
marinedrugs-11-02616-s007

>  <DOI>
10.3390/md11072616

$$$$

File : marinedrugs-11-02616-s007-mod.mol

 19 20  0  0  0  0  0  0  0  0999 V2000
   -0.0187    1.5258    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1691   -0.7739   -3.5561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4355   -0.5140   -2.3577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0689   -0.7575   -1.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4117   -0.5257    0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3821   -1.2351   -1.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0297   -1.4838    0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3618   -1.2546    1.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0500   -0.7714    1.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4015   -0.5493    2.3944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4219   -1.9888    0.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1744   -1.9565    1.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5379   -1.7373    2.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0693   -1.5251    2.4918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9362   -2.4256   -0.9762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4585   -1.5748    3.5414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2427   -1.7109    3.6211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6528   -1.9220    3.5256 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
  8 12  1  0
 12 13  1  0
 13 14  2  0
 15  9  1  0
 15 14  1  0
 15 17  2  0
 12 16  2  0
 14 18  1  0
 18 19  1  0
M  END
>  <MOL_ID>
marinedrugs-11-02616-s007-mod

>  <DOI>
10.3390/md11072616

$$$$

File : marinedrugs-11-02616-s006.mol

 18 19  0  0  0  0  0  0  0  0999 V2000
   -2.5006    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
  8 12  1  0
 12 13  1  0
 13 14  1  0
 15  9  1  0
 15 14  1  0
 12 16  1  1
 13 17  1  6
 15 18  2  0
M  END
>  <MOL_ID>
marinedrugs-11-02616-s006

>  <DOI>
10.3390/md11072616

$$$$

File : marinedrugs-11-02616-s006-mod.mol

 18 19  0  0  0  0  0  0  0  0999 V2000
   -0.0187    1.5258    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1907   -0.7793   -3.5546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4508   -0.5169   -2.3606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0770   -0.7605   -1.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4117   -0.5257    0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3836   -1.2384   -1.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0325   -1.4894   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3723   -1.2570    1.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0529   -0.7724    1.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4101   -0.5531    2.3885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4413   -2.0164   -0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1793   -1.7198    1.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3677   -2.2683    2.4422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0587   -1.5079    2.4849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1403   -1.4022   -1.1259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4640   -2.3449    1.2344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5926   -1.1196    3.5357 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
  8 12  1  0
 12 13  1  0
 13 14  1  0
 15  9  1  0
 15 14  1  0
 12 16  1  0
 13 17  1  0
 15 18  2  0
M  END
>  <MOL_ID>
marinedrugs-11-02616-s006-mod

>  <DOI>
10.3390/md11072616

$$$$

File : marinedrugs-11-02616-s005.mol

 22 23  0  0  0  0  0  0  0  0999 V2000
   -1.7862    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  5  1  0
 10 11  2  0
  7 12  2  0
  6 13  1  0
 14  3  1  0
 13 15  1  0
  2 16  1  0
 16 17  1  0
  8 18  1  0
 18 19  1  0
 19 20  2  0
 21  9  1  0
 19 22  1  0
M  END
>  <MOL_ID>
marinedrugs-11-02616-s005

>  <DOI>
10.3390/md11072616

$$$$

File : marinedrugs-11-02616-s005-mod.mol

 22 23  0  0  0  0  0  0  0  0999 V2000
   -0.0166    1.3753    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2252   -0.6997   -0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4211    0.0120   -0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3981    1.4245   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1757    2.1000    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7225   -0.6802   -0.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9488    0.0871    0.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9253    1.4293    0.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6732    2.1572   -0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6957    3.3499   -0.2597 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7848   -1.8690   -0.2822 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1477    3.4547    0.0099 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2385   -2.0548   -0.0199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1386    4.0770    0.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1662   -0.6943    0.0095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3724    0.0718    0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2354   -0.6405    0.5511 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2855   -1.0027    2.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3708   -0.7011    2.7415 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1861    2.1984    0.5634 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4770   -1.7413    2.5660 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  5  1  0
 10 11  2  0
  7 12  2  0
  6 13  1  0
 14  3  1  0
 13 15  1  0
  2 16  1  0
 16 17  1  0
  8 18  1  0
 18 19  1  0
 19 20  2  0
 21  9  1  0
 19 22  1  0
M  END
>  <MOL_ID>
marinedrugs-11-02616-s005-mod

>  <DOI>
10.3390/md11072616

$$$$

File : marinedrugs-11-02616-s004.mol

 22 24  0  0  0  0  0  0  0  0999 V2000
   -1.7862    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  5  1  0
 10 11  2  0
  7 12  2  0
  6 13  1  0
 14  3  1  0
 13 15  1  0
  2 16  1  0
 16 17  1  0
  8 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21  9  1  0
 19 22  1  0
M  END
>  <MOL_ID>
marinedrugs-11-02616-s004

>  <DOI>
10.3390/md11072616

$$$$

File : marinedrugs-11-02616-s004-mod.mol

 22 24  0  0  0  0  0  0  0  0999 V2000
   -0.0167    1.3771    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216   -0.6970   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4200    0.0134   -0.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3976    1.4265   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1734    2.1000    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7123   -0.6974   -0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9502    0.0589    0.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9267    1.4665    0.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6632    2.1783   -0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6686    3.3713   -0.2589 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7592   -1.8869   -0.2806 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1443    3.4556    0.0100 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2341   -2.0531   -0.0204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1425    4.0768    0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1664   -0.6948    0.0098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3727    0.0711    0.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1523   -0.5869    0.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2755    0.1830    0.7862 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2178    1.5000    0.7840 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1020    2.1584    0.5344 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5866   -0.4990    1.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  5  1  0
 10 11  2  0
  7 12  2  0
  6 13  1  0
 14  3  1  0
 13 15  1  0
  2 16  1  0
 16 17  1  0
  8 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21  9  1  0
 19 22  1  0
M  END
>  <MOL_ID>
marinedrugs-11-02616-s004-mod

>  <DOI>
10.3390/md11072616

$$$$

File : marinedrugs-11-02616-s003.mol

 20 22  0  0  0  0  0  0  0  0999 V2000
   -1.7862    0.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.2162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.2162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    2.0412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.2588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    2.0412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.4338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3993   -0.5733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0637   -1.3270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2432   -1.2408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    1.2162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4770   -2.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  5  1  0
 10 11  2  0
  7 12  2  0
  6 13  1  0
  8 14  1  0
 14 15  1  0
  2 16  1  0
 16 17  1  0
 17 18  1  0
 18  3  1  0
  1 19  1  0
 17 20  1  1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  1  20
M  SBL   1  1  22
M  SMT   1 Me
M  SBV   1 22   -7.4043    5.7408
M  END
>  <MOL_ID>
marinedrugs-11-02616-s003

>  <DOI>
10.3390/md11072616

$$$$

File : marinedrugs-11-02616-s003-mod.mol

 20 22  0  0  0  0  0  0  0  0999 V2000
   -0.0164    1.3568    0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2080   -0.7155   -0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4110   -0.0002   -0.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3937    1.4091   -0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1770    2.0870    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7080   -0.6995   -0.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9436    0.0689    0.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204    1.4197    0.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6749    2.1424   -0.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6980    3.3345   -0.2694 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7643   -1.8891   -0.2722 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1494    3.4423    0.0096 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0990   -0.5857    0.5200 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2519    0.2151    0.7879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1136   -1.0326   -0.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3590   -2.3185   -0.4233 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9855   -2.0546    0.0113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3359    2.0847    0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9325   -3.5382    0.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  5  1  0
 10 11  2  0
  7 12  2  0
  6 13  1  0
  8 14  1  0
 14 15  1  0
  2 16  1  0
 16 17  1  0
 17 18  1  0
 18  3  1  0
  1 19  1  0
 17 20  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  1  20
M  SBL   1  1  22
M  SMT   1 Me
M  SBV   1 22   -7.4043    5.7408
M  END
>  <MOL_ID>
marinedrugs-11-02616-s003-mod

>  <DOI>
10.3390/md11072616

$$$$

File : marinedrugs-11-02616-s002.mol

 23 25  0  0  0  0  0  0  0  0999 V2000
   -1.9379    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9379   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2234   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5090   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5090    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2234    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2055   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9200   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9200    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2055    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7169    0.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1294   -0.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6434   -0.7838    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9544   -0.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3669   -1.0092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3669    0.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2055    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2055   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2234    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9379    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6524   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3669   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2234   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  5  1  0
  9 11  1  0
 11 12  2  0
  8 13  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 10 17  2  0
  7 18  2  0
  6 19  1  0
 19 20  1  0
  2 21  1  0
 21 22  1  0
  3 23  1  0
M  END
>  <MOL_ID>
marinedrugs-11-02616-s002

>  <DOI>
10.3390/md11072616

$$$$

File : marinedrugs-11-02616-s002-mod.mol

 23 25  0  0  0  0  0  0  0  0999 V2000
   -0.0167    1.3768    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2226   -0.6947   -0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4214    0.0149   -0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4004    1.4252   -0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1737    2.0979    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7084   -0.7211   -0.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9300    0.0639    0.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9231    1.4598    0.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6559    2.2036   -0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1799    1.9833    0.4750 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1485    1.0821    0.6600 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5509   -0.5111    0.5312 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.5869    1.4286    0.9464 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1422    0.4589    1.8371 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3805    1.4332   -0.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6549    3.4036   -0.2206 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7533   -1.9201   -0.2349 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1445    3.4535    0.0091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1424    4.0746    0.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1659   -0.6958    0.0091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3728    0.0690    0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2358   -2.0511   -0.0198 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  5  1  0
  9 11  1  0
 11 12  2  0
  8 13  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 10 17  2  0
  7 18  2  0
  6 19  1  0
 19 20  1  0
  2 21  1  0
 21 22  1  0
  3 23  1  0
M  END
>  <MOL_ID>
marinedrugs-11-02616-s002-mod

>  <DOI>
10.3390/md11072616

$$$$

File : marinedrugs-11-02574-s001.mol

 32 33  0  0  0  0  0  0  0  0999 V2000
    1.7862    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    2.0625    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.2151    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.4125    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.3572    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -2.8875    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.5006   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9783    0.7843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2978    0.7843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9577    1.3733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2756    1.3733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0637    1.9611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7465    1.9611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3928   -0.1822    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  3  8  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 23 25  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
  8 26  1  0
  9 31  1  0
M  CHG  4   3   1  14   1  23   1  32  -1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  6  26  27  28  29  30  31
M  SBL   1  2  32  33
M  SMT   1 (CH2)6
M  SBV   1 32   -8.0340    6.2699
M  SBV   1 33   -9.3299    7.4466
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  1  32
M  SMT   2 (Br-)
M  STY  1   3 SRU
M  SLB  1   3   3
M  SCN  1   3 HT
M  SAL   3  9  31   9  10  11  12  13  14  15   8
M  SBL   3  2  16   8
M  SMT   3 63
M  SDI   3  4    0.0553   -0.8250   -0.7697   -0.8250
M  SDI   3  4    2.0881    1.6500    2.9131    1.6500
M  END
>  <MOL_ID>
marinedrugs-11-02574-s001

>  <DOI>
10.3390/md11072574

$$$$

File : marinedrugs-11-02574-s001-mod.mol

 32 33  0  0  0  0  0  0  0  0999 V2000
   -0.0167    1.3776    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1443   -0.6632   -0.0120 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.3054   -0.0383   -0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3651    1.3426   -0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1850    2.0698    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6964    2.0488   -0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1226   -2.1280   -0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9690   -8.7301   -5.8186 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9466  -10.2369   -5.8255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2591  -10.9210   -5.8172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2313  -12.3074   -5.8245 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9885  -12.9564   -5.8396 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1164  -12.2728   -5.8467 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.1280  -10.9543   -5.8459 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3896  -12.9973   -5.8618 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8196  -13.2427   -7.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1493  -13.9994   -7.3253 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728  -14.2411   -8.7512 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3613  -13.3147   -9.4159 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7273  -13.5792  -10.7270 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2970  -14.7492  -11.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5470  -15.6080  -10.6603 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.1847  -15.3921   -9.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1100  -16.8368  -11.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1012   -2.6312   -1.4634 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0785   -4.1610   -1.4704 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0571   -4.6641   -2.9152 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0344   -6.1939   -2.9221 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0131   -6.6971   -4.3669 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9903   -8.2269   -4.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7273    7.0698    5.0096 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  3  8  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 23 25  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
  8 26  1  0
  9 31  1  0
M  CHG  4   3   1  14   1  23   1  32  -1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  6  26  27  28  29  30  31
M  SBL   1  2  32  33
M  SMT   1 (CH2)6
M  SBV   1 32   -8.0340    6.2699
M  SBV   1 33   -9.3299    7.4466
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  1  32
M  SMT   2 (Br-)
M  STY  1   3 SRU
M  SLB  1   3   3
M  SCN  1   3 HT
M  SAL   3  9  31   9  10  11  12  13  14  15   8
M  SBL   3  2  16   8
M  SMT   3 63
M  SDI   3  4    0.0553   -0.8250   -0.7697   -0.8250
M  SDI   3  4    2.0881    1.6500    2.9131    1.6500
M  END
>  <MOL_ID>
marinedrugs-11-02574-s001-mod

>  <DOI>
10.3390/md11072574

$$$$

File : marinedrugs-11-02501-s004.mol

 18 20  0  0  0  0  0  0  0  0999 V2000
   -2.2337    1.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2337    0.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5192   -0.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8048    0.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8048    1.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5192    1.5151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0903   -0.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6242    0.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6242    1.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0903    1.5151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5192   -0.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8048   -0.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1232   -0.9318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2075   -0.3057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9558   -0.9392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4601   -1.5151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5192   -1.0894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2337   -1.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  3 11  1  1
  4 12  1  1
 14 15  1  0
 13 15  1  0
  7 13  1  0
  8 14  1  0
 13 16  1  6
 15 17  1  1
 17 18  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  17  18
M  SBL   1  1  19
M  SMT   1 OMe
M  SBV   1 19   -7.8651    5.0156
M  END
>  <MOL_ID>
marinedrugs-11-02501-s004

>  <DOI>
10.3390/md11072501

$$$$

File : marinedrugs-11-02501-s004-mod.mol

 18 20  0  0  0  0  0  0  0  0999 V2000
   -0.0187    1.5289    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8870   -0.5282    1.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2644    0.0308    1.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4125    1.3388    0.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4041    2.0330   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2639   -0.8591    0.6188 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3285   -0.4923   -0.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6008    0.9427   -0.4881 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7709    1.8978    0.4118 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1446   -0.1502    2.4931 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6353    0.2100    2.6622 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3287   -2.4038    0.6957 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1314   -1.5440   -0.3995 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9168   -2.6781    0.5043 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5919   -3.0523   -0.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5756   -2.5203    1.7267 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0009   -2.5359    1.6251 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  3 11  1  0
  4 12  1  0
 14 15  1  0
 13 15  1  0
  7 13  1  0
  8 14  1  0
 13 16  1  0
 15 17  1  0
 17 18  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  17  18
M  SBL   1  1  19
M  SMT   1 OMe
M  SBV   1 19   -7.8651    5.0156
M  END
>  <MOL_ID>
marinedrugs-11-02501-s004-mod

>  <DOI>
10.3390/md11072501

$$$$

File : marinedrugs-11-02501-s003.mol

 21 23  0  0  0  0  0  0  0  0999 V2000
   -2.2337    1.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2337    0.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5192   -0.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8048    0.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8048    1.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5192    1.6219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0903   -0.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6242    0.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6242    1.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0903    1.6219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5192   -0.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8048   -0.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1232   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2075   -0.1990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9558   -0.8325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5912   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0903   -1.6219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3380    0.7969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0525    0.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5192   -0.9826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2337   -1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  3 11  1  1
  4 12  1  1
  7 13  1  6
  8 14  1  6
 14 15  1  0
 13 15  1  0
 13 16  1  6
 13 17  1  1
  8 18  1  1
 18 19  1  0
 15 20  1  1
 20 21  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  18  19
M  SBL   1  1  20
M  SMT   1 OMe
M  SBV   1 20   -7.7973    6.0769
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  20  21
M  SBL   2  1  22
M  SMT   2 OMe
M  SBV   2 22   -7.9476    5.5142
M  END
>  <MOL_ID>
marinedrugs-11-02501-s003

>  <DOI>
10.3390/md11072501

$$$$

File : marinedrugs-11-02501-s003-mod.mol

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.0554    1.5568    0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0944    0.0254    0.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8732   -0.4500   -1.1631 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3131    0.0322   -1.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4481    1.4016   -0.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4635    2.0792   -0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9741   -0.0616   -2.4583 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3730    0.5805   -2.5132 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3406    2.0082   -1.9609 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8347    2.0236   -0.5199 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8554   -1.9791   -1.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0696   -0.9287   -0.1861 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2098    0.6983   -3.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5796    0.7158   -3.9489 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3350    1.1992   -4.4898 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4385    1.8773   -2.9599 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5367    0.0279   -4.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3667   -0.2244   -1.8755 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6793    0.3397   -1.9064 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1422    0.6795   -5.8070 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0851    1.1624   -6.7661 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  3 11  1  0
  4 12  1  0
  7 13  1  0
  8 14  1  0
 14 15  1  0
 13 15  1  0
 13 16  1  0
 13 17  1  0
  8 18  1  0
 18 19  1  0
 15 20  1  0
 20 21  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  18  19
M  SBL   1  1  20
M  SMT   1 OMe
M  SBV   1 20   -7.7973    6.0769
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  20  21
M  SBL   2  1  22
M  SMT   2 OMe
M  SBV   2 22   -7.9476    5.5142
M  END
>  <MOL_ID>
marinedrugs-11-02501-s003-mod

>  <DOI>
10.3390/md11072501

$$$$

File : marinedrugs-11-02501-s002.mol

 18 20  0  0  0  0  0  0  0  0999 V2000
   -2.1431    1.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1431    0.1922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286   -0.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142    0.1922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142    1.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286    1.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003   -0.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7148    0.1922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7148    1.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003    1.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286   -1.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142   -0.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2138   -1.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2982   -0.3912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0464   -1.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5006   -1.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286    0.6047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1431    0.1922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  3 11  1  1
  4 12  1  1
  7 13  1  6
  8 14  1  6
 14 15  1  0
 13 15  1  0
 13 16  1  6
  8 17  1  1
 17 18  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  17  18
M  SBL   1  1  19
M  SMT   1 OMe
M  SBV   1 19   -6.8817    4.1316
M  END
>  <MOL_ID>
marinedrugs-11-02501-s002

>  <DOI>
10.3390/md11072501

$$$$

File : marinedrugs-11-02501-s002-mod.mol

 18 20  0  0  0  0  0  0  0  0999 V2000
    0.0554    1.5568    0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0944    0.0254    0.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8732   -0.4500   -1.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3131    0.0323   -1.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4481    1.4016   -0.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4635    2.0792   -0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9741   -0.0616   -2.4583 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3730    0.5805   -2.5132 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3406    2.0082   -1.9610 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8347    2.0236   -0.5199 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8554   -1.9791   -1.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0696   -0.9286   -0.1861 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2098    0.6983   -3.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5796    0.7158   -3.9489 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3350    1.1992   -4.4899 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4385    1.8773   -2.9599 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3667   -0.2244   -1.8755 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6793    0.3397   -1.9064 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  3 11  1  0
  4 12  1  0
  7 13  1  0
  8 14  1  0
 14 15  1  0
 13 15  1  0
 13 16  1  0
  8 17  1  0
 17 18  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  17  18
M  SBL   1  1  19
M  SMT   1 OMe
M  SBV   1 19   -6.8817    4.1316
M  END
>  <MOL_ID>
marinedrugs-11-02501-s002-mod

>  <DOI>
10.3390/md11072501

$$$$

File : marinedrugs-11-02472-s001.mol

 60 63  0  0  0  0  0  0  0  0999 V2000
   -7.5461    2.2687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8317    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1172    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4027    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6882    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9738    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2593    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5448    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8304    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1159    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4014    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3131    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0275    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7420    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4565    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1709    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8854    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5999    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9738    3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2593    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1159    3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0275    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7420    3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3143    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7268    2.9832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5237    2.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8977    1.6854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5237    1.9447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1071    1.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5237    0.7780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9040    1.1478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9362    0.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9040    0.3228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7227   -0.7334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9525   -1.0290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9957   -1.8529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7926   -2.0664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2419   -1.3745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7420    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7420    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4565   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4565   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1709   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1709   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8854   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5999   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0275    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7420   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3143   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5999   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8854   -3.5062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3322    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6185    1.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0448    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6689    1.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5465    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9040    2.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1903    2.4752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8774   -2.8314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5911   -3.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
  6 19  1  0
  7 20  2  0
 10 21  1  0
 13 22  1  0
 14 23  1  0
 18 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  2  0
 26 28  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 30 32  1  0
 31 33  1  0
 32 33  2  0
 32 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 34  1  0
 22 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 39 47  2  0
 41 48  1  0
 46 49  1  0
 49 36  1  0
 46 50  1  0
 45 51  2  0
  5 52  1  0
 52 53  1  0
 11 54  1  0
 54 55  1  0
  1 56  1  0
  1 57  1  0
 57 58  2  0
 49 59  1  0
 59 60  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  52  53
M  SBL   1  1  55
M  SMT   1 OMe
M  SBV   1 55   -8.6915    7.1303
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  54  55
M  SBL   2  1  57
M  SMT   2 OMe
M  SBV   2 57   -8.6910    7.1303
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  1  56
M  SBL   3  1  59
M  SMT   3 Me
M  SBV   3 59   -9.0480    6.5115
M  STY  1   4 SUP
M  SLB  1   4   4
M  SAL   4  2  57  58
M  SBL   4  1  60
M  SMT   4 CHO
M  SBV   4 60   -9.4054    7.9551
M  STY  1   5 SUP
M  SLB  1   5   5
M  SAL   5  2  59  60
M  SBL   5  1  62
M  SMT   5 OMe
M  SBV   5 62   -8.4845    7.1864
M  END
>  <MOL_ID>
marinedrugs-11-02472-s001

>  <DOI>
10.3390/md11072472

$$$$

File : marinedrugs-11-02472-s001-mod.mol

 60 63  0  0  0  0  0  0  0  0999 V2000
    7.6050  -15.0901    3.2268 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2005  -14.0096    2.4476 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9165  -13.7925    2.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4786  -12.6230    1.3932 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5829  -13.1207    0.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0377  -11.9235   -0.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1829  -11.1629   -1.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0503   -9.6852   -1.4062 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3444   -9.1610   -2.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2098   -7.6608   -2.3005 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5443   -7.1121   -2.8093 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4096   -5.6119   -3.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7104   -5.0840   -3.6867 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7556   -5.4354   -5.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4731   -6.1718   -5.5665 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7626   -7.1365   -6.7185 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2327   -8.4557   -6.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2426   -9.5454   -6.9287 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1007  -12.4187   -1.6279 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2068  -11.7374   -1.4239 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1267   -7.4269   -3.3555 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7700   -3.6433   -3.5243 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8774   -4.1515   -5.9988 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7108  -10.8167   -6.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7358  -12.0133   -6.9578 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2252  -12.9152   -6.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1791  -10.9484   -5.1299 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5068  -12.2454   -4.9359 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0663  -12.7946   -3.6833 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3769  -12.0665   -2.6372 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3353  -14.0813   -3.4155 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8650  -12.8849   -1.6768 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8347  -14.1514   -2.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3442  -12.4469   -0.3486 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3848  -11.1991    0.0601 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8768  -11.1748    1.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1400  -12.4409    1.6735 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8046  -13.2348    0.6349 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1535   -3.1761   -2.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5183   -4.1309   -1.2188 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5227   -3.4614   -0.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3284   -3.9908    1.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2299   -5.1763    1.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7079   -6.3986    1.4872 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5829   -7.5515    1.7053 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9827   -8.9266    1.8412 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2068   -1.9844   -2.1344 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8513   -3.7522   -0.7170 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0885   -9.9403    2.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9612   -8.9264    2.9802 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7846   -7.4005    1.7767 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3438  -13.9547   -0.6190 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7808  -15.2526   -0.8205 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5559   -7.3305   -1.8239 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7769   -7.8538   -2.3506 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6048  -15.9859    3.8126 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9171  -15.3151    3.4376 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2695  -16.2563    4.1165 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0455  -10.2901    3.5318 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3169  -10.6397    4.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
  6 19  1  0
  7 20  2  0
 10 21  1  0
 13 22  1  0
 14 23  1  0
 18 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  2  0
 26 28  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 30 32  1  0
 31 33  1  0
 32 33  2  0
 32 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 34  1  0
 22 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 39 47  2  0
 41 48  1  0
 46 49  1  0
 49 36  1  0
 46 50  1  0
 45 51  2  0
  5 52  1  0
 52 53  1  0
 11 54  1  0
 54 55  1  0
  1 56  1  0
  1 57  1  0
 57 58  2  0
 49 59  1  0
 59 60  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  52  53
M  SBL   1  1  55
M  SMT   1 OMe
M  SBV   1 55   -8.6915    7.1303
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  54  55
M  SBL   2  1  57
M  SMT   2 OMe
M  SBV   2 57   -8.6910    7.1303
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  1  56
M  SBL   3  1  59
M  SMT   3 Me
M  SBV   3 59   -9.0480    6.5115
M  STY  1   4 SUP
M  SLB  1   4   4
M  SAL   4  2  57  58
M  SBL   4  1  60
M  SMT   4 CHO
M  SBV   4 60   -9.4054    7.9551
M  STY  1   5 SUP
M  SLB  1   5   5
M  SAL   5  2  59  60
M  SBL   5  1  62
M  SMT   5 OMe
M  SBV   5 62   -8.4845    7.1864
M  END
>  <MOL_ID>
marinedrugs-11-02472-s001-mod

>  <DOI>
10.3390/md11072472

$$$$

File : marinedrugs-11-02444-s004.mol

 89 92  0  0  0  0  0  0  0  0999 V2000
    1.6855    4.1968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2731    3.4824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0663    3.7091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2766    4.1968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4835    3.9703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0976    2.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3147    1.4410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4783    1.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763    1.4410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6888    2.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8957    1.9287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6888    2.9801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5091    0.0897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9216   -0.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1285   -0.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3305   -0.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0819    0.0897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7112   -0.1370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0819    0.9145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0352   -2.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4476   -2.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6545   -2.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8566   -2.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4441   -2.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2372   -2.2817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4441   -1.2301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9679    3.4676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0694   -0.6065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6569    0.1079    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3713    0.5204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0576   -0.3046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2444    0.8224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5806    0.8224    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
   -4.4157   -3.1131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7560   -2.5236    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1665   -2.1833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3454   -2.8640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0963   -1.9343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7769   -1.9343    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6992    1.9420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1403    1.4411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4806    2.0305    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8911    2.3709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0700    1.6902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8209    2.6199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5015    2.6199    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    0.9699    3.7856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8323   -2.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7606    1.4202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3481    2.1347    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0626    2.5472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6337    1.7222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9356    2.8492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1106    2.8492    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0642   -4.8168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4767   -4.1023    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7623   -3.6898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1912   -4.5148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8892   -3.3878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7142   -3.3878    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    0.3044    3.1386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0359    3.7280    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5536    4.0683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6253    3.3877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3762    4.3175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0568    4.3175    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8895   -0.9682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2298   -0.3788    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6404   -0.0385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8192   -0.7191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5701    0.2106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2507    0.2106    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5380   -2.6718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9505   -1.9573    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2360   -1.5448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6650   -2.3698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3630   -1.2428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1880   -1.2428    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3063   -0.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6335    4.8168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7769    4.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0624    4.8168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3480    4.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3737   -3.4171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7708   -3.0200    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3737   -2.6229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1679   -3.4171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1679   -2.6229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7102   -2.7683    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  4  5  1  0
  5  1  1  0
  6  7  1  0
 10 11  1  0
 11  6  1  0
 10 12  1  0
  3 12  1  0
 13 14  1  0
 17 18  1  0
 18 13  1  0
 17 19  1  0
  8 19  1  0
 20 21  1  0
 24 25  1  0
 25 20  1  0
 24 26  1  0
 15 26  1  0
 21 22  1  1
 24 23  1  1
 22 23  1  1
 14 15  1  1
 15 16  1  1
 17 16  1  1
  7  8  1  1
  8  9  1  1
 10  9  1  1
  2  3  1  1
  3 27  1  1
  4 27  1  1
  9 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  2  0
 29 32  1  0
 32 33  1  0
 34 35  1  0
 35 36  2  0
 35 37  2  0
 35 38  1  0
 38 39  1  0
 21 34  1  0
  6 40  1  0
 41 42  1  0
 42 43  2  0
 42 44  2  0
 42 45  1  0
 45 46  1  0
  7 41  1  0
  1 47  1  0
 20 48  1  0
 27 49  1  0
 49 50  1  0
 50 51  2  0
 50 52  2  0
 50 53  1  0
 53 54  1  0
 23 55  1  0
 55 56  1  0
 56 57  2  0
 56 58  2  0
 56 59  1  0
 59 60  1  0
 61 62  1  0
 62 63  2  0
 62 64  2  0
 62 65  1  0
 65 66  1  0
  2 61  1  0
 67 68  1  0
 68 69  2  0
 68 70  2  0
 68 71  1  0
 71 72  1  0
 14 67  1  0
 16 73  1  0
 73 74  1  0
 74 75  2  0
 74 76  2  0
 74 77  1  0
 77 78  1  0
 13 79  1  0
  4 80  1  0
 80 83  1  0
 81 82  1  0
 82 83  1  0
 84 85  1  0
 85 86  2  0
 85 87  2  0
 85 88  1  0
 88 89  1  0
 22 84  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  6  28  29  30  31  32  33
M  SBL   1  1  31
M  SMT   1 OSO3Na
M  SBV   1 31   -7.2418    3.9779
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  6  34  35  36  37  38  39
M  SBL   2  1  42
M  SMT   2 OSO3Na
M  SBV   2 42   -8.0029    5.6816
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  1  40
M  SBL   3  1  43
M  SMT   3 Me
M  SBV   3 43   -7.8317    5.8121
M  STY  1   4 SUP
M  SLB  1   4   4
M  SAL   4  6  41  42  43  44  45  46
M  SBL   4  1  49
M  SMT   4 OSO3Na
M  SBV   4 49   -7.8604    6.0255
M  STY  1   5 SUP
M  SLB  1   5   5
M  SAL   5  1  47
M  SBL   5  1  50
M  SMT   5 Me
M  SBV   5 50   -7.7505    5.6142
M  STY  1   6 SUP
M  SLB  1   6   6
M  SAL   6  1  48
M  SBL   6  1  51
M  SMT   6 Me
M  SBV   6 51   -7.8319    5.8128
M  STY  1   7 SUP
M  SLB  1   7   7
M  SAL   7  6  49  50  51  52  53  54
M  SBL   7  1  52
M  SMT   7 OSO3Na
M  SBV   7 52   -7.2422    3.9780
M  STY  1   8 SUP
M  SLB  1   8   8
M  SAL   8  6  55  56  57  58  59  60
M  SBL   8  1  58
M  SMT   8 OSO3Na
M  SBV   8 58   -7.2425    3.9780
M  STY  1   9 SUP
M  SLB  1   9   9
M  SAL   9  6  61  62  63  64  65  66
M  SBL   9  1  69
M  SMT   9 OSO3Na
M  SBV   9 69   -8.0035    5.6815
M  STY  1  10 SUP
M  SLB  1  10  10
M  SAL  10  6  67  68  69  70  71  72
M  SBL  10  1  75
M  SMT  10 OSO3Na
M  SBV  10 75   -8.0027    5.6818
M  STY  1  11 SUP
M  SLB  1  11  11
M  SAL  11  6  73  74  75  76  77  78
M  SBL  11  1  76
M  SMT  11 OSO3Na
M  SBV  11 76   -7.2423    3.9783
M  STY  1  12 SUP
M  SLB  1  12  12
M  SAL  12  1  79
M  SBL  12  1  82
M  SMT  12 Me
M  SBV  12 82   -7.8320    5.8128
M  STY  1  13 SUP
M  SLB  1  13  13
M  SAL  13  4  80  81  82  83
M  SBL  13  1  83
M  SMT  13 OPr
M  SBV  13 83   -6.6780    6.6454
M  STY  1  14 SUP
M  SLB  1  14  14
M  SAL  14  6  84  85  86  87  88  89
M  SBL  14  1  92
M  SMT  14 OSO3Na
M  SBV  14 92   -7.7541    5.1511
M  STY  1  15 SRU
M  SLB  1  15  15
M  SCN  1  15 HT
M  SAL  15 15  73  67  40  79  28  41   6   7   8   9  10  11  13  14  15
M  SAL  15  5  16  17  18  19  26
M  SBL  15  2   7  17
M  SMT  15 3
M  SDI  15  4    1.2764    2.5677    2.1013    2.5677
M  SDI  15  4   -1.0317   -1.6425   -1.8565   -1.6425
M  END
>  <MOL_ID>
marinedrugs-11-02444-s004

>  <DOI>
10.3390/md11072444

$$$$

File : marinedrugs-11-02444-s004-mod.mol

 89 92  0  0  0  0  0  0  0  0999 V2000
    1.6855    4.1968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2731    3.4824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0663    3.7091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2766    4.1968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4835    3.9703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0976    2.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3147    1.4410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4783    1.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763    1.4410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6888    2.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8957    1.9287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6888    2.9801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5091    0.0897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9216   -0.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1285   -0.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3305   -0.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0819    0.0897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7112   -0.1370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0819    0.9145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0352   -2.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4476   -2.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6545   -2.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8566   -2.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4441   -2.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2372   -2.2817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4441   -1.2301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9679    3.4676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0694   -0.6065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6569    0.1079    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3713    0.5204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0576   -0.3046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2444    0.8224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5806    0.8224    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
   -4.4157   -3.1131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7560   -2.5236    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1665   -2.1833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3454   -2.8640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0963   -1.9343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7769   -1.9343    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6992    1.9420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1403    1.4411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4806    2.0305    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8911    2.3709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0700    1.6902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8209    2.6199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5015    2.6199    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    0.9699    3.7856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8323   -2.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7606    1.4202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3481    2.1347    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0626    2.5472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6337    1.7222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9356    2.8492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1106    2.8492    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0642   -4.8168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4767   -4.1023    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7623   -3.6898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1912   -4.5148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8892   -3.3878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7142   -3.3878    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    0.3044    3.1386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0359    3.7280    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5536    4.0683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6253    3.3877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3762    4.3175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0568    4.3175    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8895   -0.9682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2298   -0.3788    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6404   -0.0385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8192   -0.7191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5701    0.2106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2507    0.2106    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5380   -2.6718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9505   -1.9573    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2360   -1.5448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6650   -2.3698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3630   -1.2428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1880   -1.2428    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3063   -0.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6335    4.8168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7769    4.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0624    4.8168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3480    4.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3737   -3.4171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7708   -3.0200    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3737   -2.6229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1679   -3.4171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1679   -2.6229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7102   -2.7683    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  4  5  1  0
  5  1  1  0
  6  7  1  0
 10 11  1  0
 11  6  1  0
 10 12  1  0
  3 12  1  0
 13 14  1  0
 17 18  1  0
 18 13  1  0
 17 19  1  0
  8 19  1  0
 20 21  1  0
 24 25  1  0
 25 20  1  0
 24 26  1  0
 15 26  1  0
 21 22  1  1
 24 23  1  1
 22 23  1  1
 14 15  1  1
 15 16  1  1
 17 16  1  1
  7  8  1  1
  8  9  1  1
 10  9  1  1
  2  3  1  1
  3 27  1  1
  4 27  1  1
  9 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  2  0
 29 32  1  0
 32 33  1  0
 34 35  1  0
 35 36  2  0
 35 37  2  0
 35 38  1  0
 38 39  1  0
 21 34  1  0
  6 40  1  0
 41 42  1  0
 42 43  2  0
 42 44  2  0
 42 45  1  0
 45 46  1  0
  7 41  1  0
  1 47  1  0
 20 48  1  0
 27 49  1  0
 49 50  1  0
 50 51  2  0
 50 52  2  0
 50 53  1  0
 53 54  1  0
 23 55  1  0
 55 56  1  0
 56 57  2  0
 56 58  2  0
 56 59  1  0
 59 60  1  0
 61 62  1  0
 62 63  2  0
 62 64  2  0
 62 65  1  0
 65 66  1  0
  2 61  1  0
 67 68  1  0
 68 69  2  0
 68 70  2  0
 68 71  1  0
 71 72  1  0
 14 67  1  0
 16 73  1  0
 73 74  1  0
 74 75  2  0
 74 76  2  0
 74 77  1  0
 77 78  1  0
 13 79  1  0
  4 80  1  0
 80 83  1  0
 81 82  1  0
 82 83  1  0
 84 85  1  0
 85 86  2  0
 85 87  2  0
 85 88  1  0
 88 89  1  0
 22 84  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  6  28  29  30  31  32  33
M  SBL   1  1  31
M  SMT   1 OSO3Na
M  SBV   1 31   -7.2418    3.9779
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  6  34  35  36  37  38  39
M  SBL   2  1  42
M  SMT   2 OSO3Na
M  SBV   2 42   -8.0029    5.6816
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  1  40
M  SBL   3  1  43
M  SMT   3 Me
M  SBV   3 43   -7.8317    5.8121
M  STY  1   4 SUP
M  SLB  1   4   4
M  SAL   4  6  41  42  43  44  45  46
M  SBL   4  1  49
M  SMT   4 OSO3Na
M  SBV   4 49   -7.8604    6.0255
M  STY  1   5 SUP
M  SLB  1   5   5
M  SAL   5  1  47
M  SBL   5  1  50
M  SMT   5 Me
M  SBV   5 50   -7.7505    5.6142
M  STY  1   6 SUP
M  SLB  1   6   6
M  SAL   6  1  48
M  SBL   6  1  51
M  SMT   6 Me
M  SBV   6 51   -7.8319    5.8128
M  STY  1   7 SUP
M  SLB  1   7   7
M  SAL   7  6  49  50  51  52  53  54
M  SBL   7  1  52
M  SMT   7 OSO3Na
M  SBV   7 52   -7.2422    3.9780
M  STY  1   8 SUP
M  SLB  1   8   8
M  SAL   8  6  55  56  57  58  59  60
M  SBL   8  1  58
M  SMT   8 OSO3Na
M  SBV   8 58   -7.2425    3.9780
M  STY  1   9 SUP
M  SLB  1   9   9
M  SAL   9  6  61  62  63  64  65  66
M  SBL   9  1  69
M  SMT   9 OSO3Na
M  SBV   9 69   -8.0035    5.6815
M  STY  1  10 SUP
M  SLB  1  10  10
M  SAL  10  6  67  68  69  70  71  72
M  SBL  10  1  75
M  SMT  10 OSO3Na
M  SBV  10 75   -8.0027    5.6818
M  STY  1  11 SUP
M  SLB  1  11  11
M  SAL  11  6  73  74  75  76  77  78
M  SBL  11  1  76
M  SMT  11 OSO3Na
M  SBV  11 76   -7.2423    3.9783
M  STY  1  12 SUP
M  SLB  1  12  12
M  SAL  12  1  79
M  SBL  12  1  82
M  SMT  12 Me
M  SBV  12 82   -7.8320    5.8128
M  STY  1  13 SUP
M  SLB  1  13  13
M  SAL  13  4  80  81  82  83
M  SBL  13  1  83
M  SMT  13 OPr
M  SBV  13 83   -6.6780    6.6454
M  STY  1  14 SUP
M  SLB  1  14  14
M  SAL  14  6  84  85  86  87  88  89
M  SBL  14  1  92
M  SMT  14 OSO3Na
M  SBV  14 92   -7.7541    5.1511
M  STY  1  15 SRU
M  SLB  1  15  15
M  SCN  1  15 HT
M  SAL  15 15  73  67  40  79  28  41   6   7   8   9  10  11  13  14  15
M  SAL  15  5  16  17  18  19  26
M  SBL  15  2   7  17
M  SMT  15 3
M  SDI  15  4    1.2764    2.5677    2.1013    2.5677
M  SDI  15  4   -1.0317   -1.6425   -1.8565   -1.6425
M  END
>  <MOL_ID>
marinedrugs-11-02444-s004-mod

>  <DOI>
10.3390/md11072444

$$$$

File : marinedrugs-11-02444-s003.mol

 55 59  0  0  0  0  0  0  0  0999 V2000
    0.9819    3.7275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    3.0131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3626    3.2398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1607    3.0131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5733    3.7275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7800    3.5009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    2.1881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6062    1.6857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0187    0.9712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2255    1.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5726    0.9712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9852    1.6857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1918    1.4590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9852    2.5107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0187    0.1462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2134   -0.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6259   -1.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8326   -0.8681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0346   -1.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6220   -0.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4153   -0.6069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6259   -1.9198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6220    0.4447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7396   -2.5253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1521   -3.2398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3589   -3.0131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5608   -3.2398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1482   -2.5253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9415   -2.7519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1521   -4.0648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1482   -1.7003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1675    0.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5800   -0.2845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3781   -0.0754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1713   -0.2845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7589    0.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9607    0.2210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1675    1.2550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9682   -0.0709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5733    4.5525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7906   -0.7898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9576    3.2266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7639   -3.0262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7714   -3.7275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7714   -4.5525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2377   -0.8812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7831   -0.0709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2660    3.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4032    1.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0106   -0.5929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5368   -2.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1566    0.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3597    0.1884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7400   -0.1814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5368    0.0321    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  5  6  1  0
  6  1  1  0
  2  7  1  0
  8  9  1  0
 12 13  1  0
 13  8  1  0
 12 14  1  0
  3 14  1  0
  9 15  1  0
 16 17  1  0
 20 21  1  0
 21 16  1  0
 17 22  1  0
 20 23  1  0
 10 23  1  0
 24 25  1  0
 28 29  1  0
 29 24  1  0
 25 30  1  0
 28 31  1  0
 18 31  1  0
 35 36  1  0
 36 37  1  0
 37 32  1  0
 32 38  1  0
 35 39  1  0
 11 38  1  0
  5 40  1  0
 34 41  1  0
  4 42  1  0
 27 43  1  0
 26 44  1  0
 44 45  1  0
 19 46  1  0
 25 26  1  1
 28 27  1  1
 26 27  1  1
 17 18  1  1
 18 19  1  1
 20 19  1  1
  9 10  1  1
 10 11  1  1
 12 11  1  1
  2  3  1  1
  3  4  1  1
  4  5  1  1
 35 34  1  1
 34 33  1  1
 32 33  1  1
 33 47  1  0
  1 48  1  0
  8 49  1  0
 16 50  1  0
 24 51  1  0
 36 52  1  0
 52 53  2  0
 52 54  1  0
 54 55  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  1  48
M  SBL   1  1  52
M  SMT   1 Me
M  SBV   1 52   -9.3034    5.8543
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  1  49
M  SBL   2  1  53
M  SMT   2 Me
M  SBV   2 53   -9.3846    6.0523
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  1  50
M  SBL   3  1  54
M  SMT   3 Me
M  SBV   3 54   -9.3848    6.0530
M  STY  1   4 SUP
M  SLB  1   4   4
M  SAL   4  1  51
M  SBL   4  1  55
M  SMT   4 Me
M  SBV   4 55   -9.3848    6.0530
M  STY  1   5 SUP
M  SLB  1   5   5
M  SAL   5  4  52  53  54  55
M  SBL   5  1  56
M  SMT   5 COONa
M  SBV   5 56   -8.1899    6.2375
M  END
>  <MOL_ID>
marinedrugs-11-02444-s003

>  <DOI>
10.3390/md11072444

$$$$

File : marinedrugs-11-02444-s003-mod.mol

 55 59  0  0  0  0  0  0  0  0999 V2000
   -1.0302    1.1043    0.7233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7487   -0.3933    0.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0558   -0.6297   -0.7063 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3418    0.2006   -0.6493 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9796    1.6752   -0.4543 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2062    1.8207    0.7385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9848   -1.1065    0.5020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1364   -3.0637   -3.9466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5662   -4.4804   -4.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9006   -4.4670   -3.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9885   -3.9119   -2.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3582   -2.5172   -2.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9954   -2.5959   -2.6037 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3862   -2.0158   -0.8145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6533   -4.9284   -5.4086 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4736   -6.5283   -7.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0821   -7.9328   -7.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2022   -7.9738   -6.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6329   -7.5585   -4.7695 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0031   -6.1685   -4.8916 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9912   -6.1924   -5.9003 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6172   -8.2483   -8.4606 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4203   -5.7978   -3.6406 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2993   -8.7398   -6.4306 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8082  -10.1757   -6.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0224  -10.8724   -5.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5281  -10.8172   -5.4960 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1073   -9.3565   -5.6780 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8976   -8.7593   -6.7080 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1973  -10.1572   -5.9444 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7270   -9.3002   -6.0433 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1247   -5.6988   -0.5965 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2574   -6.7324    0.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1617   -7.6802    0.9209 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0177   -6.8590    1.8900 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8169   -5.8206    1.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9178   -4.9918    0.3591 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2850   -4.7769   -1.2944 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1707   -6.1948    2.8300 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2603    2.5039   -0.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571   -8.6030    1.6578 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0656    0.0443   -1.8715 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2804  -11.5395   -6.7039 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4400  -12.2354   -5.0645 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3362  -12.7806   -3.7477 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6380   -8.4994   -4.3608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6361   -6.0648    1.0201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8822    1.5819   -0.4543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3752   -2.1338   -4.8935 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5415   -5.5183   -7.6276 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5521   -7.9691   -5.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6169   -4.9696    2.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3753   -3.7904    2.1561 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5979   -5.5215    2.7821 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5968   -4.3159    4.0104 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  5  6  1  0
  6  1  1  0
  2  7  1  0
  8  9  1  0
 12 13  1  0
 13  8  1  0
 12 14  1  0
  3 14  1  0
  9 15  1  0
 16 17  1  0
 20 21  1  0
 21 16  1  0
 17 22  1  0
 20 23  1  0
 10 23  1  0
 24 25  1  0
 28 29  1  0
 29 24  1  0
 25 30  1  0
 28 31  1  0
 18 31  1  0
 35 36  1  0
 36 37  1  0
 37 32  1  0
 32 38  1  0
 35 39  1  0
 11 38  1  0
  5 40  1  0
 34 41  1  0
  4 42  1  0
 27 43  1  0
 26 44  1  0
 44 45  1  0
 19 46  1  0
 25 26  1  0
 28 27  1  0
 26 27  1  0
 17 18  1  0
 18 19  1  0
 20 19  1  0
  9 10  1  0
 10 11  1  0
 12 11  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
 35 34  1  0
 34 33  1  0
 32 33  1  0
 33 47  1  0
  1 48  1  0
  8 49  1  0
 16 50  1  0
 24 51  1  0
 36 52  1  0
 52 53  2  0
 52 54  1  0
 54 55  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  1  48
M  SBL   1  1  52
M  SMT   1 Me
M  SBV   1 52   -9.3034    5.8543
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  1  49
M  SBL   2  1  53
M  SMT   2 Me
M  SBV   2 53   -9.3846    6.0523
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  1  50
M  SBL   3  1  54
M  SMT   3 Me
M  SBV   3 54   -9.3848    6.0530
M  STY  1   4 SUP
M  SLB  1   4   4
M  SAL   4  1  51
M  SBL   4  1  55
M  SMT   4 Me
M  SBV   4 55   -9.3848    6.0530
M  STY  1   5 SUP
M  SLB  1   5   5
M  SAL   5  4  52  53  54  55
M  SBL   5  1  56
M  SMT   5 COONa
M  SBV   5 56   -8.1899    6.2375
M  END
>  <MOL_ID>
marinedrugs-11-02444-s003-mod

>  <DOI>
10.3390/md11072444

$$$$

File : marinedrugs-11-02444-s002.mol

 42 45  0  0  0  0  0  0  0  0999 V2000
    2.0190    3.7378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6065    3.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3998    3.2501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1978    3.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6104    3.7378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8171    3.5112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6065    2.1984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4309    1.6960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0184    0.9815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8116    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6097    0.9815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0223    1.6960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2290    1.4693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0223    2.5210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0184    0.1565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6712   -0.3906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0837   -1.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2905   -0.8784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4924   -1.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0189   -0.4066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8731   -0.6172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0837   -1.9301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5981    0.4113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1975   -2.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6100   -3.2501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8167   -3.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0187   -3.2501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6061   -2.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3994   -2.7622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6100   -4.0751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6061   -1.7106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2046    1.2653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6104    4.5628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9947    3.2369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2218   -3.0366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2292   -3.7378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2292   -4.5628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3045   -0.8916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3661    1.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4685   -0.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9947   -2.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3032    3.3266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  5  6  1  0
  6  1  1  0
  2  7  1  0
  8  9  1  0
 12 13  1  0
 13  8  1  0
 12 14  1  0
  3 14  1  0
  9 15  1  0
 16 17  1  0
 20 21  1  0
 21 16  1  0
 17 22  1  0
 10 23  1  0
 24 25  1  0
 28 29  1  0
 29 24  1  0
 25 30  1  0
 28 31  1  0
 18 31  1  0
 11 32  1  0
  5 33  1  0
  4 34  1  0
 27 35  1  0
 26 36  1  0
 36 37  1  0
 19 38  1  0
 25 26  1  1
 28 27  1  1
 26 27  1  1
 17 18  1  1
 18 19  1  1
 20 19  1  1
  9 10  1  1
 10 11  1  1
 12 11  1  1
  2  3  1  1
  3  4  1  1
  4  5  1  1
 15 20  1  0
  8 39  1  0
 16 40  1  0
 24 41  1  0
  1 42  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  1  39
M  SBL   1  1  42
M  SMT   1 Me
M  SBV   1 42   -8.2030    5.9183
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  1  40
M  SBL   2  1  43
M  SMT   2 Me
M  SBV   2 43   -8.2033    5.9190
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  1  41
M  SBL   3  1  44
M  SMT   3 Me
M  SBV   3 44   -8.2033    5.9190
M  STY  1   4 SUP
M  SLB  1   4   4
M  SAL   4  1  42
M  SBL   4  1  45
M  SMT   4 Me
M  SBV   4 45   -8.1219    5.7203
M  END
>  <MOL_ID>
marinedrugs-11-02444-s002

>  <DOI>
10.3390/md11072444

$$$$

File : marinedrugs-11-02444-s002-mod.mol

 42 45  0  0  0  0  0  0  0  0999 V2000
   -0.0187    1.5267    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7722   -0.4897   -1.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1813    0.1106   -1.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0763    1.6370   -1.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3225    2.0200    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3374   -0.4996   -0.0463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3562   -2.8128   -4.5152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1916   -4.3335   -4.4518 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1278   -4.6676   -3.7490 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1303   -4.0242   -2.3590 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9147   -2.5154   -2.5032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3141   -2.2749   -3.1919 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8598   -1.9159   -1.2072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1754   -4.8677   -5.7771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3045   -6.7169   -5.8984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2571   -7.2185   -7.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7219   -6.1022   -8.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3449   -5.6653   -7.7370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4662   -5.2237   -6.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9984   -6.2976   -5.4980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5724   -7.5842   -7.7661 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2550   -6.0851   -3.6199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4010   -4.0498  -11.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1990   -4.5881  -12.8949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7655   -5.1091  -13.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5151   -6.1779  -11.9674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7821   -5.5782  -10.5844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1223   -5.0850  -10.5312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4209   -3.5392  -13.8397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6049   -6.5851   -9.5861 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0773   -4.5840   -1.5717 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4790    2.2422   -1.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8849   -0.2773   -2.3885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3917   -7.2852  -12.1851 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5898   -5.6803  -14.3338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2564   -5.5793  -14.8377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4316   -6.7603   -7.8306 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7783   -2.2110   -5.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2722   -5.5360   -5.7996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4535   -2.8724  -11.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7583    2.0338   -1.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  5  6  1  0
  6  1  1  0
  2  7  1  0
  8  9  1  0
 12 13  1  0
 13  8  1  0
 12 14  1  0
  3 14  1  0
  9 15  1  0
 16 17  1  0
 20 21  1  0
 21 16  1  0
 17 22  1  0
 10 23  1  0
 24 25  1  0
 28 29  1  0
 29 24  1  0
 25 30  1  0
 28 31  1  0
 18 31  1  0
 11 32  1  0
  5 33  1  0
  4 34  1  0
 27 35  1  0
 26 36  1  0
 36 37  1  0
 19 38  1  0
 25 26  1  0
 28 27  1  0
 26 27  1  0
 17 18  1  0
 18 19  1  0
 20 19  1  0
  9 10  1  0
 10 11  1  0
 12 11  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
 15 20  1  0
  8 39  1  0
 16 40  1  0
 24 41  1  0
  1 42  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  1  39
M  SBL   1  1  42
M  SMT   1 Me
M  SBV   1 42   -8.2030    5.9183
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  1  40
M  SBL   2  1  43
M  SMT   2 Me
M  SBV   2 43   -8.2033    5.9190
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  1  41
M  SBL   3  1  44
M  SMT   3 Me
M  SBV   3 44   -8.2033    5.9190
M  STY  1   4 SUP
M  SLB  1   4   4
M  SAL   4  1  42
M  SBL   4  1  45
M  SMT   4 Me
M  SBV   4 45   -8.1219    5.7203
M  END
>  <MOL_ID>
marinedrugs-11-02444-s002-mod

>  <DOI>
10.3390/md11072444

$$$$

File : marinedrugs-11-02444-s001.mol

 52 56  0  0  0  0  0  0  0  0999 V2000
    1.4724    3.7275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0599    3.0131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8532    3.2398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6512    3.0131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0638    3.7275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2705    3.5009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0599    2.1881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1157    1.6857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5282    0.9712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2650    1.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0631    0.9712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4757    1.6857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6824    1.4590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4757    2.5107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5282    0.1462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7228   -0.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1353   -1.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3421   -0.8681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5440   -1.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1314   -0.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9248   -0.6069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1353   -1.9198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1314    0.4447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2491   -2.5253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6616   -3.2398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8683   -3.0131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0703   -3.2398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6577   -2.5253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4510   -2.7519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6616   -4.0648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6577   -1.7003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6580    0.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0705   -0.2845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8686   -0.0754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6619   -0.2845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2494    0.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4513    0.2210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6580    1.2550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6619   -1.1095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0638    4.5525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0388    0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0463    0.2165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4481    3.2266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2734   -3.0262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2808   -3.7275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2808   -4.5525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2529   -0.8812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7566    3.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9127    1.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5201   -0.5929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0463   -2.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2811   -0.7895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  5  6  1  0
  6  1  1  0
  2  7  1  0
  8  9  1  0
 12 13  1  0
 13  8  1  0
 12 14  1  0
  3 14  1  0
  9 15  1  0
 16 17  1  0
 20 21  1  0
 21 16  1  0
 17 22  1  0
 20 23  1  0
 10 23  1  0
 24 25  1  0
 28 29  1  0
 29 24  1  0
 25 30  1  0
 28 31  1  0
 18 31  1  0
 35 36  1  0
 36 37  1  0
 37 32  1  0
 32 38  1  0
 35 39  1  0
 11 38  1  0
  5 40  1  0
 37 41  1  0
 36 42  1  0
  4 43  1  0
 27 44  1  0
 26 45  1  0
 45 46  1  0
 19 47  1  0
 25 26  1  1
 28 27  1  1
 26 27  1  1
 17 18  1  1
 18 19  1  1
 20 19  1  1
  9 10  1  1
 10 11  1  1
 12 11  1  1
  2  3  1  1
  3  4  1  1
  4  5  1  1
 32 33  1  1
 35 34  1  1
 34 33  1  1
  1 48  1  0
  8 49  1  0
 16 50  1  0
 24 51  1  0
 34 52  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  1  48
M  SBL   1  1  52
M  SMT   1 Me
M  SBV   1 52   -8.6067    5.6481
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  1  49
M  SBL   2  1  53
M  SMT   2 Me
M  SBV   2 53   -8.6878    5.8461
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  1  50
M  SBL   3  1  54
M  SMT   3 Me
M  SBV   3 54   -8.6880    5.8468
M  STY  1   4 SUP
M  SLB  1   4   4
M  SAL   4  1  51
M  SBL   4  1  55
M  SMT   4 Me
M  SBV   4 55   -8.6880    5.8468
M  STY  1   5 SUP
M  SLB  1   5   5
M  SAL   5  1  52
M  SBL   5  1  56
M  SMT   5 Me
M  SBV   5 56   -7.4784    5.3452
M  END
>  <MOL_ID>
marinedrugs-11-02444-s001

>  <DOI>
10.3390/md11072444

$$$$

File : marinedrugs-11-02444-s001-mod.mol

 52 56  0  0  0  0  0  0  0  0999 V2000
   -0.0187    1.5267    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7722   -0.4897   -1.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1813    0.1106   -1.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0763    1.6370   -1.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3225    2.0200    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3374   -0.4996   -0.0463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3562   -2.8128   -4.5152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1916   -4.3335   -4.4518 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1278   -4.6676   -3.7490 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1303   -4.0242   -2.3590 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9147   -2.5154   -2.5032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3141   -2.2749   -3.1919 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8598   -1.9159   -1.2072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1754   -4.8677   -5.7771 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6896   -7.1352   -7.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8712   -8.6415   -6.8701 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7481   -8.8794   -5.6369 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1004   -8.2021   -4.4252 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9099   -6.7128   -4.7241 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1116   -6.5626   -5.8998 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5021   -9.2070   -8.0209 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2550   -6.0851   -3.6199 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4633  -10.7280   -5.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5216  -12.2265   -4.8355 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4009  -12.5821   -3.8537 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0565  -12.1646   -4.4575 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0934  -10.6685   -4.7799 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1768  -10.4015   -5.6728 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7866  -12.5453   -4.2521 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8626  -10.2831   -5.3953 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3528   -4.6146   -0.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4499   -5.4953    0.0811 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8269   -5.5803    1.4569 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6501   -6.1187    2.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5607   -5.2014    2.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8833   -5.1142    0.5826 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0773   -4.5840   -1.5717 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0050   -6.1502    3.6586 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4790    2.2422   -1.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9660   -4.2039    0.3800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6851   -5.7365    2.7787 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8849   -0.2773   -2.3885 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8207  -12.9058   -5.6563 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4018  -13.9915   -3.6174 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9354  -14.3634   -2.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8304   -8.8031   -4.1644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7583    2.0338   -1.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7783   -2.2110   -5.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0505   -6.4887   -7.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7026   -9.9334   -3.8579 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0225   -6.5241    1.6009 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  5  6  1  0
  6  1  1  0
  2  7  1  0
  8  9  1  0
 12 13  1  0
 13  8  1  0
 12 14  1  0
  3 14  1  0
  9 15  1  0
 16 17  1  0
 20 21  1  0
 21 16  1  0
 17 22  1  0
 20 23  1  0
 10 23  1  0
 24 25  1  0
 28 29  1  0
 29 24  1  0
 25 30  1  0
 28 31  1  0
 18 31  1  0
 35 36  1  0
 36 37  1  0
 37 32  1  0
 32 38  1  0
 35 39  1  0
 11 38  1  0
  5 40  1  0
 37 41  1  0
 36 42  1  0
  4 43  1  0
 27 44  1  0
 26 45  1  0
 45 46  1  0
 19 47  1  0
 25 26  1  0
 28 27  1  0
 26 27  1  0
 17 18  1  0
 18 19  1  0
 20 19  1  0
  9 10  1  0
 10 11  1  0
 12 11  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
 32 33  1  0
 35 34  1  0
 34 33  1  0
  1 48  1  0
  8 49  1  0
 16 50  1  0
 24 51  1  0
 34 52  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  1  48
M  SBL   1  1  52
M  SMT   1 Me
M  SBV   1 52   -8.6067    5.6481
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  1  49
M  SBL   2  1  53
M  SMT   2 Me
M  SBV   2 53   -8.6878    5.8461
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  1  50
M  SBL   3  1  54
M  SMT   3 Me
M  SBV   3 54   -8.6880    5.8468
M  STY  1   4 SUP
M  SLB  1   4   4
M  SAL   4  1  51
M  SBL   4  1  55
M  SMT   4 Me
M  SBV   4 55   -8.6880    5.8468
M  STY  1   5 SUP
M  SLB  1   5   5
M  SAL   5  1  52
M  SBL   5  1  56
M  SMT   5 Me
M  SBV   5 56   -7.4784    5.3452
M  END
>  <MOL_ID>
marinedrugs-11-02444-s001-mod

>  <DOI>
10.3390/md11072444

$$$$

File : marinedrugs-11-02382-s005.mol

 43 42  0  0  0  0  0  0  0  0999 V2000
   -0.3572    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0730    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0730   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5019   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5019    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7875    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2164    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5019    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7875    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2164    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5019    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2164    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5019    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7875    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0730    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3585    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  1  6  1  1
  3  7  2  0
  5  8  1  1
  5  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 10 13  1  6
 13 14  1  0
 14 15  1  0
 16 17  1  0
 17 13  1  0
 15 18  1  0
 18 19  1  0
 20 21  2  0
 21 22  1  0
 22 16  1  0
 21 23  1  0
 24 25  1  0
 22 25  1  1
 17 26  2  0
 18 27  2  0
  9 28  2  0
 11 29  2  0
 14 30  1  1
 24 31  1  0
 24 32  1  0
  1 43  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1 11  33  34  35  36  37  38  39  40  41  42  43
M  SBL   1  1  32
M  SMT   1 C11H23
M  SBV   1 32   -4.7149    4.5581
M  END
>  <MOL_ID>
marinedrugs-11-02382-s005

>  <DOI>
10.3390/md11072382

$$$$

File : marinedrugs-11-02382-s005-mod.mol

 43 42  0  0  0  0  0  0  0  0999 V2000
   -4.5338   -2.1305    0.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0667   -2.4218    0.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2637   -2.4258   -0.7516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9375   -2.6622   -0.7122 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1749   -2.7684   -1.9585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6523   -0.8069   -0.3238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8110   -2.2162   -1.8135 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2888   -2.4109   -1.6929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2605   -4.1793   -2.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3690   -4.5137   -3.6250 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3817   -0.9753   -1.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5654   -0.4694   -0.8445 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2858   -5.8852   -4.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3606   -6.7434   -3.4628 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1080   -6.7911   -1.9545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0223   -6.8647   -6.3834 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5028   -5.8826   -5.6243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2332   -7.5328   -1.2800 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2238   -7.7000    0.0574 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5268   -5.4362   -7.9846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6726   -6.0522   -8.5757 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2870   -6.9296   -7.8139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5964   -5.9743   -9.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5787   -8.4606   -9.7666 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1527   -8.3742   -8.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1499   -4.9967   -6.1413 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1471   -7.9793   -1.9405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8959   -5.0140   -1.8724 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3914   -0.2752   -1.2421 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3132   -8.0684   -3.9958 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0689   -8.1349   -9.8850 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3228   -9.8756  -10.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9549   -2.0026    6.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1194   -1.8837    4.8678 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6378   -2.0519    5.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8023   -1.9331    3.9346 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3207   -2.1012    4.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4851   -1.9824    3.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0036   -2.1506    3.3443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1680   -2.0318    2.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6865   -2.1999    2.4110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8509   -2.0811    1.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3694   -2.2493    1.4778 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  1  6  1  0
  3  7  2  0
  5  8  1  0
  5  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 16 17  1  0
 17 13  1  0
 15 18  1  0
 18 19  1  0
 20 21  2  0
 21 22  1  0
 22 16  1  0
 21 23  1  0
 24 25  1  0
 22 25  1  0
 17 26  2  0
 18 27  2  0
  9 28  2  0
 11 29  2  0
 14 30  1  0
 24 31  1  0
 24 32  1  0
  1 43  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1 11  33  34  35  36  37  38  39  40  41  42  43
M  SBL   1  1  32
M  SMT   1 C11H23
M  SBV   1 32   -4.7149    4.5581
M  END
>  <MOL_ID>
marinedrugs-11-02382-s005-mod

>  <DOI>
10.3390/md11072382

$$$$

File : marinedrugs-11-02382-s004.mol

 42 41  0  0  0  0  0  0  0  0999 V2000
   -0.3572    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0730    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0730   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5019   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5019    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7875    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2164    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5019    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7875    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0730    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2164    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5019    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7875    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0730    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3585    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  1  6  1  1
  3  7  2  0
  5  8  1  1
  5  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 10 13  1  6
 13 14  1  0
 14 15  1  0
 16 17  1  0
 17 13  1  0
 15 18  1  0
 18 19  1  0
 20 21  2  0
 21 22  1  0
 22 16  1  0
 21 23  1  0
 24 25  1  0
 22 25  1  1
 17 26  2  0
 18 27  2  0
  9 28  2  0
 11 29  2  0
 25 30  1  0
 14 31  1  1
  1 42  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1 11  32  33  34  35  36  37  38  39  40  41  42
M  SBL   1  1  31
M  SMT   1 C11H23
M  SBV   1 31   -4.5087    5.7544
M  END
>  <MOL_ID>
marinedrugs-11-02382-s004

>  <DOI>
10.3390/md11072382

$$$$

File : marinedrugs-11-02382-s004-mod.mol

 42 41  0  0  0  0  0  0  0  0999 V2000
   -2.4540   -0.3270   -0.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0937   -0.9946   -0.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4935   -1.3468   -1.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7113   -1.9481   -1.4608 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2470   -2.3871   -2.7517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2728    0.9202   -0.9490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0945   -1.0893   -2.4219 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7676   -2.5244   -2.6528 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6452   -3.7192   -3.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9935   -4.3211   -4.2730 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3805   -1.1670   -2.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7036   -1.0556   -2.1912 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4085   -5.6160   -4.6296 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143   -6.7381   -3.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1828   -6.5654   -2.4521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0495   -6.9099   -6.6874 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4395   -5.7861   -6.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0755   -7.5963   -1.8107 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2048   -7.6353   -0.4697 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0392   -5.8677   -8.0375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2326   -6.4177   -8.7483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0193   -7.0752   -8.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3807   -6.4384   -9.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3437   -9.1911   -8.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0221   -8.5661   -8.4868 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9046   -4.9118   -6.8268 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6776   -8.3909   -2.5013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1527   -4.2495   -2.3748 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6833   -0.1750   -2.4454 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1350   -8.7409   -9.9986 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6437   -8.0012   -4.3197 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4947    3.9016    6.7837 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8300    3.6570    5.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4195    3.1048    5.6431 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7548    2.8602    4.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3443    2.3080    4.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6796    2.0634    3.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2691    1.5111    3.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6044    1.2666    2.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1939    0.7143    2.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5292    0.4698    0.8651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1187   -0.0825    1.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  1  6  1  0
  3  7  2  0
  5  8  1  0
  5  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 16 17  1  0
 17 13  1  0
 15 18  1  0
 18 19  1  0
 20 21  2  0
 21 22  1  0
 22 16  1  0
 21 23  1  0
 24 25  1  0
 22 25  1  0
 17 26  2  0
 18 27  2  0
  9 28  2  0
 11 29  2  0
 25 30  1  0
 14 31  1  0
  1 42  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1 11  32  33  34  35  36  37  38  39  40  41  42
M  SBL   1  1  31
M  SMT   1 C11H23
M  SBV   1 31   -4.5087    5.7544
M  END
>  <MOL_ID>
marinedrugs-11-02382-s004-mod

>  <DOI>
10.3390/md11072382

$$$$

File : marinedrugs-11-02382-s003.mol

 40 39  0  0  0  0  0  0  0  0999 V2000
   -1.0717    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7875   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7875    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0730    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5019    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5019    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7875    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0730    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7875    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5019    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7875    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0730    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3585    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  1  6  1  1
  3  7  2  0
  5  8  1  1
  5  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 10 13  1  6
 13 14  1  0
 14 15  1  0
 16 17  1  0
 17 13  1  0
 15 18  1  0
 18 19  1  0
 20 21  2  0
 21 22  1  0
 22 16  1  0
 21 23  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 22 26  1  1
 17 28  2  0
 18 29  2  0
  9 30  2  0
 11 31  2  0
  1 40  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  9  32  33  34  35  36  37  38  39  40
M  SBL   1  1  31
M  SMT   1 C9H19
M  SBV   1 31   -5.0788    5.6100
M  END
>  <MOL_ID>
marinedrugs-11-02382-s003

>  <DOI>
10.3390/md11072382

$$$$

File : marinedrugs-11-02382-s003-mod.mol

 40 39  0  0  0  0  0  0  0  0999 V2000
   -2.4540   -0.3270   -0.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0937   -0.9946   -0.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4935   -1.3468   -1.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7113   -1.9480   -1.4608 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2470   -2.3871   -2.7517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2728    0.9202   -0.9491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0945   -1.0893   -2.4219 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7676   -2.5244   -2.6528 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6452   -3.7192   -3.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9935   -4.3211   -4.2730 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3805   -1.1670   -2.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7036   -1.0556   -2.1912 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4085   -5.6160   -4.6295 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143   -6.7381   -3.9719 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0803   -6.6384   -2.4510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0495   -6.9099   -6.6873 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4395   -5.7861   -6.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8740   -7.7436   -1.8033 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9032   -7.8545   -0.4604 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0392   -5.8678   -8.0375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2326   -6.4178   -8.7482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0193   -7.0753   -8.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3807   -6.4384   -9.8178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4633   -8.6212   -8.7358 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2703   -9.2090   -7.9794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0221   -8.5661   -8.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135  -10.7202   -8.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9045   -4.9118   -6.8267 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4865   -8.5333   -2.4904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1527   -4.2495   -2.3748 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6833   -0.1750   -2.4454 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4195    3.1049    5.6431 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7548    2.8603    4.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3443    2.3081    4.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6796    2.0635    3.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2691    1.5112    3.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6044    1.2666    2.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1939    0.7144    2.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5292    0.4698    0.8650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1187   -0.0824    1.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  1  6  1  0
  3  7  2  0
  5  8  1  0
  5  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 16 17  1  0
 17 13  1  0
 15 18  1  0
 18 19  1  0
 20 21  2  0
 21 22  1  0
 22 16  1  0
 21 23  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 22 26  1  0
 17 28  2  0
 18 29  2  0
  9 30  2  0
 11 31  2  0
  1 40  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  9  32  33  34  35  36  37  38  39  40
M  SBL   1  1  31
M  SMT   1 C9H19
M  SBV   1 31   -5.0788    5.6100
M  END
>  <MOL_ID>
marinedrugs-11-02382-s003-mod

>  <DOI>
10.3390/md11072382

$$$$

File : marinedrugs-11-02382-s002.mol

 41 40  0  0  0  0  0  0  0  0999 V2000
   -1.0717    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7875   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7875    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0730    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5019    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5019    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7875    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0730    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7875    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5019    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7875    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0730    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3585    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  1  6  1  1
  3  7  2  0
  5  8  1  1
  5  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 10 13  1  6
 13 14  1  0
 14 15  1  0
 16 17  1  0
 17 13  1  0
 15 18  1  0
 18 19  1  0
 20 21  2  0
 21 22  1  0
 22 16  1  0
 21 23  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 22 26  1  1
 17 28  2  0
 14 29  1  1
 18 30  2  0
  9 31  2  0
 11 32  2  0
  1 41  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  9  33  34  35  36  37  38  39  40  41
M  SBL   1  1  32
M  SMT   1 C9H19
M  SBV   1 32   -4.6044    5.2388
M  END
>  <MOL_ID>
marinedrugs-11-02382-s002

>  <DOI>
10.3390/md11072382

$$$$

File : marinedrugs-11-02382-s002-mod.mol

 41 40  0  0  0  0  0  0  0  0999 V2000
   -4.5338   -2.1305    0.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0667   -2.4219    0.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2637   -2.4258   -0.7516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9375   -2.6622   -0.7122 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1749   -2.7684   -1.9585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6523   -0.8069   -0.3238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8110   -2.2162   -1.8135 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2888   -2.4109   -1.6929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2605   -4.1793   -2.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3690   -4.5137   -3.6250 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3817   -0.9753   -1.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5654   -0.4694   -0.8445 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2858   -5.8852   -4.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3606   -6.7434   -3.4628 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1080   -6.7911   -1.9545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0223   -6.8647   -6.3834 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5028   -5.8826   -5.6243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2332   -7.5328   -1.2800 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2238   -7.7000    0.0574 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5268   -5.4362   -7.9846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6726   -6.0522   -8.5757 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2870   -6.9296   -7.8139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5964   -5.9743   -9.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3228   -9.8756  -10.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5787   -8.4606   -9.7666 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1527   -8.3742   -8.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0689   -8.1349   -9.8850 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1499   -4.9967   -6.1413 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3132   -8.0684   -3.9958 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1471   -7.9793   -1.9405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8959   -5.0140   -1.8724 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3914   -0.2752   -1.2421 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6378   -2.0519    5.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8023   -1.9331    3.9346 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3207   -2.1012    4.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4851   -1.9824    3.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0036   -2.1506    3.3443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1680   -2.0318    2.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6865   -2.1999    2.4110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8509   -2.0811    1.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3694   -2.2493    1.4778 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  1  6  1  0
  3  7  2  0
  5  8  1  0
  5  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 16 17  1  0
 17 13  1  0
 15 18  1  0
 18 19  1  0
 20 21  2  0
 21 22  1  0
 22 16  1  0
 21 23  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 22 26  1  0
 17 28  2  0
 14 29  1  0
 18 30  2  0
  9 31  2  0
 11 32  2  0
  1 41  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  9  33  34  35  36  37  38  39  40  41
M  SBL   1  1  32
M  SMT   1 C9H19
M  SBV   1 32   -4.6044    5.2388
M  END
>  <MOL_ID>
marinedrugs-11-02382-s002-mod

>  <DOI>
10.3390/md11072382

$$$$

File : marinedrugs-11-02314-s006.mol

 27 30  0  0  0  0  0  0  0  0999 V2000
   -0.6085   -0.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6085   -0.8670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1762   -1.1220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6611   -0.4545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3931    0.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8780   -0.4545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3931   -1.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4861   -0.4545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8986   -1.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7236   -1.1690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3069   -1.7524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4861   -1.8835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6085   -1.6920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5925   -0.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3069   -0.4545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0251   -2.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6440    0.5822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3931    1.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1076    1.4504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8220    1.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0407    0.8242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1501    1.2628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6611    0.3705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3756    0.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7881    1.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1076    0.6254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1076    2.2754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  1  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  2  0
  2 13  1  1
  6 14  1  1
 14 15  1  0
 13 16  1  0
  1 17  1  1
  5 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  6
  4 21  1  6
  4 23  1  0
 18 22  1  1
 22 23  1  0
  4  8  1  1
  1 23  1  0
 23 24  1  1
 24 25  1  0
  5 26  1  1
 19 27  1  6
M  END
>  <MOL_ID>
marinedrugs-11-02314-s006

>  <DOI>
10.3390/md11072314

$$$$

File : marinedrugs-11-02314-s006-mod.mol

 27 30  0  0  0  0  0  0  0  0999 V2000
    0.0435    1.4674    0.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0585   -0.0720    0.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1220   -0.3577    1.6528 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3589    0.8519    2.3830 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5719    1.7578    0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2801    0.3923   -0.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1710   -0.5993   -0.5194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1645    0.7828    3.8190 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5720   -0.2958    4.5708 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2774   -0.5377    5.8578 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0268   -1.5911    6.5189 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4278   -0.9429    4.0150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3836   -0.6220   -0.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3798    0.4452   -1.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1500   -0.8768   -1.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4189   -2.1397   -0.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5531    1.8858   -0.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8764    2.3210    1.4346 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1728    3.1250    1.5524 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2801    3.7164    2.9594 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7665    1.1732    2.3194 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6522    3.0644    1.7223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3105    1.9809    1.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7770    2.2995    1.8329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2615    3.4014    0.8885 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8344    2.4394   -0.7984 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1670    4.1818    0.5906 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  1  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  2  0
  2 13  1  0
  6 14  1  0
 14 15  1  0
 13 16  1  0
  1 17  1  0
  5 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
  4 21  1  0
  4 23  1  0
 18 22  1  0
 22 23  1  0
  4  8  1  0
  1 23  1  0
 23 24  1  0
 24 25  1  0
  5 26  1  0
 19 27  1  0
M  END
>  <MOL_ID>
marinedrugs-11-02314-s006-mod

>  <DOI>
10.3390/md11072314

$$$$

File : marinedrugs-11-02314-s005.mol

 22 23  0  0  0  0  0  0  0  0999 V2000
   -0.6085    0.3845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6085   -0.4405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1762   -0.6954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6611   -0.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1762    0.6395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3931    0.6395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8780   -0.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3931   -0.6954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4861   -0.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8986   -0.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7236   -0.7425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3069   -1.3258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4861   -1.4569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6085   -1.2655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8906    1.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5925    0.3845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3069   -0.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0251   -1.8488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1042    1.8488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6440    1.0088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1762    1.4645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8056    1.3539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  1  6  1  0
  6  7  1  0
  7  8  1  0
  8  2  1  0
  4  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  2  0
  2 14  1  1
  5 15  1  1
  7 16  1  1
 16 17  1  0
 14 18  1  0
 15 19  1  0
  1 20  1  1
  5 21  1  6
  6 22  1  6
M  END
>  <MOL_ID>
marinedrugs-11-02314-s005

>  <DOI>
10.3390/md11072314

$$$$

File : marinedrugs-11-02314-s005-mod.mol

 22 23  0  0  0  0  0  0  0  0999 V2000
    0.0747    1.3300    0.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3378   -0.1964   -0.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5868   -0.2891   -0.7959 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3621    0.7767   -0.5203 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5075    1.9058    0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6652    1.7200   -1.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2269    0.4304   -1.8377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8195   -0.7275   -0.9139 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6953    0.8298   -0.6929 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4039   -0.3287   -1.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7410   -0.2755   -1.2658 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3913   -1.4821   -1.6699 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8073   -1.3723   -1.2801 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4223   -0.8822    1.3138 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9711    2.3078    1.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7520    0.5159   -1.9238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2919   -0.7179   -2.6498 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6819   -2.3772    1.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1054    3.4605    1.9269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4616    1.6042    0.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5598    3.0282   -0.8699 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2435    2.3376   -2.1368 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  1  6  1  0
  6  7  1  0
  7  8  1  0
  8  2  1  0
  4  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  2  0
  2 14  1  0
  5 15  1  0
  7 16  1  0
 16 17  1  0
 14 18  1  0
 15 19  1  0
  1 20  1  0
  5 21  1  0
  6 22  1  0
M  END
>  <MOL_ID>
marinedrugs-11-02314-s005-mod

>  <DOI>
10.3390/md11072314

$$$$

File : marinedrugs-11-02314-s004.mol

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.3160    0.3705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3160   -0.4545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1006   -0.7095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5856   -0.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1006    0.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4686    0.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9535   -0.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4686   -0.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4686    1.4504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3283    1.6639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831    1.8629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3160   -1.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8151    1.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831    1.0379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6680    0.3705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3825   -0.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8994   -1.8629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0286    1.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2805    0.9947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8975    1.4504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3825   -0.2556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  1  6  1  0
  6  7  1  0
  7  8  1  0
  8  2  1  0
  6  9  1  0
  9 11  1  0
  5 10  1  6
  2 12  1  1
  5 13  1  1
  6 14  1  1
  7 15  1  1
 15 16  1  0
 12 17  1  0
 13 18  1  0
  1 19  1  1
  9 10  1  6
 11 20  1  0
  4 21  2  0
M  END
>  <MOL_ID>
marinedrugs-11-02314-s004

>  <DOI>
10.3390/md11072314

$$$$

File : marinedrugs-11-02314-s004-mod.mol

 21 23  0  0  0  0  0  0  0  0999 V2000
   -0.0188    1.5355    0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3596   -0.3728    0.3838 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2069    0.5841   -0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4840    1.9184   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5340    1.9892   -1.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2917    0.7963   -2.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2762   -0.4590   -1.4346 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4825    3.1051   -1.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7373    2.5856   -1.2521 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5358    3.3198   -3.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0229   -0.5774    0.9826 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8748    2.7622    1.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5717    2.3226   -1.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4209    0.7007   -3.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1047   -0.4106   -4.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9683   -2.1059    0.9419 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3753    3.0579    1.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5708    1.9587    0.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4495    4.5059   -3.5646 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3548    0.4115   -0.3631 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  1  6  1  0
  6  7  1  0
  7  8  1  0
  8  2  1  0
  6  9  1  0
  9 11  1  0
  5 10  1  0
  2 12  1  0
  5 13  1  0
  6 14  1  0
  7 15  1  0
 15 16  1  0
 12 17  1  0
 13 18  1  0
  1 19  1  0
  9 10  1  0
 11 20  1  0
  4 21  2  0
M  END
>  <MOL_ID>
marinedrugs-11-02314-s004-mod

>  <DOI>
10.3390/md11072314

$$$$

File : marinedrugs-11-02314-s003.mol

 27 29  0  0  0  0  0  0  0  0999 V2000
   -0.6085   -0.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6085   -0.8670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1762   -1.1220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6611   -0.4545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1762    0.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3931    0.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8780   -0.4545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3931   -1.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3931    1.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5962    1.2514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1076    1.4504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6085   -1.6920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8906    0.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1076    0.6254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5925   -0.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3069   -0.4545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0251   -2.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1042    1.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6440    0.5822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4861   -0.4545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8986   -1.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7236   -1.1690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3069   -1.7524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4861   -1.8835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8220    1.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1076    2.2754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4614   -1.0379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  1  6  1  0
  6  7  1  0
  7  8  1  0
  8  2  1  0
  6  9  1  0
  9 11  1  0
  5 10  1  6
  2 12  1  1
  5 13  1  1
  6 14  1  1
  7 15  1  1
 15 16  1  0
 12 17  1  0
 13 18  1  0
  1 19  1  1
  4 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  2  0
  9 10  1  6
 11 25  1  0
 11 26  1  6
  7 27  1  6
M  END
>  <MOL_ID>
marinedrugs-11-02314-s003

>  <DOI>
10.3390/md11072314

$$$$

File : marinedrugs-11-02314-s003-mod.mol

 27 29  0  0  0  0  0  0  0  0999 V2000
   -0.0497    1.5460    0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0650    0.0065    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2842   -0.3953    0.3793 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1555    0.5468   -0.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4609    1.8960   -0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5598    2.0127   -1.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3476    0.8156   -2.3163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3579   -0.4406   -1.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4799    3.1061   -1.7353 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7246    2.5586   -1.2567 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5328    3.3209   -3.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1010   -0.5431    0.9838 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8736    2.7305    1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5898    2.3691   -1.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4819    0.7468   -3.3407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3264   -0.5165   -4.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0825   -2.0724    0.9420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3798    2.9945    1.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5892    1.9808    0.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4283    0.3273   -0.4115 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9554   -0.9864   -0.3929 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2319   -1.2066   -0.7705 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6976   -2.5568   -0.7270 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2574   -1.9170   -0.0363 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4449    4.5081   -3.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7829    3.5879   -3.7387 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9099    0.9349   -2.9844 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  1  6  1  0
  6  7  1  0
  7  8  1  0
  8  2  1  0
  6  9  1  0
  9 11  1  0
  5 10  1  0
  2 12  1  0
  5 13  1  0
  6 14  1  0
  7 15  1  0
 15 16  1  0
 12 17  1  0
 13 18  1  0
  1 19  1  0
  4 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  2  0
  9 10  1  0
 11 25  1  0
 11 26  1  0
  7 27  1  0
M  END
>  <MOL_ID>
marinedrugs-11-02314-s003-mod

>  <DOI>
10.3390/md11072314

$$$$

File : marinedrugs-11-02314-s002.mol

 20 22  0  0  0  0  0  0  0  0999 V2000
    0.3160    0.3705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3160   -0.4545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1006   -0.7095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5856   -0.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1006    0.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4686    0.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9535   -0.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4686   -0.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4686    1.4504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3283    1.6639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831    1.8629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3160   -1.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8151    1.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831    1.0379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6680    0.3705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3825   -0.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8994   -1.8629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0286    1.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2805    0.9947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3825   -0.2556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  1  6  1  0
  6  7  1  0
  7  8  1  0
  8  2  1  0
  6  9  1  0
  9 10  1  0
  9 11  2  0
  5 10  1  6
  2 12  1  1
  5 13  1  1
  6 14  1  1
  7 15  1  1
 15 16  1  0
 12 17  1  0
 13 18  1  0
  1 19  1  1
  4 20  2  0
M  END
>  <MOL_ID>
marinedrugs-11-02314-s002

>  <DOI>
10.3390/md11072314

$$$$

File : marinedrugs-11-02314-s002-mod.mol

 20 22  0  0  0  0  0  0  0  0999 V2000
   -0.0189    1.5436    0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3358   -0.3631   -0.4612 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2051    0.5765   -0.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4896    1.9068   -0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4904    1.9616   -1.4016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1062    0.7215   -2.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0456   -0.4211   -1.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7858    2.3247   -2.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7150    2.6547   -1.2253 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9397    2.3175   -3.3340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2913   -0.5844    1.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8837    2.7095    1.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1975    2.7902   -1.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5613    1.0032   -2.4435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1281   -0.1915   -3.2131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2573   -2.1124    1.3173 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3871    2.9915    1.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5823    1.9813    0.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3640    0.3884    0.2364 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  1  6  1  0
  6  7  1  0
  7  8  1  0
  8  2  1  0
  6  9  1  0
  9 10  1  0
  9 11  2  0
  5 10  1  0
  2 12  1  0
  5 13  1  0
  6 14  1  0
  7 15  1  0
 15 16  1  0
 12 17  1  0
 13 18  1  0
  1 19  1  0
  4 20  2  0
M  END
>  <MOL_ID>
marinedrugs-11-02314-s002-mod

>  <DOI>
10.3390/md11072314

$$$$

File : marinedrugs-11-02314-s001.mol

 24 26  0  0  0  0  0  0  0  0999 V2000
   -0.6085    0.3705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6085   -0.4545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1762   -0.7095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6611   -0.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1762    0.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3931    0.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8780   -0.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3931   -0.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4861   -0.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8986   -0.7565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7236   -0.7565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3069   -1.3399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3931    1.4504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5962    1.6639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1076    1.8629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4861   -1.4710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6085   -1.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8906    1.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1076    1.0379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5925    0.3705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3069   -0.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0251   -1.8629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1042    1.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6440    0.9947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  1  6  1  0
  6  7  1  0
  7  8  1  0
  8  2  1  0
  4  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  6 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  2  0
  5 14  1  6
  2 17  1  1
  5 18  1  1
  6 19  1  1
  7 20  1  1
 20 21  1  0
 17 22  1  0
 18 23  1  0
  1 24  1  1
M  END
>  <MOL_ID>
marinedrugs-11-02314-s001

>  <DOI>
10.3390/md11072314

$$$$

File : marinedrugs-11-02314-s001-mod.mol

 24 26  0  0  0  0  0  0  0  0999 V2000
    0.0559    1.3389    0.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2871   -0.1881    0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6092   -0.3351   -0.5694 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3782    0.7036   -0.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4920    1.9140    0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5964    1.7501   -1.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0947    0.4670   -1.8949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7851   -0.7011   -0.9483 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7089    0.6669    0.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4050   -0.5618   -0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7395   -0.5987    0.1140 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3771   -1.8724   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5449    2.3239   -2.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4993    2.7411   -1.1868 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5880    2.3928   -3.2385 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7998   -1.5847   -0.3416 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2033   -0.8662    1.3935 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8826    2.7080    1.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4038    2.4674   -1.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6033    0.5571   -2.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0692   -0.6694   -2.9207 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4390   -2.3694    1.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9585    3.9189    1.3982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4844    1.6542    1.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  1  6  1  0
  6  7  1  0
  7  8  1  0
  8  2  1  0
  4  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  6 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  2  0
  5 14  1  0
  2 17  1  0
  5 18  1  0
  6 19  1  0
  7 20  1  0
 20 21  1  0
 17 22  1  0
 18 23  1  0
  1 24  1  0
M  END
>  <MOL_ID>
marinedrugs-11-02314-s001-mod

>  <DOI>
10.3390/md11072314

$$$$

File : marinedrugs-11-02282-s002.mol

 59 58  0  0  0  0  0  0  0  0999 V2000
  -13.1826    0.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4681    0.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7537    0.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0393    0.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3248    0.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6103    0.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8959    0.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1814    0.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4670    0.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7526    0.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0381    0.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3236    0.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6092    0.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8948    0.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1803    0.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4658    0.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1826    1.6403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4681   -0.4221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7537    1.6403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7514    0.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0370    0.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3225    0.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3920    0.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0370   -0.4221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3225    1.6403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1064    0.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8209    0.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5353    0.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3603    0.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0747    0.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7892    0.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5036    0.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2181    0.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7548    0.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6608    0.3823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3753    0.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0897    0.3823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8042    0.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5186    0.3823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2330    0.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9475    0.3823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6620    0.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6620    1.6197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5186   -0.4427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7548    1.7325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2181    1.6403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8296    0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9640    0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8473    0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6304    0.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6304   -0.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8473   -0.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1667   -0.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1667   -1.7325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3765    0.3823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2015    0.3823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3765   -0.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9640   -1.1187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2015   -0.4042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  1 17  1  0
  2 18  1  0
  3 19  1  0
 16 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  2  0
 22 25  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 39 44  1  0
 34 45  1  0
 33 46  1  0
  1 47  1  0
 47 48  3  0
 34 49  1  0
 33 50  1  0
 50 51  3  0
 49 52  3  0
 51 53  1  0
 52 53  1  0
 53 54  1  0
 42 55  1  0
 55 56  3  0
 48 57  1  0
 57 58  2  0
 57 59  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  57  58  59
M  SBL   1  1  56
M  SMT   1 CO2H
M  SBV   1 56  -17.4183    4.5870
M  END
>  <MOL_ID>
marinedrugs-11-02282-s002

>  <DOI>
10.3390/md11072282

$$$$

File : marinedrugs-11-02282-s002-mod.mol

 59 58  0  0  0  0  0  0  0  0999 V2000
    1.1560    0.5772   -1.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9551   -0.9357   -1.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6256   -1.4503    0.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3195   -2.9395    0.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8839   -3.4251    1.7675 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5778   -4.9143    1.9394 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1422   -5.4000    3.2760 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8361   -6.8891    3.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4005   -7.3748    4.7846 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0944   -8.8640    4.9565 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6588   -9.3496    6.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3527  -10.8388    6.4651 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9172  -11.3245    7.8016 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6110  -12.8136    7.9736 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1755  -13.2993    9.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8693  -14.7885    9.4821 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5468    0.8627   -1.2860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1112   -1.1591   -0.9818 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0390   -1.2625    0.1631 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4338  -15.2741   10.8187 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1323  -16.7409   10.9881 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5845  -17.4646   12.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6114  -17.1716   13.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5283  -17.3364   10.1285 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6137  -18.8709   11.9781 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1365  -17.8034   14.6647 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1634  -17.5104   15.8085 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6806  -18.1327   17.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8024  -17.4054   18.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2691  -15.9962   18.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3303  -15.8274   19.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7889  -14.3966   19.4095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1499  -14.2278   20.6057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3934  -10.0323   23.7060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0312   -8.6423   23.6616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8595   -8.4298   24.9025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6393   -7.3888   25.6666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4676   -7.1762   26.9075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5442   -7.0387   28.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3632   -6.7044   29.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2791   -7.4541   30.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0981   -7.1198   31.6307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9650   -6.0225   31.3365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8521   -8.2705   28.3335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4170  -11.0280   23.6524 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5925  -14.3727   21.8181 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4109    1.0902   -2.2847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1834    1.4993   -3.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4902  -10.1947   22.5551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7636  -12.8905   20.5630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2530  -11.8239   20.5290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7698  -10.3242   21.6372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8666  -10.4866   20.4863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8430   -9.4909   20.5399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9023   -8.2904   32.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5437   -9.2240   32.3264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9083    1.9984   -4.3405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8809    3.1844   -4.6044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6210    1.1527   -5.1111 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  1 17  1  0
  2 18  1  0
  3 19  1  0
 16 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  2  0
 22 25  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 39 44  1  0
 34 45  1  0
 33 46  1  0
  1 47  1  0
 47 48  3  0
 34 49  1  0
 33 50  1  0
 50 51  3  0
 49 52  3  0
 51 53  1  0
 52 53  1  0
 53 54  1  0
 42 55  1  0
 55 56  3  0
 48 57  1  0
 57 58  2  0
 57 59  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  57  58  59
M  SBL   1  1  56
M  SMT   1 CO2H
M  SBV   1 56  -17.4183    4.5870
M  END
>  <MOL_ID>
marinedrugs-11-02282-s002-mod

>  <DOI>
10.3390/md11072282

$$$$

File : marinedrugs-11-02230-s011.mol

 15 16  0  0  0  0  0  0  0  0999 V2000
   -1.7109    0.3852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7109   -0.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9965   -0.8523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2820   -0.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2820    0.3852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9965    0.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5026   -0.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9875   -0.0273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5026    0.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7161    1.4370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9965    1.6227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9151   -1.4092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7120   -1.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7120    0.7991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9975    0.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  9 10  2  0
  6 11  1  0
  7 12  1  1
 12 13  1  0
  1 14  1  0
 14 15  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  14  15
M  SBL   1  1  15
M  SMT   1 OMe
M  SBV   1 15   -6.7725    4.0166
M  END
>  <MOL_ID>
marinedrugs-11-02230-s011

>  <DOI>
10.3390/md11062230

$$$$

File : marinedrugs-11-02230-s011-mod.mol

 15 16  0  0  0  0  0  0  0  0999 V2000
   -0.0167    1.3805    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2088   -0.6866   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3942    0.0074   -0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3961    1.4071   -0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1770    2.0958    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8416   -0.4168   -0.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6272    0.8066   -0.0371 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7951    1.8616   -0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1477    3.0244   -0.0213 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1596    3.4530    0.0091 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1601   -1.2446    1.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5936   -1.7717    1.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2045    2.0428    0.0188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3912    1.2467    0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  9 10  2  0
  6 11  1  0
  7 12  1  0
 12 13  1  0
  1 14  1  0
 14 15  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  14  15
M  SBL   1  1  15
M  SMT   1 OMe
M  SBV   1 15   -6.7725    4.0166
M  END
>  <MOL_ID>
marinedrugs-11-02230-s011-mod

>  <DOI>
10.3390/md11062230

$$$$

File : marinedrugs-11-02230-s010.mol

 21 23  0  0  0  0  0  0  0  0999 V2000
   -2.1434   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10  6  1  0
  7 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  8  1  0
  9 15  2  0
 14 16  1  0
  6 17  1  1
  2 18  1  1
  3 19  1  4
 12 20  1  0
 20 21  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  20  21
M  SBL   1  1  22
M  SMT   1 OMe
M  SBV   1 22   -6.1801    3.6713
M  END
>  <MOL_ID>
marinedrugs-11-02230-s010

>  <DOI>
10.3390/md11062230

$$$$

File : marinedrugs-11-02230-s010-mod.mol

 21 23  0  0  0  0  0  0  0  0999 V2000
   -0.0186    1.5232    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7747   -0.4843    1.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1833    0.0409    1.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4351    1.1963    0.5493 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3743    2.1061    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8421    1.6288    0.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1014    2.6161   -0.6171 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9795    3.1769   -1.3848 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7726    2.5556   -1.3228 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8772    1.0956    1.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1790    1.5332    0.8856 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4432    2.4977   -0.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4164    3.0434   -0.8319 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1291    4.1755   -2.0619 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6841    3.9850   -1.7708 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3469    3.3502    0.8904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3359   -0.5038    0.0466 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1573    0.0233    2.4227 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1980    1.0142    1.6165 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5109    1.5060    1.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10  6  1  0
  7 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  8  1  0
  9 15  2  0
 14 16  1  0
  6 17  1  0
  2 18  1  0
  3 19  1  4
 12 20  1  0
 20 21  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  20  21
M  SBL   1  1  22
M  SMT   1 OMe
M  SBV   1 22   -6.1801    3.6713
M  END
>  <MOL_ID>
marinedrugs-11-02230-s010-mod

>  <DOI>
10.3390/md11062230

$$$$

File : marinedrugs-11-02230-s009.mol

 15 16  0  0  0  0  0  0  0  0999 V2000
   -0.9920   -0.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9920    0.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7065    0.9178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2775   -0.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4369   -0.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4369    0.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2775    0.9178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216   -0.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7065    0.0928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216    0.7603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2775   -1.5572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7065   -0.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4351    1.5572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9299   -1.0785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3465   -0.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  1  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10  6  1  0
  4 11  1  0
  1 12  1  0
 10 13  2  0
  8 14  1  1
 14 15  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  14  15
M  SBL   1  1  15
M  SMT   1 OMe
M  SBV   1 15   -7.5315    5.1990
M  END
>  <MOL_ID>
marinedrugs-11-02230-s009

>  <DOI>
10.3390/md11062230

$$$$

File : marinedrugs-11-02230-s009-mod.mol

 15 16  0  0  0  0  0  0  0  0999 V2000
   -0.0167    1.3830    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1672   -0.6968    0.0090 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1752    2.0960    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3803    1.4224   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4083    0.0253   -0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -0.6860   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8187    1.8754   -0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6295    0.6687   -0.0372 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8194   -0.4029   -0.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1553    3.4549    0.0091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3326    2.1174    0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1950   -1.5580   -0.0447 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0789    2.6544   -1.1929 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3894    3.2226   -1.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  1  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10  6  1  0
  4 11  1  0
  1 12  1  0
 10 13  2  0
  8 14  1  0
 14 15  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  14  15
M  SBL   1  1  15
M  SMT   1 OMe
M  SBV   1 15   -7.5315    5.1990
M  END
>  <MOL_ID>
marinedrugs-11-02230-s009-mod

>  <DOI>
10.3390/md11062230

$$$$

File : marinedrugs-11-02230-s008.mol

 16 17  0  0  0  0  0  0  0  0999 V2000
   -2.0637    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6348   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6348    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3492    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0797   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7942   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7942    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0797    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5788   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0637    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5788    0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0797    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0797   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7942   -1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6348    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3492    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  4  1  0
  4  1  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  3  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11  7  1  0
  8 12  2  0
  5 13  2  0
  3 15  1  6
  6 14  1  6
  4 16  1  0
M  END
>  <MOL_ID>
marinedrugs-11-02230-s008

>  <DOI>
10.3390/md11062230

$$$$

File : marinedrugs-11-02230-s008-mod.mol

 16 17  0  0  0  0  0  0  0  0999 V2000
    0.7029   -0.4065    1.3012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1141   -0.0714    1.2212 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4333   -0.5337    0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1642   -0.7371    1.7394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6389   -2.0121    1.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4534   -2.7005    0.5341 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4114   -2.0449   -0.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1720   -2.9805    2.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284   -4.3597    1.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6089   -4.1428    0.7265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4877   -2.6481   -0.5218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7261   -0.3125    2.7268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3810   -1.8109    0.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9623   -0.1627   -0.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0180    1.5213   -0.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  4  1  0
  4  1  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  3  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11  7  1  0
  8 12  2  0
  5 13  2  0
  3 15  1  0
  6 14  1  0
  4 16  1  0
M  END
>  <MOL_ID>
marinedrugs-11-02230-s008-mod

>  <DOI>
10.3390/md11062230

$$$$

File : marinedrugs-11-02230-s007.mol

 21 23  0  0  0  0  0  0  0  0999 V2000
   -3.1907    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1907   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4762   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7617   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7617    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4762    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3328   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3328    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0473    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3817   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0961   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0961    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3817    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8808   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3657    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8808    0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3817    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3817   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0961   -1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3328    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1907    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  8  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 12  1  0
 13 17  2  0
 10 18  2  0
  8 20  1  6
 11 19  1  6
 15 21  1  6
M  END
>  <MOL_ID>
marinedrugs-11-02230-s007

>  <DOI>
10.3390/md11062230

$$$$

File : marinedrugs-11-02230-s007-mod.mol

 21 23  0  0  0  0  0  0  0  0999 V2000
   -0.0167    1.3781    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2084   -0.6789   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3960    0.0285   -0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3773    1.4107   -0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1710    2.0855    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3976    1.1805   -2.1295 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0969    2.4497   -1.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    2.1819   -0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2388    1.1028   -3.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9367    2.3428   -3.6791 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1658    3.2253   -2.5170 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3238    3.3346   -1.4758 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3255    1.9783   -4.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3306    2.7497   -3.3438 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    3.8826   -2.7350 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5397    4.1159   -0.5736 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4359    0.0355   -3.7188 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3288    2.8474   -4.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2864    2.9510   -1.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3889    3.2943   -4.1347 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  8  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 12  1  0
 13 17  2  0
 10 18  2  0
  8 20  1  0
 11 19  1  0
 15 21  1  0
M  END
>  <MOL_ID>
marinedrugs-11-02230-s007-mod

>  <DOI>
10.3390/md11062230

$$$$

File : marinedrugs-11-02230-s006.mol

 20 22  0  0  0  0  0  0  0  0999 V2000
   -2.7782    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7782   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0637   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3492   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3492    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0637    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6348   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0797   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0797    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6348    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7942   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5086   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5086    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7942    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2933   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7782    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2933    0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7942    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7942   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5086   -1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 13  1  0
 14 18  2  0
 11 19  2  0
 12 20  1  1
M  END
>  <MOL_ID>
marinedrugs-11-02230-s006

>  <DOI>
10.3390/md11062230

$$$$

File : marinedrugs-11-02230-s006-mod.mol

 20 22  0  0  0  0  0  0  0  0999 V2000
    0.8615   -0.4371    0.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1343    0.0815   -0.5458 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0749    1.2568   -1.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2789    1.9206   -1.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2903    1.4031   -0.3262 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0711    0.2148    0.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3289    3.6962    0.7522 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4467    4.2222   -0.0352 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6138    3.4569   -0.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5782    2.1048   -0.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3612    5.4434   -0.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4909    5.9610   -1.4568 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7655    5.4367   -0.9251 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8867    4.1996   -0.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6114    7.4947   -1.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1090    7.7248   -1.6354 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7959    6.4666   -1.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9630    3.7339   -0.0602 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3723    6.1243   -0.4336 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3553    5.6773   -2.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 13  1  0
 14 18  2  0
 11 19  2  0
 12 20  1  0
M  END
>  <MOL_ID>
marinedrugs-11-02230-s006-mod

>  <DOI>
10.3390/md11062230

$$$$

File : marinedrugs-11-02230-s005.mol

 10 10  0  0  0  0  0  0  0  0999 V2000
   -0.5151   -0.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9139   -0.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1994   -0.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5269   -0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1913    0.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3709    0.4617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2295   -0.3453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6038    1.2624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0205   -1.2624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6038   -0.6790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  3  1  0
  1  7  2  0
  3  1  1  1
  5  8  2  0
  1  9  1  0
  9 10  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2   9  10
M  SBL   1  1   9
M  SMT   1 OMe
M  SBV   1  9   -7.8135    5.9026
M  END
>  <MOL_ID>
marinedrugs-11-02230-s005

>  <DOI>
10.3390/md11062230

$$$$

File : marinedrugs-11-02230-s005-mod.mol

 10 10  0  0  0  0  0  0  0  0999 V2000
   -0.0143    1.2041    0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5973    2.4727   -1.4273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2804    1.9752    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5002    1.3377   -1.9635 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0963    0.7184   -0.7186 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3975    1.0962    0.3657 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0634   -0.0133   -0.7015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1856    1.8593    0.0290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3924    1.0519    0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  3  1  0
  1  7  2  0
  3  1  1  0
  5  8  2  0
  1  9  1  0
  9 10  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2   9  10
M  SBL   1  1   9
M  SMT   1 OMe
M  SBV   1  9   -7.8135    5.9026
M  END
>  <MOL_ID>
marinedrugs-11-02230-s005-mod

>  <DOI>
10.3390/md11062230

$$$$

File : marinedrugs-11-02230-s004.mol

 21 23  0  0  0  0  0  0  0  0999 V2000
   -2.1434   -0.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -1.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -0.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -1.7531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    0.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -1.7531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -1.7531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0706    1.7531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7851    1.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.1031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -0.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 10  1  0
  6 15  1  0
  2 16  1  0
  8 17  2  0
 13 18  1  0
 18 19  1  0
 11 20  1  0
 20 21  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  18  19
M  SBL   1  1  20
M  SMT   1 OMe
M  SBV   1 20   -6.9509    4.0425
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  20  21
M  SBL   2  1  22
M  SMT   2 OMe
M  SBV   2 22   -6.5926    3.4238
M  END
>  <MOL_ID>
marinedrugs-11-02230-s004

>  <DOI>
10.3390/md11062230

$$$$

File : marinedrugs-11-02230-s004-mod.mol

 21 23  0  0  0  0  0  0  0  0999 V2000
   -0.0167    1.3831    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2132   -0.6757    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3974    0.0388   -0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3844    1.4486   -0.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1633    2.1066    0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5796   -0.6331    0.0451 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5788    0.0134    0.7006 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8199    1.4028    0.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6891    2.1290   -0.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0800    1.9965    0.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2473    3.2718   -0.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1636    3.9480   -0.7262 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8951    3.3773   -0.7314 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0531    3.6040    0.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1617   -0.7030   -0.0039 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -0.5253    1.5722 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3421    5.1821   -1.2632 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6665    5.7180   -1.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1361    1.3387    0.8756 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3914    2.0214    0.8825 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 10  1  0
  6 15  1  0
  2 16  1  0
  8 17  2  0
 13 18  1  0
 18 19  1  0
 11 20  1  0
 20 21  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  18  19
M  SBL   1  1  20
M  SMT   1 OMe
M  SBV   1 20   -6.9509    4.0425
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  20  21
M  SBL   2  1  22
M  SMT   2 OMe
M  SBV   2 22   -6.5926    3.4238
M  END
>  <MOL_ID>
marinedrugs-11-02230-s004-mod

>  <DOI>
10.3390/md11062230

$$$$

File : marinedrugs-11-02230-s003.mol

 15 16  0  0  0  0  0  0  0  0999 V2000
   -1.4634    0.2785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4634   -0.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7490   -0.9590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0345   -0.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0345    0.2785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7490    0.6910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7501   -0.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2351   -0.1340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7501    0.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7490    1.5160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1779    0.6910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9637    1.3303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3376   -1.5160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4634   -0.8009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1779   -1.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  6 10  1  0
  1 11  1  0
  9 12  2  0
  7 13  1  1
  7 14  1  6
 14 15  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  14  15
M  SBL   1  1  15
M  SMT   1 OMe
M  SBV   1 15   -6.1200    5.5796
M  END
>  <MOL_ID>
marinedrugs-11-02230-s003

>  <DOI>
10.3390/md11062230

$$$$

File : marinedrugs-11-02230-s003-mod.mol

 15 16  0  0  0  0  0  0  0  0999 V2000
   -0.0167    1.3801    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2092   -0.6868   -0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3943    0.0069   -0.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3962    1.4071   -0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1773    2.0956    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8416   -0.4171   -0.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6272    0.8063   -0.0373 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7951    1.8614   -0.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1600    3.4528    0.0086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2045    2.0424    0.0189 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1478    3.0242   -0.0213 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1601   -1.2445    1.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1171   -1.1781   -1.2139 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4709   -1.6243   -1.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  6 10  1  0
  1 11  1  0
  9 12  2  0
  7 13  1  0
  7 14  1  0
 14 15  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  14  15
M  SBL   1  1  15
M  SMT   1 OMe
M  SBV   1 15   -6.1200    5.5796
M  END
>  <MOL_ID>
marinedrugs-11-02230-s003-mod

>  <DOI>
10.3390/md11062230

$$$$

File : marinedrugs-11-02230-s002.mol

 21 22  0  0  0  0  0  0  0  0999 V2000
   -3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5114   -0.1990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 14 19  2  0
 11 20  2  0
 12 15  1  6
 12 21  1  1
M  END
>  <MOL_ID>
marinedrugs-11-02230-s002

>  <DOI>
10.3390/md11062230

$$$$

File : marinedrugs-11-02230-s002-mod.mol

 21 22  0  0  0  0  0  0  0  0999 V2000
    0.1417    1.0794    0.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1021   -0.0573   -0.5304 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2292   -0.4699   -1.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4014    0.2500   -1.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4496    1.3998   -0.3307 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3064    1.8101    0.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6453    3.5169   -1.6766 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5737    4.2144   -0.7835 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6551    3.5254   -0.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6964    2.1735   -0.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3931    5.5161   -0.5096 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2766    6.2773    0.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5495    5.6107    0.6616 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7460    4.3126    0.3825 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5525    6.4406    1.7674 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3894    7.3226    2.6961 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6653    7.4858    4.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4470    8.3096    4.9013 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8156    3.7879    0.6289 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4756    6.1006   -1.0460 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4673    7.2656    0.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 14 19  2  0
 11 20  2  0
 12 15  1  0
 12 21  1  0
M  END
>  <MOL_ID>
marinedrugs-11-02230-s002-mod

>  <DOI>
10.3390/md11062230

$$$$

File : marinedrugs-11-02216-s007.mol

 27 29  0  0  0  0  0  0  0  0999 V2000
   -2.6248   -0.1535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2123   -0.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4142   -0.6589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6210   -0.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0334   -0.1535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8316   -0.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5002   -0.2591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0877   -0.9736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8810   -0.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6790   -0.9736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0916   -0.2591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2983   -0.4857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2426   -0.3816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2441    0.3520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4472    0.5655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8308   -1.2422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5002    0.5659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8810    0.0781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8061   -0.6716    0.0000 *   0  0  0  0  0  0  0  0  0  0  0  0
    2.6790   -1.7986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0092   -0.6544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8061   -0.8680    0.0000 *   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6256    0.6716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9112    1.0841    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3237    1.7986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4987    0.3696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1967    1.4966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  7  8  1  0
 11 12  1  0
 12  7  1  0
  4 13  1  0
  8 13  1  0
  8  9  1  1
 10  9  1  1
 11 10  1  1
  4  3  1  1
  3  2  1  1
  1  2  1  1
  6 14  1  0
 14 15  1  0
  3 16  1  0
  7 17  1  0
  9 18  1  0
 17 18  1  0
 11 19  1  0
 10 20  1  0
  2 21  1  0
 21 22  1  0
  1 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  2  0
 24 27  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  5  23  24  25  26  27
M  SBL   1  1  25
M  SMT   1 OSO3H
M  SBV   1 25   -4.8526    3.8672
M  STY  1   2 SRU
M  SLB  1   2   2
M  SCN  1   2 HT
M  SAL   2 15   1   2   3   4   5   6   7   8   9  10  11  12  13  23  14
M  SAL   2  6  15  16  17  18  20  21
M  SBL   2  2  24  21
M  SMT   2 n
M  SDI   2  4   -3.4076   -1.1737   -3.4076   -0.3487
M  SDI   2  4    3.4488   -0.0529    3.4488   -0.8779
M  END
>  <MOL_ID>
marinedrugs-11-02216-s007

>  <DOI>
10.3390/md11062216

$$$$

File : marinedrugs-11-02216-s007-mod.mol

 27 29  0  0  0  0  0  0  0  0999 V2000
   -0.0187    1.5267    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4212    2.0492   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1715    1.4713    1.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1077   -0.0573    1.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7413   -0.4753    1.1306 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6411   -2.5455   -0.8861 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8587   -1.9426   -0.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9970   -2.3733   -1.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8420   -1.4961   -2.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4907   -1.8044   -3.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4388   -1.7050   -2.0382 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7635   -0.5198   -0.0335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4314   -0.5342    0.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4195   -1.9578   -0.0502 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5360    1.8940    1.1635 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2277   -3.8809   -1.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6504   -3.7203   -1.4718 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5183   -3.2498   -3.5873 *   0  0  0  0  0  0  0  0  0  0  0  0
    3.8929   -0.1163   -1.9826 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0684    1.6417   -1.2076 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0700    2.5303   -1.6495 *   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7077    2.0013   -1.1480 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5153    3.2695   -0.9117 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2824    3.4820   -2.0889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0933    3.1423    0.3802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5270    4.4240   -0.8286 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  7  8  1  0
 11 12  1  0
 12  7  1  0
  4 13  1  0
  8 13  1  0
  8  9  1  0
 10  9  1  0
 11 10  1  0
  4  3  1  0
  3  2  1  0
  1  2  1  0
  6 14  1  0
 14 15  1  0
  3 16  1  0
  7 17  1  0
  9 18  1  0
 17 18  1  0
 11 19  1  0
 10 20  1  0
  2 21  1  0
 21 22  1  0
  1 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  2  0
 24 27  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  5  23  24  25  26  27
M  SBL   1  1  25
M  SMT   1 OSO3H
M  SBV   1 25   -4.8526    3.8672
M  STY  1   2 SRU
M  SLB  1   2   2
M  SCN  1   2 HT
M  SAL   2 15   1   2   3   4   5   6   7   8   9  10  11  12  13  23  14
M  SAL   2  6  15  16  17  18  20  21
M  SBL   2  2  24  21
M  SMT   2 n
M  SDI   2  4   -3.4076   -1.1737   -3.4076   -0.3487
M  SDI   2  4    3.4488   -0.0529    3.4488   -0.8779
M  END
>  <MOL_ID>
marinedrugs-11-02216-s007-mod

>  <DOI>
10.3390/md11062216

$$$$

File : marinedrugs-11-02216-s006.mol

 29 29  0  0  0  0  0  0  0  0999 V2000
   -3.7104    0.6273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2979   -0.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4998    0.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7065   -0.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1190    0.6273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9171    0.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0947   -0.3007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6316    0.8307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6316    1.6557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0873   -0.5925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9096    0.1263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1128    0.3398    0.0000 *   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5072    0.4137    0.0000 *   0  0  0  0  0  0  0  0  0  0  0  0
    0.9096    0.5390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3221   -0.1755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1202    0.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9135   -0.1755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5010    0.5390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7029    0.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5253   -0.3890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9884    0.7424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9884    1.5674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7104    0.0380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5072    0.2515    0.0000 *   0  0  0  0  0  0  0  0  0  0  0  0
    0.1128    0.3254    0.0000 *   0  0  0  0  0  0  0  0  0  0  0  0
    2.2711   -1.6557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5567   -1.2432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5567   -0.4182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8422   -1.6557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  3  1  1
  3  2  1  1
  1  2  1  1
  2  7  1  0
  6  8  1  0
  8  9  1  0
  3 10  1  0
  4 11  1  0
 11 12  1  0
  1 13  1  0
 17 18  1  0
 18 19  1  0
 19 14  1  0
 17 16  1  1
 16 15  1  1
 14 15  1  1
 15 20  1  0
 19 21  1  0
 21 22  1  0
 17 23  1  0
 23 24  1  0
 14 25  1  0
 16 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  26  27  28  29
M  SBL   1  1  26
M  SMT   1 NHCOCH3
M  SBV   1 26   -7.3567    4.5320
M  STY  1   2 SRU
M  SLB  1   2   2
M  SCN  1   2 HT
M  SAL   2 11   4   5   6   1   2   3  11   7   8   9  10
M  SBL   2  2  12  13
M  SMT   2 n
M  SDI   2  4   -0.5112    0.6456   -0.5112   -0.1794
M  SDI   2  4   -4.1088    0.1080   -4.1088    0.9330
M  STY  1   3 SRU
M  SLB  1   3   3
M  SCN  1   3 HT
M  SAL   3 11  26  14  15  16  17  18  19  20  21  22  23
M  SBL   3  2  24  25
M  SMT   3 m
M  SDI   3  4    4.1088    0.5573    4.1088   -0.2677
M  SDI   3  4    0.5112    0.0197    0.5112    0.8447
M  END
>  <MOL_ID>
marinedrugs-11-02216-s006

>  <DOI>
10.3390/md11062216

$$$$

File : marinedrugs-11-02216-s006-mod.mol

 29 29  0  0  0  0  0  0  0  0999 V2000
   -0.0187    1.5267    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4212    2.0492   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1715    1.4713    1.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1077   -0.0573    1.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7413   -0.4753    1.1306 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0684    1.6417   -1.2076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4314   -0.5342    0.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4195   -1.9578   -0.0502 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5742    1.9059    1.1624 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7635   -0.5198   -0.0335 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3517   -1.7945    0.0982 *   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7465    2.0311    1.2947 *   0  0  0  0  0  0  0  0  0  0  0  0
    9.9869   10.5336    7.5128 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4267   11.0561    7.5018 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1771   10.4782    8.7058 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1132    8.9496    8.6513 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7468    8.5316    8.6329 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0076    9.0029    7.5044 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0740   10.6486    6.2947 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5742    8.4727    7.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5861    7.0492    7.4521 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7690    8.4871    7.4689 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3572    7.2125    7.6006 *   0  0  0  0  0  0  0  0  0  0  0  0
    9.2590   11.0381    8.7970 *   0  0  0  0  0  0  0  0  0  0  0  0
   13.5759   10.9116    8.6648 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2967   10.9705    9.8022 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7873   10.6647   10.8595 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7356   11.4162    9.7601 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  3  1  0
  3  2  1  0
  1  2  1  0
  2  7  1  0
  6  8  1  0
  8  9  1  0
  3 10  1  0
  4 11  1  0
 11 12  1  0
  1 13  1  0
 17 18  1  0
 18 19  1  0
 19 14  1  0
 17 16  1  0
 16 15  1  0
 14 15  1  0
 15 20  1  0
 19 21  1  0
 21 22  1  0
 17 23  1  0
 23 24  1  0
 14 25  1  0
 16 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  26  27  28  29
M  SBL   1  1  26
M  SMT   1 NHCOCH3
M  SBV   1 26   -7.3567    4.5320
M  STY  1   2 SRU
M  SLB  1   2   2
M  SCN  1   2 HT
M  SAL   2 11   4   5   6   1   2   3  11   7   8   9  10
M  SBL   2  2  12  13
M  SMT   2 n
M  SDI   2  4   -0.5112    0.6456   -0.5112   -0.1794
M  SDI   2  4   -4.1088    0.1080   -4.1088    0.9330
M  STY  1   3 SRU
M  SLB  1   3   3
M  SCN  1   3 HT
M  SAL   3 11  26  14  15  16  17  18  19  20  21  22  23
M  SBL   3  2  24  25
M  SMT   3 m
M  SDI   3  4    4.1088    0.5573    4.1088   -0.2677
M  SDI   3  4    0.5112    0.0197    0.5112    0.8447
M  END
>  <MOL_ID>
marinedrugs-11-02216-s006-mod

>  <DOI>
10.3390/md11062216

$$$$

File : marinedrugs-11-02216-s005.mol

 52 52  0  0  0  0  0  0  0  0999 V2000
   -1.0160    5.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6035    5.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1946    5.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9879    5.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5754    5.8255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2227    5.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4363    6.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2782    6.8259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7304    5.4130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4004    5.3246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8129    4.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8129    3.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4004    3.8956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8129    1.7522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4004    2.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8129    0.3233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4004    1.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8129   -1.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4004   -0.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4004   -1.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6379    4.6101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6379    3.1811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6071    4.6057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1946    3.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6071    3.1767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1946    2.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6071    1.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1946    1.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6071    0.3188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1946   -0.3956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6071   -1.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1946   -1.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6071   -2.5391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6304    3.8912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6304    2.4622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9879    5.9360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8129    5.9360    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.6379    5.9360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8129    5.1110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8129    6.7610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8129   -2.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4004   -3.2491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8129   -3.9636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4004   -4.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2254   -4.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1946   -3.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6071   -3.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1946   -4.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6071   -5.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1946   -6.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6071   -6.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2179   -6.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  1  0
  7  8  1  0
  1  2  1  1
  4  3  1  1
  2  3  1  1
  1  9  1  0
  2 10  1  0
 10 11  1  0
 12 13  1  0
 13 11  1  0
 14 15  1  0
 15 12  1  0
 16 17  1  0
 17 14  1  0
 18 19  1  0
 19 16  1  0
 20 18  1  0
 11 21  2  0
 12 22  1  1
  3 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 24 34  2  0
 26 35  1  1
  4 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
 37 40  1  0
 20 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  1  0
 33 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 50 52  1  0
M  END
>  <MOL_ID>
marinedrugs-11-02216-s005

>  <DOI>
10.3390/md11062216

$$$$

File : marinedrugs-11-02216-s005-mod.mol

 52 52  0  0  0  0  0  0  0  0999 V2000
   -0.0187    1.5267    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4212    2.0492   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1715    1.4713    1.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1077   -0.0573    1.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7413   -0.4753    1.1306 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4314   -0.5342    0.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4195   -1.9578   -0.0502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6854    1.9888    1.1869 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0788    1.6351   -1.2271 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9866    2.4650   -2.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3886    3.2096   -4.6089 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6439    2.1021   -3.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0041    4.0688   -6.8729 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1583    2.9022   -5.8950 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6195    4.9279   -9.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7737    3.7613   -8.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2349    5.7870  -11.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3892    4.6205  -10.4229 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0046    5.4796  -12.6869 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3765    3.5030   -2.1765 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9905    3.2801   -4.8958 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5704    1.9047    1.1625 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2911    1.9635    2.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7301    2.4093    2.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3126    2.3866    3.6723 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8051    2.7182    3.6146 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4140    2.5738    5.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9065    2.9055    4.9531 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5154    2.7611    6.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0079    3.0928    6.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6168    2.9484    7.6878 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1093    3.2800    7.6301 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7817    1.6577    3.3571 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6403    3.3550    4.4799 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7635   -0.5198   -0.0335 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5066   -1.9452   -0.1235 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.7675   -1.9572    0.8775 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5625   -3.0188    0.2593 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0158   -2.1907   -1.6310 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8503    6.6461  -13.6648 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6200    6.3387  -14.9509 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4658    7.5053  -15.9288 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1341    8.7517  -15.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1297    7.1463  -17.2596 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7181    3.1356    9.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2106    3.4673    8.9685 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8195    3.3229   10.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3120    3.6546   10.3070 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9209    3.5102   11.7032 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8483    2.0463   12.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3826    3.9611   11.6713 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  1  0
  7  8  1  0
  1  2  1  0
  4  3  1  0
  2  3  1  0
  1  9  1  0
  2 10  1  0
 10 11  1  0
 12 13  1  0
 13 11  1  0
 14 15  1  0
 15 12  1  0
 16 17  1  0
 17 14  1  0
 18 19  1  0
 19 16  1  0
 20 18  1  0
 11 21  2  0
 12 22  1  0
  3 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 24 34  2  0
 26 35  1  0
  4 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
 37 40  1  0
 20 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  1  0
 33 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 50 52  1  0
M  END
>  <MOL_ID>
marinedrugs-11-02216-s005-mod

>  <DOI>
10.3390/md11062216

$$$$

File : marinedrugs-11-02216-s004.mol

 73 74  0  0  0  0  0  0  0  0999 V2000
   -3.4635    4.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0510    3.3248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2529    3.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4596    3.3248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8721    4.0393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6702    3.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6615    3.2968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0740    2.5823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8721    2.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6654    2.5823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2529    3.2968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4548    3.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2413    3.8847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4444    4.0982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3847    4.2428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3847    5.0678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0529    2.8843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1779    3.6268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8478    3.1113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8404    2.8194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2529    2.1050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8404    1.3905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2529    0.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8404   -0.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2529   -0.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8404   -1.4674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2529   -2.1819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8404   -2.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2529   -3.6108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8404   -4.3253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0779    2.1050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0779    0.6760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4904   -0.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4904   -1.4674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0779   -0.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0779   -2.1819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4904   -2.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0779   -3.6108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4904   -4.3253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0779   -5.0397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3154   -0.0384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2772    2.7958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1353    2.0814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1353    0.6524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2772    1.3669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1353   -0.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2772   -0.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1353   -2.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2772   -1.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1353   -3.6344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2772   -2.9199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2772   -4.3489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9603    2.0814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9603    0.6524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2846    2.0769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8721    1.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2846    0.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8721   -0.0665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2846   -0.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8721   -1.4954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2846   -2.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8721   -2.9244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2846   -3.6388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8721   -4.3533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2846   -5.0678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0471    1.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6654    3.4073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4904    3.4073    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.3154    3.4073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4904    2.5823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4904    4.2323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2533    0.2909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9678   -0.1216    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
 10 11  1  0
 11 12  1  0
 12  7  1  0
 12 13  1  0
 13 14  1  0
  4 14  1  0
  6 15  1  0
 15 16  1  0
  4  3  1  1
  3  2  1  1
  1  2  1  1
  7  8  1  1
 10  9  1  1
  8  9  1  1
  7 17  1  0
  1 18  1  0
  2 19  1  0
  3 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 21 31  2  0
 23 32  1  1
 32 33  1  0
 34 35  1  0
 35 33  1  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 33 41  2  0
  8 42  1  0
 42 43  1  0
 44 45  1  0
 45 43  1  0
 46 47  1  0
 47 44  1  0
 48 49  1  0
 49 46  1  0
 50 51  1  0
 51 48  1  0
 52 50  1  0
 43 53  2  0
 44 54  1  1
  9 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 56 66  2  0
 10 67  1  0
 67 68  1  0
 68 69  1  0
 68 70  2  0
 68 71  1  0
 58 72  1  1
 72 73  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  72  73
M  SBL   1  1  73
M  SMT   1 OR
M  SBV   1 73   -8.0417    7.4685
M  END
>  <MOL_ID>
marinedrugs-11-02216-s004

>  <DOI>
10.3390/md11062216

$$$$

File : marinedrugs-11-02216-s004-mod.mol

 73 74  0  0  0  0  0  0  0  0999 V2000
   -0.0187    1.5267    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4212    2.0492   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1715    1.4713    1.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1077   -0.0573    1.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7413   -0.4753    1.1306 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7865   -3.8376   -1.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4490   -4.2161   -2.7946 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5733   -3.7194   -3.9491 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3696   -2.2084   -3.8113 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7785   -1.9226   -2.5420 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5745   -2.3220   -1.4245 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8587   -1.9426   -0.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7635   -0.5198   -0.0335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4314   -0.5342    0.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4195   -1.9578   -0.0502 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5248   -4.4994   -1.3564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6854    1.9888    1.1869 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0684    1.6417   -1.2076 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5704    1.9047    1.1625 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2911    1.9635    2.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7301    2.4093    2.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3126    2.3866    3.6723 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8051    2.7182    3.6146 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4140    2.5738    5.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9065    2.9055    4.9531 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5154    2.7611    6.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0079    3.0928    6.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6168    2.9484    7.6878 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1093    3.2800    7.6301 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7817    1.6577    3.3571 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6295    3.3705    4.4929 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5307    3.1066    5.8053 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8614    3.5455    8.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8350    4.0818    6.7197 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1551    4.5356    9.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1815    3.9992   10.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4752    4.9893   11.4417 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5016    4.4529   12.8743 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7953    5.4430   13.8027 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9994    2.0872    6.2535 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7595   -3.5965   -2.8777 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7971   -4.2984   -2.3952 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1771   -4.7146   -1.8375 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1876   -3.7197   -2.4472 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5989   -5.2317   -1.5059 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6021   -4.1825   -2.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0207   -5.7489   -1.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0239   -4.6997   -1.6708 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4425   -6.2661   -0.8428 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4457   -5.2169   -1.3392 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8675   -5.7341   -1.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6161   -5.3941   -1.9193 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8890   -4.8820   -0.4479 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2333   -4.0101   -5.2243 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5009   -4.1374   -6.3485 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1798   -4.4364   -7.6603 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1292   -4.5296   -8.7687 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8266   -4.7090  -10.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7850   -4.6772  -11.2389 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4824   -4.8566  -12.5889 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4409   -4.8248  -13.7092 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1383   -5.0042  -15.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0967   -4.9724  -16.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7941   -5.1518  -17.5294 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2955   -4.0112   -6.3045 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6323   -1.5464   -3.9089 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7982   -0.0566   -4.4963 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.3942   -0.0461   -6.0547 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9152    0.8686   -3.7515 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3288    0.4163   -4.3355 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2743   -5.6478   -8.5219 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1424   -5.3424   -7.7385 R   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
 10 11  1  0
 11 12  1  0
 12  7  1  0
 12 13  1  0
 13 14  1  0
  4 14  1  0
  6 15  1  0
 15 16  1  0
  4  3  1  0
  3  2  1  0
  1  2  1  0
  7  8  1  0
 10  9  1  0
  8  9  1  0
  7 17  1  0
  1 18  1  0
  2 19  1  0
  3 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 21 31  2  0
 23 32  1  0
 32 33  1  0
 34 35  1  0
 35 33  1  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 33 41  2  0
  8 42  1  0
 42 43  1  0
 44 45  1  0
 45 43  1  0
 46 47  1  0
 47 44  1  0
 48 49  1  0
 49 46  1  0
 50 51  1  0
 51 48  1  0
 52 50  1  0
 43 53  2  0
 44 54  1  0
  9 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 56 66  2  0
 10 67  1  0
 67 68  1  0
 68 69  1  0
 68 70  2  0
 68 71  1  0
 58 72  1  0
 72 73  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  72  73
M  SBL   1  1  73
M  SMT   1 OR
M  SBV   1 73   -8.0417    7.4685
M  END
>  <MOL_ID>
marinedrugs-11-02216-s004-mod

>  <DOI>
10.3390/md11062216

$$$$

File : marinedrugs-11-02216-s003.mol

 74 75  0  0  0  0  0  0  0  0999 V2000
   -2.7072    5.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2947    5.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4966    5.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7034    5.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1158    5.8255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9139    5.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4178    5.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8303    4.3685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6284    4.5776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4216    4.3685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0092    5.0830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2111    4.8739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9975    5.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2006    5.8844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6284    6.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6284    6.8539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7034    4.6705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4216    5.4130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2466    5.4130    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0716    5.4130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2466    6.2380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2466    4.5880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0841    4.6056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4966    3.8911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0841    3.1767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4966    2.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0841    1.7477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4966    1.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0841    0.3188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4966   -0.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0841   -1.1102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4966   -1.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0841   -2.5391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4966   -3.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0841   -3.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3216    3.8911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3216    2.4622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0409    3.8631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6284    3.1486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0409    2.4342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6284    1.7197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0409    1.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6284    0.2908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0409   -0.4237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6284   -1.1382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0409   -1.8527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6284   -2.5671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0409   -3.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6284   -3.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0409   -4.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8034    3.1486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8034    1.7197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4216    5.1935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2466    5.1935    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.0716    5.1935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2466    4.3685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2466    6.0185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3909    1.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3909   -0.4237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8034    0.2908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3909   -1.8527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8034   -1.1382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3909   -3.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8034   -2.5671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3909   -4.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8034   -3.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3909   -6.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8034   -5.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8034   -6.8539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5659    1.0052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1635    4.9364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5760    5.6509    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
    0.9615    4.1939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5490    4.9084    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
 10 11  1  0
 11 12  1  0
 12  7  1  0
 12 13  1  0
 13 14  1  0
  4 14  1  0
  6 15  1  0
 15 16  1  0
  4  3  1  1
  3  2  1  1
  1  2  1  1
  7  8  1  1
 10  9  1  1
  8  9  1  1
  7 17  1  0
  1 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 19 22  1  0
  3 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 24 36  2  0
 26 37  1  1
  9 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 39 51  2  0
 41 52  1  1
 10 53  1  0
 53 54  1  0
 54 55  1  0
 54 56  2  0
 54 57  1  0
 52 58  1  0
 59 60  1  0
 60 58  1  0
 61 62  1  0
 62 59  1  0
 63 64  1  0
 64 61  1  0
 65 66  1  0
 66 63  1  0
 67 68  1  0
 68 65  1  0
 67 69  1  0
 58 70  2  0
  2 71  1  0
 71 72  1  0
  8 73  1  0
 73 74  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  71  72
M  SBL   1  1  72
M  SMT   1 OR
M  SBV   1 72   -8.8142    8.3721
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  73  74
M  SBL   2  1  74
M  SMT   2 OR
M  SBV   2 74   -8.8142    8.3721
M  END
>  <MOL_ID>
marinedrugs-11-02216-s003

>  <DOI>
10.3390/md11062216

$$$$

File : marinedrugs-11-02216-s003-mod.mol

 74 75  0  0  0  0  0  0  0  0999 V2000
   -0.0187    1.5267    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4212    2.0492   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1715    1.4713    1.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1077   -0.0573    1.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7413   -0.4753    1.1306 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7865   -3.8376   -1.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4490   -4.2161   -2.7946 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5733   -3.7194   -3.9491 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3696   -2.2084   -3.8113 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7785   -1.9226   -2.5420 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5745   -2.3220   -1.4245 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8587   -1.9426   -0.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7635   -0.5198   -0.0335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4314   -0.5342    0.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4195   -1.9578   -0.0502 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5248   -4.4994   -1.3564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6854    1.9888    1.1869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0117    2.9005    1.1422 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4111    3.3403    2.6386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7534    4.1074    0.3256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2194    2.0593    0.4897 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5704    1.9047    1.1625 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2911    1.9635    2.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7301    2.4093    2.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3126    2.3866    3.6723 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8051    2.7182    3.6146 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4140    2.5738    5.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9065    2.9055    4.9531 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5154    2.7611    6.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0079    3.0928    6.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6168    2.9484    7.6878 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1093    3.2800    7.6301 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7181    3.1356    9.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2106    3.4673    8.9685 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7817    1.6577    3.3571 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6403    3.3550    4.4799 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2333   -4.0101   -5.2243 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5009   -4.1374   -6.3485 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1798   -4.4364   -7.6603 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1292   -4.5296   -8.7687 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8266   -4.7090  -10.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7850   -4.6772  -11.2389 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4824   -4.8566  -12.5889 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4409   -4.8248  -13.7092 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1383   -5.0042  -15.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0967   -4.9724  -16.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7941   -5.1518  -17.5294 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7526   -5.1200  -18.6497 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4500   -5.2994  -19.9996 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2955   -4.0112   -6.3045 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2605   -5.6658   -8.5179 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6323   -1.5464   -3.9089 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7982   -0.0566   -4.4963 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.3942   -0.0461   -6.0547 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9152    0.8686   -3.7515 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3288    0.4163   -4.3355 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9945   -5.5729   -8.9541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3307   -6.3534   -9.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0347   -6.7129   -8.7299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6706   -7.1513   -9.6808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3052   -7.5108   -9.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0105   -7.9492  -10.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6450   -8.3087   -9.4532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3503   -8.7471  -10.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9849   -9.1066   -9.8148 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6902   -9.5450  -10.7657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3247   -9.9045  -10.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6646  -10.7024  -10.5381 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6244   -4.5752   -9.5264 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0684    1.6417   -1.2076 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9399    2.5637   -2.2666 R   0  0  0  0  0  0  0  0  0  0  0  0
    5.7388   -3.6063   -2.8763 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7815   -4.3976   -2.3520 R   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
 10 11  1  0
 11 12  1  0
 12  7  1  0
 12 13  1  0
 13 14  1  0
  4 14  1  0
  6 15  1  0
 15 16  1  0
  4  3  1  0
  3  2  1  0
  1  2  1  0
  7  8  1  0
 10  9  1  0
  8  9  1  0
  7 17  1  0
  1 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 19 22  1  0
  3 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 24 36  2  0
 26 37  1  0
  9 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 39 51  2  0
 41 52  1  0
 10 53  1  0
 53 54  1  0
 54 55  1  0
 54 56  2  0
 54 57  1  0
 52 58  1  0
 59 60  1  0
 60 58  1  0
 61 62  1  0
 62 59  1  0
 63 64  1  0
 64 61  1  0
 65 66  1  0
 66 63  1  0
 67 68  1  0
 68 65  1  0
 67 69  1  0
 58 70  2  0
  2 71  1  0
 71 72  1  0
  8 73  1  0
 73 74  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  71  72
M  SBL   1  1  72
M  SMT   1 OR
M  SBV   1 72   -8.8142    8.3721
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  73  74
M  SBL   2  1  74
M  SMT   2 OR
M  SBV   2 74   -8.8142    8.3721
M  END
>  <MOL_ID>
marinedrugs-11-02216-s003-mod

>  <DOI>
10.3390/md11062216

$$$$

File : marinedrugs-11-02216-s002.mol

 44 44  0  0  0  0  0  0  0  0999 V2000
   -0.6035    5.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1910    4.5033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6071    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4004    4.5033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9879    5.2178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1898    5.0088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4004    5.4313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9879    4.7169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4004    4.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4004    2.5734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9879    3.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4004    1.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9879    1.8590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4004   -0.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9879    0.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4004   -1.7134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9879   -0.9989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4004   -3.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9879   -2.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4004   -4.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9879   -3.8568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2254    4.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2254    2.5734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9879   -5.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0196    3.9979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6071    3.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0196    2.5690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6071    1.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0196    1.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6071    0.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0196   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6071   -1.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0196   -1.7178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6071   -2.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0196   -3.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6071   -3.8612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0196   -4.5757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6071   -5.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0196   -6.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2179    3.2835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2179    1.8545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3936    5.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3209    6.0046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2254    4.5033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  1  2  1  1
  4  3  1  1
  2  3  1  1
  1  7  1  0
  2  8  1  0
  8  9  1  0
 10 11  1  0
 11  9  1  0
 12 13  1  0
 13 10  1  0
 14 15  1  0
 15 12  1  0
 16 17  1  0
 17 14  1  0
 18 19  1  0
 19 16  1  0
 20 21  1  0
 21 18  1  0
  9 22  2  0
 10 23  1  1
 20 24  1  0
  3 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 26 40  2  0
 28 41  1  1
  6 42  1  0
 42 43  1  0
  4 44  1  4
M  END
>  <MOL_ID>
marinedrugs-11-02216-s002

>  <DOI>
10.3390/md11062216

$$$$

File : marinedrugs-11-02216-s002-mod.mol

 44 44  0  0  0  0  0  0  0  0999 V2000
    0.2699    1.0887    0.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4212    2.0492   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4261    2.0186    1.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9092    0.5809    1.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7864   -0.2650    1.6199 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8362   -0.3131    0.5536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4176    1.5334    1.4842 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0847    1.6314   -1.2380 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4769    2.5555   -2.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4980    3.3598   -4.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1595    2.1258   -3.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7456    4.1783   -6.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3005    2.9349   -5.4806 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9931    4.9968   -8.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5480    3.7535   -7.4846 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2407    5.8154  -10.2611 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7956    4.5720   -9.4886 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4883    6.6339  -12.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0432    5.3905  -11.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7358    7.4524  -14.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2907    6.2090  -13.4966 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2806    3.7328   -1.9222 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2896    3.9990   -4.6653 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5383    7.0276  -15.5006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5686    2.8772    0.8333 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3127    3.4083    1.8237 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4879    4.2915    1.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1557    4.7586    2.7875 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4203    5.5516    2.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1546    5.9119    3.7450 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4192    6.7050    3.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1535    7.0652    4.7024 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4181    7.8583    4.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1524    8.2185    5.6599 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4170    9.0116    5.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1512    9.3719    6.6173 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4159   10.1650    6.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1501   10.5252    7.5747 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4147   11.3183    7.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0363    3.1753    2.9814 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2512    5.5905    3.5167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3013   -1.2660    0.9264 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2089   -2.5961    1.0383 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5861    0.1308    0.1880 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  1  2  1  0
  4  3  1  0
  2  3  1  0
  1  7  1  0
  2  8  1  0
  8  9  1  0
 10 11  1  0
 11  9  1  0
 12 13  1  0
 13 10  1  0
 14 15  1  0
 15 12  1  0
 16 17  1  0
 17 14  1  0
 18 19  1  0
 19 16  1  0
 20 21  1  0
 21 18  1  0
  9 22  2  0
 10 23  1  0
 20 24  1  0
  3 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 26 40  2  0
 28 41  1  0
  6 42  1  0
 42 43  1  0
  4 44  1  4
M  END
>  <MOL_ID>
marinedrugs-11-02216-s002-mod

>  <DOI>
10.3390/md11062216

$$$$

File : marinedrugs-11-02216-s001.mol

123124  0  0  0  0  0  0  0  0999 V2000
   -2.4597    5.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0472    5.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2491    5.3039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4559    5.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8683    5.8092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6665    5.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6653    5.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0778    4.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8759    4.5614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6691    4.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2567    5.0667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4585    4.8577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2450    5.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4481    5.8681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3810    6.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3810    6.8377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9508    4.6542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1742    5.3967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8441    5.3083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9992    5.3967    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8242    5.3967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9992    4.5717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9992    6.2217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2842    4.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8441    3.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2566    3.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8441    2.4504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0009    5.0091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2566    1.7359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2566    0.3070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8441    1.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2566   -1.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8441   -0.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2566   -2.5509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8441   -1.8364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2566   -3.9798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8441   -3.2654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0816    3.1649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8441   -4.6943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4941    2.4504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3191    2.4504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4941    1.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0816    1.7359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4941   -0.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0816    0.3070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4941   -1.8364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0816   -1.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4941   -3.2654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0816   -2.5509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4941   -4.6943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0816   -3.9798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4941   -6.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0816   -5.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0816   -6.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8366    4.5894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2491    3.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8366    3.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2491    2.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8366    1.7315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2491    1.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8366    0.3026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2491   -0.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8366   -1.1264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2491   -1.8409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8366   -2.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2491   -3.2698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8366   -3.9843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2491   -4.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8366   -5.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0741    3.8749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0741    2.4460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4866    1.7315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4866    0.3026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0741    1.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0741   -0.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4866   -1.1264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0741   -1.8409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4866   -2.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0741   -3.2698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4866   -3.9843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0741   -4.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4866   -5.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0741   -6.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8872    1.7297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2809    4.5658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8684    3.8513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8684    2.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2809    3.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8684    0.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2809    1.7079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8684   -0.4355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2809    0.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8684   -1.8645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2809   -1.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8684   -3.2934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2809   -2.5789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8684   -4.7223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2809   -4.0079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0434    3.8513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0434    2.4224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2809   -5.4368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2884    3.8469    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8759    3.1324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2884    2.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8759    1.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2884    0.9890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8759    0.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2884   -0.4399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8759   -1.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2884   -1.8689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8759   -2.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2884   -3.2978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8759   -4.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2884   -4.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8759   -5.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2884   -6.1557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0509    3.1324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0509    1.7035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6691    5.1773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4941    5.1773    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.3191    5.1773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4941    4.3523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4941    6.0023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
 10 11  1  0
 11 12  1  0
 12  7  1  0
 12 13  1  0
 13 14  1  0
  4 14  1  0
  6 15  1  0
 15 16  1  0
  4  3  1  1
  3  2  1  1
  1  2  1  1
  7  8  1  1
 10  9  1  1
  8  9  1  1
  7 17  1  0
  1 18  1  0
  2 19  1  0
 18 20  1  0
 20 21  1  0
 20 23  2  0
 19 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 24 22  2  0
 20 28  1  0
 29 27  1  0
 30 31  1  0
 31 29  1  0
 32 33  1  0
 33 30  1  0
 34 35  1  0
 35 32  1  0
 36 37  1  0
 37 34  1  0
 26 38  1  1
 36 39  1  0
 38 40  1  0
 40 41  2  0
 42 43  1  0
 43 40  1  0
 44 45  1  0
 45 42  1  0
 46 47  1  0
 47 44  1  0
 48 49  1  0
 49 46  1  0
 50 51  1  0
 51 48  1  0
 52 53  1  0
 53 50  1  0
 52 54  1  0
  3 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 56 70  2  0
 58 71  1  1
 71 72  1  0
 73 74  1  0
 74 72  1  0
 73 75  1  0
 75 76  1  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
 79 80  1  0
 80 81  1  0
 81 82  1  0
 82 83  1  0
 72 84  2  0
  8 85  1  0
 85 86  1  0
 87 88  1  0
 88 86  1  0
 89 90  1  0
 90 87  1  0
 91 92  1  0
 92 89  1  0
 93 94  1  0
 94 91  1  0
 95 96  1  0
 96 93  1  0
 97 98  1  0
 98 95  1  0
 86 99  2  0
 87100  1  1
 97101  1  0
  9102  1  0
102103  1  0
103104  1  0
104105  1  0
105106  1  0
106107  1  0
107108  1  0
108109  1  0
109110  1  0
110111  1  0
111112  1  0
112113  1  0
113114  1  0
114115  1  0
115116  1  0
103117  2  0
105118  1  1
 10119  1  0
119120  1  0
120121  1  0
120122  2  0
120123  1  0
M  END
>  <MOL_ID>
marinedrugs-11-02216-s001

>  <DOI>
10.3390/md11062216

$$$$

File : marinedrugs-11-02216-s001-mod.mol

123124  0  0  0  0  0  0  0  0999 V2000
   -1.3018    0.6302    0.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    1.4350    0.4534 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9641    0.7649    1.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1941   -0.6860    1.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0598   -1.3692    0.9506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9843   -0.8155    0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1956   -3.3224   -2.5989 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8916   -3.2123   -3.9590 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9922   -2.4270   -4.9184 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6849   -1.0560   -4.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0668   -1.2302   -3.0338 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8804   -1.9168   -2.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1313   -2.0196   -0.7504 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8075   -0.7085   -0.2835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2729   -1.6404    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9962   -2.9594   -0.4574 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9813   -4.0619   -2.7424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9264    0.6513    1.6879 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6020    1.4693   -0.8677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4026    1.2442    1.9358 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7305    1.2263    3.5119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6446    3.2315   -1.3413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4661    2.6353    1.4345 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1487    2.4023   -1.7196 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6291    2.4156   -3.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0232    3.6156   -3.8786 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6068    3.7009   -5.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4818    0.3418    1.1528 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0969    4.9694   -5.9772 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1706    6.3233   -8.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6806    5.0548   -7.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2444    7.6771  -10.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7543    6.4087   -9.4875 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3181    9.0310  -12.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8281    7.7625  -11.5861 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3919   10.3849  -14.3715 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9018    9.1164  -13.6846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4178    3.4558   -3.9595 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9756   10.4702  -15.7832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1552    4.5773   -3.9764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6146    5.6566   -3.9254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2507    5.9003   -4.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6574    4.4901   -4.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3691    7.2221   -4.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7758    5.8118   -4.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4876    8.5439   -4.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8943    7.1336   -4.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6060    9.8656   -4.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0127    8.4553   -4.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7244   11.1874   -4.4115 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1311    9.7771   -4.4082 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8429   12.5091   -4.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2496   11.0988   -4.4955 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3680   12.4206   -4.5828 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2408    1.4834    1.4391 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0449    1.4267    2.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3582    2.1658    2.5206 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9758    2.1056    3.9191 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0786    2.8557    4.9056 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7497    2.8910    6.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8524    3.6412    7.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5235    3.6764    8.6411 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6263    4.4266    9.6276 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2974    4.4618   11.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4001    5.2120   11.9886 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0712    5.2473   13.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1740    5.9974   14.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8451    6.0327   15.7242 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9478    6.7828   16.7107 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7116    0.7807    3.4901 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0992    0.7198    4.3345 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3031    0.1446    4.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9574   -1.6974    4.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5071   -1.2912    4.5978 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1645   -3.1551    4.7443 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6148   -3.5613    4.4746 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8219   -5.0190    4.8908 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2721   -5.4252    4.6211 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4793   -6.8829    5.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9295   -7.2890    4.7676 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1366   -8.7467    5.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5869   -9.1529    4.9141 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7940  -10.6106    5.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2233    0.7780    3.7274 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1574   -2.5184   -3.8021 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2370   -3.2718   -3.5401 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6360   -3.6957   -3.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5851   -2.6215   -3.3646 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0850   -4.1398   -2.8595 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0225   -3.0510   -3.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5341   -4.5839   -2.6418 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4715   -3.4951   -2.8048 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9831   -5.0280   -2.4242 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9206   -3.9392   -2.5872 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4321   -5.4721   -2.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3696   -4.3833   -2.3696 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8812   -5.9162   -1.9889 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8186   -4.8274   -2.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1280   -4.4714   -3.4451 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3503   -4.3180   -1.8229 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2677   -5.2715   -1.9343 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6794   -2.2511   -6.2002 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9652   -2.0561   -7.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6721   -1.8752   -8.6451 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6381   -1.6730   -9.7545 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3555   -1.3656  -11.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3221   -1.0409  -12.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0395   -0.7335  -13.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0061   -0.4088  -14.5474 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7235   -0.1014  -15.8634 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6901    0.2234  -16.9439 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4075    0.5308  -18.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3741    0.8555  -19.3403 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0915    1.1629  -20.6563 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0581    1.4876  -21.7368 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7755    1.7950  -23.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7537   -2.0262   -7.2788 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8598   -2.8622   -9.9028 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9001   -0.3203   -4.1551 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9400    1.2792   -3.9760 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.1807    1.9768   -5.2125 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2676    1.6510   -2.7111 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4707    1.7768   -3.9365 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
 10 11  1  0
 11 12  1  0
 12  7  1  0
 12 13  1  0
 13 14  1  0
  4 14  1  0
  6 15  1  0
 15 16  1  0
  4  3  1  0
  3  2  1  0
  1  2  1  0
  7  8  1  0
 10  9  1  0
  8  9  1  0
  7 17  1  0
  1 18  1  0
  2 19  1  0
 18 20  1  0
 20 21  1  0
 20 23  2  0
 19 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 24 22  2  0
 20 28  1  0
 29 27  1  0
 30 31  1  0
 31 29  1  0
 32 33  1  0
 33 30  1  0
 34 35  1  0
 35 32  1  0
 36 37  1  0
 37 34  1  0
 26 38  1  0
 36 39  1  0
 38 40  1  0
 40 41  2  0
 42 43  1  0
 43 40  1  0
 44 45  1  0
 45 42  1  0
 46 47  1  0
 47 44  1  0
 48 49  1  0
 49 46  1  0
 50 51  1  0
 51 48  1  0
 52 53  1  0
 53 50  1  0
 52 54  1  0
  3 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 56 70  2  0
 58 71  1  0
 71 72  1  0
 73 74  1  0
 74 72  1  0
 73 75  1  0
 75 76  1  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
 79 80  1  0
 80 81  1  0
 81 82  1  0
 82 83  1  0
 72 84  2  0
  8 85  1  0
 85 86  1  0
 87 88  1  0
 88 86  1  0
 89 90  1  0
 90 87  1  0
 91 92  1  0
 92 89  1  0
 93 94  1  0
 94 91  1  0
 95 96  1  0
 96 93  1  0
 97 98  1  0
 98 95  1  0
 86 99  2  0
 87100  1  0
 97101  1  0
  9102  1  0
102103  1  0
103104  1  0
104105  1  0
105106  1  0
106107  1  0
107108  1  0
108109  1  0
109110  1  0
110111  1  0
111112  1  0
112113  1  0
113114  1  0
114115  1  0
115116  1  0
103117  2  0
105118  1  0
 10119  1  0
119120  1  0
120121  1  0
120122  2  0
120123  1  0
M  END
>  <MOL_ID>
marinedrugs-11-02216-s001-mod

>  <DOI>
10.3390/md11062216

$$$$

File : marinedrugs-11-02168-s012.mol

 14 13  0  0  0  0  0  0  0  0999 V2000
   -2.4452    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7308   -0.2062    0.0000 S   0  3  0  0  0  0  0  0  0  0  0  0
   -1.0163    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3018   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4127    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1271   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4127    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8416    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5561   -0.2062    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.8416    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7311   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5561   -1.0313    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   -1.7311   -0.2062    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   -0.9061   -1.0313    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  2  0
  2 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
M  CHG  2   2   1   9  -1
M  ISO  3  12   2  13   2  14   2
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  11  12  13  14
M  SBL   1  1  10
M  SMT   1 CD3
M  SBV   1 10   -6.7075    2.9700
M  END
>  <MOL_ID>
marinedrugs-11-02168-s012

>  <DOI>
10.3390/md11062168

$$$$

File : marinedrugs-11-02168-s012-mod.mol

 14 13  0  0  0  0  0  0  0  0999 V2000
   -0.0225    1.8097    0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 S   0  3  0  0  0  0  0  0  0  0  0  0
    0.9059   -0.4083    1.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0141   -1.9280    1.6622 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7764   -2.2689    2.9442 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7769   -3.7851    3.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1228   -1.8024    2.8362 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4198   -4.1128    4.4724 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8386   -3.2167    5.1852 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.5210   -5.2740    4.8300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7096   -0.4377    0.4175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3820   -0.0237   -0.3340 H   1  0  0  0  0  0  0  0  0  0  0  0
   -1.8143   -1.5224    0.4406 H   1  0  0  0  0  0  0  0  0  0  0  0
   -1.9612   -0.0275    1.3955 H   1  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  2  0
  2 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
M  CHG  2   2   1   9  -1
M  ISO  3  12   2  13   2  14   2
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  11  12  13  14
M  SBL   1  1  10
M  SMT   1 CD3
M  SBV   1 10   -6.7075    2.9700
M  END
>  <MOL_ID>
marinedrugs-11-02168-s012-mod

>  <DOI>
10.3390/md11062168

$$$$

File : marinedrugs-11-02168-s011.mol

 13 12  0  0  0  0  0  0  0  0999 V2000
    0.3575   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0720   -0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7864   -0.6740    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.0720    0.5635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3570   -0.2615    0.0000 S   0  3  0  0  0  0  0  0  0  0  0  0
   -1.0720   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6595   -1.3885    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   -1.7864   -1.0865    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   -1.4845    0.0405    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   -0.3583    0.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1833    0.5635    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   -0.3583    1.3885    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    0.4667    0.5635    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  1  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  5 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
M  CHG  2   3  -1   5   1
M  ISO  6   7   2   8   2   9   2  11   2  12   2  13   2
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4   6   7   8   9
M  SBL   1  1   5
M  SMT   1 CD3
M  SBV   1  5   -7.3626    2.8116
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  4  10  11  12  13
M  SBL   2  1   9
M  SMT   2 CD3
M  SBV   2  9   -6.6490    4.0491
M  END
>  <MOL_ID>
marinedrugs-11-02168-s011

>  <DOI>
10.3390/md11062168

$$$$

File : marinedrugs-11-02168-s011-mod.mol

 13 12  0  0  0  0  0  0  0  0999 V2000
   -0.0184    1.5028    0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0661   -0.5992   -0.0113 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.0454   -0.6280    0.0087 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6835    2.1307   -0.0026 S   0  3  0  0  0  0  0  0  0  0  0  0
    1.4546    3.9301    0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9076    4.2209    0.9061 H   1  0  0  0  0  0  0  0  0  0  0  0
    2.4282    4.4203    0.0026 H   1  0  0  0  0  0  0  0  0  0  0  0
    0.8906    4.2305   -0.8738 H   1  0  0  0  0  0  0  0  0  0  0  0
    2.2600    1.7815    1.6816 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2107    0.7086    1.8674 H   1  0  0  0  0  0  0  0  0  0  0  0
    3.2895    2.1223    1.7911 H   1  0  0  0  0  0  0  0  0  0  0  0
    1.6261    2.3039    2.3982 H   1  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  1  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  5 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
M  CHG  2   3  -1   5   1
M  ISO  6   7   2   8   2   9   2  11   2  12   2  13   2
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4   6   7   8   9
M  SBL   1  1   5
M  SMT   1 CD3
M  SBV   1  5   -7.3626    2.8116
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  4  10  11  12  13
M  SBL   2  1   9
M  SMT   2 CD3
M  SBV   2  9   -6.6490    4.0491
M  END
>  <MOL_ID>
marinedrugs-11-02168-s011-mod

>  <DOI>
10.3390/md11062168

$$$$

File : marinedrugs-11-02168-s010.mol

 14 13  0  0  0  0  0  0  0  0999 V2000
    0.5640   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2785    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9930   -0.2062    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2785    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1505    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8649   -0.2062    0.0000 S   0  3  0  0  0  0  0  0  0  0  0  0
   -1.5805    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1680    0.9207    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   -0.8660   -0.2062    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   -1.9930   -0.5082    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   -0.8655   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6905   -1.0313    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   -0.8655   -0.2062    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   -0.0405   -1.0313    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  1  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
  6 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
M  CHG  2   3  -1   6   1
M  ISO  6   8   2   9   2  10   2  12   2  13   2  14   2
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4   7   8   9  10
M  SBL   1  1   6
M  SMT   1 CD3
M  SBV   1  6   -6.4760    4.1044
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  4  11  12  13  14
M  SBL   2  1  10
M  SMT   2 CD3
M  SBV   2 10   -5.7610    2.8669
M  END
>  <MOL_ID>
marinedrugs-11-02168-s010

>  <DOI>
10.3390/md11062168

$$$$

File : marinedrugs-11-02168-s010-mod.mol

 14 13  0  0  0  0  0  0  0  0999 V2000
   -0.0184    1.5028    0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0661   -0.5992   -0.0113 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.0454   -0.6280    0.0087 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4170    2.0324   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3924    3.8462    0.0094 S   0  3  0  0  0  0  0  0  0  0  0  0
    0.8901    4.2381    1.7078 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6178    3.8252    2.4064 H   1  0  0  0  0  0  0  0  0  0  0  0
    0.8409    5.3199    1.8317 H   1  0  0  0  0  0  0  0  0  0  0  0
   -0.0902    3.8047    1.9060 H   1  0  0  0  0  0  0  0  0  0  0  0
    3.1542    4.2782   -0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6209    3.8705   -0.9018 H   1  0  0  0  0  0  0  0  0  0  0  0
    3.2623    5.3628   -0.0003 H   1  0  0  0  0  0  0  0  0  0  0  0
    3.6379    3.8610    0.8781 H   1  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  1  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
  6 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
M  CHG  2   3  -1   6   1
M  ISO  6   8   2   9   2  10   2  12   2  13   2  14   2
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4   7   8   9  10
M  SBL   1  1   6
M  SMT   1 CD3
M  SBV   1  6   -6.4760    4.1044
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  4  11  12  13  14
M  SBL   2  1  10
M  SMT   2 CD3
M  SBV   2 10   -5.7610    2.8669
M  END
>  <MOL_ID>
marinedrugs-11-02168-s010-mod

>  <DOI>
10.3390/md11062168

$$$$

File : marinedrugs-11-02168-s009.mol

 10 10  0  0  0  0  0  0  0  0999 V2000
   -1.0717    0.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.0717    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  7  9  2  0
  1 10  1  0
M  CHG  2   1   1   8  -1
M  END
>  <MOL_ID>
marinedrugs-11-02168-s009

>  <DOI>
10.3390/md11062168

$$$$

File : marinedrugs-11-02168-s009-mod.mol

 10 10  0  0  0  0  0  0  0  0999 V2000
   -0.0158    1.3152    0.0093 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1964   -0.7029   -0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3899   -0.0039   -0.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3392    1.3968   -0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0925    2.0260    0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5814    2.1928   -0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6676    1.6309   -0.0327 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.5250    3.4143   -0.0134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3060    2.0092    0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  7  9  2  0
  1 10  1  0
M  CHG  2   1   1   8  -1
M  END
>  <MOL_ID>
marinedrugs-11-02168-s009-mod

>  <DOI>
10.3390/md11062168

$$$$

File : marinedrugs-11-02168-s008.mol

 10 10  0  0  0  0  0  0  0  0999 V2000
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  7  9  2  0
  6 10  1  0
M  CHG  2   6   1   8  -1
M  END
>  <MOL_ID>
marinedrugs-11-02168-s008

>  <DOI>
10.3390/md11062168

$$$$

File : marinedrugs-11-02168-s008-mod.mol

 10 10  0  0  0  0  0  0  0  0999 V2000
    0.0333    1.4604    0.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0236    0.0846    0.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1423   -0.6593    0.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3326    0.0050   -0.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3153    1.3905   -0.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1757    2.0656   -0.1570 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.5771    2.1148   -0.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5574    3.1672   -1.1415 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.6394    1.6608   -0.1203 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1921    3.5212   -0.3222 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  7  9  2  0
  6 10  1  0
M  CHG  2   6   1   8  -1
M  END
>  <MOL_ID>
marinedrugs-11-02168-s008-mod

>  <DOI>
10.3390/md11062168

$$$$

File : marinedrugs-11-02168-s007.mol

 10  9  0  0  0  0  0  0  0  0999 V2000
   -2.1434   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.2062    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.6188    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4289    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  2  6  1  0
  2  7  1  0
  5  8  1  0
  8  9  1  0
  8 10  2  0
M  CHG  2   2   1   9  -1
M  END
>  <MOL_ID>
marinedrugs-11-02168-s007

>  <DOI>
10.3390/md11062168

$$$$

File : marinedrugs-11-02168-s007-mod.mol

 10  9  0  0  0  0  0  0  0  0999 V2000
   -0.0178    1.4648    0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.7126   -0.4907    1.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0036    0.0027    2.4509 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7364   -0.5041    3.6905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3761   -0.5125    0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6897   -0.4778   -1.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0310   -0.0181    4.9303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9707    0.6699    4.8317 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.4621   -0.3129    6.0321 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  2  6  1  0
  2  7  1  0
  5  8  1  0
  8  9  1  0
  8 10  2  0
M  CHG  2   2   1   9  -1
M  END
>  <MOL_ID>
marinedrugs-11-02168-s007-mod

>  <DOI>
10.3390/md11062168

$$$$

File : marinedrugs-11-02168-s006.mol

  9  8  0  0  0  0  0  0  0  0999 V2000
   -1.7862    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.2062    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.2062    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  2  7  1  0
  5  8  2  0
  2  9  1  0
M  CHG  2   2   1   6  -1
M  END
>  <MOL_ID>
marinedrugs-11-02168-s006

>  <DOI>
10.3390/md11062168

$$$$

File : marinedrugs-11-02168-s006-mod.mol

  9  8  0  0  0  0  0  0  0  0999 V2000
   -0.0178    1.4648    0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.7126   -0.4907    1.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0036    0.0027    2.4509 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7253   -0.4965    3.6718 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7249   -1.1833    3.5467 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.3761   -0.5125    0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3154   -0.2136    4.7847 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6897   -0.4778   -1.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  2  7  1  0
  5  8  2  0
  2  9  1  0
M  CHG  2   2   1   6  -1
M  END
>  <MOL_ID>
marinedrugs-11-02168-s006-mod

>  <DOI>
10.3390/md11062168

$$$$

File : marinedrugs-11-02168-s005.mol

 11 10  0  0  0  0  0  0  0  0999 V2000
   -2.5006    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.2062    0.0000 S   0  3  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.2062    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.7862    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  2  7  1  0
  5  8  1  0
  6  9  1  0
  9 10  1  0
  9 11  2  0
M  CHG  2   2   1  10  -1
M  END
>  <MOL_ID>
marinedrugs-11-02168-s005

>  <DOI>
10.3390/md11062168

$$$$

File : marinedrugs-11-02168-s005-mod.mol

 11 10  0  0  0  0  0  0  0  0999 V2000
   -0.0225    1.8097    0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 S   0  3  0  0  0  0  0  0  0  0  0  0
    0.9059   -0.4083    1.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3910   -0.0938    1.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1533   -0.4348    2.6133 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6530   -0.2387    2.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7096   -0.4377    0.4175 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7176    0.4240    3.6691 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4125   -0.6907    3.6029 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -1.1291    4.5681 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.6294   -0.6181    3.6253 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  2  7  1  0
  5  8  1  0
  6  9  1  0
  9 10  1  0
  9 11  2  0
M  CHG  2   2   1  10  -1
M  END
>  <MOL_ID>
marinedrugs-11-02168-s005-mod

>  <DOI>
10.3390/md11062168

$$$$

File : marinedrugs-11-02168-s004.mol

  7  6  0  0  0  0  0  0  0  0999 V2000
   -1.4289   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.2062    0.0000 S   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.6188    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.7145    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  2  7  1  0
M  CHG  2   2   1   5  -1
M  END
>  <MOL_ID>
marinedrugs-11-02168-s004

>  <DOI>
10.3390/md11062168

$$$$

File : marinedrugs-11-02168-s004-mod.mol

  7  6  0  0  0  0  0  0  0  0999 V2000
   -0.0225    1.8097    0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 S   0  3  0  0  0  0  0  0  0  0  0  0
    0.9059   -0.4083    1.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3687   -0.0986    1.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7648    0.3530    0.2731 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.1560   -0.2995    2.2430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7096   -0.4377    0.4175 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  2  7  1  0
M  CHG  2   2   1   5  -1
M  END
>  <MOL_ID>
marinedrugs-11-02168-s004-mod

>  <DOI>
10.3390/md11062168

$$$$

File : marinedrugs-11-02168-s003.mol

  8  7  0  0  0  0  0  0  0  0999 V2000
   -1.4289   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.2062    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.6188    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.7145    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  2  7  1  0
  2  8  1  0
M  CHG  2   2   1   5  -1
M  END
>  <MOL_ID>
marinedrugs-11-02168-s003

>  <DOI>
10.3390/md11062168

$$$$

File : marinedrugs-11-02168-s003-mod.mol

  8  7  0  0  0  0  0  0  0  0999 V2000
   -0.1127    1.4453    0.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0050   -0.0182    0.0188 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.9377   -0.4867    1.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4089   -0.1365    2.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5988    0.5411    2.5190 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.9888   -0.5309    3.4078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3248   -0.6176    0.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4797   -0.4138   -1.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  2  7  1  0
  2  8  1  0
M  CHG  2   2   1   5  -1
M  END
>  <MOL_ID>
marinedrugs-11-02168-s003-mod

>  <DOI>
10.3390/md11062168

$$$$

File : marinedrugs-11-02168-s002.mol

  8  7  0  0  0  0  0  0  0  0999 V2000
   -1.7862    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.2062    0.0000 S   0  3  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.2062    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  2  7  1  0
  5  8  2  0
M  CHG  2   2   1   6  -1
M  END
>  <MOL_ID>
marinedrugs-11-02168-s002

>  <DOI>
10.3390/md11062168

$$$$

File : marinedrugs-11-02168-s002-mod.mol

  8  7  0  0  0  0  0  0  0  0999 V2000
   -0.0225    1.8097    0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 S   0  3  0  0  0  0  0  0  0  0  0  0
    0.9059   -0.4083    1.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0141   -1.9280    1.6622 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7649   -2.2638    2.9249 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1754   -1.3704    3.6459 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.7096   -0.4377    0.4175 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9619   -3.4288    3.2255 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  2  7  1  0
  5  8  2  0
M  CHG  2   2   1   6  -1
M  END
>  <MOL_ID>
marinedrugs-11-02168-s002-mod

>  <DOI>
10.3390/md11062168

$$$$

File : marinedrugs-11-02154-s003.mol

 26 28  0  0  0  0  0  0  0  0999 V2000
   -0.1509    0.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6741    0.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9628    0.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6741   -0.5340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1509   -0.5340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8934   -0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5799   -0.5340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8934    1.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5799    0.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5847    1.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6878   -0.8523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1828    0.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6672    0.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2241   -0.2954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8422    0.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3664   -0.1642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2928    1.4577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4768    1.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5462    0.6386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2616    0.1804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1070   -1.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1509   -1.3590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7878    0.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4272    0.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2003   -0.6593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2241    1.0525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  1  8  1  0
  8  9  1  0
  9 10  1  0
  7 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 11 14  1  0
 13 15  1  0
  9 16  2  0
  8 17  1  6
  8 18  1  1
  3 19  1  6
  5 20  1  1
  6 21  1  6
  5 22  1  0
  6 22  1  0
  3 23  1  0
 23 24  1  0
 17 24  1  0
 23 25  2  0
 24 26  2  0
M  END
>  <MOL_ID>
marinedrugs-11-02154-s003

>  <DOI>
10.3390/md11062154

$$$$

File : marinedrugs-11-02154-s003-mod.mol

 26 28  0  0  0  0  0  0  0  0999 V2000
    0.1559    1.8525    0.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0594    0.3535   -0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0080   -0.3799    1.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3389   -1.0695    1.5416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9345   -1.4554    0.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4634   -2.7677   -0.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2815   -2.7851   -1.9608 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6611    2.1353    0.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3685    1.1432   -0.6981 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8700    0.9150   -2.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1367   -3.2282   -2.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5806   -0.2904   -2.7175 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5797   -1.3782   -3.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1203   -2.1239   -2.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1080   -1.6045   -4.4247 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3276    0.5357   -0.2868 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1598    2.0275    1.5391 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9164    3.5502   -0.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7808   -1.1533    1.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1496   -0.6194   -0.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5137   -3.6651    0.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7796   -2.6012    0.0883 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3327    0.5438    2.4089 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4485    1.4473    2.4829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4958    0.5330    3.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7964    1.7231    3.6143 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  1  8  1  0
  8  9  1  0
  9 10  1  0
  7 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 11 14  1  0
 13 15  1  0
  9 16  2  0
  8 17  1  0
  8 18  1  0
  3 19  1  0
  5 20  1  0
  6 21  1  0
  5 22  1  0
  6 22  1  0
  3 23  1  0
 23 24  1  0
 17 24  1  0
 23 25  2  0
 24 26  2  0
M  END
>  <MOL_ID>
marinedrugs-11-02154-s003-mod

>  <DOI>
10.3390/md11062154

$$$$

File : marinedrugs-11-02154-s002.mol

 27 28  0  0  0  0  0  0  0  0999 V2000
   -0.1229    0.5915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7021    0.5915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9908    0.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7021   -0.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1229   -0.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8654   -1.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5519   -0.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8654    1.1484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5519    0.5915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5567    1.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6598   -0.8935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1548    0.4059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6392    0.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1961   -0.3366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8142    0.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3384   -0.2054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2779   -1.7317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4529   -1.7317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2821    1.7317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4488    1.7317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8158    0.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3992   -0.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3414   -1.3060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5742    0.5974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2283    0.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1961   -0.7829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2896    0.1392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  1  8  1  0
  8  9  1  0
  9 10  1  0
  7 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 11 14  1  0
 13 15  1  0
  9 16  2  0
  6 17  1  1
  6 18  1  6
  8 19  1  6
  8 20  1  1
  3 21  1  0
 21 22  1  0
 22 23  1  0
  5 23  1  6
  3 24  1  6
 21 25  2  0
 22 26  2  0
  5 27  1  1
M  END
>  <MOL_ID>
marinedrugs-11-02154-s002

>  <DOI>
10.3390/md11062154

$$$$

File : marinedrugs-11-02154-s002-mod.mol

 27 28  0  0  0  0  0  0  0  0999 V2000
   -0.0076    1.5608    0.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0032    0.0423    0.4423 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8914   -0.3529    1.6065 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9025   -1.4223    1.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8674   -1.6404    2.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0728   -2.4684    1.8821 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0809   -1.6061    1.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3958    2.0957   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4975    2.6945   -1.3787 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3261    2.0241   -2.4434 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7851   -1.4316   -0.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7865    1.9039   -2.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1375    0.4473   -1.8114 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5591    0.0301   -0.6469 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0335   -0.5009   -2.9790 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9196    3.7301   -1.6232 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6437   -3.6900    1.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7161   -2.9521    3.0831 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3532    1.0401    0.1085 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7235    3.1822    1.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1476   -0.9559    2.7705 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8502   -1.9557    3.5927 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1387   -2.2775    3.3842 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4441    0.5126    1.9745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0923   -0.5907    3.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2436   -2.5188    4.4817 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2093   -0.6607    2.6593 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  1  8  1  0
  8  9  1  0
  9 10  1  0
  7 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 11 14  1  0
 13 15  1  0
  9 16  2  0
  6 17  1  0
  6 18  1  0
  8 19  1  0
  8 20  1  0
  3 21  1  0
 21 22  1  0
 22 23  1  0
  5 23  1  0
  3 24  1  0
 21 25  2  0
 22 26  2  0
  5 27  1  0
M  END
>  <MOL_ID>
marinedrugs-11-02154-s002-mod

>  <DOI>
10.3390/md11062154

$$$$

File : marinedrugs-11-02154-s001.mol

 28 31  0  0  0  0  0  0  0  0999 V2000
    0.4468    0.8339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1921    0.0492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6473   -0.6396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4688   -0.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0390   -0.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9275    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2194    1.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2207    1.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8880    0.8336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6329    0.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6950    1.0050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2470    0.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9919   -0.3928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1849   -0.5641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9086    1.8019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2207    2.1437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4468    1.6589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6420    1.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6548    0.0385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7724   -1.2786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0215   -0.7477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8813   -1.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4688   -2.1437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7063   -1.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2938   -0.7148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7063   -0.8053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2217    0.1829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2217    0.6573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  1  7  1  0
  1  8  1  0
  8  9  1  0
  9 10  1  0
 10  2  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 11 15  1  0
  8 16  2  0
  1 17  1  1
  6 18  2  0
 14 20  1  1
  2 21  1  6
  4 22  1  0
 22 23  1  0
 22 24  2  0
  4 25  1  0
 13 26  1  6
 10 27  1  1
 27 19  1  0
 13 19  1  1
 27 28  2  0
M  END
>  <MOL_ID>
marinedrugs-11-02154-s001

>  <DOI>
10.3390/md11062154

$$$$

File : marinedrugs-11-02154-s001-mod.mol

 28 31  0  0  0  0  0  0  0  0999 V2000
   -0.0190    1.5495    0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2189   -0.4470    1.4057 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5396    0.0369    1.9867 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4752    1.4439    2.5331 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7799    2.4574    1.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4266    2.0065   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8512    1.9587   -1.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5607    0.7831   -1.6609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2448   -0.3801   -0.7188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3642    0.6241   -2.7084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0223   -0.7025   -2.9764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6338   -1.7678   -1.9505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1157   -1.6169   -1.6410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6188    1.7841   -3.6361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9231    3.0778   -1.6295 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5044    1.9010    0.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2680    3.5393    1.6254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2778   -1.4555   -0.6719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5978   -2.7514   -0.9433 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8503   -0.3306   -0.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9487   -0.8947    3.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0538   -1.0759    4.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0821   -1.5471    3.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2993   -0.0002    1.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8745   -2.7703   -2.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4733   -0.6794    0.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7016   -0.2976    1.2137 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  1  7  1  0
  1  8  1  0
  8  9  1  0
  9 10  1  0
 10  2  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 11 15  1  0
  8 16  2  0
  1 17  1  0
  6 18  2  0
 14 20  1  0
  2 21  1  0
  4 22  1  0
 22 23  1  0
 22 24  2  0
  4 25  1  0
 13 26  1  0
 10 27  1  0
 27 19  1  0
 13 19  1  0
 27 28  2  0
M  END
>  <MOL_ID>
marinedrugs-11-02154-s001-mod

>  <DOI>
10.3390/md11062154

$$$$

File : marinedrugs-11-02126-s004.mol

 15 14  0  0  0  0  0  0  0  0999 V2000
   -2.1022    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1022    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3877   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6733    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3877    1.2375    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0412   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7557    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4702   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1846    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8991   -0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.3432    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1682    0.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0412   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5147   -0.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8991   -0.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  5  1  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  7 11  1  1
  7 12  1  6
  6 13  1  6
  2 14  1  6
  2 15  1  1
M  END
>  <MOL_ID>
marinedrugs-11-02126-s004

>  <DOI>
10.3390/md11062126

$$$$

File : marinedrugs-11-02126-s004-mod.mol

 15 14  0  0  0  0  0  0  0  0999 V2000
   -0.0187    1.5258    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4117   -0.5257    0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8205   -1.2899    0.9951 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8257    2.2063   -0.0035 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.2343   -1.8115    1.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2143   -3.3368    1.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4721   -3.9213   -0.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3989   -4.6480    0.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4676   -5.3814   -1.3257 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.6497   -3.8664    1.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3871   -3.8111    2.6534 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.0615   -1.3372   -0.5245 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8741   -0.6013    1.4627 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7182   -0.4975   -1.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  5  1  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  7 11  1  0
  7 12  1  0
  6 13  1  0
  2 14  1  0
  2 15  1  0
M  END
>  <MOL_ID>
marinedrugs-11-02126-s004-mod

>  <DOI>
10.3390/md11062126

$$$$

File : marinedrugs-11-02126-s003.mol

 13 13  0  0  0  0  0  0  0  0999 V2000
   -1.4289    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.6188    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.0313    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.0313    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  1 10  2  0
  5 11  1  1
  2 12  1  1
  4 13  1  6
M  END
>  <MOL_ID>
marinedrugs-11-02126-s003

>  <DOI>
10.3390/md11062126

$$$$

File : marinedrugs-11-02126-s003-mod.mol

 13 13  0  0  0  0  0  0  0  0999 V2000
   -0.0184    1.5085    0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9268   -0.4849    1.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3021    0.1650    0.9644 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1811    1.6813    1.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3035    2.2437    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5509    2.3053    1.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8219    3.1864    0.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3999    3.9052    0.0366 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1521    2.1649    0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5446    2.0020    2.4788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6646   -0.6338    0.2784 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9564   -0.2141   -0.6723 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  1 10  2  0
  5 11  1  0
  2 12  1  0
  4 13  1  0
M  END
>  <MOL_ID>
marinedrugs-11-02126-s003-mod

>  <DOI>
10.3390/md11062126

$$$$

File : marinedrugs-11-02126-s002.mol

 15 14  0  0  0  0  0  0  0  0999 V2000
   -2.8579   -0.1510    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.1510    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.2978    0.8449    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1311    0.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.9760    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.9760    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309    0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559    0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  6 10  1  6
  6 11  1  1
  5 12  1  1
  3 13  1  6
  2 14  1  0
  2 15  1  0
M  END
>  <MOL_ID>
marinedrugs-11-02126-s002

>  <DOI>
10.3390/md11062126

$$$$

File : marinedrugs-11-02126-s002-mod.mol

 15 14  0  0  0  0  0  0  0  0999 V2000
    0.0021   -0.0041    0.0020 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0246    1.9617    0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4108    2.4913    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1508    1.9845    1.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6187    2.4096    1.1685 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3299    2.0119    2.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7757    2.4307    2.3916 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2597    3.2708    3.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0740    3.7962    3.1842 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.5361    2.8298    3.8606 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2466    0.4951    2.6460 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4843    1.5178   -0.3549 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.3863    4.2941    0.0119 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7646    2.4686   -1.2267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7407    2.4551    1.2716 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  6 10  1  0
  6 11  1  0
  5 12  1  0
  3 13  1  0
  2 14  1  0
  2 15  1  0
M  END
>  <MOL_ID>
marinedrugs-11-02126-s002-mod

>  <DOI>
10.3390/md11062126

$$$$

File : marinedrugs-11-02113-s007.mol

 32 36  0  0  0  0  0  0  0  0999 V2000
   -0.0148    0.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0148    0.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6996   -0.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4141    0.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4141    0.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6996    1.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7293    1.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4438    0.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4438    0.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7293   -0.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1583    1.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8727    0.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8727    0.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1583   -0.2888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7293   -1.1138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7293    2.1862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6996    2.1862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4438    1.7737    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1286   -0.2888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8430    0.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8430    0.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1286    1.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6696    0.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2852   -0.5907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5872    1.3613    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6680    0.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6696   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3496   -2.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1534   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2079   -2.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4454   -1.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1534   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  1  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  2  1  0
  8 11  1  0
 11 12  1  0
 13 14  1  0
 14  9  1  0
 10 15  2  0
  7 16  2  0
  6 17  1  0
  8 18  1  1
  4 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22  5  1  0
 12 13  1  0
 13 23  1  0
 13 24  1  0
 12 25  1  6
 21 26  2  0
 27 28  1  0
 28 29  1  0
 26 27  1  0
 29 30  2  0
 30 31  1  0
  9 31  1  1
 29 32  1  0
M  END
>  <MOL_ID>
marinedrugs-11-02113-s007

>  <DOI>
10.3390/md11062113

$$$$

File : marinedrugs-11-02113-s007-mod.mol

 32 36  0  0  0  0  0  0  0  0999 V2000
   -0.0148    0.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0148    0.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6996   -0.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4141    0.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4141    0.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6996    1.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7293    1.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4438    0.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4438    0.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7293   -0.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1583    1.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8727    0.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8727    0.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1583   -0.2888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7293   -1.1138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7293    2.1862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6996    2.1862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4438    1.7737    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1286   -0.2888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8430    0.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8430    0.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1286    1.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6696    0.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2852   -0.5907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5872    1.3613    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6680    0.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6696   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3496   -2.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1534   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2079   -2.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4454   -1.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1534   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  1  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  2  1  0
  8 11  1  0
 11 12  1  0
 13 14  1  0
 14  9  1  0
 10 15  2  0
  7 16  2  0
  6 17  1  0
  8 18  1  1
  4 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22  5  1  0
 12 13  1  0
 13 23  1  0
 13 24  1  0
 12 25  1  6
 21 26  2  0
 27 28  1  0
 28 29  1  0
 26 27  1  0
 29 30  2  0
 30 31  1  0
  9 31  1  1
 29 32  1  0
M  END
>  <MOL_ID>
marinedrugs-11-02113-s007-mod

>  <DOI>
10.3390/md11062113

$$$$

File : marinedrugs-11-02113-s006.mol

 31 32  0  0  0  0  0  0  0  0999 V2000
    2.5006    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  1  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  2  1  0
  8 11  1  0
 11 12  1  0
 13 14  1  0
 14  9  1  0
  4 15  1  0
 10 16  2  0
  7 17  2  0
  6 18  1  0
  8 19  1  1
  9 20  1  6
 12 21  2  0
 21 22  1  0
 23 24  1  0
 24 13  2  0
 25 26  1  0
 26 23  1  0
 27 28  1  0
 28 25  2  0
 28 29  1  0
 24 30  1  0
 21 31  1  0
M  END
>  <MOL_ID>
marinedrugs-11-02113-s006

>  <DOI>
10.3390/md11062113

$$$$

File : marinedrugs-11-02113-s006-mod.mol

 31 32  0  0  0  0  0  0  0  0999 V2000
    1.0200    2.1426    1.4603 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1116    0.7467    1.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3033    0.0860    1.5061 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4035    0.8005    1.9744 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3183    2.1686    2.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1336    2.8473    1.9308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2482    2.8301    1.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2891    2.1263    0.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4242    0.6808    0.8457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0679    0.0142    0.7483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8493    2.1255   -1.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5763    3.5398   -1.5616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9125   -0.7322    2.8241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8988    0.6808    2.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5684    0.1523    2.2277 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0442   -1.0973    0.2775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4575    3.9399    1.6329 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0565    4.1850    2.1377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8726    2.9732    0.5087 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3632   -0.0228    0.0300 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5851    3.8505   -2.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6483    2.7937   -2.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1607   -2.4623    4.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2762   -1.0267    3.9307 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2843   -4.4770    4.3298 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1688   -3.0414    3.8863 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2518   -5.1117    1.9724 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3895   -5.4314    3.4386 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6482   -6.8490    3.8797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6597    0.0701    4.7601 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8581    5.2647   -2.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  1  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  2  1  0
  8 11  1  0
 11 12  1  0
 13 14  1  0
 14  9  1  0
  4 15  1  0
 10 16  2  0
  7 17  2  0
  6 18  1  0
  8 19  1  0
  9 20  1  0
 12 21  2  0
 21 22  1  0
 23 24  1  0
 24 13  2  0
 25 26  1  0
 26 23  1  0
 27 28  1  0
 28 25  2  0
 28 29  1  0
 24 30  1  0
 21 31  1  0
M  END
>  <MOL_ID>
marinedrugs-11-02113-s006-mod

>  <DOI>
10.3390/md11062113

$$$$

File : marinedrugs-11-02113-s005.mol

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.7557    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7557   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4702   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1846   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1846    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4702    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0412    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6733    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6733   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0412   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3877    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1022    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1022   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3877   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8991   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0412   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8991   -0.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5147   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8167    0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0412    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4702    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  1  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  2  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
  4 15  1  0
 10 16  2  0
 13 17  1  0
 13 18  1  0
 12 19  1  6
  7 20  2  0
  6 21  1  0
M  END
>  <MOL_ID>
marinedrugs-11-02113-s005

>  <DOI>
10.3390/md11062113

$$$$

File : marinedrugs-11-02113-s005-mod.mol

 21 23  0  0  0  0  0  0  0  0999 V2000
   -0.0170    1.4041    0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2142   -0.6791   -0.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4101    0.0398   -0.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3953    1.4237   -0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1866    2.1140    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3094    2.1066    0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5721    1.3497    0.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5642    0.0036    0.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2772   -0.7400    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8619    2.1334    0.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0291    1.2411   -0.3321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9181   -0.0840    0.4344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7067   -0.7249    0.0361 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5949   -0.6220   -0.0322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2784   -1.9545    0.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8874    0.1902    1.9393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1119   -0.9789    0.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9406    0.9286   -2.1056 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3350    3.3232    0.0350 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1771    3.4696    0.0088 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  1  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  2  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
  4 15  1  0
 10 16  2  0
 13 17  1  0
 13 18  1  0
 12 19  1  0
  7 20  2  0
  6 21  1  0
M  END
>  <MOL_ID>
marinedrugs-11-02113-s005-mod

>  <DOI>
10.3390/md11062113

$$$$

File : marinedrugs-11-02113-s004.mol

 34 37  0  0  0  0  0  0  0  0999 V2000
    0.7557    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7557    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4702    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1846    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1846    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4702    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0412    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6733    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6733    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0412    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3877    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1022    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1022    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3877    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8991    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0412   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8991    0.6260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5147   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6733   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8167    1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0412    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4702    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6733    2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3877   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6733   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1022   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1022   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3877   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6733   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2608   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0412   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0412   -2.4750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8167   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1022   -0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  1  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  2  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
  4 15  1  0
 10 16  2  0
 13 17  1  0
 13 18  1  0
  9 19  1  1
 12 20  1  6
  7 21  2  0
  6 22  1  0
  8 23  1  1
 19 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 25  1  0
 25 30  1  0
 25 31  1  0
 29 32  1  1
 26 33  2  0
 24 34  1  6
M  END
>  <MOL_ID>
marinedrugs-11-02113-s004

>  <DOI>
10.3390/md11062113

$$$$

File : marinedrugs-11-02113-s004-mod.mol

 34 37  0  0  0  0  0  0  0  0999 V2000
    0.5744    1.2041    0.3370 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6783   -0.1887    0.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8802   -0.7285    0.9934 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9789    0.1017    1.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8839    1.4657    0.9713 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6876    2.0256    0.5394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    1.7562   -0.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7049    0.8354   -0.7675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8421   -0.4566    0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4855   -1.0629    0.3070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2250    0.4908   -2.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3013   -0.3766   -2.8378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5136   -1.6491   -2.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6886   -1.3689   -0.6363 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1521   -0.4286    1.6290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3399   -2.2693    0.3610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8086   -2.3187   -2.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3635   -2.6233   -2.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4916   -0.1122    1.4018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7715   -0.8244   -4.5030 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9841    2.9255    0.0845 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6105    3.3606    0.3146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3115    1.6551   -0.8625 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7002   -1.3953    2.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7871   -1.0568    3.7005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9954   -2.0545    1.7888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4998   -3.2266    2.6013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5214   -2.8216    4.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1356   -2.3204    4.4889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4400   -0.5119    4.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8725   -0.0016    3.9220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1310   -1.9467    6.2527 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.6633   -1.6212    0.7486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8667   -2.0762    2.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  1  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  2  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
  4 15  1  0
 10 16  2  0
 13 17  1  0
 13 18  1  0
  9 19  1  0
 12 20  1  0
  7 21  2  0
  6 22  1  0
  8 23  1  0
 19 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 25  1  0
 25 30  1  0
 25 31  1  0
 29 32  1  0
 26 33  2  0
 24 34  1  0
M  END
>  <MOL_ID>
marinedrugs-11-02113-s004-mod

>  <DOI>
10.3390/md11062113

$$$$

File : marinedrugs-11-02113-s003.mol

 32 34  0  0  0  0  0  0  0  0999 V2000
    1.0717    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5831    1.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1987    0.7293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    2.6812    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    3.0938    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  1  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  2  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
  4 15  1  0
 10 16  2  0
 13 17  1  0
 13 18  1  0
  9 19  1  1
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 12 29  1  6
  7 30  2  0
  6 31  1  0
  8 32  1  1
M  END
>  <MOL_ID>
marinedrugs-11-02113-s003

>  <DOI>
10.3390/md11062113

$$$$

File : marinedrugs-11-02113-s003-mod.mol

 32 34  0  0  0  0  0  0  0  0999 V2000
    1.5986    2.0179   -0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4467    0.6345   -0.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5718   -0.1696   -0.3761 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8412    0.3931   -0.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9929    1.7520   -0.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8790    2.5717    0.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3956    2.8429    0.1536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9026    2.3454   -0.4364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1182    0.8785   -0.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0961    0.0544   -0.3905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8595    2.4554   -1.9610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2240    2.0136   -2.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5037    0.5709   -2.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2807    0.3747   -0.6846 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9390   -0.3952   -0.3935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0157   -1.1047   -0.7421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9968    0.2885   -2.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6862   -0.3900   -2.9312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3368    0.8104    1.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.6309    1.9114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5951   -1.1022    2.8052 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5384   -0.2439    3.3047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7694   -2.5026    3.3338 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1150   -3.4627    2.5358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0593   -4.8632    3.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4774   -5.8162    2.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9201   -5.4871    0.8664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5157   -7.2418    2.7561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2184    2.1201   -4.4628 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.4369    3.9004    0.7475 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0419    3.8997    0.3114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2679    3.3419    0.1999 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  1  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  2  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
  4 15  1  0
 10 16  2  0
 13 17  1  0
 13 18  1  0
  9 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 12 29  1  0
  7 30  2  0
  6 31  1  0
  8 32  1  0
M  END
>  <MOL_ID>
marinedrugs-11-02113-s003-mod

>  <DOI>
10.3390/md11062113

$$$$

File : marinedrugs-11-02113-s002.mol

 31 33  0  0  0  0  0  0  0  0999 V2000
    1.0717    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5831    1.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1987    0.7293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    2.6812    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  1  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  2  1  0
  8 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
  4 15  1  0
 10 16  2  0
 13 17  1  0
 13 18  1  0
  9 19  1  1
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 12 29  1  6
  7 30  2  0
  6 31  1  0
M  END
>  <MOL_ID>
marinedrugs-11-02113-s002

>  <DOI>
10.3390/md11062113

$$$$

File : marinedrugs-11-02113-s002-mod.mol

 31 33  0  0  0  0  0  0  0  0999 V2000
    0.2010    3.3879   -0.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0983    1.9816   -0.3952 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2439    1.2206   -0.6038 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4773    1.8473   -0.7470 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5777    3.2293   -0.6837 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4461    4.0051   -0.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0118    4.2022   -0.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3112    3.4931   -0.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3582    2.0909    0.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2132    1.3171   -0.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3513    4.0881   -0.7512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6586    3.3444   -0.8904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3314    1.8507   -1.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5925    1.4430    0.1275 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5921    1.1003   -0.9501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3687    0.1737   -0.6307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6300    1.0464   -1.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4933    1.6174   -2.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1352    2.1591    1.8668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0546    0.7620    2.4262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8156    0.4153    3.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6613    1.4501    4.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8452   -1.0183    3.8981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8582   -1.2015    5.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8878   -2.6351    5.5163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8039   -3.3677    5.4493 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4320   -2.8251    4.7791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7929   -4.7531    6.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5310    3.9113   -2.3629 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9472    5.3862    0.1898 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5482    5.3562   -0.4111 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  1  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  2  1  0
  8 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
  4 15  1  0
 10 16  2  0
 13 17  1  0
 13 18  1  0
  9 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 12 29  1  0
  7 30  2  0
  6 31  1  0
M  END
>  <MOL_ID>
marinedrugs-11-02113-s002-mod

>  <DOI>
10.3390/md11062113

$$$$

File : marinedrugs-11-02054-s010.mol

 36 40  0  0  0  0  0  0  0  0999 V2000
   -2.8153   -0.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8153   -1.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3863   -0.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1008    0.2335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0426   -1.0040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0426   -0.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6719    0.2335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7571    0.2335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7571    1.0585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0426    1.4710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6719    1.0585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7571   -1.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4716   -1.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4716   -0.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0549   -1.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9317   -1.5815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4473   -1.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4473   -0.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8799    0.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0549    0.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7571   -2.2415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4716    0.6460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3863    0.6460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5297    0.2335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5408   -0.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0489   -0.9009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3272   -1.5593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3863    1.4710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2442    0.0345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0426    2.2960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8279    1.8629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2442   -0.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2442   -1.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5297   -1.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1618   -1.4784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3442   -2.2960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  3  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  7  1  0
  5 12  1  0
 12 13  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 14  2  0
 12 21  2  0
  8 14  1  6
  8 22  1  1
  7 23  1  1
  3  4  1  1
  1 24  2  0
  6 25  1  6
 25 26  1  0
 26  3  1  0
 25 27  2  0
 11 28  1  6
 18 29  1  6
 10 30  1  6
 10 31  1  1
 31  9  1  1
 24 32  1  0
 32 33  2  0
 33 34  1  0
 34  2  2  0
 17 35  2  0
 16 36  1  0
M  END
>  <MOL_ID>
marinedrugs-11-02054-s010

>  <DOI>
10.3390/md11062054

$$$$

File : marinedrugs-11-02054-s010-mod.mol

 36 40  0  0  0  0  0  0  0  0999 V2000
   -2.8153   -0.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8153   -1.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3863   -0.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1008    0.2335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0426   -1.0040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0426   -0.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6719    0.2335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7571    0.2335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7571    1.0585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0426    1.4710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6719    1.0585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7571   -1.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4716   -1.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4716   -0.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0549   -1.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9317   -1.5815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4473   -1.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4473   -0.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8799    0.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0549    0.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7571   -2.2415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4716    0.6460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3863    0.6460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5297    0.2335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5408   -0.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0489   -0.9009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3272   -1.5593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3863    1.4710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2442    0.0345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0426    2.2960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8279    1.8629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2442   -0.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2442   -1.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5297   -1.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1618   -1.4784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3442   -2.2960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  3  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  7  1  0
  5 12  1  0
 12 13  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 14  2  0
 12 21  2  0
  8 14  1  6
  8 22  1  1
  7 23  1  1
  3  4  1  1
  1 24  2  0
  6 25  1  6
 25 26  1  0
 26  3  1  0
 25 27  2  0
 11 28  1  6
 18 29  1  6
 10 30  1  6
 10 31  1  1
 31  9  1  1
 24 32  1  0
 32 33  2  0
 33 34  1  0
 34  2  2  0
 17 35  2  0
 16 36  1  0
M  END
>  <MOL_ID>
marinedrugs-11-02054-s010-mod

>  <DOI>
10.3390/md11062054

$$$$

File : marinedrugs-11-02054-s009.mol

 36 39  0  0  0  0  0  0  0  0999 V2000
   -2.8153   -0.1378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8153   -0.9628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3863   -0.1378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1008    0.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0426   -0.1378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6719    0.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7571    0.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7571    1.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0426    1.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6719    1.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4716   -0.9628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4716   -0.1378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0549   -1.5462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9317   -1.5403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4473   -1.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4473   -0.1378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8799    0.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0549    0.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7182   -2.3372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4716    0.6872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3863    0.6872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5297    0.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5408   -0.7212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0489   -0.8597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1283   -1.4356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3863    1.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5151   -2.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2442    0.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2442   -0.1378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2442   -0.9628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5297   -1.3753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2442   -1.2382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0426    2.3372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4716    1.5122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6466   -0.9628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6466   -1.7878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  4  1  1  0
  5  6  1  0
  6  3  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  6  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 12  2  0
 14 19  1  6
  7 12  1  6
  7 20  1  1
  6 21  1  1
  3  4  1  1
  1 22  2  0
  5 23  1  6
 23 24  1  0
 24  3  1  0
 23 25  2  0
 10 26  1  6
 14 27  1  1
 16 28  1  6
 22 29  1  0
 29 30  2  0
 30 31  1  0
 31  2  2  0
 15 32  2  0
  9 33  1  1
  8 34  2  0
 11 35  1  0
  5 35  1  0
 35 36  1  1
M  END
>  <MOL_ID>
marinedrugs-11-02054-s009

>  <DOI>
10.3390/md11062054

$$$$

File : marinedrugs-11-02054-s009-mod.mol

 36 39  0  0  0  0  0  0  0  0999 V2000
   -0.0756    1.4871    0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1711    0.1087   -0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7024    2.4181   -1.4438 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2780    2.1493    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0566    2.1258   -1.5562 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0200    3.2408   -1.4745 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3771    2.4649   -2.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3360    3.5561   -3.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3624    4.6974   -3.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9848    4.0991   -2.7358 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5331    0.7660   -0.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9493    1.2250   -2.8005 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4083   -0.4628    0.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6018   -1.3836    0.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8237   -1.9272   -1.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0425   -1.5175   -1.8395 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6330   -0.5409   -2.9449 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0530    0.7029   -2.3233 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3642   -2.4654    1.2369 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0497    2.7814   -1.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1442    3.8416   -0.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2220    2.2583    0.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3529    0.9655   -2.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0209    1.1558   -2.1245 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8968    0.0126   -2.7251 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5573    3.2342   -3.9233 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8420   -0.6080    0.7824 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6854   -2.7564   -2.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4638    1.6511    0.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5593    0.2726    0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4128   -0.4988   -0.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0239   -2.6922   -1.5370 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7980    5.5725   -1.8406 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0724    3.5235   -4.1510 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3421    1.6906   -0.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6235    2.8408    0.6818 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  4  1  1  0
  5  6  1  0
  6  3  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  6  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 12  2  0
 14 19  1  0
  7 12  1  0
  7 20  1  0
  6 21  1  0
  3  4  1  0
  1 22  2  0
  5 23  1  0
 23 24  1  0
 24  3  1  0
 23 25  2  0
 10 26  1  0
 14 27  1  0
 16 28  1  0
 22 29  1  0
 29 30  2  0
 30 31  1  0
 31  2  2  0
 15 32  2  0
  9 33  1  0
  8 34  2  0
 11 35  1  0
  5 35  1  0
 35 36  1  0
M  END
>  <MOL_ID>
marinedrugs-11-02054-s009-mod

>  <DOI>
10.3390/md11062054

$$$$

File : marinedrugs-11-02054-s008.mol

 34 38  0  0  0  0  0  0  0  0999 V2000
   -2.7741   -0.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7741   -1.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3451   -0.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0596    0.2335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0838   -0.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6306    0.2335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7983    0.2335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7983    1.0585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0838    1.4710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6306    1.0585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4360   -0.8596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5128   -1.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5128   -0.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0961   -1.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9729   -1.5815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4885   -1.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4885   -0.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9211    0.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0961    0.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4360   -1.6846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3854   -2.2960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5128    0.6460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3451    0.6460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4885    0.2335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4995   -0.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0077   -0.9009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4995   -1.5874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3451    1.4710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0838    2.2960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9310   -1.2103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7983   -0.5915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6836    1.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5810   -0.5915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5128   -1.8290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  4  1  1  0
  5  6  1  0
  6  3  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  6  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 13  1  0
 11 20  2  0
  7 22  1  1
  6 23  1  1
  3  4  1  1
  1 24  1  0
  5 25  1  6
 25 26  1  0
 26  3  1  0
 25 27  2  0
 10 28  1  6
  9 29  1  0
  5 11  1  0
 15 21  1  1
  7 13  1  0
 13 12  1  0
 11 30  1  0
 12 30  1  0
 13 31  1  6
 19 32  1  6
 19 33  1  1
 14 33  1  1
 12 34  1  6
M  END
>  <MOL_ID>
marinedrugs-11-02054-s008

>  <DOI>
10.3390/md11062054

$$$$

File : marinedrugs-11-02054-s008-mod.mol

 34 38  0  0  0  0  0  0  0  0999 V2000
   -0.3561    1.4326    0.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2823   -0.0856    0.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7181    1.7940    1.4217 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0594    2.0133    0.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2801    3.5370    1.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2693    1.9957    1.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6294    4.0955    1.7094 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3139    3.3997    2.8260 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9540    2.2116    3.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8182    1.4340    2.6423 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8603    4.1101    0.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1641    6.2180    0.4241 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6591    5.6006    1.7586 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3261    5.9614   -0.5205 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7928    7.1583   -1.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7881    8.3787   -0.5290 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7005    8.2931    0.6787 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9529    7.5944    1.7693 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1806    6.0500    1.6929 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5319    3.4014   -0.8872 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1133    6.9158   -1.8854 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2365    3.8568    0.8362 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7269    1.5728    0.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0590    1.7609   -1.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2030    3.8566    2.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3050    2.8427    2.3761 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1514    4.8484    3.0791 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6851    1.4063    3.6700 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7494    1.5698    4.3179 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8749    5.6151   -0.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1407    5.9964    2.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1144    5.4662    2.7549 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4491    5.6624    0.3200 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0264    7.2921    0.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  4  1  1  0
  5  6  1  0
  6  3  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  6  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 13  1  0
 11 20  2  0
  7 22  1  0
  6 23  1  0
  3  4  1  0
  1 24  1  0
  5 25  1  0
 25 26  1  0
 26  3  1  0
 25 27  2  0
 10 28  1  0
  9 29  1  0
  5 11  1  0
 15 21  1  0
  7 13  1  0
 13 12  1  0
 11 30  1  0
 12 30  1  0
 13 31  1  0
 19 32  1  0
 19 33  1  0
 14 33  1  0
 12 34  1  0
M  END
>  <MOL_ID>
marinedrugs-11-02054-s008-mod

>  <DOI>
10.3390/md11062054

$$$$

File : marinedrugs-11-02054-s007.mol

 32 35  0  0  0  0  0  0  0  0999 V2000
   -3.1725   -0.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1725   -1.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7436   -0.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    0.2335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3146   -0.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0291    0.2335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3998    0.2335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3998    1.0585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3146    1.4710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0291    1.0585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2645   -1.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1143   -1.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1143   -0.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6977   -1.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5745   -1.5815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0901   -1.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0901   -0.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5227    0.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6977    0.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2645   -1.9528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9870   -2.2960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1143    0.6460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7436    0.6460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8870    0.2335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8980   -0.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4062   -0.9009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8980   -1.5874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7436    1.4710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8870   -1.2794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2852    1.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3146    2.2960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0276   -1.6846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  4  1  1  0
  5  6  1  0
  6  3  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  6  1  0
 11 12  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 13  2  0
 11 20  2  0
  7 13  1  6
  7 22  1  1
  6 23  1  1
  3  4  1  1
  1 24  1  0
  5 25  1  6
 25 26  1  0
 26  3  1  0
 25 27  2  0
 10 28  1  6
 19 30  1  0
  9 31  1  0
 16 29  1  1
  5 11  1  0
 15 21  1  1
 12 32  1  1
 14 32  1  1
M  END
>  <MOL_ID>
marinedrugs-11-02054-s007

>  <DOI>
10.3390/md11062054

$$$$

File : marinedrugs-11-02054-s007-mod.mol

 32 35  0  0  0  0  0  0  0  0999 V2000
   -0.3798    1.0202    1.6046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3352   -0.4958    1.8069 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8976    1.3243    2.5860 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0344    1.5414    1.3416 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6278    2.8781    3.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3519    1.7290    2.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7968    2.5573    4.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5617    1.2102    4.8438 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2992    0.2109    4.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2770    0.5444    2.5414 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9099    4.1392    2.4952 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2128    4.8759    2.6429 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8988    3.6209    5.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1666    6.3140    3.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3236    6.7957    4.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8428    6.9337    5.4822 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7732    6.1457    6.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0300    4.9296    6.9612 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0028    3.8372    5.9188 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0714    4.5684    1.7395 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3922    5.8488    3.9784 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7089    2.5175    3.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4506    2.0756    1.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2752    1.3489    0.4084 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3633    3.0484    4.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4264    2.1786    3.6753 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    3.8620    4.9611 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7744   -0.6672    1.7538 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8533    8.3123    5.8581 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2458    3.0246    5.6693 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0369   -1.1859    4.5170 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4469    6.0025    1.7933 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  4  1  1  0
  5  6  1  0
  6  3  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  6  1  0
 11 12  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 13  2  0
 11 20  2  0
  7 13  1  0
  7 22  1  0
  6 23  1  0
  3  4  1  0
  1 24  1  0
  5 25  1  0
 25 26  1  0
 26  3  1  0
 25 27  2  0
 10 28  1  0
 19 30  1  0
  9 31  1  0
 16 29  1  0
  5 11  1  0
 15 21  1  0
 12 32  1  0
 14 32  1  0
M  END
>  <MOL_ID>
marinedrugs-11-02054-s007-mod

>  <DOI>
10.3390/md11062054

$$$$

File : marinedrugs-11-02054-s006.mol

 31 33  0  0  0  0  0  0  0  0999 V2000
   -3.1725   -0.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1725   -1.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7436   -0.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    0.2335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3146   -0.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0291    0.2335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3998    0.2335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3998    1.0585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3146    1.4710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0291    1.0585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2645   -1.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1143   -1.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1143   -0.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6977   -1.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5745   -1.5815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0901   -1.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0901   -0.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5227    0.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6977    0.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2645   -1.9528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9870   -2.2960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1143    0.6460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7436    0.6460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8870    0.2335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8980   -0.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4062   -0.9009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8980   -1.5874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7436    1.4710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8870   -1.2794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2852    1.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3146    2.2960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  4  1  1  0
  5  6  1  0
  6  3  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  6  1  0
 11 12  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 13  2  0
 11 20  2  0
  7 13  1  6
  7 22  1  1
  6 23  1  1
  3  4  1  1
  1 24  1  0
  5 25  1  6
 25 26  1  0
 26  3  1  0
 25 27  2  0
 10 28  1  6
 19 30  1  0
  9 31  1  0
 16 29  1  1
 15 21  2  0
  5 11  1  0
M  END
>  <MOL_ID>
marinedrugs-11-02054-s006

>  <DOI>
10.3390/md11062054

$$$$

File : marinedrugs-11-02054-s006-mod.mol

 31 33  0  0  0  0  0  0  0  0999 V2000
    0.1091    1.9016   -0.3578 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0856    0.3734   -0.4302 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1898    1.9094    1.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5584    2.3864   -0.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7975    3.2579    2.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6809    2.2830    1.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8027    2.7596    3.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4411    1.3506    3.6734 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2968    0.4891    2.6765 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5173    1.0291    1.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2155    4.6278    1.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5264    5.6604    2.7572 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7810    3.6727    4.4585 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9785    6.8731    2.3800 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2867    7.8823    3.4064 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0411    7.5646    4.8608 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2379    6.7949    5.4221 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7993    5.3989    5.8614 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8094    4.4595    4.6848 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2944    4.8735    0.5707 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7347    8.9620    3.0851 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8014    2.7694    2.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9685    2.7673    0.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5599    2.4816   -1.6056 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4227    3.3355    2.8436 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5550    2.5801    2.1576 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1413    3.9911    3.8243 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1178   -0.0364    0.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709    8.7805    5.5920 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9998    4.4032    3.7632 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9325   -0.9527    2.9204 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  4  1  1  0
  5  6  1  0
  6  3  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  6  1  0
 11 12  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 13  2  0
 11 20  2  0
  7 13  1  0
  7 22  1  0
  6 23  1  0
  3  4  1  0
  1 24  1  0
  5 25  1  0
 25 26  1  0
 26  3  1  0
 25 27  2  0
 10 28  1  0
 19 30  1  0
  9 31  1  0
 16 29  1  0
 15 21  2  0
  5 11  1  0
M  END
>  <MOL_ID>
marinedrugs-11-02054-s006-mod

>  <DOI>
10.3390/md11062054

$$$$

File : marinedrugs-11-02054-s005.mol

 32 34  0  0  0  0  0  0  0  0999 V2000
   -3.1725   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1725   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7436   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3146   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3146   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0291    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3998    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3998    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3146    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0291    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3998   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1143   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1143   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6977   -1.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5745   -1.6087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0901   -1.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0901   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5227    0.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6977    0.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3998   -2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1578   -2.1921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1143    0.6188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7436    0.6188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8870    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8980   -0.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4062   -0.9281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4855   -1.5041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7436    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8870   -1.3067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2852    1.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3146    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  3  1  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  7  1  0
  5 12  1  0
 12 13  1  0
 13 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 14  2  0
 12 21  2  0
 16 22  1  6
  8 14  1  6
  8 23  1  1
  7 24  1  1
  3  4  1  1
  1 25  1  0
  6 26  1  6
 26 27  1  0
 27  3  1  0
 26 28  2  0
 11 29  1  6
 17 30  1  0
 20 31  1  0
 10 32  1  0
M  END
>  <MOL_ID>
marinedrugs-11-02054-s005

>  <DOI>
10.3390/md11062054

$$$$

File : marinedrugs-11-02054-s005-mod.mol

 32 34  0  0  0  0  0  0  0  0999 V2000
   -0.4329    2.1692    1.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1094    2.8593    2.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1596    4.0669    0.9120 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0438    2.5667    1.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8555    3.7247   -1.0160 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9972    4.7565   -0.4982 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6345    4.5006    0.9712 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6765    6.1186   -0.6301 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7354    7.1935   -0.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2778    6.9848    1.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7703    5.7575    1.8168 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4335    2.9130   -1.9761 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9999    2.8566   -3.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1936    6.3483   -2.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9930    3.6795   -3.6534 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5580    3.6691   -5.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3604    5.0542   -5.6751 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0353    5.6458   -5.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3009    6.9018   -4.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5461    6.7897   -3.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5113    2.1642   -1.7192 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8767    2.6881   -5.8345 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5446    6.1099    0.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2499    3.6984    1.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5479    0.6519    1.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6842    4.7527   -1.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6873    4.3637   -0.4409 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5516    5.0594   -2.4127 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9609    5.5808    3.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4358    5.9109   -5.2855 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1010    7.2038   -3.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3054    7.9376    1.7394 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  3  1  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  7  1  0
  5 12  1  0
 12 13  1  0
 13 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 14  2  0
 12 21  2  0
 16 22  1  0
  8 14  1  0
  8 23  1  0
  7 24  1  0
  3  4  1  0
  1 25  1  0
  6 26  1  0
 26 27  1  0
 27  3  1  0
 26 28  2  0
 11 29  1  0
 17 30  1  0
 20 31  1  0
 10 32  1  0
M  END
>  <MOL_ID>
marinedrugs-11-02054-s005-mod

>  <DOI>
10.3390/md11062054

$$$$

File : marinedrugs-11-02054-s004.mol

 36 40  0  0  0  0  0  0  0  0999 V2000
   -2.8153   -0.1378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8153   -0.9628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3863   -0.1378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1008    0.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0426   -0.9628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0426   -0.1378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6719    0.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7571    0.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7571    1.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0426    1.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6719    1.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7571   -1.3753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4716   -0.9628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4716   -0.1378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0549   -1.5462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9317   -1.5403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4473   -1.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4473   -0.1378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8799    0.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0549    0.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7571   -2.2003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7182   -2.3372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4716    0.6872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3863    0.6872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5297    0.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5408   -0.7212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0489   -0.8597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3272   -1.5181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3863    1.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7286   -1.7538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2442    0.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0426    2.3372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8279    1.9041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2442   -0.1378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2442   -0.9628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5297   -1.3753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  3  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  7  1  0
  5 12  1  0
 12 13  1  0
 13 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 14  2  0
 12 21  2  0
 16 22  1  6
  8 14  1  6
  8 23  1  1
  7 24  1  1
  3  4  1  1
  1 25  2  0
  6 26  1  6
 26 27  1  0
 27  3  1  0
 26 28  2  0
 11 29  1  6
 16 30  1  1
 18 31  1  6
 10 32  1  6
 10 33  1  1
 33  9  1  1
 25 34  1  0
 34 35  2  0
 35 36  1  0
 36  2  2  0
M  END
>  <MOL_ID>
marinedrugs-11-02054-s004

>  <DOI>
10.3390/md11062054

$$$$

File : marinedrugs-11-02054-s004-mod.mol

 36 40  0  0  0  0  0  0  0  0999 V2000
   -2.8153   -0.1378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8153   -0.9628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3863   -0.1378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1008    0.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0426   -0.9628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0426   -0.1378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6719    0.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7571    0.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7571    1.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0426    1.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6719    1.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7571   -1.3753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4716   -0.9628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4716   -0.1378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0549   -1.5462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9317   -1.5403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4473   -1.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4473   -0.1378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8799    0.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0549    0.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7571   -2.2003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7182   -2.3372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4716    0.6872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3863    0.6872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5297    0.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5408   -0.7212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0489   -0.8597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3272   -1.5181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3863    1.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7286   -1.7538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2442    0.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0426    2.3372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8279    1.9041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2442   -0.1378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2442   -0.9628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5297   -1.3753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  3  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  7  1  0
  5 12  1  0
 12 13  1  0
 13 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 14  2  0
 12 21  2  0
 16 22  1  6
  8 14  1  6
  8 23  1  1
  7 24  1  1
  3  4  1  1
  1 25  2  0
  6 26  1  6
 26 27  1  0
 27  3  1  0
 26 28  2  0
 11 29  1  6
 16 30  1  1
 18 31  1  6
 10 32  1  6
 10 33  1  1
 33  9  1  1
 25 34  1  0
 34 35  2  0
 35 36  1  0
 36  2  2  0
M  END
>  <MOL_ID>
marinedrugs-11-02054-s004-mod

>  <DOI>
10.3390/md11062054

$$$$

File : marinedrugs-11-02054-s003.mol

 32 34  0  0  0  0  0  0  0  0999 V2000
   -3.1393   -0.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1393   -1.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7103   -0.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4248    0.2335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2814   -1.0040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2814   -0.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9959    0.2335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4331    0.2335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4331    1.0585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2814    1.4710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9959    1.0585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4331   -1.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1475   -1.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1475   -0.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -1.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6077   -1.5815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1233   -1.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1233   -0.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    0.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    0.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4331   -2.2415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8537   -1.4165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0202   -2.2960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1475    0.6460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5174    1.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2814    2.2960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7103    0.6460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8537    0.2335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8648   -0.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7029   -0.7565    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6512   -1.5593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7103    1.4710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  3  1  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  7  1  0
  5 12  1  0
 12 13  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 14  2  0
 12 21  2  0
 17 22  2  0
 16 23  1  6
  8 14  1  6
  8 24  1  1
 20 25  1  0
 10 26  1  0
  7 27  1  1
  3  4  1  1
  1 28  1  0
  6 29  1  6
 29 30  1  0
 30  3  1  0
 29 31  2  0
 11 32  1  6
M  END
>  <MOL_ID>
marinedrugs-11-02054-s003

>  <DOI>
10.3390/md11062054

$$$$

File : marinedrugs-11-02054-s003-mod.mol

 32 34  0  0  0  0  0  0  0  0999 V2000
    1.4045    0.6605   -0.7241 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5136   -0.8577   -0.5693 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1991    1.0677    0.9659 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7753    1.2972   -0.4862 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7661    4.0195    1.4691 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4463    2.7758    2.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6274    1.5929    1.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3362    2.6088    3.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0451    1.2801    4.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1182    0.2296    3.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    0.4971    1.7858 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8140    4.9675    1.4689 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0812    6.3043    0.8271 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2166    3.7669    4.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0171    7.1189    1.7231 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2598    7.5686    2.9740 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7616    6.8045    4.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8007    6.3625    5.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4243    5.2253    6.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3410    3.9425    5.2475 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7430    4.7478    1.9833 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9368    6.5453    4.2712 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8637    7.3180    2.8006 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3832    2.5719    3.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2590    2.9561    5.5887 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8380   -1.1657    3.7178 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0512    1.9386    0.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9248    0.9959   -2.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9899    2.7706    2.5345 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3250    1.8195    1.8658 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4891    3.5241    3.3422 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3173   -0.7868    0.9729 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  3  1  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  7  1  0
  5 12  1  0
 12 13  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 14  2  0
 12 21  2  0
 17 22  2  0
 16 23  1  0
  8 14  1  0
  8 24  1  0
 20 25  1  0
 10 26  1  0
  7 27  1  0
  3  4  1  0
  1 28  1  0
  6 29  1  0
 29 30  1  0
 30  3  1  0
 29 31  2  0
 11 32  1  0
M  END
>  <MOL_ID>
marinedrugs-11-02054-s003-mod

>  <DOI>
10.3390/md11062054

$$$$

File : marinedrugs-11-02054-s002.mol

 43 46  0  0  0  0  0  0  0  0999 V2000
   -5.0013   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2863    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0008    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
 10 11  2  0
 11  9  1  0
 11 12  1  0
 13 14  2  0
 14 15  1  0
 15  9  1  0
 13 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 20 12  1  0
 21 22  1  0
 22 20  1  0
 21 23  1  0
 24 25  2  0
 25 26  1  0
 26 22  1  0
 24 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
 31 32  2  0
 32 23  1  0
 31 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 32  1  0
 23 37  2  0
 22 38  1  1
  7 39  2  0
  9 40  1  6
  8 41  1  0
 28 42  1  0
 42 43  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  42  43
M  SBL   1  1  45
M  SMT   1 OMe
M  SBV   1 45   -5.6973    3.3413
M  END
>  <MOL_ID>
marinedrugs-11-02054-s002

>  <DOI>
10.3390/md11062054

$$$$

File : marinedrugs-11-02054-s002-mod.mol

 43 46  0  0  0  0  0  0  0  0999 V2000
   -0.0167    1.3794    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2061   -0.6856   -0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3966    0.0113   -0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3848    1.4070   -0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1667    2.0884    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6569    2.1603   -0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6421    3.5079   -0.0128 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9026    4.2544   -0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5876    5.9295    0.9885 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6839    5.6153    0.5894 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7070    6.4785    0.6886 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7584    2.3248   -2.6852 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7288    3.0588   -2.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3932    4.4134   -1.4603 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0663    1.0823   -3.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3446    0.5737   -3.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3149    1.3074   -2.4158 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0070    2.5499   -1.8941 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4234    7.7711    1.2861 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1233    8.9034   -0.0591 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7013    8.6119    1.3132 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3041    9.5828   -0.8861 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0905   11.5958    1.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7198   10.6967    2.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4332    9.9236    2.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2694   12.3058    1.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0816   12.1160    2.4346 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7077   11.2129    3.4191 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5278   10.5054    3.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8840   10.5803   -3.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7300    9.8770   -2.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2877   10.8519   -4.4209 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5278   10.4284   -4.8648 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3714    9.7312   -4.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9799    9.4530   -2.7250 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2152    9.9536   -0.4933 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4888    8.0596    1.8259 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7162    1.5642   -0.0318 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6492    3.7123    0.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7968    3.9836   -0.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2420   12.8129    2.5555 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0281   12.5665    3.7231 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
 10 11  2  0
 11  9  1  0
 11 12  1  0
 13 14  2  0
 14 15  1  0
 15  9  1  0
 13 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 20 12  1  0
 21 22  1  0
 22 20  1  0
 21 23  1  0
 24 25  2  0
 25 26  1  0
 26 22  1  0
 24 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
 31 32  2  0
 32 23  1  0
 31 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 32  1  0
 23 37  2  0
 22 38  1  0
  7 39  2  0
  9 40  1  0
  8 41  1  0
 28 42  1  0
 42 43  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  42  43
M  SBL   1  1  45
M  SMT   1 OMe
M  SBV   1 45   -5.6973    3.3413
M  END
>  <MOL_ID>
marinedrugs-11-02054-s002-mod

>  <DOI>
10.3390/md11062054

$$$$

File : marinedrugs-11-02042-s005.mol

 41 44  0  0  0  0  0  0  0  0999 V2000
    1.0926   -1.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2997   -0.9233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8657   -0.8651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3025   -0.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2942    0.6470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7930    1.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0001    1.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2282    1.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2330    0.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2396   -0.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9442    0.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6619    0.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6619   -0.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0857   -1.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9190   -2.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3764   -1.5120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4111   -2.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3315   -2.9121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0911    0.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8055    0.4480    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0926   -0.3260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4466    1.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6587   -1.1012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9562   -0.6964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2243   -1.5421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2056   -1.4278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5859   -1.0579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7890   -0.8444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5755   -0.0475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2771    1.5319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6574    1.9017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8605    2.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6470    2.9121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3025    1.1791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0169    2.4166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0169    1.5916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7314    1.1791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3766    0.5548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0911    1.7923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0911    0.9673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8055    0.5548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  2 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
  1 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  6
  3 16  1  6
 15 18  2  0
  5 19  1  0
 19 20  1  0
  1 21  1  6
  9 22  1  1
 23 25  1  0
 24 23  1  6
 24 25  1  1
 10 24  1  0
 13 24  1  0
  2 26  1  1
 26 28  1  0
 27 28  2  0
 28 29  1  0
  8 30  1  1
 30 32  1  0
 31 32  2  0
 32 33  1  0
 11 34  1  6
 34 36  1  0
 35 36  2  0
 36 37  1  0
 12 38  1  6
 38 40  1  0
 39 40  2  0
 40 41  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  26  27  28  29
M  SBL   1  1  29
M  SMT   1 OAc
M  SBV   1 29   -5.8753    5.1516
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  4  30  31  32  33
M  SBL   2  1  33
M  SMT   2 OAc
M  SBV   2 33   -5.8753    5.9491
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  4  34  35  36  37
M  SBL   3  1  37
M  SMT   3 OAc
M  SBV   3 37   -5.7282    5.8625
M  STY  1   4 SUP
M  SLB  1   4   4
M  SAL   4  4  38  39  40  41
M  SBL   4  1  41
M  SMT   4 OAc
M  SBV   4 41   -6.0846    5.6565
M  END
>  <MOL_ID>
marinedrugs-11-02042-s005

>  <DOI>
10.3390/md11062042

$$$$

File : marinedrugs-11-02042-s005-mod.mol

 41 44  0  0  0  0  0  0  0  0999 V2000
    0.0138    1.8741   -0.2402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1256    0.3564   -0.1685 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4804    2.3246   -0.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6579    3.5642    0.5887 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4973    3.6135    1.5985 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3186    2.5133    2.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8797    1.3668    2.5481 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4025    1.0857    2.6401 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0636   -0.2846    2.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2202   -0.1842    1.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8292   -1.2718    3.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7344   -2.7015    2.6840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0895   -2.7781    1.4042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5092    2.3681   -1.6144 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7306    2.7100   -2.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8162    2.6461   -1.6305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3892    3.6041   -1.4298 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7404    3.0063   -3.5739 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6158    4.9488    2.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5100    4.9585    3.7490 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7236    2.5217    0.7970 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2534   -0.7942    1.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2503   -1.5518    1.8492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9550   -1.5332    1.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2408   -1.6526    0.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8561   -0.2941   -1.0030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5885   -0.2228   -2.6738 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5065   -0.5420   -2.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4796   -1.2185   -3.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0027    1.1410    4.0367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5693    2.5920    3.4826 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0116    1.9890    4.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3765    2.1889    5.7961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4085   -0.9375    3.8862 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4596   -1.7391    5.7536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4806   -1.2250    5.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7341   -0.9065    5.9688 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0942   -3.5249    3.6997 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2615   -5.2518    2.9657 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4465   -4.8194    3.7459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1745   -5.7332    4.7708 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  2 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
  1 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
  3 16  1  0
 15 18  2  0
  5 19  1  0
 19 20  1  0
  1 21  1  0
  9 22  1  0
 23 25  1  0
 24 23  1  0
 24 25  1  0
 10 24  1  0
 13 24  1  0
  2 26  1  0
 26 28  1  0
 27 28  2  0
 28 29  1  0
  8 30  1  0
 30 32  1  0
 31 32  2  0
 32 33  1  0
 11 34  1  0
 34 36  1  0
 35 36  2  0
 36 37  1  0
 12 38  1  0
 38 40  1  0
 39 40  2  0
 40 41  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  26  27  28  29
M  SBL   1  1  29
M  SMT   1 OAc
M  SBV   1 29   -5.8753    5.1516
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  4  30  31  32  33
M  SBL   2  1  33
M  SMT   2 OAc
M  SBV   2 33   -5.8753    5.9491
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  4  34  35  36  37
M  SBL   3  1  37
M  SMT   3 OAc
M  SBV   3 37   -5.7282    5.8625
M  STY  1   4 SUP
M  SLB  1   4   4
M  SAL   4  4  38  39  40  41
M  SBL   4  1  41
M  SMT   4 OAc
M  SBV   4 41   -6.0846    5.6565
M  END
>  <MOL_ID>
marinedrugs-11-02042-s005-mod

>  <DOI>
10.3390/md11062042

$$$$

File : marinedrugs-11-02042-s004.mol

 72 76  0  0  0  0  0  0  0  0999 V2000
   -0.7501    0.4439   -2.9286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3657   -1.0268   -3.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4865   -1.7968   -1.8241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7436    0.5403   -1.7657 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7361   -2.3874    0.5617 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2715   -1.9047    0.6604 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8142   -1.3888    0.9869 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0864   -0.2400    0.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6855    1.0326    0.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9902    1.3716    1.4953 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5870    1.4105    1.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2353    1.5073    0.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0701    0.2600   -0.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1373   -1.0065   -0.5450 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0964   -3.5602    1.4841 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6097   -3.4449    1.5766 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9594   -2.1783    1.2234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8684   -2.5869   -1.6435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6476   -3.2222   -1.9261 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1101    2.1631   -0.6622 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0124   -0.6071   -1.3773 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.3845   -4.3237    1.8855 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6288   -4.9473    1.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0246   -2.7773   -0.7560 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1118   -1.2723    1.8909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2496    0.0003    0.6011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3821    1.7810   -1.8014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0835    2.6292    0.2917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8994    3.7653   -0.4477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8831    4.8266    0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6331   -1.7260    2.9452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4562   -2.9850    2.7345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6432   -1.1327    4.0040 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5143    2.3525   -0.5444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0862    3.9168   -1.3320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4905    2.0723   -2.5426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1232    0.9280   -3.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9637    3.1898   -2.5604 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3281    2.7600    1.5198 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8239   -0.5363   -0.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1752    0.8488   -3.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1519    1.0638   -2.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0032   -1.4881   -3.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6921   -1.0867   -3.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5226   -0.2405   -1.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3847   -2.7922    0.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5627   -0.9773    1.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5169    1.2281    2.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0056    1.2495    2.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4748    1.7121   -0.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7137   -3.3679    2.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3943   -3.9059   -1.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6848   -3.6715   -2.9176 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8862    1.9267   -1.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6347    3.1418   -0.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8805   -5.7214    1.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5268   -4.9792    0.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1098   -5.2554    0.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9677   -2.7487   -0.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6993   -1.0026    0.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9727    0.0774    1.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0674    0.7440    0.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6498    5.1460    1.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8288    5.7214   -0.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9252    4.4358   -0.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1861   -2.8702    1.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8069   -3.8735    2.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0592   -3.2011    3.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9475    1.5413   -0.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4079    0.4259   -4.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5842    0.1876   -2.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9475    1.3141   -3.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  4  1  1  0
  1 41  1  0
  1 42  1  0
  2  3  1  0
  2 43  1  0
  2 44  1  0
  3 14  1  0
  3 18  1  0
 19  3  1  0
 13  4  1  0
  4 27  1  0
  4 45  1  0
  5  6  1  0
  5  7  1  0
  5 15  1  0
  5 24  1  0
  6 14  1  0
  6 25  1  0
  6 46  1  0
  7  8  1  0
  7 17  1  0
  7 47  1  0
  8  9  2  0
  8 21  1  0
  9 10  1  0
  9 20  1  0
 10 11  1  0
 10 39  1  0
 10 48  1  0
 11 12  1  0
 11 39  1  0
 11 49  1  0
 12 13  1  0
 12 28  1  0
 12 50  1  0
 13 14  1  0
 13 26  1  0
 14 40  1  0
 15 16  1  0
 15 23  1  0
 15 51  1  0
 16 17  1  0
 16 22  2  0
 18 19  1  0
 19 52  1  0
 19 53  1  0
 20 34  1  0
 20 54  1  0
 20 55  1  0
 23 56  1  0
 23 57  1  0
 23 58  1  0
 24 59  1  0
 25 31  1  0
 26 60  1  0
 26 61  1  0
 26 62  1  0
 27 36  1  0
 28 29  1  0
 29 30  1  0
 29 35  2  0
 30 63  1  0
 30 64  1  0
 30 65  1  0
 31 32  1  0
 31 33  2  0
 32 66  1  0
 32 67  1  0
 32 68  1  0
 34 69  1  0
 36 37  1  0
 36 38  2  0
 37 70  1  0
 37 71  1  0
 37 72  1  0
M  END
>  <MOL_ID>
marinedrugs-11-02042-s004

>  <DOI>
10.3390/md11062042

$$$$

File : marinedrugs-11-02042-s004-mod.mol

 72 76  0  0  0  0  0  0  0  0999 V2000
    0.4674    2.3106   -0.5777 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8946    1.0916    0.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2514    0.6184   -0.2828 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7425    2.9414   -1.1294 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9598   -1.5520   -2.8229 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5100   -0.2154   -2.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6739   -1.4587   -4.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110   -1.3457   -4.6348 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7444   -0.2953   -5.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6505    0.8137   -5.7274 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9521    2.0226   -4.8521 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3404    2.1408   -3.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3028    2.0968   -2.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3808    0.6537   -1.8077 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0592   -2.6410   -2.7425 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0595   -3.2883   -4.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2301   -2.6575   -4.9395 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4105    0.9035    0.4961 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9751   -0.4570    0.5162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7354   -0.2055   -5.5661 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1006   -2.5962   -4.1697 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7360   -4.2410   -4.4090 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6939   -3.6766   -1.6751 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8248   -1.9736   -2.0750 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3480    0.3373   -3.3286 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6655    2.7107   -2.5845 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5297    4.3146   -1.5189 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5290    3.3393   -3.4375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8004    3.1777   -3.5282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7008    4.3821   -3.6286 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6693    0.3659   -3.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6014    0.9792   -4.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1114   -0.1000   -2.0705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9350   -0.0940   -6.9767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2753    2.0667   -3.5293 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7387    5.2531   -0.5823 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5364    6.7087   -0.9159 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0890    4.9309    0.5282 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0331    2.0807   -5.9626 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4262    0.1898   -2.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1822    1.9924   -1.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0533    3.0274    0.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9939    1.3805    1.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1630    0.2902    0.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4998    2.9362   -0.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1693   -0.4615   -1.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1901   -0.5996   -4.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4296    0.5113   -6.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8483    2.6197   -5.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6514    1.2890   -3.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0263   -2.1899   -2.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4890   -0.8076    1.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5709   -1.2007    0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2340   -1.1023   -5.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1519    0.6711   -5.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7439   -4.1447   -1.9331 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4725   -4.4378   -1.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6053   -3.1844   -0.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4451   -2.8108   -2.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3353    2.5228   -1.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0803    2.2630   -3.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5565    3.7856   -2.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0970    5.2894   -3.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2645    4.3376   -4.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3919    4.3903   -2.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0250    1.3431   -4.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1388    1.8101   -3.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145    0.2278   -4.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8637   -0.0320   -7.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2232    6.8031   -1.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7682    7.1272   -0.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4715    7.2488   -0.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  4  1  1  0
  1 41  1  0
  1 42  1  0
  2  3  1  0
  2 43  1  0
  2 44  1  0
  3 14  1  0
  3 18  1  0
 19  3  1  0
 13  4  1  0
  4 27  1  0
  4 45  1  0
  5  6  1  0
  5  7  1  0
  5 15  1  0
  5 24  1  0
  6 14  1  0
  6 25  1  0
  6 46  1  0
  7  8  1  0
  7 17  1  0
  7 47  1  0
  8  9  2  0
  8 21  1  0
  9 10  1  0
  9 20  1  0
 10 11  1  0
 10 39  1  0
 10 48  1  0
 11 12  1  0
 11 39  1  0
 11 49  1  0
 12 13  1  0
 12 28  1  0
 12 50  1  0
 13 14  1  0
 13 26  1  0
 14 40  1  0
 15 16  1  0
 15 23  1  0
 15 51  1  0
 16 17  1  0
 16 22  2  0
 18 19  1  0
 19 52  1  0
 19 53  1  0
 20 34  1  0
 20 54  1  0
 20 55  1  0
 23 56  1  0
 23 57  1  0
 23 58  1  0
 24 59  1  0
 25 31  1  0
 26 60  1  0
 26 61  1  0
 26 62  1  0
 27 36  1  0
 28 29  1  0
 29 30  1  0
 29 35  2  0
 30 63  1  0
 30 64  1  0
 30 65  1  0
 31 32  1  0
 31 33  2  0
 32 66  1  0
 32 67  1  0
 32 68  1  0
 34 69  1  0
 36 37  1  0
 36 38  2  0
 37 70  1  0
 37 71  1  0
 37 72  1  0
M  END
>  <MOL_ID>
marinedrugs-11-02042-s004-mod

>  <DOI>
10.3390/md11062042

$$$$

File : marinedrugs-11-02042-s003.mol

 38 40  0  0  0  0  0  0  0  0999 V2000
    0.3403   -1.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4527   -0.8696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1133   -0.8114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4471   -0.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4519    0.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0407    1.3567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2478    1.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5242    1.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9854    0.6081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9920   -0.2168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6965    1.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4143    0.6081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4143   -0.2168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6965   -0.6350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3333   -1.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1667   -2.1439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6241   -1.4583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6965   -1.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3412   -2.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5792   -2.8584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    0.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9262    1.6287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3403   -0.2723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3979    1.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2151    1.4781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5954    1.8480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7985    2.0615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5850    2.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3866    1.2114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7669    1.5812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9700    1.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7565    2.5916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0524    1.3279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7669    0.9154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0410   -1.2636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7555   -0.0284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7555   -0.8511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4720   -1.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  2 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
  1 15  1  0
 15 16  1  0
 16 17  1  0
 14 18  2  0
 15 19  1  6
  3 17  1  6
 16 20  2  0
  5 21  1  0
 21 22  2  0
  1 23  1  6
  9 24  1  1
  8 25  1  1
 25 27  1  0
 26 27  2  0
 27 28  1  0
 11 29  1  6
 29 31  1  0
 30 31  2  0
 31 32  1  0
 21 33  1  0
 33 34  1  0
  2 35  1  1
 35 37  1  0
 36 37  2  0
 37 38  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  25  26  27  28
M  SBL   1  1  27
M  SMT   1 OAc
M  SBV   1 27   -8.3347    5.8764
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  4  29  30  31  32
M  SBL   2  1  31
M  SMT   2 OAc
M  SBV   2 31   -8.3339    5.8758
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  2  33  34
M  SBL   3  1  35
M  SMT   3 OMe
M  SBV   3 35   -6.9301    6.1045
M  STY  1   4 SUP
M  SLB  1   4   4
M  SAL   4  4  35  36  37  38
M  SBL   4  1  37
M  SMT   4 OAc
M  SBV   4 37   -8.2320    5.2968
M  END
>  <MOL_ID>
marinedrugs-11-02042-s003

>  <DOI>
10.3390/md11062042

$$$$

File : marinedrugs-11-02042-s003-mod.mol

 38 40  0  0  0  0  0  0  0  0999 V2000
    0.1399    1.6441   -0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0204    0.1248   -0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5956    2.1263   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084    3.0600    1.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6646    2.8407    2.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5546    1.6423    2.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8123    0.3180    2.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3935    0.4183    2.6788 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5579   -0.8089    2.3241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4874   -0.4831    1.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1954   -1.2712    3.5865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9823   -2.5515    3.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9744   -2.3843    2.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2739   -1.7575    0.9935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4205    2.2113   -1.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7355    2.9101   -2.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8221    2.8538   -1.2394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3553   -2.3123   -0.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5430    3.2089   -1.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6829    3.4479   -3.0853 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7480    3.8688    3.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0472    4.8602    3.1561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5844    2.2424    1.0676 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4528   -1.9659    1.8761 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4616    0.5582    4.1301 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3289    2.4477    3.9565 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9250    1.6680    4.6613 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0659    1.9414    6.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1028   -0.2216    4.0156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8479   -0.9194    6.0969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3620   -0.1399    5.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2943    0.9241    5.8495 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6009    3.7033    4.2424 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6293    4.7494    5.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2465   -0.4764   -0.4875 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4482   -0.3865   -2.5461 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3544   -0.6925   -1.8079 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6057   -1.3168   -2.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  2 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
  1 15  1  0
 15 16  1  0
 16 17  1  0
 14 18  2  0
 15 19  1  0
  3 17  1  0
 16 20  2  0
  5 21  1  0
 21 22  2  0
  1 23  1  0
  9 24  1  0
  8 25  1  0
 25 27  1  0
 26 27  2  0
 27 28  1  0
 11 29  1  0
 29 31  1  0
 30 31  2  0
 31 32  1  0
 21 33  1  0
 33 34  1  0
  2 35  1  0
 35 37  1  0
 36 37  2  0
 37 38  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  25  26  27  28
M  SBL   1  1  27
M  SMT   1 OAc
M  SBV   1 27   -8.3347    5.8764
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  4  29  30  31  32
M  SBL   2  1  31
M  SMT   2 OAc
M  SBV   2 31   -8.3339    5.8758
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  2  33  34
M  SBL   3  1  35
M  SMT   3 OMe
M  SBV   3 35   -6.9301    6.1045
M  STY  1   4 SUP
M  SLB  1   4   4
M  SAL   4  4  35  36  37  38
M  SBL   4  1  37
M  SMT   4 OAc
M  SBV   4 37   -8.2320    5.2968
M  END
>  <MOL_ID>
marinedrugs-11-02042-s003-mod

>  <DOI>
10.3390/md11062042

$$$$

File : marinedrugs-11-02042-s002.mol

 41 43  0  0  0  0  0  0  0  0999 V2000
    0.1984   -1.7845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5946   -1.5568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9714   -1.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -0.8349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3999    0.0135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8988    0.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1059    0.8972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6661    0.6053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1273   -0.0791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1339   -0.9041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8384    0.3391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5562   -0.0791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5562   -0.9041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8384   -1.3223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914   -2.6293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0248   -2.8312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4822   -2.1455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8384   -2.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4831   -3.0205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4373   -3.5456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1968    0.2270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4103    1.0239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1984   -0.9595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3408    0.7178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8796    1.4022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4671    2.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8796    2.8312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2921    3.5456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7046    2.8312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4671    3.5456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3298    1.9032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0999   -2.0613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4801   -1.6914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6833   -1.4779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4697   -0.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9112    0.2279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6256   -0.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1967    0.5456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9112    1.7831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9112    0.9581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6256    0.5456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  2 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
  1 15  1  0
 15 16  1  0
 16 17  1  0
 14 18  2  0
 15 19  1  6
  3 17  1  6
 16 20  2  0
  5 21  1  0
 21 22  2  0
  1 23  1  6
  9 24  1  1
  8 25  1  1
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 26 31  2  0
  2 32  1  1
 32 34  1  0
 33 34  2  0
 34 35  1  0
 21 36  1  0
 36 37  1  0
 11 38  1  6
 38 40  1  0
 39 40  2  0
 40 41  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  32  33  34  35
M  SBL   1  1  34
M  SMT   1 OAc
M  SBV   1 34   -8.4814    4.1262
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  36  37
M  SBL   2  1  38
M  SMT   2 OMe
M  SBV   2 38   -7.2617    4.6316
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  4  38  39  40  41
M  SBL   3  1  40
M  SMT   3 OAc
M  SBV   3 40   -8.3344    4.8371
M  END
>  <MOL_ID>
marinedrugs-11-02042-s002

>  <DOI>
10.3390/md11062042

$$$$

File : marinedrugs-11-02042-s002-mod.mol

 41 43  0  0  0  0  0  0  0  0999 V2000
   -0.0392    1.6323   -1.2766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3254    0.1595   -1.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4578    1.9298   -1.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8553    3.0142   -0.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7511    2.8632    0.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5091    1.6014    0.7719 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6191    0.3762    0.9299 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2630    0.7382    1.5202 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2739   -0.4212    1.4321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8034   -0.1569    0.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4326   -0.5682    2.7937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3723   -1.7692    2.8063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4202   -1.6803    1.7002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7424   -1.3531    0.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6280    2.0298   -2.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5468    2.4608   -3.4892 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6729    2.4040   -2.7838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9693   -2.0856   -0.6683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6097    3.1913   -2.4807 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4758    2.8099   -4.6439 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0239    4.0395    1.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3377    5.0376    1.2645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6133    2.4883   -0.2831 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0013   -1.7370    1.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4507    1.1128    2.9185 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0255    2.3320    3.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2995    2.8384    4.6777 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5127    4.1290    4.9151 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8682    1.7831    5.6981 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7957    3.1173    4.8338 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4230    3.0236    2.4984 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7901   -0.6560   -1.4260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1401   -0.8207   -3.4238 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7779   -1.1044   -2.6911 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9091   -1.9616   -3.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0329    4.0012    2.2566 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3104    5.2229    2.9906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1856    0.6409    3.0770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2966    0.0185    5.1945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5984    0.8195    4.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4382    2.0190    4.6980 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  2 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
  1 15  1  0
 15 16  1  0
 16 17  1  0
 14 18  2  0
 15 19  1  0
  3 17  1  0
 16 20  2  0
  5 21  1  0
 21 22  2  0
  1 23  1  0
  9 24  1  0
  8 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 26 31  2  0
  2 32  1  0
 32 34  1  0
 33 34  2  0
 34 35  1  0
 21 36  1  0
 36 37  1  0
 11 38  1  0
 38 40  1  0
 39 40  2  0
 40 41  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  32  33  34  35
M  SBL   1  1  34
M  SMT   1 OAc
M  SBV   1 34   -8.4814    4.1262
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  36  37
M  SBL   2  1  38
M  SMT   2 OMe
M  SBV   2 38   -7.2617    4.6316
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  4  38  39  40  41
M  SBL   3  1  40
M  SMT   3 OAc
M  SBV   3 40   -8.3344    4.8371
M  END
>  <MOL_ID>
marinedrugs-11-02042-s002-mod

>  <DOI>
10.3390/md11062042

$$$$

File : marinedrugs-11-01999-s004.mol

 25 26  0  0  0  0  0  0  0  0999 V2000
    0.9921    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8171    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2296    0.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5796    0.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5796   -0.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2454    0.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2454   -0.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9599    1.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8288   -1.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5432   -0.6791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6743    0.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3401   -0.8926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4712    1.1342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0546    0.5509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0546   -0.4801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4110    0.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5860    0.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5432    1.9166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4046    0.9207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0546    0.9207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2296   -0.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9291    0.2682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0333    1.4644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8288   -1.9166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1671   -1.2227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  1  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  9 10  2  0
  8 11  1  0
 10 12  1  0
 11 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  2  0
 14 16  1  0
 16 17  1  0
  8 18  1  1
  1 19  1  6
  3 20  2  0
  2 21  2  0
  3 23  1  0
  8 23  1  6
  9 24  1  0
  7 25  1  6
 11 22  1  1
M  END
>  <MOL_ID>
marinedrugs-11-01999-s004

>  <DOI>
10.3390/md11061999

$$$$

File : marinedrugs-11-01999-s004-mod.mol

 25 26  0  0  0  0  0  0  0  0999 V2000
    0.4271    1.2267   -0.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4294   -0.2790   -0.6305 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2563   -0.8084   -1.9938 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8370    1.7808   -0.6516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0163    1.4981    0.9836 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4763    0.9030   -1.7333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2226    2.9826    1.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6157    0.9705   -2.9807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0790    3.5938    0.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5950    4.5286   -0.6030 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1374    2.3599   -3.3744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4094    5.1382   -1.7253 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5495    2.2984   -4.7887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5553    3.3244   -5.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3437    4.1908   -2.8950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5651    4.3731   -3.9286 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2941    5.5997   -4.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6286    0.6030   -4.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3153    1.6540   -1.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1810   -1.9327   -2.1702 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5772   -1.1043    0.4108 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2485    3.2611   -3.3562 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6521   -0.0707   -3.0244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5047    3.1167    0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0339    3.6510    1.3265 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  1  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  9 10  2  0
  8 11  1  0
 10 12  1  0
 11 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  2  0
 14 16  1  0
 16 17  1  0
  8 18  1  0
  1 19  1  0
  3 20  2  0
  2 21  2  0
  3 23  1  0
  8 23  1  0
  9 24  1  0
  7 25  1  0
 11 22  1  0
M  END
>  <MOL_ID>
marinedrugs-11-01999-s004-mod

>  <DOI>
10.3390/md11061999

$$$$

File : marinedrugs-11-01999-s003.mol

 26 27  0  0  0  0  0  0  0  0999 V2000
    0.9921    0.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8171    0.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2296    0.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5796    0.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5796   -0.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2454    0.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2454   -0.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9599    1.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8288   -1.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5432   -0.7343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6743    0.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3401   -0.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4712    1.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0546    0.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0546   -0.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4110   -0.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5860   -0.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2454   -1.7302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0319    0.2334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5432    1.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4046    0.8655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0546    0.8655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2296   -0.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5021    0.2129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2413   -1.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0333    1.4091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  1  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  9 10  1  0
  8 11  1  0
 10 12  1  0
 11 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  2  0
 14 16  1  0
 16 17  1  0
  7 19  1  1
  8 20  1  1
  1 21  1  6
  3 22  2  0
  2 23  2  0
 11 24  2  0
  9 25  1  1
  3 26  1  0
  8 26  1  6
  9 18  1  6
M  END
>  <MOL_ID>
marinedrugs-11-01999-s003

>  <DOI>
10.3390/md11061999

$$$$

File : marinedrugs-11-01999-s003-mod.mol

 26 27  0  0  0  0  0  0  0  0999 V2000
   -0.4009    1.6440    0.7866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4491    0.1379    0.9574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2767   -0.6483   -0.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0484    2.1130    0.9144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1901    2.2518    1.9689 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7977    1.2501   -0.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2531    3.7694    1.7866 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8883    1.2053   -1.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6639    4.1732    1.3538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7203    5.6880    1.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1226    2.4690   -1.5632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0469    5.9905   -0.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8555    2.5916   -2.7030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0963    4.0705   -3.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9404    5.4677   -1.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2053    4.5937   -2.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6183    4.1123   -2.3424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9946    3.5119    0.1310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9319    4.4113    3.0222 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8611    1.1032   -2.5624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9130    1.9249   -0.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4900   -1.8446   -0.2993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6341   -0.4364    2.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2896    3.4049   -0.8186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6650    3.7700    2.4383 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1218    0.0020   -1.3754 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  1  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  9 10  1  0
  8 11  1  0
 10 12  1  0
 11 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  2  0
 14 16  1  0
 16 17  1  0
  7 19  1  0
  8 20  1  0
  1 21  1  0
  3 22  2  0
  2 23  2  0
 11 24  2  0
  9 25  1  0
  3 26  1  0
  8 26  1  0
  9 18  1  0
M  END
>  <MOL_ID>
marinedrugs-11-01999-s003-mod

>  <DOI>
10.3390/md11061999

$$$$

File : marinedrugs-11-01999-s002.mol

 27 28  0  0  0  0  0  0  0  0999 V2000
    0.9921    0.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8171    0.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2296    0.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8171    1.5144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5796    0.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5796   -0.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2454    0.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2454   -0.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9599    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8288   -1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5432   -0.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6743    0.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3401   -1.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4712    1.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0546    0.4301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0546   -0.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4110   -0.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5860   -0.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2454   -1.4540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0319    0.1678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5432    1.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5474    1.9269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4046    0.7999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0546    0.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2296   -0.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2618    0.0854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2413   -1.9269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  1  5  1  0
  1  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
 10 11  1  0
  9 12  1  0
 11 13  1  0
 12 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  2  0
 15 17  1  0
 17 18  1  0
  8 19  1  0
 10 19  1  0
  8 20  1  1
  9 21  1  1
  9 22  1  6
  1 23  1  6
  3 24  2  0
  2 25  2  0
 12 26  2  0
 10 27  1  1
M  END
>  <MOL_ID>
marinedrugs-11-01999-s002

>  <DOI>
10.3390/md11061999

$$$$

File : marinedrugs-11-01999-s002-mod.mol

 27 28  0  0  0  0  0  0  0  0999 V2000
    0.5739    1.2664    0.4968 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8802   -0.2090    0.4753 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7671   -0.9647   -0.7799 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5048   -0.3192   -1.9339 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8770    2.0558    0.6376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3426    1.5799    1.6810 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0143    1.2873   -0.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3028    0.4101    1.9065 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2121    1.2099    0.9102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1086   -0.4384    3.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0335   -0.0596    4.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0662    0.0071    1.8063 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5705   -1.3187    4.7927 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8316   -0.0639    3.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3137   -1.2369    3.9371 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9269   -1.6573    4.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9578   -0.8947    4.4989 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7881    0.3248    5.3677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1908    0.4841    3.0237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6588   -0.0902    1.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5010    1.0853    0.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2654    2.3944    1.7077 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0771    1.5479   -0.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9100   -2.1716   -0.7776 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2531   -0.8275    1.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3357   -0.8996    1.4860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.9318    3.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  1  5  1  0
  1  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
 10 11  1  0
  9 12  1  0
 11 13  1  0
 12 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  2  0
 15 17  1  0
 17 18  1  0
  8 19  1  0
 10 19  1  0
  8 20  1  0
  9 21  1  0
  9 22  1  0
  1 23  1  0
  3 24  2  0
  2 25  2  0
 12 26  2  0
 10 27  1  0
M  END
>  <MOL_ID>
marinedrugs-11-01999-s002-mod

>  <DOI>
10.3390/md11061999

$$$$

File : marinedrugs-11-01999-s001.mol

 28 29  0  0  0  0  0  0  0  0999 V2000
    0.9921    0.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8171    0.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2296    0.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8171    1.5144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5796    0.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5796   -0.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2454    0.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2454   -0.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9599    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8288   -1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5432   -0.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6743    0.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3401   -1.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4712    1.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0546    0.4301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0546   -0.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4110   -0.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5860   -0.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2454   -1.4540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0319    0.1678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5432    1.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0662    0.1679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5474    1.9269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4046    0.7999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2413   -1.9269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9599    0.3874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0546    0.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2296   -0.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  1  5  1  0
  1  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
 10 11  1  0
  9 12  1  0
 11 13  1  0
 12 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  2  0
 15 17  1  0
 17 18  1  0
  8 19  1  0
 10 19  1  0
  8 20  1  1
  9 21  1  1
 12 22  1  1
  9 23  1  6
  1 24  1  6
 10 25  1  6
 12 26  1  6
  3 27  2  0
  2 28  2  0
M  END
>  <MOL_ID>
marinedrugs-11-01999-s001

>  <DOI>
10.3390/md11061999

$$$$

File : marinedrugs-11-01999-s001-mod.mol

 28 29  0  0  0  0  0  0  0  0999 V2000
   -0.2686    1.3907   -0.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0963   -0.1055   -0.4469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7606   -0.9575   -1.4431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4401   -0.3971   -2.4635 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1062    2.0617   -0.5230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0448    1.8588    0.7325 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0693    1.2228   -1.3655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3259    0.6614    1.6422 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4234    1.1371   -0.6583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7740    0.7061    3.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3235   -0.6133    3.6986 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6505   -0.2925   -0.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0978   -0.4585    4.2435 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6383   -0.2767    1.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1700   -1.2575    2.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0689   -1.1496    3.3214 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1979   -0.5662    3.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5240    0.7968    3.5572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1641    0.8690    2.7807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3741   -0.3081    1.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5351    1.5204   -1.6372 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1824   -1.0860   -1.2258 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4377    2.0344    0.4537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8198    1.6611   -1.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0167    1.9466    3.4889 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7028   -0.7172    0.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6974   -2.1674   -1.3469 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6574   -0.6552    0.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  1  5  1  0
  1  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
 10 11  1  0
  9 12  1  0
 11 13  1  0
 12 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  2  0
 15 17  1  0
 17 18  1  0
  8 19  1  0
 10 19  1  0
  8 20  1  0
  9 21  1  0
 12 22  1  0
  9 23  1  0
  1 24  1  0
 10 25  1  0
 12 26  1  0
  3 27  2  0
  2 28  2  0
M  END
>  <MOL_ID>
marinedrugs-11-01999-s001-mod

>  <DOI>
10.3390/md11061999

$$$$

File : marinedrugs-11-01866-s001.mol

 57 63  0  0  0  0  0  0  0  0999 V2000
   -6.3418    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3418   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6273   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9129   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9129    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6273    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0563    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7707    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4852    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1996    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4852    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7707   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3541   -0.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1984   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4839    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4839    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1984    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9129    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1984   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7694   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0550    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3405   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6260    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1984    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7694   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6260    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0033   -0.3919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6260   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3405   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0550   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0550    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3405    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7694   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4839   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4839    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7694    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7694    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1984   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9129   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1984    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6273   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3418   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3418    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0563   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7707   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7707    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0563    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1984   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6273   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6273    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7707   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4852   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1996   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1996   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4852   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  8 12  1  1
  8 13  1  6
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18  5  1  0
  4 19  1  6
  5 14  1  6
 15 14  1  1
 15 20  1  0
 20 21  1  0
 21 22  2  0
 17 24  1  0
 20 25  1  1
 23 26  1  0
 26 27  1  0
 27 28  1  0
 23 29  1  1
 28 29  1  6
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 36 37  1  0
 37 38  1  0
 38 33  1  0
 33 34  1  1
 32 35  1  6
 36 35  1  1
 38 39  1  6
 36 40  1  0
 40 41  1  0
 42 37  2  0
 41 43  1  0
 43 44  1  0
 44 45  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 45  1  0
 40 50  1  6
 43 51  1  1
 45 52  1  6
 44 46  1  6
 53 54  1  0
 54 55  1  0
 56 57  1  0
 47 57  1  1
 47 53  1  6
 56 55  1  0
 23 22  1  6
  1  6  1  1
 28 34  1  1
M  END
>  <MOL_ID>
marinedrugs-11-01866-s001

>  <DOI>
10.3390/md11061866

$$$$

File : marinedrugs-11-01866-s001-mod.mol

 57 63  0  0  0  0  0  0  0  0999 V2000
   -0.4643    0.7371    1.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1672   -0.7493    1.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4220   -1.4405    1.8491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5798   -1.2122    0.8724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7846    0.2934    0.6799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5705    0.8767    0.1997 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7655    1.4223    0.4941 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5189    2.9299    0.4097 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7693    3.6171   -0.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9892    4.9053    0.2312 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5740    3.0084   -0.7402 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1723    3.4291    1.7031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6261    3.2055   -0.5670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1279    0.8865    1.9349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5426    2.2528    1.8130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8877    2.2853    1.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8176    1.4153   -0.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8843    0.5279   -0.3173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7732   -1.7928    1.4022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6968    2.8706    3.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3706    2.8361    3.9190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2526    2.1850    5.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9264    2.1505    5.7644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8706    1.5784   -1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1657    4.3207    3.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0868    2.6561    7.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3554    3.1478    7.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8138    3.6782    6.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0042    3.0650    5.1492 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2800    3.3080    5.9244 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7473    3.8934    4.5874 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5142    5.4066    4.5974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0321    5.6863    4.8646 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6543    5.0961    6.1095 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8860    5.9585    3.3333 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8111    7.3874    3.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4127    7.8103    3.6753 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8180    7.2040    4.9305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5801    7.4933    4.9922 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8259    7.9926    4.2513 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7821    9.5186    4.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7383    8.6731    2.9564 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7050   10.1268    5.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7580   11.6450    5.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2978   11.9739    3.6320 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6185   12.2135    6.0155 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7214   13.6370    5.9519 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2984   14.0465    4.5943 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4039   13.4945    3.4801 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1370    7.5306    3.9200 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1682    9.7983    6.6024 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6816   11.3449    3.4580 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6459   14.1325    7.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0323   13.7781    8.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6314   14.3910    8.5153 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7847   13.8826    7.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4263   14.2181    6.1136 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  8 12  1  0
  8 13  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18  5  1  0
  4 19  1  0
  5 14  1  0
 15 14  1  0
 15 20  1  0
 20 21  1  0
 21 22  2  0
 17 24  1  0
 20 25  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 23 29  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 36 37  1  0
 37 38  1  0
 38 33  1  0
 33 34  1  0
 32 35  1  0
 36 35  1  0
 38 39  1  0
 36 40  1  0
 40 41  1  0
 42 37  2  0
 41 43  1  0
 43 44  1  0
 44 45  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 45  1  0
 40 50  1  0
 43 51  1  0
 45 52  1  0
 44 46  1  0
 53 54  1  0
 54 55  1  0
 56 57  1  0
 47 57  1  0
 47 53  1  0
 56 55  1  0
 23 22  1  0
  1  6  1  0
 28 34  1  0
M  END
>  <MOL_ID>
marinedrugs-11-01866-s001-mod

>  <DOI>
10.3390/md11061866

$$$$

File : marinedrugs-11-01853-s010.mol

 30 33  0  0  0  0  0  0  0  0999 V2000
   -1.7109   -0.3852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7109   -1.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9965   -1.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2820   -1.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2820   -0.3852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9965    0.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4325   -1.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1469   -1.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1469   -0.3852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4325    0.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8614    0.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8614    0.8523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1469    1.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4325    0.8523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6460   -0.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1310    0.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6460    1.1072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0585    1.8217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8554    2.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8614    1.6773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1469    0.4398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4325   -0.7977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8614   -0.7977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2820   -2.0352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0744    0.2335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7889   -0.1790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4265   -1.6227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1409   -0.3852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1409   -1.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8554   -1.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 11 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
 17 18  1  1
 18 19  2  0
 12 20  1  1
  9 21  1  1
 10 22  1  6
 11 23  1  6
  4 24  1  6
  5 25  1  1
 25 26  1  0
  2 27  1  1
 27 29  1  0
 28 29  2  0
 29 30  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  25  26
M  SBL   1  1  28
M  SMT   1 OOH
M  SBV   1 28   -5.4251    5.7817
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  4  27  28  29  30
M  SBL   2  1  30
M  SMT   2 OAc
M  SBV   2 30   -6.4970    4.7504
M  END
>  <MOL_ID>
marinedrugs-11-01853-s010

>  <DOI>
10.3390/md11061853

$$$$

File : marinedrugs-11-01853-s010-mod.mol

 30 33  0  0  0  0  0  0  0  0999 V2000
    0.1013    2.0000   -0.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1253    0.4951   -0.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4305   -0.2351    0.9579 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9295    0.0443    1.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1577    1.5491    1.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6002    2.2799    0.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4872   -0.6887    2.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9863   -0.4085    2.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2109    1.0953    2.5907 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6570    1.8258    1.3576 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6948    1.4023    2.6657 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8302    2.9284    2.9181 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3972    3.6384    1.6505 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9059    3.3281    1.4383 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4381    0.8213    3.8733 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6791    1.7472    3.9958 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2917    3.0881    3.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4409    4.2247    4.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2435    5.2233    4.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9234    3.3432    4.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7012    1.4477    3.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1571    1.4440    0.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1868    1.1250    1.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4391   -0.3079    0.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4912    2.0116    2.4152 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5174    3.4709    2.5821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5480    0.2294   -0.3840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3579    0.4479   -2.5748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0679    0.2314   -1.6215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5374   -0.0364   -1.8218 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 11 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
 17 18  1  0
 18 19  2  0
 12 20  1  0
  9 21  1  0
 10 22  1  0
 11 23  1  0
  4 24  1  0
  5 25  1  0
 25 26  1  0
  2 27  1  0
 27 29  1  0
 28 29  2  0
 29 30  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  25  26
M  SBL   1  1  28
M  SMT   1 OOH
M  SBV   1 28   -5.4251    5.7817
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  4  27  28  29  30
M  SBL   2  1  30
M  SMT   2 OAc
M  SBV   2 30   -6.4970    4.7504
M  END
>  <MOL_ID>
marinedrugs-11-01853-s010-mod

>  <DOI>
10.3390/md11061853

$$$$

File : marinedrugs-11-01853-s009.mol

 32 35  0  0  0  0  0  0  0  0999 V2000
   -1.7109   -0.5915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7109   -1.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9965   -1.8290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2820   -1.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2820   -0.5915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9965   -0.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4325   -1.8290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1469   -1.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1469   -0.5915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4325   -0.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8614   -0.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8614    0.6460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1469    1.0585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4325    0.6460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6460   -0.4339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1310    0.2335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6460    0.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0585    1.6154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8554    1.8290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8614    1.4710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1469    0.2335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2820    0.2335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4325   -1.0040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8614   -1.0040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9979    0.2349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7123    1.4724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7123    0.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4268    0.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4265   -1.8290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1409   -0.5915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1409   -1.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8554   -1.8290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 11 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
 17 18  1  1
 18 19  2  0
 12 20  1  1
  9 21  1  1
  5 22  1  1
 10 23  1  6
 11 24  1  6
 22 25  1  0
 25 27  1  0
 26 27  2  0
 27 28  1  0
  2 29  1  1
 29 31  1  0
 30 31  2  0
 31 32  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  25  26  27  28
M  SBL   1  1  28
M  SMT   1 OAc
M  SBV   1 28   -6.5179    5.1230
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  4  29  30  31  32
M  SBL   2  1  32
M  SMT   2 OAc
M  SBV   2 32   -6.5176    4.7092
M  END
>  <MOL_ID>
marinedrugs-11-01853-s009

>  <DOI>
10.3390/md11061853

$$$$

File : marinedrugs-11-01853-s009-mod.mol

 32 35  0  0  0  0  0  0  0  0999 V2000
    0.0292    1.7248   -0.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0533    0.1991   -0.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5208   -0.4045    1.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9310    0.1282    1.3382 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1337    1.6129    1.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4948    2.1598   -0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8887   -0.7263    1.5497 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3198   -0.3184    1.7454 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3657    1.1078    2.3049 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5948    2.0244    1.3449 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8044    1.5908    2.3443 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7939    3.0204    2.9488 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1606    3.9351    1.9176 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6986    3.4907    1.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7303    0.8495    3.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8658    1.8789    3.5664 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2629    3.2750    3.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3852    4.1631    4.4827 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0382    5.2958    4.4012 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9644    3.0347    4.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9163    1.1378    3.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4174    2.2433    2.4712 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0283    1.9230    0.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2259    1.6061    1.3392 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9757    1.7151    3.7032 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5594    2.9824    4.8309 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4535    2.1699    4.8530 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9822    1.6671    6.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4404   -0.2042   -0.2849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7544   -1.9805   -1.4064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6764   -1.3424   -0.9562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0913   -1.8243   -1.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 11 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
 17 18  1  0
 18 19  2  0
 12 20  1  0
  9 21  1  0
  5 22  1  0
 10 23  1  0
 11 24  1  0
 22 25  1  0
 25 27  1  0
 26 27  2  0
 27 28  1  0
  2 29  1  0
 29 31  1  0
 30 31  2  0
 31 32  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  25  26  27  28
M  SBL   1  1  28
M  SMT   1 OAc
M  SBV   1 28   -6.5179    5.1230
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  4  29  30  31  32
M  SBL   2  1  32
M  SMT   2 OAc
M  SBV   2 32   -6.5176    4.7092
M  END
>  <MOL_ID>
marinedrugs-11-01853-s009-mod

>  <DOI>
10.3390/md11061853

$$$$

File : marinedrugs-11-01853-s008.mol

 30 33  0  0  0  0  0  0  0  0999 V2000
   -2.4253   -0.3852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4253   -1.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7108   -1.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9963   -1.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9963   -0.3852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7108    0.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2818   -1.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326   -1.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326   -0.3852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2818    0.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1471    0.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1471    0.8523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    1.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2818    0.8523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9317   -0.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4166    0.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9317    1.1072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3442    1.8217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1411    2.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1471    1.6773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    0.4398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9963    0.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1397   -1.6227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9963   -2.0352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2818   -0.7977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1471   -0.7977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7122    0.4412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4266    1.6787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4266    0.8537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1411    0.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 11 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
 17 18  1  1
 18 19  2  0
 12 20  1  1
  9 21  1  1
  5 22  1  1
  2 23  1  1
  4 24  1  6
 10 25  1  6
 11 26  1  6
 22 27  1  0
 27 29  1  0
 28 29  2  0
 29 30  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  27  28  29  30
M  SBL   1  1  30
M  SMT   1 OAc
M  SBV   1 30   -6.5929    3.1224
M  END
>  <MOL_ID>
marinedrugs-11-01853-s008

>  <DOI>
10.3390/md11061853

$$$$

File : marinedrugs-11-01853-s008-mod.mol

 30 33  0  0  0  0  0  0  0  0999 V2000
    0.1036    2.0065   -0.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1264    0.5024   -0.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4266   -0.2308    0.9540 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9262    0.0450    1.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1577    1.5491    1.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6030    2.2828    0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4810   -0.6909    2.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9807   -0.4143    2.4253 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2086    1.0887    2.5919 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6575    1.8222    1.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6931    1.3923    2.6687 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8318    2.9177    2.9233 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4017    3.6304    1.6562 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9098    3.3238    1.4422 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4340    0.8079    3.8763 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6770    1.7308    4.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2933    3.0735    3.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4443    4.2085    4.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2495    5.2055    4.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9250    3.3331    4.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6989    1.4412    3.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4441    2.0443    2.4984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5270    0.2443   -0.3872 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4357   -0.3072    0.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1576    1.4404    0.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1853    1.1150    1.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5293    3.4923    2.5653 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3877    3.4232    4.4562 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9487    4.0888    3.6182 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9963    5.5888    3.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 11 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
 17 18  1  0
 18 19  2  0
 12 20  1  0
  9 21  1  0
  5 22  1  0
  2 23  1  0
  4 24  1  0
 10 25  1  0
 11 26  1  0
 22 27  1  0
 27 29  1  0
 28 29  2  0
 29 30  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  27  28  29  30
M  SBL   1  1  30
M  SMT   1 OAc
M  SBV   1 30   -6.5929    3.1224
M  END
>  <MOL_ID>
marinedrugs-11-01853-s008-mod

>  <DOI>
10.3390/md11061853

$$$$

File : marinedrugs-11-01853-s007.mol

 26 26  0  0  0  0  0  0  0  0999 V2000
    3.3941    0.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3941   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1086   -1.0865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8231   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8231    0.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1086    0.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6795   -1.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9652   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2507   -1.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5361   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1784   -1.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8929   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6073   -1.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3218   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0362   -1.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7508   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1633   -1.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9652    0.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1086    1.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5374   -1.0865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8929    0.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5477   -0.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1085   -0.4670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8230    0.7705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8230   -0.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5374   -0.4670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  2  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
  8 18  1  0
  6 19  1  0
  4 20  2  0
 12 21  1  0
 16 22  1  0
 16 23  1  0
 23 25  1  0
 24 25  2  0
 25 26  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  23  24  25  26
M  SBL   1  1  23
M  SMT   1 OAc
M  SBV   1 23   -7.3251    6.8255
M  END
>  <MOL_ID>
marinedrugs-11-01853-s007

>  <DOI>
10.3390/md11061853

$$$$

File : marinedrugs-11-01853-s007-mod.mol

 26 26  0  0  0  0  0  0  0  0999 V2000
   -0.0187    1.5257    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9322   -0.4664    1.0261 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2118   -0.0514    0.8429 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4197    1.3361    0.3909 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3836    2.0681   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3997   -0.5377    0.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4044   -2.0621    0.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7707   -2.6062    0.5941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7363   -4.1358    0.5821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1026   -4.6799    1.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0682   -6.2095    0.9921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3921   -6.7536    1.5325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3121   -8.2779    1.6377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6360   -8.8220    2.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5560  -10.3463    2.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9185  -10.9007    2.7043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1281   -2.4493   -1.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6194    3.4812   -0.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1508   -0.7961    1.0445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8607   -6.7037   -0.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1651  -10.9314    0.9247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5581  -10.7115    3.2727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0058  -12.8374    2.8683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3635  -12.0222    3.4870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3440  -12.4770    4.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  2  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
  8 18  1  0
  6 19  1  0
  4 20  2  0
 12 21  1  0
 16 22  1  0
 16 23  1  0
 23 25  1  0
 24 25  2  0
 25 26  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  23  24  25  26
M  SBL   1  1  23
M  SMT   1 OAc
M  SBV   1 23   -7.3251    6.8255
M  END
>  <MOL_ID>
marinedrugs-11-01853-s007-mod

>  <DOI>
10.3390/md11061853

$$$$

File : marinedrugs-11-01853-s006.mol

 41 45  0  0  0  0  0  0  0  0999 V2000
   -1.1278    0.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1278   -0.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4133   -0.8214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3011   -0.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3011    0.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4133    0.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0156   -0.8214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7301   -0.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7301    0.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0156    0.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4446    0.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4446    1.6536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7301    2.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0156    1.6536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2292    0.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7141    1.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2292    1.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3011    1.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0156    0.0036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4446    0.0036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7301    1.2411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4446    2.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4427    2.7054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2396    2.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3011   -1.2339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8423   -0.8214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4133    1.6536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4251   -1.3795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8376   -2.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0444   -1.8672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2463   -2.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8337   -1.3795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6270   -1.6061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2579   -2.6641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8376   -2.9190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2220   -1.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8845    1.8245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8106   -2.6566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5251   -1.4191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5251   -2.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2396   -2.6566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 11 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
  5 18  1  1
 10 19  1  6
 11 20  1  6
  9 21  1  1
 12 22  1  1
 17 23  1  1
 23 24  2  0
  4 25  1  6
  2 26  1  1
 18 27  1  0
 28 29  1  0
 32 33  1  0
 33 28  1  0
 26 32  1  0
 32 31  1  1
 31 30  1  1
 29 30  1  1
 30 34  1  0
 29 35  1  0
 28 36  1  0
 18 37  2  0
 31 38  1  0
 38 40  1  0
 39 40  2  0
 40 41  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  38  39  40  41
M  SBL   1  1  42
M  SMT   1 OAc
M  SBV   1 42   -8.0502    5.9550
M  END
>  <MOL_ID>
marinedrugs-11-01853-s006

>  <DOI>
10.3390/md11061853

$$$$

File : marinedrugs-11-01853-s006-mod.mol

 41 45  0  0  0  0  0  0  0  0999 V2000
   -0.0187    1.5258    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7416   -0.5101    1.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1769    0.0191    1.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1577    1.5491    1.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4165    2.0555   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9185   -0.4897    2.4684 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3539    0.0404    2.4580 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3317    1.5694    2.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5935    2.0752    1.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7447    2.1185    2.4124 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6360    3.6638    2.5191 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0184    4.1656    1.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5907    3.5985    1.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6428    1.7877    3.6093 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7155    2.9098    3.5594 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0707    4.0972    2.8018 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4548    2.0369    2.4794 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0991    1.6933    0.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2224    1.8337    1.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8221    1.9216    3.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7402    4.0390    3.7013 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0824    5.3341    3.6628 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6890    6.4173    3.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6864   -0.3329    0.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3385   -0.4988    0.0117 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4261    1.7623    2.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5445    0.4860   -3.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9536   -0.1106   -3.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8945   -1.4867   -2.5567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2788   -1.3370   -1.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8958   -0.6930   -1.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0185    0.5690   -1.9488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2154   -2.0194   -2.4414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4594   -0.2484   -4.5564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6410   -0.4072   -4.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0419    2.7347    3.2711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1498   -2.6454   -0.5457 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3965   -1.6852    1.4293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2268   -2.6984    0.7933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1018   -4.0217    1.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 11 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
  5 18  1  0
 10 19  1  0
 11 20  1  0
  9 21  1  0
 12 22  1  0
 17 23  1  0
 23 24  2  0
  4 25  1  0
  2 26  1  0
 18 27  1  0
 28 29  1  0
 32 33  1  0
 33 28  1  0
 26 32  1  0
 32 31  1  0
 31 30  1  0
 29 30  1  0
 30 34  1  0
 29 35  1  0
 28 36  1  0
 18 37  2  0
 31 38  1  0
 38 40  1  0
 39 40  2  0
 40 41  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  38  39  40  41
M  SBL   1  1  42
M  SMT   1 OAc
M  SBV   1 42   -8.0502    5.9550
M  END
>  <MOL_ID>
marinedrugs-11-01853-s006-mod

>  <DOI>
10.3390/md11061853

$$$$

File : marinedrugs-11-01853-s005.mol

 43 47  0  0  0  0  0  0  0  0999 V2000
   -1.1366    0.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1366   -0.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4221   -0.8214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2923   -0.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2923    0.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4221    0.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0068   -0.8214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7213   -0.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7213    0.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0068    0.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4358    0.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4358    1.6536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7213    2.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0068    1.6536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2204    0.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7053    1.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2204    1.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2923    1.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0068    0.0036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4358    0.0036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7213    1.2411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4358    2.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4339    2.7054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2308    2.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2923   -1.2339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8511   -0.8214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4339   -1.3795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8464   -2.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0532   -1.8672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2551   -2.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8425   -1.3795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6358   -1.6061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2667   -2.6641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8464   -2.9190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2308   -1.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2554   -2.5065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9699   -1.2690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9699   -2.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6843   -2.5065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4235    1.2411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098    2.0833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098    1.5218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3960    1.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 11 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
  5 18  1  1
 10 19  1  6
 11 20  1  6
  9 21  1  1
 12 22  1  1
 17 23  1  1
 23 24  2  0
  4 25  1  6
  2 26  1  1
 27 28  1  0
 31 32  1  0
 32 27  1  0
 26 31  1  0
 31 30  1  1
 30 29  1  1
 28 29  1  1
 29 33  1  0
 28 34  1  0
 27 35  1  0
 30 36  1  0
 36 38  1  0
 37 38  2  0
 38 39  1  0
 40 42  1  0
 41 42  2  0
 42 43  1  0
 18 40  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  36  37  38  39
M  SBL   1  1  40
M  SMT   1 OAc
M  SBV   1 40   -7.4950    6.1051
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  4  40  41  42  43
M  SBL   2  1  47
M  SMT   2 OAc
M  SBV   2 47   -8.2105    6.5176
M  END
>  <MOL_ID>
marinedrugs-11-01853-s005

>  <DOI>
10.3390/md11061853

$$$$

File : marinedrugs-11-01853-s005-mod.mol

 43 47  0  0  0  0  0  0  0  0999 V2000
    0.1036    2.0065   -0.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1264    0.5024   -0.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4266   -0.2308    0.9540 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9262    0.0450    1.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1577    1.5491    1.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6030    2.2828    0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4810   -0.6909    2.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9807   -0.4143    2.4253 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2086    1.0887    2.5919 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6575    1.8222    1.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6931    1.3923    2.6687 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8318    2.9177    2.9233 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4017    3.6304    1.6562 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9098    3.3238    1.4422 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4340    0.8079    3.8763 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6770    1.7308    4.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2933    3.0735    3.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4441    2.0443    2.4984 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1576    1.4404    0.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1853    1.1150    1.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6989    1.4412    3.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9250    3.3331    4.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4443    4.2085    4.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2495    5.2055    4.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4357   -0.3072    0.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5270    0.2443   -0.3872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3095    1.7092   -3.6226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7970    1.3595   -3.7162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0139   -0.0608   -3.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4866   -0.1431   -1.7492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0111    0.2647   -1.7316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8761    1.5828   -2.2668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4092   -0.3688   -3.2001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2191    1.4290   -5.0797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5043    0.7548   -4.5067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2484    0.7552   -0.9001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8744   -0.6100    0.7968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3795    0.4095    0.3902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1567    1.2929    1.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5293    3.4923    2.5653 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3877    3.4232    4.4562 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9487    4.0888    3.6182 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9963    5.5888    3.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 11 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
  5 18  1  0
 10 19  1  0
 11 20  1  0
  9 21  1  0
 12 22  1  0
 17 23  1  0
 23 24  2  0
  4 25  1  0
  2 26  1  0
 27 28  1  0
 31 32  1  0
 32 27  1  0
 26 31  1  0
 31 30  1  0
 30 29  1  0
 28 29  1  0
 29 33  1  0
 28 34  1  0
 27 35  1  0
 30 36  1  0
 36 38  1  0
 37 38  2  0
 38 39  1  0
 40 42  1  0
 41 42  2  0
 42 43  1  0
 18 40  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  36  37  38  39
M  SBL   1  1  40
M  SMT   1 OAc
M  SBV   1 40   -7.4950    6.1051
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  4  40  41  42  43
M  SBL   2  1  47
M  SMT   2 OAc
M  SBV   2 47   -8.2105    6.5176
M  END
>  <MOL_ID>
marinedrugs-11-01853-s005-mod

>  <DOI>
10.3390/md11061853

$$$$

File : marinedrugs-11-01853-s004.mol

 30 33  0  0  0  0  0  0  0  0999 V2000
   -1.6115   -0.4264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6115   -1.2514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8970   -1.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1825   -1.2514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1825   -0.4264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8970   -0.0139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5320   -1.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2464   -1.2514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2464   -0.4264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5320   -0.0139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9609   -0.0139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9609    0.8111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2464    1.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5320    0.8111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7455   -0.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2304    0.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7455    1.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1825    0.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5320   -0.8389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9609   -0.8389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2464    0.3986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9609    1.6361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9590    1.8629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7559    2.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8970    0.8111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1825   -2.0764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3270   -1.6639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0415   -0.4264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0415   -1.2514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7559   -1.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 11 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
  5 18  1  1
 10 19  1  6
 11 20  1  6
  9 21  1  1
 12 22  1  1
 17 23  1  1
 23 24  2  0
  6 25  1  1
  4 26  1  6
  2 27  1  1
 27 29  1  0
 28 29  2  0
 29 30  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  27  28  29  30
M  SBL   1  1  30
M  SMT   1 OAc
M  SBV   1 30   -6.2119    6.3179
M  END
>  <MOL_ID>
marinedrugs-11-01853-s004

>  <DOI>
10.3390/md11061853

$$$$

File : marinedrugs-11-01853-s004-mod.mol

 30 33  0  0  0  0  0  0  0  0999 V2000
   -0.0187    1.5258    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7416   -0.5101    1.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1769    0.0191    1.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1577    1.5491    1.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4165    2.0555   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9185   -0.4897    2.4684 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3539    0.0404    2.4580 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3317    1.5694    2.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5935    2.0752    1.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7447    2.1185    2.4124 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6360    3.6638    2.5191 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0184    4.1656    1.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5907    3.5985    1.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6428    1.7877    3.6093 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7155    2.9098    3.5594 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0707    4.0972    2.8018 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4441    2.0443    2.4984 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0991    1.6933    0.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2224    1.8337    1.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8221    1.9216    3.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7402    4.0390    3.7013 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0824    5.3341    3.6628 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6890    6.4173    3.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3968    3.4844    0.0073 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6864   -0.3329    0.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3601   -0.5068    0.0118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3347   -0.4781   -2.1977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9428   -0.7113   -1.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3553   -1.2320   -1.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 11 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
  5 18  1  0
 10 19  1  0
 11 20  1  0
  9 21  1  0
 12 22  1  0
 17 23  1  0
 23 24  2  0
  6 25  1  0
  4 26  1  0
  2 27  1  0
 27 29  1  0
 28 29  2  0
 29 30  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  27  28  29  30
M  SBL   1  1  30
M  SMT   1 OAc
M  SBV   1 30   -6.2119    6.3179
M  END
>  <MOL_ID>
marinedrugs-11-01853-s004-mod

>  <DOI>
10.3390/md11061853

$$$$

File : marinedrugs-11-01853-s003.mol

 29 32  0  0  0  0  0  0  0  0999 V2000
   -2.3258   -0.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3258   -1.4577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6113   -1.8702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8968   -1.4577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8968   -0.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6113   -0.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1824   -1.8702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5321   -1.4577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5321   -0.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1824   -0.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2466   -0.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2466    0.6048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5321    1.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1824    0.6048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0312   -0.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5161    0.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0312    0.8598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8968    0.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1824   -1.0452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2466   -1.0452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5321    0.1923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2466    1.4298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2447    1.6567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0416    1.8702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0402   -1.8702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6127    0.1923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3271    1.4298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3271    0.6048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0416    0.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 11 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
  5 18  1  1
 10 19  1  6
 11 20  1  6
  9 21  1  1
 12 22  1  1
 17 23  1  1
 23 24  2  0
  2 25  2  0
 18 26  1  0
 26 28  1  0
 27 28  2  0
 28 29  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  26  27  28  29
M  SBL   1  1  29
M  SMT   1 OAc
M  SBV   1 29   -7.1946    5.8023
M  END
>  <MOL_ID>
marinedrugs-11-01853-s003

>  <DOI>
10.3390/md11061853

$$$$

File : marinedrugs-11-01853-s003-mod.mol

 29 32  0  0  0  0  0  0  0  0999 V2000
   -0.0133    1.6003    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0149    0.0848    0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7805   -0.6065   -0.9508 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7970    0.0342   -1.5223 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2163    1.4240   -1.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4441    2.0592   -0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5611   -0.6566   -2.6391 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5554    0.2763   -3.8555 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1216    1.6424   -3.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2182    2.3005   -2.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1469    2.5576   -4.6772 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8183    3.8851   -4.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8510    4.5871   -3.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7010    3.7024   -2.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0600    2.1174   -5.8270 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3333    3.4466   -6.5825 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1183    4.5855   -5.5547 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6743    1.3374   -0.7013 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2028    2.3720   -2.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1334    2.7436   -5.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1276    1.5214   -3.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1242    3.5840   -3.4954 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3670    5.4202   -5.4315 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3238    6.7047   -5.6849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6367   -0.5216    0.9205 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7642    0.4914    0.4753 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9458    0.8423    0.5009 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9845    0.3110    1.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1557   -0.5543    2.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 11 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
  5 18  1  0
 10 19  1  0
 11 20  1  0
  9 21  1  0
 12 22  1  0
 17 23  1  0
 23 24  2  0
  2 25  2  0
 18 26  1  0
 26 28  1  0
 27 28  2  0
 28 29  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  26  27  28  29
M  SBL   1  1  29
M  SMT   1 OAc
M  SBV   1 29   -7.1946    5.8023
M  END
>  <MOL_ID>
marinedrugs-11-01853-s003-mod

>  <DOI>
10.3390/md11061853

$$$$

File : marinedrugs-11-01853-s002.mol

 33 36  0  0  0  0  0  0  0  0999 V2000
   -2.3258   -0.4264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3258   -1.2514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6113   -1.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8968   -1.2514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8968   -0.4264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6113   -0.0139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1824   -1.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5321   -1.2514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5321   -0.4264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1824   -0.0139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2466   -0.0139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2466    0.8111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5321    1.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1824    0.8111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0312   -0.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5161    0.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0312    1.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8968    0.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8968   -2.0764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1824   -0.8389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2466   -0.8389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5321    0.3986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2466    1.6361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2447    1.8629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0416    2.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0413   -1.2514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3268   -1.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6127    0.3986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3271    1.6361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3271    0.8111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0416    0.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6841   -0.6327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9696   -1.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 11 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
  5 18  1  1
  4 19  1  6
 10 20  1  6
 11 21  1  6
  9 22  1  1
 12 23  1  1
 17 24  1  1
 24 25  2  0
  2 26  1  0
 26 27  1  0
 18 28  1  0
 28 30  1  0
 29 30  2  0
 30 31  1  0
  2 32  1  0
 32 33  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  26  27
M  SBL   1  1  29
M  SMT   1 OCH3
M  SBV   1 29   -7.3800    6.4623
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  4  28  29  30  31
M  SBL   2  1  31
M  SMT   2 OAc
M  SBV   2 31   -7.3803    6.4623
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  2  32  33
M  SBL   3  1  35
M  SMT   3 OCH3
M  SBV   3 35   -7.0227    7.0811
M  END
>  <MOL_ID>
marinedrugs-11-01853-s002

>  <DOI>
10.3390/md11061853

$$$$

File : marinedrugs-11-01853-s002-mod.mol

 33 36  0  0  0  0  0  0  0  0999 V2000
    0.2354    1.6647    0.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1575    0.1529   -0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7889   -0.5704    1.1769 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2536   -0.1497    1.3105 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3330    1.3622    1.5326 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7000    2.0858    0.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8871   -0.8755    2.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3519   -0.4541    2.6334 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4279    1.0562    2.8620 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7983    1.7803    1.6619 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8746    1.5048    2.9489 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8600    3.0247    3.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3527    3.7418    2.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8982    3.2950    1.8068 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6777    0.9491    4.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8219    1.9870    4.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3007    3.3105    3.6773 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5805    1.7303    2.8129 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7909   -0.4113    0.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3292    1.4880    0.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3868    1.3174    2.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8905    1.3180    3.7734 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9227    3.2980    4.4444 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3421    4.4136    4.7033 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0409    5.4972    4.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2105   -0.2404   -0.1402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3912   -1.6206   -0.4630 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5285    3.1753    2.9452 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4056    2.9133    4.8304 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8979    3.6662    4.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8038    5.1563    4.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8636   -0.1898   -1.2086 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3540    0.4394   -2.3861 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 11 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
  5 18  1  0
  4 19  1  0
 10 20  1  0
 11 21  1  0
  9 22  1  0
 12 23  1  0
 17 24  1  0
 24 25  2  0
  2 26  1  0
 26 27  1  0
 18 28  1  0
 28 30  1  0
 29 30  2  0
 30 31  1  0
  2 32  1  0
 32 33  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  26  27
M  SBL   1  1  29
M  SMT   1 OCH3
M  SBV   1 29   -7.3800    6.4623
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  4  28  29  30  31
M  SBL   2  1  31
M  SMT   2 OAc
M  SBV   2 31   -7.3803    6.4623
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  2  32  33
M  SBL   3  1  35
M  SMT   3 OCH3
M  SBV   3 35   -7.0227    7.0811
M  END
>  <MOL_ID>
marinedrugs-11-01853-s002-mod

>  <DOI>
10.3390/md11061853

$$$$

File : marinedrugs-11-01718-s012.mol

 14 15  0  0  0  0  0  0  0  0999 V2000
   -1.7206    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7206   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0062   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2917   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2917    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0062    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4228   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1373   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1373    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4228    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4228    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0062    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4228   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7206    0.9959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  6 12  1  0
 10 11  1  1
  7 13  2  0
  9 14  1  1
M  END
>  <MOL_ID>
marinedrugs-11-01718-s012

>  <DOI>
10.3390/md11051718

$$$$

File : marinedrugs-11-01718-s012-mod.mol

 14 15  0  0  0  0  0  0  0  0999 V2000
   -0.0500    1.7676   -0.5540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1707    0.3907   -0.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9470   -0.4053   -0.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2007    0.1824   -0.2648 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3255    1.5716   -0.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1915    2.3585   -0.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3926   -0.6730   -0.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7507   -0.0051   -0.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6567    1.2985    0.6417 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6603    2.2381   -0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4907    3.4012    0.7807 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2973    3.7128   -0.3244 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2881   -1.8681    0.0745 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2159    1.0088    1.9698 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  6 12  1  0
 10 11  1  0
  7 13  2  0
  9 14  1  0
M  END
>  <MOL_ID>
marinedrugs-11-01718-s012-mod

>  <DOI>
10.3390/md11051718

$$$$

File : marinedrugs-11-01718-s011.mol

 14 15  0  0  0  0  0  0  0  0999 V2000
   -1.7862    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
 10 11  2  0
  7 12  1  1
  6 13  1  0
  8 14  1  1
M  END
>  <MOL_ID>
marinedrugs-11-01718-s011

>  <DOI>
10.3390/md11051718

$$$$

File : marinedrugs-11-01718-s011-mod.mol

 14 15  0  0  0  0  0  0  0  0999 V2000
   -0.0166    1.3763    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2035   -0.6929   -0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4036   -0.0098   -0.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3951    1.3877   -0.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1766    2.0839    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6900   -0.7895   -0.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8420    0.0461   -0.5696 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9402    1.3600    0.2164 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6631    2.1348   -0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6846    3.3291   -0.2450 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9984   -1.1871    1.3195 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1657    3.4398    0.0102 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0648   -0.6814   -0.4367 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
 10 11  2  0
  7 12  1  0
  6 13  1  0
  8 14  1  0
M  END
>  <MOL_ID>
marinedrugs-11-01718-s011-mod

>  <DOI>
10.3390/md11051718

$$$$

File : marinedrugs-11-01718-s010.mol

 15 16  0  0  0  0  0  0  0  0999 V2000
   -1.4289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
 10 11  2  0
  7 12  1  1
  6 13  1  0
  3 14  1  0
 14 15  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  14  15
M  SBL   1  1  15
M  SMT   1 OMe
M  SBV   1 15   -7.3285    5.8163
M  END
>  <MOL_ID>
marinedrugs-11-01718-s010

>  <DOI>
10.3390/md11051718

$$$$

File : marinedrugs-11-01718-s010-mod.mol

 15 16  0  0  0  0  0  0  0  0999 V2000
   -0.0167    1.3787    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -0.6905   -0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4083    0.0058   -0.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3869    1.4010   -0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1683    2.0852    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7008   -0.7629   -0.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8567    0.0759    0.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9305    1.3981   -0.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6526    2.1606   -0.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6687    3.3528    0.2091 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5648   -1.9399    0.7417 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1543    3.1651    0.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2134   -2.0496   -0.0224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0572   -2.7035   -0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
 10 11  2  0
  7 12  1  0
  6 13  1  0
  3 14  1  0
 14 15  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  14  15
M  SBL   1  1  15
M  SMT   1 OMe
M  SBV   1 15   -7.3285    5.8163
M  END
>  <MOL_ID>
marinedrugs-11-01718-s010-mod

>  <DOI>
10.3390/md11051718

$$$$

File : marinedrugs-11-01718-s009.mol

 14 15  0  0  0  0  0  0  0  0999 V2000
   -1.4945    0.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4945   -0.7396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7800   -1.1521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0656   -0.7396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0656    0.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7800    0.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6489   -1.1521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3634   -0.7396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3634    0.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6489    0.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6489    1.3229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7800    1.3229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0779   -1.3229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0779   -1.1521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
 10 11  2  0
  6 12  1  0
  2 13  1  0
  8 14  1  4
M  END
>  <MOL_ID>
marinedrugs-11-01718-s009

>  <DOI>
10.3390/md11051718

$$$$

File : marinedrugs-11-01718-s009-mod.mol

 14 15  0  0  0  0  0  0  0  0999 V2000
   -0.0167    1.3832    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2106   -0.6933   -0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3998   -0.0158   -0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3943    1.3836   -0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1764    2.0854    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6854   -0.7976   -0.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8386    0.0366   -0.5679 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9372    1.3507    0.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6613    2.1267   -0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6849    3.3211   -0.2465 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1703    3.4414    0.0105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1664   -0.6935    0.0071 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0606   -0.6919   -0.4335 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
 10 11  2  0
  6 12  1  0
  2 13  1  0
  8 14  1  4
M  END
>  <MOL_ID>
marinedrugs-11-01718-s009-mod

>  <DOI>
10.3390/md11051718

$$$$

File : marinedrugs-11-01718-s008.mol

 27 29  0  0  0  0  0  0  0  0999 V2000
    0.2463    1.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2463    0.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9608   -0.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6752    0.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6752    1.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9608    1.6437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3897   -0.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1042    0.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1042    1.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3897    1.6437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3897   -0.8313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9608   -0.8313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9026   -1.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3153   -1.6437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6013   -1.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2189   -1.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3683   -0.6419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0824   -1.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1131   -1.6428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9055   -0.2974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6171   -1.4768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1403   -1.6437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1042   -1.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6753   -0.5036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3897    0.7339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3897   -0.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1042   -0.5036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  7 11  1  0
  3 12  1  0
 16 17  1  0
 17 18  1  0
 18 13  1  0
 12 16  1  0
 15 19  1  0
 18 20  1  0
 13 21  1  0
 14 22  1  0
 16 15  1  1
 15 14  1  1
 14 13  1  1
 11 23  1  0
 20 24  1  0
 24 26  1  0
 25 26  2  0
 26 27  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  24  25  26  27
M  SBL   1  1  26
M  SMT   1 OAc
M  SBV   1 26   -8.1928    6.0139
M  END
>  <MOL_ID>
marinedrugs-11-01718-s008

>  <DOI>
10.3390/md11051718

$$$$

File : marinedrugs-11-01718-s008-mod.mol

 27 29  0  0  0  0  0  0  0  0999 V2000
   -0.0168    1.3876    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1951   -0.6920   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4075    0.0246   -0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3779    1.4407   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1400    2.1056    0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6493   -0.6406   -0.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8121    0.0965   -0.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7728    1.4882   -0.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5874    2.1571   -0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6989   -1.9976   -0.0429 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2024   -2.0499   -0.0200 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1845   -4.3516    2.3456 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9319   -4.7255    1.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1375   -4.2167   -0.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0673   -2.7055   -0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7400   -2.4244    1.2181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0221   -2.8352    2.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8610   -4.4960   -1.3451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8207   -2.4600    3.6334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0851   -5.0072    2.3672 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0646   -6.1461    0.9824 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9950   -2.5994   -0.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9162   -1.0145    3.7309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0847   -1.2660    5.5896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5906   -0.5177    4.7798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7315    0.9733    4.9473 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  7 11  1  0
  3 12  1  0
 16 17  1  0
 17 18  1  0
 18 13  1  0
 12 16  1  0
 15 19  1  0
 18 20  1  0
 13 21  1  0
 14 22  1  0
 16 15  1  0
 15 14  1  0
 14 13  1  0
 11 23  1  0
 20 24  1  0
 24 26  1  0
 25 26  2  0
 26 27  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  24  25  26  27
M  SBL   1  1  26
M  SMT   1 OAc
M  SBV   1 26   -8.1928    6.0139
M  END
>  <MOL_ID>
marinedrugs-11-01718-s008-mod

>  <DOI>
10.3390/md11051718

$$$$

File : marinedrugs-11-01718-s007.mol

 11 11  0  0  0  0  0  0  0  0999 V2000
   -0.8948    0.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8085   -0.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0016   -0.3066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4109    0.4079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1411    1.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6484    1.0210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4109   -1.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2359   -1.0210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6484   -0.3066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2359    0.4079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3919   -0.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  1  6  2  0
  7  8  1  0
  9 10  1  0
 10  4  1  0
  3  7  1  1
  2 11  1  6
M  END
>  <MOL_ID>
marinedrugs-11-01718-s007

>  <DOI>
10.3390/md11051718

$$$$

File : marinedrugs-11-01718-s007-mod.mol

 11 11  0  0  0  0  0  0  0  0999 V2000
   -0.0184    1.5087    0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5012   -0.3569   -0.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2074    0.9784   -0.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3033    1.9693    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0134    2.2056    0.0191 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8742   -1.1580    1.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2384   -1.5740    1.1441 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0336    2.5152   -0.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5431    1.1485   -0.0249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6893   -0.5429   -1.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  1  6  2  0
  7  8  1  0
  9 10  1  0
 10  4  1  0
  3  7  1  0
  2 11  1  0
M  END
>  <MOL_ID>
marinedrugs-11-01718-s007-mod

>  <DOI>
10.3390/md11051718

$$$$

File : marinedrugs-11-01718-s006.mol

 18 18  0  0  0  0  0  0  0  0999 V2000
   -0.3571    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7863   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0715    0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0715   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0715   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  4  8  1  0
  3  9  1  0
  1 10  1  0
  2 11  1  0
 11 12  1  0
 11 13  1  6
 12 14  1  1
 12 15  1  0
  5 16  1  0
 16 17  2  0
 16 18  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  16  17  18
M  SBL   1  1  16
M  SMT   1 COOH
M  SBV   1 16   -6.6422    4.5581
M  END
>  <MOL_ID>
marinedrugs-11-01718-s006

>  <DOI>
10.3390/md11051718

$$$$

File : marinedrugs-11-01718-s006-mod.mol

 18 18  0  0  0  0  0  0  0  0999 V2000
   -0.0689    1.2228   -0.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1241   -0.1459   -0.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3786   -0.6779   -0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4571    0.1576    0.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2729    1.5488    0.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9956    2.0775   -0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8036    3.4203   -0.0059 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6866   -0.3669    0.4608 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5732   -2.1723   -0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0522    1.6277   -0.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0415   -1.0652   -0.5034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0472   -0.9492    0.6438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7193   -0.6718   -1.8175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3695   -1.3427    1.9579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5141    0.3984    0.7335 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4105    2.4461    0.4871 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0870    2.8467   -0.4398 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7027    2.8240    1.7474 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  4  8  1  0
  3  9  1  0
  1 10  1  0
  2 11  1  0
 11 12  1  0
 11 13  1  0
 12 14  1  0
 12 15  1  0
  5 16  1  0
 16 17  2  0
 16 18  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  16  17  18
M  SBL   1  1  16
M  SMT   1 COOH
M  SBV   1 16   -6.6422    4.5581
M  END
>  <MOL_ID>
marinedrugs-11-01718-s006-mod

>  <DOI>
10.3390/md11051718

$$$$

File : marinedrugs-11-01718-s005.mol

 28 32  0  0  0  0  0  0  0  0999 V2000
   -0.0412    1.3242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0412    0.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6733    0.0867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3877    0.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3877    1.3242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6733    1.7367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7557    0.0867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7557   -0.7383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0412   -1.1508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6733   -0.7383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4702   -1.1508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4702   -1.9758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7557   -2.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0412   -1.9758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6733   -2.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3877   -1.9758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3877   -1.1508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5017    2.5437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3187    2.6299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6543    1.8762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9021    3.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0851    3.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1022    1.7367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1846    0.2857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6733   -3.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7557   -3.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1846   -2.3883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1022   -2.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  2  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10  3  1  0
  8 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 10  1  0
  6 18  1  0
 18 19  1  0
 19 20  1  0
 20  1  1  0
 19 21  1  6
 18 22  1  1
  5 23  1  0
  4 24  1  0
 15 25  1  1
 13 26  1  0
 12 27  2  0
 16 28  1  6
M  END
>  <MOL_ID>
marinedrugs-11-01718-s005

>  <DOI>
10.3390/md11051718

$$$$

File : marinedrugs-11-01718-s005-mod.mol

 28 32  0  0  0  0  0  0  0  0999 V2000
    0.4507    1.2822   -0.5210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7761   -0.0774   -0.5449 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1248   -0.4695   -0.6229 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1388    0.5047   -0.6793 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7952    1.8433   -0.6507 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4675    2.2222   -0.5689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2093   -1.0007   -0.4933 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0564   -2.3236   -0.5256 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3920   -2.7822   -0.5946 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4450   -1.8482   -0.6448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9716   -3.2446   -0.4943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6813   -4.6134   -0.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6547   -5.0593   -0.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6705   -4.1631   -0.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1049   -4.6274   -0.6690 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9482   -3.5524   -1.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7198   -2.2713   -0.7132 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8117    3.5895   -0.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6156    3.2382   -0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7739    1.8798   -0.4644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6510    4.1492   -0.6844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5239    4.4894    0.5084 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8727    2.8952   -0.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4416    0.1335   -0.7603 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6255   -4.8471    0.7528 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9537   -6.5361   -0.6130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5951   -5.4301   -0.5002 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5424   -3.4572   -2.8365 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  2  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10  3  1  0
  8 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 10  1  0
  6 18  1  0
 18 19  1  0
 19 20  1  0
 20  1  1  0
 19 21  1  0
 18 22  1  0
  5 23  1  0
  4 24  1  0
 15 25  1  0
 13 26  1  0
 12 27  2  0
 16 28  1  0
M  END
>  <MOL_ID>
marinedrugs-11-01718-s005-mod

>  <DOI>
10.3390/md11051718

$$$$

File : marinedrugs-11-01718-s004.mol

 19 20  0  0  0  0  0  0  0  0999 V2000
   -0.7139    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7139   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0005   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0005    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0005   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150   -1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4295   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4295   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4284   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4295    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0005    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1439   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1439   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7139   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4295    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4295    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1439    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  3  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  4  1  0
 11  2  1  0
  5 12  1  0
  6 13  1  0
 10 14  1  6
  9 15  1  1
  7 16  2  0
  1 17  1  0
 17 18  2  0
 17 19  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  17  18  19
M  SBL   1  1  18
M  SMT   1 COOH
M  SBV   1 18   -8.5525    6.0431
M  END
>  <MOL_ID>
marinedrugs-11-01718-s004

>  <DOI>
10.3390/md11051718

$$$$

File : marinedrugs-11-01718-s004-mod.mol

 19 20  0  0  0  0  0  0  0  0999 V2000
   -0.0169    1.3975    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2300   -0.6756   -0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4298    0.0446   -0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4041    1.4226   -0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1954    2.1056    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2689   -2.1510   -0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4725   -2.7402   -0.2327 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5886   -2.1073    0.4581 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7528   -0.6762   -0.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1575   -0.7024    0.0105 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6985    2.1943   -0.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1858    3.4601    0.0125 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2803   -0.7098   -1.4902 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3104   -2.0824    1.9624 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2657   -2.8109    0.1745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2976    2.1211    0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8217    2.4143    1.0765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8899    2.4590   -1.1429 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  3  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  4  1  0
 11  2  1  0
  5 12  1  0
  6 13  1  0
 10 14  1  0
  9 15  1  0
  7 16  2  0
  1 17  1  0
 17 18  2  0
 17 19  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  17  18  19
M  SBL   1  1  18
M  SMT   1 COOH
M  SBV   1 18   -8.5525    6.0431
M  END
>  <MOL_ID>
marinedrugs-11-01718-s004-mod

>  <DOI>
10.3390/md11051718

$$$$

File : marinedrugs-11-01718-s003.mol

 22 23  0  0  0  0  0  0  0  0999 V2000
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  3  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  4  1  0
  1 11  1  0
 11 12  1  0
 13  2  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 11 18  2  0
  5 19  1  0
  6 20  1  0
 10 21  1  6
  9 22  1  1
  7 14  1  4
M  END
>  <MOL_ID>
marinedrugs-11-01718-s003

>  <DOI>
10.3390/md11051718

$$$$

File : marinedrugs-11-01718-s003-mod.mol

 22 23  0  0  0  0  0  0  0  0999 V2000
   -0.0169    1.3987    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2106   -0.6852   -0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4017    0.0136   -0.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3931    1.3950   -0.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1967    2.0956    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2032   -2.1796    0.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5401   -2.6419    0.4094 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4298   -2.2124   -0.6231 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6900   -0.7105   -0.4504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2972    2.1221    0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8895    2.4599   -1.1429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1821   -0.6667   -0.0326 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3810   -2.5344    1.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2775   -4.0328    1.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4853   -4.6437    2.7015 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8060   -4.7439    0.7338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8213    2.4153    1.0765 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6660    2.1955    0.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2099    3.4515    0.0476 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646   -0.2160   -1.7881 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7530   -2.9729   -0.5166 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  3  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  4  1  0
  1 11  1  0
 11 12  1  0
 13  2  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 11 18  2  0
  5 19  1  0
  6 20  1  0
 10 21  1  0
  9 22  1  0
  7 14  1  4
M  END
>  <MOL_ID>
marinedrugs-11-01718-s003-mod

>  <DOI>
10.3390/md11051718

$$$$

File : marinedrugs-11-01718-s002.mol

 26 27  0  0  0  0  0  0  0  0999 V2000
   -0.7145    2.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.7697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.7053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.2447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -2.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -3.2447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  3  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  4  1  0
  1 11  1  0
 11 12  1  0
 13  2  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 18 19  1  0
 19 16  1  0
 11 20  2  0
  5 21  1  0
  6 22  1  0
 10 23  1  6
  7 14  1  6
 19 24  1  0
 19 25  1  0
  9 26  1  1
M  END
>  <MOL_ID>
marinedrugs-11-01718-s002

>  <DOI>
10.3390/md11051718

$$$$

File : marinedrugs-11-01718-s002-mod.mol

 26 27  0  0  0  0  0  0  0  0999 V2000
    0.2823    1.8454   -1.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2111    0.4789   -0.8190 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3626   -0.2991   -0.8316 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5784    0.2727   -1.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6587    1.6248   -1.4445 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249    2.4171   -1.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2456   -1.7620   -0.4891 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4172   -2.4630   -0.9044 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6287   -1.8633   -0.4318 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8433   -0.5481   -1.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9346    2.6715   -1.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6617    2.8097   -2.2402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9839   -0.0856   -0.5140 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0246   -2.3520   -1.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0780   -3.8219   -0.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2026   -4.6406   -1.4612 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7410   -4.3438   -0.1637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2973   -5.9840    0.6432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1569   -6.0546   -0.8787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2845    3.2296   -0.0922 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9939    2.2367   -1.7816 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6135    3.7388   -1.7269 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2148   -0.8470   -2.6362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3053   -6.8826   -1.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0894   -6.6679   -1.2142 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5139   -1.5861    1.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  3  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  4  1  0
  1 11  1  0
 11 12  1  0
 13  2  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 18 19  1  0
 19 16  1  0
 11 20  2  0
  5 21  1  0
  6 22  1  0
 10 23  1  0
  7 14  1  0
 19 24  1  0
 19 25  1  0
  9 26  1  0
M  END
>  <MOL_ID>
marinedrugs-11-01718-s002-mod

>  <DOI>
10.3390/md11051718

$$$$

File : marinedrugs-11-01644-s001.mol

 44 45  0  0  0  0  0  0  0  0999 V2000
   -8.1509   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1509   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4364   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7219   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7219   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4364    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0075   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2930   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0075    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8640   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5785    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4351   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1496    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0062   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7206    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4228   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2917    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8517   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1373    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2807   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5662    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7096   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7096   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9951    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1386   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4241    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5675   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8530    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5785    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7206    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8517   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2820    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2820    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5675    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8530    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1386    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8653    1.6146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1550   -0.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9800   -0.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5675    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4364   -2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8653   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0239    0.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8489    0.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  8  9  2  0
  9  5  1  0
 10 11  2  0
 11  8  1  0
 12 13  2  0
 13 10  1  0
 14 15  2  0
 15 12  1  0
 16 17  2  0
 17 14  1  0
 18 19  2  0
 19 16  1  0
 20 21  2  0
 21 18  1  0
 22 23  1  0
 23 24  2  0
 24 20  1  0
 25 26  2  0
 26 23  1  0
 27 28  1  0
 28 25  1  0
 11 29  1  0
 15 30  1  0
 18 31  1  0
 27 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 28  2  0
 35 36  1  0
 33 37  1  0
 27 38  1  0
 27 39  1  0
 34 40  2  0
  3 41  2  0
  2 42  1  0
  6 43  1  0
  6 44  1  0
M  END
>  <MOL_ID>
marinedrugs-11-01644-s001

>  <DOI>
10.3390/md11051644

$$$$

File : marinedrugs-11-01644-s001-mod.mol

 44 45  0  0  0  0  0  0  0  0999 V2000
    5.2271   -2.3693   -0.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8110   -2.6026    0.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3085   -1.3366    0.8034 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1972   -0.4368    1.3906 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5535   -0.6722    1.4020 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1262   -1.9182    0.7798 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6616    0.8205    2.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4101    1.5698    1.5709 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4101    0.2574    1.9987 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1792    3.8364    1.8155 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1791    2.5240    2.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9482    6.1031    2.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9482    4.7907    2.4878 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7173    8.3697    2.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7173    7.0573    2.7324 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4864   10.6363    2.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4863    9.3239    2.9770 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2554   12.9029    2.7938 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2554   11.5905    3.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0245   15.1695    3.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0245   13.8571    3.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9645   17.8402    2.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7936   17.4362    3.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7935   16.1238    3.7107 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5626   19.7028    3.5275 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5626   18.3904    3.9552 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3699   21.4409    3.4171 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3446   20.6536    4.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0082    2.1200    3.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5463    6.6532    3.9242 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4264   13.3070    1.6019 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5271   21.8176    4.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9743   22.6162    5.5305 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9283   21.7948    6.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1671   20.8587    5.5391 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1283   20.0540    6.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0357   22.9213    6.4375 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9002   20.5915    2.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7254   22.7131    2.8631 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7458   21.9499    7.4307 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1160   -1.0969    0.8106 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9473   -2.9647   -0.9196 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2006   -3.0263    1.8322 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5303   -1.6241    0.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  8  9  2  0
  9  5  1  0
 10 11  2  0
 11  8  1  0
 12 13  2  0
 13 10  1  0
 14 15  2  0
 15 12  1  0
 16 17  2  0
 17 14  1  0
 18 19  2  0
 19 16  1  0
 20 21  2  0
 21 18  1  0
 22 23  1  0
 23 24  2  0
 24 20  1  0
 25 26  2  0
 26 23  1  0
 27 28  1  0
 28 25  1  0
 11 29  1  0
 15 30  1  0
 18 31  1  0
 27 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 28  2  0
 35 36  1  0
 33 37  1  0
 27 38  1  0
 27 39  1  0
 34 40  2  0
  3 41  2  0
  2 42  1  0
  6 43  1  0
  6 44  1  0
M  END
>  <MOL_ID>
marinedrugs-11-01644-s001-mod

>  <DOI>
10.3390/md11051644

$$$$

File : marinedrugs-11-01583-s001.mol

 25 27  0  0  0  0  0  0  0  0999 V2000
   -1.2256   -0.0730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2256   -0.8980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5112   -1.3105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2033   -0.8980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2033   -0.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5112    0.3395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9879   -1.1529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4729   -0.4855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9879    0.1820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5112    1.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2033    0.7520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9401    0.3395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9401   -1.3105    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.9237   -2.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2092   -2.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4168   -1.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2137   -1.9084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8293   -2.4093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7925   -3.0208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3742   -3.0208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2979   -0.4855    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.8689    1.7833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5834    2.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5834    3.0208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2979    1.7833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  6 10  1  1
  5 11  1  1
  1 12  1  0
  2 13  2  0
  3 14  1  0
 14 15  1  0
  4 16  1  1
 15 16  1  0
 16 17  1  1
 16 18  1  6
 15 19  1  6
 15 20  1  1
  8 21  2  0
 10 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
M  CHG  2  13   1  21   1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  22  23  24  25
M  SBL   1  1  24
M  SMT   1 OCONH2
M  SBV   1 24   -7.9639    5.9289
M  END
>  <MOL_ID>
marinedrugs-11-01583-s001

>  <DOI>
10.3390/md11051583

$$$$

File : marinedrugs-11-01583-s001-mod.mol

 25 27  0  0  0  0  0  0  0  0999 V2000
   -0.0167    1.3790    0.0096 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0889   -0.5832   -0.6068 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1344    0.1169   -1.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1831    1.6146   -1.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2585    2.0904    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9476   -0.0289   -2.7991 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8775    1.2265   -3.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7429    2.1969   -2.3890 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9502    1.8817    1.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2065    1.9202   -0.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8564    1.8644    0.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9513   -0.7130    0.5382 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.4653   -2.0046   -0.5907 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9968   -2.0602   -0.7720 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4387   -0.5827   -0.9201 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9029   -0.0647    0.3282 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4419   -0.4522   -1.9293 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656   -2.5096    0.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2515   -2.6233   -1.6698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9324    1.4672   -4.6314 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.1272    2.4406    2.4076 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5964    2.3391    3.6655 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6644    1.7983    3.8738 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8814    2.8374    4.6936 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  6 10  1  0
  5 11  1  0
  1 12  1  0
  2 13  2  0
  3 14  1  0
 14 15  1  0
  4 16  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 15 19  1  0
 15 20  1  0
  8 21  2  0
 10 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
M  CHG  2  13   1  21   1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  22  23  24  25
M  SBL   1  1  24
M  SMT   1 OCONH2
M  SBV   1 24   -7.9639    5.9289
M  END
>  <MOL_ID>
marinedrugs-11-01583-s001-mod

>  <DOI>
10.3390/md11051583

$$$$

File : marinedrugs-11-01565-s002.mol

 87 90  0  0  0  0  0  0  0  0999 V2000
   -2.0038   -0.3604    2.9682 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1448    0.1304    1.9648 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5307    0.1206    2.9134 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5624   -0.5802    2.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4530   -1.4267    1.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7722   -1.5744    0.5373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3849   -2.3015   -0.3964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8418   -1.9218   -0.6406 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9487   -0.3771   -0.8778 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0167    0.5317    0.4274 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2055    0.0286   -1.7192 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4504    1.5736   -1.8401 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4188    2.5402   -1.1721 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6136    1.9274   -0.0146 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3319   -0.0144    4.4483 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0099   -0.1463    5.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0416    0.0260    4.2415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8240   -0.3307    6.3455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4434   -0.8301    5.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6481   -2.1073    0.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9678   -1.7745    2.9633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7511   -0.0362   -1.8276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1172    0.7515    0.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2371    2.3174    0.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0470    2.9213    1.0999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3004   -0.6337   -1.1349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2270   -1.7891   -1.2881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3481   -1.1562   -1.8342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3675   -0.9122   -3.3319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3773   -2.6430   -1.7280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6643   -3.9573   -1.5106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3601   -4.5645   -0.5080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4956   -4.5034   -2.6611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5522   -5.9240   -2.6522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0748    3.7172   -0.7459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2287    5.9577   -0.5405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6676    4.9933   -1.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5498    5.1781   -2.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8078    1.2180    2.5776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6042    2.2386    3.4677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1446    1.2978    2.8543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0536    0.1911    2.3467 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0573   -1.3442   -0.7065 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2009   -1.8778   -1.3357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7553    1.8572   -1.4011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6967    2.9949   -1.5217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6003    2.7590   -1.9846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1484    3.4015   -3.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8459   -0.7372    1.9832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5227    1.2074    2.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5907   -0.3818    2.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4756   -0.8851    0.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8706   -3.0588   -1.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4527   -2.1727    0.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0414   -0.3946   -2.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4012    1.7686   -2.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6869    2.7989   -1.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5341    1.0747    4.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6583   -0.4447    6.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3939   -0.7796    4.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1755   -1.9047    5.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4868   -2.1764    1.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3823   -3.1375    0.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1096   -2.1112    2.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8691    0.9023   -2.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7726    0.0580   -1.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6275   -0.8095   -2.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8031    3.0756   -0.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5370    1.6149    0.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6036   -1.5388   -3.8448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3565   -1.2095   -3.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2299    0.1603   -3.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0698   -4.1942   -3.6415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5398   -4.1290   -2.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2075   -6.2337   -3.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3957    6.2632   -2.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5791    4.7945   -1.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8007    4.7214   -3.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1105    0.4330    2.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0219    0.0990    1.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8438   -0.7908    2.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4492   -1.2257   -2.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9914   -2.9052   -1.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0622   -1.8786   -0.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8895    4.1696   -3.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1022    2.6502   -4.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1760    3.9304   -3.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  1  0
  1 15  1  0
  1 21  1  0
  2 10  1  0
  2 39  1  0
  2 49  1  0
  3  4  1  0
  3 17  1  0
  3 50  1  0
  4  5  2  0
  4 51  1  0
  5  6  1  0
  5 20  1  0
  6  7  2  0
  6 52  1  0
  7  8  1  0
  7 53  1  0
  8  9  1  0
  8 30  1  0
  8 54  1  0
  9 10  1  0
  9 11  1  0
  9 22  1  0
 14 10  1  0
 10 23  1  0
 11 12  1  0
 11 26  1  0
 11 55  1  0
 12 13  1  0
 12 45  1  0
 12 56  1  0
 13 14  1  0
 13 35  1  0
 13 57  1  0
 14 24  1  0
 14 25  1  0
 15 16  1  0
 15 19  1  0
 15 58  1  0
 16 17  1  0
 16 18  2  0
 19 59  1  0
 19 60  1  0
 19 61  1  0
 20 43  1  0
 20 62  1  0
 20 63  1  0
 21 64  1  0
 22 65  1  0
 22 66  1  0
 22 67  1  0
 24 25  1  0
 24 68  1  0
 24 69  1  0
 26 28  1  0
 27 28  2  0
 28 29  1  0
 29 70  1  0
 29 71  1  0
 29 72  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 33 73  1  0
 33 74  1  0
 34 75  1  0
 35 37  1  0
 36 37  2  0
 37 38  1  0
 38 76  1  0
 38 77  1  0
 38 78  1  0
 39 41  1  0
 40 41  2  0
 41 42  1  0
 42 79  1  0
 42 80  1  0
 42 81  1  0
 43 44  1  0
 44 82  1  0
 44 83  1  0
 44 84  1  0
 45 47  1  0
 46 47  2  0
 47 48  1  0
 48 85  1  0
 48 86  1  0
 48 87  1  0
M  END
>  <MOL_ID>
marinedrugs-11-01565-s002

>  <DOI>
10.3390/md11051565

$$$$

File : marinedrugs-11-01565-s002-mod.mol

 87 90  0  0  0  0  0  0  0  0999 V2000
   -2.0038   -0.3604    2.9682 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1448    0.1304    1.9648 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5307    0.1206    2.9134 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5624   -0.5802    2.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4530   -1.4267    1.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7722   -1.5744    0.5373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3849   -2.3015   -0.3964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8418   -1.9218   -0.6406 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9487   -0.3771   -0.8778 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0167    0.5317    0.4274 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2055    0.0286   -1.7192 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4504    1.5736   -1.8401 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4188    2.5402   -1.1721 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6136    1.9274   -0.0146 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3319   -0.0144    4.4483 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0099   -0.1463    5.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0416    0.0260    4.2415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8240   -0.3307    6.3455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4434   -0.8301    5.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6481   -2.1073    0.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9678   -1.7745    2.9633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7511   -0.0362   -1.8276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1172    0.7515    0.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2371    2.3174    0.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0470    2.9213    1.0999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3004   -0.6337   -1.1349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2270   -1.7891   -1.2881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3481   -1.1562   -1.8342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3675   -0.9122   -3.3319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3773   -2.6430   -1.7280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6643   -3.9573   -1.5106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3601   -4.5645   -0.5080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4956   -4.5034   -2.6611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5522   -5.9240   -2.6522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0748    3.7172   -0.7459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2287    5.9577   -0.5405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6676    4.9933   -1.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5498    5.1781   -2.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8078    1.2180    2.5776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6042    2.2386    3.4677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1446    1.2978    2.8543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0536    0.1911    2.3467 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0573   -1.3442   -0.7065 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2009   -1.8778   -1.3357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7553    1.8572   -1.4011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6967    2.9949   -1.5217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6003    2.7590   -1.9846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1484    3.4015   -3.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8459   -0.7372    1.9832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5227    1.2074    2.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5907   -0.3818    2.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4756   -0.8851    0.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8706   -3.0588   -1.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4527   -2.1727    0.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0414   -0.3946   -2.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4012    1.7686   -2.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6869    2.7989   -1.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5341    1.0747    4.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6583   -0.4447    6.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3939   -0.7796    4.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1755   -1.9047    5.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4868   -2.1764    1.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3823   -3.1375    0.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1096   -2.1112    2.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8691    0.9023   -2.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7726    0.0580   -1.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6275   -0.8095   -2.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8031    3.0756   -0.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5370    1.6149    0.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6036   -1.5388   -3.8448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3565   -1.2095   -3.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2299    0.1603   -3.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0698   -4.1942   -3.6415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5398   -4.1290   -2.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2075   -6.2337   -3.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3957    6.2632   -2.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5791    4.7945   -1.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8007    4.7214   -3.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1105    0.4330    2.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0219    0.0990    1.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8438   -0.7908    2.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4492   -1.2257   -2.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9914   -2.9052   -1.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0622   -1.8786   -0.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8895    4.1696   -3.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1022    2.6502   -4.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1760    3.9304   -3.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  1  0
  1 15  1  0
  1 21  1  0
  2 10  1  0
  2 39  1  0
  2 49  1  0
  3  4  1  0
  3 17  1  0
  3 50  1  0
  4  5  2  0
  4 51  1  0
  5  6  1  0
  5 20  1  0
  6  7  2  0
  6 52  1  0
  7  8  1  0
  7 53  1  0
  8  9  1  0
  8 30  1  0
  8 54  1  0
  9 10  1  0
  9 11  1  0
  9 22  1  0
 14 10  1  0
 10 23  1  0
 11 12  1  0
 11 26  1  0
 11 55  1  0
 12 13  1  0
 12 45  1  0
 12 56  1  0
 13 14  1  0
 13 35  1  0
 13 57  1  0
 14 24  1  0
 14 25  1  0
 15 16  1  0
 15 19  1  0
 15 58  1  0
 16 17  1  0
 16 18  2  0
 19 59  1  0
 19 60  1  0
 19 61  1  0
 20 43  1  0
 20 62  1  0
 20 63  1  0
 21 64  1  0
 22 65  1  0
 22 66  1  0
 22 67  1  0
 24 25  1  0
 24 68  1  0
 24 69  1  0
 26 28  1  0
 27 28  2  0
 28 29  1  0
 29 70  1  0
 29 71  1  0
 29 72  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 33 73  1  0
 33 74  1  0
 34 75  1  0
 35 37  1  0
 36 37  2  0
 37 38  1  0
 38 76  1  0
 38 77  1  0
 38 78  1  0
 39 41  1  0
 40 41  2  0
 41 42  1  0
 42 79  1  0
 42 80  1  0
 42 81  1  0
 43 44  1  0
 44 82  1  0
 44 83  1  0
 44 84  1  0
 45 47  1  0
 46 47  2  0
 47 48  1  0
 48 85  1  0
 48 86  1  0
 48 87  1  0
M  END
>  <MOL_ID>
marinedrugs-11-01565-s002-mod

>  <DOI>
10.3390/md11051565

$$$$

File : marinedrugs-11-01553-s001.mol

 32 36  0  0  0  0  0  0  0  0999 V2000
   -0.9959    0.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9959   -0.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.9547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.9547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9959   -0.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9959    0.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    1.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7805    0.7086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2654    0.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7805   -0.6262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0859   -0.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4214   -0.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9365   -1.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1160   -1.3799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7805   -0.6262    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2654    0.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7805    0.7086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0859    0.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4214    0.8811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9365    1.5486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1160    1.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6260   -1.7515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4229   -1.9651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0063   -1.3817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0427   -2.3349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7542   -2.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    1.7515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2416    2.3349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5553    2.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6219    1.9651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9940    1.5055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  1  1  0
  1  9  1  0
  9 10  1  0
 10 11  2  0
 11  2  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 11  1  0
  5 16  1  0
 16 17  1  0
 17 18  2  0
 18  6  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 18  1  0
  4 23  1  0
 23 24  2  0
 25 16  1  0
 23 26  1  0
 26 27  1  0
  8 28  1  0
 28 29  1  0
 29 30  1  0
 28 31  2  0
  9 32  1  0
M  END
>  <MOL_ID>
marinedrugs-11-01553-s001

>  <DOI>
10.3390/md11051553

$$$$

File : marinedrugs-11-01553-s001-mod.mol

 32 36  0  0  0  0  0  0  0  0999 V2000
   -0.0022    1.4054    0.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0217    0.0020    0.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0038   -0.9905    0.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894   -1.0004   -0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4155    0.0390   -0.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3915    1.4424   -0.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4094    2.4349   -0.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0240    2.4448    0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2842    1.8277    0.3503 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1371    0.7499    0.5202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3730   -0.4267    0.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5101    0.6595    0.7176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1073   -0.5758    0.8599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3504   -1.7361    0.8081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9883   -1.6678    0.6037 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6985   -0.3829   -0.3626 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5519    0.6951   -0.5285 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7863    1.8712   -0.4801 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9260    0.7859   -0.7180 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5237    2.0214   -0.8563 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7663    3.1815   -0.8083 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4018    3.1123   -0.6214 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9287   -2.3071   -0.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5158   -2.7321    0.9455 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9781   -1.3118   -0.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7926   -3.0842   -1.1292 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3621   -4.3935   -1.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4846    3.7515    0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2716    4.4035   -1.1499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2757    5.7208   -1.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2120    4.2892    1.0716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5635    2.7566    0.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  1  1  0
  1  9  1  0
  9 10  1  0
 10 11  2  0
 11  2  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 11  1  0
  5 16  1  0
 16 17  1  0
 17 18  2  0
 18  6  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 18  1  0
  4 23  1  0
 23 24  2  0
 25 16  1  0
 23 26  1  0
 26 27  1  0
  8 28  1  0
 28 29  1  0
 29 30  1  0
 28 31  2  0
  9 32  1  0
M  END
>  <MOL_ID>
marinedrugs-11-01553-s001-mod

>  <DOI>
10.3390/md11051553

$$$$

File : marinedrugs-11-01524-s004.mol

 14 15  0  0  0  0  0  0  0  0999 V2000
   -2.4256    0.8591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4256    0.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7111   -0.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9967    0.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9967    0.8591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7111    1.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2822   -0.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4323    0.0341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2822    1.2716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1107   -1.1854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7098   -1.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0454   -0.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8423   -0.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256   -0.8878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  2  0
  9  5  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12  8  1  0
 12 13  1  0
 13 14  1  0
M  END
>  <MOL_ID>
marinedrugs-11-01524-s004

>  <DOI>
10.3390/md11051524

$$$$

File : marinedrugs-11-01524-s004-mod.mol

 14 15  0  0  0  0  0  0  0  0999 V2000
   -0.0167    1.3802    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2023   -0.6831   -0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4034    0.0268   -0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3805    1.4272   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1657    2.0946    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6928   -0.6950   -0.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8419   -0.0926   -0.0431 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5429    2.1278   -0.0198 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7837   -2.0414   -0.0368 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1176   -2.3904   -0.4602 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9052   -1.1160   -0.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9637   -0.7807   -1.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7469    0.3273   -0.6709 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  2  0
  9  5  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12  8  1  0
 12 13  1  0
 13 14  1  0
M  END
>  <MOL_ID>
marinedrugs-11-01524-s004-mod

>  <DOI>
10.3390/md11051524

$$$$

File : marinedrugs-11-01524-s003.mol

 26 28  0  0  0  0  0  0  0  0999 V2000
   -3.9537    0.3185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1287    0.3185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3662   -0.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9537   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1287   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7162   -0.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8912   -0.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4063   -1.0634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6216   -0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6216    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4063    0.2715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1753   -0.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4709   -0.9672    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3263   -0.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5083   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8164    0.3222    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2228    0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9372   -0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6517    0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3662   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6517    1.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0917   -0.7105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4039    1.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4081    0.8134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7162    1.0330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0382   -0.9939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  1  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  2  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  7  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 12  1  0
 15 17  1  1
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 15 22  1  6
 16 23  1  0
 10 24  1  1
  2 25  1  0
 12 26  1  6
M  END
>  <MOL_ID>
marinedrugs-11-01524-s003

>  <DOI>
10.3390/md11051524

$$$$

File : marinedrugs-11-01524-s003-mod.mol

 26 28  0  0  0  0  0  0  0  0999 V2000
   -0.2226    1.5156    0.6017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1726    0.1356    0.4809 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9467    2.2505    0.6346 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1743    1.6165    0.5469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2412    0.2443    0.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0675   -0.5093    0.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1325   -1.9800    0.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2939   -2.6613    0.1735 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0149   -4.0447    0.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5143   -4.1398    0.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0783   -2.7357    0.2317 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2359   -5.0339    1.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4291   -6.7453    1.0614 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1892   -7.5934    1.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1888   -6.4210    1.3548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6463   -5.2387    0.6582 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5255   -6.8169    0.7245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1141   -7.9237    1.4828 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2480   -8.5094    1.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8535   -9.6478    1.8296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7812   -8.1202    0.0322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3393   -6.1855    2.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4599   -4.0468    0.9325 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3864   -4.4987   -0.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3206   -0.5876    0.4490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1923   -4.6182    2.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  1  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  2  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  7  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 12  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 15 22  1  0
 16 23  1  0
 10 24  1  0
  2 25  1  0
 12 26  1  0
M  END
>  <MOL_ID>
marinedrugs-11-01524-s003-mod

>  <DOI>
10.3390/md11051524

$$$$

File : marinedrugs-11-01524-s002.mol

 56 63  0  0  0  0  0  0  0  0999 V2000
   -7.5910    0.8538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7660    0.8538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0035    0.1393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5910   -0.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7660   -0.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3535    0.1393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5285    0.1393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0436   -0.5281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2589   -0.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2589    0.5518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0436    0.8067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4621    0.3383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8464    1.2663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1826    1.4371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1664   -0.4319    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3425   -0.3887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1290    0.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8209    0.8575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4145    0.8206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7001    0.4081    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7001   -0.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0144   -0.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7289   -0.4169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7289    0.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0144    0.8206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4433   -0.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1578   -0.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9256   -0.8366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4854   -0.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1498    0.4763    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3293    0.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2823   -0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0792   -0.7044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5285   -0.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0093    0.6287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2760    0.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3535   -0.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7660   -0.7269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5910   -0.7269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0035   -0.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5910    0.7020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7660    0.7020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3535   -1.4414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0687   -1.2877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2848   -1.5438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4433   -0.0044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0144    1.6456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0144   -1.6544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5456   -0.1752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1598    1.1917    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1126   -1.1313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7541    1.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6776   -1.3616    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0344    1.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9571   -0.4101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8979    0.4372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  1  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  2  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  7  2  0
 10 12  1  0
 10 13  1  1
  2 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 12  1  0
 17 19  1  1
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
 23 26  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 27  1  0
 27 26  1  1
 29 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 32  1  0
 34 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 37  1  0
 38 43  1  0
 32 44  1  1
 28 45  1  0
 27 46  1  6
 25 47  2  0
 22 48  2  0
 17 49  1  6
 24 50  1  0
 21 51  1  0
 50 52  1  0
 51 53  1  0
 53 52  1  0
 18 54  1  0
 12 55  1  6
 29 56  1  6
M  END
>  <MOL_ID>
marinedrugs-11-01524-s002

>  <DOI>
10.3390/md11051524

$$$$

File : marinedrugs-11-01524-s002-mod.mol

 56 63  0  0  0  0  0  0  0  0999 V2000
   -2.2983  -14.0121    6.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4658  -13.2736    4.9425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4251  -15.3873    6.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7192  -16.0373    4.8872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8884  -15.3172    3.7233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7639  -13.9276    3.7404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9446  -13.1503    2.4967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2322  -13.7192    1.3073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7340  -12.6847    0.4364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0905  -11.4221    1.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8467  -11.8574    2.4487 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0611  -10.2399    1.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1565  -11.1724    0.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3420  -11.9223    4.9705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5073   -9.8114   -0.7049 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4989   -7.9921   -0.4702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1854   -7.8334    1.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3956   -8.9924    1.4936 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3846   -6.5489    1.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2222   -5.3899    0.9399 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1289   -4.8027   -0.3780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4002   -4.0812   -0.7594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0568   -3.3932    0.1978 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7722   -3.6040    1.5820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0600   -4.9098    1.8881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0767   -2.4149   -0.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4086   -3.1313   -0.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3955   -2.1750   -0.9575 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7438   -2.8076   -0.9188 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7504   -3.6001    0.7377 S   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9278   -3.7029    0.9191 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8451   -1.7504   -1.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7534   -1.0164   -2.2989 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9396   -0.9508   -2.8205 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8960   -1.5424   -2.0745 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2397   -2.4137   -1.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2177   -0.2889   -4.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1778    0.3068   -4.8360 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4494    0.9250   -6.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7407    0.9526   -6.5358 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7719    0.3649   -5.8223 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5175   -0.2591   -4.6196 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9093    0.2797   -4.3542 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8045   -1.0651   -0.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0440   -1.7678   -2.3244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2648   -3.9444   -1.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2291   -5.4923    2.9384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8196   -4.1190   -1.8967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1176   -7.7827    1.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9193   -2.2530    2.4312 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9757   -3.8866   -0.6021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2015   -2.3740    1.7933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2142   -2.1952   -0.0127 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2552   -8.9889    2.9559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9526  -10.4538    1.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8454   -3.5538   -1.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  1  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  2  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  7  2  0
 10 12  1  0
 10 13  1  0
  2 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 12  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
 23 26  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 27  1  0
 27 26  1  0
 29 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 32  1  0
 34 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 37  1  0
 38 43  1  0
 32 44  1  0
 28 45  1  0
 27 46  1  0
 25 47  2  0
 22 48  2  0
 17 49  1  0
 24 50  1  0
 21 51  1  0
 50 52  1  0
 51 53  1  0
 53 52  1  0
 18 54  1  0
 12 55  1  0
 29 56  1  0
M  END
>  <MOL_ID>
marinedrugs-11-01524-s002-mod

>  <DOI>
10.3390/md11051524

$$$$

File : marinedrugs-11-01477-s002.mol

 61 64  0  0  0  0  0  0  0  0999 V2000
   -5.8263    3.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1118    2.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3973    3.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6829    2.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9684    3.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539    2.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395    3.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    2.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    3.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039    2.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    3.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329    2.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7473    3.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4618    2.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1763    3.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8907    2.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6052    3.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3197    2.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1118    1.7813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539    1.7813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9684    1.3688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039    1.7813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4618    1.7813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0341    3.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5668    2.4825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5355    1.8638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2574    1.8638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3636    2.2690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6674    1.6273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2550    0.9128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4569    1.1218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6636    0.9128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0760    1.6273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8742    1.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0967   -0.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6841   -0.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8860   -0.5093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0929   -0.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5053   -0.0039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3034   -0.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6178    0.2679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0030    1.6666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0963    2.1901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3819    1.2147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0800    0.9128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5890    0.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4140    0.1996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8112   -0.4164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5091   -0.7184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4569   -1.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9334   -2.3774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9207   -2.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9140   -2.3774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4374   -1.4708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4503   -1.7360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3626   -1.4160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5435   -1.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5905   -1.2126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3636   -1.9943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9803   -2.3774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3972   -3.0188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  2 19  1  0
  6 20  1  0
 20 21  1  0
 10 22  1  0
 14 23  1  0
 18 24  2  0
 24 25  1  0
 18 26  1  0
 26 27  1  0
 25 27  1  0
 25 28  2  0
 32 33  1  0
 33 34  1  0
 34 29  1  0
 21 32  1  0
 38 39  1  0
 39 40  1  0
 40 35  1  0
 31 41  1  0
 38 41  1  0
 34 42  1  0
 42 43  1  0
 29 44  1  0
 30 45  1  0
 40 46  1  0
 46 47  1  0
 35 48  1  0
 36 49  1  0
 53 54  1  0
 54 55  1  0
 55 50  1  0
 37 56  1  0
 53 56  1  0
 55 57  1  0
 57 58  1  0
 50 59  1  0
 51 60  1  0
 52 61  1  0
 32 31  1  1
 29 30  1  1
 38 37  1  1
 35 36  1  1
 53 52  1  1
 50 51  1  1
 52 51  1  1
 37 36  1  1
 31 30  1  1
M  END
>  <MOL_ID>
marinedrugs-11-01477-s002

>  <DOI>
10.3390/md11051477

$$$$

File : marinedrugs-11-01477-s002-mod.mol

 61 64  0  0  0  0  0  0  0  0999 V2000
   -4.1922   -5.4361    3.7454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4769   -5.1906    5.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5359   -4.7207    5.9857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2096   -4.3065    5.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9293   -2.8454    5.7595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6029   -2.4313    5.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5581   -1.8294    4.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7689   -1.5843    3.3425 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7428   -2.1725    1.9303 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1064   -2.0350    1.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9500   -3.0364    1.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3620   -2.8526    0.8510 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3436   -3.2168    1.9666 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7531   -3.1490    1.4375 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4688   -2.0666    1.6173 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9130   -2.0383    1.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1226   -0.9079    0.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5667   -0.8795   -0.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8441   -5.4858    5.7658 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6718   -2.7095    5.9302 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5675   -2.1806    7.2536 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4994   -0.7456    0.6298 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3392   -4.3263    0.7017 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0836   -1.4620   -1.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5234   -1.1954   -1.3886 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7023   -0.1787    0.4569 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8938   -0.4424   -0.3359 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2723   -1.5954   -2.2581 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7372   -3.8111   10.2938 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4215   -2.3196   10.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5662   -1.6397    9.3878 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7543   -2.3313    8.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0141   -3.7209    8.2440 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9573   -4.4189    8.9060 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4203    2.3780   11.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8615    2.4972    9.9792 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9336    2.0483    8.9815 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3661    0.6187    9.3179 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8464    0.5718   10.6629 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8725    0.9357   11.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2492   -0.2619    9.1797 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3322   -5.8953    9.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4251   -6.4910    7.7536 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9201   -3.9730   11.0791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7965   -2.1592    9.4153 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4872    0.8221   13.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7732   -0.5488   13.3242 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5348    3.2597   11.5509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2924    1.6644    9.8478 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0167    4.7691    5.5151 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5169    3.3549    5.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6970    2.3809    5.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3449    2.4772    6.6595 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7593    3.8240    6.8973 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6909    4.7731    6.8895 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3991    2.0864    7.6568 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2461    6.1686    7.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7729    6.2035    8.5093 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9594    5.1719    4.5195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4737    2.9767    6.1623 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2298    1.0480    5.0589 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  2 19  1  0
  6 20  1  0
 20 21  1  0
 10 22  1  0
 14 23  1  0
 18 24  2  0
 24 25  1  0
 18 26  1  0
 26 27  1  0
 25 27  1  0
 25 28  2  0
 32 33  1  0
 33 34  1  0
 34 29  1  0
 21 32  1  0
 38 39  1  0
 39 40  1  0
 40 35  1  0
 31 41  1  0
 38 41  1  0
 34 42  1  0
 42 43  1  0
 29 44  1  0
 30 45  1  0
 40 46  1  0
 46 47  1  0
 35 48  1  0
 36 49  1  0
 53 54  1  0
 54 55  1  0
 55 50  1  0
 37 56  1  0
 53 56  1  0
 55 57  1  0
 57 58  1  0
 50 59  1  0
 51 60  1  0
 52 61  1  0
 32 31  1  0
 29 30  1  0
 38 37  1  0
 35 36  1  0
 53 52  1  0
 50 51  1  0
 52 51  1  0
 37 36  1  0
 31 30  1  0
M  END
>  <MOL_ID>
marinedrugs-11-01477-s002-mod

>  <DOI>
10.3390/md11051477

$$$$

File : marinedrugs-11-01440-s003.mol

 52 57  0  0  0  0  0  0  0  0999 V2000
   -1.8441   -1.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8441   -2.1715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1296   -2.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4151   -2.1715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4151   -1.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1296   -0.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2993   -2.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0138   -2.1715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0138   -1.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2993   -0.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7283   -0.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7283   -0.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0138    0.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2993   -0.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9748   -0.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9748   -0.0677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3766    0.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3973    1.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8262    1.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1117    1.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2551    1.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5407    1.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9696    1.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6828    1.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7283    0.7160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0138   -0.5215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4151   -0.5215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5586   -2.5840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6892   -1.3465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2993   -3.4090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4151   -2.9965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2551   -1.9433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8426   -2.6578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0446   -2.4487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2513   -2.6578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6638   -1.9433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4619   -2.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9696   -2.3558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6676   -2.6578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4612   -3.0321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2551    0.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5407    2.3454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9842    2.9035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3967    2.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1948    2.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9881    2.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5756    2.9035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7775    2.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3650    3.4090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2698    2.4910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5717    2.1891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9093    1.9857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 11 15  1  0
 15 16  1  0
 12 17  1  0
 16 17  1  0
 19 20  1  0
 20 18  1  0
 21 22  1  0
 22 19  1  0
 21 23  1  0
 18 24  1  6
 12 25  1  1
  9 26  1  1
  5 27  1  1
  2 28  1  1
  7 30  1  6
  4 31  1  6
 17 18  1  1
 35 36  1  0
 36 37  1  0
 37 32  1  0
 28 35  1  0
 15 29  1  1
 35 34  1  1
 34 33  1  1
 32 33  1  1
 32 38  1  0
 33 39  1  0
 34 40  1  0
 21 41  1  0
 22 42  1  6
 46 47  1  0
 47 48  1  0
 48 43  1  0
 46 42  1  0
 46 45  1  1
 45 44  1  1
 43 44  1  1
 48 49  1  0
 43 50  1  0
 44 51  1  0
 45 52  1  0
M  END
>  <MOL_ID>
marinedrugs-11-01440-s003

>  <DOI>
10.3390/md11051440

$$$$

File : marinedrugs-11-01440-s003-mod.mol

 52 57  0  0  0  0  0  0  0  0999 V2000
    0.2816    3.2675   -2.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4688    1.7799   -2.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2697    1.1256   -1.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6387    1.7994   -1.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4531    3.2874   -0.8282 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6505    3.9417   -1.9548 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4420    1.1432   -0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8110    1.8177    0.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6225    3.3032    0.4138 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8228    3.9591   -0.7226 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9667    4.0034    0.4794 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6914    5.4774    0.8827 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0116    6.1505   -0.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6536    5.4574   -0.4956 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9058    3.5456    1.6006 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8495    4.7656    1.7833 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0727    6.0006    1.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9553    7.0561    2.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2363    8.4230    4.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3541    7.4619    2.8326 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5177    9.8843    5.5872 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6351    8.8288    4.4858 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8654   11.1456    5.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2242    8.2841    1.8177 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7702    5.5161    2.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9182    3.4521    1.6482 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7007    3.4478    0.4944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8098    1.1502   -2.4742 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1733    3.2888    2.8004 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6173   -0.2455   -0.2962 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1757    1.6860   -2.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4795    1.8748   -5.6089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2651    0.4094   -5.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6573    0.3508   -3.8131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3538    1.1535   -3.7956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6189    2.4987   -4.1985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1442    2.6186   -5.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9787    1.9442   -6.9461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5191   -0.2757   -5.2252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5754    0.9105   -2.8719 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6585    9.3369    6.7287 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3179    7.6819    4.9960 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2505    6.5866    4.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8963    6.7026    5.5800 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3736    6.6470    5.7364 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7414    7.7623    4.8996 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1357    7.6133    3.5341 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5458    7.7041    3.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9050    8.6715    3.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6646    6.7100    3.9293 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4906    5.6201    6.2990 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8930    5.3796    5.2840 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 11 15  1  0
 15 16  1  0
 12 17  1  0
 16 17  1  0
 19 20  1  0
 20 18  1  0
 21 22  1  0
 22 19  1  0
 21 23  1  0
 18 24  1  0
 12 25  1  0
  9 26  1  0
  5 27  1  0
  2 28  1  0
  7 30  1  0
  4 31  1  0
 17 18  1  0
 35 36  1  0
 36 37  1  0
 37 32  1  0
 28 35  1  0
 15 29  1  0
 35 34  1  0
 34 33  1  0
 32 33  1  0
 32 38  1  0
 33 39  1  0
 34 40  1  0
 21 41  1  0
 22 42  1  0
 46 47  1  0
 47 48  1  0
 48 43  1  0
 46 42  1  0
 46 45  1  0
 45 44  1  0
 43 44  1  0
 48 49  1  0
 43 50  1  0
 44 51  1  0
 45 52  1  0
M  END
>  <MOL_ID>
marinedrugs-11-01440-s003-mod

>  <DOI>
10.3390/md11051440

$$$$

File : marinedrugs-11-01440-s002.mol

 36 39  0  0  0  0  0  0  0  0999 V2000
   -3.9069   -0.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9069   -1.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1924   -1.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4779   -1.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4779   -0.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1924    0.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7634   -1.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0490   -1.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0490   -0.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7634    0.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3345    0.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3345    0.8353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0490    1.2478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7634    0.8353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9120    0.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9120    0.8766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3139    1.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3345    2.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7634    2.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0490    2.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1924    2.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4779    2.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9069    2.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3800    2.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3345    1.6603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0490    0.4228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4779    0.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6213   -1.6397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4954   -0.5731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7634   -2.4647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4779   -2.0522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1924    1.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6213    2.0522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6265    1.2891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4656   -1.8106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1924   -2.4647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 11 15  1  0
 15 16  1  0
 12 17  1  0
 16 17  1  0
 19 20  1  0
 20 18  1  0
 21 22  1  0
 22 19  1  0
 21 23  1  0
 18 24  1  6
 12 25  1  1
  9 26  1  1
  5 27  1  1
  2 28  1  1
 15 29  1  6
  7 30  1  6
  4 31  1  6
 17 18  1  1
 21 32  1  1
 23 33  1  0
 16 34  1  1
  8 35  1  6
  3 36  1  1
M  END
>  <MOL_ID>
marinedrugs-11-01440-s002

>  <DOI>
10.3390/md11051440

$$$$

File : marinedrugs-11-01440-s002-mod.mol

 36 39  0  0  0  0  0  0  0  0999 V2000
   -0.4488    3.0391    0.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9883    1.6116   -0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5692    0.8119    1.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9575    0.7741    1.3097 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4986    2.2013    1.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0780    3.0019    0.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3778   -0.0288    2.5421 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9048   -0.0657    2.6319 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4423    1.3613    2.7485 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0249    2.1607    1.5044 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9588    1.3525    2.7888 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4158    2.8223    2.9943 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1116    3.5754    1.7142 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5839    3.5791    1.5369 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5920    0.6589    3.9998 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0015    1.3072    4.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8874    2.6824    3.3697 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2994    3.8034    4.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1541    4.6849    5.7492 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7745    3.6400    4.6980 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0088    5.5663    7.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6292    4.5214    6.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4468    5.3246    7.6356 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0924    5.1573    3.6441 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6426    3.4465    4.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9126    1.9821    3.9215 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9333    2.8661    2.6765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4144    1.6464   -0.0982 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6941   -0.7493    3.7798 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8746   -1.3621    2.4361 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3615    0.3008    0.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8975    6.9657    6.5639 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7625    6.2255    8.6990 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3886    1.4852    5.4378 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4365   -0.6806    1.4566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0994    1.4335    2.3933 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 11 15  1  0
 15 16  1  0
 12 17  1  0
 16 17  1  0
 19 20  1  0
 20 18  1  0
 21 22  1  0
 22 19  1  0
 21 23  1  0
 18 24  1  0
 12 25  1  0
  9 26  1  0
  5 27  1  0
  2 28  1  0
 15 29  1  0
  7 30  1  0
  4 31  1  0
 17 18  1  0
 21 32  1  0
 23 33  1  0
 16 34  1  0
  8 35  1  0
  3 36  1  0
M  END
>  <MOL_ID>
marinedrugs-11-01440-s002-mod

>  <DOI>
10.3390/md11051440

$$$$

File : marinedrugs-11-01440-s001.mol

 48 51  0  0  0  0  0  0  0  0999 V2000
   -3.5496   -2.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5496   -3.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8351   -3.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1207   -3.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1207   -2.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8351   -2.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4062   -3.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6917   -3.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6917   -2.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4062   -2.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0227   -2.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0227   -1.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6917   -0.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4062   -1.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2692   -2.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2692   -1.2254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6711   -0.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6917   -0.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1207   -0.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4062    0.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5496   -0.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5496   -0.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8351    0.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2641    0.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8351    1.1877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0227    0.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0383    0.9742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4508    1.6887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2414    1.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2414    2.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9911    2.3633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1661    2.3633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6299    1.2908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0227   -0.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6917   -1.6792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1207   -1.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2641   -3.7417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8526   -2.6750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4062   -4.5667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1207   -4.1542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0101    2.2190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7246    1.8065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1178    3.3999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5345    3.9833    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0489    3.3999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1178    4.5667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0489    4.5667    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.9411    2.5749    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 11 15  1  0
 15 16  1  0
 12 17  1  0
 16 17  1  0
 19 20  1  0
 20 18  1  0
 21 22  1  0
 22 23  1  0
 23 19  1  0
 22 24  1  0
 23 25  1  6
 18 26  1  6
 25 27  1  0
 27 28  1  0
 27 29  1  1
 29 30  1  1
 31 30  1  1
 31 32  1  0
 33 29  1  1
 31 28  1  0
 12 34  1  1
  9 35  1  1
  5 36  1  1
  2 37  1  1
 15 38  1  6
  7 39  1  6
  4 40  1  6
 17 18  1  1
 30 41  1  0
 41 42  1  0
 32 43  1  0
 43 44  1  0
 44 45  2  0
 44 46  2  0
 44 47  1  0
M  CHG  2  47  -1  48   1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  41  42
M  SBL   1  1  45
M  SMT   1 OMe
M  SBV   1 45   -6.3358    8.6127
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  6  43  44  45  46  47  48
M  SBL   2  1  47
M  SMT   2 OSO3-Na+
M  SBV   2 47   -7.1528    9.4431
M  END
>  <MOL_ID>
marinedrugs-11-01440-s001

>  <DOI>
10.3390/md11051440

$$$$

File : marinedrugs-11-01440-s001-mod.mol

 48 51  0  0  0  0  0  0  0  0999 V2000
    0.3625    3.7179   -1.6891 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2288    2.2159   -1.9484 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8553    1.4410   -0.7873 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3357    1.8080   -0.6696 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4710    3.3101   -0.4108 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8429    4.0854   -1.5709 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9642    1.0307    0.4883 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4447    1.3984    0.6070 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5766    2.8988    0.8723 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9518    3.6747   -0.2975 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0391    3.2956    0.9443 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0825    4.8063    1.3005 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5790    5.5720    0.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1062    5.1809   -0.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8429    2.6825    2.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0248    3.6764    2.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5390    5.0323    1.6923 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6374    6.1228    2.7610 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1626    7.2380    4.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0856    6.2370    3.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8067    8.0818    7.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7092    8.4427    5.9447 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6108    7.3522    4.8760 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2620    9.7802    5.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0287    6.1031    5.4302 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1899    7.4602    2.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4406    5.8886    5.3805 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8626    5.6583    4.0268 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8154    4.5950    6.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1528    4.2184    5.4529 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9103    4.6818    4.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1874    5.3061    3.4346 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0130    4.8590    7.5371 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1755    5.0808    2.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9049    3.2347    2.0880 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7537    3.6704    0.8917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1539    1.8728   -2.0593 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3210    1.3828    1.7435 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8400   -0.3717    0.2433 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8479    1.5520   -1.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2465    4.9284    6.0373 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8837    4.2330    7.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9909    5.6260    2.0558 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2044    6.2562    1.3875 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.7399    6.8390    0.1383 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7120    7.2646    2.3049 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1648    5.1861    1.1669 O   0  5  0  0  0  0  0  0  0  0  0  0
   22.1648   14.7802   12.5371 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 11 15  1  0
 15 16  1  0
 12 17  1  0
 16 17  1  0
 19 20  1  0
 20 18  1  0
 21 22  1  0
 22 23  1  0
 23 19  1  0
 22 24  1  0
 23 25  1  0
 18 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 31 30  1  0
 31 32  1  0
 33 29  1  0
 31 28  1  0
 12 34  1  0
  9 35  1  0
  5 36  1  0
  2 37  1  0
 15 38  1  0
  7 39  1  0
  4 40  1  0
 17 18  1  0
 30 41  1  0
 41 42  1  0
 32 43  1  0
 43 44  1  0
 44 45  2  0
 44 46  2  0
 44 47  1  0
M  CHG  2  47  -1  48   1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  41  42
M  SBL   1  1  45
M  SMT   1 OMe
M  SBV   1 45   -6.3358    8.6127
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  6  43  44  45  46  47  48
M  SBL   2  1  47
M  SMT   2 OSO3-Na+
M  SBV   2 47   -7.1528    9.4431
M  END
>  <MOL_ID>
marinedrugs-11-01440-s001-mod

>  <DOI>
10.3390/md11051440

$$$$

File : marinedrugs-11-01409-s004.mol

 21 23  0  0  0  0  0  0  0  0999 V2000
   -1.7862   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 10  1  0
 15 16  2  0
 16  6  1  0
 16 17  1  0
 18  1  1  0
  2 19  1  0
 13 20  1  0
 11 21  2  0
M  END
>  <MOL_ID>
marinedrugs-11-01409-s004

>  <DOI>
10.3390/md11041409

$$$$

File : marinedrugs-11-01409-s004-mod.mol

 21 23  0  0  0  0  0  0  0  0999 V2000
   -0.0168    1.3909    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2039   -0.6927   -0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4055   -0.0021   -0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4035    1.3982   -0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1857    2.1038    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5900   -0.6645   -0.0285 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6762   -0.0707   -0.7411 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8083    1.3820   -0.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6990    2.1022   -0.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0658    2.0206   -0.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1065    3.3985   -0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9609    4.0246    0.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7805    3.3994    0.2926 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1649    4.1899   -1.0390 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1784    3.5766    0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1867    4.2442    1.1808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2010    2.0549    0.0189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1687   -0.6933    0.0094 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0104    5.4844    0.6608 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0829    1.4128   -0.6827 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 10  1  0
 15 16  2  0
 16  6  1  0
 16 17  1  0
 18  1  1  0
  2 19  1  0
 13 20  1  0
 11 21  2  0
M  END
>  <MOL_ID>
marinedrugs-11-01409-s004-mod

>  <DOI>
10.3390/md11041409

$$$$

File : marinedrugs-11-01409-s003.mol

 21 23  0  0  0  0  0  0  0  0999 V2000
   -2.1434   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  5  1  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
  6 15  1  0
 15 16  1  0
 17  1  1  0
 10 18  2  0
 19 15  2  0
 12 20  1  0
  2 21  1  0
M  END
>  <MOL_ID>
marinedrugs-11-01409-s003

>  <DOI>
10.3390/md11041409

$$$$

File : marinedrugs-11-01409-s003-mod.mol

 21 23  0  0  0  0  0  0  0  0999 V2000
   -0.0169    1.3935    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1999   -0.6921   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4085   -0.0012   -0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4037    1.3982   -0.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1846    2.1044    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5800   -0.6735   -0.0395 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690   -0.0493   -0.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8632    1.3304   -0.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6961    2.1108   -0.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9747   -0.8033    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1346   -0.1900    0.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1660    1.1242    0.5916 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2229    1.9783   -0.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1778    3.5774    0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1863    4.2451    1.1805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2003    2.0578    0.0189 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7483    3.3309   -0.0239 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1647    4.1905   -1.0393 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4175   -0.9806    0.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1689   -0.6926    0.0099 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  5  1  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
  6 15  1  0
 15 16  1  0
 17  1  1  0
 10 18  2  0
 19 15  2  0
 12 20  1  0
  2 21  1  0
M  END
>  <MOL_ID>
marinedrugs-11-01409-s003-mod

>  <DOI>
10.3390/md11041409

$$$$

File : marinedrugs-11-01409-s002.mol

 18 19  0  0  0  0  0  0  0  0999 V2000
   -2.8991   -0.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8991   -1.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1846   -1.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4702   -1.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4702   -0.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1846   -0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0412   -0.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7557   -0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3877   -0.5156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6733   -0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1022   -0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1022    0.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3877    1.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6733    0.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8167   -0.5156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8991    0.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7449    1.7531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4593    1.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  7  8  2  0
  8  5  1  0
  9 10  1  0
 10  7  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 10  2  0
 11 15  2  0
 12 16  1  0
 13 17  1  0
 17 18  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  17  18
M  SBL   1  1  18
M  SMT   1 OCH3
M  SBV   1 18   -7.8294    4.8469
M  END
>  <MOL_ID>
marinedrugs-11-01409-s002

>  <DOI>
10.3390/md11041409

$$$$

File : marinedrugs-11-01409-s002-mod.mol

 18 19  0  0  0  0  0  0  0  0999 V2000
    0.0239    1.3704    0.5983 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0438   -0.0134    0.5861 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2412   -0.6944    0.4517 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    0.0024    0.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4130    1.4007    0.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1990    2.0815    0.4764 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6566    3.5006    0.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719    2.1522    0.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0714    3.5810   -0.0383 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9079    4.2475    0.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2401    4.2352   -0.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2736    5.6328   -0.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0875    6.3389   -0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8838    5.6245    0.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2782    3.6047   -0.2760 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5843    6.3640   -0.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0892    7.6935   -0.0118 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434    8.3505   -1.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  7  8  2  0
  8  5  1  0
  9 10  1  0
 10  7  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 10  2  0
 11 15  2  0
 12 16  1  0
 13 17  1  0
 17 18  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  17  18
M  SBL   1  1  18
M  SMT   1 OCH3
M  SBV   1 18   -7.8294    4.8469
M  END
>  <MOL_ID>
marinedrugs-11-01409-s002-mod

>  <DOI>
10.3390/md11041409

$$$$

File : marinedrugs-11-01399-s006.mol

 23 27  0  0  0  0  0  0  0  0999 V2000
   -1.5188    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5188   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8044   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0899   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0899    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8044    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6246   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3390   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3390    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6246    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0899   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8044   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1022   -0.7896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8991   -0.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4825   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1126    0.2208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7680   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7680    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0535    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0535   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4825   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3390    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5188    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  2  0
  4 11  1  1
  3 12  1  1
  2 13  1  1
 13 14  1  0
 14 15  1  0
 14 16  2  0
 17 18  1  0
 18 19  1  0
 19  9  1  0
  8 17  1  0
  8 20  1  1
 17 20  1  1
 17 21  1  0
  9 22  1  6
  1 23  1  1
  6 23  1  1
M  END
>  <MOL_ID>
marinedrugs-11-01399-s006

>  <DOI>
10.3390/md11041399

$$$$

File : marinedrugs-11-01399-s006-mod.mol

 23 27  0  0  0  0  0  0  0  0999 V2000
   -0.1197    1.3287   -0.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0143   -0.1908   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3501   -0.6386   -0.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4846    0.0520    0.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4603    1.5141   -0.1769 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1207    2.2177   -0.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8165   -0.6423   -0.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9157    0.3811    0.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7992    1.6048   -0.8800 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4702    2.2282   -0.6061 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1901   -0.0885    1.6488 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4894   -2.1558   -0.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0806   -0.6629    1.3567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3058   -0.9668    1.8131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4823   -1.4631    3.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2671   -0.8424    1.0918 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4082    0.2157    0.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0265    1.4323   -0.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9396    2.4005   -0.5373 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5144    0.5559    1.3468 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1402   -1.1273    0.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8690    1.1831   -2.2435 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3586    2.0105    1.1425 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  2  0
  4 11  1  0
  3 12  1  0
  2 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 17 18  1  0
 18 19  1  0
 19  9  1  0
  8 17  1  0
  8 20  1  0
 17 20  1  0
 17 21  1  0
  9 22  1  0
  1 23  1  0
  6 23  1  0
M  END
>  <MOL_ID>
marinedrugs-11-01399-s006-mod

>  <DOI>
10.3390/md11041399

$$$$

File : marinedrugs-11-01399-s005.mol

 23 26  0  0  0  0  0  0  0  0999 V2000
   -1.4289    0.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.3724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0123   -0.7182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8092   -0.5047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3926   -1.0881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0227    0.2922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.1026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.5151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0123   -0.7182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8092   -0.5047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3926   -1.0881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2258   -1.5151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2154   -0.9318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  2  0
  4 11  1  1
  3 12  1  1
  2 13  1  1
 13 14  1  0
 14 15  1  0
 14 16  2  0
 17  9  2  0
  1 18  1  1
  6 18  1  1
  8 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
  8 23  1  1
 19 23  1  1
M  END
>  <MOL_ID>
marinedrugs-11-01399-s005

>  <DOI>
10.3390/md11041399

$$$$

File : marinedrugs-11-01399-s005-mod.mol

 23 26  0  0  0  0  0  0  0  0999 V2000
   -0.0186    1.5174    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2506   -0.5653   -0.6359 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5394   -0.0015   -0.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5759    1.4943   -0.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2968    2.2865    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7227   -0.6223   -0.8186 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0207    0.0031   -0.3074 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0123    1.5125   -0.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7137    2.1833   -0.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6432   -0.4277    1.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2558   -2.0833   -0.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0807   -0.4818    1.3707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3088   -0.6981    1.8674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4733   -1.1943    3.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2824   -0.4949    1.1813 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0445    2.1464   -0.3918 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5144    2.1539    1.1818 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3355   -0.7173   -0.5821 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5780    0.1383   -0.8373 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6752   -0.7077   -1.1871 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2766   -2.0454   -1.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7445   -0.6636    0.7193 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  2  0
  4 11  1  0
  3 12  1  0
  2 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 17  9  2  0
  1 18  1  0
  6 18  1  0
  8 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
  8 23  1  0
 19 23  1  0
M  END
>  <MOL_ID>
marinedrugs-11-01399-s005-mod

>  <DOI>
10.3390/md11041399

$$$$

File : marinedrugs-11-01399-s004.mol

 25 28  0  0  0  0  0  0  0  0999 V2000
   -1.5188    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5188   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8044   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0899   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0899    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8044    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6246   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3390   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3390    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6246    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8044    1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0899   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8044   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2333    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1022   -0.9959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8991   -0.7823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4825   -1.3657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1126    0.0146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7680   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7680    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0535    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0535   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4825   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3390    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6246    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  2  0
  4 12  1  1
  3 13  1  1
  1 14  1  1
  6 11  1  6
  2 15  1  1
 15 16  1  0
 16 17  1  0
 16 18  2  0
 19 20  1  0
 20 21  1  0
 21  9  1  0
  8 19  1  0
  8 22  1  1
 19 22  1  1
 19 23  1  0
  9 24  1  6
 24 25  1  0
M  END
>  <MOL_ID>
marinedrugs-11-01399-s004

>  <DOI>
10.3390/md11041399

$$$$

File : marinedrugs-11-01399-s004-mod.mol

 25 28  0  0  0  0  0  0  0  0999 V2000
    0.5344    1.8360    0.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4087    0.3175    0.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6434   -0.3404   -1.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0652   -0.0246   -1.6334 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2606    1.4615   -1.6530 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9566    2.2068   -0.3586 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.7293   -2.9518 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3591    0.1069   -3.7209 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8948    1.5552   -4.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6418    2.1832   -2.6762 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0655    3.9847   -0.6379 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0287   -0.6028   -0.5949 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4709   -1.8554   -1.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2491    2.4405    1.3366 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3941   -0.1720    1.1449 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0204   -0.2397    2.4324 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9897   -0.7379    3.4731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0932    0.0988    2.7568 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2556   -0.2433   -4.8944 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3138    1.0781   -5.7188 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9865    2.1152   -4.7500 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7561   -0.1458   -3.5534 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2140   -1.5782   -5.6408 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6981    1.5490   -4.7904 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2628    2.8478   -5.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  2  0
  4 12  1  0
  3 13  1  0
  1 14  1  0
  6 11  1  0
  2 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 19 20  1  0
 20 21  1  0
 21  9  1  0
  8 19  1  0
  8 22  1  0
 19 22  1  0
 19 23  1  0
  9 24  1  0
 24 25  1  0
M  END
>  <MOL_ID>
marinedrugs-11-01399-s004-mod

>  <DOI>
10.3390/md11041399

$$$$

File : marinedrugs-11-01399-s003.mol

 18 19  0  0  0  0  0  0  0  0999 V2000
   -1.7206    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7206   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0062   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2917   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2917    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0062    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4228   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1373   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1373    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4228    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8517    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8517   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0062    1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2917   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0062   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8517   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4351   -0.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4351    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  2  0
  9 11  2  0
  8 12  2  0
  4 14  1  1
  3 15  1  1
 12 16  1  0
 12 17  1  0
  1 18  1  1
  6 13  1  6
M  END
>  <MOL_ID>
marinedrugs-11-01399-s003

>  <DOI>
10.3390/md11041399

$$$$

File : marinedrugs-11-01399-s003-mod.mol

 18 19  0  0  0  0  0  0  0  0999 V2000
   -0.1971    1.8040   -0.4274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0993    0.2968   -0.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5748   -0.3696   -1.3791 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0091    0.1518   -1.5237 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0050    1.6481   -1.5603 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2136    2.3928   -0.4962 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6616   -0.5165   -2.7216 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8077    0.3166   -3.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4898    1.7493   -3.4903 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6657    2.3877   -2.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8790    2.3489   -4.4751 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0153   -0.1952   -3.4766 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1182    4.1410   -0.9270 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7904   -0.2847   -0.2828 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6030   -1.8850   -1.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2392   -1.6807   -3.3571 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1582    0.7109   -3.8557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9194    2.4180    0.6419 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  2  0
  9 11  2  0
  8 12  2  0
  4 14  1  0
  3 15  1  0
 12 16  1  0
 12 17  1  0
  1 18  1  0
  6 13  1  0
M  END
>  <MOL_ID>
marinedrugs-11-01399-s003-mod

>  <DOI>
10.3390/md11041399

$$$$

File : marinedrugs-11-01399-s002.mol

 20 22  0  0  0  0  0  0  0  0999 V2000
   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  2  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  2  0
  9 11  2  0
  8 12  1  0
  6 13  1  0
  4 14  1  1
  3 15  1  1
  2 16  1  1
 12 17  1  0
 17 18  1  0
 12 19  1  0
  8 20  1  1
 12 20  1  1
M  END
>  <MOL_ID>
marinedrugs-11-01399-s002

>  <DOI>
10.3390/md11041399

$$$$

File : marinedrugs-11-01399-s002-mod.mol

 20 22  0  0  0  0  0  0  0  0999 V2000
   -0.0182    1.4894    0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3103   -0.5787   -0.4960 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5305    0.1215    0.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4092    1.6129   -0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0808    2.2324    0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7884   -0.3714   -0.6493 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9900    0.4145   -0.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8036    1.9110   -0.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4923    2.4230   -0.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7618    2.6565   -0.1809 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3873   -0.1465   -0.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9439    3.9629    0.0267 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6581   -0.2574    1.5514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3720   -2.0596   -0.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2293   -0.4738    1.3316 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5250    0.8490   -0.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7225    0.1372   -0.9119 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5034   -1.4767   -1.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7653   -0.1560    0.9296 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  2  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  2  0
  9 11  2  0
  8 12  1  0
  6 13  1  0
  4 14  1  0
  3 15  1  0
  2 16  1  0
 12 17  1  0
 17 18  1  0
 12 19  1  0
  8 20  1  0
 12 20  1  0
M  END
>  <MOL_ID>
marinedrugs-11-01399-s002-mod

>  <DOI>
10.3390/md11041399

$$$$

File : marinedrugs-11-01399-s001.mol

 19 20  0  0  0  0  0  0  0  0999 V2000
   -0.7388    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7388   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0243   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6901   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6901    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0243    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4046   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1191   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1191    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4046    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8335    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8335   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0243    1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6901   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0243   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4533   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2502   -0.6115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8335   -1.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4637    0.1854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  2  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10  5  2  0
  9 11  2  0
  8 12  1  0
  6 13  1  0
  4 14  1  1
  3 15  1  1
  2 16  1  1
 16 17  1  0
 17 18  1  0
 17 19  2  0
M  END
>  <MOL_ID>
marinedrugs-11-01399-s001

>  <DOI>
10.3390/md11041399

$$$$

File : marinedrugs-11-01399-s001-mod.mol

 19 20  0  0  0  0  0  0  0  0999 V2000
   -0.0947    1.3364   -0.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0178   -0.1583   -0.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3872   -0.6199   -0.5177 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751    0.1375    0.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3157    1.6029   -0.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9536    2.1548   -0.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8331   -0.3825   -0.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8511    0.4037   -0.4124 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6626    1.8654   -0.4919 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3583    2.4009   -0.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6145    2.6013   -0.6824 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0679   -0.1393   -0.6814 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7132    3.8741   -0.0199 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2419   -0.0796    1.7452 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5414   -2.1227   -0.2754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1810   -0.6430    1.3363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4394   -0.9358    1.7001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7230   -1.4440    3.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3448   -0.7918    0.9131 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  2  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10  5  2  0
  9 11  2  0
  8 12  1  0
  6 13  1  0
  4 14  1  0
  3 15  1  0
  2 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
M  END
>  <MOL_ID>
marinedrugs-11-01399-s001-mod

>  <DOI>
10.3390/md11041399

$$$$

File : marinedrugs-11-01351-s001.mol

 55 58  0  0  0  0  0  0  0  0999 V2000
   -5.6875    0.9948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2750    0.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4769    0.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6836    0.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0961    0.9948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8942    0.7857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1400    1.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5525    0.2984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7592    0.5251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9612    0.2984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5486    1.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3419    0.7863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1294    0.4985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1659    0.6004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9125    0.9948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3250    0.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1231    0.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9164    0.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5039    0.9948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7058    0.7857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6308    0.6928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6350   -0.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0475   -0.9778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8456   -0.7687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6389   -0.9778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2264   -0.2634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4283   -0.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2708    0.4114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9344    0.1891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3533   -0.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3067    1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5923    1.9127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9369    0.7994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7585    1.3696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5356   -0.2251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5000    0.2803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0158    0.2421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7302    0.6546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6389   -1.8028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2506   -0.7643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3533   -2.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6279   -0.0738    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3424    1.1637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3424    0.3387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0569   -0.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1724   -0.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7599   -0.9035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9974   -0.1890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2926    1.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4676    1.5009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7051    2.2153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3394   -1.2737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9591   -0.9039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7560   -0.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9695    0.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  7  8  1  0
 11 12  1  0
 12  7  1  0
  4 13  1  0
  8 13  1  0
 11 14  1  0
 18 19  1  0
 19 20  1  0
 20 15  1  0
 14 15  1  0
 18 21  1  0
 25 26  1  0
 26 27  1  0
 27 22  1  0
 21 22  1  0
  1 28  1  0
  2 29  1  0
 29 30  1  0
  6 31  1  0
 31 32  1  0
  7 33  1  0
 12 34  1  0
 17 35  1  0
 16 36  1  0
 27 37  1  0
 37 38  1  0
 25 39  1  0
 23 40  1  0
 39 41  1  0
  4  3  1  1
  1  2  1  1
  3  2  1  1
  8  9  1  1
 11 10  1  1
  9 10  1  1
 15 16  1  1
 16 17  1  1
 18 17  1  1
 22 23  1  1
 23 24  1  1
 25 24  1  1
  3 42  1  0
 42 44  1  0
 43 44  2  0
 44 45  1  0
  9 46  1  0
 46 47  2  0
 46 48  1  0
 20 49  1  0
 49 50  2  0
 49 51  1  0
 24 52  1  0
 52 54  1  0
 53 54  2  0
 54 55  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  42  43  44  45
M  SBL   1  1  45
M  SMT   1 NHAc
M  SBV   1 45   -7.4880    3.9778
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  3  46  47  48
M  SBL   2  1  49
M  SMT   2 CO2H
M  SBV   2 49   -7.7502    3.8268
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  3  49  50  51
M  SBL   3  1  52
M  SMT   3 CO2H
M  SBV   3 52   -7.7502    5.2561
M  STY  1   4 SUP
M  SLB  1   4   4
M  SAL   4  4  52  53  54  55
M  SBL   4  1  55
M  SMT   4 NHAc
M  SBV   4 55   -7.8432    4.0360
M  END
>  <MOL_ID>
marinedrugs-11-01351-s001

>  <DOI>
10.3390/md11041351

$$$$

File : marinedrugs-11-01351-s001-mod.mol

 55 58  0  0  0  0  0  0  0  0999 V2000
   -0.6220    1.0390    1.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3981    1.6528   -0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7073    1.2718   -1.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6199   -0.2535   -1.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0867   -0.7623   -0.3073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5379   -0.4773    0.9460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2039   -2.8071   -0.9759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9713   -2.2198   -1.6701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0480   -2.5201   -3.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2591   -1.9789   -3.7009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4459   -2.5259   -3.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4655   -2.2257   -1.6214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9377   -0.8056   -1.4676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4670   -3.9401   -3.3260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5649   -4.3286   -4.6977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8688   -5.6782   -4.8985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5959   -6.7432   -4.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0692   -6.7820   -4.4864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6482   -5.4883   -4.3038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0393   -4.4606   -5.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1676   -7.1584   -5.8614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4949   -7.4786   -6.2828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8073   -8.9355   -5.9277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2019   -9.2899   -6.4531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2498   -9.0365   -7.9621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9197   -7.6712   -8.2253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6088   -7.2952   -7.7984 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6962    1.5892    1.1791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7364    1.1518   -0.0307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6519    1.9378    0.7349 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2874   -1.0913    2.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2699   -2.5155    1.9629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2034   -4.2286   -1.1229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6222   -2.8213   -1.0304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9997   -8.0203   -4.3078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9097   -6.0362   -6.2813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3570   -5.8288   -8.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3732   -5.6747   -9.5758 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5644   -9.3115   -8.4500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8368   -9.7933   -6.5315 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6645   -9.3244   -9.8754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4824    1.7911   -2.4723 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3109    1.8173   -3.7782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8762    2.0312   -3.6518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6734    2.5653   -4.8138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8686   -1.8945   -3.8683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0422   -1.0063   -4.6688 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3749   -2.3239   -3.6015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7446   -3.1526   -4.8374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5913   -3.0777   -3.9787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4322   -2.0709   -5.5681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4817  -10.7026   -6.1847 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6708  -10.3428   -6.2051 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7559  -11.1288   -6.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0438  -12.5821   -5.8025 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  7  8  1  0
 11 12  1  0
 12  7  1  0
  4 13  1  0
  8 13  1  0
 11 14  1  0
 18 19  1  0
 19 20  1  0
 20 15  1  0
 14 15  1  0
 18 21  1  0
 25 26  1  0
 26 27  1  0
 27 22  1  0
 21 22  1  0
  1 28  1  0
  2 29  1  0
 29 30  1  0
  6 31  1  0
 31 32  1  0
  7 33  1  0
 12 34  1  0
 17 35  1  0
 16 36  1  0
 27 37  1  0
 37 38  1  0
 25 39  1  0
 23 40  1  0
 39 41  1  0
  4  3  1  0
  1  2  1  0
  3  2  1  0
  8  9  1  0
 11 10  1  0
  9 10  1  0
 15 16  1  0
 16 17  1  0
 18 17  1  0
 22 23  1  0
 23 24  1  0
 25 24  1  0
  3 42  1  0
 42 44  1  0
 43 44  2  0
 44 45  1  0
  9 46  1  0
 46 47  2  0
 46 48  1  0
 20 49  1  0
 49 50  2  0
 49 51  1  0
 24 52  1  0
 52 54  1  0
 53 54  2  0
 54 55  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  42  43  44  45
M  SBL   1  1  45
M  SMT   1 NHAc
M  SBV   1 45   -7.4880    3.9778
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  3  46  47  48
M  SBL   2  1  49
M  SMT   2 CO2H
M  SBV   2 49   -7.7502    3.8268
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  3  49  50  51
M  SBL   3  1  52
M  SMT   3 CO2H
M  SBV   3 52   -7.7502    5.2561
M  STY  1   4 SUP
M  SLB  1   4   4
M  SAL   4  4  52  53  54  55
M  SBL   4  1  55
M  SMT   4 NHAc
M  SBV   4 55   -7.8432    4.0360
M  END
>  <MOL_ID>
marinedrugs-11-01351-s001-mod

>  <DOI>
10.3390/md11041351

$$$$

File : marinedrugs-11-01336-s006.mol

 27 29  0  0  0  0  0  0  0  0999 V2000
   -0.1332    0.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7536    0.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0714   -0.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7536   -0.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1661   -0.0714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6547    1.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7858   -1.1983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4945    1.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1957    1.4887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6182   -0.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3401   -1.2338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9795   -0.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9382    0.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4639    0.1481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6389    0.1481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8682    2.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1422    1.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9911   -0.0714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4681   -1.1983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2650   -0.9848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9795   -1.3973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7858   -2.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5745    0.5120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6348   -0.6340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3493    0.6035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3493   -0.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0638   -0.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  4  1  0
  4  5  1  0
  5  2  1  0
  1  6  1  0
  3  7  1  0
  6  8  1  0
  8  9  1  0
  7 10  2  0
 10 11  1  0
 11 12  1  0
  9 13  1  0
 13 14  2  0
 12 14  1  0
 14 15  1  0
  6 16  1  6
  6 17  1  1
  1 17  1  1
  5 18  1  6
  4 19  1  1
 19 20  1  0
 18 20  1  0
 20 21  2  0
  7 22  1  0
 18 23  2  0
  3 24  1  6
 24 26  1  0
 25 26  2  0
 26 27  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  24  25  26  27
M  SBL   1  1  26
M  SMT   1 OAc
M  SBV   1 26   -7.7917    4.8168
M  END
>  <MOL_ID>
marinedrugs-11-01336-s006

>  <DOI>
10.3390/md11041336

$$$$

File : marinedrugs-11-01336-s006-mod.mol

 27 29  0  0  0  0  0  0  0  0999 V2000
    0.1928    1.7132    0.8193 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3299    0.2162    1.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3688   -1.6785   -2.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1571   -1.6215   -0.6125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6234   -0.5720    0.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4795    2.5142    0.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0338   -0.4365   -2.7966 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4371    3.6833   -0.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8026    3.8243   -1.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9885   -0.4922   -3.6930 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3824    0.7440   -4.4571 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7159    1.2760   -3.9303 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0607    2.6105   -1.9138 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4652    2.4918   -3.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5282    3.5702   -3.5535 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8071    1.7579    0.6825 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7016    2.6216    1.7990 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5650   -1.4073    1.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0920   -2.9002    0.0406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0995   -2.7951    0.9189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5708   -3.7339    1.5303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6635    0.8707   -2.5204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5962   -0.9720    1.7735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8171   -1.7792   -2.0247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7189   -2.9068   -3.9227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3981   -2.4337   -3.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8974   -2.5784   -3.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  4  1  0
  4  5  1  0
  5  2  1  0
  1  6  1  0
  3  7  1  0
  6  8  1  0
  8  9  1  0
  7 10  2  0
 10 11  1  0
 11 12  1  0
  9 13  1  0
 13 14  2  0
 12 14  1  0
 14 15  1  0
  6 16  1  0
  6 17  1  0
  1 17  1  0
  5 18  1  0
  4 19  1  0
 19 20  1  0
 18 20  1  0
 20 21  2  0
  7 22  1  0
 18 23  2  0
  3 24  1  0
 24 26  1  0
 25 26  2  0
 26 27  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  24  25  26  27
M  SBL   1  1  26
M  SMT   1 OAc
M  SBV   1 26   -7.7917    4.8168
M  END
>  <MOL_ID>
marinedrugs-11-01336-s006-mod

>  <DOI>
10.3390/md11041336

$$$$

File : marinedrugs-11-01336-s005.mol

 24 26  0  0  0  0  0  0  0  0999 V2000
   -0.0780    0.6356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8089    0.6356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0161   -0.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8089   -0.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2214   -0.1407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5995    1.1571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7306   -1.2677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4393    0.9450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1405    1.4194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5630   -0.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2849   -1.3031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9243   -0.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8830    0.6769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4086    0.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5836    0.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5995    1.9821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4286   -0.1407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3181   -1.9821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0872    0.0117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2098    0.8822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4197    1.2679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4997   -0.7028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9243    1.2947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3155   -1.7362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  4  1  0
  4  5  1  0
  5  2  1  0
  1  6  2  0
  3  7  1  0
  6  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
  9 13  1  0
 13 14  2  0
 12 14  1  0
 14 15  1  0
  6 16  1  0
  3 17  2  0
  7 18  1  0
 19 20  1  0
 20 21  1  0
  2 21  1  6
  5 19  1  6
 19 22  2  0
 20 23  2  0
 10 24  1  6
  7 24  1  6
M  END
>  <MOL_ID>
marinedrugs-11-01336-s005

>  <DOI>
10.3390/md11041336

$$$$

File : marinedrugs-11-01336-s005-mod.mol

 24 26  0  0  0  0  0  0  0  0999 V2000
   -0.0129    1.5080    0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0086   -0.0004   -0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1121    1.0768    2.5666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9866    0.5695    1.4516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2532   -0.5255    0.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0973    2.2019    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7060    1.9283    3.6596 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0286    3.7088    0.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6883    4.2077    1.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8201    3.4501    3.3983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6045    4.3737    4.5770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4831    5.3804    4.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6142    4.9131    2.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6042    4.7319    3.4525 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6911    3.8901    4.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4306    1.5273   -0.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0636    0.8017    2.5858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4118    1.4767    5.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0975   -1.0871   -0.4583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2355   -1.0568   -1.6357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0355   -0.4973   -1.3788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3558   -1.5152   -0.3927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5620   -1.4875   -2.7243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9389    2.5730    3.4228 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  4  1  0
  4  5  1  0
  5  2  1  0
  1  6  2  0
  3  7  1  0
  6  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
  9 13  1  0
 13 14  2  0
 12 14  1  0
 14 15  1  0
  6 16  1  0
  3 17  2  0
  7 18  1  0
 19 20  1  0
 20 21  1  0
  2 21  1  0
  5 19  1  0
 19 22  2  0
 20 23  2  0
 10 24  1  0
  7 24  1  0
M  END
>  <MOL_ID>
marinedrugs-11-01336-s005-mod

>  <DOI>
10.3390/md11041336

$$$$

File : marinedrugs-11-01336-s004.mol

 23 24  0  0  0  0  0  0  0  0999 V2000
    0.2858    0.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0796   -0.6048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9046   -0.4604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4007    1.1336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5318   -1.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2404    0.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9417    1.3959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3642   -0.9554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0861   -1.3266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7254   -0.6873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6842    0.6534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2098    0.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3848    0.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5318   -2.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0118    1.8481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3171    0.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4096    0.2821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6983    1.5328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5233    1.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9004    0.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7254    0.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1067    2.1162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9840    1.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  1  4  1  0
  2  5  1  0
  4  6  1  0
  6  7  1  0
  5  8  2  0
  8  9  1  0
  9 10  1  0
  7 11  1  0
 11 12  2  0
 10 12  1  0
 12 13  1  0
  5 14  1  0
  4 15  1  6
  3 16  1  0
  1 17  1  0
 17 16  1  0
 18 19  1  0
 16 20  1  6
 20 19  1  0
 20 21  2  0
 19 22  2  0
  4 23  1  1
  1 18  1  6
M  END
>  <MOL_ID>
marinedrugs-11-01336-s004

>  <DOI>
10.3390/md11041336

$$$$

File : marinedrugs-11-01336-s004-mod.mol

 23 24  0  0  0  0  0  0  0  0999 V2000
   -0.0055    1.5245    0.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2389    1.2511   -1.9891 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7563    0.9597   -1.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0206   -0.0349   -1.8514 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7532   -0.5425    1.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2718   -1.9600    0.9519 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8818   -0.7503   -0.7656 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6094   -2.0520   -0.5700 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0199   -2.7890    0.6371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7727   -1.9571    1.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5184   -2.8716    0.4961 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9107   -4.0109   -0.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9456   -0.4651   -2.9580 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5774   -0.4835   -1.2107 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0345    2.2503   -1.3536 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3791    2.1277    0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8619    2.0186   -1.0263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3897    2.5110   -2.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0497    2.6404   -2.4202 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4774    3.1112   -3.5946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1717    2.8631   -3.0325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4553   -0.4935    0.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  1  4  1  0
  2  5  1  0
  4  6  1  0
  6  7  1  0
  5  8  2  0
  8  9  1  0
  9 10  1  0
  7 11  1  0
 11 12  2  0
 10 12  1  0
 12 13  1  0
  5 14  1  0
  4 15  1  0
  3 16  1  0
  1 17  1  0
 17 16  1  0
 18 19  1  0
 16 20  1  0
 20 19  1  0
 20 21  2  0
 19 22  2  0
  4 23  1  0
  1 18  1  0
M  END
>  <MOL_ID>
marinedrugs-11-01336-s004-mod

>  <DOI>
10.3390/md11041336

$$$$

File : marinedrugs-11-01336-s003.mol

 23 24  0  0  0  0  0  0  0  0999 V2000
    0.2858    0.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0796   -0.6048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9046   -0.4604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4007    1.1336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5318   -1.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2404    0.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9417    1.3959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3642   -0.9554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0861   -1.3266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7254   -0.6873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6842    0.6534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2098    0.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3848    0.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5318   -2.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9840    1.7170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0118    1.8481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3171    0.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4096    0.2821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6983    1.5328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5233    1.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9004    0.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7254    0.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1067    2.1162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  1  4  1  0
  2  5  1  0
  4  6  1  0
  6  7  1  0
  5  8  2  0
  8  9  1  0
  9 10  1  0
  7 11  1  0
 11 12  2  0
 10 12  1  0
 12 13  1  0
  5 14  1  0
  4 15  1  1
  4 16  1  6
  3 17  1  0
  1 18  1  0
 18 17  1  0
  1 19  1  1
 19 20  1  0
 17 21  1  6
 21 20  1  0
 21 22  2  0
 20 23  2  0
M  END
>  <MOL_ID>
marinedrugs-11-01336-s003

>  <DOI>
10.3390/md11041336

$$$$

File : marinedrugs-11-01336-s003-mod.mol

 23 24  0  0  0  0  0  0  0  0999 V2000
    0.0892    1.6326   -0.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1331    4.1311   -2.8197 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9740    3.9506   -1.8373 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0883    0.1110   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7823    3.4875   -4.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0904   -0.5055   -0.9784 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3419   -1.0721   -2.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2982    2.3265   -4.4555 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9486    1.6839   -5.7732 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6773    0.1936   -5.5576 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1785   -0.8892   -3.4266 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8409    0.0099   -4.3175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3840    0.8612   -4.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8386    4.1797   -5.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4592   -0.2265    1.3378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3115   -0.4322   -0.2942 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5290    3.6492   -0.4443 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5318    2.1352   -0.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6209    2.2333    0.9451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3777    3.5084    1.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6570    4.2997    0.6014 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8259    5.5832    0.9096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0326    4.0241    2.1613 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  1  4  1  0
  2  5  1  0
  4  6  1  0
  6  7  1  0
  5  8  2  0
  8  9  1  0
  9 10  1  0
  7 11  1  0
 11 12  2  0
 10 12  1  0
 12 13  1  0
  5 14  1  0
  4 15  1  0
  4 16  1  0
  3 17  1  0
  1 18  1  0
 18 17  1  0
  1 19  1  0
 19 20  1  0
 17 21  1  0
 21 20  1  0
 21 22  2  0
 20 23  2  0
M  END
>  <MOL_ID>
marinedrugs-11-01336-s003-mod

>  <DOI>
10.3390/md11041336

$$$$

File : marinedrugs-11-01336-s002.mol

 28 29  0  0  0  0  0  0  0  0999 V2000
   -0.1819    0.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6431    0.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1819   -1.2235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6431   -1.2235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0556   -0.5090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7652    0.7888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8964   -1.6360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6050    0.5767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3063    1.0511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7288   -1.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4506   -1.6714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0900   -1.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0488    0.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5744   -0.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7494   -0.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6050    1.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8964   -2.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8806   -0.5090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3576   -1.6360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2931   -1.2235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2931    0.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0900   -1.4370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8905    1.8142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3195    1.8142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0570    1.0807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4372    1.4506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6403    1.6641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4268    2.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  4  1  0
  4  5  1  0
  5  2  1  0
  1  6  1  0
  3  7  2  0
  6  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
  9 13  1  0
 13 14  1  0
 12 14  2  0
 14 15  1  0
  8 16  1  1
  7 17  1  0
  5 18  1  6
  4 19  1  6
 18 20  1  0
 19 20  1  0
 18 21  2  0
 20 22  2  0
 16 23  1  0
 16 24  2  0
  6 25  1  1
 25 27  1  0
 26 27  2  0
 27 28  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  25  26  27  28
M  SBL   1  1  26
M  SMT   1 OAc
M  SBV   1 26   -8.1255    5.7155
M  END
>  <MOL_ID>
marinedrugs-11-01336-s002

>  <DOI>
10.3390/md11041336

$$$$

File : marinedrugs-11-01336-s002-mod.mol

 28 29  0  0  0  0  0  0  0  0999 V2000
   -0.2111    1.1561    0.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4442   -0.3530    0.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7098    0.6993   -0.5971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8727   -0.0143    0.7213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5729   -0.7541    1.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2874    1.4338    0.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2741    1.8653   -0.7883 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7723    2.2191   -0.8577 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9107    3.6987   -0.4902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1131    2.5702   -2.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6542    4.0089   -1.8704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1802    4.1196   -2.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1297    4.5462   -1.4967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3451    4.4366   -1.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8586    4.6914    0.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7760    2.0710   -1.9786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0833    2.5027    0.3118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9256   -2.2187    0.9091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9017   -1.0338    0.6001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3724   -2.2637    0.6584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0923   -3.2546    0.9713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0101   -3.2890    0.5203 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1922    1.4282   -3.2766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3558    2.4673   -1.8367 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5298    2.2104    1.5657 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7641    0.3176    2.6819 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7628    1.5258    2.6965 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0227    2.2640    3.9843 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  4  1  0
  4  5  1  0
  5  2  1  0
  1  6  1  0
  3  7  2  0
  6  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
  9 13  1  0
 13 14  1  0
 12 14  2  0
 14 15  1  0
  8 16  1  0
  7 17  1  0
  5 18  1  0
  4 19  1  0
 18 20  1  0
 19 20  1  0
 18 21  2  0
 20 22  2  0
 16 23  1  0
 16 24  2  0
  6 25  1  0
 25 27  1  0
 26 27  2  0
 27 28  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  25  26  27  28
M  SBL   1  1  26
M  SMT   1 OAc
M  SBV   1 26   -8.1255    5.7155
M  END
>  <MOL_ID>
marinedrugs-11-01336-s002-mod

>  <DOI>
10.3390/md11041336

$$$$

File : marinedrugs-11-01336-s001.mol

 25 26  0  0  0  0  0  0  0  0999 V2000
   -0.1819    0.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6431    0.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1819   -0.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6431   -0.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0556   -0.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7652    1.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8964   -1.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6050    0.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3063    1.3745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7288   -0.9768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4506   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0900   -0.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0488    0.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5744    0.0338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7494    0.0338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6050    1.7251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5517    1.9091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8964   -2.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8806   -0.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3576   -1.3126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2931   -0.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2931    0.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0900   -1.1136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8905    2.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3195    2.1376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  4  1  0
  4  5  1  0
  5  2  1  0
  1  6  1  0
  3  7  2  0
  6  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
  9 13  1  0
 13 14  1  0
 12 14  2  0
 14 15  1  0
  8 16  1  1
  6 17  1  1
  7 18  1  0
  5 19  1  6
  4 20  1  6
 19 21  1  0
 20 21  1  0
 19 22  2  0
 21 23  2  0
 16 24  1  0
 16 25  2  0
M  END
>  <MOL_ID>
marinedrugs-11-01336-s001

>  <DOI>
10.3390/md11041336

$$$$

File : marinedrugs-11-01336-s001-mod.mol

 25 26  0  0  0  0  0  0  0  0999 V2000
   -0.2110    1.1560    0.2289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4441   -0.3531    0.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7097    0.6992   -0.5971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8726   -0.0144    0.7214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5728   -0.7542    1.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2874    1.4338    0.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2740    1.8651   -0.7882 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7723    2.2192   -0.8577 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9107    3.6987   -0.4903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1131    2.5701   -2.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6542    4.0087   -1.8704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1803    4.1195   -2.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1296    4.5462   -1.4967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3451    4.4366   -1.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8587    4.6913    0.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7760    2.0709   -1.9786 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5260    2.1981    1.5467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0833    2.5025    0.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9254   -2.2188    0.9092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9016   -1.0340    0.6002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3722   -2.2638    0.6585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0921   -3.2546    0.9714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0099   -3.2891    0.5205 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1922    1.4281   -3.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3558    2.4673   -1.8367 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  4  1  0
  4  5  1  0
  5  2  1  0
  1  6  1  0
  3  7  2  0
  6  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
  9 13  1  0
 13 14  1  0
 12 14  2  0
 14 15  1  0
  8 16  1  0
  6 17  1  0
  7 18  1  0
  5 19  1  0
  4 20  1  0
 19 21  1  0
 20 21  1  0
 19 22  2  0
 21 23  2  0
 16 24  1  0
 16 25  2  0
M  END
>  <MOL_ID>
marinedrugs-11-01336-s001-mod

>  <DOI>
10.3390/md11041336

$$$$

File : marinedrugs-11-01304-s001.mol

 42 42  0  0  0  0  0  0  0  0999 V2000
   -7.5972   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1847   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3866   -1.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5934   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0058   -0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8040   -0.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5972    0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3285   -0.2562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6141    0.1563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9816   -1.0240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8032   -1.6118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8789   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1644   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4500   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7355   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0210   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3065   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5921   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1224   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8369   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5513   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2658   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9803   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6948   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4092   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1237   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8382   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5526   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2671   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9816   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7355   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4500    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0210    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4500    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1644    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7355    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0210    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3065    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5921    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1224    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8369    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7355    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  1  7  1  0
  6  8  1  0
  8  9  1  0
  2 10  1  0
  3 11  1  0
  4 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 15 31  1  1
 14 32  1  6
 16 33  1  6
 32 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 36 42  1  6
  4  3  1  1
  3  2  1  1
  2  1  1  1
M  STY  1   1 SRU
M  SLB  1   1   1
M  SCN  1   1 HT
M  SAL   1  1  39
M  SBL   1  2  37  36
M  SMT   1 18
M  SDI   1  4   -0.2348    1.4438   -0.2348    0.6188
M  SDI   1  4   -0.9493    0.6188   -0.9493    1.4438
M  SBT  1   1   1
M  END
>  <MOL_ID>
marinedrugs-11-01304-s001

>  <DOI>
10.3390/md11041304

$$$$

File : marinedrugs-11-01304-s001-mod.mol

 42 42  0  0  0  0  0  0  0  0999 V2000
    0.0537    1.3139    0.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7038    1.9121   -0.9388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0460    1.4395   -2.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0337   -0.0911   -2.2682 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6591   -0.5828   -1.1191 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0621   -0.2118    0.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3974    1.8002    0.2545 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8683   -0.8142    1.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7806   -2.2395    1.2264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6537    3.3386   -0.8688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7879    1.9326   -3.3562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3769   -0.5787   -2.2596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4812   -1.9972   -2.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9558   -2.4047   -2.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6107   -1.8796   -1.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0466   -2.4006   -1.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7016   -1.8755    0.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0713   -2.4858    0.4214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3856   -3.1280    1.5190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7553   -3.7383    1.6690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6175   -5.2262    1.9973 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0081   -5.8458    2.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8703   -7.3338    2.4780 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2609   -7.9534    2.6303 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1231   -9.4414    2.9586 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5138  -10.0610    3.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3760  -11.5490    3.4392 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7666  -12.1685    3.5915 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6288  -13.6565    3.9198 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0194  -14.2761    4.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8692   -2.3315    0.0385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6370   -1.8368   -3.5416 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7881   -1.9487   -2.1427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6086   -2.4873   -4.7217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0191   -3.5428   -4.8183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3094   -1.9031   -5.9211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6328   -0.5893   -6.3173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4184    0.0662   -7.4548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7418    1.3800   -7.8510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5275    2.0355   -8.9886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8509    3.3493   -9.3848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2360   -2.8243   -7.0111 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  1  7  1  0
  6  8  1  0
  8  9  1  0
  2 10  1  0
  3 11  1  0
  4 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 15 31  1  0
 14 32  1  0
 16 33  1  0
 32 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 36 42  1  0
  4  3  1  0
  3  2  1  0
  2  1  1  0
M  STY  1   1 SRU
M  SLB  1   1   1
M  SCN  1   1 HT
M  SAL   1  1  39
M  SBL   1  2  37  36
M  SMT   1 18
M  SDI   1  4   -0.2348    1.4438   -0.2348    0.6188
M  SDI   1  4   -0.9493    0.6188   -0.9493    1.4438
M  SBT  1   1   1
M  END
>  <MOL_ID>
marinedrugs-11-01304-s001-mod

>  <DOI>
10.3390/md11041304

$$$$

File : marinedrugs-11-01288-s001.mol

 74 76  0  0  0  0  0  0  0  0999 V2000
    4.0317   -2.2588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7461   -1.8463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3172   -1.8463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6027   -2.2588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6027   -3.0838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8882   -1.8463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1738   -2.2588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1738   -3.0838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8882   -3.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4593   -1.8463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4593   -1.0213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6609   -2.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6609   -3.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9471   -3.5162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2319   -3.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2319   -2.2780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2442   -1.6946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2442   -0.8696    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9587   -0.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6732   -0.8696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9587   -2.1071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9587    0.3679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6732    0.7804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3876    0.3679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3876   -0.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1021    0.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8166    0.3679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8166   -0.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1021   -0.8696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9471   -4.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7461   -1.0213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3172   -1.0213    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0317   -0.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0317    0.2162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8567   -0.6088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3172    0.6287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6027    0.2162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3172    1.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6027    1.8662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8882    1.4537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6027    2.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8882    3.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1738    2.6912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1738    1.8662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4593    3.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2552    2.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2552    1.8662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4593    1.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6841    2.6912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6841    1.8662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9696    1.4537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3986    3.1037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1130    2.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1130    1.8662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3986    1.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1021   -1.6946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3753    0.9512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8275    3.1037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4593    0.6287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0317    1.8662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4593    3.9287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2552    4.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1738    4.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8166   -3.7018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1021   -3.2893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1021   -2.4643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3877   -3.7018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8287   -2.6911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5432   -3.1036    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9557   -2.3891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1307   -3.8181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2577   -3.5161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8881   -2.6700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4775   -3.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  1  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
  7  6  1  1
 10 11  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 12 16  1  0
 10 16  1  0
 12 17  1  1
 17 18  1  0
 19 20  1  0
 21 17  2  0
 19 22  1  0
 22 23  2  0
 24 25  2  0
 25 20  1  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 25  1  0
 19 18  1  1
 14 30  1  1
  2 31  2  0
  3 32  1  6
 33 32  1  0
 33 34  1  0
 33 35  2  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  2  0
 41 42  1  0
 43 44  2  0
 44 40  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 44  1  0
 49 50  2  0
 50 51  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 50  1  0
 29 56  1  0
 22 57  1  0
 55 57  1  1
 53 58  1  0
 47 51  1  6
 48 59  1  6
 38 60  2  0
 45 61  1  0
 61 62  1  0
 61 63  1  0
  2 64  1  0
 64 65  1  0
 65 66  2  0
 65 67  1  0
  1 68  1  1
 68 69  1  0
 69 70  2  0
 69 71  2  0
 69 72  1  0
 73 74  1  0
  8 73  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  64  65  66  67
M  SBL   1  1  66
M  SMT   1 NHCONH2
M  SBV   1 66   -5.7172    4.4114
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  5  68  69  70  71  72
M  SBL   2  1  70
M  SMT   2 OSO3H
M  SBV   2 70   -7.9907    5.8346
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  2  73  74
M  SBL   3  1  76
M  SMT   3 OMe
M  SBV   3 76   -6.0734    6.6807
M  END
>  <MOL_ID>
marinedrugs-11-01288-s001

>  <DOI>
10.3390/md11041288

$$$$

File : marinedrugs-11-01288-s001-mod.mol

 74 76  0  0  0  0  0  0  0  0999 V2000
   -4.9658    2.8780   -1.9668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2597    4.2146   -2.5978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6035    2.3751   -2.4486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5144    3.1240   -1.7268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4592    3.3674   -2.2730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7467    3.5229   -0.4396 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6145    4.1904    0.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3849    4.1658   -0.6705 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7528    4.9486   -0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9945    5.6174    0.5353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7396    6.2135   -0.2133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7270    7.6381    1.9833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3495    7.8222    3.4569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7153    6.4972    3.9058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6635    5.6105    2.6549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5070    6.2336    1.6328 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8607    8.5150    1.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4532    9.5010    0.3785 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5491   10.2706   -0.5062 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5654    9.3585   -1.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3397    8.3478    1.0715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3535   10.7964   -1.6670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5583   10.9029   -1.5772 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6938    9.7494   -3.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4874   10.1483   -1.9158 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5393   10.4740   -4.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1800   11.5989   -3.5570 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9769   12.0020   -2.2511 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1293   11.2769   -1.4266 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6982    6.7424    4.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1515    4.3173   -3.4127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4986    2.5770   -3.8910 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4038    2.1926   -4.5719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4072    2.2096   -6.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4129    1.8323   -3.9724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6601    3.3827   -6.5657 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2383    3.3008   -6.9093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3586    4.5473   -6.6822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6745    5.7299   -7.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3858    6.9499   -7.3474 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4026    5.6508   -7.6383 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6104    6.6420   -7.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5515    7.8192   -8.2931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6891    7.9826   -7.9054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2551   12.5561   -8.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2916   11.5366   -8.5335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4126   10.4124   -7.5028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3547    9.3290   -8.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0793   10.7696   -5.3560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0814   11.0925   -5.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9720   10.9516   -6.2432 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5426   13.0123   -1.8464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0963   13.7552   -2.6948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4938   13.1861   -3.9534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5699   11.6586   -3.9098 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9275   11.6716   -0.1419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7175   11.1514   -2.8166 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1392   15.0898   -2.5119 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6517    9.5859   -9.4068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5215    4.6108   -6.3329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1341   13.6803   -9.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8081   14.7616   -8.5547 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4251   13.1156  -10.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5311    5.2958   -2.2563 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7231    6.4669   -2.8952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4843    6.5257   -3.8408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0708    7.5729   -2.4854 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9786    1.9418   -2.3406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3768    0.9833   -1.2274 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2570    0.0330   -1.8119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1754    0.6222   -0.5599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2039    1.7755   -0.2251 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0261    2.8132   -0.8794 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9494    2.6462   -1.9572 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  1  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
  7  6  1  0
 10 11  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 12 16  1  0
 10 16  1  0
 12 17  1  0
 17 18  1  0
 19 20  1  0
 21 17  2  0
 19 22  1  0
 22 23  2  0
 24 25  2  0
 25 20  1  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 25  1  0
 19 18  1  0
 14 30  1  0
  2 31  2  0
  3 32  1  0
 33 32  1  0
 33 34  1  0
 33 35  2  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  2  0
 41 42  1  0
 43 44  2  0
 44 40  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 44  1  0
 49 50  2  0
 50 51  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 50  1  0
 29 56  1  0
 22 57  1  0
 55 57  1  0
 53 58  1  0
 47 51  1  0
 48 59  1  0
 38 60  2  0
 45 61  1  0
 61 62  1  0
 61 63  1  0
  2 64  1  0
 64 65  1  0
 65 66  2  0
 65 67  1  0
  1 68  1  0
 68 69  1  0
 69 70  2  0
 69 71  2  0
 69 72  1  0
 73 74  1  0
  8 73  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  64  65  66  67
M  SBL   1  1  66
M  SMT   1 NHCONH2
M  SBV   1 66   -5.7172    4.4114
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  5  68  69  70  71  72
M  SBL   2  1  70
M  SMT   2 OSO3H
M  SBV   2 70   -7.9907    5.8346
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  2  73  74
M  SBL   3  1  76
M  SMT   3 OMe
M  SBV   3 76   -6.0734    6.6807
M  END
>  <MOL_ID>
marinedrugs-11-01288-s001-mod

>  <DOI>
10.3390/md11041288

$$$$

File : marinedrugs-11-01271-s003.mol

 54 58  0  0  0  0  0  0  0  0999 V2000
   -1.4680   -2.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4680   -3.0113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7536   -3.4238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0391   -3.0113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0391   -2.1862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6754   -3.4238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3898   -3.0113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3898   -2.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6754   -1.7737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1043   -1.7737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1043   -0.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3898   -0.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6754   -0.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001    1.7737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001    0.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8146    0.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5290    0.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5290    1.7737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8146    2.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856    0.5363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8188   -0.5363    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8146   -0.2888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3259    0.7352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1215   -0.7352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7536   -4.2488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6754   -4.2488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3898   -4.6612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1825   -1.7737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1825   -0.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8970   -0.5362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6114   -0.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6114   -1.7737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8970   -2.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3259   -0.5363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3259   -2.1862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8146    3.0113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001    3.4238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856    3.0113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856    2.1862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6711    3.4238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0433    3.0113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7578    3.4238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4723    3.0113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4723    2.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001    4.2488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1867    3.4238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9012    3.0113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9012    2.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1867    1.7737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3137    1.4718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1867    0.9487    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6157    3.4238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6711    4.2488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8146    4.6612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  9  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 14  2  0
 15 20  1  0
 12 20  1  0
 11 21  1  0
 16 22  1  0
 17 23  1  0
 13 24  1  0
  3 25  1  0
  6 26  2  0
 26 27  1  0
  1 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 28  2  0
 31 34  1  0
 32 35  1  0
 19 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 37 45  2  0
 43 46  2  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 44  2  0
 48 50  1  0
 50 30  1  0
 49 51  1  0
 47 52  1  0
 40 53  1  0
 45 54  1  0
M  END
>  <MOL_ID>
marinedrugs-11-01271-s003

>  <DOI>
10.3390/md11041271

$$$$

File : marinedrugs-11-01271-s003-mod.mol

 54 58  0  0  0  0  0  0  0  0999 V2000
   -0.0187    1.5266    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3905   -0.4953   -0.0992 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7355   -1.0232   -1.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9394   -1.0216   -2.2305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0819   -1.5950   -1.4951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5193   -2.0745   -2.8520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9568   -3.4434   -3.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5846   -4.2720   -2.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8082   -3.8636   -4.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3262   -5.1288   -4.7185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9984   -5.9822   -3.6765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1035   -5.5379   -2.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6793   -7.4922   -4.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6412   -7.6461   -4.7151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9245   -8.2627   -5.9349 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1069   -8.7301   -6.7319 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4177   -8.5933   -6.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6998   -7.9886   -5.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6489   -7.2646   -3.9050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2051   -5.4528   -5.7417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2145   -8.4050   -6.3407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1128   -9.2016   -7.6783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8073   -6.1844   -1.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0138   -0.4463    0.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8876   -1.6847   -0.4882 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1810   -2.2337   -0.6631 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3984    2.0440   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4490    1.1970    0.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7501    1.6757    0.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9939    3.0113   -0.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9371    3.8526   -0.3308 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6420    3.3671   -0.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2676    3.4877   -0.0345 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1238    4.8877   -0.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1250   -7.9107   -4.6270 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5431   -6.4669   -4.5128 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5992   -6.0922   -3.5527 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0945   -6.9301   -2.8247 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0117   -4.7977   -3.4929 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0546   -4.5002   -2.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7112   -3.1620   -2.8219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1654   -2.0944   -1.9097 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6109   -2.4358   -0.6911 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9817   -5.5652   -5.2496 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2183   -0.7719   -2.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7278    0.2208   -1.4809 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1909   -0.1141   -0.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1188   -1.4460    0.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7790    0.8542    0.6055 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6779   -1.7075    1.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7635    1.2531   -1.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6435   -4.1124   -4.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9693   -5.9318   -6.1691 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  9  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 14  2  0
 15 20  1  0
 12 20  1  0
 11 21  1  0
 16 22  1  0
 17 23  1  0
 13 24  1  0
  3 25  1  0
  6 26  2  0
 26 27  1  0
  1 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 28  2  0
 31 34  1  0
 32 35  1  0
 19 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 37 45  2  0
 43 46  2  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 44  2  0
 48 50  1  0
 50 30  1  0
 49 51  1  0
 47 52  1  0
 40 53  1  0
 45 54  1  0
M  END
>  <MOL_ID>
marinedrugs-11-01271-s003-mod

>  <DOI>
10.3390/md11041271

$$$$

File : marinedrugs-11-01271-s002.mol

 40 43  0  0  0  0  0  0  0  0999 V2000
   -1.9681   -2.5322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5391   -2.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2536   -2.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8898   -2.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1753   -2.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6826   -2.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8961   -1.3228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7211   -1.3228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6411   -0.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3086   -0.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9760   -0.5382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5941    0.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5941    1.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3086    1.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0231    1.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0231    0.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7375   -0.0533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7375    1.5967    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.3086    2.4217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5941    2.8342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0107    1.7676    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.0951   -2.8342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6867   -2.3187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0992   -1.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8961   -1.3907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7211   -1.3907    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9760   -0.6061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3086   -0.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6411   -0.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6867   -0.8898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0230    0.2913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0230    1.1163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3086    1.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5941    1.1163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5941    0.2913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3086    2.3538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0230    2.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8796    1.5288    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.7375    1.5288    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.7375   -0.1212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  1  1  0
  4  5  1  0
  5  2  1  0
  1  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
 11  8  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 10  1  0
 16 17  1  1
 15 18  1  0
 14 19  1  0
 19 20  1  0
 13 21  1  0
 10  9  1  1
 10 11  1  6
  6 22  2  0
  4 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 29 25  1  0
 24 30  2  0
 28 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 28  1  0
 33 36  1  0
 36 37  1  0
 34 38  1  0
 32 39  1  0
 31 40  1  6
 28 27  1  1
 28 29  1  6
M  END
>  <MOL_ID>
marinedrugs-11-01271-s002

>  <DOI>
10.3390/md11041271

$$$$

File : marinedrugs-11-01271-s002-mod.mol

 40 43  0  0  0  0  0  0  0  0999 V2000
   -0.1771    1.1299    0.0357 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5124   -0.8870   -0.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1085   -0.3285   -0.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8447   -2.9685   -0.6929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4407   -2.4101   -0.4520 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9466    1.8418    0.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8775    3.3111    0.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1937    4.0273    0.2922 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0527    4.2393    0.6226 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    5.6205    0.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0556    5.4110    0.4566 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7733    5.9730   -1.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7858    7.2459   -1.5358 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5201    8.3100   -0.5521 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5968    8.0523    0.7533 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9836    6.6773    1.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4075    6.5862    1.3141 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2187    9.4172    2.0063 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.1959    9.5598   -0.9776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0516    9.7102   -1.6580 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1439    7.6889   -3.3390 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.0171    1.2738    0.3471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7760   -4.4269   -0.8136 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8998   -5.1388   -1.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8306   -6.6081   -1.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7599   -7.3242   -1.0693 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0105   -8.7089   -1.2203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3124   -8.8496   -1.8076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0076   -7.5375   -1.3886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9702   -4.5708   -1.1251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0446  -10.0462   -1.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4974  -11.3238   -1.8049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0614  -11.3525   -3.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0840  -10.1299   -3.8862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2150   -8.9432   -3.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5936  -12.5146   -3.5923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2042  -12.5641   -3.9226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9273  -10.2479   -5.7670 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.4288  -12.8902   -0.7478 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -6.4375   -9.9449   -1.5229 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  1  1  0
  4  5  1  0
  5  2  1  0
  1  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
 11  8  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 10  1  0
 16 17  1  0
 15 18  1  0
 14 19  1  0
 19 20  1  0
 13 21  1  0
 10  9  1  0
 10 11  1  0
  6 22  2  0
  4 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 29 25  1  0
 24 30  2  0
 28 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 28  1  0
 33 36  1  0
 36 37  1  0
 34 38  1  0
 32 39  1  0
 31 40  1  0
 28 27  1  0
 28 29  1  0
M  END
>  <MOL_ID>
marinedrugs-11-01271-s002-mod

>  <DOI>
10.3390/md11041271

$$$$

File : marinedrugs-11-01162-s008.mol

 22 23  0  0  0  0  0  0  0  0999 V2000
   -0.0627    0.6526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7623    0.6526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0627   -0.7763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7623   -0.7763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1748   -0.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5989    1.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3605    0.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1458    1.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7771   -1.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4916   -0.7763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2061   -1.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9206   -0.7763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5081   -0.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9206    0.6526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6831   -0.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7771   -2.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9998   -0.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3457   -1.3597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2061   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5832    0.5215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9206   -1.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5989    2.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  4  1  0
  4  5  1  0
  5  2  1  0
  6  7  1  0
  7  8  1  0
  3  9  1  0
  6  1  2  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
  8 14  1  0
 13 15  1  0
  9 16  1  0
  5 17  1  6
 17 19  1  0
 18 19  1  0
 17 20  2  0
 19 21  2  0
  6 22  1  0
  4 18  1  6
M  END
>  <MOL_ID>
marinedrugs-11-01162-s008

>  <DOI>
10.3390/md11041162

$$$$

File : marinedrugs-11-01162-s008-mod.mol

 22 23  0  0  0  0  0  0  0  0999 V2000
   -0.0183    1.4970    0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7195   -1.9564    0.7770 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9667   -1.4786   -0.6479 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8361   -0.5642   -1.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9811    2.3276    0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7424    3.8076    0.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    4.3077    1.5086 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5916   -1.1868    1.8035 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0347   -0.2615    2.5868 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8328    0.5138    3.5532 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0267    1.6949    4.1579 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2021    2.8740    3.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1997    3.1338    2.4839 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3825    3.7432    3.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9940   -1.5148    1.8907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0133   -1.5369   -1.9695 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9468   -2.6925   -1.5022 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7655   -2.7330   -2.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2434   -1.3249   -2.4313 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4046   -3.6703   -2.8531 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4436    1.9355   -0.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  4  1  0
  4  5  1  0
  5  2  1  0
  6  7  1  0
  7  8  1  0
  3  9  1  0
  6  1  2  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
  8 14  1  0
 13 15  1  0
  9 16  1  0
  5 17  1  0
 17 19  1  0
 18 19  1  0
 17 20  2  0
 19 21  2  0
  6 22  1  0
  4 18  1  0
M  END
>  <MOL_ID>
marinedrugs-11-01162-s008-mod

>  <DOI>
10.3390/md11041162

$$$$

File : marinedrugs-11-01162-s007.mol

 23 25  0  0  0  0  0  0  0  0999 V2000
   -0.0627    0.6526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7623    0.6526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0627   -0.7763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7623   -0.7763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1748   -0.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5989    1.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3605    0.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1458    1.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7771   -1.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4916   -0.7763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2061   -1.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9206   -0.7763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5081   -0.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9206    0.6526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6831   -0.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7771   -2.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9998   -0.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3457   -1.3597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2061   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5832    0.5215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9206   -1.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5989    2.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7771   -0.3638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  4  1  0
  4  5  1  0
  5  2  1  0
  6  7  1  0
  7  8  1  0
  3  9  1  0
  6  1  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
  8 14  1  0
 13 15  1  0
  9 16  1  0
  5 17  1  6
 17 19  1  0
 18 19  1  0
 17 20  2  0
 19 21  2  0
  4 18  1  1
  6 22  1  0
 10 23  1  6
  9 23  1  6
M  END
>  <MOL_ID>
marinedrugs-11-01162-s007

>  <DOI>
10.3390/md11041162

$$$$

File : marinedrugs-11-01162-s007-mod.mol

 23 25  0  0  0  0  0  0  0  0999 V2000
   -0.0627    0.6526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7623    0.6526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0627   -0.7763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7623   -0.7763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1748   -0.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5989    1.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3605    0.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1458    1.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7771   -1.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4916   -0.7763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2061   -1.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9206   -0.7763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5081   -0.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9206    0.6526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6831   -0.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7771   -2.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9998   -0.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3457   -1.3597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2061   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5832    0.5215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9206   -1.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5989    2.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7771   -0.3638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  4  1  0
  4  5  1  0
  5  2  1  0
  6  7  1  0
  7  8  1  0
  3  9  1  0
  6  1  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
  8 14  1  0
 13 15  1  0
  9 16  1  0
  5 17  1  6
 17 19  1  0
 18 19  1  0
 17 20  2  0
 19 21  2  0
  4 18  1  1
  6 22  1  0
 10 23  1  6
  9 23  1  6
M  END
>  <MOL_ID>
marinedrugs-11-01162-s007-mod

>  <DOI>
10.3390/md11041162

$$$$

File : marinedrugs-11-01162-s006.mol

 25 26  0  0  0  0  0  0  0  0999 V2000
   -0.0627    1.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7623    1.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0627   -0.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7623   -0.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1748    0.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5989    1.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3605    1.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1453    1.6323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7771   -0.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4916   -0.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2056   -0.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9201   -0.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5076    0.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9201    1.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6826    0.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7771   -1.6323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9993    0.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3457   -0.9781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2056   -0.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7138    0.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9201   -0.9665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9132    0.8149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7382    0.8149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5007    0.1005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3243    0.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  4  1  0
  4  5  1  0
  5  2  1  0
  6  7  1  0
  7  8  1  0
  3  9  1  0
  6  1  2  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
  8 14  1  0
 13 15  1  0
  9 16  1  0
  5 17  1  6
 17 19  1  0
 18 19  1  0
 17 20  2  0
 19 21  2  0
  4 18  1  1
  6 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  22  23  24  25
M  SBL   1  1  23
M  SMT   1 COOMe
M  SBV   1 23   -7.7858    5.5142
M  END
>  <MOL_ID>
marinedrugs-11-01162-s006

>  <DOI>
10.3390/md11041162

$$$$

File : marinedrugs-11-01162-s006-mod.mol

 25 26  0  0  0  0  0  0  0  0999 V2000
   -0.0021    1.5155    0.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0390    0.0329    0.4944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3433    0.3456    3.8023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5567    0.7447    2.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1035   -0.3939    1.4101 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1309    2.1731    0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1066    3.6609   -0.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0871    4.3439    0.7280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0312    0.9103    4.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0609    2.1775    4.6064 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3791    2.7347    5.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5634    4.1483    4.5282 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1809    4.0745    3.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4798    4.4203    2.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6025    3.6007    2.9989 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1771    0.0157    4.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3440   -0.7288    0.6063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9740    0.9402    2.0856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4178    0.1337    1.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4407   -1.6288   -0.3693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5619    0.1181    0.7040 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4043    1.4428   -0.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4112    0.2292    0.0274 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5656    2.1185   -0.1469 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7854    1.3316   -0.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  4  1  0
  4  5  1  0
  5  2  1  0
  6  7  1  0
  7  8  1  0
  3  9  1  0
  6  1  2  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
  8 14  1  0
 13 15  1  0
  9 16  1  0
  5 17  1  0
 17 19  1  0
 18 19  1  0
 17 20  2  0
 19 21  2  0
  4 18  1  0
  6 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  22  23  24  25
M  SBL   1  1  23
M  SMT   1 COOMe
M  SBV   1 23   -7.7858    5.5142
M  END
>  <MOL_ID>
marinedrugs-11-01162-s006-mod

>  <DOI>
10.3390/md11041162

$$$$

File : marinedrugs-11-01162-s005.mol

 25 27  0  0  0  0  0  0  0  0999 V2000
   -0.0627    0.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7623    0.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0627   -1.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7623   -1.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1748   -0.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5989    0.9590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3605    0.5937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1458    1.0209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7771   -1.4187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4916   -1.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2061   -1.4187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9206   -1.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5081   -0.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9206    0.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6831   -0.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7771   -2.2437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9998   -0.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3457   -1.5895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2061   -1.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5832    0.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9206   -1.5778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5989    1.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0684    2.2437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3498   -1.7206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1980    1.1726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  4  1  0
  4  5  1  0
  5  2  1  0
  6  7  1  0
  7  8  1  0
  3  9  1  0
  6  1  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
  8 14  1  0
 13 15  1  0
  9 16  1  0
  5 17  1  6
 17 19  1  0
 18 19  1  0
 17 20  2  0
 19 21  2  0
 22 23  1  0
  4 18  1  1
  6 25  1  1
  1 25  1  1
  3 24  1  1
  6 22  1  6
M  END
>  <MOL_ID>
marinedrugs-11-01162-s005

>  <DOI>
10.3390/md11041162

$$$$

File : marinedrugs-11-01162-s005-mod.mol

 25 27  0  0  0  0  0  0  0  0999 V2000
   -0.0187    1.5259    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2050   -1.0055   -2.8326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1222   -1.3412   -1.8108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3374   -0.5327   -0.5169 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3245    2.2563    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4044    3.5786   -0.7605 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4516    3.4822   -1.8684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9400    0.3247   -3.4806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9040    0.4942   -4.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6759    1.8371   -4.9108 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8248    2.0887   -5.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2851    3.0306   -3.9742 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9770    2.5674   -2.9642 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9537    4.4973   -4.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8784    1.4807   -3.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9054   -1.5522    0.4546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2301   -2.7424   -1.4286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7250   -2.8615   -0.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4532   -1.3101    1.6430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9912   -3.9229    0.3407 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6030    1.4166    0.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4703    2.0761    0.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2257   -1.7796   -3.5997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4853    2.2029    1.1594 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  4  1  0
  4  5  1  0
  5  2  1  0
  6  7  1  0
  7  8  1  0
  3  9  1  0
  6  1  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
  8 14  1  0
 13 15  1  0
  9 16  1  0
  5 17  1  0
 17 19  1  0
 18 19  1  0
 17 20  2  0
 19 21  2  0
 22 23  1  0
  4 18  1  0
  6 25  1  0
  1 25  1  0
  3 24  1  0
  6 22  1  0
M  END
>  <MOL_ID>
marinedrugs-11-01162-s005-mod

>  <DOI>
10.3390/md11041162

$$$$

File : marinedrugs-11-01162-s004.mol

 24 25  0  0  0  0  0  0  0  0999 V2000
   -0.0627    0.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7623    0.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0627   -1.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7623   -1.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1748   -0.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5989    0.9590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3605    0.5937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1458    1.0209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7771   -1.4187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4916   -1.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2061   -1.4187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9206   -1.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5081   -0.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9206    0.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6831   -0.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7771   -2.2437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9998   -0.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3457   -1.5895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2061   -1.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5832    0.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9206   -1.5778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5989    1.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0684    2.2437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3498   -1.7206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  4  1  0
  4  5  1  0
  5  2  1  0
  6  7  1  0
  7  8  1  0
  3  9  1  0
  6  1  2  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
  8 14  1  0
 13 15  1  0
  9 16  1  0
  5 17  1  6
 17 19  1  0
 18 19  1  0
 17 20  2  0
 19 21  2  0
  6 22  1  0
 22 23  1  0
  4 18  1  1
  3 24  1  4
M  END
>  <MOL_ID>
marinedrugs-11-01162-s004

>  <DOI>
10.3390/md11041162

$$$$

File : marinedrugs-11-01162-s004-mod.mol

 24 25  0  0  0  0  0  0  0  0999 V2000
   -0.0183    1.4992    0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7582   -0.1853    3.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7964    0.4141    1.7473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2039   -0.5789    0.7365 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1145    2.1610    0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1128    3.6669    0.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0081    4.1548    1.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4935    0.2462    3.8540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4210    1.4286    4.4135 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8467    1.8568    5.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1097    3.3366    4.8191 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8525    3.4684    3.5142 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2700    4.0266    2.4825 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2662    2.9580    3.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6900   -0.6854    3.9106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3406   -0.8449   -0.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1734    0.6385    1.3467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4823   -0.0538    0.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3095   -1.6386   -1.2975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5705   -0.0302   -0.2967 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4193    1.4080   -0.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7592    1.2058    0.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6221    0.1628    3.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  4  1  0
  4  5  1  0
  5  2  1  0
  6  7  1  0
  7  8  1  0
  3  9  1  0
  6  1  2  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
  8 14  1  0
 13 15  1  0
  9 16  1  0
  5 17  1  0
 17 19  1  0
 18 19  1  0
 17 20  2  0
 19 21  2  0
  6 22  1  0
 22 23  1  0
  4 18  1  0
  3 24  1  4
M  END
>  <MOL_ID>
marinedrugs-11-01162-s004-mod

>  <DOI>
10.3390/md11041162

$$$$

File : marinedrugs-11-01162-s003.mol

 25 26  0  0  0  0  0  0  0  0999 V2000
    0.5357    0.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3607    0.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357   -1.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3607   -1.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7732   -0.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0006    0.9590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7622    0.5937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5475    1.0209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1788   -1.4187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8933   -1.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6077   -1.4187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3222   -1.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9097   -0.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3222    0.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0847   -0.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1788   -2.2437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5982   -0.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9440   -1.5895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8044   -1.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1815    0.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5189   -1.5778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0006    1.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6668    2.2437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9355    0.5305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5189    1.1139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  4  1  0
  4  5  1  0
  5  2  1  0
  6  7  1  0
  7  8  1  0
  3  9  1  0
  6  1  2  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  8 14  1  0
 13 15  2  0
  9 16  1  0
  5 17  1  6
 17 19  1  0
 18 19  1  0
 17 20  2  0
 19 21  2  0
  6 22  1  0
 22 23  1  0
  4 18  1  1
 14 24  1  1
 24 25  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  24  25
M  SBL   1  1  25
M  SMT   1 OOH
M  SBV   1 25   -6.5333    5.0474
M  END
>  <MOL_ID>
marinedrugs-11-01162-s003

>  <DOI>
10.3390/md11041162

$$$$

File : marinedrugs-11-01162-s003-mod.mol

 25 26  0  0  0  0  0  0  0  0999 V2000
    0.7133    2.2308   -0.8557 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7966    0.7461   -1.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9047    0.3890    2.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0388    0.8957    0.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2433   -0.0127   -0.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8030    2.9087   -0.5827 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7283    4.3902   -0.3228 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0687    4.8718    0.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2270    1.1138    2.7973 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0108    2.2648    3.3857 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1509    2.9809    4.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3382    4.3675    3.4363 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6163    4.3832    2.6348 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8590    5.4786    1.6309 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5132    3.4450    2.8118 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6123    0.5216    2.8048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2988   -0.6045   -1.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4299    0.8072    0.2562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5853   -0.0333   -0.7737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0985   -1.4728   -2.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6525   -0.2900   -1.2954 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1344    2.2032   -0.5446 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3419    1.8737    0.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0225    6.2182    2.0067 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7456    7.3604    2.8880 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  4  1  0
  4  5  1  0
  5  2  1  0
  6  7  1  0
  7  8  1  0
  3  9  1  0
  6  1  2  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  8 14  1  0
 13 15  2  0
  9 16  1  0
  5 17  1  0
 17 19  1  0
 18 19  1  0
 17 20  2  0
 19 21  2  0
  6 22  1  0
 22 23  1  0
  4 18  1  0
 14 24  1  0
 24 25  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  24  25
M  SBL   1  1  25
M  SMT   1 OOH
M  SBV   1 25   -6.5333    5.0474
M  END
>  <MOL_ID>
marinedrugs-11-01162-s003-mod

>  <DOI>
10.3390/md11041162

$$$$

File : marinedrugs-11-01162-s002.mol

 23 25  0  0  0  0  0  0  0  0999 V2000
   -0.0627    0.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7623    0.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0627   -0.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7623   -0.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1748   -0.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6460    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3605    0.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1458    1.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7771   -1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4916   -0.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2061   -1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9206   -0.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5081   -0.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9206    0.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6831   -0.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6460    2.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1509    1.4259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7771   -2.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9998   -0.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3457   -1.3833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2061   -0.9591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5832    0.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9206   -1.3716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  4  1  0
  4  5  1  0
  5  2  1  0
  6  7  1  0
  7  8  1  0
  3  9  1  0
  6  1  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
  8 14  1  0
 13 15  1  0
  6 16  1  6
  6 17  1  1
  1 17  1  1
  9 18  1  0
  5 19  1  6
  4 20  1  6
 19 21  1  0
 20 21  1  0
 19 22  2  0
 21 23  2  0
M  END
>  <MOL_ID>
marinedrugs-11-01162-s002

>  <DOI>
10.3390/md11041162

$$$$

File : marinedrugs-11-01162-s002-mod.mol

 23 25  0  0  0  0  0  0  0  0999 V2000
   -0.0187    1.5256    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1892   -0.4392   -2.7763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5135   -0.4269   -2.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3362   -0.5239   -0.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2849    2.3190    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2545    3.7122   -0.6260 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5153    4.0643   -1.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2577    0.4791   -3.9748 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6554    1.4099   -4.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6643    2.3769   -5.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8722    3.3092   -5.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8450    3.9908   -3.7690 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4973    3.4574   -2.7697 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0728    5.2752   -3.6161 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6055    1.5529   -0.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4841    2.1673    1.1898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3432    0.3121   -5.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5151   -2.0033   -0.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2709   -1.6242   -2.3847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1759   -2.5481   -1.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1624   -2.6715    0.8708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5815   -3.6883   -1.5140 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  4  1  0
  4  5  1  0
  5  2  1  0
  6  7  1  0
  7  8  1  0
  3  9  1  0
  6  1  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
  8 14  1  0
 13 15  1  0
  6 16  1  0
  6 17  1  0
  1 17  1  0
  9 18  1  0
  5 19  1  0
  4 20  1  0
 19 21  1  0
 20 21  1  0
 19 22  2  0
 21 23  2  0
M  END
>  <MOL_ID>
marinedrugs-11-01162-s002-mod

>  <DOI>
10.3390/md11041162

$$$$

File : marinedrugs-11-01152-s003.mol

 38 39  0  0  0  0  0  0  0  0999 V2000
   -0.0022    2.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0022    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4268    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4268    2.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7123    2.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4268    0.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1412    0.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1412    1.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0022    0.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0022   -0.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7123   -1.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4268   -0.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7166    0.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4311    0.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4311   -0.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7166   -1.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8601   -0.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1456   -1.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7166    1.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4311    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1456    0.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7123    0.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1412   -1.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8557    0.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8557    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8557    2.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1412    2.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7123    3.8125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2686   -2.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8561   -2.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6494   -2.7608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475   -2.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8601   -2.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0667   -2.4997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4718   -2.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0593   -2.7740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2369   -3.4753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475   -3.8125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  6  7  1  0
  7  8  1  0
  8  3  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12  6  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 10  1  0
 17 18  1  0
 13 19  2  0
 19 20  1  0
  2 19  1  0
 14 21  1  1
 15 18  1  6
  6 22  1  6
 12 23  1  6
  7 24  1  6
  8 25  1  6
 25 26  1  0
  4 27  1  6
  5 28  2  0
 29 30  1  0
 33 34  1  0
 34 29  1  0
 24 33  1  0
 29 35  1  0
 30 36  1  0
 31 37  1  0
 32 38  1  0
 33 32  1  1
 32 31  1  1
 30 31  1  1
M  END
>  <MOL_ID>
marinedrugs-11-01152-s003

>  <DOI>
10.3390/md11041152

$$$$

File : marinedrugs-11-01152-s003-mod.mol

 38 39  0  0  0  0  0  0  0  0999 V2000
   -0.5834   -1.4624    0.5909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4658   -2.4726    0.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0507    0.7036    0.9235 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5940   -0.5917    1.5297 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6115   -1.7092    1.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1728    2.7736   -2.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7878    2.4727   -0.6792 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7374    0.9660   -0.4183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2875    3.0607   -2.4300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4852    2.1966   -2.6938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0831    2.5693   -3.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3165    3.0820   -1.8806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9867   -0.9991   -0.7986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2703   -0.7501   -1.5483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2097    0.6208   -2.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8428    0.9047   -2.6231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0408    1.2836   -0.6588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6881    1.6940   -1.2442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7080   -2.2243   -0.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6780   -3.3529   -0.5846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4585   -1.8346   -2.6111 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3429    1.5585   -2.9615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8076    2.4365   -0.7041 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0502    3.1571    0.3355 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1612    0.4070   -0.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9047    0.9866    0.8247 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7999   -0.4034    3.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8504   -2.8249    1.7103 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4435    5.6452    1.4791 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    6.3741    2.5184 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1645    6.5340    1.9751 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6043    5.1515    1.6272 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5366    4.4698    0.6223 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8502    4.3805    1.1778 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5250    6.4871    0.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5546    5.6137    3.7278 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3401    7.1479    2.9678 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5186    4.3587    2.8130 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  6  7  1  0
  7  8  1  0
  8  3  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12  6  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 10  1  0
 17 18  1  0
 13 19  2  0
 19 20  1  0
  2 19  1  0
 14 21  1  0
 15 18  1  0
  6 22  1  0
 12 23  1  0
  7 24  1  0
  8 25  1  0
 25 26  1  0
  4 27  1  0
  5 28  2  0
 29 30  1  0
 33 34  1  0
 34 29  1  0
 24 33  1  0
 29 35  1  0
 30 36  1  0
 31 37  1  0
 32 38  1  0
 33 32  1  0
 32 31  1  0
 30 31  1  0
M  END
>  <MOL_ID>
marinedrugs-11-01152-s003-mod

>  <DOI>
10.3390/md11041152

$$$$

File : marinedrugs-11-01152-s002.mol

 39 41  0  0  0  0  0  0  0  0999 V2000
   -0.0022    2.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0022    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4268    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4268    2.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7123    2.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4268    0.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1412    0.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1412    1.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0022    0.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0022   -0.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7123   -1.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4268   -0.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7166    0.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4311    0.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4311   -0.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7166   -1.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8601   -0.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1456   -1.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7166    1.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4311    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1456    0.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4311    0.9250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7123    0.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1412   -1.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8557    0.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8557    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8557    2.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1412    2.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7123    3.8125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2686   -2.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8561   -2.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6494   -2.7608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475   -2.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8601   -2.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0667   -2.4997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4718   -2.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0593   -2.7740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2369   -3.4753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475   -3.8125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  6  7  1  0
  7  8  1  0
  8  3  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12  6  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 10  1  0
 17 18  1  0
 13 19  1  0
 19 20  1  0
  2 19  1  0
 14 21  1  1
 19 22  1  1
 13 22  1  1
 15 18  1  6
  6 23  1  6
 12 24  1  6
  7 25  1  6
  8 26  1  6
 26 27  1  0
  4 28  1  6
  5 29  2  0
 30 31  1  0
 34 35  1  0
 35 30  1  0
 25 34  1  0
 30 36  1  0
 31 37  1  0
 32 38  1  0
 33 39  1  0
 34 33  1  1
 33 32  1  1
 31 32  1  1
M  END
>  <MOL_ID>
marinedrugs-11-01152-s002

>  <DOI>
10.3390/md11041152

$$$$

File : marinedrugs-11-01152-s002-mod.mol

 39 41  0  0  0  0  0  0  0  0999 V2000
   -0.1149    1.3151    0.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1213   -0.0196    0.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6455    3.9944    1.4850 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1649    3.5450    0.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1566    2.0369    0.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6974    5.1752    2.5470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1798    5.2500    2.6539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4811    5.0179    1.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8629    1.6622    1.5534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5412    2.3842    0.6415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1209    3.8089    0.9610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1928    3.7888    2.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5804   -0.2475   -0.7217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0239   -0.3930   -0.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9024    0.6267   -0.9856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5449    1.9734   -0.6291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2560    1.2911   -1.5034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3767    0.3539   -0.6731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4322   -0.7650    0.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7569   -1.4010    1.4938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5369   -1.8030   -0.5622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8593   -1.4423   -1.0412 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2246    6.2511    1.6009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1000    2.9075    1.9101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7138    4.3189    3.6315 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1252    6.3427    0.8333 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127    6.7937    1.8104 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6005    4.0425   -0.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2026    1.4261   -0.0202 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4955    6.5134    6.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9302    5.4694    7.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1032    4.3393    7.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2451    3.7447    5.9326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6344    4.8553    4.9536 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3524    5.8883    4.9902 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8429    7.1223    6.6902 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2054    4.9383    6.9330 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3314    3.3244    8.2443 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9989    3.1679    5.5304 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  6  7  1  0
  7  8  1  0
  8  3  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12  6  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 10  1  0
 17 18  1  0
 13 19  1  0
 19 20  1  0
  2 19  1  0
 14 21  1  0
 19 22  1  0
 13 22  1  0
 15 18  1  0
  6 23  1  0
 12 24  1  0
  7 25  1  0
  8 26  1  0
 26 27  1  0
  4 28  1  0
  5 29  2  0
 30 31  1  0
 34 35  1  0
 35 30  1  0
 25 34  1  0
 30 36  1  0
 31 37  1  0
 32 38  1  0
 33 39  1  0
 34 33  1  0
 33 32  1  0
 31 32  1  0
M  END
>  <MOL_ID>
marinedrugs-11-01152-s002-mod

>  <DOI>
10.3390/md11041152

$$$$

File : marinedrugs-11-01140-s001.mol

 24 27  0  0  0  0  0  0  0  0999 V2000
   -2.0637    0.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0637   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3492   -1.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6348   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6348    0.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3492    0.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0797   -1.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7942   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7942    0.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0797    0.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5086    0.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5086    1.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7942    1.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0797    1.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2933    0.3085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7782    0.9760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2933    1.6434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6348    0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9367   -1.8010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7617   -1.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7782   -1.0865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7782    0.5635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1508   -0.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8652   -0.4678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 11 15  2  0
 15 16  1  0
 16 17  1  0
 17 12  2  0
  5 18  1  1
  3 19  1  1
  3 20  1  6
  2 21  1  6
  1 22  2  0
  9 23  1  1
 23 24  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  23  24
M  SBL   1  1  26
M  SMT   1 CH2OH
M  SBV   1 26   -6.0045    4.0285
M  END
>  <MOL_ID>
marinedrugs-11-01140-s001

>  <DOI>
10.3390/md11041140

$$$$

File : marinedrugs-11-01140-s001-mod.mol

 24 27  0  0  0  0  0  0  0  0999 V2000
   -0.1537    1.4008   -0.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0728   -0.1078   -0.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8164   -0.5317    1.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1230    0.2472    1.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9336    1.7648    1.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1503    2.1684   -0.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0351   -0.2018    2.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4190    0.4360    2.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2930    1.9548    2.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2944    2.4378    1.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6144    2.6005    1.7587 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6970    3.7734    0.9643 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5070    4.4958    0.3852 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277    3.9594    1.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8567    2.2439    2.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7013    3.1367    1.5233 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9965    4.0659    0.8492 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1197    2.2228    2.3415 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1038   -0.3833    2.3283 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1208   -2.0311    0.9120 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4848   -0.5985   -1.2951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2156    1.9718   -0.1388 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9563    2.4010    3.5445 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0521    2.0990    4.4106 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 11 15  2  0
 15 16  1  0
 16 17  1  0
 17 12  2  0
  5 18  1  0
  3 19  1  0
  3 20  1  0
  2 21  1  0
  1 22  2  0
  9 23  1  0
 23 24  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  23  24
M  SBL   1  1  26
M  SMT   1 CH2OH
M  SBV   1 26   -6.0045    4.0285
M  END
>  <MOL_ID>
marinedrugs-11-01140-s001-mod

>  <DOI>
10.3390/md11041140

$$$$

File : marinedrugs-11-01113-s001.mol

 42 43  0  0  0  0  0  0  0  0999 V2000
   -3.5948    0.7736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0073    0.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2141    0.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4160    0.0591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0034    0.7736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7968    0.5470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3917    0.5601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8042    0.2727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7968   -0.2780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2890    0.3611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5745    0.7736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2505    0.7736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0185    0.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2505   -0.5957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0755   -0.5957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4894   -0.0089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8154    0.4135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8339   -1.1791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7900   -0.1832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5107   -0.3802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3014    0.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7139   -0.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5108   -0.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3052   -0.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8915    0.0203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0946   -0.1933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9994   -1.1112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5108    0.3398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5187    0.0982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5187    0.6852    0.0000 *   0  0  0  0  0  0  0  0  0  0  0  0
    3.0976    0.4160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3007    0.2025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6809   -0.1674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4778    0.0462    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0794    1.1791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7939    0.7666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6351    0.7666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3495    1.1791    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5997   -0.5314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3142   -0.9439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8852   -0.9439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1707   -0.5314    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  5  6  1  0
  6  1  1  0
  1  7  1  0
  2  8  1  0
  6  9  1  0
  5 10  1  0
  3  4  1  1
  5  4  1  1
  2  3  1  1
 10 11  1  0
 11 12  1  0
 15 16  1  0
 16 12  1  0
 13 17  1  0
 14 18  1  0
 11 13  1  1
 13 14  1  1
 15 14  1  1
 15 19  1  0
 19 20  1  0
 20 21  1  0
 25 26  1  0
 26 21  1  0
 22 27  1  0
 23 28  1  0
 24 29  2  0
 24 23  1  1
 23 22  1  1
 21 22  1  1
  8 30  1  0
 26 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 12 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
  3 39  1  0
 39 40  2  0
 39 41  1  0
 41 42  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  31  32  33  34
M  SBL   1  1  32
M  SMT   1 COONa
M  SBV   1 32   -7.2107    4.5810
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  4  35  36  37  38
M  SBL   2  1  36
M  SMT   2 COONa
M  SBV   2 36   -6.5436    4.3772
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  4  39  40  41  42
M  SBL   3  1  40
M  SMT   3 COONa
M  SBV   3 40   -6.5993    3.1544
M  STY  1   4 SRU
M  SLB  1   4   4
M  SCN  1   4 HT
M  SAL   4 10   1   2   3   4   5   6   7   8  39   9
M  SBL   4  2   7  31
M  SMT   4 m
M  SDI   4  4   -1.6462    0.9799   -1.6462    0.1549
M  SDI   4  4   -5.1615    0.0664   -5.1615    0.8914
M  STY  1   5 SRU
M  SLB  1   5   5
M  SCN  1   5 HT
M  SAL   5 10  11  12  13  14  15  16  17  18  35  19
M  SBL   5  2  21  11
M  SMT   5 n
M  SDI   5  4    2.1503    0.1308    2.1503   -0.6942
M  SDI   5  4   -0.9317    0.1549   -0.9317    0.9799
M  END
>  <MOL_ID>
marinedrugs-11-01113-s001

>  <DOI>
10.3390/md11041113

$$$$

File : marinedrugs-11-01113-s001-mod.mol

 42 43  0  0  0  0  0  0  0  0999 V2000
   -0.0187    1.5275    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7852   -0.4893   -1.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1062    0.0545   -1.1851 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1506    1.4824   -1.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4223    2.0468   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7069    2.0027   -1.1483 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6329   -0.4796    1.1928 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4151    3.4743   -0.0660 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5130    1.9474   -2.4144 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1836    1.5691   -3.6182 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2053    2.6453   -3.9945 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1619    1.4279   -4.7507 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5061    2.7888   -5.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5926    3.8178   -5.3272 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5265    3.8772   -4.2472 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1621    0.4778   -4.3768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3967    2.6855   -6.1074 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2721    3.4339   -6.5243 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7957    4.5642   -7.3029 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4752    4.1803   -8.4999 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751    4.1168   -9.6561 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2026    3.7058  -10.9377 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2001    3.5239  -12.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9541    6.4668   -9.1189 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5619    5.2082   -8.8215 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4601    3.1569   -9.3557 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8978    2.4769  -10.7176 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0921    2.4524  -12.5946 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1570   -1.7317    1.6331 *   0  0  0  0  0  0  0  0  0  0  0  0
    5.4768    5.3603   -7.6337 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5278    6.4121   -7.0412 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2349    4.3273   -7.2338 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4099    4.6265   -5.6559 Na  0  0  0  0  0  0  0  0  0  0  0  0
    4.1796    2.8319   -2.8601 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2192    3.8824   -2.2643 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0035    1.8312   -2.5115 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2534    2.1744   -1.0015 Na  0  0  0  0  0  0  0  0  0  0  0  0
    0.8607   -1.9943   -1.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9288   -2.5443   -1.0751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2586   -2.7239   -1.3332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0558   -4.7033   -1.2994 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  5  6  1  0
  6  1  1  0
  1  7  1  0
  2  8  1  0
  6  9  1  0
  5 10  1  0
  3  4  1  0
  5  4  1  0
  2  3  1  0
 10 11  1  0
 11 12  1  0
 15 16  1  0
 16 12  1  0
 13 17  1  0
 14 18  1  0
 11 13  1  0
 13 14  1  0
 15 14  1  0
 15 19  1  0
 19 20  1  0
 20 21  1  0
 25 26  1  0
 26 21  1  0
 22 27  1  0
 23 28  1  0
 24 29  2  0
 24 23  1  0
 23 22  1  0
 21 22  1  0
  8 30  1  0
 26 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 12 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
  3 39  1  0
 39 40  2  0
 39 41  1  0
 41 42  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  31  32  33  34
M  SBL   1  1  32
M  SMT   1 COONa
M  SBV   1 32   -7.2107    4.5810
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  4  35  36  37  38
M  SBL   2  1  36
M  SMT   2 COONa
M  SBV   2 36   -6.5436    4.3772
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  4  39  40  41  42
M  SBL   3  1  40
M  SMT   3 COONa
M  SBV   3 40   -6.5993    3.1544
M  STY  1   4 SRU
M  SLB  1   4   4
M  SCN  1   4 HT
M  SAL   4 10   1   2   3   4   5   6   7   8  39   9
M  SBL   4  2   7  31
M  SMT   4 m
M  SDI   4  4   -1.6462    0.9799   -1.6462    0.1549
M  SDI   4  4   -5.1615    0.0664   -5.1615    0.8914
M  STY  1   5 SRU
M  SLB  1   5   5
M  SCN  1   5 HT
M  SAL   5 10  11  12  13  14  15  16  17  18  35  19
M  SBL   5  2  21  11
M  SMT   5 n
M  SDI   5  4    2.1503    0.1308    2.1503   -0.6942
M  SDI   5  4   -0.9317    0.1549   -0.9317    0.9799
M  END
>  <MOL_ID>
marinedrugs-11-01113-s001-mod

>  <DOI>
10.3390/md11041113

$$$$

File : marinedrugs-11-01104-s003.mol

 24 26  0  0  0  0  0  0  0  0999 V2000
   -2.7320    0.1835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7320   -0.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0175   -1.0540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0175    0.5960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3030    0.1835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3030   -0.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6573   -1.1561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1473   -0.9739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5058   -0.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1473    0.5114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6573    0.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3236   -0.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4705    0.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7434    1.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2652    1.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3030    1.0085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9183   -0.9464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3030   -1.4665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9070   -0.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320   -0.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4945   -1.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5299    1.8790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0175   -1.8790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0175    1.4210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  6  1  0
  5  4  1  0
  4  1  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  5 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 10 15  1  6
  5 16  1  6
  9 17  1  1
  6 18  1  1
 12 19  1  6
 19 20  1  0
 19 21  2  0
 14 22  2  0
  3 23  1  1
  4 24  1  0
M  END
>  <MOL_ID>
marinedrugs-11-01104-s003

>  <DOI>
10.3390/md11041104

$$$$

File : marinedrugs-11-01104-s003-mod.mol

 24 26  0  0  0  0  0  0  0  0999 V2000
    0.1565    2.2048   -0.9155 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0846    0.7119   -0.9907 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4646    0.0757   -1.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2611    2.8767   -0.7647 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5912    2.1503   -0.6738 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4657    0.7831   -0.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6300   -0.1317   -0.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4969    0.0533    1.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4648    1.2442    0.9141 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9556    2.4951    0.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5562    2.9823    0.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8611    0.9878    0.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3326    2.3553   -0.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1949    3.3234    0.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1466    2.1439   -1.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9012    2.1197   -1.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6540    1.5968    1.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7543    0.8182    1.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0345   -0.1193   -0.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0198   -1.5518   -0.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1995    0.1532   -1.8465 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2704    4.5129    0.3474 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3757   -1.3102   -0.8096 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1988    4.3765   -0.6965 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  6  1  0
  5  4  1  0
  4  1  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  5 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 10 15  1  0
  5 16  1  0
  9 17  1  0
  6 18  1  0
 12 19  1  0
 19 20  1  0
 19 21  2  0
 14 22  2  0
  3 23  1  0
  4 24  1  0
M  END
>  <MOL_ID>
marinedrugs-11-01104-s003-mod

>  <DOI>
10.3390/md11041104

$$$$

File : marinedrugs-11-01104-s002.mol

 25 27  0  0  0  0  0  0  0  0999 V2000
   -2.7320    0.1835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7320   -0.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0175   -1.0540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0175    0.5960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3030    0.1835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3030   -0.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6573   -1.1561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1473   -0.9739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5058   -0.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1473    0.5114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6573    0.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3236   -0.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4705    0.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7434    1.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2652    1.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3030    1.0085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9183   -0.9464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3030   -1.4665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9070   -0.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320   -0.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4945   -1.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5299    1.8790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6009    1.1793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6050    1.3104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0175   -1.8790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  6  1  0
  5  4  1  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  5 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 10 15  1  6
  5 16  1  6
  9 17  1  1
  6 18  1  1
 12 19  1  6
 19 20  1  0
 19 21  2  0
 14 22  2  0
  4 23  1  6
  4 24  1  1
  3 25  1  1
M  END
>  <MOL_ID>
marinedrugs-11-01104-s002

>  <DOI>
10.3390/md11041104

$$$$

File : marinedrugs-11-01104-s002-mod.mol

 25 27  0  0  0  0  0  0  0  0999 V2000
    1.5884    2.1468    0.9046 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3922    0.6591    1.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4849   -0.0774   -0.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9794    2.3571    0.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2290    1.5445   -0.9615 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8895    0.0313   -0.7897 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5512   -0.3228   -2.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6954   -1.0041   -3.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0538   -0.3989   -2.7604 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1429    1.0979   -2.6387 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6935    1.6975   -1.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1433   -0.7843   -3.7845 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2989    0.1148   -3.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5867    1.4187   -2.9627 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3187    1.7803   -3.7275 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5816    1.9551   -1.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4389   -0.8393   -1.8189 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8788   -0.8423   -0.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8107   -0.5202   -5.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8607   -1.4316   -5.9491 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3447    0.5038   -5.8340 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0798    2.5185   -2.9730 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0684    3.7511   -0.0563 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0294    2.1011    1.3801 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1961   -1.4598    0.0587 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  6  1  0
  5  4  1  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  5 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 10 15  1  0
  5 16  1  0
  9 17  1  0
  6 18  1  0
 12 19  1  0
 19 20  1  0
 19 21  2  0
 14 22  2  0
  4 23  1  0
  4 24  1  0
  3 25  1  0
M  END
>  <MOL_ID>
marinedrugs-11-01104-s002-mod

>  <DOI>
10.3390/md11041104

$$$$

File : marinedrugs-11-01104-s001.mol

 23 26  0  0  0  0  0  0  0  0999 V2000
   -2.7320    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7320   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0175   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0175    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3030    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3030   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6573   -1.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1473   -0.9511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5058   -0.2092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1473    0.5342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6573    0.7193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3236   -0.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4705    0.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7434    1.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2652    1.2487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3030    1.0313    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9183   -0.9236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3030   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3269   -0.2269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9070   -0.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320   -0.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4945   -1.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0175    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  6  1  0
  5  4  1  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  5 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 10 15  1  6
  5 16  1  6
  9 17  1  1
  6 18  1  1
  4 19  1  1
  3 19  1  1
 12 20  1  6
 20 21  1  0
 20 22  2  0
  4 23  1  0
M  END
>  <MOL_ID>
marinedrugs-11-01104-s001

>  <DOI>
10.3390/md11041104

$$$$

File : marinedrugs-11-01104-s001-mod.mol

 23 26  0  0  0  0  0  0  0  0999 V2000
    1.0540    1.8260    0.9370 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8525    0.2874    0.9317 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2775   -0.2831    0.7707 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5722    1.9299    0.5518 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5751    1.3699   -0.8904 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7536   -0.1273   -0.7255 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7019   -0.9195   -1.6011 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8842   -0.2832   -3.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3320    0.0350   -3.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3193    1.6469   -3.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5784    1.9538   -1.8319 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5970   -0.1252   -4.9543 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4879    1.0691   -5.3549 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6431    1.9308   -4.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1649    2.4027   -3.9221 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5700    1.5400   -1.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1344   -0.4310   -2.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1464   -0.6911   -0.7137 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0964    0.8041    1.3384 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3563   -0.1551   -5.7908 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5255   -1.4104   -5.8619 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9925    0.9100   -6.4612 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2269    3.2870    0.7926 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  6  1  0
  5  4  1  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  5 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 10 15  1  0
  5 16  1  0
  9 17  1  0
  6 18  1  0
  4 19  1  0
  3 19  1  0
 12 20  1  0
 20 21  1  0
 20 22  2  0
  4 23  1  0
M  END
>  <MOL_ID>
marinedrugs-11-01104-s001-mod

>  <DOI>
10.3390/md11041104

$$$$

File : marinedrugs-11-01087-s002.mol

 26 30  0  0  0  0  0  0  0  0999 V2000
   -3.6535   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6535   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9391   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2246   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2246   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9391   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9178   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9178   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5572   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2710   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9855   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9855    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2710    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7000   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9391    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9391    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3203    2.0213    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6535    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3680    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3680    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6535    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3680   -2.0625    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  7  8  2  0
  5  7  1  0
  4  9  1  0
  8  9  1  0
 10  7  1  6
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 11  1  0
 13 16  2  0
 17 14  1  0
 18 19  2  0
 17 18  1  0
 17 20  2  0
 20 21  1  0
 19 21  1  0
 18 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 19  1  0
  2 26  1  0
M  END
>  <MOL_ID>
marinedrugs-11-01087-s002

>  <DOI>
10.3390/md11041087

$$$$

File : marinedrugs-11-01087-s002-mod.mol

 26 30  0  0  0  0  0  0  0  0999 V2000
   -0.0168    1.3849    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1973   -0.6903   -0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3976    0.0130   -0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3726    1.4194   -0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1505    2.0946    0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7731    1.8492   -0.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5248    0.7372   -0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7201   -0.3698   -0.0345 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2747    3.2702   -0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1953    3.8385   -1.4360 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6603    3.2955    0.4528 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6652    3.0708   -0.4212 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3296    2.8157   -1.8506 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1652    3.1774   -2.3078 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8211    3.0770   -0.0491 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3064    2.1608   -2.7384 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1252    1.8417   -4.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3191    1.2283   -4.5782 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5571    1.7366   -2.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1587    1.1798   -3.4847 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0844    2.0253   -5.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2330    1.6023   -6.3758 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4120    0.9956   -6.7848 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4498    0.8089   -5.8982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6279   -0.9627    0.0124 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  7  8  2  0
  5  7  1  0
  4  9  1  0
  8  9  1  0
 10  7  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 11  1  0
 13 16  2  0
 17 14  1  0
 18 19  2  0
 17 18  1  0
 17 20  2  0
 20 21  1  0
 19 21  1  0
 18 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 19  1  0
  2 26  1  0
M  END
>  <MOL_ID>
marinedrugs-11-01087-s002-mod

>  <DOI>
10.3390/md11041087

$$$$

File : marinedrugs-11-01071-s002.mol

105116  0  0  0  0  0  0  0  0999 V2000
   -9.0802   -6.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2552   -6.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4927   -7.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0802   -7.8643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2552   -7.8643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8427   -7.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8427   -5.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2240   -5.7134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8115   -6.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9865   -6.4279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0664   -7.2125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3990   -7.6975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7315   -7.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8115   -4.9990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8115   -3.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2240   -4.2845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0490   -4.2845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9659   -3.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9714   -2.5326    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7416   -2.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2608   -2.8781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9551   -1.4401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9178   -2.2802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6221   -1.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2632   -0.9908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6696   -1.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3841   -1.4401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0986   -1.0276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3841   -2.2651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7971   -1.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9446   -1.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3465   -1.2997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8051   -0.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6256   -0.7030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4802   -1.2997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0471   -0.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5009    0.0409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3202    0.0507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9471   -1.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1846   -1.6156    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2463   -0.7937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1607   -2.7252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8751   -3.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7036   -3.9447    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8831   -4.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5476   -3.2772    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5315   -4.5791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8314   -5.3476    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1932   -5.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4988   -5.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7079   -4.6268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7690   -5.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1609   -6.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4190   -6.4353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9065   -7.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4940   -7.9270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1815   -4.6277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7484   -7.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9234   -7.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5109   -6.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5109   -7.8643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6859   -7.8643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2734   -7.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6859   -6.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5516   -7.1498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9446   -2.7228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0827    0.7456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5009    1.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3202    1.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7383    0.7456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0884    2.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2915    2.3880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2483    3.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0185    3.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5377    2.8664    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5338    3.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1807    3.2119    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8951    3.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6096    3.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3241    3.6244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0385    3.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7530    3.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4675    3.2119    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4675    2.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2521    2.1319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7370    2.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2521    3.4668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4656    4.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2625    4.4772    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0531    4.9782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4760    5.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2729    5.4877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6854    6.2021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0635    5.9886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6854    4.7732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3980    6.3862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6958    7.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4927    7.4261    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8775    5.7109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2833    7.9270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3203    4.4213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1086    4.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9665    4.4213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8250    2.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3961    2.4150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  2  2  0
  2  7  1  0
  8  7  1  6
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 13 10  1  0
 14  8  1  0
 15 16  1  0
 16 14  1  0
 16 17  2  0
 15 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 15  1  0
 20 22  1  0
 23 24  2  0
 24 25  1  0
 25 22  1  0
 22 26  1  6
 26 27  1  0
 27 28  1  0
 27 29  2  0
 24 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 30  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 33  1  0
 35 39  2  0
 39 40  1  0
 40 41  1  0
 41 36  2  0
 39 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 42  1  0
 47 45  1  6
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 47  1  0
 48 52  1  0
 52 53  1  0
 53 54  1  0
 13 55  1  0
 54 55  1  0
 55 56  2  0
 52 57  2  0
 53 58  1  6
 58 59  1  0
 59 60  1  0
 59 61  2  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 60  2  0
 63 65  1  0
 31 66  1  0
 13 12  1  6
 37 67  2  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 38  2  0
 68 71  1  0
 71 72  2  0
 72 73  1  0
 73 74  2  0
 74 75  1  0
 75 71  1  0
 73 76  1  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
 79 80  1  0
 80 81  1  0
 81 82  1  0
 82 83  1  0
 83 84  1  0
 84 85  1  0
 85 86  1  0
 86 87  1  0
 87 83  1  0
 87 88  1  6
 88 89  1  0
 88 90  2  0
 89 91  1  0
 91 92  1  0
 92 93  1  0
 91 94  2  0
 92 95  2  0
 93 96  1  0
 96 97  1  0
 97 98  1  0
 96 99  2  0
 97100  2  0
 76101  2  0
 78102  2  0
 82103  2  0
 81104  1  6
 79105  2  0
M  END
>  <MOL_ID>
marinedrugs-11-01071-s002

>  <DOI>
10.3390/md11041071

$$$$

File : marinedrugs-11-01071-s002-mod.mol

105116  0  0  0  0  0  0  0  0999 V2000
    0.9392    1.3267    1.4869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2654    1.3156    2.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8162    0.2664    1.6185 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4887   -0.8051    2.4281 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2843   -0.8160    3.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5929    0.2441    2.9746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2213    2.4719    2.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8128    2.4730    0.6109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6952    1.2649    0.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8679    1.2147   -0.0191 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1915   -0.3599    0.9837 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7421   -1.1867    0.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5784   -0.0387   -0.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4833    3.7540    0.3924 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1170    6.2555    0.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7334    4.8545    0.4473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5486    4.6616    0.6432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1756    7.2285    0.5191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8922    8.7498    0.2484 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3763    8.0182   -0.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3066    6.7491   -0.0366 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5360    8.8136   -0.7369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5350    9.8790   -1.2505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8670    9.1323   -0.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8293    8.3459   -0.1378 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3334   10.2937   -0.4067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4093   10.4905    1.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1470   11.6996    1.6200 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7065    9.5608    1.8054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2065    9.5113   -0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5299   10.7346    0.5310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8562   10.7930    0.6407 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3612    9.6656    0.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3777    8.8541   -0.1868 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6058    6.0546   -0.2638 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6618    7.2514    0.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6922    8.5530   -0.4031 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7828    9.6117   -0.3549 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8917    5.0338    0.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1248    5.5858    2.1465 S   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9069    7.2514    1.6301 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0692    3.6150    0.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1519    2.9224    0.5462 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0274    1.2714   -0.0469 S   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5181    1.6288   -0.7564 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2254    2.8749   -0.6052 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6220    0.6220   -1.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5768    0.1893   -0.4959 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9741   -1.0799    0.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1344   -1.6521   -0.7013 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4377   -0.6271   -1.8099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3851    0.7865   -0.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3244    0.2076    0.5747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0344    0.1997   -0.1416 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9088    0.0198    0.6064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9791   -0.0913    1.8120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1582    1.8261   -0.9017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2014    1.0600    1.8392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5347    1.1151    2.5395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8295    0.2023    3.5353 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4588    2.0821    2.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6815    2.1351    2.8299 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9818    1.2170    3.8257 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0510    0.2507    4.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1838    1.2673    4.4578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5577   11.8164    0.9253 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8380    8.7146   -1.1024 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2382    9.8581   -1.6259 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4562   11.0031   -1.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2334   10.8805   -0.8384 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5029    9.9268   -2.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3011    8.9264   -2.6058 N   0  0  0  0  0  0  0  0  0  0  0  0
  -17.3875    9.1956   -3.3132 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.5066   10.4947   -3.7104 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1618   11.3788   -3.1322 S   0  0  0  0  0  0  0  0  0  0  0  0
  -18.3911    8.1696   -3.6462 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.2216    6.9000   -3.2267 N   0  0  0  0  0  0  0  0  0  0  0  0
  -19.1194    5.9037   -3.6298 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.3185    5.6269   -5.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.1825    4.6680   -5.4533 N   0  0  0  0  0  0  0  0  0  0  0  0
  -20.3801    4.3931   -6.8787 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.7433    3.7861   -7.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.1466    3.4486   -8.3298 N   0  0  0  0  0  0  0  0  0  0  0  0
  -21.3592    3.6170   -9.5647 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.4114    3.6875  -10.6995 C   0  0  0  0  0  0  0  0  0  0  0  0
  -23.4688    2.6641  -10.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
  -23.4422    2.8456   -8.6754 C   0  0  0  0  0  0  0  0  0  0  0  0
  -23.5895    1.5074   -7.9981 C   0  0  0  0  0  0  0  0  0  0  0  0
  -24.7043    0.7744   -8.1894 N   0  0  0  0  0  0  0  0  0  0  0  0
  -22.7049    1.0901   -7.2809 O   0  0  0  0  0  0  0  0  0  0  0  0
  -24.8861   -0.4215   -7.4827 C   0  0  0  0  0  0  0  0  0  0  0  0
  -23.8871   -1.5014   -7.5912 C   0  0  0  0  0  0  0  0  0  0  0  0
  -24.0620   -2.6520   -6.9113 N   0  0  0  0  0  0  0  0  0  0  0  0
  -25.9636   -0.5838   -6.7109 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.9058   -1.3536   -8.2940 O   0  0  0  0  0  0  0  0  0  0  0  0
  -23.0656   -3.6353   -6.9314 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.6348   -4.2231   -8.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.6757   -5.1698   -8.2337 N   0  0  0  0  0  0  0  0  0  0  0  0
  -22.5051   -4.0413   -5.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
  -23.1452   -3.8535   -9.2543 O   0  0  0  0  0  0  0  0  0  0  0  0
  -19.3725    8.4683   -4.2997 O   0  0  0  0  0  0  0  0  0  0  0  0
  -19.7953    5.2042   -2.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.4775    3.6012   -6.1414 O   0  0  0  0  0  0  0  0  0  0  0  0
  -19.3067    3.4166   -7.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.7030    6.2638   -5.8984 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  2  2  0
  2  7  1  0
  8  7  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 13 10  1  0
 14  8  1  0
 15 16  1  0
 16 14  1  0
 16 17  2  0
 15 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 15  1  0
 20 22  1  0
 23 24  2  0
 24 25  1  0
 25 22  1  0
 22 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 24 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 30  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 33  1  0
 35 39  2  0
 39 40  1  0
 40 41  1  0
 41 36  2  0
 39 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 42  1  0
 47 45  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 47  1  0
 48 52  1  0
 52 53  1  0
 53 54  1  0
 13 55  1  0
 54 55  1  0
 55 56  2  0
 52 57  2  0
 53 58  1  0
 58 59  1  0
 59 60  1  0
 59 61  2  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 60  2  0
 63 65  1  0
 31 66  1  0
 13 12  1  0
 37 67  2  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 38  2  0
 68 71  1  0
 71 72  2  0
 72 73  1  0
 73 74  2  0
 74 75  1  0
 75 71  1  0
 73 76  1  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
 79 80  1  0
 80 81  1  0
 81 82  1  0
 82 83  1  0
 83 84  1  0
 84 85  1  0
 85 86  1  0
 86 87  1  0
 87 83  1  0
 87 88  1  0
 88 89  1  0
 88 90  2  0
 89 91  1  0
 91 92  1  0
 92 93  1  0
 91 94  2  0
 92 95  2  0
 93 96  1  0
 96 97  1  0
 97 98  1  0
 96 99  2  0
 97100  2  0
 76101  2  0
 78102  2  0
 82103  2  0
 81104  1  0
 79105  2  0
M  END
>  <MOL_ID>
marinedrugs-11-01071-s002-mod

>  <DOI>
10.3390/md11041071

$$$$

File : marinedrugs-11-01061-s001.mol

 27 31  0  0  0  0  0  0  0  0999 V2000
   -1.8709   -0.6557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0459   -0.6557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1258   -1.4403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4584   -1.9253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7909   -1.4403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3246   -0.0370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2299   -0.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4848   -0.9988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9328   -1.6119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0160   -1.6119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5681   -0.9988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3131   -0.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4477   -0.0576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0166    0.4787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8210    0.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8210    1.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0579    1.8193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5673    1.1706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5429    0.3137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2299    0.6922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2299    1.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5180    1.9253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9443    1.9224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9443    0.1984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8758    0.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0789    0.3129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4591   -0.0570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  2  0
  3  4  1  0
  4  5  1  0
  5  2  2  0
  1  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  3  1  0
  5 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  2  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 14  2  0
 15 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 16  1  0
 21 23  1  0
  7 24  1  0
 13 25  1  0
 25 26  2  0
 25 27  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  25  26  27
M  SBL   1  1  29
M  SMT   1 COOH
M  SBV   1 29   -7.5583    5.1258
M  END
>  <MOL_ID>
marinedrugs-11-01061-s001

>  <DOI>
10.3390/md11041061

$$$$

File : marinedrugs-11-01061-s001-mod.mol

 27 31  0  0  0  0  0  0  0  0999 V2000
   -0.0166    1.4627    0.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0027   -0.0046    0.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3246    1.8791    0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1292    0.7546   -0.0098 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3517   -0.3897   -0.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0393    2.4103    0.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7275    3.7557    0.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6015    4.1663    0.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6189    3.2394    0.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6607   -1.7463   -0.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -2.6605   -0.0515 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5774   -2.3517   -0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9882   -1.0058    0.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5890   -3.4278   -0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6474   -4.5843   -0.9129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7765   -5.3248   -0.5255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3568   -4.6672    0.5381 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6440   -3.5476    0.8460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8575   -5.0177   -1.9762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1835   -6.1656   -2.6423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3009   -6.9058   -2.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0954   -6.4912   -1.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6128   -8.0453   -2.9382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7221    4.6814    0.2109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4140   -0.6545    0.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9719   -0.5350    1.1659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1037   -0.4647   -1.0505 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  2  0
  3  4  1  0
  4  5  1  0
  5  2  2  0
  1  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  3  1  0
  5 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  2  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 14  2  0
 15 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 16  1  0
 21 23  1  0
  7 24  1  0
 13 25  1  0
 25 26  2  0
 25 27  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  25  26  27
M  SBL   1  1  29
M  SMT   1 COOH
M  SBV   1 29   -7.5583    5.1258
M  END
>  <MOL_ID>
marinedrugs-11-01061-s001-mod

>  <DOI>
10.3390/md11041061

$$$$

File : marinedrugs-11-01050-s003.mol

 30 33  0  0  0  0  0  0  0  0999 V2000
   -2.0512    0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0512    0.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3367   -0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6222    0.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6222    0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3367    1.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3367   -1.0865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6222   -1.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0922   -1.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0922   -0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8769   -1.3415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3618   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8769   -0.0066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1823   -0.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5178    0.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329    0.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0347   -2.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2097   -2.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0922   -1.9115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7656   -1.1711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    1.5478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0922    0.5635    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0579    1.3472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0579    2.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3367    2.2135    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7656    1.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7656   -0.2615    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5684    1.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2829    0.9540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  3  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  4  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 10  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 13  1  0
  8 18  1  0
  8 19  1  0
 14 21  1  0
 16 22  1  0
 10 23  1  6
  5 24  1  0
 24 25  1  0
  6 26  1  0
  1 27  1  0
  2 28  1  0
  9 20  1  1
 17 29  1  0
 29 30  2  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  29  30
M  SBL   1  1  32
M  SMT   1 CHO
M  SBV   1 32   -5.5801    4.6066
M  END
>  <MOL_ID>
marinedrugs-11-01050-s003

>  <DOI>
10.3390/md11041050

$$$$

File : marinedrugs-11-01050-s003-mod.mol

 30 33  0  0  0  0  0  0  0  0999 V2000
   -0.0072    1.2787    0.1257 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0477   -0.1023    0.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2697   -0.7516    0.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4463    0.0161   -0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3926    1.3781    0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1557    2.0228    0.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3511   -2.0980    0.2183 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4753   -2.7460    0.8390 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5507   -1.7192    1.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6486   -0.8559   -0.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9908   -2.1521    1.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7908   -1.0147    0.6976 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0215   -0.3261   -0.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1033   -0.6483    0.9917 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6621    0.4028    0.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9466    1.0406   -0.7242 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6216    0.6627   -1.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0220   -3.3486    2.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9753   -3.8643   -0.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2354   -1.0753    1.9349 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8123   -1.2960    1.9500 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5281    2.0499   -1.4194 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4905   -1.4861   -1.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5174    2.1388    0.0981 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9478    2.5398    1.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0848    3.7577    0.0985 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3437    1.9740    0.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4220   -1.0226    0.2313 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9389    1.2335   -2.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5424    1.9615   -2.9566 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  3  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  4  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 10  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 13  1  0
  8 18  1  0
  8 19  1  0
 14 21  1  0
 16 22  1  0
 10 23  1  0
  5 24  1  0
 24 25  1  0
  6 26  1  0
  1 27  1  0
  2 28  1  0
  9 20  1  0
 17 29  1  0
 29 30  2  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  29  30
M  SBL   1  1  32
M  SMT   1 CHO
M  SBV   1 32   -5.5801    4.6066
M  END
>  <MOL_ID>
marinedrugs-11-01050-s003-mod

>  <DOI>
10.3390/md11041050

$$$$

File : marinedrugs-11-01050-s002.mol

 30 33  0  0  0  0  0  0  0  0999 V2000
   -2.0512    0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0512    0.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3367   -0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6222    0.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6222    0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3367    1.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3367   -1.0865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6222   -1.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0922   -1.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0922   -0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8769   -1.3415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3618   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8769   -0.0066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1823   -0.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5178    0.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329    0.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0347   -2.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2097   -2.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0922   -1.9115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7656   -1.1711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    1.5478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0922    0.5635    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1747    1.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1747    2.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3367    2.2135    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7656    1.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7656   -0.2615    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5684    1.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2829    0.9540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  3  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  4  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 10  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 13  1  0
  8 18  1  0
  8 19  1  0
  9 20  1  6
 14 21  1  0
 16 22  1  0
 10 23  1  6
  5 24  1  0
 24 25  1  0
  6 26  1  0
  1 27  1  0
  2 28  1  0
 17 29  1  0
 29 30  2  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  29  30
M  SBL   1  1  32
M  SMT   1 CHO
M  SBV   1 32   -5.3738    4.4004
M  END
>  <MOL_ID>
marinedrugs-11-01050-s002

>  <DOI>
10.3390/md11041050

$$$$

File : marinedrugs-11-01050-s002-mod.mol

 30 33  0  0  0  0  0  0  0  0999 V2000
    0.9482    3.8473    3.2435 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1382    2.7274    3.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4676    1.6271    2.4642 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6083    1.6371    1.6843 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4185    2.7702    1.6823 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0875    3.8686    2.4596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3537    0.5410    2.4647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3922   -0.1906    1.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0062   -0.6885    0.9034 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0200    0.4635    0.8405 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5502   -1.5591    2.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0264   -1.2717    2.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2960   -0.1187    1.3905 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0432   -2.0068    2.7044 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3468   -1.5303    2.5859 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6320   -0.3741    1.8862 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6069    0.3718    1.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3383   -1.3842    1.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8891    0.7225    0.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9993   -1.2411   -0.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702   -3.1432    3.3934 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9162    0.0521    1.7965 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1593    0.7798   -0.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5400    2.7983    0.9146 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4970    3.5997   -0.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1047    5.2754    2.4485 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5881    5.0431    4.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2930    2.6953    4.2279 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8969    1.5996    0.5188 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8030    2.3245    0.8734 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  3  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  4  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 10  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 13  1  0
  8 18  1  0
  8 19  1  0
  9 20  1  0
 14 21  1  0
 16 22  1  0
 10 23  1  0
  5 24  1  0
 24 25  1  0
  6 26  1  0
  1 27  1  0
  2 28  1  0
 17 29  1  0
 29 30  2  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  29  30
M  SBL   1  1  32
M  SMT   1 CHO
M  SBV   1 32   -5.3738    4.4004
M  END
>  <MOL_ID>
marinedrugs-11-01050-s002-mod

>  <DOI>
10.3390/md11041050

$$$$

File : marinedrugs-11-01035-s008.mol

 20 21  0  0  0  0  0  0  0  0999 V2000
   -2.1434    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.0312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  3  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 12 15  2  0
 16 17  1  0
 17 18  1  0
 18 13  2  0
 17 19  1  0
 14 20  1  0
M  END
>  <MOL_ID>
marinedrugs-11-01035-s008

>  <DOI>
10.3390/md11041035

$$$$

File : marinedrugs-11-01035-s008-mod.mol

 20 21  0  0  0  0  0  0  0  0999 V2000
    0.1280    1.4478   -0.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2070    0.0951    0.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461   -0.7115   -0.6685 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7989   -0.1377   -1.6985 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7087    1.2165   -1.9412 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8762    2.0078   -1.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1367   -2.1552   -0.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3416   -2.7723   -0.4190 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5781   -1.9788   -0.4954 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5517   -0.7813   -0.2812 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4182   -4.1667   -0.3576 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5808   -4.7819   -0.6604 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7517   -3.9699   -1.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7422   -2.5881   -0.8043 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6635   -5.9943   -0.6137 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6037   -6.8770   -1.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7106   -5.9553   -2.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8121   -4.5471   -1.6215 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1654   -5.9875   -3.6088 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9831   -1.8140   -0.8895 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  3  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 12 15  2  0
 16 17  1  0
 17 18  1  0
 18 13  2  0
 17 19  1  0
 14 20  1  0
M  END
>  <MOL_ID>
marinedrugs-11-01035-s008-mod

>  <DOI>
10.3390/md11041035

$$$$

File : marinedrugs-11-01035-s007.mol

 20 21  0  0  0  0  0  0  0  0999 V2000
   -2.8578    0.7166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -0.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -0.5209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.7166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433    1.1291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.1085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    1.1291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.5209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.7166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    1.1291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.5209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -0.1085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    1.9540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -1.3459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1474   -1.3706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308   -1.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4330   -1.7831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  7 10  1  0
 10 11  1  0
 12 13  1  0
 13  8  1  0
 14 15  1  0
 13 16  2  0
 10 17  2  0
 12 11  1  0
 11 14  1  1
 18 19  1  0
 18 20  1  0
 14 18  1  0
M  END
>  <MOL_ID>
marinedrugs-11-01035-s007

>  <DOI>
10.3390/md11041035

$$$$

File : marinedrugs-11-01035-s007-mod.mol

 20 21  0  0  0  0  0  0  0  0999 V2000
   -0.0702    1.3985   -0.8528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2483    0.2031   -0.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7679   -0.3160    0.6050 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9668    0.3553    0.7191 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1547    1.5639    0.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1229    2.0818   -0.7490 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2746    4.3722   -0.0743 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4609    3.6321    0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4307    2.2868    0.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3104    5.6399   -0.5141 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5735    6.3074   -0.9625 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7659    5.6250   -0.4818 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7417    4.3580   -0.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6023    6.3358   -2.4919 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6958    6.8136   -2.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7700    3.8142    0.3212 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2754    6.2715   -0.5503 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8251    7.1246   -2.9645 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9389    7.0253   -4.4870 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6733    8.5920   -2.5590 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  7 10  1  0
 10 11  1  0
 12 13  1  0
 13  8  1  0
 14 15  1  0
 13 16  2  0
 10 17  2  0
 12 11  1  0
 11 14  1  0
 18 19  1  0
 18 20  1  0
 14 18  1  0
M  END
>  <MOL_ID>
marinedrugs-11-01035-s007-mod

>  <DOI>
10.3390/md11041035

$$$$

File : marinedrugs-11-01035-s006.mol

 19 20  0  0  0  0  0  0  0  0999 V2000
   -3.2151    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  7 10  1  0
 10 11  1  0
 12 13  1  0
 13  8  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  6
 13 18  2  0
 10 19  2  0
 11 12  1  1
M  END
>  <MOL_ID>
marinedrugs-11-01035-s006

>  <DOI>
10.3390/md11041035

$$$$

File : marinedrugs-11-01035-s006-mod.mol

 19 20  0  0  0  0  0  0  0  0999 V2000
    0.1476    1.1984   -0.9513 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0270   -0.0258   -0.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0832   -0.5421    0.4135 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2652    0.1608    0.5144 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3950    1.3985   -0.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3230    1.9134   -0.8599 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4303    4.2114   -0.1513 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6397    3.5044   -0.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6526    2.1552   -0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4162    5.4928   -0.5509 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6454    6.2114   -1.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709    5.5501   -0.5908 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8968    4.2696   -0.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6272    6.2885   -2.5422 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8785    7.0209   -3.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9236    6.9892   -4.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3804    7.0481   -2.9997 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9506    3.7458    0.1237 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3628    6.0941   -0.5365 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  7 10  1  0
 10 11  1  0
 12 13  1  0
 13  8  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 13 18  2  0
 10 19  2  0
 11 12  1  0
M  END
>  <MOL_ID>
marinedrugs-11-01035-s006-mod

>  <DOI>
10.3390/md11041035

$$$$

File : marinedrugs-11-01035-s005.mol

 18 19  0  0  0  0  0  0  0  0999 V2000
   -1.8659    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4369   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4369    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1514    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2775   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9920   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9920    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2775    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7065   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4209   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4209    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1354   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2775    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2775   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6505    0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1354    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6505   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  4  1  0
  7 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
  9 14  2  0
  6 15  2  0
  1 16  2  0
 16 17  1  0
 17 18  2  0
 18  2  1  0
M  END
>  <MOL_ID>
marinedrugs-11-01035-s005

>  <DOI>
10.3390/md11041035

$$$$

File : marinedrugs-11-01035-s005-mod.mol

 18 19  0  0  0  0  0  0  0  0999 V2000
    0.0434    1.6023    0.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0150    0.2242    0.0378 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5659    0.5089    0.6431 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4376    1.8248    0.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2111    2.4069    0.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7253   -0.1536    0.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8369    0.5248   -0.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7929    1.9138   -0.4268 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6328    2.5718   -0.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8754   -0.1801   -0.7110 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0070    0.5194   -1.4190 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2737    0.4329   -0.5653 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2560   -0.1527   -2.7707 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5789    3.7790   -0.3701 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8534   -1.2978    0.8367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2648    2.0386    0.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0514    0.9613    0.1387 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3189   -0.1192    0.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  4  1  0
  7 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
  9 14  2  0
  6 15  2  0
  1 16  2  0
 16 17  1  0
 17 18  2  0
 18  2  1  0
M  END
>  <MOL_ID>
marinedrugs-11-01035-s005-mod

>  <DOI>
10.3390/md11041035

$$$$

File : marinedrugs-11-01035-s004.mol

 20 21  0  0  0  0  0  0  0  0999 V2000
   -2.8579    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  8  1  0
 11 14  2  0
 14 15  1  0
 15 16  1  0
 13 17  2  0
 10 18  2  0
 15 19  1  0
  2 20  1  0
M  END
>  <MOL_ID>
marinedrugs-11-01035-s004

>  <DOI>
10.3390/md11041035

$$$$

File : marinedrugs-11-01035-s004-mod.mol

 20 21  0  0  0  0  0  0  0  0999 V2000
    0.6327    0.9308    0.8360 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6185   -0.3106    0.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7084   -0.7265   -0.5443 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8088    0.0904   -0.6778 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8283    1.3419   -0.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7280    1.7557    0.7091 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5548    4.1110   -0.3541 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8376    3.5614   -0.2540 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    2.2178   -0.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3787    5.4306   -0.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5445    6.2697    0.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8366    5.7685    0.0097 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0078    4.4496   -0.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3682    7.4967    0.7118 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5555    8.2965    1.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7674    9.4914    0.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1242    3.9988   -0.3974 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2701    5.9240   -0.2118 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3009    8.7981    2.6055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4641   -1.1202    0.3395 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  8  1  0
 11 14  2  0
 14 15  1  0
 15 16  1  0
 13 17  2  0
 10 18  2  0
 15 19  1  0
  2 20  1  0
M  END
>  <MOL_ID>
marinedrugs-11-01035-s004-mod

>  <DOI>
10.3390/md11041035

$$$$

File : marinedrugs-11-01035-s003.mol

 21 22  0  0  0  0  0  0  0  0999 V2000
   -3.2151    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.6188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  8  1  0
 10 14  2  0
 15 16  1  0
 16 11  2  0
 13 17  2  0
 15 18  1  0
 18 19  1  0
 12 20  1  0
 15 21  1  6
M  END
>  <MOL_ID>
marinedrugs-11-01035-s003

>  <DOI>
10.3390/md11041035

$$$$

File : marinedrugs-11-01035-s003-mod.mol

 21 22  0  0  0  0  0  0  0  0999 V2000
    0.0184    1.1475    0.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0259   -0.0721   -0.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2067   -0.5867   -0.6843 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3859    0.1131   -0.5403 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3867    1.3465    0.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1891    1.8598    0.6286 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5087    4.1041   -0.3472 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6446    3.4453    0.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6403    2.0994    0.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4156    5.4447   -0.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5173    6.1914    0.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7544    5.5631    0.6106 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8449    4.2231    0.4771 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4333    6.0327   -0.6312 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9483    8.0439    0.8409 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3355    7.4558    0.8121 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9120    3.6619    0.6409 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8298    9.1242   -0.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4834    9.6001   -0.2871 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9397    6.3535    0.9521 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6852    8.6627    2.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  8  1  0
 10 14  2  0
 15 16  1  0
 16 11  2  0
 13 17  2  0
 15 18  1  0
 18 19  1  0
 12 20  1  0
 15 21  1  0
M  END
>  <MOL_ID>
marinedrugs-11-01035-s003-mod

>  <DOI>
10.3390/md11041035

$$$$

File : marinedrugs-11-01035-s002.mol

 21 22  0  0  0  0  0  0  0  0999 V2000
   -3.2151    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.6188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  8  1  0
 10 14  2  0
 15 16  1  0
 16 11  2  0
 13 17  2  0
 15 18  1  1
 15 19  1  0
 19 20  1  0
 12 21  1  0
M  END
>  <MOL_ID>
marinedrugs-11-01035-s002

>  <DOI>
10.3390/md11041035

$$$$

File : marinedrugs-11-01035-s002-mod.mol

 21 22  0  0  0  0  0  0  0  0999 V2000
    0.0210    1.1460    0.4790 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0286   -0.0742   -0.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2092   -0.5886   -0.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3882    0.1118   -0.5391 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3890    1.3457    0.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1916    1.8589    0.6294 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5087    4.1035   -0.3458 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6457    3.4452    0.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6424    2.0993    0.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4150    5.4441   -0.2188 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5172    6.1911    0.4201 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7550    5.5634    0.6094 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8460    4.2235    0.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4317    6.0317   -0.6272 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9480    8.0430    0.8432 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3353    7.4552    0.8139 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9138    3.6629    0.6371 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8296    9.1246   -0.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6846    8.6602    2.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3311    9.1137    2.2854 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9403    6.3543    0.9496 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  8  1  0
 10 14  2  0
 15 16  1  0
 16 11  2  0
 13 17  2  0
 15 18  1  0
 15 19  1  0
 19 20  1  0
 12 21  1  0
M  END
>  <MOL_ID>
marinedrugs-11-01035-s002-mod

>  <DOI>
10.3390/md11041035

$$$$

File : marinedrugs-11-00870-s001.mol

 58 62  0  0  0  0  0  0  0  0999 V2000
   -2.8381    0.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4558    0.0155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6316   -0.0209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9465   -0.4888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3287    0.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1530    0.0945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0029    1.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7854    1.6322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4031    1.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2383    0.2769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3855   -0.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1371   -1.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6823   -1.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4332   -1.3790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9559   -0.7406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1364   -0.8360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9775   -0.7359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1175    1.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3460   -0.4334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0990   -1.6096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6468   -2.1759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1695    0.0563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1122    1.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5295    0.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3544    0.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0670    0.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6498    1.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    1.0172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3643    0.6191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1893    0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8979    2.2386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1008    2.4513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5180    1.8673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7324    1.0707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8035    2.2798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4748    0.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1893    0.0547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7604    0.0547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0459    0.4672    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7337   -2.4513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3171   -1.8679    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7337   -1.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9005   -2.4513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9005   -1.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6973   -1.4981    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7971   -0.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5116   -0.7992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0826   -0.7992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6319   -0.3867    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    3.5109    0.0503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0942   -0.5331    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6776    0.0503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5109   -1.1165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6776   -1.1165    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.4459    1.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2686    0.8371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1604    0.8371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8749    1.2496    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  1  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  2  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 11  1  0
  5 17  1  0
 17 12  1  0
  9 18  1  0
  3 19  1  0
 13 20  1  0
 14 21  1  0
 15 22  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 23  1  0
 25 22  1  0
 27 29  1  0
 29 30  1  0
 23 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 24  1  0
 33 35  1  0
  9 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
  4 40  1  0
 40 41  1  0
 41 42  2  0
 41 43  2  0
 41 44  1  0
 44 45  1  0
 11 46  1  0
 46 47  2  0
 46 48  1  0
 48 49  1  0
 26 50  1  0
 50 51  1  0
 51 52  2  0
 51 53  2  0
 51 54  1  0
 33 55  1  0
 55 56  2  0
 55 57  1  0
 57 58  1  0
M  CHG  1  54  -1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  36  37  38  39
M  SBL   1  1  40
M  SMT   1 COONa
M  SBV   1 40   -8.5049    5.6172
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  6  40  41  42  43  44  45
M  SBL   2  1  44
M  SMT   2 OSO3Na
M  SBV   2 44   -7.2204    4.2728
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  4  46  47  48  49
M  SBL   3  1  50
M  SMT   3 COONa
M  SBV   3 50   -8.6157    6.3319
M  STY  1   4 SUP
M  SLB  1   4   4
M  SAL   4  5  50  51  52  53  54
M  SBL   4  1  54
M  SMT   4 OSO3-
M  SBV   4 54   -7.9892    5.8379
M  STY  1   5 SUP
M  SLB  1   5   5
M  SAL   5  4  55  56  57  58
M  SBL   5  1  59
M  SMT   5 COONa
M  SBV   5 59   -8.5052    5.6176
M  END
>  <MOL_ID>
marinedrugs-11-00870-s001

>  <DOI>
10.3390/md11030870

$$$$

File : marinedrugs-11-00870-s001-mod.mol

 58 62  0  0  0  0  0  0  0  0999 V2000
    3.0200    1.7182    0.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0310    0.1863    0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1820   -0.3698    1.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7640    0.1342    2.4729 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8199    1.6628    2.4633 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5753    2.1181    1.3360 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8353    2.2710   -1.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2885    1.7479   -2.3018 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2545    0.3215   -2.3677 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5068   -0.2045   -1.2655 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1208    4.1068    1.8614 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4201    3.6082    2.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4392    4.0063    3.9783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2833    5.5261    4.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0108    5.9506    3.3894 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0235    5.5229    2.0263 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4921    2.1855    2.3868 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5961   -0.1102   -3.6796 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8344    0.0856    1.0093 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3600    3.3643    4.6602 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2270    5.9016    5.4663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1277    5.3511    4.0490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5622    4.3390    5.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4167    4.6474    3.7132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3961    5.7729    3.5438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8849    6.9941    4.3325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1059    6.6075    5.7960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0214    5.5103    5.8797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8579    6.2294    6.3803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9310    5.9561    7.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5519    3.1844    5.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0842    2.0775    4.5896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9039    2.3688    3.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9910    3.4606    3.0440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3458    1.1335    2.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6620   -0.2148   -2.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0203   -0.8851   -1.3788 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5176    0.0523   -3.3172 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3532   -0.7002   -3.1601 Na  0  0  0  0  0  0  0  0  0  0  0  0
    1.9368   -0.3046    3.5523 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7039   -0.6403    4.8233 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7693   -1.2411    5.7093 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9045   -1.2785    4.4106 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1157    0.6781    5.4625 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6258    1.6406    6.3646 Na  0  0  0  0  0  0  0  0  0  0  0  0
    0.1209    3.7707    0.3924 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2765    4.6446   -0.4273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0519    2.5004   -0.0055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1995    2.1792   -1.9639 Na  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9053    8.0318    4.2576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4924    9.4351    4.2100 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4237   10.3225    3.7783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5902    9.3984    3.2562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9489    9.7447    5.5560 O   0  5  0  0  0  0  0  0  0  0  0  0
   -5.2321    2.7350    2.5924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4143    3.8512    2.1671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2127    1.8212    2.5211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9294    2.4006    1.6980 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  1  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  2  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 11  1  0
  5 17  1  0
 17 12  1  0
  9 18  1  0
  3 19  1  0
 13 20  1  0
 14 21  1  0
 15 22  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 23  1  0
 25 22  1  0
 27 29  1  0
 29 30  1  0
 23 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 24  1  0
 33 35  1  0
  9 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
  4 40  1  0
 40 41  1  0
 41 42  2  0
 41 43  2  0
 41 44  1  0
 44 45  1  0
 11 46  1  0
 46 47  2  0
 46 48  1  0
 48 49  1  0
 26 50  1  0
 50 51  1  0
 51 52  2  0
 51 53  2  0
 51 54  1  0
 33 55  1  0
 55 56  2  0
 55 57  1  0
 57 58  1  0
M  CHG  1  54  -1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  36  37  38  39
M  SBL   1  1  40
M  SMT   1 COONa
M  SBV   1 40   -8.5049    5.6172
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  6  40  41  42  43  44  45
M  SBL   2  1  44
M  SMT   2 OSO3Na
M  SBV   2 44   -7.2204    4.2728
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  4  46  47  48  49
M  SBL   3  1  50
M  SMT   3 COONa
M  SBV   3 50   -8.6157    6.3319
M  STY  1   4 SUP
M  SLB  1   4   4
M  SAL   4  5  50  51  52  53  54
M  SBL   4  1  54
M  SMT   4 OSO3-
M  SBV   4 54   -7.9892    5.8379
M  STY  1   5 SUP
M  SLB  1   5   5
M  SAL   5  4  55  56  57  58
M  SBL   5  1  59
M  SMT   5 COONa
M  SBV   5 59   -8.5052    5.6176
M  END
>  <MOL_ID>
marinedrugs-11-00870-s001-mod

>  <DOI>
10.3390/md11030870

$$$$

File : marinedrugs-11-00842-s002.mol

 24 24  0  0  0  0  0  0  0  0999 V2000
   -2.4882    2.4234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4882    1.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7737    1.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0593    1.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0593    2.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7737    2.8359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3448    1.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3697    1.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3697    2.4234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3448    2.8359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3448    0.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0841    1.1859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0593   -0.7734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0593   -1.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7737   -2.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4882   -1.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4882   -0.7734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7737   -0.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7737    0.4641    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.0716   -2.1818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7737   -2.8359    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.2027   -0.3609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7986    1.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2027    1.1859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
 10  5  1  0
  7 11  1  0
 12  8  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 13  2  0
 11 13  1  0
 18 19  1  0
 16 20  1  0
 15 21  1  0
 17 22  1  0
 12 23  1  0
  2 24  2  0
M  END
>  <MOL_ID>
marinedrugs-11-00842-s002

>  <DOI>
10.3390/md11030842

$$$$

File : marinedrugs-11-00842-s002-mod.mol

 24 24  0  0  0  0  0  0  0  0999 V2000
   -1.6770    1.9477    0.1608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.6768    0.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1314   -0.4392   -0.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6619   -1.6974   -0.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2556   -1.9653    0.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0199   -2.3885    1.3268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5714   -2.8357   -0.5206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0142   -3.5359   -1.7331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0098   -3.1214   -2.2617 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7229   -1.7402   -0.6764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6679   -3.8267    0.6411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6336   -4.6199   -2.2259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3842   -3.1774    1.7971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6608   -2.6797    2.8650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3133   -2.0783    3.9259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6959   -1.9729    3.9196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4236   -2.4732    2.8451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7635   -3.0754    1.7848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7489   -3.7569    0.3218 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -5.3391   -1.3821    4.9623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3200   -1.4001    5.3851 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -6.7800   -2.3725    2.8347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0407   -5.2431   -3.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1058    0.4498    0.6242 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
 10  5  1  0
  7 11  1  0
 12  8  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 13  2  0
 11 13  1  0
 18 19  1  0
 16 20  1  0
 15 21  1  0
 17 22  1  0
 12 23  1  0
  2 24  2  0
M  END
>  <MOL_ID>
marinedrugs-11-00842-s002-mod

>  <DOI>
10.3390/md11030842

$$$$

File : marinedrugs-11-00842-s001.mol

 23 23  0  0  0  0  0  0  0  0999 V2000
   -3.9296    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.8250    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    1.6500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441    0.8250    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  8  9  1  0
  9  5  1  0
 10 11  1  0
 11  8  1  0
 12 13  1  0
 13 10  1  0
 14 15  2  0
 15 16  1  0
 16 12  1  0
 17 18  1  0
 18 15  1  0
 11 19  2  0
  6 20  1  0
  3 21  1  0
  2 22  1  0
  1 23  1  0
M  END
>  <MOL_ID>
marinedrugs-11-00842-s001

>  <DOI>
10.3390/md11030842

$$$$

File : marinedrugs-11-00842-s001-mod.mol

 23 23  0  0  0  0  0  0  0  0999 V2000
   -0.0167    1.3819    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2177   -0.6804   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4055    0.0342   -0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3808    1.4174   -0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1726    2.0901    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0597   -0.8817   -0.0414 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.0794    2.4518   -1.4032 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6731    2.1927   -0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5873    3.3732   -2.9286 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2135    3.1348   -1.6558 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0104    4.2466   -4.7156 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8201    4.1156   -3.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6727    4.6719   -7.2469 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4854    5.1510   -6.4920 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2978    5.0220   -5.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6711    5.8837   -8.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5552    5.7982   -6.9802 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8993    3.5360   -0.7355 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1453    3.9809    0.0131 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.2408   -2.0405   -0.0203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1656   -0.7014    0.0099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6670    2.3052    0.0225 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  8  9  1  0
  9  5  1  0
 10 11  1  0
 11  8  1  0
 12 13  1  0
 13 10  1  0
 14 15  2  0
 15 16  1  0
 16 12  1  0
 17 18  1  0
 18 15  1  0
 11 19  2  0
  6 20  1  0
  3 21  1  0
  2 22  1  0
  1 23  1  0
M  END
>  <MOL_ID>
marinedrugs-11-00842-s001-mod

>  <DOI>
10.3390/md11030842

$$$$

File : marinedrugs-11-00817-s005.mol

 86 87  0  0  0  0  0  0  0  0999 V2000
   -2.8778    1.1260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8778    0.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1633   -0.1115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4488    1.1260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1633    1.5385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0199    1.1260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7344    1.5385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4090    1.1260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6946    1.5385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8380    1.1260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1235    1.5385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2669    1.1260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5525    1.5385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6959    1.1260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9814    1.5385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1248    0.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1248    1.1260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103    1.5385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103   -0.9365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1248   -1.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8393   -0.9365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8393   -0.1115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9814   -0.9365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6959   -1.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5525   -0.9365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2669   -1.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1235   -0.9365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8380   -1.3490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6946   -0.9365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4090   -1.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7344   -0.9365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0199   -1.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1633   -0.9365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4488   -1.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103   -0.1115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6946    0.7135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1235    0.7135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5525    2.3635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2669    0.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103    2.3635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8393    1.5385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5538   -1.3490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1248   -2.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2669   -2.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5525   -0.1115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4090   -2.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4488   -2.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7467   -1.5198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4611   -0.2823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1235    2.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4090    2.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6946    2.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4090    3.6010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8380    2.7760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1633    2.3635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6903   -3.5971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4048   -4.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1193   -3.5971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1193   -2.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7386   -3.5971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0241   -4.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1675   -3.5971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4531   -4.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5965   -3.5971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8820   -4.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0254   -3.5971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3110   -4.0096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7399   -4.0096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0254   -2.7721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7399   -2.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8338   -4.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1235    2.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6946    2.7721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4090    3.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8380    3.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5525    2.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2669    3.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9814    2.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6959    3.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4090    4.0096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4103    2.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1248    3.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8393    2.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5538    3.1846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1248    4.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8393    1.9471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  4  5  1  0
  5  1  1  0
  6  7  1  0
  7  4  1  0
  8  9  1  0
  9  6  1  0
 10 11  1  0
 11  8  1  0
 12 13  1  0
 13 10  1  0
 14 15  1  0
 15 12  1  0
 16 17  1  0
 17 18  1  0
 18 14  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 16  1  0
 23 24  1  0
 24 19  2  0
 25 26  1  0
 26 23  2  0
 28 25  1  0
 29 30  1  0
 30 27  1  0
 31 32  1  0
 32 29  2  0
  3 33  1  0
 33 34  1  0
 34 31  2  0
 16 35  1  6
  9 36  1  6
 11 37  1  6
 13 38  1  6
 12 39  1  6
 18 40  1  1
 17 41  1  6
 21 42  1  6
 20 43  1  1
 26 44  1  0
 25 45  2  0
 27 28  1  1
 30 46  1  6
 34 47  1  0
 33 48  1  1
  2 49  1  6
 11 50  1  0
 50 51  1  0
 51 52  1  0
 52  9  1  0
 51 53  1  1
 50 54  1  6
  5 55  1  1
 56 57  1  0
 57 58  1  0
 58 59  1  0
 27 59  1  0
 60 61  1  0
 61 56  1  0
 62 63  1  0
 63 60  2  0
 64 65  1  0
 65 62  1  0
 66 67  1  0
 67 64  1  0
 66 68  1  0
 66 69  2  0
 69 70  1  0
 58 71  1  1
 73 74  1  0
 74 72  1  0
 72 75  1  0
 75 76  1  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
  7 73  1  6
 74 80  2  0
 79 81  1  0
 81 82  1  0
 82 83  1  0
 83 84  1  0
 82 85  1  0
 83 86  1  0
M  END
>  <MOL_ID>
marinedrugs-11-00817-s005

>  <DOI>
10.3390/md11030817

$$$$

File : marinedrugs-11-00817-s005-mod.mol

 86 87  0  0  0  0  0  0  0  0999 V2000
   -4.6669    0.0601    0.4342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7006   -1.2953    1.1436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1050   -1.5445    1.6966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2551    1.6415   -0.8925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2998    0.2679   -0.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7761    3.1727   -2.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0460    1.7155   -1.8268 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3684    4.1403   -1.6548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3124    3.3337   -2.6196 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3872    5.1748   -0.8216 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7572    4.3289   -1.9312 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5440    4.9794    1.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2916    4.2922    0.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5900    4.7258    3.6390 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3962    4.0693    2.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1990    2.3355    6.5033 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8235    3.6905    5.9019 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4611    3.8261    4.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5121   -0.6594    9.8861 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2242    0.6678    9.8336 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9058    0.8260    8.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5359    2.1846    7.8736 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4898   -1.9918    9.9640 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1787   -0.7024    9.9156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5243   -3.2951    9.9107 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1413   -2.0445    9.8699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2273   -3.8083    8.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8500   -3.3671    9.6620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1228   -4.0844    6.7855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7505   -3.7915    8.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1576   -3.4808    4.6761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8022   -3.1908    6.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1195   -2.8429    2.5059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7526   -2.5512    3.9372 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6183    2.2562    6.6496 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1621    2.3539   -2.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4088    3.0584   -1.9878 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6559    3.0317    0.2620 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2068    5.2573    2.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7621    4.4028    4.6470 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3334    4.8108    6.8106 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4694   -0.2157    7.5972 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2122    1.7981   10.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6527   -0.7718    9.7240 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1001   -4.3064   10.1699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3590   -4.8566    9.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0575   -1.2005    4.5335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4263   -3.4190    2.4577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7585   -1.2944    2.2181 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9184    5.0459   -3.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2264    4.2366   -4.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2386    4.0090   -3.9915 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2930    4.9543   -5.6045 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3081    5.1746   -3.5793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0829   -0.7484   -1.2017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3142   -7.2789    4.8982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3125   -6.9871    6.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5908   -5.5005    6.6313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7128   -5.2319    8.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0376   -9.0528    3.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0359   -8.7655    4.6671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0024   -9.9156    1.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007   -9.6283    2.6311 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2299   -9.5724   -0.9944 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2316   -9.2807    0.5076 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6250   -9.0947   -2.9631 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4115   -8.9645   -1.6112 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7297   -9.7955   -3.7361 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6763   -8.5539   -3.5120 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9038   -8.6926   -4.9525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4408   -4.6710    6.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0530   -0.3652   -1.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8814    1.1686   -1.1539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2157    0.1896   -1.7866 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6073   -1.4611   -2.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8953   -2.0243   -1.5006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4496   -3.1202   -2.4131 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7377   -3.6835   -1.8094 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2919   -4.7794   -2.7219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6337   -0.2467   -2.8329 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5800   -5.3427   -2.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1343   -6.4386   -3.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5492   -5.8258   -4.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3168   -5.0705   -4.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3512   -7.0872   -2.3677 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9440   -6.6065   -5.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  4  5  1  0
  5  1  1  0
  6  7  1  0
  7  4  1  0
  8  9  1  0
  9  6  1  0
 10 11  1  0
 11  8  1  0
 12 13  1  0
 13 10  1  0
 14 15  1  0
 15 12  1  0
 16 17  1  0
 17 18  1  0
 18 14  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 16  1  0
 23 24  1  0
 24 19  2  0
 25 26  1  0
 26 23  2  0
 28 25  1  0
 29 30  1  0
 30 27  1  0
 31 32  1  0
 32 29  2  0
  3 33  1  0
 33 34  1  0
 34 31  2  0
 16 35  1  0
  9 36  1  0
 11 37  1  0
 13 38  1  0
 12 39  1  0
 18 40  1  0
 17 41  1  0
 21 42  1  0
 20 43  1  0
 26 44  1  0
 25 45  2  0
 27 28  1  0
 30 46  1  0
 34 47  1  0
 33 48  1  0
  2 49  1  0
 11 50  1  0
 50 51  1  0
 51 52  1  0
 52  9  1  0
 51 53  1  0
 50 54  1  0
  5 55  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 27 59  1  0
 60 61  1  0
 61 56  1  0
 62 63  1  0
 63 60  2  0
 64 65  1  0
 65 62  1  0
 66 67  1  0
 67 64  1  0
 66 68  1  0
 66 69  2  0
 69 70  1  0
 58 71  1  0
 73 74  1  0
 74 72  1  0
 72 75  1  0
 75 76  1  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
  7 73  1  0
 74 80  2  0
 79 81  1  0
 81 82  1  0
 82 83  1  0
 83 84  1  0
 82 85  1  0
 83 86  1  0
M  END
>  <MOL_ID>
marinedrugs-11-00817-s005-mod

>  <DOI>
10.3390/md11030817

$$$$

File : marinedrugs-11-00817-s004.mol

 82 83  0  0  0  0  0  0  0  0999 V2000
   -4.2847    1.5385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2847    0.7135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5702    0.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8558    1.5385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5702    1.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4268    1.5385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1413    1.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021    1.5385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7124    1.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4311    1.5385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7166    1.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8600    1.5385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1455    1.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2889    1.5385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5745    1.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7179    0.7135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7179    1.5385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0034    1.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0034   -0.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7179   -0.9365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4324   -0.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4324    0.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5745   -0.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2889   -0.9365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1455   -0.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8600   -0.9365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7166   -0.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4311   -0.9365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7124   -0.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.9365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1413   -0.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4268   -0.9365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5702   -0.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8558   -0.9365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0034    0.3010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7124    1.1260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7166    1.1260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1455    2.7760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8600    0.7135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0034    2.7760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4324    1.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1468   -0.9365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7179   -1.7615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8600   -1.7615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1455    0.3010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -1.7615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8558   -1.7615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1536   -1.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8681    0.1302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7166    2.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021    3.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7124    2.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021    4.0135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4311    3.1885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5702    2.7760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7166   -3.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0021   -3.5971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7124   -3.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7124   -2.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1455   -3.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4311   -3.5971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5745   -3.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8600   -3.5971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0034   -3.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2889   -3.5971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4324   -3.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7179   -3.5971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1468   -3.5971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4324   -2.3596    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1468   -1.9471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1468   -4.4221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4268   -3.5971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5305    3.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1015    3.1846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8160    3.5971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2449    3.5971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9594    3.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6739    3.5971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3883    3.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3883    2.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1028    3.5971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8160    4.4221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  4  5  1  0
  5  1  1  0
  6  7  1  0
  7  4  1  0
  8  9  1  0
  9  6  1  0
 10 11  1  0
 11  8  1  0
 12 13  1  0
 13 10  1  0
 14 15  1  0
 15 12  1  0
 16 17  1  0
 17 18  1  0
 18 14  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 16  1  0
 23 24  1  0
 24 19  2  0
 25 26  1  0
 26 23  2  0
 28 25  1  0
 29 30  1  0
 30 27  1  0
 31 32  1  0
 32 29  2  0
  3 33  1  0
 33 34  1  0
 34 31  2  0
 16 35  1  6
  9 36  1  6
 11 37  1  6
 13 38  1  6
 12 39  1  6
 18 40  1  1
 17 41  1  6
 21 42  1  6
 20 43  1  1
 26 44  1  0
 25 45  2  0
 27 28  1  1
 30 46  1  6
 34 47  1  0
 33 48  1  1
  2 49  1  6
 11 50  1  0
 50 51  1  0
 51 52  1  0
 52  9  1  0
 51 53  1  1
 50 54  1  6
  5 55  1  1
 56 57  1  0
 57 58  1  0
 58 59  1  0
 27 59  1  0
 60 61  1  0
 61 56  1  0
 62 63  1  0
 63 60  2  0
 64 65  1  0
 65 62  1  0
 66 67  1  0
 67 64  1  0
 66 68  1  0
 66 69  2  0
 69 70  1  0
 68 71  1  0
 58 72  1  1
 74 75  1  0
 75 73  1  0
 73 76  1  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
 79 80  1  0
 79 81  1  0
  7 74  1  6
 75 82  2  0
M  END
>  <MOL_ID>
marinedrugs-11-00817-s004

>  <DOI>
10.3390/md11030817

$$$$

File : marinedrugs-11-00817-s004-mod.mol

 82 83  0  0  0  0  0  0  0  0999 V2000
   -3.8944   -0.6169    0.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6815   -1.9861    0.7673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0003   -2.4731    1.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8143    1.2148   -1.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6113   -0.1728   -0.5871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6595    3.0069   -2.5082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6804    1.5122   -2.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3345    4.2780   -2.0084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2613    3.4109   -2.9770 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2083    5.5849   -1.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6613    4.6923   -2.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4921    5.4917    0.9200 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2813    4.8238   -0.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    5.3218    3.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5192    4.6943    1.7272 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7955    2.9520    5.8380 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1844    4.2527    5.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7219    4.5380    3.9110 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7677   -0.3941    9.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2618    1.0294    9.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8405    1.3431    7.7491 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2344    2.6481    7.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9830   -2.0295    9.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4603   -0.6470    9.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1952   -3.6299    9.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6559   -2.2897    9.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4845   -4.3459    7.7428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1142   -3.8998    9.0494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3918   -4.8577    6.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9971   -4.5633    7.6720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6137   -4.3461    4.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2368   -4.0561    5.6094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7720   -3.7869    2.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3825   -3.4946    3.5461 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2155    3.0911    5.9173 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3561    2.5204   -3.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4983    3.5429   -2.4798 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8608    3.4718   -0.2467 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1649    5.5304    1.6802 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9227    5.3066    4.0081 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5600    5.4046    6.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5269    0.2791    6.8482 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0983    1.9786    9.4239 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6679   -1.1528    9.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9812   -4.5396    9.4276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3858   -5.7439    8.5641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8623   -2.2316    4.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9745   -4.5588    2.1052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6975   -1.8773    1.7978 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6410    5.4751   -3.6511 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0277    4.6086   -4.7527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3630    4.1399   -4.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9194    5.3732   -5.9551 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9764    5.8316   -4.0137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2897   -1.1053   -1.6210 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9953   -7.3942    4.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9487   -7.2003    5.6000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3960   -5.8099    5.9196 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2323   -5.6618    7.4336 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5938   -8.9757    2.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5480   -8.7846    3.7634 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7639   -9.5011    0.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7181   -9.3100    1.6858 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8996   -8.8004   -1.9206 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8530   -8.6065   -0.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1705   -7.9481   -3.8465 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9424   -7.9438   -2.4907 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4199   -8.7563   -4.6673 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0983   -7.1860   -4.3537 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2592   -7.1891   -5.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7294   -9.3235   -4.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3662   -4.7447    5.4049 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7104   -0.1192   -1.7525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4124    1.1303   -1.5856 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3685    0.3003   -2.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3920   -1.0593   -2.7488 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7544   -1.4853   -2.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4359   -2.4253   -3.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7983   -2.8513   -2.6438 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4253   -3.8871   -3.5793 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7144   -1.6296   -2.5483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0045   -0.1104   -3.3682 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  4  5  1  0
  5  1  1  0
  6  7  1  0
  7  4  1  0
  8  9  1  0
  9  6  1  0
 10 11  1  0
 11  8  1  0
 12 13  1  0
 13 10  1  0
 14 15  1  0
 15 12  1  0
 16 17  1  0
 17 18  1  0
 18 14  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 16  1  0
 23 24  1  0
 24 19  2  0
 25 26  1  0
 26 23  2  0
 28 25  1  0
 29 30  1  0
 30 27  1  0
 31 32  1  0
 32 29  2  0
  3 33  1  0
 33 34  1  0
 34 31  2  0
 16 35  1  0
  9 36  1  0
 11 37  1  0
 13 38  1  0
 12 39  1  0
 18 40  1  0
 17 41  1  0
 21 42  1  0
 20 43  1  0
 26 44  1  0
 25 45  2  0
 27 28  1  0
 30 46  1  0
 34 47  1  0
 33 48  1  0
  2 49  1  0
 11 50  1  0
 50 51  1  0
 51 52  1  0
 52  9  1  0
 51 53  1  0
 50 54  1  0
  5 55  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 27 59  1  0
 60 61  1  0
 61 56  1  0
 62 63  1  0
 63 60  2  0
 64 65  1  0
 65 62  1  0
 66 67  1  0
 67 64  1  0
 66 68  1  0
 66 69  2  0
 69 70  1  0
 68 71  1  0
 58 72  1  0
 74 75  1  0
 75 73  1  0
 73 76  1  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
 79 80  1  0
 79 81  1  0
  7 74  1  0
 75 82  2  0
M  END
>  <MOL_ID>
marinedrugs-11-00817-s004-mod

>  <DOI>
10.3390/md11030817

$$$$

File : marinedrugs-11-00817-s003.mol

 80 81  0  0  0  0  0  0  0  0999 V2000
   -4.2847    1.0611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2847    0.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5702   -0.1764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8558    1.0611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5702    1.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4268    1.0611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1413    1.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021    1.0611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7124    1.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4311    1.0611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7166    1.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8600    1.0611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1455    1.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2889    1.0611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5745    1.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7179    0.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7179    1.0611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0034    1.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0034   -1.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7179   -1.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4324   -1.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4324   -0.1764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5745   -1.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2889   -1.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1455   -1.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8600   -1.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7166   -1.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4311   -1.4139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7124   -1.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -1.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1413   -1.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4268   -1.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5702   -1.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8558   -1.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0034   -0.1764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7124    0.6486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7166    0.6486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1455    2.2986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8600    0.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0034    2.2986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4324    1.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1468   -1.4139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7179   -2.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8600   -2.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1455   -0.1764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -2.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8558   -2.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1536   -1.5848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8681   -0.3473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7166    2.2986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021    2.7111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7124    2.2986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021    3.5361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4311    2.7111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5702    2.2986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7166   -3.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0021   -4.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7124   -3.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7124   -2.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1455   -3.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4311   -4.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5745   -3.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8600   -4.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0034   -3.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2889   -4.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4324   -3.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7179   -4.0746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1468   -4.0746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4324   -2.8371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1468   -2.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1468   -4.8996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4268   -4.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6021    3.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6021    2.8371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1731    3.6621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8876    4.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3165    4.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0310    3.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8876    4.8996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3165    4.8996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  4  5  1  0
  5  1  1  0
  6  7  1  0
  7  4  1  0
  8  9  1  0
  9  6  1  0
 10 11  1  0
 11  8  1  0
 12 13  1  0
 13 10  1  0
 14 15  1  0
 15 12  1  0
 16 17  1  0
 17 18  1  0
 18 14  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 16  1  0
 23 24  1  0
 24 19  2  0
 25 26  1  0
 26 23  2  0
 28 25  1  0
 29 30  1  0
 30 27  1  0
 31 32  1  0
 32 29  2  0
  3 33  1  0
 33 34  1  0
 34 31  2  0
 16 35  1  6
  9 36  1  6
 11 37  1  6
 13 38  1  6
 12 39  1  6
 18 40  1  1
 17 41  1  6
 21 42  1  6
 20 43  1  1
 26 44  1  0
 25 45  2  0
 27 28  1  1
 30 46  1  6
 34 47  1  0
 33 48  1  1
  2 49  1  6
 11 50  1  0
 50 51  1  0
 51 52  1  0
 52  9  1  0
 51 53  1  1
 50 54  1  6
  5 55  1  1
 56 57  1  0
 57 58  1  0
 58 59  1  0
 27 59  1  0
 60 61  1  0
 61 56  1  0
 62 63  1  0
 63 60  2  0
 64 65  1  0
 65 62  1  0
 66 67  1  0
 67 64  1  0
 66 68  1  0
 66 69  2  0
 69 70  1  0
 68 71  1  0
 58 72  1  1
 73 74  1  0
 75 76  1  0
 76 73  1  0
 73 77  1  0
 77 78  1  0
  7 75  1  6
 76 79  2  0
 77 80  1  0
M  END
>  <MOL_ID>
marinedrugs-11-00817-s003

>  <DOI>
10.3390/md11030817

$$$$

File : marinedrugs-11-00817-s003-mod.mol

 80 81  0  0  0  0  0  0  0  0999 V2000
   -3.4855   -0.5411    0.8567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2049   -1.9219    1.4534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4551   -2.4267    2.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5478    1.3210   -0.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2809   -0.0774    0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5352    3.1438   -1.9078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5193    1.6429   -1.6102 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4957    4.4138   -1.5856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1923    3.5633   -2.5067 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4361    5.7133   -0.9640 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7817    4.8405   -2.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9290    5.5837    1.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5840    4.9418   -0.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3302    5.3760    3.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0341    4.7752    1.7179 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7218    2.9579    5.6438 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0579    4.2659    5.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4507    4.5813    3.7662 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0414   -0.4576    8.9798 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5270    0.9684    8.9340 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9629    1.3119    7.5080 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3042    2.6242    7.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2808   -2.1028    9.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7500   -0.7180    9.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5038   -3.7105    9.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9574   -2.3682    9.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6836   -4.4044    8.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1824   -3.9825    9.2948 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3632   -4.8951    6.7176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8279   -4.6271    8.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7846   -4.3491    4.8293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2701   -4.0849    6.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1492   -3.7539    2.8734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6189   -3.4880    4.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1422    3.1019    5.5826 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4124    2.6780   -2.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6030    3.6979   -2.2868 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1885    3.5844   -0.1034 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6849    5.6015    1.9247 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6533    5.3532    3.7574 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5228    5.4009    6.1257 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5629    0.2644    6.6220 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3964    1.9064    9.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9662   -1.2350    9.3952 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3068   -4.6201    9.4475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1219   -5.8269    9.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0322   -2.2406    4.9968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3452   -4.5307    2.9632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1224   -1.8290    2.3817 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6274    5.6489   -3.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9086    4.8016   -4.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4303    4.3182   -3.8170 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6779    5.5892   -5.5483 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9187    6.0186   -3.8148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0626   -0.9879   -1.0445 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8553   -7.3367    4.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9271   -7.1929    5.6850 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4146   -5.8097    6.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3690   -5.7107    7.6173 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2970   -8.8617    2.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3677   -8.7199    3.7572 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2990   -9.3267    0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3698   -9.1850    1.5798 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2765   -8.5650   -2.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3483   -8.4212   -0.5668 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4046   -7.6590   -4.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2812   -7.6980   -2.7088 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3475   -6.8453   -4.6599 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6278   -8.3935   -4.8231 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8281   -8.4326   -6.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2562   -6.0601   -3.8208 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3533   -4.7354    5.5383 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8765   -0.0320   -1.5276 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5928   -0.5395   -2.7055 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1969    1.2551   -1.1531 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4924    0.4062   -1.9317 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7744   -1.1392   -0.4766 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1241   -2.3758   -1.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0031   -0.0065   -2.9564 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1749   -1.4973    0.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  4  5  1  0
  5  1  1  0
  6  7  1  0
  7  4  1  0
  8  9  1  0
  9  6  1  0
 10 11  1  0
 11  8  1  0
 12 13  1  0
 13 10  1  0
 14 15  1  0
 15 12  1  0
 16 17  1  0
 17 18  1  0
 18 14  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 16  1  0
 23 24  1  0
 24 19  2  0
 25 26  1  0
 26 23  2  0
 28 25  1  0
 29 30  1  0
 30 27  1  0
 31 32  1  0
 32 29  2  0
  3 33  1  0
 33 34  1  0
 34 31  2  0
 16 35  1  0
  9 36  1  0
 11 37  1  0
 13 38  1  0
 12 39  1  0
 18 40  1  0
 17 41  1  0
 21 42  1  0
 20 43  1  0
 26 44  1  0
 25 45  2  0
 27 28  1  0
 30 46  1  0
 34 47  1  0
 33 48  1  0
  2 49  1  0
 11 50  1  0
 50 51  1  0
 51 52  1  0
 52  9  1  0
 51 53  1  0
 50 54  1  0
  5 55  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 27 59  1  0
 60 61  1  0
 61 56  1  0
 62 63  1  0
 63 60  2  0
 64 65  1  0
 65 62  1  0
 66 67  1  0
 67 64  1  0
 66 68  1  0
 66 69  2  0
 69 70  1  0
 68 71  1  0
 58 72  1  0
 73 74  1  0
 75 76  1  0
 76 73  1  0
 73 77  1  0
 77 78  1  0
  7 75  1  0
 76 79  2  0
 77 80  1  0
M  END
>  <MOL_ID>
marinedrugs-11-00817-s003-mod

>  <DOI>
10.3390/md11030817

$$$$

File : marinedrugs-11-00817-s002.mol

 79 80  0  0  0  0  0  0  0  0999 V2000
   -4.2847    1.7428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2847    0.9178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5702    0.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8558    1.7428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5702    2.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4268    1.7428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1413    2.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021    1.7428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7124    2.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4311    1.7428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7166    2.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8600    1.7428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1455    2.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2889    1.7428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5745    2.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7179    0.9178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7179    1.7428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0034    2.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0034   -0.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7179   -0.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4324   -0.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4324    0.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5745   -0.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2889   -0.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1455   -0.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8600   -0.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7166   -0.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4311   -0.7322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7124   -0.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1413   -0.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4268   -0.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5702   -0.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8558   -0.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0034    0.5053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1413    2.9803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7124    1.3303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7166    1.3303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1455    2.9803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8600    0.9178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0034    2.9803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4324    2.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1468   -0.7322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7179   -1.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8600   -1.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1455    0.5053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -1.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8558   -1.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1536   -0.9031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8681    0.3344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7166    2.9803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021    3.3928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7124    2.9803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021    4.2178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4311    3.3928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5702    2.9803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2847    3.3928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9992    2.9803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7137    3.3928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4281    2.9803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2847    4.2178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7137    4.2178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7166   -2.9803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0021   -3.3928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7124   -2.9803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7124   -2.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1455   -2.9803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4311   -3.3928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5745   -2.9803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8600   -3.3928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0034   -2.9803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2889   -3.3928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4324   -2.9803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7179   -3.3928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1468   -3.3928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4324   -2.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1468   -1.7428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1468   -4.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4268   -3.3928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  4  5  1  0
  5  1  1  0
  6  7  1  0
  7  4  1  0
  8  9  1  0
  9  6  1  0
 10 11  1  0
 11  8  1  0
 12 13  1  0
 13 10  1  0
 14 15  1  0
 15 12  1  0
 16 17  1  0
 17 18  1  0
 18 14  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 16  1  0
 23 24  1  0
 24 19  2  0
 25 26  1  0
 26 23  2  0
 28 25  1  0
 29 30  1  0
 30 27  1  0
 31 32  1  0
 32 29  2  0
  3 33  1  0
 33 34  1  0
 34 31  2  0
 16 35  1  6
  7 36  1  6
  9 37  1  6
 11 38  1  6
 13 39  1  6
 12 40  1  6
 18 41  1  1
 17 42  1  6
 21 43  1  6
 20 44  1  1
 26 45  1  0
 25 46  2  0
 27 28  1  1
 30 47  1  6
 34 48  1  0
 33 49  1  1
  2 50  1  6
 11 51  1  0
 51 52  1  0
 52 53  1  0
 53  9  1  0
 52 54  1  1
 51 55  1  6
  5 56  1  1
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 57 61  2  0
 59 62  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 27 66  1  0
 67 68  1  0
 68 63  1  0
 69 70  1  0
 70 67  2  0
 71 72  1  0
 72 69  1  0
 73 74  1  0
 74 71  1  0
 73 75  1  0
 73 76  2  0
 76 77  1  0
 75 78  1  0
 65 79  1  1
M  END
>  <MOL_ID>
marinedrugs-11-00817-s002

>  <DOI>
10.3390/md11030817

$$$$

File : marinedrugs-11-00817-s002-mod.mol

 79 80  0  0  0  0  0  0  0  0999 V2000
   -4.7031   -0.7970    1.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1952   -2.2035    1.6358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1762   -2.8909    2.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2759    1.2773   -0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7901   -0.1438    0.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7749    3.3197   -1.3752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5947    1.8029   -1.2838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8075    4.7223   -1.4308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6667    3.9175   -2.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1510    6.1142   -1.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7155    5.3068   -2.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1281    5.9044    0.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4737    5.3818   -0.9408 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0376    5.6026    1.9233 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4198    5.1283    0.6067 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1950    3.0585    3.7014 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3663    4.3414    3.6236 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3404    4.8427    2.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6255   -0.7403    6.6411 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9992    0.7197    6.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0184    1.2506    5.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1949    2.5381    5.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0935   -2.5522    7.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4549   -1.1349    7.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5092   -4.3148    7.5083 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8601   -2.9417    7.5282 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4409   -5.0200    6.6106 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2360   -4.6939    7.7528 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8488   -5.5473    5.8267 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0201   -5.3823    7.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7514   -4.9305    4.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9099   -4.7680    5.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6202   -4.2527    3.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7557   -4.0903    4.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5369    3.3330    3.2942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2007    1.4917   -1.2372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0869    3.1152   -2.6985 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0734    4.2742   -2.7371 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2260    3.9804   -0.8114 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1679    5.7171    1.5158 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4510    5.7142    1.9565 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9929    5.4089    4.5229 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4567    0.2725    4.3394 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9724    1.5032    7.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8603   -1.9143    7.9934 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3569   -5.1541    7.2699 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0467   -6.6928    7.8360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0271   -2.9704    5.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7026   -5.1373    3.3053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9114   -2.1150    2.2571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2541    6.2313   -3.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1780    5.4409   -4.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2886    4.7840   -3.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7571    6.3255   -5.1249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1631    6.7635   -3.9891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8168   -0.9233   -0.9532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9108   -1.9070   -1.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8780   -2.7582   -2.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7777   -3.7809   -2.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5609   -4.6539   -3.1883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1217   -2.1099   -0.1771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0906   -3.8150   -1.1987 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2446   -7.0858    2.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6373   -7.0980    3.6154 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7602   -6.1078    4.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0663   -6.2098    5.8798 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7350   -8.0640   -0.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1218   -8.0760    1.3679 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2554   -7.8220   -2.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6421   -7.8340   -1.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2921   -6.4837   -4.5712 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6847   -6.4959   -3.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4539   -4.9729   -6.5056 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7032   -5.2139   -5.1752 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8397   -3.7812   -7.0724 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8517   -5.8741   -7.2295 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6861   -5.6657   -8.6701 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6145   -2.8149   -6.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0511   -4.6860    3.8998 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  4  5  1  0
  5  1  1  0
  6  7  1  0
  7  4  1  0
  8  9  1  0
  9  6  1  0
 10 11  1  0
 11  8  1  0
 12 13  1  0
 13 10  1  0
 14 15  1  0
 15 12  1  0
 16 17  1  0
 17 18  1  0
 18 14  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 16  1  0
 23 24  1  0
 24 19  2  0
 25 26  1  0
 26 23  2  0
 28 25  1  0
 29 30  1  0
 30 27  1  0
 31 32  1  0
 32 29  2  0
  3 33  1  0
 33 34  1  0
 34 31  2  0
 16 35  1  0
  7 36  1  0
  9 37  1  0
 11 38  1  0
 13 39  1  0
 12 40  1  0
 18 41  1  0
 17 42  1  0
 21 43  1  0
 20 44  1  0
 26 45  1  0
 25 46  2  0
 27 28  1  0
 30 47  1  0
 34 48  1  0
 33 49  1  0
  2 50  1  0
 11 51  1  0
 51 52  1  0
 52 53  1  0
 53  9  1  0
 52 54  1  0
 51 55  1  0
  5 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 57 61  2  0
 59 62  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 27 66  1  0
 67 68  1  0
 68 63  1  0
 69 70  1  0
 70 67  2  0
 71 72  1  0
 72 69  1  0
 73 74  1  0
 74 71  1  0
 73 75  1  0
 73 76  2  0
 76 77  1  0
 75 78  1  0
 65 79  1  0
M  END
>  <MOL_ID>
marinedrugs-11-00817-s002-mod

>  <DOI>
10.3390/md11030817

$$$$

File : marinedrugs-11-00800-s007.mol

 21 21  0  0  0  0  0  0  0  0999 V2000
    0.3574    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7864   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7864    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5009   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2153   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2153    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5009    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0715   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3570   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5004   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0715    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5009    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5009   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574   -1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2153   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
 11 12  1  0
 12  2  1  0
 13 14  2  0
 14 11  1  0
 11 15  2  0
  3 16  2  0
 10 17  2  0
  7 18  1  6
  2 19  1  1
  6 20  1  1
 13 21  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  1  20
M  SBL   1  1  20
M  SMT   1 Me
M  SBV   1 20   -7.0750    5.9813
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  1  21
M  SBL   2  1  21
M  SMT   2 Me
M  SBV   2 21   -7.7899    4.7438
M  END
>  <MOL_ID>
marinedrugs-11-00800-s007

>  <DOI>
10.3390/md11030800

$$$$

File : marinedrugs-11-00800-s007-mod.mol

 21 21  0  0  0  0  0  0  0  0999 V2000
   -0.0187    1.5258    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2641   -0.5178    1.3935 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6585   -1.5379    2.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0816    1.6761    1.2334 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4167    2.0554   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4341   -0.8948    3.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9319   -1.1391    2.9660 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5913    0.1350    2.4341 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8716    0.5917    1.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3427   -1.6487   -1.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3035   -0.4680   -0.4444 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6641   -3.3463   -2.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6254   -2.1806   -1.5745 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3171   -2.2732   -1.2815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2165   -0.1119    2.0151 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0053   -0.0185    0.1571 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0144   -1.4720    4.3988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7675   -0.3741   -0.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3968    3.5805   -0.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9795   -3.8918   -2.7085 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
 11 12  1  0
 12  2  1  0
 13 14  2  0
 14 11  1  0
 11 15  2  0
  3 16  2  0
 10 17  2  0
  7 18  1  0
  2 19  1  0
  6 20  1  0
 13 21  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  1  20
M  SBL   1  1  20
M  SMT   1 Me
M  SBV   1 20   -7.0750    5.9813
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  1  21
M  SBL   2  1  21
M  SMT   2 Me
M  SBV   2 21   -7.7899    4.7438
M  END
>  <MOL_ID>
marinedrugs-11-00800-s007-mod

>  <DOI>
10.3390/md11030800

$$$$

File : marinedrugs-11-00800-s006.mol

 34 35  0  0  0  0  0  0  0  0999 V2000
   -3.4655    2.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4655    1.2234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7510    0.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0365    1.2234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0365    2.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7510    2.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3221    0.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6076    1.2234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6076    2.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3221    2.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8213    2.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1069    2.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2503    2.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5358    2.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6792    2.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9648    2.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6790    0.4266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6790   -0.3984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3935   -0.8109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9645   -1.6359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9645   -0.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9645   -3.2859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2501   -2.8734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2501   -2.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5356   -3.2859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7510   -0.0141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1800    2.4609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7510    3.2859    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0365    0.3984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3935    2.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2910    1.2234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6791   -2.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9635    3.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5349    3.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 11 12  2  0
 12  9  1  0
 13 14  2  0
 14 11  1  0
 15 16  1  0
 16 13  1  0
 17 18  1  0
 18 19  2  0
 20 21  2  0
 21 18  1  0
 22 23  2  0
 23 24  1  0
 24 20  1  0
 23 25  1  0
  3 26  2  0
  1 27  2  0
  6 28  1  0
  4 29  1  0
  2 17  1  0
 15 30  1  0
  2 31  1  0
 20 32  1  0
 16 33  1  0
 14 34  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  1  30
M  SBL   1  1  31
M  SMT   1 Me
M  SBV   1 31   -6.8424    7.1016
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  1  31
M  SBL   2  1  32
M  SMT   2 Me
M  SBV   2 32   -8.3822    6.6891
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  1  32
M  SBL   3  1  33
M  SMT   3 Me
M  SBV   3 33   -8.2712    6.2773
M  STY  1   4 SUP
M  SLB  1   4   4
M  SAL   4  1  33
M  SBL   4  1  34
M  SMT   4 Me
M  SBV   4 34   -7.5579    7.5141
M  STY  1   5 SUP
M  SLB  1   5   5
M  SAL   5  1  34
M  SBL   5  1  35
M  SMT   5 Me
M  SBV   5 35   -7.5576    7.5141
M  END
>  <MOL_ID>
marinedrugs-11-00800-s006

>  <DOI>
10.3390/md11030800

$$$$

File : marinedrugs-11-00800-s006-mod.mol

 34 35  0  0  0  0  0  0  0  0999 V2000
   -0.1354    0.0735    0.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1413   -1.3742    0.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6393   -1.5506   -0.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3518   -0.5667   -0.9541 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9760    0.8307   -0.5204 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7730    1.0749    0.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8678   -0.7282   -0.8216 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4959    0.3227   -1.5677 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1387    1.5907   -1.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8927    1.8660   -0.7231 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2740    2.3867   -2.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0503    2.6467   -1.4804 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4224    3.2230   -2.7497 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2171    3.4791   -2.2346 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6521    4.1784   -2.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3696    4.3559   -3.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3399   -2.2126    1.1841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6567   -2.1519    1.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3826   -1.4184    0.8244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4841   -2.8167    2.9172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2144   -2.9727    2.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4890   -2.1201    5.4638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0100   -3.1965    5.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1067   -3.7726    3.9019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5027   -3.8791    6.3365 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2346   -2.4348    0.5124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1822    0.3726    0.9605 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3697    2.7145    0.5020 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9489   -0.7745   -2.3093 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5614    5.3910   -2.4441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5616   -1.7605   -1.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2992   -1.6842    2.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7094    4.3544   -4.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8294    4.8945   -1.8920 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 11 12  2  0
 12  9  1  0
 13 14  2  0
 14 11  1  0
 15 16  1  0
 16 13  1  0
 17 18  1  0
 18 19  2  0
 20 21  2  0
 21 18  1  0
 22 23  2  0
 23 24  1  0
 24 20  1  0
 23 25  1  0
  3 26  2  0
  1 27  2  0
  6 28  1  0
  4 29  1  0
  2 17  1  0
 15 30  1  0
  2 31  1  0
 20 32  1  0
 16 33  1  0
 14 34  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  1  30
M  SBL   1  1  31
M  SMT   1 Me
M  SBV   1 31   -6.8424    7.1016
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  1  31
M  SBL   2  1  32
M  SMT   2 Me
M  SBV   2 32   -8.3822    6.6891
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  1  32
M  SBL   3  1  33
M  SMT   3 Me
M  SBV   3 33   -8.2712    6.2773
M  STY  1   4 SUP
M  SLB  1   4   4
M  SAL   4  1  33
M  SBL   4  1  34
M  SMT   4 Me
M  SBV   4 34   -7.5579    7.5141
M  STY  1   5 SUP
M  SLB  1   5   5
M  SAL   5  1  34
M  SBL   5  1  35
M  SMT   5 Me
M  SBV   5 35   -7.5576    7.5141
M  END
>  <MOL_ID>
marinedrugs-11-00800-s006-mod

>  <DOI>
10.3390/md11030800

$$$$

File : marinedrugs-11-00800-s005.mol

 36 37  0  0  0  0  0  0  0  0999 V2000
   -3.4655    2.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4655    1.2234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7510    0.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0365    1.2234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0365    2.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7510    2.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3221    0.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6076    1.2234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6076    2.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3221    2.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8213    2.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1069    2.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2503    2.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5358    2.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6792    2.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9648    2.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6790    0.4266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6790   -0.3984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3935   -0.8109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9645   -1.6359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9645   -0.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9645   -3.2859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2501   -2.8734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2501   -2.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5356   -3.2859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7510   -0.0141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1800    2.4609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7510    3.2859    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1069    0.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1069   -0.0141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8213   -0.4266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3935    2.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9635    3.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5349    3.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2910    1.2234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6791   -2.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 11 12  2  0
 12  9  1  0
 13 14  2  0
 14 11  1  0
 15 16  1  0
 16 13  1  0
  2 17  1  6
 17 18  1  0
 18 19  2  0
 20 21  2  0
 21 18  1  0
 22 23  2  0
 23 24  1  0
 24 20  1  0
 23 25  1  0
  3 26  2  0
  1 27  2  0
  6 28  1  0
  8 29  1  0
 29 30  1  0
 30 31  1  0
 15 32  1  0
 16 33  1  0
 14 34  1  0
  2 35  1  1
 20 36  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  1  32
M  SBL   1  1  33
M  SMT   1 Me
M  SBV   1 33   -6.7393    7.1016
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  1  33
M  SBL   2  1  34
M  SMT   2 Me
M  SBV   2 34   -7.4548    7.5141
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  1  34
M  SBL   3  1  35
M  SMT   3 Me
M  SBV   3 35   -7.4545    7.5141
M  STY  1   4 SUP
M  SLB  1   4   4
M  SAL   4  1  35
M  SBL   4  1  36
M  SMT   4 Me
M  SBV   4 36   -8.2790    6.6891
M  STY  1   5 SUP
M  SLB  1   5   5
M  SAL   5  1  36
M  SBL   5  1  37
M  SMT   5 Me
M  SBV   5 37   -8.1681    6.2773
M  END
>  <MOL_ID>
marinedrugs-11-00800-s005

>  <DOI>
10.3390/md11030800

$$$$

File : marinedrugs-11-00800-s005-mod.mol

 36 37  0  0  0  0  0  0  0  0999 V2000
   -0.9013    2.3752   -0.9258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2789    0.9182   -0.9722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734    0.0779   -0.5948 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2080    0.4757   -1.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4187    1.9168   -1.4391 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3794    2.8126   -1.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1969   -0.4198   -1.5104 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3590    0.0228   -2.0308 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6087    1.3565   -2.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6625    2.3239   -1.9479 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2063    3.0786   -2.8858 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9078    1.7654   -2.7661 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7462    4.7855   -3.6530 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4517    3.4896   -3.5349 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8060    6.0699   -5.4905 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0626    5.2073   -4.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7106    0.5715   -2.3145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7751    1.2368   -2.8059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3272    2.0833   -2.1309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3895    1.5043   -4.5971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2680    0.9384   -4.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0771   -0.4399   -5.1824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7588    0.1897   -6.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7993    1.3451   -6.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2597   -0.1400   -7.3642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1637   -0.8704    0.1573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7615    3.1972   -0.6601 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7101    4.5169   -1.1726 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.3903   -0.9532   -2.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1626   -1.4287   -3.8277 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3476   -0.3336   -4.7269 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1373    6.3945   -6.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8567    6.0147   -3.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4015    2.4492   -4.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4163    0.6532    0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2497    2.3043   -3.6531 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 11 12  2  0
 12  9  1  0
 13 14  2  0
 14 11  1  0
 15 16  1  0
 16 13  1  0
  2 17  1  0
 17 18  1  0
 18 19  2  0
 20 21  2  0
 21 18  1  0
 22 23  2  0
 23 24  1  0
 24 20  1  0
 23 25  1  0
  3 26  2  0
  1 27  2  0
  6 28  1  0
  8 29  1  0
 29 30  1  0
 30 31  1  0
 15 32  1  0
 16 33  1  0
 14 34  1  0
  2 35  1  0
 20 36  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  1  32
M  SBL   1  1  33
M  SMT   1 Me
M  SBV   1 33   -6.7393    7.1016
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  1  33
M  SBL   2  1  34
M  SMT   2 Me
M  SBV   2 34   -7.4548    7.5141
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  1  34
M  SBL   3  1  35
M  SMT   3 Me
M  SBV   3 35   -7.4545    7.5141
M  STY  1   4 SUP
M  SLB  1   4   4
M  SAL   4  1  35
M  SBL   4  1  36
M  SMT   4 Me
M  SBV   4 36   -8.2790    6.6891
M  STY  1   5 SUP
M  SLB  1   5   5
M  SAL   5  1  36
M  SBL   5  1  37
M  SMT   5 Me
M  SBV   5 37   -8.1681    6.2773
M  END
>  <MOL_ID>
marinedrugs-11-00800-s005-mod

>  <DOI>
10.3390/md11030800

$$$$

File : marinedrugs-11-00800-s004.mol

 35 36  0  0  0  0  0  0  0  0999 V2000
   -3.4655    2.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4655    1.2234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7510    0.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0365    1.2234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0365    2.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7510    2.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3221    0.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6076    1.2234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6076    2.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3221    2.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8213    2.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1069    2.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2503    2.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5358    2.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6792    2.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9648    2.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6790    0.4266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6790   -0.3984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3935   -0.8109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9645   -1.6359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9645   -0.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9645   -3.2859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2501   -2.8734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2501   -2.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5356   -3.2859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7510   -0.0141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1800    2.4609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7510    3.2859    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9524    3.0443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2503    1.2234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9635    3.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1179    3.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3935    2.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2910    1.2234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6791   -2.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 11 12  2  0
 12  9  1  0
 13 14  1  0
 14 11  1  0
 15 16  1  0
 16 13  1  0
  2 17  1  6
 17 18  1  0
 18 19  2  0
 20 21  2  0
 21 18  1  0
 22 23  2  0
 23 24  1  0
 24 20  1  0
 23 25  1  0
  3 26  2  0
  1 27  2  0
  6 28  1  0
 14 29  1  0
 13 30  1  0
 16 31  1  0
 14 32  1  0
 15 33  1  0
  2 34  1  1
 20 35  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  1  31
M  SBL   1  1  32
M  SMT   1 Me
M  SBV   1 32   -7.2485    7.3078
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  1  32
M  SBL   2  1  33
M  SMT   2 Me
M  SBV   2 33   -6.6652    7.0672
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  1  33
M  SBL   3  1  34
M  SMT   3 Me
M  SBV   3 34   -6.5330    6.8953
M  STY  1   4 SUP
M  SLB  1   4   4
M  SAL   4  1  34
M  SBL   4  1  35
M  SMT   4 Me
M  SBV   4 35   -8.0728    6.4828
M  STY  1   5 SUP
M  SLB  1   5   5
M  SAL   5  1  35
M  SBL   5  1  36
M  SMT   5 Me
M  SBV   5 36   -7.9619    6.0711
M  END
>  <MOL_ID>
marinedrugs-11-00800-s004

>  <DOI>
10.3390/md11030800

$$$$

File : marinedrugs-11-00800-s004-mod.mol

 35 36  0  0  0  0  0  0  0  0999 V2000
    0.8321    3.0583   -1.5042 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9781    1.5672   -1.6294 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3767    1.2142   -2.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4840    2.0195   -1.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2003    3.4180   -1.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8946    3.8922   -1.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7592    1.5414   -1.4228 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7373    2.3287   -0.9687 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5172    3.6142   -0.6645 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2887    4.2042   -0.7488 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8662    3.8874   -0.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6538    4.4298   -0.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0989    4.7577   -0.7606 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0324    4.7244    0.3359 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4058    5.5225   -1.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3475    5.4696   -0.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0177    1.0697   -2.5981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2862    1.2868   -2.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6114    1.8758   -1.3220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6026    0.9127   -2.9513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3145    0.8113   -3.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6073   -1.5287   -2.9418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1010   -0.8427   -3.8053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6600    0.5883   -3.9748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0422   -1.3552   -4.6134 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5748    0.2965   -2.8529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2719    3.5510   -1.6563 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5949    5.5782   -0.9457 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.5865    6.0546    0.6074 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4358    3.4213   -1.1383 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9822    6.8933    0.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6274    4.1164    1.6077 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6974    6.1217   -0.7797 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7071    0.9158   -0.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0038    1.3520   -1.5667 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 11 12  2  0
 12  9  1  0
 13 14  1  0
 14 11  1  0
 15 16  1  0
 16 13  1  0
  2 17  1  0
 17 18  1  0
 18 19  2  0
 20 21  2  0
 21 18  1  0
 22 23  2  0
 23 24  1  0
 24 20  1  0
 23 25  1  0
  3 26  2  0
  1 27  2  0
  6 28  1  0
 14 29  1  0
 13 30  1  0
 16 31  1  0
 14 32  1  0
 15 33  1  0
  2 34  1  0
 20 35  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  1  31
M  SBL   1  1  32
M  SMT   1 Me
M  SBV   1 32   -7.2485    7.3078
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  1  32
M  SBL   2  1  33
M  SMT   2 Me
M  SBV   2 33   -6.6652    7.0672
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  1  33
M  SBL   3  1  34
M  SMT   3 Me
M  SBV   3 34   -6.5330    6.8953
M  STY  1   4 SUP
M  SLB  1   4   4
M  SAL   4  1  34
M  SBL   4  1  35
M  SMT   4 Me
M  SBV   4 35   -8.0728    6.4828
M  STY  1   5 SUP
M  SLB  1   5   5
M  SAL   5  1  35
M  SBL   5  1  36
M  SMT   5 Me
M  SBV   5 36   -7.9619    6.0711
M  END
>  <MOL_ID>
marinedrugs-11-00800-s004-mod

>  <DOI>
10.3390/md11030800

$$$$

File : marinedrugs-11-00800-s003.mol

 24 25  0  0  0  0  0  0  0  0999 V2000
   -3.5167    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5167   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8022   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0878   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0878    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8022    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3733   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6588   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6588    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3733    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7701    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0556    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1990    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4846    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6280    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9135    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7302   -1.2094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8022   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2312    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8022    1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.3422   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9122    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3422    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4836    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 11 12  2  0
 12  9  1  0
 13 14  2  0
 14 11  1  0
 15 16  1  0
 16 13  1  0
  2 17  1  6
  3 18  2  0
  1 19  2  0
  6 20  1  0
  2 21  1  1
 16 22  1  0
 15 23  1  0
 14 24  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  1  21
M  SBL   1  1  22
M  SMT   1 Me
M  SBV   1 22   -8.1240    4.9706
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  1  22
M  SBL   2  1  23
M  SMT   2 Me
M  SBV   2 23   -7.2998    5.7956
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  1  23
M  SBL   3  1  24
M  SMT   3 Me
M  SBV   3 24   -6.5842    5.3831
M  STY  1   4 SUP
M  SLB  1   4   4
M  SAL   4  1  24
M  SBL   4  1  25
M  SMT   4 Me
M  SBV   4 25   -7.2995    5.7956
M  END
>  <MOL_ID>
marinedrugs-11-00800-s003

>  <DOI>
10.3390/md11030800

$$$$

File : marinedrugs-11-00800-s003-mod.mol

 24 25  0  0  0  0  0  0  0  0999 V2000
    0.1644    1.0084    1.7390 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2011   -0.4457    1.3592 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2915   -0.6943    0.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5407    0.0573    0.4864 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4787    1.3800    1.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2738    1.8229    1.6818 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7485   -0.4048    0.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8555    0.3302    0.1688 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8228    1.5557    0.7113 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6696    2.1261    1.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1762    1.7697    0.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0278    2.2996    0.7749 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5524    2.0147   -0.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4197    2.5374    0.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8430    2.2751    0.7994 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8048    2.8514   -0.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0604   -0.8213    0.8026 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1374   -1.4884   -0.5634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8931    1.4882    2.1086 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1659    3.4434    2.2950 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4713   -1.2886    2.6071 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3683    2.8392   -1.5878 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0660    3.1936    0.8407 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4217    3.9185    0.9630 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 11 12  2  0
 12  9  1  0
 13 14  2  0
 14 11  1  0
 15 16  1  0
 16 13  1  0
  2 17  1  0
  3 18  2  0
  1 19  2  0
  6 20  1  0
  2 21  1  0
 16 22  1  0
 15 23  1  0
 14 24  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  1  21
M  SBL   1  1  22
M  SMT   1 Me
M  SBV   1 22   -8.1240    4.9706
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  1  22
M  SBL   2  1  23
M  SMT   2 Me
M  SBV   2 23   -7.2998    5.7956
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  1  23
M  SBL   3  1  24
M  SMT   3 Me
M  SBV   3 24   -6.5842    5.3831
M  STY  1   4 SUP
M  SLB  1   4   4
M  SAL   4  1  24
M  SBL   4  1  25
M  SMT   4 Me
M  SBV   4 25   -7.2995    5.7956
M  END
>  <MOL_ID>
marinedrugs-11-00800-s003-mod

>  <DOI>
10.3390/md11030800

$$$$

File : marinedrugs-11-00800-s002.mol

 33 34  0  0  0  0  0  0  0  0999 V2000
   -3.4655    2.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4655    1.2234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7510    0.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0365    1.2234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0365    2.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7510    2.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3221    0.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6076    1.2234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6076    2.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3221    2.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8213    2.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1069    2.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2503    2.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5358    2.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6792    2.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9648    2.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6790    0.4266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6790   -0.3984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3935   -0.8109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9645   -1.6359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9645   -0.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9645   -3.2859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2501   -2.8734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2501   -2.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5356   -3.2859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7510   -0.0141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1800    2.4609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7510    3.2859    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9635    3.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5349    3.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2910    1.2234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6791   -2.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3935    2.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 11 12  2  0
 12  9  1  0
 13 14  2  0
 14 11  1  0
 15 16  1  0
 16 13  1  0
  2 17  1  6
 17 18  1  0
 18 19  2  0
 20 21  2  0
 21 18  1  0
 22 23  2  0
 23 24  1  0
 24 20  1  0
 23 25  1  0
  3 26  2  0
  1 27  2  0
  6 28  1  0
 16 29  1  0
 14 30  1  0
  2 31  1  1
 20 32  1  0
 15 33  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  1  29
M  SBL   1  1  30
M  SMT   1 Me
M  SBV   1 30   -7.4548    8.5866
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  1  30
M  SBL   2  1  31
M  SMT   2 Me
M  SBV   2 31   -7.4545    8.5866
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  1  31
M  SBL   3  1  32
M  SMT   3 Me
M  SBV   3 32   -8.2790    7.7616
M  STY  1   4 SUP
M  SLB  1   4   4
M  SAL   4  1  32
M  SBL   4  1  33
M  SMT   4 Me
M  SBV   4 33   -8.1681    7.3498
M  STY  1   5 SUP
M  SLB  1   5   5
M  SAL   5  1  33
M  SBL   5  1  34
M  SMT   5 Me
M  SBV   5 34   -6.7393    8.1741
M  END
>  <MOL_ID>
marinedrugs-11-00800-s002

>  <DOI>
10.3390/md11030800

$$$$

File : marinedrugs-11-00800-s002-mod.mol

 33 34  0  0  0  0  0  0  0  0999 V2000
   -0.4769    0.4169    1.7239 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1473   -0.9090    1.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4459   -0.7030    0.6413 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2907    0.4239    1.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6301    1.6010    1.6490 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2615    1.5666    1.8982 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6496    0.4360    0.8839 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3737    1.4990    1.2415 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7986    2.6023    1.7407 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4406    2.7074    1.9624 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9588    3.6417    1.8501 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6232    3.7117    2.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1269    4.7174    1.9724 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8097    4.7865    2.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0298    5.5694    3.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9950    5.9191    2.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7672   -1.6752    0.5607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9739   -1.9638    1.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2540   -1.5854    2.2081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0877   -3.1350    0.8722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9507   -2.7360    0.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1473   -5.7716    0.7478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0283   -5.2704    0.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1645   -3.7707    0.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8858   -6.0494   -0.5877 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7767   -1.4450   -0.2603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6882    0.4782    1.8419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5356    3.0095    2.4424 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.7125    6.3308    0.9566 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1987    6.0438    2.7377 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4231   -1.6805    2.6805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2983   -2.9512    2.3531 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8291    6.8219    3.6801 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 11 12  2  0
 12  9  1  0
 13 14  2  0
 14 11  1  0
 15 16  1  0
 16 13  1  0
  2 17  1  0
 17 18  1  0
 18 19  2  0
 20 21  2  0
 21 18  1  0
 22 23  2  0
 23 24  1  0
 24 20  1  0
 23 25  1  0
  3 26  2  0
  1 27  2  0
  6 28  1  0
 16 29  1  0
 14 30  1  0
  2 31  1  0
 20 32  1  0
 15 33  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  1  29
M  SBL   1  1  30
M  SMT   1 Me
M  SBV   1 30   -7.4548    8.5866
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  1  30
M  SBL   2  1  31
M  SMT   2 Me
M  SBV   2 31   -7.4545    8.5866
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  1  31
M  SBL   3  1  32
M  SMT   3 Me
M  SBV   3 32   -8.2790    7.7616
M  STY  1   4 SUP
M  SLB  1   4   4
M  SAL   4  1  32
M  SBL   4  1  33
M  SMT   4 Me
M  SBV   4 33   -8.1681    7.3498
M  STY  1   5 SUP
M  SLB  1   5   5
M  SAL   5  1  33
M  SBL   5  1  34
M  SMT   5 Me
M  SBV   5 34   -6.7393    8.1741
M  END
>  <MOL_ID>
marinedrugs-11-00800-s002-mod

>  <DOI>
10.3390/md11030800

$$$$

File : marinedrugs-11-00788-s006.mol

 30 32  0  0  0  0  0  0  0  0999 V2000
   -0.3234    0.6608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3234   -0.3911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2541   -0.8507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0791   -0.8507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6566   -0.3704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6566    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0791    1.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2541    1.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0479    0.1246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9421    0.5371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9421   -0.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6566    0.9496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3711    0.5371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3711   -0.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6566   -0.7004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6566    1.7746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7359    1.3753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9421    1.3621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9421   -1.1129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5369   -1.1880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1584   -1.5651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6566   -1.5254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3711   -1.9379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3711    0.9702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9421   -1.9379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2926    1.9379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1031   -1.4130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6113   -0.1755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6113   -1.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3258   -1.4130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  1  1  0
  1  9  1  0
  2  9  1  0
 10 11  1  0
  1 10  1  0
  2 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 11  1  0
 12 16  2  0
  1 17  1  6
 10 18  1  1
 11 19  1  1
  2 20  1  6
  3 21  1  6
 22 23  1  0
 22 25  1  0
 15 22  1  1
  6 24  1  1
  7 26  2  0
  3 27  1  0
 27 29  1  0
 28 29  2  0
 29 30  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  27  28  29  30
M  SBL   1  1  29
M  SMT   1 OAc
M  SBV   1 29   -7.4869    5.0073
M  END
>  <MOL_ID>
marinedrugs-11-00788-s006

>  <DOI>
10.3390/md11030788

$$$$

File : marinedrugs-11-00788-s006-mod.mol

 30 32  0  0  0  0  0  0  0  0999 V2000
    0.1908    1.0546   -0.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6637    2.9739   -1.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3200    1.8299   -2.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5542    0.9495   -1.8397 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2964    0.4068   -3.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4199   -0.8663   -2.9667 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1941   -0.9603   -1.4750 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1890   -0.4498   -0.4962 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2505    1.9991   -0.2182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0891    1.8325   -0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6982    3.2200   -0.5061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6530    1.8181    1.3964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1070    2.7501    2.4513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2342    4.1472    1.8291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3034    4.1813    0.6235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6309    0.9902    1.7000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3038    0.9018    0.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9133    1.4096   -0.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4501    3.6788   -1.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2704    3.8323   -1.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5194    2.4885   -3.6749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2621    5.6079    0.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6867    6.0821   -0.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1916   -0.7743   -3.6835 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3836    6.5391    1.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.7738   -0.8885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9509    1.1893   -2.2818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8568    3.0902   -2.9520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0133    1.9438   -2.6037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4012    1.3612   -2.5308 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  1  1  0
  1  9  1  0
  2  9  1  0
 10 11  1  0
  1 10  1  0
  2 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 11  1  0
 12 16  2  0
  1 17  1  0
 10 18  1  0
 11 19  1  0
  2 20  1  0
  3 21  1  0
 22 23  1  0
 22 25  1  0
 15 22  1  0
  6 24  1  0
  7 26  2  0
  3 27  1  0
 27 29  1  0
 28 29  2  0
 29 30  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  27  28  29  30
M  SBL   1  1  29
M  SMT   1 OAc
M  SBV   1 29   -7.4869    5.0073
M  END
>  <MOL_ID>
marinedrugs-11-00788-s006-mod

>  <DOI>
10.3390/md11030788

$$$$

File : marinedrugs-11-00788-s005.mol

 37 39  0  0  0  0  0  0  0  0999 V2000
    0.1717    1.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1717    0.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7492   -0.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5742   -0.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1517    0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1517    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5742    1.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7492    1.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5430    0.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4470    1.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4470    0.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1615    1.4231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8760    1.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8760    0.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1615   -0.2269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1615    2.2481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2408    1.8488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4470    1.8356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4470   -0.6394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0418   -0.7144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3367   -1.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8662    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1617   -1.0916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8762   -1.5041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5907   -1.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3051   -1.5041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0196   -1.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8762   -2.3291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1615   -1.0519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8760   -1.4644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4470   -1.4644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2887    2.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1617    2.3291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5907    1.0106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3051    2.2481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3051    1.4231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0196    1.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  1  1  0
  1  9  1  0
  2  9  1  0
 10 11  1  0
  1 10  1  0
  2 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 11  1  0
 12 16  2  0
  1 17  1  6
 10 18  1  1
 11 19  1  1
  2 20  1  6
  3 21  1  6
  6 22  1  1
  3 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 24 28  2  0
 15 29  1  1
 29 30  1  0
 29 31  1  0
  7 32  1  6
  7 33  1  0
 13 34  1  6
 34 36  1  0
 35 36  2  0
 36 37  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  34  35  36  37
M  SBL   1  1  36
M  SMT   1 OAc
M  SBV   1 36   -7.4111    5.6306
M  END
>  <MOL_ID>
marinedrugs-11-00788-s005

>  <DOI>
10.3390/md11030788

$$$$

File : marinedrugs-11-00788-s005-mod.mol

 37 39  0  0  0  0  0  0  0  0999 V2000
    0.1717    1.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1717    0.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7492   -0.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5742   -0.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1517    0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1517    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5742    1.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7492    1.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5430    0.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4470    1.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4470    0.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1615    1.4231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8760    1.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8760    0.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1615   -0.2269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1615    2.2481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2408    1.8488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4470    1.8356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4470   -0.6394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0418   -0.7144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3367   -1.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8662    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1617   -1.0916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8762   -1.5041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5907   -1.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3051   -1.5041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0196   -1.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8762   -2.3291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1615   -1.0519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8760   -1.4644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4470   -1.4644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2887    2.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1617    2.3291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5907    1.0106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3051    2.2481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3051    1.4231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0196    1.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  1  1  0
  1  9  1  0
  2  9  1  0
 10 11  1  0
  1 10  1  0
  2 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 11  1  0
 12 16  2  0
  1 17  1  6
 10 18  1  1
 11 19  1  1
  2 20  1  6
  3 21  1  6
  6 22  1  1
  3 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 24 28  2  0
 15 29  1  1
 29 30  1  0
 29 31  1  0
  7 32  1  6
  7 33  1  0
 13 34  1  6
 34 36  1  0
 35 36  2  0
 36 37  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  34  35  36  37
M  SBL   1  1  36
M  SMT   1 OAc
M  SBV   1 36   -7.4111    5.6306
M  END
>  <MOL_ID>
marinedrugs-11-00788-s005-mod

>  <DOI>
10.3390/md11030788

$$$$

File : marinedrugs-11-00788-s004.mol

 42 44  0  0  0  0  0  0  0  0999 V2000
   -0.3365    0.5186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3365   -0.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2410   -0.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0660   -0.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6435   -0.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6435    0.4155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0660    0.9989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2410    0.9989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0347   -0.0176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9553    0.3949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9553   -0.4301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6697    0.8074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3842    0.3949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3842   -0.4301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6697   -0.8426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6697    1.6324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7490    1.2331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9553    1.2199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9553   -1.2551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5500   -1.3301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1715   -1.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6697   -1.6676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3842   -2.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9553   -2.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8628    0.7853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4785    1.7133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3842   -3.4677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6698   -3.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6698   -2.2302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9553   -3.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2408   -3.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4736   -3.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9278    0.0042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2133    1.2417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2133    0.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5011    0.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6991    2.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1158    2.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3293    3.4677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3189    2.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2645    3.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0614    2.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  1  1  0
  1  9  1  0
  2  9  1  0
 10 11  1  0
  1 10  1  0
  2 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 11  1  0
 12 16  2  0
  1 17  1  6
 10 18  1  1
 11 19  1  1
  2 20  1  6
  3 21  1  6
 22 23  1  0
 22 24  1  0
 15 22  1  1
  7 25  1  6
  7 26  1  0
  3 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
  6 33  1  1
 33 35  1  0
 34 35  2  0
 35 36  1  0
  8 37  1  6
 37 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  6  27  28  29  30  31  32
M  SBL   1  1  29
M  SMT   1 OCO(CH2)2CH3
M  SBV   1 29   -4.4405    3.2768
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  4  33  34  35  36
M  SBL   2  1  35
M  SMT   2 OAc
M  SBV   2 35   -7.2995    5.3404
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  6  37  38  39  40  41  42
M  SBL   3  1  39
M  SMT   3 OCO(CH2)2CH3
M  SBV   3 39   -5.1257    6.8403
M  END
>  <MOL_ID>
marinedrugs-11-00788-s004

>  <DOI>
10.3390/md11030788

$$$$

File : marinedrugs-11-00788-s004-mod.mol

 42 44  0  0  0  0  0  0  0  0999 V2000
    0.0105    1.8352    0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7193    2.9879   -1.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0213    2.3436   -2.4232 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2283    0.8416   -1.6975 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6776   -0.1343   -2.8997 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2975   -0.8699   -2.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1545   -0.6293   -0.8766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6175    0.3994   -0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4406    2.0122   -0.0484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5723    3.1694   -0.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6590    4.0138   -0.6886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3522    3.8095    0.8240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6416    4.3867    2.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3456    5.4081    1.4392 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3157    4.6402    0.5498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6643    3.8539    0.7509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0688    1.9517    1.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3492    3.1034   -1.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4642    4.7663   -1.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7431    3.3183   -1.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3098    2.5862   -2.9863 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    5.5991    0.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7939    6.8071   -0.6041 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2209    6.0713    1.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3838   -0.9217   -0.2180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6429   -1.9233   -0.4780 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0291    2.3760   -3.5133 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4041    3.5847   -3.9608 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9437    4.5836   -3.4607 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3995    3.6958   -5.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6516    5.1718   -5.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6622    5.2846   -6.5440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8541   -0.4071   -3.1363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5036   -2.0410   -4.5823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1687   -1.0890   -4.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3513   -0.6670   -5.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6926   -0.1184    1.3525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7702    0.2235    2.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6227    0.9304    1.5932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9166   -0.2745    3.4909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2225    0.2564    4.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3712   -0.2492    5.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  1  1  0
  1  9  1  0
  2  9  1  0
 10 11  1  0
  1 10  1  0
  2 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 11  1  0
 12 16  2  0
  1 17  1  0
 10 18  1  0
 11 19  1  0
  2 20  1  0
  3 21  1  0
 22 23  1  0
 22 24  1  0
 15 22  1  0
  7 25  1  0
  7 26  1  0
  3 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
  6 33  1  0
 33 35  1  0
 34 35  2  0
 35 36  1  0
  8 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  6  27  28  29  30  31  32
M  SBL   1  1  29
M  SMT   1 OCO(CH2)2CH3
M  SBV   1 29   -4.4405    3.2768
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  4  33  34  35  36
M  SBL   2  1  35
M  SMT   2 OAc
M  SBV   2 35   -7.2995    5.3404
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  6  37  38  39  40  41  42
M  SBL   3  1  39
M  SMT   3 OCO(CH2)2CH3
M  SBV   3 39   -5.1257    6.8403
M  END
>  <MOL_ID>
marinedrugs-11-00788-s004-mod

>  <DOI>
10.3390/md11030788

$$$$

File : marinedrugs-11-00788-s003.mol

 34 36  0  0  0  0  0  0  0  0999 V2000
    0.7484    0.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7484   -0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3259   -0.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1509   -0.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7284   -0.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7284    0.6394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1509    1.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3259    1.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1197    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1297    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1297   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5848    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2993    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2993   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5848   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5848    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3359    1.4570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1297    1.4438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1297   -1.0313    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5349   -1.1063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9134   -1.4835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5848   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2993   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4429    1.0519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1297   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7343    1.8061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0140    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7284    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7284    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4429    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1749   -1.3313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4605   -0.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4605   -0.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2540   -1.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  1  1  0
  1  9  1  0
  2  9  1  0
 10 11  1  0
  1 10  1  0
  2 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 11  1  0
 12 16  2  0
  1 17  1  6
 10 18  1  1
 11 19  1  1
  2 20  1  6
  3 21  1  6
 22 23  1  0
 22 25  1  0
 15 22  1  1
  6 24  2  0
  7 26  1  6
 13 27  1  6
 27 29  1  0
 28 29  2  0
 29 30  1  0
  3 31  1  0
 31 33  1  0
 32 33  2  0
 33 34  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  27  28  29  30
M  SBL   1  1  29
M  SMT   1 OAc
M  SBV   1 29   -7.7213    5.3213
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  4  31  32  33  34
M  SBL   2  1  33
M  SMT   2 OAc
M  SBV   2 33   -7.1576    4.7590
M  END
>  <MOL_ID>
marinedrugs-11-00788-s003

>  <DOI>
10.3390/md11030788

$$$$

File : marinedrugs-11-00788-s003-mod.mol

 34 36  0  0  0  0  0  0  0  0999 V2000
    0.7484    0.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7484   -0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3259   -0.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1509   -0.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7284   -0.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7284    0.6394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1509    1.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3259    1.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1197    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1297    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1297   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5848    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2993    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2993   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5848   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5848    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3359    1.4570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1297    1.4438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1297   -1.0313    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5349   -1.1063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9134   -1.4835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5848   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2993   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4429    1.0519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1297   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7343    1.8061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0140    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7284    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7284    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4429    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1749   -1.3313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4605   -0.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4605   -0.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2540   -1.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  1  1  0
  1  9  1  0
  2  9  1  0
 10 11  1  0
  1 10  1  0
  2 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 11  1  0
 12 16  2  0
  1 17  1  6
 10 18  1  1
 11 19  1  1
  2 20  1  6
  3 21  1  6
 22 23  1  0
 22 25  1  0
 15 22  1  1
  6 24  2  0
  7 26  1  6
 13 27  1  6
 27 29  1  0
 28 29  2  0
 29 30  1  0
  3 31  1  0
 31 33  1  0
 32 33  2  0
 33 34  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  27  28  29  30
M  SBL   1  1  29
M  SMT   1 OAc
M  SBV   1 29   -7.7213    5.3213
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  4  31  32  33  34
M  SBL   2  1  33
M  SMT   2 OAc
M  SBV   2 33   -7.1576    4.7590
M  END
>  <MOL_ID>
marinedrugs-11-00788-s003-mod

>  <DOI>
10.3390/md11030788

$$$$

File : marinedrugs-11-00788-s002.mol

 35 37  0  0  0  0  0  0  0  0999 V2000
    0.7484    0.6608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7484   -0.3911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3259   -0.8507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1509   -0.8507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7284   -0.3704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7284    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1509    1.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3259    1.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1197    0.1246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1297    0.5371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1297   -0.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5848    0.9496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2993    0.5371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2993   -0.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5848   -0.7004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5848    1.7746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1124    1.9379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3359    1.3753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1297    1.3621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1297   -1.1129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5349   -1.1880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9134   -1.5651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5848   -1.5254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2993   -1.9379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4429    0.9702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1297   -1.9379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5634    1.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1749   -1.4130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4605   -0.1755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4605   -1.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2540   -1.4130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0140    0.5371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7284    1.7746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7284    0.9496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4429    0.5371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  1  1  0
  1  9  1  0
  2  9  1  0
 10 11  1  0
  1 10  1  0
  2 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 11  1  0
 12 16  2  0
  8 17  1  6
  1 18  1  6
 10 19  1  1
 11 20  1  1
  2 21  1  6
  3 22  1  6
 23 24  1  0
 23 26  1  0
 15 23  1  1
  6 25  2  0
  7 27  1  1
  3 28  1  0
 28 30  1  0
 29 30  2  0
 30 31  1  0
 13 32  1  6
 32 34  1  0
 33 34  2  0
 34 35  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  28  29  30  31
M  SBL   1  1  30
M  SMT   1 OAc
M  SBV   1 30   -6.3944    4.6154
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  4  32  33  34  35
M  SBL   2  1  34
M  SMT   2 OAc
M  SBV   2 34   -6.9581    5.1777
M  END
>  <MOL_ID>
marinedrugs-11-00788-s002

>  <DOI>
10.3390/md11030788

$$$$

File : marinedrugs-11-00788-s002-mod.mol

 35 37  0  0  0  0  0  0  0  0999 V2000
    0.7484    0.6608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7484   -0.3911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3259   -0.8507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1509   -0.8507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7284   -0.3704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7284    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1509    1.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3259    1.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1197    0.1246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1297    0.5371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1297   -0.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5848    0.9496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2993    0.5371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2993   -0.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5848   -0.7004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5848    1.7746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1124    1.9379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3359    1.3753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1297    1.3621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1297   -1.1129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5349   -1.1880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9134   -1.5651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5848   -1.5254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2993   -1.9379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4429    0.9702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1297   -1.9379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5634    1.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1749   -1.4130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4605   -0.1755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4605   -1.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2540   -1.4130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0140    0.5371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7284    1.7746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7284    0.9496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4429    0.5371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  1  1  0
  1  9  1  0
  2  9  1  0
 10 11  1  0
  1 10  1  0
  2 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 11  1  0
 12 16  2  0
  8 17  1  6
  1 18  1  6
 10 19  1  1
 11 20  1  1
  2 21  1  6
  3 22  1  6
 23 24  1  0
 23 26  1  0
 15 23  1  1
  6 25  2  0
  7 27  1  1
  3 28  1  0
 28 30  1  0
 29 30  2  0
 30 31  1  0
 13 32  1  6
 32 34  1  0
 33 34  2  0
 34 35  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  28  29  30  31
M  SBL   1  1  30
M  SMT   1 OAc
M  SBV   1 30   -6.3944    4.6154
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  4  32  33  34  35
M  SBL   2  1  34
M  SMT   2 OAc
M  SBV   2 34   -6.9581    5.1777
M  END
>  <MOL_ID>
marinedrugs-11-00788-s002-mod

>  <DOI>
10.3390/md11030788

$$$$

File : marinedrugs-11-00788-s001.mol

 38 40  0  0  0  0  0  0  0  0999 V2000
   -0.9001    1.6921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9001    0.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3226    0.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5024    0.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0799    0.6608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0799    1.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5024    2.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3226    2.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5288    1.1558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5188    1.5683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5188    0.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2333    1.9808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9478    1.5683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9478    0.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2333    0.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2333    2.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7159    2.9692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5361    2.9692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3126    2.4065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5188    2.3933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5188   -0.0817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1136   -0.1567    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7351   -0.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2333   -0.4942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9478   -0.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9478   -1.7317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2333   -2.1442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5188   -1.7317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2333   -2.9692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7944    2.0014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0899   -0.5339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8044   -0.9464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5188   -0.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2333   -0.9464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9478   -0.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8044   -1.7714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8167   -0.2526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  1  1  0
  1  9  1  0
  2  9  1  0
 10 11  1  0
  1 10  1  0
  2 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 11  1  0
 12 16  2  0
  7 17  2  0
  8 18  1  6
  1 19  1  6
 10 20  1  1
 11 21  1  1
  2 22  1  6
  3 23  1  6
 15 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 24 29  1  1
 27 30  2  0
  6 31  1  1
  3 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 33 37  2  0
 15 38  1  6
M  END
>  <MOL_ID>
marinedrugs-11-00788-s001

>  <DOI>
10.3390/md11030788

$$$$

File : marinedrugs-11-00788-s001-mod.mol

 38 40  0  0  0  0  0  0  0  0999 V2000
   -0.1057    0.9663    0.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5226    2.8316   -0.9794 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1446    1.6910   -2.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2984    0.7382   -1.5596 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0527    0.1152   -2.8330 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0988   -1.1034   -2.6396 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8187   -1.1375   -1.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1821   -0.5423   -0.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    1.8413    0.0270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3434    1.8240    0.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8249    3.1863   -0.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9986    1.8479    1.5000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4356    2.6983    2.6106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3548    4.1107    2.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3684    4.0612    0.8587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0775    1.1244    1.7152 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6305   -1.9812   -0.5171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0484   -1.2055    1.0310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0490    0.8403    1.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1579    1.4704   -0.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5200    3.7286   -0.9843 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1951    3.6396   -1.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4505    2.3090   -3.4545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1250    5.4843    0.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5769    6.3032    1.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9187    7.6124    0.9060 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5446    8.4595    1.7381 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9307    9.8362    1.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4645    6.1380    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7985    8.1183    2.8690 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1021   -0.9598   -3.3992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1614    1.1297   -2.1139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1579    1.9420   -2.4996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5827    1.4518   -2.4732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4999    2.5172   -3.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9574    2.0722   -2.9407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9126    3.0663   -2.8680 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5833    3.6604    1.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  1  1  0
  1  9  1  0
  2  9  1  0
 10 11  1  0
  1 10  1  0
  2 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 11  1  0
 12 16  2  0
  7 17  2  0
  8 18  1  0
  1 19  1  0
 10 20  1  0
 11 21  1  0
  2 22  1  0
  3 23  1  0
 15 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 24 29  1  0
 27 30  2  0
  6 31  1  0
  3 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 33 37  2  0
 15 38  1  0
M  END
>  <MOL_ID>
marinedrugs-11-00788-s001-mod

>  <DOI>
10.3390/md11030788

$$$$

File : marinedrugs-11-00775-s006.mol

 43 47  0  0  0  0  0  0  0  0999 V2000
   -3.6074   -0.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6074   -1.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8930   -1.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1785   -1.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1785   -0.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8930   -0.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4640   -1.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7495   -1.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7495   -0.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4640   -0.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0351   -0.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0351    0.4913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7495    0.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4640    0.4913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7495   -0.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2345    0.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7495    0.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7495    1.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4640    1.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1785    1.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6074    0.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6074    1.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8930    1.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3219    1.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0351    1.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0351    1.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7495    0.0788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0351   -1.1587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4640   -1.1587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1785   -2.3962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4640   -2.8087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1785    0.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3219   -1.9837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8930    2.8087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4640    1.1587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7495    1.7288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8930    0.4913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1785    2.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1785    0.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1793    0.4913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8938    1.7288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8938    0.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6083    0.4913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 11 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
 17 18  1  0
 18 19  1  0
 20 19  1  0
 21 22  1  0
 22 23  1  0
 23 20  1  0
 22 24  1  0
 18 25  1  0
 12 26  1  1
  9 27  1  1
 11 28  1  6
 10 29  1  6
  4 30  1  6
  7 31  1  1
  5 32  1  1
  2 33  1  1
 23 34  1  6
 17 35  1  6
 13 36  1  6
  6 37  1  6
 19 38  1  0
 38 20  1  0
 20 39  1  1
 14 40  1  6
 40 42  1  0
 41 42  2  0
 42 43  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  40  41  42  43
M  SBL   1  1  44
M  SMT   1 OAc
M  SBV   1 44   -8.4139    6.7819
M  END
>  <MOL_ID>
marinedrugs-11-00775-s006

>  <DOI>
10.3390/md11030775

$$$$

File : marinedrugs-11-00775-s006-mod.mol

 43 47  0  0  0  0  0  0  0  0999 V2000
   -0.0084    2.2737   -1.6297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4687    0.8167   -1.5510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3500    0.3225   -0.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1074    0.4218    0.3466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5693    1.8785    0.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4489    2.3736   -1.1751 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2280   -0.0760    1.7881 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6855    0.0243    2.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1423    1.4819    2.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0274    1.9741    0.7187 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6012    1.5987    2.5695 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9569    3.1101    2.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9617    3.5584    1.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5261    3.4077    0.5728 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9307    1.2197    4.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2615    1.9761    4.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2922    3.1643    3.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4266    4.4862    4.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7161    4.4730    4.8687 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7569    5.3359    6.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    4.3172    6.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5341    5.2720    7.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5051    6.1461    6.4742 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5099    6.1616    7.9779 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4708    5.6448    3.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9042    3.8984    3.3338 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5174    2.0966    2.8177 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2311    1.0506    1.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6362    1.3339    0.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9266   -0.3837   -0.5032 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4072    0.7264    2.6392 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6939    2.7416    1.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8298    0.7233   -1.9761 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8994    7.3641    7.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1159    3.0466    2.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8499    2.7367    0.3434 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0745    1.7598   -1.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6667    3.8131    6.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0892    5.9950    6.4939 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4968    3.7804   -0.8303 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0692    5.8604   -0.2184 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2525    5.0696   -1.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2068    5.5306   -2.5474 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 11 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
 17 18  1  0
 18 19  1  0
 20 19  1  0
 21 22  1  0
 22 23  1  0
 23 20  1  0
 22 24  1  0
 18 25  1  0
 12 26  1  0
  9 27  1  0
 11 28  1  0
 10 29  1  0
  4 30  1  0
  7 31  1  0
  5 32  1  0
  2 33  1  0
 23 34  1  0
 17 35  1  0
 13 36  1  0
  6 37  1  0
 19 38  1  0
 38 20  1  0
 20 39  1  0
 14 40  1  0
 40 42  1  0
 41 42  2  0
 42 43  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  40  41  42  43
M  SBL   1  1  44
M  SMT   1 OAc
M  SBV   1 44   -8.4139    6.7819
M  END
>  <MOL_ID>
marinedrugs-11-00775-s006-mod

>  <DOI>
10.3390/md11030775

$$$$

File : marinedrugs-11-00775-s005.mol

 39 42  0  0  0  0  0  0  0  0999 V2000
   -3.6074   -0.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6074   -1.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8930   -1.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1785   -1.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1785   -0.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8930   -0.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4640   -1.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7495   -1.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7495   -0.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4640   -0.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0351   -0.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0351    0.4913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7495    0.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4640    0.4913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7495   -0.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2345    0.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7495    0.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7495    1.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4640    1.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1785    1.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6074    0.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6074    1.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8930    1.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3219    1.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0351    1.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0351    1.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7495    0.0788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0351   -1.1587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4640   -1.1587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1785   -2.3962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4640   -2.8087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1785    0.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3219   -1.9837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8930    2.8087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9631   -1.3855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4640    1.1587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7495    1.7288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1785    0.9038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8930    0.4913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 11 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
 17 18  1  0
 18 19  1  0
 20 19  1  0
 21 22  1  0
 22 23  1  0
 23 20  1  0
 22 24  1  0
 18 25  1  0
 12 26  1  1
  9 27  1  1
 11 28  1  6
 10 29  1  6
  4 30  1  6
  7 31  1  1
  5 32  1  1
  2 33  1  1
 23 34  1  6
 15 35  1  6
 17 36  1  6
 13 37  1  6
 14 38  1  6
  6 39  1  6
M  END
>  <MOL_ID>
marinedrugs-11-00775-s005

>  <DOI>
10.3390/md11030775

$$$$

File : marinedrugs-11-00775-s005-mod.mol

 39 42  0  0  0  0  0  0  0  0999 V2000
    0.1644    2.1650   -0.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1461    0.6822   -0.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3363   -0.1194    0.8590 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8457    0.0664    1.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1577    1.5491    1.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6737    2.3513    0.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3298   -0.7379    2.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8393   -0.5513    2.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1476    0.9303    2.6196 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6673    1.7324    1.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6446    1.1461    2.7380 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8630    2.6525    3.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5031    3.4280    1.7933 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0017    3.2138    1.5375 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3232    0.4828    3.9413 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6130    1.3290    4.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3211    2.7118    3.4884 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5159    3.8216    4.5234 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9686    3.8221    5.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1342    4.8474    6.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4540    7.3105    7.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7817    5.9577    7.6420 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5869    4.8478    6.6070 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2344    5.9581    8.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1882    5.1745    3.8883 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9543    3.0821    4.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379    1.2828    3.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1419    0.8707    1.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1656    1.3508    0.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5137   -0.3954   -0.1511 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6606   -0.2796    3.4090 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4441    2.0443    2.4984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5559    0.5082   -0.5074 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9146    3.4950    7.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6481   -0.8783    3.6518 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9706    2.8777    2.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7062    4.4884    1.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6311    3.8903    0.3346 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3427    1.8903   -1.1466 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 11 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
 17 18  1  0
 18 19  1  0
 20 19  1  0
 21 22  1  0
 22 23  1  0
 23 20  1  0
 22 24  1  0
 18 25  1  0
 12 26  1  0
  9 27  1  0
 11 28  1  0
 10 29  1  0
  4 30  1  0
  7 31  1  0
  5 32  1  0
  2 33  1  0
 23 34  1  0
 15 35  1  0
 17 36  1  0
 13 37  1  0
 14 38  1  0
  6 39  1  0
M  END
>  <MOL_ID>
marinedrugs-11-00775-s005-mod

>  <DOI>
10.3390/md11030775

$$$$

File : marinedrugs-11-00775-s004.mol

 36 39  0  0  0  0  0  0  0  0999 V2000
   -3.6074   -0.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6074   -1.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8930   -1.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1785   -1.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1785   -0.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8930   -0.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4640   -1.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7495   -1.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7495   -0.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4640   -0.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0351   -0.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0351    0.4913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7495    0.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4640    0.4913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7495   -0.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2345    0.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7495    0.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7495    1.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4640    1.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1785    1.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6074    0.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6074    1.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8930    1.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3219    1.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0351    1.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0351    1.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7495    0.0788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0351   -1.1587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4640   -1.1587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1785   -2.3962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4640   -2.8087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1785    0.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3219   -1.9837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8930    2.8087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9631   -1.3855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1785    0.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 11 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
 17 18  2  0
 18 19  1  0
 20 19  1  0
 21 22  1  0
 22 23  1  0
 23 20  1  0
 22 24  1  0
 18 25  1  0
 12 26  1  1
  9 27  1  1
 11 28  1  6
 10 29  1  6
  4 30  1  6
  7 31  1  1
  5 32  1  1
  2 33  1  1
 23 34  1  6
 15 35  1  6
 20 36  1  6
M  END
>  <MOL_ID>
marinedrugs-11-00775-s004

>  <DOI>
10.3390/md11030775

$$$$

File : marinedrugs-11-00775-s004-mod.mol

 36 39  0  0  0  0  0  0  0  0999 V2000
    0.4580    2.2475    2.6723 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1488    0.7791    2.3735 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8819   -0.1109    3.3793 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3890    0.1258    3.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7000    1.5941    3.5631 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9652    2.4844    2.5586 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1237   -0.7661    4.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6310   -0.5290    4.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9399    0.9375    4.4585 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2064    1.8288    3.4443 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4253    1.2067    4.3021 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6616    2.6858    4.7113 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0400    3.5605    3.6413 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5236    3.3042    3.6637 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3414    0.4749    5.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6027    1.3812    5.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1497    2.7710    4.8791 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9058    3.8240    4.6904 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3961    3.7275    4.8921 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0757    3.4516    3.5493 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5449    1.7253    1.7694 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2454    2.9120    2.4342 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5710    3.2175    3.7731 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7172    2.5679    2.6712 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2853    5.1320    4.2716 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9863    2.9607    6.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6107    1.1811    5.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7377    1.0378    3.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5271    1.5562    2.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8216   -0.1928    1.9409 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6904   -0.4506    5.5922 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2386    1.9360    4.9813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2590    0.5577    2.4790 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1976    4.4720    4.3852 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6645   -0.8320    4.8121 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8806    4.6533    2.6226 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 11 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
 17 18  2  0
 18 19  1  0
 20 19  1  0
 21 22  1  0
 22 23  1  0
 23 20  1  0
 22 24  1  0
 18 25  1  0
 12 26  1  0
  9 27  1  0
 11 28  1  0
 10 29  1  0
  4 30  1  0
  7 31  1  0
  5 32  1  0
  2 33  1  0
 23 34  1  0
 15 35  1  0
 20 36  1  0
M  END
>  <MOL_ID>
marinedrugs-11-00775-s004-mod

>  <DOI>
10.3390/md11030775

$$$$

File : marinedrugs-11-00775-s003.mol

 40 43  0  0  0  0  0  0  0  0999 V2000
   -3.6074   -0.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6074   -1.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8930   -1.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1785   -1.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1785   -0.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8930   -0.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4640   -1.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7495   -1.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7495   -0.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4640   -0.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0351   -0.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0351    0.4913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7495    0.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4640    0.4913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7495   -0.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2345    0.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7495    0.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7495    1.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4640    1.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1785    1.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6074    0.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6074    1.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8930    1.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3219    1.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0351    1.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4640    1.1587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0351    1.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7495    0.0788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0351   -1.1587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4640   -1.1587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1785   -2.3962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4640   -2.8087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1785    0.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3219   -1.9837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1785    0.7462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8930    2.8087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1793    0.4913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8938    1.7288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8938    0.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6083    0.4913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 11 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
 17 18  1  0
 18 19  1  0
 20 19  2  0
 21 22  1  0
 22 23  1  0
 23 20  1  0
 22 24  4  0
 18 25  1  0
 17 26  1  6
 12 27  1  1
  9 28  1  1
 11 29  1  6
 10 30  1  6
  4 31  1  6
  7 32  1  1
  5 33  1  1
  2 34  1  1
 20 35  1  0
 23 36  1  6
 14 37  1  6
 37 39  1  0
 38 39  2  0
 39 40  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  37  38  39  40
M  SBL   1  1  40
M  SMT   1 OAc
M  SBV   1 40   -8.1664    5.6888
M  END
>  <MOL_ID>
marinedrugs-11-00775-s003

>  <DOI>
10.3390/md11030775

$$$$

File : marinedrugs-11-00775-s003-mod.mol

 40 43  0  0  0  0  0  0  0  0999 V2000
    0.1644    2.1651   -0.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1461    0.6823   -0.3518 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3362   -0.1193    0.8590 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8456    0.0665    1.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1577    1.5491    1.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6737    2.3514    0.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3297   -0.7379    2.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8393   -0.5514    2.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1475    0.9302    2.6196 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6673    1.7323    1.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6446    1.1460    2.7380 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8630    2.6523    3.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5032    3.4279    1.7933 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0017    3.2137    1.5376 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3232    0.4827    3.9413 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6130    1.3288    4.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3211    2.7116    3.4885 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5159    3.8214    4.5235 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9468    3.8218    4.9963 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2179    3.6307    6.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0362    4.7158    9.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8407    4.7242    7.7559 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6488    3.6311    6.7365 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7068    5.6817    7.5344 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1883    5.1743    3.8884 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9706    2.8775    2.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9543    3.0820    4.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6378    1.2827    3.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1419    0.8706    1.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1656    1.3508    0.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5137   -0.3954   -0.1511 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6605   -0.2796    3.4090 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4441    2.0443    2.4984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5559    0.5083   -0.5074 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4160    3.4728    6.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9764    2.2782    7.3716 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6252    3.9011    0.3153 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1797    5.6985    1.5213 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2191    5.1751    0.4330 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8125    5.9526   -0.7922 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 11 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
 17 18  1  0
 18 19  1  0
 20 19  2  0
 21 22  1  0
 22 23  1  0
 23 20  1  0
 22 24  4  0
 18 25  1  0
 17 26  1  0
 12 27  1  0
  9 28  1  0
 11 29  1  0
 10 30  1  0
  4 31  1  0
  7 32  1  0
  5 33  1  0
  2 34  1  0
 20 35  1  0
 23 36  1  0
 14 37  1  0
 37 39  1  0
 38 39  2  0
 39 40  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  37  38  39  40
M  SBL   1  1  40
M  SMT   1 OAc
M  SBV   1 40   -8.1664    5.6888
M  END
>  <MOL_ID>
marinedrugs-11-00775-s003-mod

>  <DOI>
10.3390/md11030775

$$$$

File : marinedrugs-11-00775-s002.mol

 38 41  0  0  0  0  0  0  0  0999 V2000
   -3.6074   -0.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6074   -1.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8930   -1.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1785   -1.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1785   -0.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8930    0.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4640   -1.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7495   -1.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7495   -0.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4640    0.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0351    0.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0351    0.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7495    1.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4640    0.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7495   -0.1762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2345    0.4913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7495    1.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7495    1.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4640    2.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1785    1.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6074    1.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6074    1.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8930    2.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3219    2.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0351    2.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4640    1.5712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0351    1.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7495    0.4913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0351   -0.7462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4640   -0.7462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1785   -1.9837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4640   -2.3962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1785    0.4913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3219   -1.5712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1793    0.9038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8938    2.1413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8938    1.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6083    0.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 11 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
 17 18  1  0
 18 19  1  0
 20 19  1  0
 21 22  1  0
 22 23  2  0
 23 20  1  0
 22 24  1  0
 18 25  1  0
 17 26  1  6
 12 27  1  1
  9 28  1  1
 11 29  1  6
 10 30  1  6
  4 31  1  6
  7 32  1  1
  5 33  1  1
  2 34  1  1
 14 35  1  6
 35 37  1  0
 36 37  2  0
 37 38  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  35  36  37  38
M  SBL   1  1  38
M  SMT   1 OAc
M  SBV   1 38   -8.1664    5.1732
M  END
>  <MOL_ID>
marinedrugs-11-00775-s002

>  <DOI>
10.3390/md11030775

$$$$

File : marinedrugs-11-00775-s002-mod.mol

 38 41  0  0  0  0  0  0  0  0999 V2000
    0.1644    2.1651   -0.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1461    0.6823   -0.3518 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3362   -0.1193    0.8590 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8456    0.0665    1.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1577    1.5491    1.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6737    2.3514    0.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3297   -0.7379    2.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8393   -0.5514    2.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1475    0.9302    2.6196 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6673    1.7323    1.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6446    1.1460    2.7380 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8630    2.6523    3.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5032    3.4279    1.7933 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0017    3.2137    1.5376 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3232    0.4827    3.9413 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6130    1.3288    4.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3211    2.7116    3.4885 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5159    3.8214    4.5235 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9687    3.8218    5.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1342    4.8471    6.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6077    7.2478    6.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2503    5.9639    6.6129 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5651    4.8475    6.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6812    5.9643    7.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1883    5.1743    3.8884 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9706    2.8775    2.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9543    3.0820    4.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6378    1.2827    3.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1419    0.8706    1.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1656    1.3508    0.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5137   -0.3954   -0.1511 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6605   -0.2796    3.4090 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4441    2.0443    2.4984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5559    0.5083   -0.5074 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6252    3.9011    0.3153 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1797    5.6985    1.5213 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2191    5.1751    0.4330 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8125    5.9526   -0.7922 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 11 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
 17 18  1  0
 18 19  1  0
 20 19  1  0
 21 22  1  0
 22 23  2  0
 23 20  1  0
 22 24  1  0
 18 25  1  0
 17 26  1  0
 12 27  1  0
  9 28  1  0
 11 29  1  0
 10 30  1  0
  4 31  1  0
  7 32  1  0
  5 33  1  0
  2 34  1  0
 14 35  1  0
 35 37  1  0
 36 37  2  0
 37 38  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  35  36  37  38
M  SBL   1  1  38
M  SMT   1 OAc
M  SBV   1 38   -8.1664    5.1732
M  END
>  <MOL_ID>
marinedrugs-11-00775-s002-mod

>  <DOI>
10.3390/md11030775

$$$$

File : marinedrugs-11-00643-s007.mol

 27 31  0  0  0  0  0  0  0  0999 V2000
   -0.4125    1.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    1.6458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674    0.8612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.3763    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6674    0.8612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3819    0.4487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819    0.4487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2069    0.4487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2069    0.4487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4618   -0.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7944   -0.8208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -0.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7944   -0.8208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4618   -0.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2688   -0.5074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8209    0.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5659    0.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7589    1.0618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7589    1.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5659    0.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8209    0.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2688   -0.5074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1493    1.4736    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.1493    1.4736    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.7944   -1.6458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7944   -1.6458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  2  0
  3  4  1  0
  4  5  2  0
  5  2  1  0
  3  6  1  0
  5  7  1  0
  7  8  1  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12  6  2  0
  7 13  2  0
 13 14  1  0
 14 15  1  0
 15  8  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19  8  1  0
  9 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 10  1  0
 21 24  1  0
 18 25  1  0
 14 26  1  0
 11 27  1  0
M  END
>  <MOL_ID>
marinedrugs-11-00643-s007

>  <DOI>
10.3390/md11030643

$$$$

File : marinedrugs-11-00643-s007-mod.mol

 27 31  0  0  0  0  0  0  0  0999 V2000
   -0.0165    1.3685    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2778    1.7809   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0653    0.6883   -0.0140 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3115   -0.3891   -0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7430    3.1899    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7997   -1.7822   -0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2053   -2.2210   -0.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1394    3.6534   -0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0832    5.0575   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7526    5.4159    0.0132 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9646    4.2978    0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0389   -2.9090   -0.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8434   -4.0072   -0.0321 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1674   -3.6257   -0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3677   -4.3317   -0.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5500   -3.6149   -0.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5117   -2.2279   -0.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3672   -1.5775   -0.0476 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3739    3.0045   -0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5341    3.7467   -0.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4789    5.1346   -0.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2671    5.7887   -0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2105    2.8720   -0.0518 Br  0  0  0  0  0  0  0  0  0  0  0  0
    7.1327   -1.2542   -0.0859 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.5300   -4.9252   -0.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4228    6.3281    0.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  2  0
  3  4  1  0
  4  5  2  0
  5  2  1  0
  3  6  1  0
  5  7  1  0
  7  8  1  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12  6  2  0
  7 13  2  0
 13 14  1  0
 14 15  1  0
 15  8  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19  8  1  0
  9 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 10  1  0
 21 24  1  0
 18 25  1  0
 14 26  1  0
 11 27  1  0
M  END
>  <MOL_ID>
marinedrugs-11-00643-s007-mod

>  <DOI>
10.3390/md11030643

$$$$

File : marinedrugs-11-00643-s006.mol

 30 34  0  0  0  0  0  0  0  0999 V2000
   -0.9384    0.5482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1134    0.5482    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1415    1.3328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5259    1.8177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1934    1.3328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3509   -0.1663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1759   -0.1663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4309   -0.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7634   -1.4358    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0960   -0.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7279    0.4468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5349    0.2753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7899   -0.5093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2378   -1.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5867   -0.7229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9384    1.5463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3509    0.8319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1759    0.8319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0960    0.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7634   -0.4377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4309    0.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2378   -0.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7899    0.4888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5349    1.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7279    1.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5867    0.2753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3509    2.2608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7634   -2.2608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699   -0.0352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7634   -1.2627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  1  2  0
  1  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10  6  2  0
  7 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  8  1  0
 13 15  1  0
  3 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  1  0
 21 18  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 18  1  0
 23 26  1  0
 16 27  2  0
  9 28  1  0
  2 29  1  0
 20 30  1  0
M  END
>  <MOL_ID>
marinedrugs-11-00643-s006

>  <DOI>
10.3390/md11030643

$$$$

File : marinedrugs-11-00643-s006-mod.mol

 30 34  0  0  0  0  0  0  0  0999 V2000
   -0.0165    1.3651    0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3199   -0.3844   -0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0733    0.6973   -0.0140 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3037    1.7771   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2100    2.2305    0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3880    3.4758    0.7870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6763    3.9412    0.4760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2359    3.0464   -0.4113 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3599    2.0385   -0.6807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5823    4.1906    1.6713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0556    5.3535    2.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3285    5.8141    1.9310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1357    5.1185    1.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6894    6.7271    2.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8108   -1.7691   -0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2555   -2.0363   -0.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9086   -3.3581   -0.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2581   -1.1096   -0.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4598   -1.7355   -0.0636 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2895   -3.1049   -0.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1790   -4.1744   -0.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7006   -5.4665   -0.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3357   -5.7150   -0.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4388   -4.6692   -0.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3948   -6.2938   -0.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0199   -2.6959   -0.0213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1246    3.1252   -0.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7691   -0.5924    0.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3186   -1.2846   -0.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  1  2  0
  1  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10  6  2  0
  7 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  8  1  0
 13 15  1  0
  3 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  1  0
 21 18  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 18  1  0
 23 26  1  0
 16 27  2  0
  9 28  1  0
  2 29  1  0
 20 30  1  0
M  END
>  <MOL_ID>
marinedrugs-11-00643-s006-mod

>  <DOI>
10.3390/md11030643

$$$$

File : marinedrugs-11-00643-s005.mol

 45 49  0  0  0  0  0  0  0  0999 V2000
   -0.4713    0.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4713   -0.5392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2431   -0.9517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9576   -0.5392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9576    0.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2431    0.6983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6721    0.6983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4971    0.6983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7520    1.4829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0846    1.9678    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4171    1.4829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0491    0.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8561    0.2567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1110    1.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5590    1.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1858   -0.9517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0108   -0.9517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2657   -1.7363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5983   -2.2213    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9309   -1.7363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5628   -0.3386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3698   -0.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6247   -1.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0727   -1.9079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2862   -2.7048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2431   -1.7767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9079    1.2549    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1503    0.3758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6721   -0.9517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8648    0.7883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6617    0.5748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8216    1.6122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5918    1.9079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1110    1.2667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1072    2.0247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9079    1.4802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8054    2.7048    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.3534    0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3182   -1.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4932   -1.7457    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1432   -1.7457    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3182   -2.5707    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3182   -0.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6038   -0.5082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0327   -0.5082    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11  7  2  0
  8 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  9  1  0
  2 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 16  2  0
 17 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 18  1  0
 24 25  1  0
  3 26  1  0
 14 27  1  0
 21 28  1  0
  4 29  2  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  4  0
 33 34  4  0
 34 31  1  0
 32 35  1  0
 34 36  1  0
 33 37  4  0
 28 38  1  6
 39 40  1  0
 39 41  1  0
 39 42  1  0
 39 43  1  0
 43 44  2  0
 43 45  1  0
M  CHG  2  37   1  45  -1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  7  39  40  41  42  43  44  45
M  SMT   1 CF3CO2-
M  END
>  <MOL_ID>
marinedrugs-11-00643-s005

>  <DOI>
10.3390/md11030643

$$$$

File : marinedrugs-11-00643-s005-mod.mol

 45 49  0  0  0  0  0  0  0  0999 V2000
    1.1241    0.4050   -1.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3383    0.3936   -0.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5919    1.2656    0.9194 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6203    2.1347    0.8051 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4276    2.1130   -0.4164 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1355    1.2490   -1.3761 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5597    3.0489   -0.5770 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4600    3.1497   -1.7381 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3721    4.1740   -1.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0492    4.6567   -0.1836 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9692    3.9879    0.3153 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5491    2.4748   -2.9543 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5262    2.8125   -3.8488 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4314    3.8235   -3.5542 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3596    4.5032   -2.3571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7775   -0.5590   -0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2000   -0.2310    0.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8778   -1.4585    0.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9386   -2.4562    0.0701 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6993   -1.9175   -0.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9061    0.9627    0.3461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2711    0.9323    0.5260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9466   -0.2790    0.5639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2615   -1.4707    0.4206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9334   -2.6519    0.4589 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0404    1.2583    1.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7751    4.2720   -4.8069 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1778    2.2815    0.3069 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8709    2.9223    1.7017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2622    2.9517    1.6797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4011    4.2271    1.7083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6298    3.4232    1.9367 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6107    4.7813    2.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3553    5.3112    1.9791 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4194    2.8618    1.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1310    6.2513    2.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6748    5.4943    2.3399 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.8215    3.1884   -0.7438 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8446   12.6502    8.4733 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8636   11.2513    8.4656 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.1571   13.1344    8.4633 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.1680   13.1136    7.3399 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.1392   13.1362    9.7131 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7751   12.3380   10.5598 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9327   14.3275    9.8696 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11  7  2  0
  8 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  9  1  0
  2 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 16  2  0
 17 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 18  1  0
 24 25  1  0
  3 26  1  0
 14 27  1  0
 21 28  1  0
  4 29  2  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  4  0
 33 34  4  0
 34 31  1  0
 32 35  1  0
 34 36  1  0
 33 37  4  0
 28 38  1  0
 39 40  1  0
 39 41  1  0
 39 42  1  0
 39 43  1  0
 43 44  2  0
 43 45  1  0
M  CHG  2  37   1  45  -1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  7  39  40  41  42  43  44  45
M  SMT   1 CF3CO2-
M  END
>  <MOL_ID>
marinedrugs-11-00643-s005-mod

>  <DOI>
10.3390/md11030643

$$$$

File : marinedrugs-11-00643-s004.mol

 30 34  0  0  0  0  0  0  0  0999 V2000
   -0.7145    0.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.5833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    1.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5089    1.8514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    2.3363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1740    1.8514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8060    0.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6129    0.6252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8679    1.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3159    2.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539   -0.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5089   -1.3679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -1.8528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1740   -1.3679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8060    0.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6129   -0.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8679   -0.9263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3159   -1.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6648   -1.1398    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5294   -2.3363    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6648    1.6233    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3935    0.7443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11  7  2  0
  8 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  9  1  0
  2 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 16  2  0
 17 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 18  1  0
 23 25  1  0
 24 26  1  0
  3 27  1  0
 14 28  1  0
 21 29  1  0
  6 30  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  1  30
M  SBL   1  1  34
M  SMT   1 Me
M  SBV   1 34   -7.3012    6.6767
M  END
>  <MOL_ID>
marinedrugs-11-00643-s004

>  <DOI>
10.3390/md11030643

$$$$

File : marinedrugs-11-00643-s004-mod.mol

 30 34  0  0  0  0  0  0  0  0999 V2000
    0.1044    1.5217   -0.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6422   -0.5844   -1.1867 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0568   -0.1936   -1.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1591    1.3322   -1.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5190    1.9125   -0.1369 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6100    1.7377   -1.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4589    1.8266   -2.5546 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7237    2.2420   -2.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6358    2.3905   -0.7340 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3681    2.0914   -0.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2490    1.5946   -3.9154 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2746    1.7723   -4.8001 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5257    2.1819   -4.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7542    2.4173   -3.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6972   -0.5043    1.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5871   -1.8451    1.8219 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4079   -1.8450    2.9624 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9701   -0.5915    3.0583 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5390    0.1922    2.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1210   -3.0014    1.4702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0056   -4.1352    2.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8066   -4.1314    3.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5089   -3.0001    3.7340 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9504   -5.6941    4.4317 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.6092   -3.0166    5.2718 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.5434   -1.5885   -1.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9287    2.4200   -5.6021 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9167   -3.0074    0.3687 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6628    3.3744   -0.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11  7  2  0
  8 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  9  1  0
  2 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 16  2  0
 17 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 18  1  0
 23 25  1  0
 24 26  1  0
  3 27  1  0
 14 28  1  0
 21 29  1  0
  6 30  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  1  30
M  SBL   1  1  34
M  SMT   1 Me
M  SBV   1 34   -7.3012    6.6767
M  END
>  <MOL_ID>
marinedrugs-11-00643-s004-mod

>  <DOI>
10.3390/md11030643

$$$$

File : marinedrugs-11-00643-s003.mol

 38 42  0  0  0  0  0  0  0  0999 V2000
   -0.6489    0.3271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6489   -0.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0656   -0.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7800   -0.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7800    0.3271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0656    0.7396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3634    0.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1884    0.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4433    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7759    2.1800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1084    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7404    0.2973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5474    0.4689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8023    1.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2503    1.8666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3634   -0.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1884   -0.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4433   -1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7759   -2.1800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1084   -1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7404   -0.2973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5474   -0.4689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8023   -1.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2503   -1.8666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7759   -3.0050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0614   -2.5925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3634   -3.7194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4904   -3.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4904   -4.2425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0656   -1.7354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0656    1.5646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3634    0.7396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4945   -0.9104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7759    3.0050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1925    3.5883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0614    2.5925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4904    3.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4904    4.2425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11  7  2  0
  8 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  9  1  0
  2 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 16  2  0
 17 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 18  1  0
 19 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 28 29  2  0
  3 30  2  0
  6 31  2  0
  1 32  1  0
  4 33  1  0
 10 34  1  0
 34 35  1  0
 34 36  1  0
 34 37  1  0
 37 38  2  0
M  END
>  <MOL_ID>
marinedrugs-11-00643-s003

>  <DOI>
10.3390/md11030643

$$$$

File : marinedrugs-11-00643-s003-mod.mol

 38 42  0  0  0  0  0  0  0  0999 V2000
   -0.0164    1.3608    0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2956   -0.7276   -0.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5547    0.0224   -0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5362    1.3873   -0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2427    2.1108    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8002    2.1402   -0.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4115    2.8485    1.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6014    3.4120    0.6253 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7046    3.0716   -0.7083 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6417    2.3153   -1.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0478    3.0324    2.4468 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8609    3.7690    3.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0362    4.3264    2.7984 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4086    4.1519    1.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2619   -0.7570    0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8518   -1.4768    1.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0507   -2.0354    0.6805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1789   -1.6816   -0.6474 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1232   -0.9214   -1.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4631   -1.6741    2.4763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2605   -2.4191    3.3175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4447   -2.9718    2.8521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8417   -2.7840    1.5455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2979   -2.0661   -1.5112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0843   -1.4863   -2.9109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3748   -3.5917   -1.5975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5836   -1.5301   -0.9363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3167   -0.6983   -1.6341 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3121   -1.9439   -0.0202 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2262    3.3271    0.0070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2024    2.0242    0.0188 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7407   -0.6410   -0.0368 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8072    3.4649   -1.5891 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5673    2.8992   -2.9903 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8826    4.9913   -1.6614 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1035    2.9232   -1.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8232    2.0986   -1.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11  7  2  0
  8 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  9  1  0
  2 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 16  2  0
 17 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 18  1  0
 19 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 28 29  2  0
  3 30  2  0
  6 31  2  0
  1 32  1  0
  4 33  1  0
 10 34  1  0
 34 35  1  0
 34 36  1  0
 34 37  1  0
 37 38  2  0
M  END
>  <MOL_ID>
marinedrugs-11-00643-s003-mod

>  <DOI>
10.3390/md11030643

$$$$

File : marinedrugs-11-00643-s002.mol

 30 33  0  0  0  0  0  0  0  0999 V2000
   -1.7450    0.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3160    0.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0305    0.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1129   -0.3965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1129    0.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3984    0.8410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5419    0.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8274    0.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3669    0.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5700    0.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2869   -0.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9544   -0.8410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6218   -0.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8249   -0.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1575   -0.8410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4900   -0.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4288   -0.5276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9808    0.0855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7259    0.8701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9189    1.0416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1220    1.0416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9290    0.8701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1839    0.0855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6319   -0.5276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9544   -1.6660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1575   -1.6660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9808   -0.1281    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.6423   -1.3245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8274    1.6660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3984    1.6660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0
  3  1  1  0
  4  5  2  0
  5  6  1  0
  6  2  1  0
  7  8  1  0
  8  5  1  0
  7  9  1  0
  1 10  1  0
  7 11  2  0
 11 12  1  0
 12 13  1  0
 13  9  2  0
 10 14  2  0
 14 15  1  0
 15 16  1  0
 16  1  2  0
 13 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20  9  1  0
 10 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 14  1  0
 12 25  1  0
 15 26  1  0
 23 27  1  0
 17 28  1  0
  8 29  2  0
  6 30  1  0
M  END
>  <MOL_ID>
marinedrugs-11-00643-s002

>  <DOI>
10.3390/md11030643

$$$$

File : marinedrugs-11-00643-s002-mod.mol

 30 33  0  0  0  0  0  0  0  0999 V2000
   -0.0179    1.4704    0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1469   -0.6885    0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3461   -2.1719    0.0223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2860   -2.7649    0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1281   -2.0752    0.0017 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5226   -5.0026    0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2658   -4.2540    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6806   -6.4698    0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1514    2.3663    0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8007   -4.4785    0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6991   -5.4804    0.0317 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0640   -6.7064    0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6385    3.6743    0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7363    3.5795    0.0270 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1185    2.2671    0.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5307   -8.0168    0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6368   -9.0656   -0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2702   -8.8293   -0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7884   -7.5380   -0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5294    2.1572   -0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3791    3.2279   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8793    4.5235   -0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5199    4.7514    0.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6613   -5.3581    0.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3447    4.3349    0.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0747    5.9888   -0.0067 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -6.5929   -8.2122    0.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2048   -4.8475   -0.0125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2816   -2.5487   -0.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0
  3  1  1  0
  4  5  2  0
  5  6  1  0
  6  2  1  0
  7  8  1  0
  8  5  1  0
  7  9  1  0
  1 10  1  0
  7 11  2  0
 11 12  1  0
 12 13  1  0
 13  9  2  0
 10 14  2  0
 14 15  1  0
 15 16  1  0
 16  1  2  0
 13 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20  9  1  0
 10 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 14  1  0
 12 25  1  0
 15 26  1  0
 23 27  1  0
 17 28  1  0
  8 29  2  0
  6 30  1  0
M  END
>  <MOL_ID>
marinedrugs-11-00643-s002-mod

>  <DOI>
10.3390/md11030643

$$$$

File : marinedrugs-11-00643-s001.mol

 28 32  0  0  0  0  0  0  0  0999 V2000
   -0.4125    1.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    1.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674    0.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.3756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6674    0.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3819    0.4481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819    0.4481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2069    0.4481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2069    0.4481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4618   -0.3366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7944   -0.8215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -0.3366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7944   -0.8215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4618   -0.3366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2688   -0.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8209    0.1050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5659    0.8896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7589    1.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7589    1.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5659    0.8896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8209    0.1050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2688   -0.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1493    1.4730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1493    1.4730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7957   -1.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7944   -1.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  2  0
  3  4  1  0
  4  5  1  0
  5  2  2  0
  3  6  1  0
  5  7  1  0
  7  8  1  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12  6  2  0
  7 13  2  0
 13 14  1  0
 14 15  1  0
 15  8  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19  8  1  0
  9 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 10  1  0
 21 24  1  0
 18 25  1  0
  4 26  1  0
 11 27  1  0
 14 28  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  1  27
M  SBL   1  1  31
M  SMT   1 Me
M  SBV   1 31   -7.2201    4.2246
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  1  28
M  SBL   2  1  32
M  SMT   2 Me
M  SBV   2 32   -7.2188    4.2246
M  END
>  <MOL_ID>
marinedrugs-11-00643-s001

>  <DOI>
10.3390/md11030643

$$$$

File : marinedrugs-11-00643-s001-mod.mol

 28 32  0  0  0  0  0  0  0  0999 V2000
   -0.0169    1.3971    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2772    1.8285   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0955    0.7252   -0.0141 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3075   -0.4001   -0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7214    3.2371    0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7897   -1.7961   -0.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2286   -2.9268    0.7344 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1155    4.3520   -0.7451 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8752    5.4906   -0.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8657    5.0966    0.4451 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7641    3.7571    0.6996 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8328   -2.2876   -0.7410 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9741   -3.6242   -0.4907 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0134   -4.0442    0.4033 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7195   -5.2771    0.9785 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6681   -5.3870    1.8616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1033   -4.2792    2.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1666   -3.0603    1.6272 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0339    4.4562   -1.6180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2843    5.6686   -2.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4619    6.7973   -1.8543 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5345    6.7157   -0.9939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1223    5.7487   -2.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9248   -4.3816    2.8778 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0654    0.7384   -0.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781    5.9851    1.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9960   -4.4861   -1.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  2  0
  3  4  1  0
  4  5  1  0
  5  2  2  0
  3  6  1  0
  5  7  1  0
  7  8  1  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12  6  2  0
  7 13  2  0
 13 14  1  0
 14 15  1  0
 15  8  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19  8  1  0
  9 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 10  1  0
 21 24  1  0
 18 25  1  0
  4 26  1  0
 11 27  1  0
 14 28  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  1  27
M  SBL   1  1  31
M  SMT   1 Me
M  SBV   1 31   -7.2201    4.2246
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  1  28
M  SBL   2  1  32
M  SMT   2 Me
M  SBV   2 32   -7.2188    4.2246
M  END
>  <MOL_ID>
marinedrugs-11-00643-s001-mod

>  <DOI>
10.3390/md11030643

$$$$

File : marinedrugs-11-00611-s004.mol

 60 62  0  0  0  0  0  0  0  0999 V2000
   -2.5006    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0730    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0730   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3585    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0730    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0730   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3585   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  1  1  0
  4  5  2  0
  5  6  1  0
  6  2  1  0
  7  8  1  0
  8  5  1  0
 11 12  2  0
 12  7  1  0
 10 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 11  1  0
 13 17  1  0
 17 18  1  0
 19 20  1  0
 21  9  1  0
  9 22  1  0
 22 23  1  0
 23 17  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 26  2  0
  3 31  2  0
  6 32  1  1
 32 33  1  0
 32 34  1  0
 16 35  2  0
  7 21  1  6
 22 36  2  0
 23 24  1  1
 14 20  1  1
 20 37  1  0
 29 38  1  0
  1 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 44 45  1  0
 45 46  1  0
 45 47  2  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 46  2  0
 51 52  1  0
 52 42  1  0
 51 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 39 60  1  6
 40 44  1  1
M  END
>  <MOL_ID>
marinedrugs-11-00611-s004

>  <DOI>
10.3390/md11030611

$$$$

File : marinedrugs-11-00611-s004-mod.mol

 60 62  0  0  0  0  0  0  0  0999 V2000
    2.5736   -0.3671    2.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2556   -2.3803    1.5552 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4406   -1.8541    1.9230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6489   -3.1821   -0.0599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0099   -4.1021    0.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1264   -3.8259    1.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4202   -5.6400   -0.8521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3161   -5.3716    0.0716 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3599   -8.0929   -0.6968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1228   -8.7926    2.3470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9201   -6.6261    0.8209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7171   -5.6809   -0.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6894   -9.4424    1.4804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1551   -9.2237    1.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6211   -8.0091    1.9511 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1441   -6.7926    1.5909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9732  -10.3349    0.7457 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5352  -11.5438    0.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7382  -10.1454   -1.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4771   -9.0685   -0.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1597   -6.9600   -1.5692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3484   -8.9132   -0.4066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5266  -10.0316    0.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1989  -11.2846    0.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6855  -11.0375    0.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4056  -11.1557    1.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3280  -10.6987   -1.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6907  -10.4722   -1.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4146  -10.5849    0.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7685  -10.9297    1.2685 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4000   -2.5774    2.0887 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8441   -4.5029    2.6983 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9977   -4.2225    3.6634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4569   -3.9507    3.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7722   -5.8002    1.9309 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7288   -8.7639   -0.9458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9845   -9.2198   -0.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7554  -10.3629    0.0891 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0097   -0.0354    2.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1773    1.4829    2.6261 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2479    2.0204    3.6229 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8383    3.3017    3.5405 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2391    4.0099    2.6411 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6134    1.8147    3.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8131    3.3080    3.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5610    4.0643    4.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2537    3.9209    1.8455 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4369    5.2908    1.8151 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1789    6.0477    2.9426 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7440    5.4341    4.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5854    5.2977    4.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8823    3.8546    4.5658 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3445    5.7006    4.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7868    4.7678    4.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7165    5.4472    5.4870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8650    4.5001    5.8403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7947    5.1794    6.8478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9432    4.2324    7.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8729    4.9117    8.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2878   -0.6193    3.8131 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  1  1  0
  4  5  2  0
  5  6  1  0
  6  2  1  0
  7  8  1  0
  8  5  1  0
 11 12  2  0
 12  7  1  0
 10 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 11  1  0
 13 17  1  0
 17 18  1  0
 19 20  1  0
 21  9  1  0
  9 22  1  0
 22 23  1  0
 23 17  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 26  2  0
  3 31  2  0
  6 32  1  0
 32 33  1  0
 32 34  1  0
 16 35  2  0
  7 21  1  0
 22 36  2  0
 23 24  1  0
 14 20  1  0
 20 37  1  0
 29 38  1  0
  1 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 44 45  1  0
 45 46  1  0
 45 47  2  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 46  2  0
 51 52  1  0
 52 42  1  0
 51 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 39 60  1  0
 40 44  1  0
M  END
>  <MOL_ID>
marinedrugs-11-00611-s004-mod

>  <DOI>
10.3390/md11030611

$$$$

File : marinedrugs-11-00611-s003.mol

 68 69  0  0  0  0  0  0  0  0999 V2000
   -3.9296    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3585    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0730   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3585   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3585   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0730    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0730   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  4  5  1  0
  5  1  1  0
  6  7  1  0
  7  4  1  0
  8  9  2  0
  9 10  1  0
 10  6  1  0
 11 12  1  0
 12  9  1  0
 15 16  2  0
 16 11  1  0
 14 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 15  1  0
  2 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24  3  2  0
 25 26  1  0
 27 24  1  0
 28 29  2  0
 29 30  1  0
 30 27  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 29  1  0
 17 35  1  0
 35 36  1  0
 37 38  1  0
 39 13  1  0
 13 40  1  0
 40 41  1  0
 41 35  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 44  2  0
 21 49  2  0
 50 51  1  0
 51 52  1  0
 22 51  1  1
  1 53  1  1
  5 54  1  1
 53 55  1  0
 27 26  1  1
 31 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
  7 61  2  0
 10 62  1  1
 62 63  1  0
 62 64  1  0
 20 65  2  0
 11 39  1  6
 40 66  2  0
 41 42  1  1
 18 38  1  1
 38 67  1  0
 47 68  1  0
M  END
>  <MOL_ID>
marinedrugs-11-00611-s003

>  <DOI>
10.3390/md11030611

$$$$

File : marinedrugs-11-00611-s003-mod.mol

 68 69  0  0  0  0  0  0  0  0999 V2000
    0.4336    5.3125    0.8613 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0755    3.8932    0.9208 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0261   -0.0225    1.7777 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0559    4.8261   -0.9756 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8889    5.4528    0.4102 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8353    4.6075   -2.6798 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4572    5.0719   -1.4724 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3777    4.1594   -5.2665 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2103    4.8082   -4.6693 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1976    4.8464   -3.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0947    5.5475   -6.8153 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1471    5.4950   -5.3529 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2005    6.7706   -7.1534 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5227    4.8187   -6.0886 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0753    4.1491   -7.1932 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7776    4.3298   -7.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7149    5.3541   -7.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6919    4.5111   -8.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1386    3.1719   -8.1265 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8496    3.0392   -7.7292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2125    3.5172    0.7934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5809    2.0573    0.8546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0295    1.9119    0.6914 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6589    0.8304    1.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4456    1.9586    3.0538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8583    1.8622    1.6891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1491    0.6809    1.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3666   -0.6853    0.3297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7156   -1.1742    1.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5882   -0.5683    1.6509 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4181   -5.1290    0.9933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5293   -4.1418    0.7443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4445   -2.9255    1.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1674   -2.4591    1.8735 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9343    6.6953   -7.2174 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7261    7.3663   -8.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1780    6.6405   -9.6110 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8440    5.1508   -9.5108 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7646    6.8316   -7.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8416    7.6207   -6.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3283    7.4869   -6.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9683    8.8783   -6.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4917    9.6251   -4.8675 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0814    9.3892   -3.6393 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4694   10.5492   -4.9801 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0310   11.2354   -3.8642 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6174   10.9967   -2.6298 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6463   10.0726   -2.5203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0750    4.3540    0.6296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2371   -0.1796   -0.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8631    1.3027   -0.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2841    1.8786   -1.6197 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2666    5.9391    2.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7427    4.7847    1.3412 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2029    5.3506    3.1520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9984   -6.4072    1.6019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8703   -7.4094    1.8547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4505   -8.6876    2.4633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3224   -9.6898    2.7161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9027  -10.9680    3.3246 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2448    5.6877   -0.7858 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1296    3.7627   -2.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5691    4.0706   -3.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0366    3.7313   -1.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3234    1.9398   -7.8271 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2305    8.5113   -5.7954 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1449    4.4697  -10.8474 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1882   11.6708   -1.5306 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  4  5  1  0
  5  1  1  0
  6  7  1  0
  7  4  1  0
  8  9  2  0
  9 10  1  0
 10  6  1  0
 11 12  1  0
 12  9  1  0
 15 16  2  0
 16 11  1  0
 14 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 15  1  0
  2 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24  3  2  0
 25 26  1  0
 27 24  1  0
 28 29  2  0
 29 30  1  0
 30 27  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 29  1  0
 17 35  1  0
 35 36  1  0
 37 38  1  0
 39 13  1  0
 13 40  1  0
 40 41  1  0
 41 35  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 44  2  0
 21 49  2  0
 50 51  1  0
 51 52  1  0
 22 51  1  0
  1 53  1  0
  5 54  1  0
 53 55  1  0
 27 26  1  0
 31 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
  7 61  2  0
 10 62  1  0
 62 63  1  0
 62 64  1  0
 20 65  2  0
 11 39  1  0
 40 66  2  0
 41 42  1  0
 18 38  1  0
 38 67  1  0
 47 68  1  0
M  END
>  <MOL_ID>
marinedrugs-11-00611-s003-mod

>  <DOI>
10.3390/md11030611

$$$$

File : marinedrugs-11-00611-s002.mol

 48 49  0  0  0  0  0  0  0  0999 V2000
  -10.4853   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7708    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0563   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3418    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6274   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9129    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1984   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3734   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6590    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9445   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5155   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2300    0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0866   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8011    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3423   -0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3721    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7713   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0568    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2002   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4858    0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6292   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9147    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0581   -0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3436    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4871   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4871   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7726    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9160   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2015    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5291    0.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1935    1.0995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3731    1.0132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0875   -1.0132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8722   -1.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4853   -0.7161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3137    0.0908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3436    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2002   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9147   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7713   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0568    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3423    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7713    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3721    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8011    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5155   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8011   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9445   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
 10  9  1  0
 11 12  1  0
 12 10  1  0
 13 14  1  0
 14 11  1  0
 15 16  1  0
 16 13  1  0
 17 18  1  0
 18 15  1  0
 19 20  1  0
 20 17  1  0
 21 22  2  0
 22 19  1  0
 23 24  1  0
 24 21  1  0
 25 26  2  0
 26 27  1  0
 27 23  1  0
 28 29  1  0
 29 26  1  0
 28 30  2  0
 30 31  1  0
 31 32  1  0
 32 29  2  0
 28 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 30  1  0
 24 37  2  0
 19 38  1  6
 38 39  1  0
 17 40  2  0
 18 41  1  1
 41 42  1  0
 41 43  1  0
 16 44  2  0
 14 45  1  1
 11 46  1  6
 46 47  1  0
 10 48  2  0
M  END
>  <MOL_ID>
marinedrugs-11-00611-s002

>  <DOI>
10.3390/md11030611

$$$$

File : marinedrugs-11-00611-s002-mod.mol

 48 49  0  0  0  0  0  0  0  0999 V2000
   -2.9738    0.6357   -0.4943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4668   -0.8019   -0.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7672   -1.2160   -1.6596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2602   -2.6536   -1.5287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5605   -3.0676   -2.8248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0536   -4.5053   -2.6939 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6356   -4.9131   -3.9706 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8465   -5.4112   -3.9310 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4832   -5.7397   -2.6052 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9520   -7.1719   -2.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0120   -9.0823   -1.5353 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5562   -7.6900   -1.5266 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6786   -9.5318    0.5293 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0711   -9.6086   -0.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5889  -10.2094    2.6440 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7102  -10.1623    1.8977 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2389  -11.3053    4.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6196  -10.8224    3.9742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2467  -12.8781    5.4577 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0885  -12.3380    5.1896 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0819  -13.1077    7.7585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2574  -13.5429    6.8101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9280  -13.3156   10.0397 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0924  -13.7566    9.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6046  -12.3530   11.8127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9534  -13.2847   12.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9384  -13.9618   11.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0936  -13.1884   14.5609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1476  -13.7355   13.5685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9206  -13.9594   15.7207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9469  -14.9011   15.4558 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4911  -14.7733   14.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0271  -12.1561   14.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7762  -11.8911   15.6657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6024  -12.6476   16.8155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6873  -13.6771   16.8469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3470  -14.6910    9.3028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6070  -13.9047    4.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7214  -15.0224    4.4745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7370  -10.7646    3.8611 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0844   -9.7883    5.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1119   -8.6072    5.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1224  -10.4303    6.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7446  -10.6274    2.3273 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9825   -8.8139    0.6616 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4045   -9.1592   -2.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3391   -8.4607   -1.3396 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7855   -7.8583   -3.6001 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
 10  9  1  0
 11 12  1  0
 12 10  1  0
 13 14  1  0
 14 11  1  0
 15 16  1  0
 16 13  1  0
 17 18  1  0
 18 15  1  0
 19 20  1  0
 20 17  1  0
 21 22  2  0
 22 19  1  0
 23 24  1  0
 24 21  1  0
 25 26  2  0
 26 27  1  0
 27 23  1  0
 28 29  1  0
 29 26  1  0
 28 30  2  0
 30 31  1  0
 31 32  1  0
 32 29  2  0
 28 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 30  1  0
 24 37  2  0
 19 38  1  0
 38 39  1  0
 17 40  2  0
 18 41  1  0
 41 42  1  0
 41 43  1  0
 16 44  2  0
 14 45  1  0
 11 46  1  0
 46 47  1  0
 10 48  2  0
M  END
>  <MOL_ID>
marinedrugs-11-00611-s002-mod

>  <DOI>
10.3390/md11030611

$$$$

File : marinedrugs-11-00599-s001.mol

 22 21  0  0  0  0  0  0  0  0999 V2000
   -5.7158   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
  4 18  1  0
 14 19  2  0
 16 20  1  0
 12 21  1  0
  8 22  1  0
M  END
>  <MOL_ID>
marinedrugs-11-00599-s001

>  <DOI>
10.3390/md11030599

$$$$

File : marinedrugs-11-00599-s001-mod.mol

 22 21  0  0  0  0  0  0  0  0999 V2000
    1.2517   -4.0109    5.3068 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0750   -4.1430    3.8949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3481   -3.8045    3.5329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0806   -4.6699    2.8766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5229   -4.3580    2.5711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6285   -3.7557    1.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0709   -3.4438    0.8631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4351   -2.2112    0.6100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8612   -1.9104    0.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6485   -1.5005    1.4732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0746   -1.1997    1.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0485   -1.9409    1.5572 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4736   -1.6477    1.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8595   -2.5128   -0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2025   -2.4142   -0.5786 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5163   -3.1135   -1.6711 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4382   -3.8310   -2.4419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4808   -5.9772    2.4270 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0562   -3.2910   -0.4779 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9486   -3.1858   -2.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7439   -3.0866    2.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4280   -1.0939    0.7021 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
  4 18  1  0
 14 19  2  0
 16 20  1  0
 12 21  1  0
  8 22  1  0
M  END
>  <MOL_ID>
marinedrugs-11-00599-s001-mod

>  <DOI>
10.3390/md11030599

$$$$

File : marinedrugs-11-00571-s004.mol

 34 37  0  0  0  0  0  0  0  0999 V2000
   -3.6929   -0.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6929   -1.3116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9784   -1.7241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2639   -1.3116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2639   -0.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9784   -0.0741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5495   -1.7241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8350   -1.3116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8350   -0.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5495   -0.0741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1205   -0.0741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1205    0.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8350    1.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5495    0.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6641   -0.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1490    0.3384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6641    1.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3051    1.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8201    1.8457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9997    1.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6105    0.5971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1255    1.2645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6105   -0.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4074    0.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3391    2.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8350    0.3384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1205    1.5759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4610    1.2194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4163    2.3429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5495   -0.8991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4074   -1.7241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1205   -0.8991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1925   -1.9304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4781   -2.3429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 11 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
 18 19  1  0
 19 20  1  0
 20 17  1  0
 21 22  1  0
 22 18  1  0
 21 23  1  0
 21 24  1  0
 22 25  2  0
  9 26  1  1
 12 27  1  1
 17 28  1  6
 20 29  1  6
 10 30  1  6
  2 31  1  1
 11 32  1  6
  7 33  1  1
 33 34  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  33  34
M  SBL   1  1  36
M  SMT   1 OMe
M  SBV   1 36   -7.1590    4.6490
M  END
>  <MOL_ID>
marinedrugs-11-00571-s004

>  <DOI>
10.3390/md11020571

$$$$

File : marinedrugs-11-00571-s004-mod.mol

 34 37  0  0  0  0  0  0  0  0999 V2000
   -0.0187    1.5311    0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5591   -0.4616    1.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8667    0.2322    1.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2493    1.3217    1.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4281    2.0084   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6729   -0.4405    2.7601 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1116    0.0602    2.8104 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0659    1.5896    2.7732 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5693    1.9849    1.3797 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4441    2.1961    2.9414 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2479    3.7381    2.9304 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8454    4.1505    1.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4846    3.4963    1.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1114    1.9817    4.3043 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1229    3.1576    4.3857 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5812    4.2654    3.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4809    7.2704    5.6771 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7095    6.0418    4.7944 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3708    5.5646    4.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3501    7.1187    7.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7995    7.7405    6.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3641    7.3348    8.6424 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5557    5.6187    7.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4671    8.6895    5.6271 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3827    1.9634    3.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1421    4.1210    3.9160 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2700    4.4289    2.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8021    6.6343    3.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2994    1.6284    0.6531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3246   -0.5065   -0.1695 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0991    1.8864    2.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0496   -0.1853    4.0204 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0779   -1.1632    4.3968 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 11 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
 18 19  1  0
 19 20  1  0
 20 17  1  0
 21 22  1  0
 22 18  1  0
 21 23  1  0
 21 24  1  0
 22 25  2  0
  9 26  1  0
 12 27  1  0
 17 28  1  0
 20 29  1  0
 10 30  1  0
  2 31  1  0
 11 32  1  0
  7 33  1  0
 33 34  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  33  34
M  SBL   1  1  36
M  SMT   1 OMe
M  SBV   1 36   -7.1590    4.6490
M  END
>  <MOL_ID>
marinedrugs-11-00571-s004-mod

>  <DOI>
10.3390/md11020571

$$$$

File : marinedrugs-11-00571-s003.mol

 33 36  0  0  0  0  0  0  0  0999 V2000
   -3.6929   -0.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6929   -1.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9784   -1.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2639   -1.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2639   -0.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9784    0.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5495   -1.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8350   -1.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8350   -0.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5495    0.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1205    0.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1205    0.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8350    1.2665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5495    0.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6641   -0.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1490    0.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6641    1.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3051    1.2814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8201    1.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9997    1.8626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6105    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1255    1.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6105   -0.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4074    0.9137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3391    2.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8350    0.4415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1205    1.6790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4610    1.3225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4163    2.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5495   -0.7960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4074   -1.6210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1205   -0.7960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5495   -2.4460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 11 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
 18 19  1  0
 19 20  1  0
 20 17  1  0
 21 22  1  0
 22 18  1  0
 21 23  1  0
 21 24  1  0
 22 25  2  0
  9 26  1  1
 12 27  1  1
 17 28  1  6
 20 29  1  6
 10 30  1  6
  2 31  1  1
 11 32  1  6
  7 33  1  1
M  END
>  <MOL_ID>
marinedrugs-11-00571-s003

>  <DOI>
10.3390/md11020571

$$$$

File : marinedrugs-11-00571-s003-mod.mol

 33 36  0  0  0  0  0  0  0  0999 V2000
   -0.0187    1.5311    0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5591   -0.4616    1.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8667    0.2322    1.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2493    1.3217    1.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4281    2.0084   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6729   -0.4405    2.7601 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1116    0.0602    2.8104 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0659    1.5896    2.7732 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5693    1.9849    1.3797 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4441    2.1961    2.9414 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2479    3.7381    2.9304 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8454    4.1505    1.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4846    3.4963    1.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1114    1.9817    4.3043 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1229    3.1576    4.3857 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5812    4.2654    3.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4809    7.2704    5.6771 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7095    6.0418    4.7944 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3708    5.5646    4.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3501    7.1187    7.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7995    7.7405    6.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3641    7.3348    8.6424 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5557    5.6187    7.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4671    8.6895    5.6271 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3827    1.9634    3.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1421    4.1210    3.9160 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2700    4.4289    2.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8021    6.6343    3.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2994    1.6284    0.6531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3246   -0.5065   -0.1695 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0991    1.8864    2.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0496   -0.1853    4.0204 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 11 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
 18 19  1  0
 19 20  1  0
 20 17  1  0
 21 22  1  0
 22 18  1  0
 21 23  1  0
 21 24  1  0
 22 25  2  0
  9 26  1  0
 12 27  1  0
 17 28  1  0
 20 29  1  0
 10 30  1  0
  2 31  1  0
 11 32  1  0
  7 33  1  0
M  END
>  <MOL_ID>
marinedrugs-11-00571-s003-mod

>  <DOI>
10.3390/md11020571

$$$$

File : marinedrugs-11-00571-s002.mol

 38 41  0  0  0  0  0  0  0  0999 V2000
   -3.6922   -0.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6922   -1.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9777   -2.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2632   -1.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2632   -0.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9777   -0.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5488   -2.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8343   -1.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8343   -0.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5488   -0.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1198   -0.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1198    0.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8343    0.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5488    0.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6648   -0.6384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1497    0.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6648    0.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3057    0.8689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8208    1.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0003    1.4501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6111    0.2877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1262    0.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6111   -0.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4080    0.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3398    1.7520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8343    0.0290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1198    1.2665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0773   -1.3529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4617    0.9100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4170    2.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5488   -1.2085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4067   -2.0335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1198   -1.2085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2632    0.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9791    0.0290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6936    1.2665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6936    0.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4080    0.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 11 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
 18 19  1  0
 19 20  1  0
 20 17  1  0
 21 22  1  0
 22 18  1  0
 21 23  1  0
 21 24  1  0
 22 25  2  0
  9 26  1  1
 12 27  1  1
 15 28  1  1
 17 29  1  6
 20 30  1  6
 10 31  1  6
  2 32  1  1
 11 33  1  6
  5 34  1  1
 34 35  1  0
 35 37  1  0
 36 37  2  0
 37 38  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  35  36  37  38
M  SBL   1  1  38
M  SMT   1 OAc
M  SBV   1 38   -8.1279    5.1234
M  END
>  <MOL_ID>
marinedrugs-11-00571-s002

>  <DOI>
10.3390/md11020571

$$$$

File : marinedrugs-11-00571-s002-mod.mol

 38 41  0  0  0  0  0  0  0  0999 V2000
    0.0275    1.7185   -0.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0518    0.1925   -0.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5250   -0.4081    1.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9343    0.1279    1.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1337    1.6129    1.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4922    2.1567   -0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940   -0.7243    1.5518 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3245   -0.3131    1.7454 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3680    1.1140    2.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5940    2.0277    1.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8056    1.6002    2.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7927    3.0305    2.9428 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1563    3.9425    1.9111 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6951    3.4947    1.7510 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7342    0.8621    3.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8678    1.8943    3.5595 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2616    3.2887    3.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9842    5.1851    6.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8634    4.3858    4.8359 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3852    4.1922    4.4919 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1837    4.3066    7.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4402    5.3758    6.4738 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5141    4.0851    8.5898 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1581    3.0027    6.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0595    6.4711    6.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9196    1.1443    3.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9647    3.0447    4.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0526    0.5561    4.5287 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7606    3.7434    2.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7492    5.5510    4.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0266    1.9259    0.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4163   -0.2075   -0.2761 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2259    1.6150    1.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4174    2.2433    2.4712 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9757    1.7151    3.7032 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5594    2.9824    4.8309 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4535    2.1699    4.8530 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9822    1.6671    6.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 11 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
 18 19  1  0
 19 20  1  0
 20 17  1  0
 21 22  1  0
 22 18  1  0
 21 23  1  0
 21 24  1  0
 22 25  2  0
  9 26  1  0
 12 27  1  0
 15 28  1  0
 17 29  1  0
 20 30  1  0
 10 31  1  0
  2 32  1  0
 11 33  1  0
  5 34  1  0
 34 35  1  0
 35 37  1  0
 36 37  2  0
 37 38  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  35  36  37  38
M  SBL   1  1  38
M  SMT   1 OAc
M  SBV   1 38   -8.1279    5.1234
M  END
>  <MOL_ID>
marinedrugs-11-00571-s002-mod

>  <DOI>
10.3390/md11020571

$$$$

File : marinedrugs-11-00551-s007.mol

 11 10  0  0  0  0  0  0  0  0999 V2000
   -3.9592   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1342   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3092   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4842   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6592   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1658   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9908   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8158   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5303    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2447   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9592    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  3  0
  3  4  1  0
  4  5  3  0
  5  6  1  0
  6  7  3  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
M  END
>  <MOL_ID>
marinedrugs-11-00551-s007

>  <DOI>
10.3390/md11020551

$$$$

File : marinedrugs-11-00551-s007-mod.mol

 11 10  0  0  0  0  0  0  0  0999 V2000
   -0.0179    1.4678    0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0180   -1.1779   -0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0367   -2.5548   -0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0526   -3.7287   -0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0713   -5.1055   -0.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0872   -6.2794   -0.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1066   -7.7112   -0.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0400   -8.3942   -0.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0196   -9.9011   -0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9566  -10.3954    0.9176 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  3  0
  3  4  1  0
  4  5  3  0
  5  6  1  0
  6  7  3  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
M  END
>  <MOL_ID>
marinedrugs-11-00551-s007-mod

>  <DOI>
10.3390/md11020551

$$$$

File : marinedrugs-11-00551-s006.mol

 13 12  0  0  0  0  0  0  0  0999 V2000
   -3.9592   -0.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1342   -0.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3092   -0.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4842   -0.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6592   -0.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1658   -0.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9908   -0.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8158   -0.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5303    0.1922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2447   -0.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0293   -1.0172    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5303    1.0172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9592    0.1922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  3  0
  3  4  1  0
  4  5  3  0
  5  6  1  0
  6  7  3  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
  9 12  1  0
 10 13  1  0
M  END
>  <MOL_ID>
marinedrugs-11-00551-s006

>  <DOI>
10.3390/md11020551

$$$$

File : marinedrugs-11-00551-s006-mod.mol

 13 12  0  0  0  0  0  0  0  0999 V2000
   -0.0179    1.4678    0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0180   -1.1779   -0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0367   -2.5548   -0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0526   -3.7287   -0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0713   -5.1055   -0.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0872   -6.2794   -0.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1071   -7.7512   -0.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3282   -8.2808   -0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3082   -9.8062    0.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9511   -8.3327   -1.5240 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0320   -7.7266    1.0837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6413  -10.3097   -0.0192 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  3  0
  3  4  1  0
  4  5  3  0
  5  6  1  0
  6  7  3  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
  9 12  1  0
 10 13  1  0
M  END
>  <MOL_ID>
marinedrugs-11-00551-s006-mod

>  <DOI>
10.3390/md11020551

$$$$

File : marinedrugs-11-00551-s005.mol

 13 12  0  0  0  0  0  0  0  0999 V2000
   -3.9592   -0.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1342   -0.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3092   -0.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4842   -0.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6592   -0.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1658   -0.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9908   -0.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8158   -0.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5303    0.1922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2447   -0.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0293   -1.0172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5303    1.0172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9592    0.1922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  3  0
  3  4  1  0
  4  5  3  0
  5  6  1  0
  6  7  3  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
  9 12  1  0
 10 13  1  0
M  END
>  <MOL_ID>
marinedrugs-11-00551-s005

>  <DOI>
10.3390/md11020551

$$$$

File : marinedrugs-11-00551-s005-mod.mol

 13 12  0  0  0  0  0  0  0  0999 V2000
   -0.0179    1.4678    0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0180   -1.1779   -0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0367   -2.5548   -0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0526   -3.7287   -0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0713   -5.1055   -0.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0872   -6.2794   -0.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1071   -7.7512   -0.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3282   -8.2808   -0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3075   -9.8107   -0.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7760   -8.2121   -1.2163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9971   -7.8200    1.1460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6441  -10.3046   -0.1455 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  3  0
  3  4  1  0
  4  5  3  0
  5  6  1  0
  6  7  3  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
  9 12  1  0
 10 13  1  0
M  END
>  <MOL_ID>
marinedrugs-11-00551-s005-mod

>  <DOI>
10.3390/md11020551

$$$$

File : marinedrugs-11-00551-s004.mol

 19 21  0  0  0  0  0  0  0  0999 V2000
   -1.4512    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6262    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7062   -0.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0387   -0.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3713   -0.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4537   -0.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7086    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0412    1.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1211   -0.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7886   -0.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5336    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5031   -0.3081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3713   -0.9196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5031    0.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2011   -0.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4537   -0.9196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0387   -1.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0387    1.4045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1211    1.4045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  2  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  2  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11  7  1  0
  3 12  2  0
  5 13  1  1
 10 14  1  1
 10 15  1  6
  6 16  1  6
  4 17  1  1
  2 18  1  1
  7 19  1  6
M  END
>  <MOL_ID>
marinedrugs-11-00551-s004

>  <DOI>
10.3390/md11020551

$$$$

File : marinedrugs-11-00551-s004-mod.mol

 19 21  0  0  0  0  0  0  0  0999 V2000
   -0.2974    1.3573    0.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1584   -0.1768    0.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1276    1.8050   -0.2442 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0066    0.9216    0.6227 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2056   -0.3606    0.9143 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9056   -0.4293    2.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6262   -0.2508    2.5793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2033   -0.6877    1.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1759   -1.8658    2.9252 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1955   -2.0039    4.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0731   -1.2614    3.6492 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4795    2.6711   -1.0085 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9399   -1.6070    0.4159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1152   -3.4775    4.3855 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7751   -1.3399    5.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.3227    2.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2959    0.5738   -0.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2198   -0.8498   -1.0615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9800    1.0946    2.9057 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  2  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  2  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11  7  1  0
  3 12  2  0
  5 13  1  0
 10 14  1  0
 10 15  1  0
  6 16  1  0
  4 17  1  0
  2 18  1  0
  7 19  1  0
M  END
>  <MOL_ID>
marinedrugs-11-00551-s004-mod

>  <DOI>
10.3390/md11020551

$$$$

File : marinedrugs-11-00551-s003.mol

 18 20  0  0  0  0  0  0  0  0999 V2000
   -1.4512    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6262    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7062   -0.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0387   -0.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3713   -0.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4537   -0.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7086    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0412    1.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1211   -0.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7886   -0.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5336    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9461    1.4045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5031   -0.3081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0387   -1.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3713   -0.9196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5031    0.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2011   -0.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4537   -0.9196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  2  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  2  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11  7  1  0
 11 12  2  0
  3 13  2  0
  4 14  2  0
  5 15  1  1
 10 16  1  1
 10 17  1  6
  6 18  1  6
M  END
>  <MOL_ID>
marinedrugs-11-00551-s003

>  <DOI>
10.3390/md11020551

$$$$

File : marinedrugs-11-00551-s003-mod.mol

 18 20  0  0  0  0  0  0  0  0999 V2000
    0.0310    1.4915   -0.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0489    0.1508   -0.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3973    2.0351   -0.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3128    0.9052    0.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5018   -0.2979   -0.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5565   -1.4459    0.6561 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1578   -2.0426    0.5128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6695   -1.0491    0.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4919   -2.5884    0.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7269   -3.8240    0.7850 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2637   -3.4344    0.7512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6700   -4.1944    0.9048 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7153    3.1850   -0.4846 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5446    0.9457    0.5666 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7930   -0.7412   -1.7821 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9744   -5.0341   -0.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1601   -4.1341    2.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8088   -0.9801    1.9833 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  2  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  2  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11  7  1  0
 11 12  2  0
  3 13  2  0
  4 14  2  0
  5 15  1  0
 10 16  1  0
 10 17  1  0
  6 18  1  0
M  END
>  <MOL_ID>
marinedrugs-11-00551-s003-mod

>  <DOI>
10.3390/md11020551

$$$$

File : marinedrugs-11-00551-s002.mol

 21 23  0  0  0  0  0  0  0  0999 V2000
   -0.4678    1.0622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8803    0.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4678   -0.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7697    0.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9093   -0.9798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6629   -0.6443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5767    0.1762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6872    0.1762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7735   -0.6443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0198   -0.9798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7697    1.7767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2912    0.5887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2928    1.0622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0553   -1.0812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4879   -0.6443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2333   -1.7767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4364   -1.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0754   -1.3587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4879   -1.0568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  2  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9  6  1  0
  3 10  1  0
 10 11  1  0
 11 12  1  0
 12  4  1  0
  2 13  2  0
  9 14  2  0
  3 15  1  1
  4 16  1  1
  8 17  1  1
 12 18  1  1
 12 19  1  6
  8 20  1  6
 11 21  2  0
M  END
>  <MOL_ID>
marinedrugs-11-00551-s002

>  <DOI>
10.3390/md11020551

$$$$

File : marinedrugs-11-00551-s002-mod.mol

 21 23  0  0  0  0  0  0  0  0999 V2000
   -0.0164    1.3549    0.0095 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2710    2.0272    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1193    1.6145    1.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9615    0.1430    1.4975 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9876   -0.6160    0.9352 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8145   -0.7078    2.3989 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2325   -2.1297    2.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0633   -2.0080    1.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0197    3.5344    0.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8412    3.6327    1.7707 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5418    2.4384    2.3862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7274   -0.6663   -0.7087 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3241   -2.9052    1.0171 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8046    1.8530   -0.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1685    1.8579    1.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2753   -3.1023    1.7628 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6710    2.9101    3.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5404    1.5952    3.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7514   -2.5894    3.6951 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2506    4.5014    2.3663 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  2  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9  6  1  0
  3 10  1  0
 10 11  1  0
 11 12  1  0
 12  4  1  0
  2 13  2  0
  9 14  2  0
  3 15  1  0
  4 16  1  0
  8 17  1  0
 12 18  1  0
 12 19  1  0
  8 20  1  0
 11 21  2  0
M  END
>  <MOL_ID>
marinedrugs-11-00551-s002-mod

>  <DOI>
10.3390/md11020551

$$$$

File : marinedrugs-11-00504-s001.mol

 25 29  0  0  0  0  0  0  0  0999 V2000
   -1.0015    1.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0015    0.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2870    0.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4275    0.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4275    1.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2870    1.6841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7160    0.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7160   -0.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0015   -1.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2870   -0.7909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1419    0.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8564    0.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8564    1.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1419    1.6841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6410    0.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1259    0.8591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6410    1.5265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3291   -1.3429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9935   -2.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1730   -2.0104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8564    2.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0535   -0.5228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7160    1.6841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2870   -1.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1259   -1.1294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  2  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  3  1  0
  4 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  5  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 13  1  0
  8 18  1  0
 18 19  1  0
 19 20  1  0
 20  9  1  0
 13 21  1  6
 15 22  1  6
  1 23  1  0
  9 24  1  6
 18 25  1  6
M  END
>  <MOL_ID>
marinedrugs-11-00504-s001

>  <DOI>
10.3390/md11020504

$$$$

File : marinedrugs-11-00504-s001-mod.mol

 25 29  0  0  0  0  0  0  0  0999 V2000
    1.8950    2.5074   -2.7045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2339    1.3418   -2.3380 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9514    0.2788   -1.8179 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3297    0.3843   -1.6474 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    1.5444   -2.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2663    2.6087   -2.5440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2723    1.2853   -2.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7800    0.1437   -1.6378 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0702   -1.1017   -2.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3551   -0.9052   -1.4699 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0658   -0.7944   -1.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4139   -0.2807   -0.5513 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0499    0.4643   -1.7632 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3457    1.6849   -1.8995 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4583   -1.3792   -0.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7631   -0.7616   -0.8702 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4242    0.5451   -1.3944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1902   -0.3451   -1.9959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0745   -1.8852   -1.8785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7040   -2.1828   -1.5177 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8893   -0.3738   -3.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0907   -2.6519   -1.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1948    3.5483   -3.2270 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1768   -1.2006   -3.5539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5553    0.0612   -3.4251 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  2  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  3  1  0
  4 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  5  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 13  1  0
  8 18  1  0
 18 19  1  0
 19 20  1  0
 20  9  1  0
 13 21  1  0
 15 22  1  0
  1 23  1  0
  9 24  1  0
 18 25  1  0
M  END
>  <MOL_ID>
marinedrugs-11-00504-s001-mod

>  <DOI>
10.3390/md11020504

$$$$

File : marinedrugs-11-00489-s001.mol

 24 26  0  0  0  0  0  0  0  0999 V2000
   -1.8759   -0.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8759   -1.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1614   -1.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4469   -1.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4469   -0.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1614   -0.3151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2675   -1.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9820   -1.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9820   -0.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2675   -0.3151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4469   -2.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1614   -2.7901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6965   -0.3151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6800    0.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1450    0.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0686    1.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8655    1.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0790    2.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4956    2.7901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3013    2.5765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5148    1.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3117    1.5661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8759    2.4202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4469    0.0974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  4 11  1  1
  3 12  1  0
  9 13  1  1
 10 14  1  1
 10 15  1  6
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 21 22  1  0
 18 23  1  0
  5 24  1  6
M  END
>  <MOL_ID>
marinedrugs-11-00489-s001

>  <DOI>
10.3390/md11020489

$$$$

File : marinedrugs-11-00489-s001-mod.mol

 24 26  0  0  0  0  0  0  0  0999 V2000
    0.3553    1.6856   -0.3440 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5187    0.1999   -0.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5923   -0.4063   -0.8707 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8461    0.3324   -1.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4534    1.7580   -1.6266 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7194    2.3873   -0.4434 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5307   -0.3413   -2.4536 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7368    0.4954   -2.8909 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2800    1.8821   -3.3297 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5610    2.6184   -2.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7807    0.2699   -0.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5881   -1.9100   -0.9301 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4959    2.7034   -3.7679 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5619    3.0877   -1.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9226    3.8805   -2.8207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1816    4.6513   -1.7587 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8024    4.6023   -1.7055 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1203    5.3122   -0.7282 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8233    6.0711    0.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2030    6.1198    0.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8852    5.4055   -0.8310 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2432    5.4530   -0.8829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2376    5.2643   -0.6762 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6870    1.6697   -2.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  4 11  1  0
  3 12  1  0
  9 13  1  0
 10 14  1  0
 10 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 21 22  1  0
 18 23  1  0
  5 24  1  0
M  END
>  <MOL_ID>
marinedrugs-11-00489-s001-mod

>  <DOI>
10.3390/md11020489

$$$$

File : marinedrugs-11-00466-s010.mol

 25 29  0  0  0  0  0  0  0  0999 V2000
   -0.4125    0.3862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.3862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -0.3282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -1.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -1.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.3282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6320   -0.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7182   -1.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9645   -1.6558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9645   -1.6558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7182   -1.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6320   -0.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2994   -0.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0531   -0.3504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1393   -1.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4719   -1.6558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4719   -1.6558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1393   -1.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0531   -0.3504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2994   -0.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6674    1.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674    1.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    1.3844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4643    1.3844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  1  3  1  0
  3  4  2  0
  5  6  2  0
  6  2  1  0
  3  7  1  0
  7  8  1  0
  8  9  1  0
  9  4  1  0
  5 10  1  0
 10 11  1  0
 11 12  2  0
 12  6  1  0
  7 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16  8  2  0
 11 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 12  1  0
  2 21  1  0
 21 22  1  0
 22 23  1  0
 23  1  1  0
 21 24  2  0
 23 25  2  0
M  END
>  <MOL_ID>
marinedrugs-11-00466-s010

>  <DOI>
10.3390/md11020466

$$$$

File : marinedrugs-11-00466-s010-mod.mol

 25 29  0  0  0  0  0  0  0  0999 V2000
   -0.0168    1.3858    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1478    2.2870    0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9556    2.5685   -1.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0255   -1.1324    1.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1906   -0.8732   -0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6651    3.0665    1.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7797    3.7693    0.6552 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9252    3.4444   -0.6775 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0113   -1.9817    0.6339 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8521   -2.3079   -0.6970 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7114   -1.6336   -1.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2769    3.2079    2.4723 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9913    4.0397    3.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0924    4.7345    2.8272 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4884    4.6033    1.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5691   -3.1196   -1.5698 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1574   -3.2552   -2.8779 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0315   -2.5874   -3.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3072   -1.7795   -2.4885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4119   -0.4328    0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1921    0.6611    0.0266 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4419    1.7759    0.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8037   -1.5828    0.0104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8648    2.9148    0.0278 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  1  3  1  0
  3  4  2  0
  5  6  2  0
  6  2  1  0
  3  7  1  0
  7  8  1  0
  8  9  1  0
  9  4  1  0
  5 10  1  0
 10 11  1  0
 11 12  2  0
 12  6  1  0
  7 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16  8  2  0
 11 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 12  1  0
  2 21  1  0
 21 22  1  0
 22 23  1  0
 23  1  1  0
 21 24  2  0
 23 25  2  0
M  END
>  <MOL_ID>
marinedrugs-11-00466-s010-mod

>  <DOI>
10.3390/md11020466

$$$$

File : marinedrugs-11-00466-s009.mol

 24 29  0  0  0  0  0  0  0  0999 V2000
   -0.4125    0.3862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.3862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -0.3282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -1.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -1.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.3282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6320   -0.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7182   -1.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9645   -1.6558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9645   -1.6558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7182   -1.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6320   -0.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2994   -0.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0531   -0.3504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1393   -1.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4719   -1.6558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4719   -1.6558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1393   -1.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0531   -0.3504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2994   -0.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6674    1.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674    1.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    1.3844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  2  2  0
  3  7  1  0
  7  8  1  0
  8  9  1  0
  9  4  1  0
  5 10  1  0
 10 11  1  0
 11 12  2  0
 12  6  1  0
  7 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16  8  2  0
 11 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 12  1  0
  2 21  1  0
 21 22  1  0
 22 23  1  0
 23  1  1  0
 21 24  2  0
M  END
>  <MOL_ID>
marinedrugs-11-00466-s009

>  <DOI>
10.3390/md11020466

$$$$

File : marinedrugs-11-00466-s009-mod.mol

 24 29  0  0  0  0  0  0  0  0999 V2000
   -0.0168    1.3869    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1717    2.1068    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4065    1.4407   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4386    0.0389   -0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2426   -0.6806   -0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4785    3.5503    0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8771    3.6595   -0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4131    2.3848   -0.0177 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4920   -0.8605   -0.0355 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0126   -2.1559   -0.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6095   -2.1056   -0.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6892    4.6972    0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2870    5.9395    0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6687    6.0495    0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4619    4.9220   -0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6503   -3.3931   -0.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9058   -4.5524   -0.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5196   -4.5015   -0.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8692   -3.2875   -0.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3869   -0.4876    0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2433    0.5480    0.0272 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4694    1.7947    0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7141   -1.6589    0.0098 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  2  2  0
  3  7  1  0
  7  8  1  0
  8  9  1  0
  9  4  1  0
  5 10  1  0
 10 11  1  0
 11 12  2  0
 12  6  1  0
  7 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16  8  2  0
 11 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 12  1  0
  2 21  1  0
 21 22  1  0
 22 23  1  0
 23  1  1  0
 21 24  2  0
M  END
>  <MOL_ID>
marinedrugs-11-00466-s009-mod

>  <DOI>
10.3390/md11020466

$$$$

File : marinedrugs-11-00466-s008.mol

 35 42  0  0  0  0  0  0  0  0999 V2000
   -0.4125    1.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    1.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    1.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.3723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.3723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6320    0.9153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7182    0.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9645   -0.2408    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9645   -0.2408    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7182    0.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6320    0.9153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2994    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0531    1.0647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1393    0.2442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4719   -0.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4719   -0.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1393    0.2442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0531    1.0647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2994    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6674    2.5859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674    2.5859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    2.7994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6228   -1.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3693   -2.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4557   -2.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7121   -1.3846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0456   -0.8984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4478   -1.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3693   -2.9922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1662   -2.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8807   -1.9682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7789   -3.0708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3623   -2.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  1  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  2  1  0
  3  7  1  0
  7  8  1  0
  8  9  1  0
  9  4  1  0
  5 10  1  0
 10 11  1  0
 11 12  2  0
 12  6  1  0
  7 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16  8  2  0
 11 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 12  1  0
  2 21  1  0
 21 22  1  0
 22 23  1  0
 23  1  1  0
 21 24  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 25  1  0
 25  9  1  1
 28 10  1  1
 25 30  1  6
 26 31  1  6
 26 32  1  1
 32 33  2  0
 32 34  1  0
 34 35  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  34  35
M  SBL   1  1  41
M  SMT   1 OCH3
M  SBV   1 41   -8.3058    4.7618
M  END
>  <MOL_ID>
marinedrugs-11-00466-s008

>  <DOI>
10.3390/md11020466

$$$$

File : marinedrugs-11-00466-s008-mod.mol

 35 42  0  0  0  0  0  0  0  0999 V2000
    0.1606    1.9459   -1.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0570    0.5903   -1.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4152    2.5126   -1.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4599    1.7138   -0.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2552    0.3483   -0.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0104   -0.2283   -0.5782 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0045    3.8365   -1.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3624    3.7446   -0.8655 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6107    2.4689   -0.4207 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1512   -0.6174    0.1063 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5272   -1.8385    0.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1821   -1.6546   -0.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4618    5.0302   -1.7268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3160    6.1180   -1.8069 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6457    6.0287   -1.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2021    4.8529   -0.9611 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0076   -3.1120    0.3882 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1156   -4.1654    0.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7992   -3.9824   -0.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2974   -2.7307   -0.4135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4673    0.2908   -1.3100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1086    1.3998   -1.7147 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1565    2.5159   -1.7169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9804   -0.8065   -1.2011 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482    1.9688    0.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6813    1.2466   -0.8917 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4583   -0.2577   -0.6333 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5073   -0.3216    0.5794 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5526    0.9775    1.1715 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6545    3.1119    0.8066 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0651    1.5742   -0.7513 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1915    1.6192   -2.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0519    1.9891   -2.4233 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0213    1.5400   -3.3195 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4815    1.9145   -4.6144 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  1  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  2  1  0
  3  7  1  0
  7  8  1  0
  8  9  1  0
  9  4  1  0
  5 10  1  0
 10 11  1  0
 11 12  2  0
 12  6  1  0
  7 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16  8  2  0
 11 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 12  1  0
  2 21  1  0
 21 22  1  0
 22 23  1  0
 23  1  1  0
 21 24  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 25  1  0
 25  9  1  0
 28 10  1  0
 25 30  1  0
 26 31  1  0
 26 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  34  35
M  SBL   1  1  41
M  SMT   1 OCH3
M  SBV   1 41   -8.3058    4.7618
M  END
>  <MOL_ID>
marinedrugs-11-00466-s008-mod

>  <DOI>
10.3390/md11020466

$$$$

File : marinedrugs-11-00466-s007.mol

 34 41  0  0  0  0  0  0  0  0999 V2000
   -0.4125    1.8402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    1.8402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    1.1258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.4113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.4113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.1258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6320    0.9542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7182    0.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9645   -0.2018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9645   -0.2018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7182    0.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6320    0.9542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2994    1.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0531    1.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1393    0.2831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4719   -0.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4719   -0.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1393    0.2831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0531    1.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2994    1.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6674    2.6248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674    2.6248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6938   -1.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6938   -1.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0206   -2.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7351   -1.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7351   -1.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0206   -0.6348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0206   -3.1098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    2.8384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4094   -1.8723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6949   -2.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4919   -1.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  1  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  2  1  0
  3  7  1  0
  7  8  1  0
  8  9  1  0
  9  4  1  0
  5 10  1  0
 10 11  1  0
 11 12  2  0
 12  6  1  0
  7 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16  8  2  0
 11 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 12  1  0
  2 21  1  0
 21 22  1  0
 22 23  1  0
 23  1  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 24  1  0
 21 31  2  0
 24  9  1  0
 28 10  1  0
 26 30  1  0
 25 32  1  0
 32 33  1  0
 24 34  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  32  33
M  SBL   1  1  39
M  SMT   1 OCH3
M  SBV   1 39   -8.5737    5.6971
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  1  34
M  SBL   2  1  41
M  SMT   2 Me
M  SBV   2 41   -8.6562    5.4840
M  END
>  <MOL_ID>
marinedrugs-11-00466-s007

>  <DOI>
10.3390/md11020466

$$$$

File : marinedrugs-11-00466-s007-mod.mol

 34 41  0  0  0  0  0  0  0  0999 V2000
   -0.0220    1.8491   -0.6356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1487    0.4690   -0.5210 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2246    2.4586   -0.5352 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3698    1.6757   -0.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2549    0.2856   -0.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0022   -0.3234   -0.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6939    3.8439   -0.5994 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0960    3.8048   -0.4293 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4861    2.4967   -0.2665 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.6879    0.0028 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6266   -1.9208    0.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2342   -1.7544   -0.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0148    5.0476   -0.7829 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7811    6.2020   -0.7919 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1540    6.1666   -0.6275 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8452    4.9802   -0.4433 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1694   -3.1903    0.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2890   -4.2587    0.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9266   -4.0937    0.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3622   -2.8450   -0.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5698    0.1190   -0.6700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3063    1.2250   -0.8701 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4121    2.3883   -0.8692 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8553    2.0211   -0.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5731    1.8663   -1.3980 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0739    0.5984   -2.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3731   -0.5983   -1.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6583   -0.4127    0.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9083    0.8495    0.7187 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6659    0.6937   -2.3248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0151   -1.0116   -0.6196 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3024    3.0039   -2.2194 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3563    3.3288   -3.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5872    3.1158    0.7161 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  1  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  2  1  0
  3  7  1  0
  7  8  1  0
  8  9  1  0
  9  4  1  0
  5 10  1  0
 10 11  1  0
 11 12  2  0
 12  6  1  0
  7 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16  8  2  0
 11 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 12  1  0
  2 21  1  0
 21 22  1  0
 22 23  1  0
 23  1  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 24  1  0
 21 31  2  0
 24  9  1  0
 28 10  1  0
 26 30  1  0
 25 32  1  0
 32 33  1  0
 24 34  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  32  33
M  SBL   1  1  39
M  SMT   1 OCH3
M  SBV   1 39   -8.5737    5.6971
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  1  34
M  SBL   2  1  41
M  SMT   2 Me
M  SBV   2 41   -8.6562    5.4840
M  END
>  <MOL_ID>
marinedrugs-11-00466-s007-mod

>  <DOI>
10.3390/md11020466

$$$$

File : marinedrugs-11-00466-s006.mol

 35 42  0  0  0  0  0  0  0  0999 V2000
   -0.4125    1.8402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    1.8402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    1.1258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.4113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.4113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.1258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6320    0.9542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7182    0.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9645   -0.2018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9645   -0.2018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7182    0.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6320    0.9542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2994    1.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0531    1.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1393    0.2831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4719   -0.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4719   -0.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1393    0.2831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0531    1.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2994    1.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6674    2.6248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674    2.6248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6938   -1.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6938   -1.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0206   -2.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7351   -1.8723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7351   -1.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0206   -0.6348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    2.8384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0206   -3.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4094   -1.8723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6949   -2.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5637   -1.2228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9762   -0.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  1  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  2  1  0
  3  7  1  0
  7  8  1  0
  8  9  1  0
  9  4  1  0
  5 10  1  0
 10 11  1  0
 11 12  2  0
 12  6  1  0
  7 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16  8  2  0
 11 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 12  1  0
  2 21  1  0
 21 22  1  0
 22 23  1  0
 23  1  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 24  1  0
 21 30  2  0
 24  9  1  0
 28 10  1  0
 26 31  1  0
 25 32  1  0
 32 33  1  0
 24 34  1  0
 34 35  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  1  31
M  SBL   1  1  38
M  SMT   1 Me
M  SBV   1 38   -7.7344    5.1815
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  32  33
M  SBL   2  1  39
M  SMT   2 OCH3
M  SBV   2 39   -8.4499    6.0065
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  2  34  35
M  SBL   3  1  41
M  SMT   3 OCH3
M  SBV   3 41   -8.6043    5.8309
M  END
>  <MOL_ID>
marinedrugs-11-00466-s006

>  <DOI>
10.3390/md11020466

$$$$

File : marinedrugs-11-00466-s006-mod.mol

 35 42  0  0  0  0  0  0  0  0999 V2000
    0.1462    1.8734   -0.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0249    0.4896   -0.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3968    2.4777   -0.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5521    1.6924   -0.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4419    0.2960    0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1864   -0.3082   -0.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8601    3.8649   -0.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2665    3.8257   -0.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6618    2.5151    0.0134 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4158   -0.6898    0.1528 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8169   -1.9260    0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4222   -1.7484   -0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1740    5.0693   -0.4032 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9401    6.2236   -0.4344 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3185    6.1877   -0.3246 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0159    5.0000   -0.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3678   -3.2056    0.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4897   -4.2735    0.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1232   -4.0972   -0.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5519   -2.8380   -0.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4016    0.1439   -0.3043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1466    1.2572   -0.4122 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2531    2.4211   -0.3967 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0446    2.0757    0.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6670    1.7921   -1.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8813    0.5774   -1.5408 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6035   -0.5347   -0.8246 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8376   -0.4392    0.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0945    0.8432    1.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8440   -0.9889   -0.2894 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4703    0.4083   -2.9176 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201    2.8408   -1.8970 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1075    3.6532   -1.4502 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7593    3.1381    0.8695 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3292    3.4119    2.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  1  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  2  1  0
  3  7  1  0
  7  8  1  0
  8  9  1  0
  9  4  1  0
  5 10  1  0
 10 11  1  0
 11 12  2  0
 12  6  1  0
  7 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16  8  2  0
 11 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 12  1  0
  2 21  1  0
 21 22  1  0
 22 23  1  0
 23  1  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 24  1  0
 21 30  2  0
 24  9  1  0
 28 10  1  0
 26 31  1  0
 25 32  1  0
 32 33  1  0
 24 34  1  0
 34 35  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  1  31
M  SBL   1  1  38
M  SMT   1 Me
M  SBV   1 38   -7.7344    5.1815
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  32  33
M  SBL   2  1  39
M  SMT   2 OCH3
M  SBV   2 39   -8.4499    6.0065
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  2  34  35
M  SBL   3  1  41
M  SMT   3 OCH3
M  SBV   3 41   -8.6043    5.8309
M  END
>  <MOL_ID>
marinedrugs-11-00466-s006-mod

>  <DOI>
10.3390/md11020466

$$$$

File : marinedrugs-11-00466-s005.mol

 36 43  0  0  0  0  0  0  0  0999 V2000
   -0.4125    2.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    2.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    1.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6320    1.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7182    0.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9645    0.0044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9645    0.0044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7182    0.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6320    1.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2994    1.6454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0531    1.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1393    0.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4719    0.0044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4719    0.0044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1393    0.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0531    1.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2994    1.6454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6674    2.8311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674    2.8311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6938   -0.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6938   -1.6660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0206   -2.0785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7351   -1.6660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7351   -0.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0206   -0.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0206   -2.9035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    3.0446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7351   -3.3160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4094   -1.6660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6949   -2.0785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5637   -1.0166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9762   -0.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  1  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  2  1  0
  3  7  1  0
  7  8  1  0
  8  9  1  0
  9  4  1  0
  5 10  1  0
 10 11  1  0
 11 12  2  0
 12  6  1  0
  7 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16  8  2  0
 11 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 12  1  0
  2 21  1  0
 21 22  1  0
 22 23  1  0
 23  1  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 24  1  0
 21 31  2  0
 24  9  1  0
 28 10  1  0
 26 30  1  0
 30 32  1  0
 25 33  1  0
 33 34  1  0
 24 35  1  0
 35 36  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  33  34
M  SBL   1  1  40
M  SMT   1 OCH3
M  SBV   1 40   -8.2437    6.0065
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  35  36
M  SBL   2  1  42
M  SMT   2 OCH3
M  SBV   2 42   -8.3980    5.8309
M  END
>  <MOL_ID>
marinedrugs-11-00466-s005

>  <DOI>
10.3390/md11020466

$$$$

File : marinedrugs-11-00466-s005-mod.mol

 36 43  0  0  0  0  0  0  0  0999 V2000
    0.1393    2.1291   -0.2826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0949    0.7594   -0.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4343    2.6285   -0.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5203    1.7498   -0.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2962    0.3666   -0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9965   -0.1318   -0.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0099    3.9739   -0.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4072    3.8186   -0.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6930    2.4786    0.0232 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1851   -0.6969    0.1238 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4879   -1.8793    0.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1136   -1.5869   -0.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4257    5.2318   -0.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    6.3200   -0.3959 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6534    6.1704   -0.2754 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2503    4.9282   -0.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9320   -3.2002    0.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9704   -4.1919    0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6241   -3.9032   -0.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1580   -2.6009   -0.1923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5439    0.5324   -0.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1946    1.7039   -0.4636 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2093    2.7907   -0.4275 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0333    1.9254    0.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6425    1.6064   -1.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7608    0.3830   -1.5352 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3869   -0.7104   -0.8341 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6207   -0.5654    0.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9746    0.6835    1.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3464    0.1812   -2.9091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0774   -0.5606   -0.3641 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6003   -0.4951   -2.7978 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0871    2.6312   -1.8643 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2213    3.3595   -1.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8266    2.9190    0.9033 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4106    3.2099    2.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  1  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  2  1  0
  3  7  1  0
  7  8  1  0
  8  9  1  0
  9  4  1  0
  5 10  1  0
 10 11  1  0
 11 12  2  0
 12  6  1  0
  7 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16  8  2  0
 11 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 12  1  0
  2 21  1  0
 21 22  1  0
 22 23  1  0
 23  1  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 24  1  0
 21 31  2  0
 24  9  1  0
 28 10  1  0
 26 30  1  0
 30 32  1  0
 25 33  1  0
 33 34  1  0
 24 35  1  0
 35 36  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  33  34
M  SBL   1  1  40
M  SMT   1 OCH3
M  SBV   1 40   -8.2437    6.0065
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  35  36
M  SBL   2  1  42
M  SMT   2 OCH3
M  SBV   2 42   -8.3980    5.8309
M  END
>  <MOL_ID>
marinedrugs-11-00466-s005-mod

>  <DOI>
10.3390/md11020466

$$$$

File : marinedrugs-11-00466-s004.mol

 47 54  0  0  0  0  0  0  0  0999 V2000
    0.8669    2.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6919    2.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4544    1.5631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8669    0.8486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6919    0.8486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1044    1.5631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3526    1.3916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4388    0.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3149    0.2355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2439    0.2355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9976    0.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9114    1.3916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0200    1.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7737    1.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8599    0.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1925    0.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7513    0.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4187    0.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3325    1.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5788    1.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9468    3.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2794    3.5471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6120    3.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7437    3.2757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1849    3.2757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7513   -0.5895    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2551   -0.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4037   -0.6862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1159   -1.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4737   -2.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3250   -2.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6129   -1.3068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4098   -1.0933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3015   -1.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9125   -2.8252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2819   -1.9413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4530   -2.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9074   -3.1428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1020   -2.9638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3189   -3.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8644   -2.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6699   -2.7280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6854   -3.5471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7043   -2.9293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4187   -3.3418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1393   -2.7348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7226   -2.1514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  1  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  2  1  0
  3  7  1  0
  7  8  1  0
  8  9  1  0
  9  4  1  0
  5 10  1  0
 10 11  1  0
 11 12  2  0
 12  6  1  0
  7 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16  8  2  0
 11 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 12  1  0
  2 21  1  0
 21 22  1  0
 22 23  1  0
 23  1  1  0
 21 24  2  0
 23 25  2  0
 17 26  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 27  1  0
 32 33  1  0
 29 34  1  0
 31 35  1  0
 10 27  1  0
 34 36  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 37  1  0
 36 41  1  0
 39 43  1  0
 38 44  1  0
 44 45  1  0
 30 46  1  0
 46 47  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  46  47
M  SBL   1  1  53
M  SMT   1 OCH3
M  SBV   1 53   -6.8617    5.1770
M  END
>  <MOL_ID>
marinedrugs-11-00466-s004

>  <DOI>
10.3390/md11020466

$$$$

File : marinedrugs-11-00466-s004-mod.mol

 47 54  0  0  0  0  0  0  0  0999 V2000
    0.5085   -3.3426    0.6158 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4603   -2.1582    1.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5163   -3.5191   -0.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4781   -2.5173   -0.5471 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4303   -1.3373    0.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4203   -1.1593    1.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8435   -4.6093   -1.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9817   -4.1968   -1.9862 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3453   -2.9419   -1.5351 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2347   -0.2144    0.2065 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7827    0.6995    1.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6499    0.1630    1.7714 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2682   -5.8511   -1.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8206   -6.6708   -2.4996 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9446   -6.2646   -3.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5240   -5.0391   -2.9517 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2402    1.9598    1.5173 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5817    2.6670    2.5013 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4625    2.1346    3.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9939    0.8900    2.7643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7014   -2.2967    2.2681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2812   -3.4883    2.0375 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6289   -4.1611    1.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0733   -1.4723    3.0796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9234   -5.2628    0.6530 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6399    2.6406    0.7485 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.4002   -0.0195   -0.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6454    0.1978    0.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8699   -1.0266    1.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0665   -2.2649    0.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8213   -2.4822   -0.6468 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5968   -1.2577   -1.5363 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4339   -1.4607   -2.3415 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1150   -0.8093    1.9544 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0050   -3.6387   -1.4658 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8869    0.2759    2.8557 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3290   -0.3703    5.4719 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0760    0.8419    6.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8540    2.0799    5.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6881    1.8131    4.5409 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9946    0.5635    3.7114 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2210   -0.5436    4.5862 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5445    3.2016    6.3274 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8831    0.6017    7.1952 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2245   -0.1497    8.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2034   -2.0748   -0.6292 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8858   -3.2842   -0.9662 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  1  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  2  1  0
  3  7  1  0
  7  8  1  0
  8  9  1  0
  9  4  1  0
  5 10  1  0
 10 11  1  0
 11 12  2  0
 12  6  1  0
  7 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16  8  2  0
 11 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 12  1  0
  2 21  1  0
 21 22  1  0
 22 23  1  0
 23  1  1  0
 21 24  2  0
 23 25  2  0
 17 26  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 27  1  0
 32 33  1  0
 29 34  1  0
 31 35  1  0
 10 27  1  0
 34 36  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 37  1  0
 36 41  1  0
 39 43  1  0
 38 44  1  0
 44 45  1  0
 30 46  1  0
 46 47  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  46  47
M  SBL   1  1  53
M  SMT   1 OCH3
M  SBV   1 53   -6.8617    5.1770
M  END
>  <MOL_ID>
marinedrugs-11-00466-s004-mod

>  <DOI>
10.3390/md11020466

$$$$

File : marinedrugs-11-00466-s003.mol

 39 45  0  0  0  0  0  0  0  0999 V2000
   -0.4125    2.3717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    2.3717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    1.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6320    1.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7182    0.6652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9645    0.3296    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9645    0.3296    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7182    0.6652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6320    1.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2994    1.9706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0531    1.6350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1393    0.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4719    0.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4719    0.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1393    0.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0531    1.6350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2994    1.9706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6674    3.1563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674    3.1563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    3.3698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4643    3.3698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4719   -0.4954    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4719   -0.4954    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9710   -0.5190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4202   -1.1715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9040   -1.8751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9790   -2.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5298   -2.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0460   -1.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4585   -0.6502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3207   -2.4585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4762   -2.2449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5298   -2.8934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1839   -3.2287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8983   -3.6412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  1  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  2  1  0
  3  7  1  0
  7  8  1  0
  8  9  1  0
  9  4  1  0
  5 10  1  0
 10 11  1  0
 11 12  2  0
 12  6  1  0
  7 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16  8  2  0
 11 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 12  1  0
  2 21  1  0
 21 22  1  0
 22 23  1  0
 23  1  1  0
 21 24  2  0
 23 25  2  0
 16 26  1  0
 17 27  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 28  1  0
 10 28  1  0
 33 34  1  0
 30 35  1  0
 35 36  1  0
 32 37  1  0
 31 38  1  0
 38 39  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  38  39
M  SBL   1  1  44
M  SMT   1 OCH3
M  SBV   1 44   -7.3026    5.7825
M  END
>  <MOL_ID>
marinedrugs-11-00466-s003

>  <DOI>
10.3390/md11020466

$$$$

File : marinedrugs-11-00466-s003-mod.mol

 39 45  0  0  0  0  0  0  0  0999 V2000
    1.3929    2.5564    0.5483 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6581    1.4615    1.3895 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1997    2.7857   -0.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2721    1.9262   -0.8605 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5364    0.8352   -0.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7284    0.6048    1.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1944    3.8124   -1.6291 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2632    3.5082   -2.4865 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8955    2.3753   -2.0084 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5069   -0.1464   -0.0704 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3607   -1.0186    0.9923 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2640   -0.5987    1.7605 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3859    4.9185   -1.8869 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6399    5.7107   -2.9854 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6949    5.4119   -3.8340 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5035    4.3207   -3.5913 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0728   -2.1502    1.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6979   -2.8457    2.5125 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6132   -2.4293    3.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8968   -1.3119    2.9012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6398    1.5122    2.4537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1585    2.5721    2.2331 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2180    3.2346    1.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5381    0.7275    3.3758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3157    4.2307    0.6781 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8206    3.9608   -4.6634 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.4324   -2.6856    0.4449 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5431   -0.2491   -1.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2720   -1.4656   -0.9243 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4656   -2.6436   -0.9894 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8084   -2.7348   -2.3690 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9801   -1.4701   -2.6160 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8890   -0.2441   -2.4850 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1123    0.9451   -2.6419 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3430   -3.8758   -0.7597 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8607   -4.5992    0.3744 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4223   -1.5133   -3.9309 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8191   -2.8474   -3.3729 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4115   -3.5833   -4.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  1  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  2  1  0
  3  7  1  0
  7  8  1  0
  8  9  1  0
  9  4  1  0
  5 10  1  0
 10 11  1  0
 11 12  2  0
 12  6  1  0
  7 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16  8  2  0
 11 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 12  1  0
  2 21  1  0
 21 22  1  0
 22 23  1  0
 23  1  1  0
 21 24  2  0
 23 25  2  0
 16 26  1  0
 17 27  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 28  1  0
 10 28  1  0
 33 34  1  0
 30 35  1  0
 35 36  1  0
 32 37  1  0
 31 38  1  0
 38 39  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  38  39
M  SBL   1  1  44
M  SMT   1 OCH3
M  SBV   1 44   -7.3026    5.7825
M  END
>  <MOL_ID>
marinedrugs-11-00466-s003-mod

>  <DOI>
10.3390/md11020466

$$$$

File : marinedrugs-11-00466-s002.mol

 35 42  0  0  0  0  0  0  0  0999 V2000
   -0.4125    2.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    2.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    1.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6320    1.1852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7182    0.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9645    0.0292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9645    0.0292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7182    0.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6320    1.1852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2994    1.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0531    1.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1393    0.5141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4719    0.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4719    0.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1393    0.5141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0531    1.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2994    1.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6674    2.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3408    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674    2.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    3.0694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6228   -1.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3693   -1.8972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4557   -1.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7121   -1.1147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0456   -0.6285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4478   -1.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3693   -2.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1662   -2.1108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0838   -3.1347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0121   -2.9283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7024   -3.3408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  1  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  2  1  0
  3  7  1  0
  7  8  1  0
  8  9  1  0
  9  4  1  0
  5 10  1  0
 10 11  1  0
 11 12  2  0
 12  6  1  0
  7 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16  8  2  0
 11 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 12  1  0
  2 21  1  0
 21 22  1  0
 22 23  1  0
 23  1  1  0
 21 24  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 25  1  0
 25  9  1  1
 28 10  1  1
 25 30  1  6
 26 31  1  6
 26 32  1  1
 31 33  2  0
 31 34  1  0
 34 35  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  34  35
M  SBL   1  1  41
M  SMT   1 OCH3
M  SBV   1 41   -7.2121    5.7427
M  END
>  <MOL_ID>
marinedrugs-11-00466-s002

>  <DOI>
10.3390/md11020466

$$$$

File : marinedrugs-11-00466-s002-mod.mol

 35 42  0  0  0  0  0  0  0  0999 V2000
    0.4147    1.0032   -2.8905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0416    0.5356   -1.6607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6945    1.5330   -3.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5171    1.6318   -1.8932 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0722    1.1589   -0.6529 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8067    0.5886   -0.5295 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5047    2.0304   -4.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7558    2.4093   -3.5932 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7337    2.1948   -2.2366 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7305    1.1309    0.5697 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9375    0.4820    1.4814 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7156    0.1342    0.8546 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2313    2.1621   -5.4964 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2441    2.6724   -6.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4709    3.0349   -5.7661 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7600    2.9151   -4.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1643    0.1594    2.8189 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1482   -0.4968    3.4920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0486   -0.8279    2.8803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2983   -0.5245    1.5532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4185    0.0470   -1.8329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8117    0.1912   -3.1095 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7110    0.7894   -3.8729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1044   -0.4215   -0.9445 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7707    2.5598   -1.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6400    1.3208   -0.9698 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1518    0.8036    0.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0260    1.7715    0.8172 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1778    2.9204   -0.0179 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6369    3.7047   -1.7952 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    1.7083   -0.8940 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4429    0.3247   -1.9753 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6018    1.9438    0.1769 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8261    1.7919   -2.0163 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2199    2.1705   -1.8678 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  1  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  2  1  0
  3  7  1  0
  7  8  1  0
  8  9  1  0
  9  4  1  0
  5 10  1  0
 10 11  1  0
 11 12  2  0
 12  6  1  0
  7 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16  8  2  0
 11 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 12  1  0
  2 21  1  0
 21 22  1  0
 22 23  1  0
 23  1  1  0
 21 24  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 25  1  0
 25  9  1  0
 28 10  1  0
 25 30  1  0
 26 31  1  0
 26 32  1  0
 31 33  2  0
 31 34  1  0
 34 35  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  34  35
M  SBL   1  1  41
M  SMT   1 OCH3
M  SBV   1 41   -7.2121    5.7427
M  END
>  <MOL_ID>
marinedrugs-11-00466-s002-mod

>  <DOI>
10.3390/md11020466

$$$$

File : marinedrugs-11-00466-s001.mol

 35 42  0  0  0  0  0  0  0  0999 V2000
   -0.4125    1.7371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    1.7371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    1.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6320    0.8511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7182    0.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9645   -0.3049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9645   -0.3049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7182    0.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6320    0.8511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2994    1.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0531    1.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1393    0.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4719   -0.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4719   -0.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1393    0.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0531    1.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2994    1.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6674    2.5217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0066    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674    2.5217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6938   -1.1504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6938   -1.9754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0206   -2.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7351   -1.9754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7351   -1.1504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0206   -0.7379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5188   -1.1504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    2.7353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3366   -2.5941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3779   -3.0066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4094   -1.9754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6949   -2.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  1  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  2  1  0
  3  7  1  0
  7  8  1  0
  8  9  1  0
  9  4  1  0
  5 10  1  0
 10 11  1  0
 11 12  2  0
 12  6  1  0
  7 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16  8  2  0
 11 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 12  1  0
  2 21  1  0
 21 22  1  0
 22 23  1  0
 23  1  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 24  1  0
 24  9  1  1
 28 10  1  1
 24 30  1  6
 21 31  2  0
 26 32  1  1
 32 33  1  0
 25 34  1  1
 34 35  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  32  33
M  SBL   1  1  39
M  SMT   1 NHCH3
M  SBV   1 39   -7.7616    5.5527
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  34  35
M  SBL   2  1  41
M  SMT   2 OCH3
M  SBV   2 41   -8.1199    5.7590
M  END
>  <MOL_ID>
marinedrugs-11-00466-s001

>  <DOI>
10.3390/md11020466

$$$$

File : marinedrugs-11-00466-s001-mod.mol

 35 42  0  0  0  0  0  0  0  0999 V2000
   -0.0105    1.9179   -0.6606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1450    0.5423   -0.5077 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2399    2.5225   -0.5798 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3810    1.7391   -0.3473 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2583    0.3535   -0.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0017   -0.2505   -0.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7172    3.9028   -0.6833 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1194    3.8601   -0.5153 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5022    2.5547   -0.3173 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2258   -0.6197    0.0405 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6176   -1.8470    0.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2258   -1.6775   -0.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0447    5.1050   -0.8985 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8177    6.2541   -0.9410 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1907    6.2151   -0.7788 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8754    5.0302   -0.5634 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1534   -3.1138    0.3592 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2668   -4.1764    0.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9049   -4.0084    0.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3474   -2.7623   -0.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5685    0.1968   -0.6439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2990    1.3012   -0.8728 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3980    2.4587   -0.9060 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8691    2.0768   -0.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5828    1.8810   -1.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0745    0.5971   -2.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3688   -0.5757   -1.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6583   -0.3491    0.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9170    0.9269    0.7100 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6092    3.1883    0.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0203   -0.9294   -0.5613 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6272    0.6972   -2.3316 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3430    1.3165   -3.6330 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3168    2.9971   -2.2873 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3705    3.2904   -3.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  1  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  2  1  0
  3  7  1  0
  7  8  1  0
  8  9  1  0
  9  4  1  0
  5 10  1  0
 10 11  1  0
 11 12  2  0
 12  6  1  0
  7 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16  8  2  0
 11 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 12  1  0
  2 21  1  0
 21 22  1  0
 22 23  1  0
 23  1  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 24  1  0
 24  9  1  0
 28 10  1  0
 24 30  1  0
 21 31  2  0
 26 32  1  0
 32 33  1  0
 25 34  1  0
 34 35  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  32  33
M  SBL   1  1  39
M  SMT   1 NHCH3
M  SBV   1 39   -7.7616    5.5527
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  34  35
M  SBL   2  1  41
M  SMT   2 OCH3
M  SBV   2 41   -8.1199    5.7590
M  END
>  <MOL_ID>
marinedrugs-11-00466-s001-mod

>  <DOI>
10.3390/md11020466

$$$$

File : marinedrugs-11-00455-s006.mol

 24 25  0  0  0  0  0  0  0  0999 V2000
   -1.7015    0.0759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7015   -0.7491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9871    0.4884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4746    1.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9796    1.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1340    1.9941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5054    1.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5054    0.5916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1902    0.7020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9871   -1.1616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4434   -1.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4434   -2.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3404   -1.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3404   -0.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6191   -0.0891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1035    0.2409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1035   -0.2953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3336   -0.5016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4160    0.1245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6868    0.8243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5160   -1.0098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0795    2.7909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4160   -1.1616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2198    1.9322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  3  9  1  0
  2 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
  8 16  1  0
 15 16  1  0
 16 17  1  0
 15 17  1  0
 17 14  1  0
 15 18  1  1
 15 19  1  6
  6 22  2  0
  7 24  1  0
 16 20  1  6
 17 21  1  1
  2 23  2  0
M  END
>  <MOL_ID>
marinedrugs-11-00455-s006

>  <DOI>
10.3390/md11020455

$$$$

File : marinedrugs-11-00455-s006-mod.mol

 24 25  0  0  0  0  0  0  0  0999 V2000
    0.5956    1.3458    0.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6578   -0.1590    0.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0012    1.8906    0.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4832    2.2464    1.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9074    2.7251    1.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5139    2.0063    2.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3569    0.5596    2.7575 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4039   -0.0611    3.9365 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8286    2.0259   -1.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6202   -0.8130    1.4851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7876   -2.1386    1.5663 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0304   -2.9348    0.3074 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7237   -2.8373    2.8973 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1338   -3.1366    3.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6548   -2.1482    5.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1304   -1.5430    3.9971 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6561   -1.9288    4.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5618   -1.2166    6.5293 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0694   -3.5886    5.6261 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7450   -2.1726    3.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9425   -1.1085    4.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1241    2.6255    3.4900 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7393   -0.8308   -0.8298 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1883   -0.2726    1.5027 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  3  9  1  0
  2 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
  8 16  1  0
 15 16  1  0
 16 17  1  0
 15 17  1  0
 17 14  1  0
 15 18  1  0
 15 19  1  0
  6 22  2  0
  7 24  1  0
 16 20  1  0
 17 21  1  0
  2 23  2  0
M  END
>  <MOL_ID>
marinedrugs-11-00455-s006-mod

>  <DOI>
10.3390/md11020455

$$$$

File : marinedrugs-11-00455-s005.mol

 24 25  0  0  0  0  0  0  0  0999 V2000
   -1.7015    0.0759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7015   -0.7491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9871    0.4884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4746    1.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9796    1.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1340    1.9941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5054    1.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5054    0.5916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1902    0.7020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9871   -1.1616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4434   -1.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4434   -2.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3404   -1.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3404   -0.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6191   -0.0891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1035    0.2409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1035   -0.2953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3336   -0.5016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4160    0.1245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6868    0.8243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5160   -1.0098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0795    2.7909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4160   -1.1616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2198    1.9322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  3  9  1  0
  2 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
  8 16  1  0
 15 16  1  0
 16 17  1  0
 15 17  1  0
 17 14  1  0
 15 18  1  1
 15 19  1  6
  2 23  1  1
  6 22  2  0
  7 24  1  6
 16 20  1  4
 17 21  1  4
M  END
>  <MOL_ID>
marinedrugs-11-00455-s005

>  <DOI>
10.3390/md11020455

$$$$

File : marinedrugs-11-00455-s005-mod.mol

 24 25  0  0  0  0  0  0  0  0999 V2000
    0.7049    2.4275   -0.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5140    0.9096   -0.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1670    2.7512   -0.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5466    3.6014    0.7898 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0087    3.9244    0.9610 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4262    3.6246    2.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3588    2.4752    2.6611 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9653    1.8135    3.9832 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1918    2.0972   -1.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5062    0.4169    1.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3677   -0.4929    1.5198 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3677   -1.0443    0.5365 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3578   -0.9890    2.9428 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7783   -1.3782    3.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6587   -0.5810    4.9904 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7282    0.3192    3.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3859   -0.2593    4.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8316    0.0820    6.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2271   -1.9960    4.8663 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1784   -0.0964    2.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6713    0.4250    4.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0140    4.3057    3.2857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7282    0.5800   -0.9117 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2632    1.4500    1.5293 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  3  9  1  0
  2 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
  8 16  1  0
 15 16  1  0
 16 17  1  0
 15 17  1  0
 17 14  1  0
 15 18  1  0
 15 19  1  0
  2 23  1  0
  6 22  2  0
  7 24  1  0
 16 20  1  4
 17 21  1  4
M  END
>  <MOL_ID>
marinedrugs-11-00455-s005-mod

>  <DOI>
10.3390/md11020455

$$$$

File : marinedrugs-11-00455-s004.mol

 24 25  0  0  0  0  0  0  0  0999 V2000
   -1.7015    0.0759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7015   -0.7491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9871    0.4884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4746    1.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9796    1.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1340    1.9941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5054    1.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5054    0.5916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4096    1.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1902    0.7020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9871   -1.1616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4434   -1.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4434   -2.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3404   -1.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3404   -0.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6191   -0.0891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1035    0.2409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1035   -0.2953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3336   -0.5016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4160    0.1245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6868    0.8243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5160   -1.0098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0795    2.7909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4160   -1.1616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  3 10  1  0
  2 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
  8 17  1  0
 16 17  1  0
 17 18  1  0
 16 18  1  0
 18 15  1  0
 16 19  1  1
 16 20  1  6
  2 24  1  1
  6 23  1  6
 17 21  1  6
 18 22  1  6
M  END
>  <MOL_ID>
marinedrugs-11-00455-s004

>  <DOI>
10.3390/md11020455

$$$$

File : marinedrugs-11-00455-s004-mod.mol

 24 25  0  0  0  0  0  0  0  0999 V2000
   -0.0157    1.6085    0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0039   -0.0000    0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4211    2.1497    0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0559    2.2598    1.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4547    2.7899    1.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420    2.4411    2.5451 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7688    1.0252    2.4625 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5430    0.1141    3.4821 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6741    0.7176    1.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0635    2.5473   -1.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5175   -0.4279    1.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7385   -0.9987    1.5263 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6188   -1.2372    0.4201 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0630   -1.3153    2.9434 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8479   -2.6190    2.9570 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8958   -2.1465    4.5646 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1803   -1.2282    3.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3819   -2.4461    3.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8778   -1.7355    5.6227 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0459   -3.0207    5.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2042   -1.2027    3.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9619   -3.3041    2.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    3.4386    2.9289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3405   -0.4860   -0.1408 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  3 10  1  0
  2 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
  8 17  1  0
 16 17  1  0
 17 18  1  0
 16 18  1  0
 18 15  1  0
 16 19  1  0
 16 20  1  0
  2 24  1  0
  6 23  1  0
 17 21  1  0
 18 22  1  0
M  END
>  <MOL_ID>
marinedrugs-11-00455-s004-mod

>  <DOI>
10.3390/md11020455

$$$$

File : marinedrugs-11-00455-s003.mol

 24 25  0  0  0  0  0  0  0  0999 V2000
   -1.6867   -0.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6867   -1.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9722   -1.8827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2577   -1.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2577   -0.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0992    0.0693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3847    0.4818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9681    1.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5556    1.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7587    1.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0442    1.5807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0442    0.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5878    0.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3462    2.7077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6702    1.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6702    0.3432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3847   -0.0693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6778   -0.3152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9722   -2.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8898   -0.4316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0992    0.3432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0992   -0.4818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3847    0.7557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2611   -0.8985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  1  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
  7 13  1  0
 10 14  2  0
 11 15  1  0
 12 16  1  0
 16 17  1  0
  5 18  1  0
 18 17  1  0
 16 18  1  0
  3 19  1  6
  1 20  2  0
 17 21  1  6
 17 22  1  1
 16 23  1  4
 18 24  1  4
M  END
>  <MOL_ID>
marinedrugs-11-00455-s003

>  <DOI>
10.3390/md11020455

$$$$

File : marinedrugs-11-00455-s003-mod.mol

 24 25  0  0  0  0  0  0  0  0999 V2000
   -0.0184    1.5077    0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7538   -0.5910    1.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3718   -2.0532    1.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1211   -2.1546    1.7023 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2602    2.3114    0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8849    2.3201    1.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    2.1338    1.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9924    2.0876    2.6670 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4215    0.6565    2.8689 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7349   -0.2575    3.7609 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3657   -1.4468    3.2475 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0279    2.4798    2.5162 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4144    0.2519    2.2524 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5519    0.1276    5.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5632   -2.4677    3.8716 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0521   -2.3799    4.3621 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3353   -2.9588    2.9679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2443   -0.5711    0.7319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0396    2.0655   -0.0079 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7171   -3.3639    5.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4089   -0.9688    4.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1195   -3.3439    4.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2684   -4.0883    2.8788 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  1  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
  7 13  1  0
 10 14  2  0
 11 15  1  0
 12 16  1  0
 16 17  1  0
  5 18  1  0
 18 17  1  0
 16 18  1  0
  3 19  1  0
  1 20  2  0
 17 21  1  0
 17 22  1  0
 16 23  1  4
 18 24  1  4
M  END
>  <MOL_ID>
marinedrugs-11-00455-s003-mod

>  <DOI>
10.3390/md11020455

$$$$

File : marinedrugs-11-00455-s002.mol

 24 25  0  0  0  0  0  0  0  0999 V2000
   -1.7015    0.0759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7015   -0.7491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9871    0.4884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4746    1.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9796    1.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1340    1.9941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5054    1.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5054    0.5916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4096    1.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1902    0.7020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9871   -1.1616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4434   -1.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4434   -2.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3404   -1.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3404   -0.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6191   -0.0891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1035    0.2409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1035   -0.2953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3336   -0.5016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4160    0.1245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6868    0.8243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5160   -1.0098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0795    2.7909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4160   -1.1616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  3 10  1  0
  2 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
  8 17  1  0
 16 17  1  0
 17 18  1  0
 16 18  1  0
 18 15  1  0
 16 19  1  1
 16 20  1  6
 17 21  1  4
 18 22  1  4
  6 23  2  0
  2 24  1  1
M  END
>  <MOL_ID>
marinedrugs-11-00455-s002

>  <DOI>
10.3390/md11020455

$$$$

File : marinedrugs-11-00455-s002-mod.mol

 24 25  0  0  0  0  0  0  0  0999 V2000
    0.0729    1.3270    0.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3191   -0.1772    0.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3994    2.0419   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8267    2.7303    1.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1787    3.4027    1.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9058    3.0284    2.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9540    1.6288    2.6847 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0834    1.2824    3.9651 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9118    0.5412    1.6356 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2158    1.9700   -1.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2944   -0.5795    1.6682 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8882   -1.6846    2.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6033   -2.5402    1.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8493   -2.1077    3.4971 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2668   -2.1140    4.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5842   -0.5625    5.7500 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0142   -0.1808    4.3333 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6015   -0.7155    4.5904 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    0.5748    6.7423 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1763   -1.8405    6.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7258   -0.8350    3.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7815    0.0070    4.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4442    3.8832    2.9450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6991   -0.8891   -0.4894 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  3 10  1  0
  2 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
  8 17  1  0
 16 17  1  0
 17 18  1  0
 16 18  1  0
 18 15  1  0
 16 19  1  0
 16 20  1  0
 17 21  1  4
 18 22  1  4
  6 23  2  0
  2 24  1  0
M  END
>  <MOL_ID>
marinedrugs-11-00455-s002-mod

>  <DOI>
10.3390/md11020455

$$$$

File : marinedrugs-11-00387-s002.mol

105116  0  0  0  0  0  0  0  0999 V2000
   -9.7213   -5.9186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8963   -5.9186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1338   -6.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7213   -7.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8963   -7.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4838   -6.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6588   -6.6330    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2463   -5.9186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6588   -5.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4838   -5.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4213   -5.9186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2463   -4.4896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0088   -6.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8131   -7.2386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1838   -6.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7713   -5.9186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9463   -5.9186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5338   -5.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9463   -4.4896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6588   -3.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4838   -3.7752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2463   -3.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6588   -2.3462    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4393   -2.8892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3531   -2.0687    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1067   -1.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2963   -5.9186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7088   -5.2041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2244   -6.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3994   -6.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9869   -7.5405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1619   -7.5405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7494   -6.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1619   -6.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9869   -6.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4893   -5.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4031   -4.9266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1567   -4.5910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7713   -7.3475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0756   -6.8261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8010   -1.4556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2135   -0.7411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0205   -0.9126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0146   -2.2525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7350   -0.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4494   -0.9126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1639   -0.5001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4494   -1.7376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3703   -3.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8511   -3.1530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3004   -2.4611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0973   -2.6746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1405   -3.4985    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8879   -1.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0674   -1.6604    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8959   -0.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6104   -0.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2235   -0.9929    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9760   -1.4556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4911   -2.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7065   -1.8681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7065   -1.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4911   -0.7881    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4911   -2.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1419   -0.0198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3788   -0.0198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9972    0.6411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3788    1.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1419    1.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5235    0.6411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9663    2.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1458    2.1027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9743    2.9096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6887    3.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3018    2.7701    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2598    3.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4547    2.9096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1692    3.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8836    2.9096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0463    4.1190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3827    4.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    3.3221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3126    2.9096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6701    2.1127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0270    3.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7415    2.9096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2406    4.1190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0990    2.1127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8277    2.0892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6347    1.9176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0472    2.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4952    3.2452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7087    4.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5056    4.2556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2962    4.7565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9181    4.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7150    5.1836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5056    5.6845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1275    5.8981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9244    6.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1275    4.4691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3369    6.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3369    5.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9244    7.5405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1338    7.0396    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  2  2  0
  7  8  1  0
  8  9  1  0
 10  2  1  0
  8 11  2  0
 12  9  1  0
 11 13  1  0
  7 14  1  0
 13 14  1  6
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 12 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
  9 10  1  6
 22 24  2  0
 24 25  1  0
 25 26  1  0
 26 23  2  0
 27 28  1  0
 28 18  1  0
 29 30  1  0
 17 29  1  6
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 30  1  0
 27 36  1  0
 36 37  1  0
 37 38  1  0
 38 28  1  0
 15 39  2  0
 33 40  1  0
 41 42  1  0
 42 43  1  0
 43 26  1  0
 41 44  2  0
 43 45  1  6
 45 46  1  0
 46 47  1  0
 46 48  2  0
 38 49  1  6
 49 50  2  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 49  1  0
 51 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 54  2  0
 41 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 59  1  0
 60 64  1  0
 62 65  1  0
 57 66  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 65  2  0
 68 71  1  0
 71 72  2  0
 72 73  1  0
 73 74  2  0
 74 75  1  0
 75 71  1  0
 73 76  1  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
 76 80  2  0
 78 81  2  0
 79 82  1  0
 82 83  1  0
 79 84  2  0
 83 85  1  0
 85 86  1  0
 85 87  2  0
 83 88  1  6
 86 89  1  0
 89 90  1  0
 90 91  1  0
 91 92  1  0
 92 86  1  0
 92 93  1  6
 93 94  1  0
 93 95  2  0
 94 96  1  0
 96 97  1  0
 96 98  2  0
 97 99  1  0
 99100  1  0
 97101  2  0
100102  1  0
100103  2  0
102104  2  0
102105  1  0
M  END
>  <MOL_ID>
marinedrugs-11-00387-s002

>  <DOI>
10.3390/md11020387

$$$$

File : marinedrugs-11-00387-s002-mod.mol

105116  0  0  0  0  0  0  0  0999 V2000
   -6.1500    9.2072    8.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6408    7.9703    8.4122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3999   10.3486    8.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1406   10.2530    8.8390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6316    9.0161    9.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3816    7.8747    8.9743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7567    3.5291    7.7790 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8862    4.8720    6.6222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1590    6.1714    6.7859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4588    6.7260    8.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6805    4.5496    5.6772 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5243    7.1902    5.7864 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3311    3.2579    5.6811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9042    2.4217    6.8990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8270    3.4407    5.7171 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5079    3.4761    4.5348 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9807    3.6079    4.6380 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5417    3.6137    3.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9616    4.2225    2.3639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6004    8.1529    5.6033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4846    7.8931    6.0119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7527    9.4619    4.9831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8340    9.9581    4.3878 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7000   10.3306    4.9983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1653   11.7766    4.2277 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7390   11.1611    3.9428 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5299    2.2410    3.9070 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6756    2.9529    2.9450 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3356    4.9180    5.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8257    4.9852    5.5589 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3766    4.5000    6.7305 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7422    4.5604    6.9299 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5610    5.1086    5.9534 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0058    5.5948    4.7786 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6390    5.5372    4.5864 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4885    1.3424    3.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1128    1.5187    1.6296 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2518    2.8032    1.6080 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4123    3.5543    6.7732 O   0  0  0  0  0  0  0  0  0  0  0  0
  -17.9048    5.1688    6.1470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7268   11.7467    1.9393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8766   11.1207    2.6931 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8139   11.9799    3.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2455   12.8634    1.9521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4451   12.9014    4.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1594   12.0714    5.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7044   12.6647    6.4499 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2438   10.8696    5.2305 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1475    3.9777    1.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7773    5.1694    0.9532 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7012    6.0291    0.6190 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9845    5.5531    0.8361 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8542    3.8914    1.3792 S   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7028    7.3501   -0.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9802    7.6075   -1.2599 S   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4112    9.2285   -1.5246 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3430    9.4770   -0.6609 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9949    8.4333    0.0411 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8563   11.9685    1.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9691   13.1410    0.3855 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1012   13.0938   -0.2800 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7393   11.9095    0.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9715   11.2451    0.8350 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9723   14.2710    0.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0963   11.8596   -0.5155 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0859   10.9162   -0.7688 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2587   11.3697   -1.3478 N   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5102   12.6028   -1.6931 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5482   13.5925   -1.4869 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3720   13.2249   -0.9107 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.8113   12.9504   -2.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.7748   12.1132   -2.5391 N   0  0  0  0  0  0  0  0  0  0  0  0
  -19.8640   12.6246   -3.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.8106   13.9661   -3.3307 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.2954   14.5642   -2.8100 S   0  0  0  0  0  0  0  0  0  0  0  0
  -21.0438   11.8067   -3.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.0411   10.4840   -3.1636 N   0  0  0  0  0  0  0  0  0  0  0  0
  -22.1192    9.6885   -3.5709 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.4994    9.6345   -4.9956 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.0203   12.3251   -3.9299 O   0  0  0  0  0  0  0  0  0  0  0  0
  -22.8032    8.9790   -2.6700 C   0  0  0  0  0  0  0  0  0  0  0  0
  -23.5371    8.8689   -5.3876 N   0  0  0  0  0  0  0  0  0  0  0  0
  -23.9145    8.8152   -6.8021 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.8766   10.2806   -5.8160 O   0  0  0  0  0  0  0  0  0  0  0  0
  -25.3701    8.4429   -6.9199 C   0  0  0  0  0  0  0  0  0  0  0  0
  -25.9413    8.3330   -8.1356 N   0  0  0  0  0  0  0  0  0  0  0  0
  -26.0274    8.2421   -5.9206 O   0  0  0  0  0  0  0  0  0  0  0  0
  -23.0605    7.7672   -7.5185 C   0  0  0  0  0  0  0  0  0  0  0  0
  -25.2625    8.5478   -9.4265 C   0  0  0  0  0  0  0  0  0  0  0  0
  -26.3970    8.9171  -10.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
  -27.5484    8.0002   -9.9236 C   0  0  0  0  0  0  0  0  0  0  0  0
  -27.3431    7.9728   -8.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
  -27.6311    6.5922   -7.8631 C   0  0  0  0  0  0  0  0  0  0  0  0
  -28.8604    6.0582   -8.0058 N   0  0  0  0  0  0  0  0  0  0  0  0
  -26.7568    5.9616   -7.3073 O   0  0  0  0  0  0  0  0  0  0  0  0
  -29.1595    4.8219   -7.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
  -28.3949    3.6197   -7.8004 C   0  0  0  0  0  0  0  0  0  0  0  0
  -30.1369    4.7318   -6.5130 C   0  0  0  0  0  0  0  0  0  0  0  0
  -28.6826    2.4304   -7.2355 N   0  0  0  0  0  0  0  0  0  0  0  0
  -28.0112    1.2755   -7.6547 C   0  0  0  0  0  0  0  0  0  0  0  0
  -27.5048    3.7017   -8.6250 O   0  0  0  0  0  0  0  0  0  0  0  0
  -28.0814    0.8527   -9.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
  -27.3073    0.5566   -6.7767 C   0  0  0  0  0  0  0  0  0  0  0  0
  -28.7224    1.5073   -9.8661 O   0  0  0  0  0  0  0  0  0  0  0  0
  -27.4351   -0.2590   -9.4702 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  2  2  0
  7  8  1  0
  8  9  1  0
 10  2  1  0
  8 11  2  0
 12  9  1  0
 11 13  1  0
  7 14  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 12 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
  9 10  1  0
 22 24  2  0
 24 25  1  0
 25 26  1  0
 26 23  2  0
 27 28  1  0
 28 18  1  0
 29 30  1  0
 17 29  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 30  1  0
 27 36  1  0
 36 37  1  0
 37 38  1  0
 38 28  1  0
 15 39  2  0
 33 40  1  0
 41 42  1  0
 42 43  1  0
 43 26  1  0
 41 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 46 48  2  0
 38 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 49  1  0
 51 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 54  2  0
 41 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 59  1  0
 60 64  1  0
 62 65  1  0
 57 66  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 65  2  0
 68 71  1  0
 71 72  2  0
 72 73  1  0
 73 74  2  0
 74 75  1  0
 75 71  1  0
 73 76  1  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
 76 80  2  0
 78 81  2  0
 79 82  1  0
 82 83  1  0
 79 84  2  0
 83 85  1  0
 85 86  1  0
 85 87  2  0
 83 88  1  0
 86 89  1  0
 89 90  1  0
 90 91  1  0
 91 92  1  0
 92 86  1  0
 92 93  1  0
 93 94  1  0
 93 95  2  0
 94 96  1  0
 96 97  1  0
 96 98  2  0
 97 99  1  0
 99100  1  0
 97101  2  0
100102  1  0
100103  2  0
102104  2  0
102105  1  0
M  END
>  <MOL_ID>
marinedrugs-11-00387-s002-mod

>  <DOI>
10.3390/md11020387

$$$$

File : marinedrugs-11-00377-s002.mol

125126  0  0  0  0  0  0  0  0999 V2000
   -2.0472    6.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6347    5.5380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8366    5.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0434    5.5380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4558    6.2525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2540    6.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6711    5.9505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5833    5.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2528    5.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6653    4.5274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4634    4.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2566    4.5274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8442    5.2419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0460    5.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8373    6.6269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0405    6.8404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2566    3.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5383    4.8294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4316    5.7516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8441    5.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4316    4.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8441    3.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4316    2.8937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8441    2.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4316    1.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8441    0.7503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4316    0.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8441   -0.6787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4316   -1.3931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8441   -2.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4316   -2.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8441   -3.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4316   -4.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6691    5.0371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6691    3.6082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0816    2.8937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6691    2.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0816    1.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6691    0.7503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0816    0.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6691   -0.6787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0816   -1.3931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6691   -2.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0816   -2.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6691   -3.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0816   -4.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6691   -4.9655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0816   -5.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6691   -6.3944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9066    2.8937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3908    5.0698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8033    4.3553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6283    4.3553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3908    3.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8033    2.9263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3908    2.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8033    1.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3908    0.7829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8033    0.0685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3908   -0.6460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8033   -1.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3908   -2.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8033   -2.7894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3908   -3.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8033   -4.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3908   -4.9328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6283    2.9263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0408    2.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6283    1.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0408    0.7829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6283    0.0685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0408   -0.6460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6283   -1.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0408   -2.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6283   -2.7894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0408   -3.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6283   -4.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0408   -4.9328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6283   -5.6473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5004    2.2087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0161    6.2512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7792    6.2512    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7792    5.4262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6042    6.2512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7792    7.0762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8684    4.7409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4559    4.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8684    3.3120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4559    2.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8684    1.8831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4559    1.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8684    0.4541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4559   -0.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8684   -0.9748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4559   -1.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8684   -2.4038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4559   -3.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8684   -3.8327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4559   -4.5472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8684   -5.2617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3691    4.0265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3691    2.5975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6769    3.9396    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2644    3.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6769    2.5107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2644    1.7962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6769    1.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2644    0.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6769   -0.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2644   -1.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6769   -1.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2644   -2.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6769   -3.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2644   -3.9196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6769   -4.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2644   -5.3485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6769   -6.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4394    3.2251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4394    1.7962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0816    3.7024    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.0816    2.8774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9066    3.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0816    4.5274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0408   -6.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6283   -7.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
  8 14  1  0
 12 11  1  1
 11 10  1  1
 10  9  1  1
  4  3  1  1
  3  2  1  1
  2  1  1  1
  6 15  1  0
 15 16  1  0
 12 17  1  0
  9 18  1  0
  2 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 20 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 36 50  2  0
 51 52  1  0
 52 53  2  0
 52 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
 75 76  1  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
 80 68  2  0
 55 67  1  1
 22 35  1  1
 81 82  1  0
 82 83  1  0
 82 84  1  0
 82 85  2  0
 10 86  1  0
 86 87  1  0
 87 88  1  0
 88 89  1  0
 89 90  1  0
 90 91  1  0
 91 92  1  0
 92 93  1  0
 93 94  1  0
 94 95  1  0
 95 96  1  0
 96 97  1  0
 97 98  1  0
 98 99  1  0
 99100  1  0
 87101  2  0
 89102  1  1
 11103  1  0
103104  1  0
104105  1  0
105106  1  0
106107  1  0
107108  1  0
108109  1  0
109110  1  0
110111  1  0
111112  1  0
112113  1  0
113114  1  0
114115  1  0
115116  1  0
116117  1  0
104118  2  0
106119  1  1
  1 81  1  0
  3 51  1  0
 17120  1  0
120121  1  0
120122  1  0
120123  2  0
 79124  1  0
124125  1  0
M  END
>  <MOL_ID>
marinedrugs-11-00377-s002

>  <DOI>
10.3390/md11020377

$$$$

File : marinedrugs-11-00377-s002-mod.mol

125126  0  0  0  0  0  0  0  0999 V2000
    0.1162    0.1584    0.4297 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3753    1.0269    0.3467 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3544    0.5933    1.4421 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6645   -0.8968    1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4479   -1.6443    1.3337 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5129   -1.3149    0.3044 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3003   -1.1150    0.0167 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7343   -2.4607   -0.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9708   -3.9859   -1.7367 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5786   -4.1135   -3.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5033   -3.7926   -4.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9472   -2.3914   -3.9130 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4255   -2.3322   -2.5839 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3966   -2.5772   -1.5646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7324   -2.1924    0.4465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3816   -3.5582    0.2154 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9041   -2.1069   -4.8475 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9273   -4.9495   -1.5796 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0174    2.4209    0.5392 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7147    3.1297   -0.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3337    4.5826   -0.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0398    5.1509   -1.8280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4667    6.5884   -1.6945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8783    7.1140   -3.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3848    8.5515   -2.9378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7964    9.0771   -4.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3029   10.5147   -4.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7145   11.0402   -5.5577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2210   12.4778   -5.4242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6326   13.0034   -6.8009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1391   14.4409   -6.6675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5507   14.9665   -8.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0572   16.4040   -7.9107 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7478    2.6027   -1.6466 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546    5.1376   -2.6232 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1128    4.9946   -3.9503 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3290    4.9718   -4.8399 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8924    4.7993   -6.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1271    4.7761   -7.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6906    4.6036   -8.6556 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9253    4.5805   -9.5588 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4888    4.4079  -11.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7235    4.3848  -11.9183 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2870    4.2122  -13.3745 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5217    4.1891  -14.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0851    4.0166  -15.7339 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3199    3.9934  -16.6372 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8833    3.8209  -18.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1180    3.7977  -18.9966 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0100    4.8842   -4.4315 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5930    1.3670    1.3258 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3803    1.5447    2.4052 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0634    1.0642    3.4727 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6545    2.3405    2.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2767    2.5184    3.6720 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3210    3.3162    4.5614 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9970    3.6092    5.9023 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0413    4.4070    6.7917 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7173    4.7000    8.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7616    5.4978    9.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4376    5.7908   10.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4819    6.5886   11.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1579    6.8817   12.5932 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2022    7.6794   13.4826 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8782    7.9725   14.8235 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9225    8.7702   15.7129 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5163    1.2152    4.2658 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6674    0.6026    3.9470 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9342   -0.7992    4.4314 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3054   -1.2590    3.9321 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5762   -2.6823    4.4239 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9474   -3.1421    3.9246 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2182   -4.5654    4.4164 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5894   -5.0252    3.9171 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8603   -6.4485    4.4089 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2315   -6.9083    3.9096 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5023   -8.3316    4.4014 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8735   -8.7914    3.9021 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1444  -10.2147    4.3938 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4896    1.1752    3.2718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5305    0.3738    1.6856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0388    0.9226    1.8125 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4831    0.9183    3.3599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1136    2.4244    1.2369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9480    0.0507    1.0357 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0592   -5.4691   -3.3362 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3323   -5.7209   -2.9932 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9010   -7.1050   -3.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3589   -7.1211   -2.7077 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8987   -8.5513   -2.7713 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3138   -8.5886   -2.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8536  -10.0188   -2.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2688  -10.0561   -1.6743 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8086  -11.4863   -1.7380 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2237  -11.5236   -1.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7635  -12.9538   -1.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1787  -12.9911   -0.6410 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7185  -14.4214   -0.7046 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1336  -14.4587   -0.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6734  -15.8889   -0.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0222   -4.8379   -2.5414 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1389   -6.2792   -3.5590 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0921   -3.8388   -5.5202 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3116   -4.0862   -6.5908 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9172   -4.1337   -7.9699 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8229   -4.4293   -8.9976 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4133   -4.3545  -10.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2958   -4.5264  -11.4379 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8862   -4.4516  -12.8474 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7687   -4.6235  -13.8782 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3591   -4.5487  -15.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2416   -4.7207  -16.3185 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8320   -4.6458  -17.7280 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7145   -4.8178  -18.7588 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3049   -4.7429  -20.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1874   -4.9149  -21.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7778   -4.8401  -22.6087 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1219   -4.2706   -6.4443 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2971   -5.7385   -8.7703 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5680   -0.6182   -5.3601 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.8152   -0.0462   -6.2024 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2595   -0.6560   -6.2974 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3153    0.2593   -4.1953 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5156  -10.6745    3.8946 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7864  -12.0978    4.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
  8 14  1  0
 12 11  1  0
 11 10  1  0
 10  9  1  0
  4  3  1  0
  3  2  1  0
  2  1  1  0
  6 15  1  0
 15 16  1  0
 12 17  1  0
  9 18  1  0
  2 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 20 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 36 50  2  0
 51 52  1  0
 52 53  2  0
 52 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
 75 76  1  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
 80 68  2  0
 55 67  1  0
 22 35  1  0
 81 82  1  0
 82 83  1  0
 82 84  1  0
 82 85  2  0
 10 86  1  0
 86 87  1  0
 87 88  1  0
 88 89  1  0
 89 90  1  0
 90 91  1  0
 91 92  1  0
 92 93  1  0
 93 94  1  0
 94 95  1  0
 95 96  1  0
 96 97  1  0
 97 98  1  0
 98 99  1  0
 99100  1  0
 87101  2  0
 89102  1  0
 11103  1  0
103104  1  0
104105  1  0
105106  1  0
106107  1  0
107108  1  0
108109  1  0
109110  1  0
110111  1  0
111112  1  0
112113  1  0
113114  1  0
114115  1  0
115116  1  0
116117  1  0
104118  2  0
106119  1  0
  1 81  1  0
  3 51  1  0
 17120  1  0
120121  1  0
120122  1  0
120123  2  0
 79124  1  0
124125  1  0
M  END
>  <MOL_ID>
marinedrugs-11-00377-s002-mod

>  <DOI>
10.3390/md11020377

$$$$

File : marinedrugs-11-00377-s001.mol

123124  0  0  0  0  0  0  0  0999 V2000
   -2.0472    5.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6347    5.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8366    5.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0434    5.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4558    5.9116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2540    5.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6711    5.6096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5833    5.4360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2528    4.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6653    4.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4634    4.3956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2566    4.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8442    4.9010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0460    4.6920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8373    6.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0405    6.4995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2566    3.3615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5383    4.4885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4316    5.4107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8441    4.6962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4316    3.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8441    3.2672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4316    2.5528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8441    1.8383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4316    1.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8441    0.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4316   -0.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8441   -1.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4316   -1.7340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8441   -2.4485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4316   -3.1630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8441   -3.8775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4316   -4.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6691    4.6962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6691    3.2672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0816    2.5528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6691    1.8383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0816    1.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6691    0.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0816   -0.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6691   -1.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0816   -1.7340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6691   -2.4485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0816   -3.1630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6691   -3.8775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0816   -4.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6691   -5.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0816   -6.0209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6691   -6.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9066    2.5528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3908    4.7289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8033    4.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6283    4.0144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3908    3.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8033    2.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3908    1.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8033    1.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3908    0.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8033   -0.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3908   -0.9869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8033   -1.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3908   -2.4159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8033   -3.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3908   -3.8448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8033   -4.5593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3908   -5.2737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6283    2.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0408    1.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6283    1.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0408    0.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6283   -0.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0408   -0.9869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6283   -1.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0408   -2.4159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6283   -3.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0408   -3.8448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6283   -4.5593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0408   -5.2737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6283   -5.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5004    1.8678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0161    5.9103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7792    5.9103    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7792    5.0853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6042    5.9103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7792    6.7353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8684    4.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4559    3.6856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8684    2.9711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4559    2.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8684    1.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4559    0.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8684    0.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4559   -0.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8684   -1.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4559   -2.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8684   -2.7447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4559   -3.4591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8684   -4.1736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4559   -4.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8684   -5.6026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3691    3.6856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3691    2.2566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6769    3.5987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2644    2.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6769    2.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2644    1.4553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6769    0.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2644    0.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6769   -0.6881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2644   -1.4026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6769   -2.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2644   -2.8315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6769   -3.5460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2644   -4.2605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6769   -4.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2644   -5.6894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6769   -6.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4394    2.8842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4394    1.4553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0816    3.3615    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.0816    2.5365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9066    3.3615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0816    4.1865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
  8 14  1  0
 12 11  1  1
 11 10  1  1
 10  9  1  1
  4  3  1  1
  3  2  1  1
  2  1  1  1
  6 15  1  0
 15 16  1  0
 12 17  1  0
  9 18  1  0
  2 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 20 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 36 50  2  0
 51 52  1  0
 52 53  2  0
 52 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
 75 76  1  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
 80 68  2  0
 55 67  1  1
 22 35  1  1
 81 82  1  0
 82 83  1  0
 82 84  1  0
 82 85  2  0
 10 86  1  0
 86 87  1  0
 87 88  1  0
 88 89  1  0
 89 90  1  0
 90 91  1  0
 91 92  1  0
 92 93  1  0
 93 94  1  0
 94 95  1  0
 95 96  1  0
 96 97  1  0
 97 98  1  0
 98 99  1  0
 99100  1  0
 87101  2  0
 89102  1  1
 11103  1  0
103104  1  0
104105  1  0
105106  1  0
106107  1  0
107108  1  0
108109  1  0
109110  1  0
110111  1  0
111112  1  0
112113  1  0
113114  1  0
114115  1  0
115116  1  0
116117  1  0
104118  2  0
106119  1  1
  1 81  1  0
  3 51  1  0
 17120  1  0
120121  1  0
120122  1  0
120123  2  0
M  END
>  <MOL_ID>
marinedrugs-11-00377-s001

>  <DOI>
10.3390/md11020377

$$$$

File : marinedrugs-11-00377-s001-mod.mol

123124  0  0  0  0  0  0  0  0999 V2000
    0.1166    0.1585    0.4288 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3760    1.0266    0.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3545    0.5934    1.4418 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6643   -0.8970    1.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4473   -1.6440    1.3346 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5128   -1.3150    0.3047 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3004   -1.1162    0.0179 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7340   -2.4621   -0.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9706   -3.9888   -1.7331 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5789   -4.1174   -3.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5041   -3.7969   -4.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9483   -2.3953   -3.9108 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4262   -2.3351   -2.5820 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3968   -2.5798   -1.5621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7328   -2.1920    0.4468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3823   -3.5581    0.2168 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9057   -2.1111   -4.8458 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9267   -4.9519   -1.5757 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0184    2.4208    0.5372 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7164    3.1289   -0.5624 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3358    4.5821   -0.4418 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0426    5.1495   -1.8321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4635    6.5873   -1.6997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8744    7.1122   -3.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3805    8.5500   -2.9446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7914    9.0748   -4.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2975   10.5126   -4.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7084   11.0374   -5.5666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2145   12.4752   -5.4342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6255   13.0000   -6.8114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1316   14.4378   -6.6790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5425   14.9626   -8.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0486   16.4004   -7.9239 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7497    2.6013   -1.6488 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2577    5.1354   -2.6268 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1163    4.9916   -3.9538 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3328    4.9678   -4.8430 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8967    4.7945   -6.2993 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1318    4.7704   -7.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6957    4.5970   -8.6583 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9308    4.5729   -9.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4947    4.3996  -11.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7297    4.3755  -11.9201 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2937    4.2021  -13.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5287    4.1780  -14.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0927    4.0047  -15.7354 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3277    3.9806  -16.6382 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8916    3.8072  -18.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1267    3.7831  -18.9972 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0137    4.8812   -4.4354 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5934    1.3665    1.3255 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3804    1.5447    2.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0630    1.0650    3.4727 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6549    2.3400    2.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2767    2.5185    3.6718 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3210    3.3171    4.5605 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9967    3.6107    5.9014 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0409    4.4093    6.7901 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7167    4.7029    8.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7609    5.5015    9.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4366    5.7951   10.3606 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4809    6.5937   11.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1566    6.8873   12.5902 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2009    7.6859   13.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8766    7.9794   14.8198 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9208    8.7781   15.7085 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5157    1.2155    4.2665 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6666    0.6024    3.9484 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9327   -0.7993    4.4336 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3039   -1.2599    3.9350 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5741   -2.6830    4.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9453   -3.1436    3.9290 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2154   -4.5667    4.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5866   -5.0273    3.9230 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8568   -6.4504    4.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2279   -6.9110    3.9170 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4981   -8.3342    4.4096 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8693   -8.7948    3.9110 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1395  -10.2179    4.4036 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4893    1.1743    3.2731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5306    0.3749    1.6844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0387    0.9243    1.8103 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0576   -0.1581    1.1920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3927    1.1696    3.3617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1629    2.1989    1.0685 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0591   -5.4733   -3.3312 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3320   -5.7253   -2.9876 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9003   -7.1097   -3.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3581   -7.1259   -2.7004 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8974   -8.5564   -2.7630 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3124   -8.5937   -2.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8517  -10.0242   -2.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2666  -10.0616   -1.6638 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8060  -11.4920   -1.7263 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2209  -11.5294   -1.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7603  -12.9598   -1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1752  -12.9972   -0.6271 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7146  -14.4276   -0.6896 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1295  -14.4650   -0.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6688  -15.8954   -0.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0220   -4.8422   -2.5361 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1387   -6.2849   -3.5521 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0933   -3.8441   -5.5167 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3132   -4.0920   -6.5874 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9193   -4.1406   -7.9663 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8253   -4.4365   -8.9941 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4162   -4.3627  -10.4035 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2991   -4.5350  -11.4346 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8900   -4.4612  -12.8439 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7728   -4.6335  -13.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3637   -4.5598  -15.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2466   -4.7320  -16.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8375   -4.6583  -17.7248 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7203   -4.8305  -18.7559 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3113   -4.7568  -20.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1941   -4.9290  -21.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7850   -4.8553  -22.6057 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1233   -4.2759   -6.4412 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2990   -5.7453   -8.7662 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5702   -0.6226   -5.3595 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.8179   -0.0516   -6.2017 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2621   -0.6606   -6.2973 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3174    0.2557   -4.1954 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
  8 14  1  0
 12 11  1  0
 11 10  1  0
 10  9  1  0
  4  3  1  0
  3  2  1  0
  2  1  1  0
  6 15  1  0
 15 16  1  0
 12 17  1  0
  9 18  1  0
  2 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 20 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 36 50  2  0
 51 52  1  0
 52 53  2  0
 52 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
 75 76  1  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
 80 68  2  0
 55 67  1  0
 22 35  1  0
 81 82  1  0
 82 83  1  0
 82 84  1  0
 82 85  2  0
 10 86  1  0
 86 87  1  0
 87 88  1  0
 88 89  1  0
 89 90  1  0
 90 91  1  0
 91 92  1  0
 92 93  1  0
 93 94  1  0
 94 95  1  0
 95 96  1  0
 96 97  1  0
 97 98  1  0
 98 99  1  0
 99100  1  0
 87101  2  0
 89102  1  0
 11103  1  0
103104  1  0
104105  1  0
105106  1  0
106107  1  0
107108  1  0
108109  1  0
109110  1  0
110111  1  0
111112  1  0
112113  1  0
113114  1  0
114115  1  0
115116  1  0
116117  1  0
104118  2  0
106119  1  0
  1 81  1  0
  3 51  1  0
 17120  1  0
120121  1  0
120122  1  0
120123  2  0
M  END
>  <MOL_ID>
marinedrugs-11-00377-s001-mod

>  <DOI>
10.3390/md11020377

$$$$

File : marinedrugs-11-00363-s003.mol

104105  0  0  0  0  0  0  0  0999 V2000
   -1.3734    5.7459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9609    5.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1628    5.2405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6304    5.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2180    5.7459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5802    5.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3449    5.4439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2571    5.2702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9266    4.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3391    4.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1372    4.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9304    4.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5180    4.7352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7198    4.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1636    6.1202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3667    6.3338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9304    3.1958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2121    4.3227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7578    5.2449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1703    4.5305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7578    3.8160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1703    3.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7578    2.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1703    1.6726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7578    0.9581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1703    0.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7578   -0.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1703   -1.1853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7578   -1.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1703   -2.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7578   -3.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1703   -4.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7578   -4.7577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9953    4.5305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9953    3.1015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2830    4.5631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1295    3.8487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9545    3.8487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2830    3.1342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1295    2.4197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2830    1.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1295    0.9908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2830    0.2763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1295   -0.4382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2830   -1.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1295   -1.8671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2830   -2.5816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1295   -3.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2830   -4.0105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1295   -4.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2830   -5.4395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9545    2.4197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3670    1.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9545    0.9908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3670    0.2763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9545   -0.4382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3670   -1.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9545   -1.8671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3670   -2.5816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9545   -3.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3670   -4.0105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9545   -4.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3670   -5.4395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9545   -6.1539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8266    1.7021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3423    5.7446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1054    5.7446    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1054    4.9196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9304    5.7446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1054    6.5696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5422    4.2343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1297    3.5198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5422    2.8054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1297    2.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5422    1.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1297    0.6619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5422   -0.0525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1297   -0.7670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5422   -1.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1297   -2.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5422   -2.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1297   -3.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5422   -4.3393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1297   -5.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5422   -5.7683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3047    3.5198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3047    2.0909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3507    3.4330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9382    2.7185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3507    2.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9382    1.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3507    0.5751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9382   -0.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3507   -0.8538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9382   -1.5683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3507   -2.2828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9382   -2.9973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3507   -3.7117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9382   -4.4262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3507   -5.1407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9382   -5.8551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3507   -6.5696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1132    2.7185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1132    1.2896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
  8 14  1  0
 12 11  1  1
 11 10  1  1
 10  9  1  1
  4  3  1  1
  3  2  1  1
  2  1  1  1
  6 15  1  0
 15 16  1  0
 12 17  1  0
  9 18  1  0
  2 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 20 34  2  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 65 53  2  0
 40 52  1  1
 22 35  1  1
 66 67  1  0
 67 68  1  0
 67 69  1  0
 67 70  2  0
 10 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
 75 76  1  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
 79 80  1  0
 80 81  1  0
 81 82  1  0
 82 83  1  0
 83 84  1  0
 84 85  1  0
 72 86  2  0
 74 87  1  1
 11 88  1  0
 88 89  1  0
 89 90  1  0
 90 91  1  0
 91 92  1  0
 92 93  1  0
 93 94  1  0
 94 95  1  0
 95 96  1  0
 96 97  1  0
 97 98  1  0
 98 99  1  0
 99100  1  0
100101  1  0
101102  1  0
 89103  2  0
 91104  1  1
  1 66  1  0
  3 36  1  0
M  END
>  <MOL_ID>
marinedrugs-11-00363-s003

>  <DOI>
10.3390/md11020363

$$$$

File : marinedrugs-11-00363-s003-mod.mol

104105  0  0  0  0  0  0  0  0999 V2000
   -0.0187    1.5267    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4212    2.0492   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1715    1.4713    1.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1077   -0.0573    1.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7413   -0.4753    1.1306 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7635   -0.5198   -0.0335 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8587   -1.9426   -0.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7865   -3.8376   -1.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4490   -4.2161   -2.7946 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5733   -3.7194   -3.9491 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3696   -2.2084   -3.8113 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7785   -1.9226   -2.5420 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5745   -2.3220   -1.4245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4314   -0.5342    0.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4195   -1.9578   -0.0502 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5075   -1.7468   -4.8533 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5248   -4.4994   -1.3564 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4126    3.4987    0.0826 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3844    4.1754   -1.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3738    5.6824   -1.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3411    6.1993   -2.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2047    7.7231   -2.5003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0467    8.2288   -3.9357 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9103    9.7527   -3.9274 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7523   10.2583   -5.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6159   11.7822   -5.3546 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4579   12.2879   -6.7899 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3215   13.8117   -6.7817 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1635   14.3174   -8.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0271   15.8413   -8.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1309   16.3469   -9.6442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2673   17.8708   -9.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3675    3.5763   -2.1254 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5516    5.8330   -3.1738 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5704    1.9047    1.1625 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2911    1.9635    2.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7817    1.6577    3.3571 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7301    2.4093    2.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3126    2.3866    3.6723 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8051    2.7182    3.6146 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4140    2.5738    5.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9065    2.9055    4.9531 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5154    2.7611    6.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0079    3.0928    6.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6168    2.9484    7.6878 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1093    3.2800    7.6301 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7181    3.1356    9.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2106    3.4673    8.9685 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8195    3.3229   10.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3120    3.6546   10.3070 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6295    3.3705    4.4929 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5307    3.1066    5.8053 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8350    4.0818    6.7197 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8614    3.5455    8.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1551    4.5356    9.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1815    3.9992   10.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4752    4.9893   11.4417 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5016    4.4529   12.8743 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7953    5.4430   13.8027 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8217    4.9066   15.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1154    5.8967   16.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1418    5.3603   17.5963 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4355    6.3504   18.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9994    2.0872    6.2535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6854    1.9888    1.1869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0117    2.9005    1.1422 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5610    3.1223    2.6393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6606    4.3266    0.4826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0485    2.2237    0.3315 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5861   -5.6594   -2.8751 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7241   -6.1907   -2.4012 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9374   -7.6817   -2.4512 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3038   -8.0217   -1.8525 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4687   -9.5414   -1.7886 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7795   -9.8827   -1.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9444  -11.4024   -1.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2552  -11.7437   -0.3016 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4201  -13.2634   -0.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7309  -13.6047    0.4739 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8959  -15.1244    0.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2066  -15.4657    1.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3716  -16.9854    1.3133 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6823  -17.3267    2.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8473  -18.8464    2.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5773   -5.4736   -1.9347 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3343   -7.4647   -2.6709 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2333   -4.0101   -5.2243 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5009   -4.1374   -6.3485 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1798   -4.4364   -7.6603 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1292   -4.5296   -8.7687 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8266   -4.7090  -10.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7850   -4.6772  -11.2389 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4824   -4.8566  -12.5889 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4409   -4.8248  -13.7092 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1383   -5.0042  -15.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0967   -4.9724  -16.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7941   -5.1518  -17.5294 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7526   -5.1200  -18.6497 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4500   -5.2994  -19.9996 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4084   -5.2676  -21.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1058   -5.4470  -22.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2955   -4.0112   -6.3045 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2743   -5.6478   -8.5219 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
  8 14  1  0
 12 11  1  0
 11 10  1  0
 10  9  1  0
  4  3  1  0
  3  2  1  0
  2  1  1  0
  6 15  1  0
 15 16  1  0
 12 17  1  0
  9 18  1  0
  2 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 20 34  2  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 65 53  2  0
 40 52  1  0
 22 35  1  0
 66 67  1  0
 67 68  1  0
 67 69  1  0
 67 70  2  0
 10 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
 75 76  1  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
 79 80  1  0
 80 81  1  0
 81 82  1  0
 82 83  1  0
 83 84  1  0
 84 85  1  0
 72 86  2  0
 74 87  1  0
 11 88  1  0
 88 89  1  0
 89 90  1  0
 90 91  1  0
 91 92  1  0
 92 93  1  0
 93 94  1  0
 94 95  1  0
 95 96  1  0
 96 97  1  0
 97 98  1  0
 98 99  1  0
 99100  1  0
100101  1  0
101102  1  0
 89103  2  0
 91104  1  0
  1 66  1  0
  3 36  1  0
M  END
>  <MOL_ID>
marinedrugs-11-00363-s003-mod

>  <DOI>
10.3390/md11020363

$$$$

File : marinedrugs-11-00363-s002.mol

119120  0  0  0  0  0  0  0  0999 V2000
   -1.2222    5.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8097    5.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0116    5.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7816    5.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3692    5.9116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4290    5.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4961    5.6096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4083    5.4360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0778    4.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4903    4.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2884    4.3956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0816    4.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6692    4.9010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8710    4.6920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0123    6.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2155    6.4995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0816    3.3615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3633    4.4885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6066    5.4107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0191    4.6962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6066    3.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0191    3.2672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6066    2.5528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0191    1.8383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6066    1.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0191    0.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6066   -0.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0191   -1.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6066   -1.7340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0191   -2.4485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6066   -3.1630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0191   -3.8775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6066   -4.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8441    4.6962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8441    3.2672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2566    2.5528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8441    1.8383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2566    1.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8441    0.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2566   -0.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8441   -1.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2566   -1.7340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8441   -2.4485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2566   -3.1630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8441   -3.8775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2566   -4.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8441   -5.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2566   -6.0209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8441   -6.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0816    2.5528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342    4.7289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0217    4.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8033    4.0144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342    3.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0217    2.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342    1.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0217    1.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342    0.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0217   -0.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342   -0.9869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0217   -1.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342   -2.4159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0217   -3.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342   -3.8448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0217   -4.5593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342   -5.2737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8033    2.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2158    1.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8033    1.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2158    0.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8033   -0.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2158   -0.9869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8033   -1.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2158   -2.4159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8033   -3.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2158   -3.8448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8033   -4.5593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2158   -5.2737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8033   -5.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6754    1.8678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1911    5.9103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9542    5.9103    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9542    5.0853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7792    5.9103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9542    6.7353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6934    4.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2809    3.6856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6934    2.9711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2809    2.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6934    1.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2809    0.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6934    0.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2809   -0.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6934   -1.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2809   -2.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6934   -2.7447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2809   -3.4591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6934   -4.1736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2809   -4.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6934   -5.6026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4559    3.6856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4559    2.2566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5019    3.5987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0894    2.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5019    2.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0894    1.4553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5019    0.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0894    0.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5019   -0.6881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0894   -1.4026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5019   -2.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0894   -2.8315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5019   -3.5460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0894   -4.2605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5019   -4.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0894   -5.6894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5019   -6.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2644    2.8842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2644    1.4553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
  8 14  1  0
 12 11  1  1
 11 10  1  1
 10  9  1  1
  4  3  1  1
  3  2  1  1
  2  1  1  1
  6 15  1  0
 15 16  1  0
 12 17  1  0
  9 18  1  0
  2 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 20 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 36 50  2  0
 51 52  1  0
 52 53  2  0
 52 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
 75 76  1  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
 80 68  2  0
 55 67  1  1
 22 35  1  1
 81 82  1  0
 82 83  1  0
 82 84  1  0
 82 85  2  0
 10 86  1  0
 86 87  1  0
 87 88  1  0
 88 89  1  0
 89 90  1  0
 90 91  1  0
 91 92  1  0
 92 93  1  0
 93 94  1  0
 94 95  1  0
 95 96  1  0
 96 97  1  0
 97 98  1  0
 98 99  1  0
 99100  1  0
 87101  2  0
 89102  1  1
 11103  1  0
103104  1  0
104105  1  0
105106  1  0
106107  1  0
107108  1  0
108109  1  0
109110  1  0
110111  1  0
111112  1  0
112113  1  0
113114  1  0
114115  1  0
115116  1  0
116117  1  0
104118  2  0
106119  1  1
  1 81  1  0
  3 51  1  0
M  END
>  <MOL_ID>
marinedrugs-11-00363-s002

>  <DOI>
10.3390/md11020363

$$$$

File : marinedrugs-11-00363-s002-mod.mol

119120  0  0  0  0  0  0  0  0999 V2000
    0.1166    0.1585    0.4288 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3760    1.0266    0.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3545    0.5934    1.4418 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6643   -0.8970    1.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4473   -1.6440    1.3346 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5128   -1.3150    0.3047 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3004   -1.1162    0.0179 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7340   -2.4621   -0.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9706   -3.9888   -1.7331 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5789   -4.1174   -3.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5041   -3.7969   -4.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9483   -2.3953   -3.9108 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4262   -2.3351   -2.5820 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3968   -2.5798   -1.5621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7328   -2.1920    0.4468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3823   -3.5581    0.2168 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9057   -2.1111   -4.8458 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9267   -4.9519   -1.5757 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0184    2.4208    0.5372 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7164    3.1289   -0.5624 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3358    4.5821   -0.4418 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0426    5.1495   -1.8321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4635    6.5873   -1.6997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8744    7.1122   -3.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3805    8.5500   -2.9446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7914    9.0748   -4.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2975   10.5126   -4.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7084   11.0374   -5.5666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2145   12.4752   -5.4342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6255   13.0000   -6.8114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1316   14.4378   -6.6790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5425   14.9626   -8.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0486   16.4004   -7.9239 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7497    2.6013   -1.6488 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2577    5.1354   -2.6268 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1163    4.9916   -3.9538 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3328    4.9678   -4.8430 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8967    4.7945   -6.2993 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1318    4.7704   -7.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6957    4.5970   -8.6583 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9308    4.5729   -9.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4947    4.3996  -11.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7297    4.3755  -11.9201 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2937    4.2021  -13.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5287    4.1780  -14.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0927    4.0047  -15.7354 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3277    3.9806  -16.6382 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8916    3.8072  -18.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1267    3.7831  -18.9972 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0137    4.8812   -4.4354 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5934    1.3665    1.3255 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3804    1.5447    2.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0630    1.0650    3.4727 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6549    2.3400    2.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2767    2.5185    3.6718 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3210    3.3171    4.5605 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9967    3.6107    5.9014 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0409    4.4093    6.7901 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7167    4.7029    8.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7609    5.5015    9.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4366    5.7951   10.3606 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4809    6.5937   11.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1566    6.8873   12.5902 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2009    7.6859   13.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8766    7.9794   14.8198 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9208    8.7781   15.7085 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5157    1.2155    4.2665 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6666    0.6024    3.9484 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9327   -0.7993    4.4336 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3039   -1.2599    3.9350 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5741   -2.6830    4.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9453   -3.1436    3.9290 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2154   -4.5667    4.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5866   -5.0273    3.9230 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8568   -6.4504    4.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2279   -6.9110    3.9170 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4981   -8.3342    4.4096 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8693   -8.7948    3.9110 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1395  -10.2179    4.4036 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4893    1.1743    3.2731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5306    0.3749    1.6844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0387    0.9243    1.8103 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0576   -0.1581    1.1920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3927    1.1696    3.3617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1629    2.1989    1.0685 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0591   -5.4733   -3.3312 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3320   -5.7253   -2.9876 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9003   -7.1097   -3.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3581   -7.1259   -2.7004 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8974   -8.5564   -2.7630 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3124   -8.5937   -2.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8517  -10.0242   -2.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2666  -10.0616   -1.6638 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8060  -11.4920   -1.7263 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2209  -11.5294   -1.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7603  -12.9598   -1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1752  -12.9972   -0.6271 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7146  -14.4276   -0.6896 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1295  -14.4650   -0.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6688  -15.8954   -0.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0220   -4.8422   -2.5361 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1387   -6.2849   -3.5521 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0933   -3.8441   -5.5167 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3132   -4.0920   -6.5874 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9193   -4.1406   -7.9663 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8253   -4.4365   -8.9941 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4162   -4.3627  -10.4035 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2991   -4.5350  -11.4346 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8900   -4.4612  -12.8439 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7728   -4.6335  -13.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3637   -4.5598  -15.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2466   -4.7320  -16.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8375   -4.6583  -17.7248 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7203   -4.8305  -18.7559 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3113   -4.7568  -20.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1941   -4.9290  -21.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7850   -4.8553  -22.6057 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1233   -4.2759   -6.4412 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2990   -5.7453   -8.7662 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
  8 14  1  0
 12 11  1  0
 11 10  1  0
 10  9  1  0
  4  3  1  0
  3  2  1  0
  2  1  1  0
  6 15  1  0
 15 16  1  0
 12 17  1  0
  9 18  1  0
  2 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 20 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 36 50  2  0
 51 52  1  0
 52 53  2  0
 52 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
 75 76  1  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
 80 68  2  0
 55 67  1  0
 22 35  1  0
 81 82  1  0
 82 83  1  0
 82 84  1  0
 82 85  2  0
 10 86  1  0
 86 87  1  0
 87 88  1  0
 88 89  1  0
 89 90  1  0
 90 91  1  0
 91 92  1  0
 92 93  1  0
 93 94  1  0
 94 95  1  0
 95 96  1  0
 96 97  1  0
 97 98  1  0
 98 99  1  0
 99100  1  0
 87101  2  0
 89102  1  0
 11103  1  0
103104  1  0
104105  1  0
105106  1  0
106107  1  0
107108  1  0
108109  1  0
109110  1  0
110111  1  0
111112  1  0
112113  1  0
113114  1  0
114115  1  0
115116  1  0
116117  1  0
104118  2  0
106119  1  0
  1 81  1  0
  3 51  1  0
M  END
>  <MOL_ID>
marinedrugs-11-00363-s002-mod

>  <DOI>
10.3390/md11020363

$$$$

File : marinedrugs-11-00363-s001.mol

123124  0  0  0  0  0  0  0  0999 V2000
   -2.0472    5.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6347    5.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8366    5.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0434    5.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4558    5.9116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2540    5.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6711    5.6096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5833    5.4360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2528    4.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6653    4.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4634    4.3956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2566    4.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8442    4.9010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0460    4.6920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8373    6.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0405    6.4995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2566    3.3615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0816    3.3615    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.9066    3.3615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0816    2.5365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0816    4.1865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5383    4.4885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4316    5.4107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8441    4.6962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4316    3.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8441    3.2672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4316    2.5528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8441    1.8383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4316    1.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8441    0.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4316   -0.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8441   -1.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4316   -1.7340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8441   -2.4485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4316   -3.1630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8441   -3.8775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4316   -4.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6691    4.6962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6691    3.2672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0816    2.5528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6691    1.8383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0816    1.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6691    0.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0816   -0.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6691   -1.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0816   -1.7340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6691   -2.4485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0816   -3.1630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6691   -3.8775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0816   -4.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6691   -5.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0816   -6.0209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6691   -6.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9066    2.5528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3908    4.7289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8033    4.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6283    4.0144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3908    3.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8033    2.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3908    1.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8033    1.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3908    0.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8033   -0.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3908   -0.9869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8033   -1.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3908   -2.4159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8033   -3.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3908   -3.8448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8033   -4.5593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3908   -5.2737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6283    2.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0408    1.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6283    1.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0408    0.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6283   -0.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0408   -0.9869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6283   -1.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0408   -2.4159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6283   -3.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0408   -3.8448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6283   -4.5593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0408   -5.2737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6283   -5.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5004    1.8678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0161    5.9103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7792    5.9103    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7792    5.0853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6042    5.9103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7792    6.7353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8684    4.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4559    3.6856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8684    2.9711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4559    2.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8684    1.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4559    0.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8684    0.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4559   -0.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8684   -1.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4559   -2.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8684   -2.7447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4559   -3.4591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8684   -4.1736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4559   -4.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8684   -5.6026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3691    3.6856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3691    2.2566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6769    3.5987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2644    2.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6769    2.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2644    1.4553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6769    0.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2644    0.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6769   -0.6881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2644   -1.4026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6769   -2.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2644   -2.8315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6769   -3.5460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2644   -4.2605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6769   -4.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2644   -5.6894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6769   -6.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4394    2.8842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4394    1.4553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
  8 14  1  0
 12 11  1  1
 11 10  1  1
 10  9  1  1
  4  3  1  1
  3  2  1  1
  2  1  1  1
  6 15  1  0
 15 16  1  0
 12 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  2  0
  9 22  1  0
  2 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 24 38  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 40 54  2  0
 55 56  1  0
 56 57  2  0
 56 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
 75 76  1  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
 79 80  1  0
 80 81  1  0
 81 82  1  0
 82 83  1  0
 84 72  2  0
 59 71  1  1
 26 39  1  1
 85 86  1  0
 86 87  1  0
 86 88  1  0
 86 89  2  0
 10 90  1  0
 90 91  1  0
 91 92  1  0
 92 93  1  0
 93 94  1  0
 94 95  1  0
 95 96  1  0
 96 97  1  0
 97 98  1  0
 98 99  1  0
 99100  1  0
100101  1  0
101102  1  0
102103  1  0
103104  1  0
 91105  2  0
 93106  1  1
 11107  1  0
107108  1  0
108109  1  0
109110  1  0
110111  1  0
111112  1  0
112113  1  0
113114  1  0
114115  1  0
115116  1  0
116117  1  0
117118  1  0
118119  1  0
119120  1  0
120121  1  0
108122  2  0
110123  1  1
  1 85  1  0
  3 55  1  0
M  END
>  <MOL_ID>
marinedrugs-11-00363-s001

>  <DOI>
10.3390/md11020363

$$$$

File : marinedrugs-11-00363-s001-mod.mol

123124  0  0  0  0  0  0  0  0999 V2000
    0.1166    0.1585    0.4288 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3760    1.0266    0.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3545    0.5934    1.4418 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6643   -0.8970    1.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4473   -1.6440    1.3346 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5128   -1.3150    0.3047 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3004   -1.1162    0.0179 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7340   -2.4621   -0.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9706   -3.9888   -1.7331 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5789   -4.1174   -3.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5041   -3.7969   -4.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9483   -2.3953   -3.9108 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4262   -2.3351   -2.5820 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3968   -2.5798   -1.5621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7328   -2.1920    0.4468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3823   -3.5581    0.2168 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9057   -2.1111   -4.8458 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5702   -0.6226   -5.3595 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.4329   -0.6910   -6.4970 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0414    0.2648   -4.1246 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.0072   -5.9212 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9267   -4.9519   -1.5757 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0184    2.4208    0.5372 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7164    3.1289   -0.5624 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3358    4.5821   -0.4418 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0426    5.1495   -1.8321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4635    6.5873   -1.6997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8744    7.1122   -3.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3805    8.5500   -2.9446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7914    9.0748   -4.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2975   10.5126   -4.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7084   11.0374   -5.5666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2145   12.4752   -5.4342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6255   13.0000   -6.8114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1316   14.4378   -6.6790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5425   14.9626   -8.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0486   16.4004   -7.9239 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7497    2.6013   -1.6488 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2577    5.1354   -2.6268 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1163    4.9916   -3.9538 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3328    4.9678   -4.8430 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8967    4.7945   -6.2993 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1318    4.7704   -7.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6957    4.5970   -8.6583 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9308    4.5729   -9.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4947    4.3996  -11.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7297    4.3755  -11.9201 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2937    4.2021  -13.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5287    4.1780  -14.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0927    4.0047  -15.7354 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3277    3.9806  -16.6382 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8916    3.8072  -18.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1267    3.7831  -18.9972 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0137    4.8812   -4.4354 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5934    1.3665    1.3255 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3804    1.5447    2.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0630    1.0650    3.4727 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6549    2.3400    2.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2767    2.5185    3.6718 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3210    3.3171    4.5605 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9967    3.6107    5.9014 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0409    4.4093    6.7901 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7167    4.7029    8.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7609    5.5015    9.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4366    5.7951   10.3606 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4809    6.5937   11.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1566    6.8873   12.5902 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2009    7.6859   13.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8766    7.9794   14.8198 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9208    8.7781   15.7085 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5157    1.2155    4.2665 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6666    0.6024    3.9484 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9327   -0.7993    4.4336 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3039   -1.2599    3.9350 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5741   -2.6830    4.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9453   -3.1436    3.9290 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2154   -4.5667    4.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5866   -5.0273    3.9230 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8568   -6.4504    4.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2279   -6.9110    3.9170 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4981   -8.3342    4.4096 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8693   -8.7948    3.9110 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1395  -10.2179    4.4036 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4893    1.1743    3.2731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5306    0.3749    1.6844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0387    0.9243    1.8103 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0576   -0.1581    1.1920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3927    1.1696    3.3617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1629    2.1989    1.0685 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0591   -5.4733   -3.3312 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3320   -5.7253   -2.9876 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9003   -7.1097   -3.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3581   -7.1259   -2.7004 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8974   -8.5564   -2.7630 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3124   -8.5937   -2.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8517  -10.0242   -2.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2666  -10.0616   -1.6638 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8060  -11.4920   -1.7263 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2209  -11.5294   -1.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7603  -12.9598   -1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1752  -12.9972   -0.6271 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7146  -14.4276   -0.6896 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1295  -14.4650   -0.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6688  -15.8954   -0.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0220   -4.8422   -2.5361 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1387   -6.2849   -3.5521 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0933   -3.8441   -5.5167 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3132   -4.0920   -6.5874 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9193   -4.1406   -7.9663 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8253   -4.4365   -8.9941 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4162   -4.3627  -10.4035 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2991   -4.5350  -11.4346 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8900   -4.4612  -12.8439 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7728   -4.6335  -13.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3637   -4.5598  -15.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2466   -4.7320  -16.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8375   -4.6583  -17.7248 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7203   -4.8305  -18.7559 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3113   -4.7568  -20.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1941   -4.9290  -21.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7850   -4.8553  -22.6057 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1233   -4.2759   -6.4412 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2990   -5.7453   -8.7662 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
  8 14  1  0
 12 11  1  0
 11 10  1  0
 10  9  1  0
  4  3  1  0
  3  2  1  0
  2  1  1  0
  6 15  1  0
 15 16  1  0
 12 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  2  0
  9 22  1  0
  2 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 24 38  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 40 54  2  0
 55 56  1  0
 56 57  2  0
 56 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
 75 76  1  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
 79 80  1  0
 80 81  1  0
 81 82  1  0
 82 83  1  0
 84 72  2  0
 59 71  1  0
 26 39  1  0
 85 86  1  0
 86 87  1  0
 86 88  1  0
 86 89  2  0
 10 90  1  0
 90 91  1  0
 91 92  1  0
 92 93  1  0
 93 94  1  0
 94 95  1  0
 95 96  1  0
 96 97  1  0
 97 98  1  0
 98 99  1  0
 99100  1  0
100101  1  0
101102  1  0
102103  1  0
103104  1  0
 91105  2  0
 93106  1  0
 11107  1  0
107108  1  0
108109  1  0
109110  1  0
110111  1  0
111112  1  0
112113  1  0
113114  1  0
114115  1  0
115116  1  0
116117  1  0
117118  1  0
118119  1  0
119120  1  0
120121  1  0
108122  2  0
110123  1  0
  1 85  1  0
  3 55  1  0
M  END
>  <MOL_ID>
marinedrugs-11-00363-s001-mod

>  <DOI>
10.3390/md11020363

$$$$

File : marinedrugs-11-00350-s005.mol

 25 26  0  0  0  0  0  0  0  0999 V2000
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  8  9  2  0
  9 10  1  0
 10  5  1  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  6 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 14 19  1  0
 11 20  1  0
 13 21  1  0
 12 22  1  0
  2 23  1  0
  3 24  1  0
 17 25  1  0
M  END
>  <MOL_ID>
marinedrugs-11-00350-s005

>  <DOI>
10.3390/md11020350

$$$$

File : marinedrugs-11-00350-s005-mod.mol

 25 26  0  0  0  0  0  0  0  0999 V2000
    0.1566    0.9378   -0.5960 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1947   -0.2971    0.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3674   -0.7266    0.6450 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4923    0.0830    0.6264 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4472    1.3150   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2821    1.7409   -0.6111 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0880   -0.4959    1.4598 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.9552    3.5512   -2.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1521    2.3549   -1.4397 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6707    2.1945   -0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3971    3.7008   -3.4086 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0387    2.6452   -4.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2331    1.4474   -3.3781 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7895    1.3045   -2.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2384    3.0837   -1.2938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0633    3.2962   -1.8439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2125    4.5478   -2.5172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2424    4.4036   -3.6394 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0558   -0.3296   -1.1613 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.2033    4.8774   -4.0628 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1042    0.0095   -4.2439 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.4735    2.7877   -5.3293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9117   -1.0877    0.0470 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4095   -1.9379    1.2622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6875    5.6087   -1.5223 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  8  9  2  0
  9 10  1  0
 10  5  1  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  6 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 14 19  1  0
 11 20  1  0
 13 21  1  0
 12 22  1  0
  2 23  1  0
  3 24  1  0
 17 25  1  0
M  END
>  <MOL_ID>
marinedrugs-11-00350-s005-mod

>  <DOI>
10.3390/md11020350

$$$$

File : marinedrugs-11-00350-s004.mol

 24 25  0  0  0  0  0  0  0  0999 V2000
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  8  9  2  0
  9 10  1  0
 10  5  1  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  6 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 14 19  1  0
 11 20  1  0
 13 21  1  0
 12 22  1  0
  2 23  1  0
  3 24  1  0
M  END
>  <MOL_ID>
marinedrugs-11-00350-s004

>  <DOI>
10.3390/md11020350

$$$$

File : marinedrugs-11-00350-s004-mod.mol

 24 25  0  0  0  0  0  0  0  0999 V2000
    0.1558    0.9389   -0.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1947   -0.2971    0.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3682   -0.7277    0.6427 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4930    0.0818    0.6241 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4472    1.3150   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2814    1.7421   -0.6088 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0898   -0.4986    1.4543 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.9504    3.5494   -2.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1521    2.3549   -1.4397 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6707    2.1945   -0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3922    3.6989   -3.4105 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0387    2.6452   -4.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2380    1.4493   -3.3762 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7944    1.3063   -2.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2367    3.0861   -1.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0657    3.2997   -1.8369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2157    4.5525   -2.5077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6409    4.6725   -3.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0673   -0.3252   -1.1568 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.1936    4.8737   -4.0665 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1158    0.0139   -4.2394 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.4735    2.7877   -5.3293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9117   -1.0876    0.0470 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4111   -1.9402    1.2576 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  8  9  2  0
  9 10  1  0
 10  5  1  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  6 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 14 19  1  0
 11 20  1  0
 13 21  1  0
 12 22  1  0
  2 23  1  0
  3 24  1  0
M  END
>  <MOL_ID>
marinedrugs-11-00350-s004-mod

>  <DOI>
10.3390/md11020350

$$$$

File : marinedrugs-11-00350-s003.mol

 21 22  0  0  0  0  0  0  0  0999 V2000
   -2.1463    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1463    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4319   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7174    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7174    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4319    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0029    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7174    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7174    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4319   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1463    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1463    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4319    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8608    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8608   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4319   -1.2375    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7174   -0.8250    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7174   -0.8250    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4319   -1.2375    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8608    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8608   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  5  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  9  1  0
 12 14  1  0
 11 15  1  0
 10 16  1  0
  8 17  1  0
  4 18  1  0
  3 19  1  0
  1 20  1  0
  2 21  1  0
  7  9  1  0
M  END
>  <MOL_ID>
marinedrugs-11-00350-s003

>  <DOI>
10.3390/md11020350

$$$$

File : marinedrugs-11-00350-s003-mod.mol

 21 22  0  0  0  0  0  0  0  0999 V2000
   -0.0168    1.3872    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2134   -0.6777   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4005    0.0340   -0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3805    1.4169   -0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1750    2.0938    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6755    2.1876   -0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7526    3.1281    2.2982 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2459    2.2245    1.3746 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2733    3.1650    3.5801 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2909    2.2952    3.9396 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7861    1.3863    3.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2609    1.3547    1.7279 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7849    0.5313    3.3579 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8043    2.3301    5.1986 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5970    4.4020    4.8404 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.3697    4.3204    1.8065 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.0524   -0.8860   -0.0414 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.2441   -2.5685   -0.0230 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2031    2.0523    0.0189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1656   -0.7015    0.0099 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  5  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  9  1  0
 12 14  1  0
 11 15  1  0
 10 16  1  0
  8 17  1  0
  4 18  1  0
  3 19  1  0
  1 20  1  0
  2 21  1  0
  7  9  1  0
M  END
>  <MOL_ID>
marinedrugs-11-00350-s003-mod

>  <DOI>
10.3390/md11020350

$$$$

File : marinedrugs-11-00350-s002.mol

 23 24  0  0  0  0  0  0  0  0999 V2000
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  8  1  0
  8  5  1  0
  9 10  2  0
 10 11  1  0
 11  7  1  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 14 16  1  0
 13 17  1  0
 12 18  1  0
  9 19  1  0
  4 20  1  0
  3 21  1  0
  1 22  1  0
  2 23  1  0
M  END
>  <MOL_ID>
marinedrugs-11-00350-s002

>  <DOI>
10.3390/md11020350

$$$$

File : marinedrugs-11-00350-s002-mod.mol

 23 24  0  0  0  0  0  0  0  0999 V2000
   -0.0168    1.3872    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2134   -0.6777   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4005    0.0340   -0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3805    1.4169   -0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1750    2.0938    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3959    3.5889   -0.0093 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6755    2.1876   -0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1169    6.8549   -0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1517    5.8644   -0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5624    4.4144   -0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7442    8.1879    0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    8.5313    0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4312    7.5339    0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8109    6.2015    0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1124    7.8664    0.0370 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0328    9.8405    0.0314 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0663    9.5398    0.0017 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.9492    6.3874   -0.0180 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.0524   -0.8860   -0.0414 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.2441   -2.5685   -0.0230 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2031    2.0523    0.0189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1656   -0.7015    0.0099 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  8  1  0
  8  5  1  0
  9 10  2  0
 10 11  1  0
 11  7  1  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 14 16  1  0
 13 17  1  0
 12 18  1  0
  9 19  1  0
  4 20  1  0
  3 21  1  0
  1 22  1  0
  2 23  1  0
M  END
>  <MOL_ID>
marinedrugs-11-00350-s002-mod

>  <DOI>
10.3390/md11020350

$$$$

File : marinedrugs-11-00350-s001.mol

 31 33  0  0  0  0  0  0  0  0999 V2000
   -2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  8  2  0
  8  9  1  0
  9  5  1  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 12 14  1  0
 15 16  2  0
 16 17  1  0
 17 13  1  0
 15 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
  6 22  1  0
  1 23  1  0
  2 24  1  0
  3 25  1  0
 10 26  1  0
 11 27  1  0
 18 28  1  0
 19 29  1  0
 20 30  1  0
 21 31  1  0
M  END
>  <MOL_ID>
marinedrugs-11-00350-s001

>  <DOI>
10.3390/md11020350

$$$$

File : marinedrugs-11-00350-s001-mod.mol

 31 33  0  0  0  0  0  0  0  0999 V2000
    0.9089   -0.5877   -1.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6491   -1.7500   -1.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9865   -1.6760   -0.6800 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5729   -0.4413   -0.4548 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8298    0.7152   -0.6045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5008    0.6430   -0.9799 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7717    1.8730   -2.4868 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9570    2.6288   -1.6646 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4696    2.0572   -0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2214    2.3970   -3.6884 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8512    3.6842   -4.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0340    4.4372   -3.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5888    3.9081   -2.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5286    6.1876   -3.7423 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.6736    7.0292   -1.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5238    5.7801   -0.4417 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7001    4.7275   -1.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4310    7.9985   -0.3766 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0398    7.7121    0.8411 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8866    6.4577    1.4112 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1286    5.4943    0.7690 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4901    2.2282   -1.1835 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9066   -0.6827   -1.7264 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.0694   -2.9602   -1.2788 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7165   -2.8141   -0.5321 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0232    1.6545   -4.4979 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2904    4.2028   -5.2428 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    9.2275   -0.9400 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7843    8.6604    1.4705 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7117    6.0639    3.0665 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.9199    3.7837    1.5477 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  8  2  0
  8  9  1  0
  9  5  1  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 12 14  1  0
 15 16  2  0
 16 17  1  0
 17 13  1  0
 15 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
  6 22  1  0
  1 23  1  0
  2 24  1  0
  3 25  1  0
 10 26  1  0
 11 27  1  0
 18 28  1  0
 19 29  1  0
 20 30  1  0
 21 31  1  0
M  END
>  <MOL_ID>
marinedrugs-11-00350-s001-mod

>  <DOI>
10.3390/md11020350

$$$$

File : marinedrugs-11-00316-s001.mol

 22 25  0  0  0  0  0  0  0  0999 V2000
   -1.7862    0.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.6881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.6881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.6881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.3744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.7869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.3744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8582   -1.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1437   -1.8975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    2.6119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.3744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.5131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2707   -2.6119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.5131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  5  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  2  0
 15 16  1  0
 13 17  2  0
  5 18  1  1
  6 19  1  1
  3 20  1  0
 15 21  2  0
  3 15  1  1
  7 16  1  1
  4 22  1  6
M  END
>  <MOL_ID>
marinedrugs-11-00316-s001

>  <DOI>
10.3390/md11020316

$$$$

File : marinedrugs-11-00316-s001-mod.mol

 22 25  0  0  0  0  0  0  0  0999 V2000
   -0.0155    1.2955    0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2040   -0.8723   -0.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5239   -0.0730   -0.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3156    1.2163    0.6972 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2776    2.0834    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4583   -1.0005    0.6986 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6243   -0.2844    1.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7439    1.0286    1.3574 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6322    1.8856    0.9027 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9727    1.7121    1.9037 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2178    2.8830    1.1134 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1769    3.7049    0.8730 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8638    3.1944    0.6927 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3521   -1.7488    1.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5782   -1.5734    1.7066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3653    4.9050    0.8098 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7708    0.8321    2.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1078    3.3108    0.7128 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1137   -1.7768   -1.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5032   -2.4930    1.6009 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8647    0.1154   -1.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  5  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  2  0
 15 16  1  0
 13 17  2  0
  5 18  1  0
  6 19  1  0
  3 20  1  0
 15 21  2  0
  3 15  1  0
  7 16  1  0
  4 22  1  0
M  END
>  <MOL_ID>
marinedrugs-11-00316-s001-mod

>  <DOI>
10.3390/md11020316

$$$$

File : marinedrugs-11-00300-s001.mol

 65 71  0  0  0  0  0  0  0  0999 V2000
   -9.2881   -0.0010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -0.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    0.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -0.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -0.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    0.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -1.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.4115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.4135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    1.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    0.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4467   -0.7154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    1.2365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    0.8240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.8260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.2385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.8260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5009    0.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5009    0.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.4115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.2385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.8240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.6510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.2365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.6510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.0635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.2385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.6510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.4135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.0635    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7148    0.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2725   -0.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7148   -2.0629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2870    2.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  1  1  0
  4  5  1  0
  5  6  1  0
  6  2  1  0
  4  7  1  0
  7  8  1  0
 10  5  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15  9  1  0
 16 12  1  0
 17 18  2  0
 18 16  1  0
 19 20  1  0
 20 17  1  0
  2 21  1  1
  3 22  2  0
  5 23  1  6
  9 10  1  6
  9  8  1  1
 12 24  1  6
  8 25  1  6
 16 26  1  1
 20 27  1  6
 20 29  1  0
 29 30  1  0
 30 28  1  1
 28 19  1  6
 28 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 28  1  0
 33 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 34  1  0
 37 40  1  0
 40 41  1  0
 42 38  2  0
 41 43  1  0
 43 44  1  0
 44 45  1  0
 34 46  1  6
 33 47  1  1
 39 48  1  6
 37 49  1  6
 40 50  1  6
 44 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 45  1  0
 44 55  1  1
 52 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 52 60  1  1
 56 61  1  1
 45 62  1  6
  2 63  1  6
 43 64  1  1
 14 65  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  1  62
M  SBL   1  1  68
M  SMT   1 Me
M  SBV   1 68  -10.6419    7.5290
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  1  63
M  SBL   2  1  69
M  SMT   2 Me
M  SBV   2 69  -10.3398    6.4004
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  1  64
M  SBL   3  1  70
M  SMT   3 Me
M  SBV   3 70   -9.9275    6.2904
M  STY  1   4 SUP
M  SLB  1   4   4
M  SAL   4  1  65
M  SBL   4  1  71
M  SMT   4 Me
M  SBV   4 71   -9.9266    7.9417
M  END
>  <MOL_ID>
marinedrugs-11-00300-s001

>  <DOI>
10.3390/md11020300

$$$$

File : marinedrugs-11-00300-s001-mod.mol

 65 71  0  0  0  0  0  0  0  0999 V2000
   -2.9418    0.6402    1.5645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8157   -1.6683    1.6176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6945   -0.6746    1.4550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8281   -5.2908    2.9161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3886   -3.9959    2.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2432   -3.0142    2.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9717   -6.2909    3.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6702   -6.5207    1.7681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1622   -5.1771    1.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0514   -4.2863    1.0901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1100   -4.6163    2.1341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7793   -3.4641    1.6070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6893   -3.9167    0.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9236   -4.8222   -0.4632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8028   -5.3845   -0.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6198   -2.8090    2.7049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9115   -2.8823    5.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7230   -2.3897    3.8412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3663   -3.6172    6.7394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0147   -2.4630    6.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7366   -1.1907    2.6004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5730   -1.0613    1.2260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0980   -3.5527    3.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0442   -2.7518    1.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7832   -7.3979    1.9522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3320   -1.5798    2.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2668   -1.7563    5.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2425   -3.3822    8.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8547   -1.8171    7.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5697   -2.6946    8.5404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0997   -4.7018    8.9014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7553   -5.3455    8.5429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6314   -4.3519    8.8507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8725   -3.0599    8.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1460   -2.5183    8.4222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3751   -4.9174    8.4735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2456   -4.1093    8.8223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4342   -2.7348    8.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7717   -2.0512    8.4166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1481   -3.9915   10.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0912   -3.1741   10.7146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4724   -2.1551    7.5422 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1214   -2.9503   12.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4218   -2.2419   12.6127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6161   -3.0946   12.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8536   -3.2737    6.9951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6241   -4.1310    9.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8659   -0.9125    7.5584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3357   -4.5616    8.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0466   -5.2965   10.9179 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4623   -2.0565   14.0291 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6298   -1.3786   14.4966 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8731   -2.1949   14.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9119   -2.4072   12.6179 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4676   -1.2719   12.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5525   -1.2187   16.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3431   -0.3480   16.3710 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4686    0.9979   15.6504 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5856    0.7517   14.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7115   -0.0897   13.8859 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4439   -2.1989   16.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5228   -4.4762   12.8272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5406   -1.8425    0.2815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -2.0853   12.6394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4774   -5.0879   -1.8393 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  1  1  0
  4  5  1  0
  5  6  1  0
  6  2  1  0
  4  7  1  0
  7  8  1  0
 10  5  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15  9  1  0
 16 12  1  0
 17 18  2  0
 18 16  1  0
 19 20  1  0
 20 17  1  0
  2 21  1  0
  3 22  2  0
  5 23  1  0
  9 10  1  0
  9  8  1  0
 12 24  1  0
  8 25  1  0
 16 26  1  0
 20 27  1  0
 20 29  1  0
 29 30  1  0
 30 28  1  0
 28 19  1  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 28  1  0
 33 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 34  1  0
 37 40  1  0
 40 41  1  0
 42 38  2  0
 41 43  1  0
 43 44  1  0
 44 45  1  0
 34 46  1  0
 33 47  1  0
 39 48  1  0
 37 49  1  0
 40 50  1  0
 44 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 45  1  0
 44 55  1  0
 52 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 52 60  1  0
 56 61  1  0
 45 62  1  0
  2 63  1  0
 43 64  1  0
 14 65  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  1  62
M  SBL   1  1  68
M  SMT   1 Me
M  SBV   1 68  -10.6419    7.5290
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  1  63
M  SBL   2  1  69
M  SMT   2 Me
M  SBV   2 69  -10.3398    6.4004
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  1  64
M  SBL   3  1  70
M  SMT   3 Me
M  SBV   3 70   -9.9275    6.2904
M  STY  1   4 SUP
M  SLB  1   4   4
M  SAL   4  1  65
M  SBL   4  1  71
M  SMT   4 Me
M  SBV   4 71   -9.9266    7.9417
M  END
>  <MOL_ID>
marinedrugs-11-00300-s001-mod

>  <DOI>
10.3390/md11020300

$$$$

File : marinedrugs-11-00274-s008.mol

 21 25  0  0  0  0  0  0  0  0999 V2000
   -2.8574    0.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8574   -0.6703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1429   -1.0828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4285   -0.6703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4285    0.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1429    0.5672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7140   -1.0828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0005   -0.6703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0005    0.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7140    0.5672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7149    0.5672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7149    1.3922    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0005    1.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7140    1.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7149   -1.0828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4294   -0.6703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4294    0.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4517   -1.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4558   -1.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1429    0.5672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8574    0.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 10  2  0
  8 15  2  0
 15 16  1  0
 16 17  2  0
 17 11  1  0
  7 18  1  0
 15 19  1  0
 18 19  2  0
 17 20  1  0
 20 21  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  20  21
M  SBL   1  1  24
M  SMT   1 OMe
M  SBV   1 24   -6.6682    5.3522
M  END
>  <MOL_ID>
marinedrugs-11-00274-s008

>  <DOI>
10.3390/md11020274

$$$$

File : marinedrugs-11-00274-s008-mod.mol

 21 25  0  0  0  0  0  0  0  0999 V2000
   -0.0167    1.3812    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2012   -0.6860   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4018    0.0100   -0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3849    1.4202   -0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1637    2.0922    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6103   -0.6888   -0.0374 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7632    0.0343   -0.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8487    1.4148   -0.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6530    2.1706   -0.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1172    2.0350   -0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1599    3.3674   -0.0248 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0612    4.0949   -0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7812    3.5471   -0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8822   -0.7852   -0.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.1640   -0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2579    1.1993   -0.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700   -2.0103   -0.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3203   -2.1320   -0.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4952    1.7636   -0.0540 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6137    0.8743   -0.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 10  2  0
  8 15  2  0
 15 16  1  0
 16 17  2  0
 17 11  1  0
  7 18  1  0
 15 19  1  0
 18 19  2  0
 17 20  1  0
 20 21  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  20  21
M  SBL   1  1  24
M  SMT   1 OMe
M  SBV   1 24   -6.6682    5.3522
M  END
>  <MOL_ID>
marinedrugs-11-00274-s008-mod

>  <DOI>
10.3390/md11020274

$$$$

File : marinedrugs-11-00274-s007.mol

 23 26  0  0  0  0  0  0  0  0999 V2000
   -2.8574    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8574   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1429   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4285   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4285    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1429    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7140   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0005   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0005    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7140    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7149    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7149    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0005    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7140    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7149   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4294   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4294    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1429    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8574    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 10  2  0
  8 15  2  0
 15 16  1  0
 16 17  2  0
 17 11  1  0
 15 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 17 22  1  0
 22 23  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  18  19  20  21
M  SBL   1  1  21
M  SMT   1 CO2Me
M  SBV   1 21   -7.5886    3.6506
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  22  23
M  SBL   2  1  25
M  SMT   2 OMe
M  SBV   2 25   -6.8744    4.8881
M  END
>  <MOL_ID>
marinedrugs-11-00274-s007

>  <DOI>
10.3390/md11020274

$$$$

File : marinedrugs-11-00274-s007-mod.mol

 23 26  0  0  0  0  0  0  0  0999 V2000
   -0.0168    1.3818   -0.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0020   -0.0036   -0.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1990   -0.6895   -0.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4014    0.0078   -0.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3806    1.4134   -0.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1652    2.0926   -0.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6062   -0.6775   -0.0735 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8156   -0.0191   -0.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8618    1.3863   -0.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6620    2.1379   -0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0986    2.0690   -0.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1123    3.4048   -0.0340 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0053    4.1148   -0.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7494    3.5210   -0.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0210   -0.7317   -0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2487   -0.0409   -0.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2955    1.3185   -0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0053   -2.1997   -0.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9506   -2.7969    0.0376 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1606   -2.8859   -0.1735 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0695   -4.3350   -0.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4969    1.9565   -0.0210 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6670    1.1362   -0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 10  2  0
  8 15  2  0
 15 16  1  0
 16 17  2  0
 17 11  1  0
 15 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 17 22  1  0
 22 23  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  18  19  20  21
M  SBL   1  1  21
M  SMT   1 CO2Me
M  SBV   1 21   -7.5886    3.6506
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  22  23
M  SBL   2  1  25
M  SMT   2 OMe
M  SBV   2 25   -6.8744    4.8881
M  END
>  <MOL_ID>
marinedrugs-11-00274-s007-mod

>  <DOI>
10.3390/md11020274

$$$$

File : marinedrugs-11-00274-s006.mol

 21 24  0  0  0  0  0  0  0  0999 V2000
   -2.5006    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 10  2  0
  8 15  2  0
 15 16  1  0
 16 17  2  0
 17 11  1  0
 18 19  2  0
 19 15  1  0
 20 19  1  0
 17 21  1  0
M  END
>  <MOL_ID>
marinedrugs-11-00274-s006

>  <DOI>
10.3390/md11020274

$$$$

File : marinedrugs-11-00274-s006-mod.mol

 21 24  0  0  0  0  0  0  0  0999 V2000
   -0.0167    1.3816    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1988   -0.6899   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4014    0.0075   -0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3805    1.4133   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1651    2.0924    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6059   -0.6773   -0.0354 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8136   -0.0204   -0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8613    1.3847   -0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6620    2.1371   -0.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0986    2.0667   -0.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1131    3.4019   -0.0382 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0065    4.1131   -0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7504    3.5205   -0.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0215   -0.7354   -0.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2511   -0.0424   -0.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2965    1.3157   -0.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0513   -2.7713   -0.0762 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0064   -2.1531   -0.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0655   -2.6832   -0.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4974    1.9544   -0.0673 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 10  2  0
  8 15  2  0
 15 16  1  0
 16 17  2  0
 17 11  1  0
 18 19  2  0
 19 15  1  0
 20 19  1  0
 17 21  1  0
M  END
>  <MOL_ID>
marinedrugs-11-00274-s006-mod

>  <DOI>
10.3390/md11020274

$$$$

File : marinedrugs-11-00274-s005.mol

 22 25  0  0  0  0  0  0  0  0999 V2000
   -2.5006    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 10  2  0
  8 15  2  0
 15 16  1  0
 16 17  2  0
 17 11  1  0
 18 19  1  0
 19 15  1  0
 20 21  1  0
 21 19  1  0
 17 22  1  0
M  END
>  <MOL_ID>
marinedrugs-11-00274-s005

>  <DOI>
10.3390/md11020274

$$$$

File : marinedrugs-11-00274-s005-mod.mol

 22 25  0  0  0  0  0  0  0  0999 V2000
   -0.0167    1.3809    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1999   -0.6895   -0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4016    0.0082   -0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3810    1.4130   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1660    2.0917    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6073   -0.6788   -0.0345 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8266   -0.0116   -0.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8648    1.3947   -0.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6620    2.1409   -0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0982    2.0833   -0.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1073    3.4215   -0.0360 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9976    4.1247   -0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7435    3.5229   -0.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0164   -0.7136   -0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2335   -0.0404   -0.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2914    1.3354   -0.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2049   -2.7112   -0.6430 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9954   -2.2204   -0.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8543   -4.2036    1.3686 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8748   -2.7348    1.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4951    1.9690   -0.0639 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 10  2  0
  8 15  2  0
 15 16  1  0
 16 17  2  0
 17 11  1  0
 18 19  1  0
 19 15  1  0
 20 21  1  0
 21 19  1  0
 17 22  1  0
M  END
>  <MOL_ID>
marinedrugs-11-00274-s005-mod

>  <DOI>
10.3390/md11020274

$$$$

File : marinedrugs-11-00274-s004.mol

 30 33  0  0  0  0  0  0  0  0999 V2000
   -3.8751    1.5807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8751    0.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1606    0.3432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4461    0.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4461    1.5807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1606    1.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7317    0.3432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0172    0.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0172    1.5807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7317    1.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3027    1.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3027    2.8182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0172    3.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7317    2.8182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3027    0.3432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4117    0.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4117    1.5807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0172   -0.8943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3027   -0.4818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4117   -1.7193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4117   -0.8943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1262   -2.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1262   -2.9568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8407   -1.7193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1262    1.9932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6657   -1.7193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0782   -2.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4907   -3.1483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8647   -3.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8751   -2.6473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 10  2  0
  8 15  1  0
 15 16  2  0
 16 17  1  0
 17 11  1  0
 18 19  1  0
 19 15  1  0
 20 21  1  0
 21 19  1  0
 20 22  1  0
 22 23  2  0
 22 24  1  0
 17 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
M  END
>  <MOL_ID>
marinedrugs-11-00274-s004

>  <DOI>
10.3390/md11020274

$$$$

File : marinedrugs-11-00274-s004-mod.mol

 30 33  0  0  0  0  0  0  0  0999 V2000
   -0.0168    1.3864    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1785   -0.6900   -0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4029    0.0062   -0.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3791    1.4260   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1605    2.1011    0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5552   -0.6707   -0.0341 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7372   -0.0895   -0.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8347    1.3708   -0.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6546    2.1442   -0.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0818    2.0160   -0.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1341    3.3384   -0.0380 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0466    4.0854   -0.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7759    3.5332   -0.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9748   -0.8808   -0.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1788   -0.2743   -0.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3031    1.1830   -0.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0437   -2.7084    0.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8978   -2.3859   -0.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6587   -4.3452   -1.5069 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7336   -2.8822   -1.5009 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5125   -5.0077   -2.6715 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4429   -4.3926   -3.7145 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4355   -6.5127   -2.6778 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4028    1.7055   -0.0664 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2713   -7.0090   -4.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1931   -8.5370   -4.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3931   -9.0777   -3.5656 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9942   -8.9898   -3.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0289   -9.0333   -5.5599 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 10  2  0
  8 15  1  0
 15 16  2  0
 16 17  1  0
 17 11  1  0
 18 19  1  0
 19 15  1  0
 20 21  1  0
 21 19  1  0
 20 22  1  0
 22 23  2  0
 22 24  1  0
 17 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
M  END
>  <MOL_ID>
marinedrugs-11-00274-s004-mod

>  <DOI>
10.3390/md11020274

$$$$

File : marinedrugs-11-00274-s003.mol

 29 32  0  0  0  0  0  0  0  0999 V2000
   -3.8891    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8891    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1747    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4602    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4602    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1747    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7457    0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0313    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0313    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7457    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3168    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3168    2.6812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0313    3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7457    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3168    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3977    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3977    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0313   -1.0312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3168   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3977   -1.8562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3977   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1122   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1122   -3.0937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8266   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1122    1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6516   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0641   -2.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8891   -2.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0641   -1.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 10  2  0
  8 15  1  0
 15 16  2  0
 16 17  1  0
 17 11  1  0
 18 19  1  0
 19 15  1  0
 20 21  1  0
 21 19  1  0
 20 22  1  0
 22 23  2  0
 22 24  1  0
 17 25  2  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 29 26  1  0
M  END
>  <MOL_ID>
marinedrugs-11-00274-s003

>  <DOI>
10.3390/md11020274

$$$$

File : marinedrugs-11-00274-s003-mod.mol

 29 32  0  0  0  0  0  0  0  0999 V2000
   -0.0168    1.3864    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1785   -0.6900   -0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4029    0.0062   -0.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3791    1.4260   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1605    2.1011    0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5552   -0.6707   -0.0341 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7372   -0.0895   -0.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8347    1.3708   -0.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6546    2.1442   -0.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0818    2.0160   -0.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1341    3.3384   -0.0380 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0466    4.0854   -0.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7759    3.5332   -0.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9748   -0.8808   -0.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1788   -0.2743   -0.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3031    1.1830   -0.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0437   -2.7084    0.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8978   -2.3859   -0.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6587   -4.3452   -1.5069 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7336   -2.8822   -1.5009 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5125   -5.0077   -2.6715 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4429   -4.3926   -3.7145 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4355   -6.5127   -2.6778 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4028    1.7055   -0.0664 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2738   -7.0015   -4.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3253   -7.3644   -4.7858 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1636   -7.8533   -6.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9023   -7.0729   -4.7146 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 10  2  0
  8 15  1  0
 15 16  2  0
 16 17  1  0
 17 11  1  0
 18 19  1  0
 19 15  1  0
 20 21  1  0
 21 19  1  0
 20 22  1  0
 22 23  2  0
 22 24  1  0
 17 25  2  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 29 26  1  0
M  END
>  <MOL_ID>
marinedrugs-11-00274-s003-mod

>  <DOI>
10.3390/md11020274

$$$$

File : marinedrugs-11-00274-s002.mol

 29 32  0  0  0  0  0  0  0  0999 V2000
   -3.5724    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.6812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.0312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.8562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.0937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 10  2  0
  8 15  1  0
 15 16  2  0
 16 17  1  0
 17 11  1  0
 18 19  1  0
 19 15  1  0
 20 21  1  0
 21 19  1  0
 20 22  1  0
 22 23  2  0
 22 24  1  0
 17 25  2  0
 26 27  1  0
 27 28  2  0
 28 24  1  0
 27 29  1  0
M  END
>  <MOL_ID>
marinedrugs-11-00274-s002

>  <DOI>
10.3390/md11020274

$$$$

File : marinedrugs-11-00274-s002-mod.mol

 29 32  0  0  0  0  0  0  0  0999 V2000
    0.8564    1.0109    1.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7853   -0.3666    1.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9120   -1.1102    1.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1756   -0.4881    1.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2436    0.9188    1.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0743    1.6539    1.3686 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2788   -1.2215    0.8290 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4928   -0.7109    0.8075 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6841    0.7295    0.9825 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5595    1.5600    1.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9672    1.2998    0.9643 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1045    2.6062    1.1262 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0703    3.4054    1.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7698    2.9285    1.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6737   -1.5623    0.6102 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9113   -1.0279    0.5910 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1290    0.4080    0.7631 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6662   -3.3940    1.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4999   -3.0481    0.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0445   -4.7958   -1.2211 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2134   -3.3514   -1.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7826   -5.2987   -2.4438 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6868   -4.5555   -3.3974 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6088   -6.7845   -2.6260 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2573    0.8651    0.7408 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4123   -8.4055   -3.3355 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -7.7818   -4.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3266   -7.0832   -4.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9092   -7.9616   -5.8593 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 10  2  0
  8 15  1  0
 15 16  2  0
 16 17  1  0
 17 11  1  0
 18 19  1  0
 19 15  1  0
 20 21  1  0
 21 19  1  0
 20 22  1  0
 22 23  2  0
 22 24  1  0
 17 25  2  0
 26 27  1  0
 27 28  2  0
 28 24  1  0
 27 29  1  0
M  END
>  <MOL_ID>
marinedrugs-11-00274-s002-mod

>  <DOI>
10.3390/md11020274

$$$$

File : marinedrugs-11-00213-s003.mol

 32 34  0  0  0  0  0  0  0  0999 V2000
   -0.6347    0.5299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6347   -0.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0798   -0.7076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7943   -0.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7943    0.5299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0798    0.9424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5789   -0.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0638    0.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5789    0.7848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2513   -1.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718   -1.6008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4074   -0.8471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0798    1.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6347    2.1799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3491    1.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3491    0.9424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3491   -0.7076    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.8888    0.1174    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.4923    1.6569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7943    1.3549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1218   -1.2596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5824   -0.8471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1099   -2.2507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6933   -2.8340    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2766   -2.2507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1099   -3.4174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2766   -3.4174    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.0638    3.4174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0638    2.5924    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2388    2.5924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8888    2.5924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0638    1.7674    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  3 10  1  0
 10 11  1  0
 11 12  1  0
 12  4  1  0
  6 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
  2 17  2  0
  8 18  2  0
  6 19  1  0
  5 20  1  0
 12 21  1  6
 12 22  1  1
 11 23  1  4
 23 24  1  0
 24 25  2  0
 24 26  2  0
 24 27  1  0
 15 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  2  0
 29 32  1  0
M  CHG  4  17   1  18   1  27  -1  32  -1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  5  23  24  25  26  27
M  SBL   1  1  25
M  SMT   1 OSO3-
M  SBV   1 25   -6.8534    4.3969
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  5  28  29  30  31  32
M  SBL   2  1  30
M  SMT   2 NHSO3-
M  SBV   2 30   -7.6061    6.6968
M  END
>  <MOL_ID>
marinedrugs-11-00213-s003

>  <DOI>
10.3390/md11010213

$$$$

File : marinedrugs-11-00213-s003-mod.mol

 32 34  0  0  0  0  0  0  0  0999 V2000
   -0.0167    1.3799    0.0096 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1032   -0.5862    0.5733 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1756    0.0951    1.2982 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2075    1.5994    1.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2597    2.0890    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0216   -0.0771    2.7483 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9521    1.1667    3.3251 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7879    2.1532    2.3839 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4970   -2.0063    0.5394 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0292   -1.9748    0.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4744   -0.5822    0.8299 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9226    1.8972   -1.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0776    2.4694   -2.3972 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5200    2.3836   -3.6659 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5831    1.8454   -3.9035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9654   -0.7082   -0.5148 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.0325    1.3845    4.6077 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.0728    3.1521    0.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2243    1.9177    0.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0705    0.1643   -0.2329 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3883   -0.7152    1.9204 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6581   -3.0040    1.0930 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9404   -4.2763    0.3068 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2316   -5.3159    1.2817 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7407   -4.5693   -0.4619 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0824   -3.9955   -0.5495 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.7836    2.8947   -4.6723 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3277    2.7892   -6.2328 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3837    3.5278   -7.0571 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6547    3.3848   -6.2555 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3583    1.3749   -6.5717 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  3 10  1  0
 10 11  1  0
 11 12  1  0
 12  4  1  0
  6 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
  2 17  2  0
  8 18  2  0
  6 19  1  0
  5 20  1  0
 12 21  1  0
 12 22  1  0
 11 23  1  4
 23 24  1  0
 24 25  2  0
 24 26  2  0
 24 27  1  0
 15 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  2  0
 29 32  1  0
M  CHG  4  17   1  18   1  27  -1  32  -1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  5  23  24  25  26  27
M  SBL   1  1  25
M  SMT   1 OSO3-
M  SBV   1 25   -6.8534    4.3969
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  5  28  29  30  31  32
M  SBL   2  1  30
M  SMT   2 NHSO3-
M  SBV   2 30   -7.6061    6.6968
M  END
>  <MOL_ID>
marinedrugs-11-00213-s003-mod

>  <DOI>
10.3390/md11010213

$$$$

File : marinedrugs-11-00194-s001.mol

 33 35  0  0  1  0  0  0  0  0108 V2000
   13.0902   -4.7426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7552   -5.8945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0418   -5.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3207   -5.8945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6557   -4.7426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3691   -5.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4724   -5.2295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9779   -4.7426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6429   -5.8945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9295   -5.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2082   -5.8945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5434   -4.7426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2566   -5.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3601   -5.2295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0984   -4.7426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7634   -5.8945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0500   -5.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3288   -5.8945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6638   -4.7426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3771   -5.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4806   -5.2295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4707   -5.5503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3188   -6.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4209   -6.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7133   -3.7949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9216   -3.9279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0421   -3.9279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7149   -6.7086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0889   -3.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7068   -6.7086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9766   -3.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0970   -3.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5944   -6.7086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
  7  9  1  0  0  0  0
 11 14  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
 14 16  1  0  0  0  0
 18 21  1  0  0  0  0
  2 22  1  0  0  0  0
 22 23  1  6  0  0  0
 21 24  1  6  0  0  0
  6 25  1  0  0  0  0
 13 26  1  0  0  0  0
 20 27  1  0  0  0  0
  1  2  1  1  0  0  0
  3  2  1  1  0  0  0
  8  9  1  1  0  0  0
 10  9  1  1  0  0  0
  4  3  1  1  0  0  0
 11 10  1  1  0  0  0
 15 16  1  1  0  0  0
 17 16  1  1  0  0  0
 18 17  1  1  0  0  0
 17 28  1  0  0  0  0
  1 29  1  0  0  0  0
  3 30  1  0  0  0  0
  8 31  1  0  0  0  0
 15 32  1  0  0  0  0
 10 33  1  0  0  0  0
A   23
R
A   24
R
A   28
OSO3-
M  ZZJ  28
M  ZZJ  28   ACD/Labs07081410522D
M  ZZJ  28
M  ZZJ  28   5  4  0  0  0  0  0  0  0  0  2 V2000
M  ZZJ  28     5.8450   -1.4046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
M  ZZJ  28     5.1800   -2.5565    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
M  ZZJ  28     6.3318   -3.2215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
M  ZZJ  28     4.0281   -1.8915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
M  ZZJ  28     4.5150   -3.7083    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
M  ZZJ  28   1  2  1  0  0  0  0
M  ZZJ  28   2  3  2  0  0  0  0
M  ZZJ  28   2  4  2  0  0  0  0
M  ZZJ  28   2  5  1  0  0  0  0
M  ZZJ  28 M  CHG  1   5  -1
M  ZZJ  28 M  END
A   29
OSO3-
M  ZZJ  29
M  ZZJ  29   ACD/Labs07081410522D
M  ZZJ  29
M  ZZJ  29   5  4  0  0  0  0  0  0  0  0  2 V2000
M  ZZJ  29    -6.7810    1.8915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
M  ZZJ  29    -5.6291    2.5565    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
M  ZZJ  29    -6.2941    3.7083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
M  ZZJ  29    -4.9641    1.4046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
M  ZZJ  29    -4.4774    3.2215    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
M  ZZJ  29   1  2  1  0  0  0  0
M  ZZJ  29   2  3  2  0  0  0  0
M  ZZJ  29   2  4  2  0  0  0  0
M  ZZJ  29   2  5  1  0  0  0  0
M  ZZJ  29 M  CHG  1   5  -1
M  ZZJ  29 M  END
A   30
OSO3-
M  ZZJ  30
M  ZZJ  30   ACD/Labs07081410522D
M  ZZJ  30
M  ZZJ  30   5  4  0  0  0  0  0  0  0  0  2 V2000
M  ZZJ  30    -4.1631   -1.4046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
M  ZZJ  30    -4.8281   -2.5565    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
M  ZZJ  30    -3.6764   -3.2215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
M  ZZJ  30    -5.9799   -1.8915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
M  ZZJ  30    -5.4931   -3.7083    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
M  ZZJ  30   1  2  1  0  0  0  0
M  ZZJ  30   2  3  2  0  0  0  0
M  ZZJ  30   2  4  2  0  0  0  0
M  ZZJ  30   2  5  1  0  0  0  0
M  ZZJ  30 M  CHG  1   5  -1
M  ZZJ  30 M  END
A   31
OSO3-
M  ZZJ  31
M  ZZJ  31   ACD/Labs07081410522D
M  ZZJ  31
M  ZZJ  31   5  4  0  0  0  0  0  0  0  0  2 V2000
M  ZZJ  31    -1.8932    1.8915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
M  ZZJ  31    -0.7416    2.5565    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
M  ZZJ  31    -1.4066    3.7083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
M  ZZJ  31    -0.0766    1.4046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
M  ZZJ  31     0.4103    3.2215    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
M  ZZJ  31   1  2  1  0  0  0  0
M  ZZJ  31   2  3  2  0  0  0  0
M  ZZJ  31   2  4  2  0  0  0  0
M  ZZJ  31   2  5  1  0  0  0  0
M  ZZJ  31 M  CHG  1   5  -1
M  ZZJ  31 M  END
A   32
OSO3-
M  ZZJ  32
M  ZZJ  32   ACD/Labs07081410522D
M  ZZJ  32
M  ZZJ  32   5  4  0  0  0  0  0  0  0  0  2 V2000
M  ZZJ  32     3.2271    1.8915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
M  ZZJ  32     4.3789    2.5565    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
M  ZZJ  32     3.7140    3.7083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
M  ZZJ  32     5.0439    1.4046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
M  ZZJ  32     5.5308    3.2215    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
M  ZZJ  32   1  2  1  0  0  0  0
M  ZZJ  32   2  3  2  0  0  0  0
M  ZZJ  32   2  4  2  0  0  0  0
M  ZZJ  32   2  5  1  0  0  0  0
M  ZZJ  32 M  CHG  1   5  -1
M  ZZJ  32 M  END
A   33
OSO3-
M  ZZJ  33
M  ZZJ  33   ACD/Labs07081410522D
M  ZZJ  33
M  ZZJ  33   5  4  0  0  0  0  0  0  0  0  2 V2000
M  ZZJ  33     0.7245   -1.4046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
M  ZZJ  33     0.0595   -2.5565    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
M  ZZJ  33     1.2113   -3.2215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
M  ZZJ  33    -1.0922   -1.8915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
M  ZZJ  33    -0.6055   -3.7083    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
M  ZZJ  33   1  2  1  0  0  0  0
M  ZZJ  33   2  3  2  0  0  0  0
M  ZZJ  33   2  4  2  0  0  0  0
M  ZZJ  33   2  5  1  0  0  0  0
M  ZZJ  33 M  CHG  1   5  -1
M  ZZJ  33 M  END
M  ZZE  3  22  23  24  23  28  23
M  END
>  <MOL_ID>
marinedrugs-11-00194-s001

>  <DOI>
10.3390/md11010194

$$$$

File : marinedrugs-11-00194-s001-mod.mol

 33 35  0  0  1  0  0  0  0  0108 V2000
   -0.2513    0.5628   -2.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8787    1.4214   -1.5512 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1644    1.0171   -2.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3390   -0.5004   -2.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2364   -1.1569   -2.8137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0215   -0.9310   -2.1685 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5523   -0.8822   -2.8376 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4744   -2.7921   -4.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8787   -2.2659   -2.6937 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9146   -2.4363   -1.5788 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1908   -1.6859   -1.9675 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6769   -2.1906   -3.2129 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7667   -2.0287   -4.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9035   -0.2921   -2.0974 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6835    1.7491   -3.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0594    0.5233   -2.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5966    0.9982   -0.9467 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5280    1.8525   -0.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1889    2.9554   -1.1032 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6483    2.5759   -2.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3637    1.0589   -0.0219 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5948    2.8000   -1.7979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1248    3.4429   -0.7440 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3425    1.7322    0.7168 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059   -1.5311   -0.7613 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3995   -2.5793   -5.5822 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3010    3.8308   -3.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9244   -0.2133   -0.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5582    1.1760   -2.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0650    1.4265   -3.7555 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4764   -2.5781   -5.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0899    1.2953   -4.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3607   -1.8632   -0.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
  7  9  1  0  0  0  0
 11 14  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
 14 16  1  0  0  0  0
 18 21  1  0  0  0  0
  2 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
  6 25  1  0  0  0  0
 13 26  1  0  0  0  0
 20 27  1  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  0  0  0  0
  4  3  1  0  0  0  0
 11 10  1  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 17 28  1  0  0  0  0
  1 29  1  0  0  0  0
  3 30  1  0  0  0  0
  8 31  1  0  0  0  0
 15 32  1  0  0  0  0
 10 33  1  0  0  0  0
A   23
R
A   24
R
A   28
OSO3-
M  ZZJ  28
M  ZZJ  28   ACD/Labs07081410522D
M  ZZJ  28
M  ZZJ  28   5  4  0  0  0  0  0  0  0  0  2 V2000
M  ZZJ  28     5.8450   -1.4046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
M  ZZJ  28     5.1800   -2.5565    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
M  ZZJ  28     6.3318   -3.2215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
M  ZZJ  28     4.0281   -1.8915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
M  ZZJ  28     4.5150   -3.7083    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
M  ZZJ  28   1  2  1  0  0  0  0
M  ZZJ  28   2  3  2  0  0  0  0
M  ZZJ  28   2  4  2  0  0  0  0
M  ZZJ  28   2  5  1  0  0  0  0
M  ZZJ  28 M  CHG  1   5  -1
M  ZZJ  28 M  END
A   29
OSO3-
M  ZZJ  29
M  ZZJ  29   ACD/Labs07081410522D
M  ZZJ  29
M  ZZJ  29   5  4  0  0  0  0  0  0  0  0  2 V2000
M  ZZJ  29    -6.7810    1.8915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
M  ZZJ  29    -5.6291    2.5565    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
M  ZZJ  29    -6.2941    3.7083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
M  ZZJ  29    -4.9641    1.4046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
M  ZZJ  29    -4.4774    3.2215    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
M  ZZJ  29   1  2  1  0  0  0  0
M  ZZJ  29   2  3  2  0  0  0  0
M  ZZJ  29   2  4  2  0  0  0  0
M  ZZJ  29   2  5  1  0  0  0  0
M  ZZJ  29 M  CHG  1   5  -1
M  ZZJ  29 M  END
A   30
OSO3-
M  ZZJ  30
M  ZZJ  30   ACD/Labs07081410522D
M  ZZJ  30
M  ZZJ  30   5  4  0  0  0  0  0  0  0  0  2 V2000
M  ZZJ  30    -4.1631   -1.4046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
M  ZZJ  30    -4.8281   -2.5565    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
M  ZZJ  30    -3.6764   -3.2215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
M  ZZJ  30    -5.9799   -1.8915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
M  ZZJ  30    -5.4931   -3.7083    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
M  ZZJ  30   1  2  1  0  0  0  0
M  ZZJ  30   2  3  2  0  0  0  0
M  ZZJ  30   2  4  2  0  0  0  0
M  ZZJ  30   2  5  1  0  0  0  0
M  ZZJ  30 M  CHG  1   5  -1
M  ZZJ  30 M  END
A   31
OSO3-
M  ZZJ  31
M  ZZJ  31   ACD/Labs07081410522D
M  ZZJ  31
M  ZZJ  31   5  4  0  0  0  0  0  0  0  0  2 V2000
M  ZZJ  31    -1.8932    1.8915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
M  ZZJ  31    -0.7416    2.5565    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
M  ZZJ  31    -1.4066    3.7083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
M  ZZJ  31    -0.0766    1.4046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
M  ZZJ  31     0.4103    3.2215    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
M  ZZJ  31   1  2  1  0  0  0  0
M  ZZJ  31   2  3  2  0  0  0  0
M  ZZJ  31   2  4  2  0  0  0  0
M  ZZJ  31   2  5  1  0  0  0  0
M  ZZJ  31 M  CHG  1   5  -1
M  ZZJ  31 M  END
A   32
OSO3-
M  ZZJ  32
M  ZZJ  32   ACD/Labs07081410522D
M  ZZJ  32
M  ZZJ  32   5  4  0  0  0  0  0  0  0  0  2 V2000
M  ZZJ  32     3.2271    1.8915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
M  ZZJ  32     4.3789    2.5565    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
M  ZZJ  32     3.7140    3.7083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
M  ZZJ  32     5.0439    1.4046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
M  ZZJ  32     5.5308    3.2215    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
M  ZZJ  32   1  2  1  0  0  0  0
M  ZZJ  32   2  3  2  0  0  0  0
M  ZZJ  32   2  4  2  0  0  0  0
M  ZZJ  32   2  5  1  0  0  0  0
M  ZZJ  32 M  CHG  1   5  -1
M  ZZJ  32 M  END
A   33
OSO3-
M  ZZJ  33
M  ZZJ  33   ACD/Labs07081410522D
M  ZZJ  33
M  ZZJ  33   5  4  0  0  0  0  0  0  0  0  2 V2000
M  ZZJ  33     0.7245   -1.4046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
M  ZZJ  33     0.0595   -2.5565    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
M  ZZJ  33     1.2113   -3.2215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
M  ZZJ  33    -1.0922   -1.8915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
M  ZZJ  33    -0.6055   -3.7083    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
M  ZZJ  33   1  2  1  0  0  0  0
M  ZZJ  33   2  3  2  0  0  0  0
M  ZZJ  33   2  4  2  0  0  0  0
M  ZZJ  33   2  5  1  0  0  0  0
M  ZZJ  33 M  CHG  1   5  -1
M  ZZJ  33 M  END
M  ZZE  3  22  23  24  23  28  23
M  END
>  <MOL_ID>
marinedrugs-11-00194-s001-mod

>  <DOI>
10.3390/md11010194

$$$$

File : marinedrugs-11-00184-s001.mol

119120  0  0  0  0  0  0  0  0999 V2000
   -1.5832    5.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1707    5.2647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3726    5.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4207    5.2647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0082    5.9792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7899    5.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4387    4.9686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8512    4.2541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6493    4.4632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4425    4.2541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0301    4.9686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    4.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4905    5.6685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9675    5.4782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7243    4.5561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3800    4.7638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9675    4.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3800    3.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9675    2.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2050    3.3348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2050    4.7638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3800    1.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1665    1.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5790    0.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1665   -0.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5790   -1.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1665   -1.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5790   -2.4634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3655   -3.2603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6175    2.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2050    1.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6175    1.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2050    0.4769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6175   -0.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2050   -0.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6175   -1.6665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4040   -2.4634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4425    2.6203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8165   -3.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4040   -3.8923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8165   -4.6068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4040   -5.3212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3419    5.0613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1284    4.2644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5409    3.5499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6966    4.2644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1284    2.8355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5409    2.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6966    2.8355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1284    1.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5409    0.6921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1284   -0.0224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5409   -0.7369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1284   -1.4514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5409   -2.1658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1284   -2.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5409   -3.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1284   -4.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5409   -5.0237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1091    2.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6966    1.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9341    2.1210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1091    0.6921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6966   -0.0224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1091   -0.7369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6966   -1.4514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1091   -2.1658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6966   -2.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1091   -3.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6966   -4.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1091   -5.0237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6966   -5.7382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1091   -6.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6966   -7.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0543    4.4676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8408    3.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4242    3.0874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8408    2.5040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2533    1.7895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8408    1.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2533    0.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8408   -0.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0158    3.6707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0158    2.5040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2533   -1.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8408   -1.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2533   -2.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8408   -3.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2533   -3.9262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6486    5.3429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0618    3.7487    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6493    3.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0618    2.3198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8243    3.0342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6493    1.6053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0618    0.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8243    1.6053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6493    0.1764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0618   -0.5381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6493   -1.2526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0618   -1.9671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6493   -2.6815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0618   -3.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6493   -4.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0618   -4.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6493   -5.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0618   -6.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4412    3.4300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7268    3.0175    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.1393    2.3031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0123    2.6050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3143    3.7320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5374    5.7382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9499    6.4527    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6644    6.0402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3624    7.1671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2354    6.8652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1353    6.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7187    6.7388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
 10 11  1  0
 11 12  1  0
 12  7  1  0
  4 13  1  0
  2 14  1  0
  7 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 16 21  2  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 20 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 30 38  2  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
  3 43  1  0
 43 44  1  0
 44 45  1  0
 44 46  2  0
 45 47  1  0
 47 48  1  0
 47 49  1  0
 48 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 49 60  1  0
 60 61  1  0
 60 62  2  0
 61 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
  8 75  1  0
 75 76  1  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
 79 80  1  0
 80 81  1  0
 81 82  1  0
 76 83  2  0
 78 84  1  0
 82 85  1  0
 85 86  1  0
 86 87  1  0
 87 88  1  0
 88 89  1  0
 12 90  1  0
 13 90  1  0
  9 91  1  0
 91 92  1  0
 92 93  1  0
 92 94  2  0
 93 95  1  0
 95 96  1  0
 95 97  1  0
 96 98  1  0
 98 99  1  0
 99100  1  0
100101  1  0
101102  1  0
102103  1  0
103104  1  0
104105  1  0
105106  1  0
106107  1  0
  1  2  1  1
  3  2  1  1
  4  3  1  1
  7  8  1  1
  9  8  1  1
 10  9  1  1
 10108  1  0
108109  1  0
109110  2  0
109111  1  0
109112  1  0
  1113  1  0
113114  1  0
114115  2  0
114116  1  0
114117  1  0
  6118  1  0
118119  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  5 108 109 110 111 112
M  SBL   1  1 109
M  SMT   1 OPO3H2
M  SBV   1109   -6.9258    7.5257
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  5 113 114 115 116 117
M  SBL   2  1 114
M  SMT   2 OPO3H2
M  SBV   2114   -7.8788    8.1088
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  2 118 119
M  SBL   3  1 119
M  SMT   3 CH2OH
M  SBV   3119   -7.2699    8.7351
M  END
>  <MOL_ID>
marinedrugs-11-00184-s001

>  <DOI>
10.3390/md11010184

$$$$

File : marinedrugs-11-00184-s001-mod.mol

119120  0  0  0  0  0  0  0  0999 V2000
   -1.2203    2.7082   -0.6496 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2057    2.7373   -0.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4211    1.5053    0.7934 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1442    0.2429   -0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1876    0.2941   -0.5429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4337    1.3994   -1.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9753   -3.4385   -1.6452 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0010   -4.3479   -0.9616 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3976   -3.7420   -1.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4035   -2.3236   -0.5555 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4062   -1.5395   -1.2134 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0748   -2.0319   -1.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0722    0.1662   -1.1113 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1574    2.7205   -1.1875 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2455   -3.3833   -3.0473 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4626    3.9015   -1.7477 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3524    3.9515   -2.9629 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7927    4.2316   -2.5292 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7151    4.1614   -3.7479 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8714    5.5555   -1.9382 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0238    4.9244   -1.2777 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1688    4.3176   -3.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0912    4.2475   -4.5155 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5448    4.4036   -4.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4672    4.3335   -5.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9209    4.4897   -4.8322 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8433    4.4195   -6.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2970    4.5757   -5.5998 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2194    4.5055   -6.8185 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8410    5.6274   -0.5982 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7971    6.9707    0.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7689    6.7722    1.6003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7243    8.1360    2.2924 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6961    7.9375    3.8092 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6515    9.3013    4.5013 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6232    9.1028    6.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5787   10.4666    6.7102 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8489    4.6152    0.0615 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504   10.2681    8.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5058   11.6319    8.9191 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4776   11.4334   10.4359 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4330   12.7972   11.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8049    1.4833    1.2736 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1115    0.8374    2.4161 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5351    0.8147    2.9102 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2418    0.2744    3.0466 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6090    0.0213    4.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0699   -0.1080    4.6524 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8559    0.7138    5.2466 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1555   -1.0054    5.8886 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6163   -1.1348    6.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7019   -2.0321    7.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1628   -2.1615    7.9971 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2484   -3.0589    9.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7092   -3.1882    9.6694 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7948   -4.0856   10.9056 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2557   -4.2149   11.3418 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3413   -5.1123   12.5780 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8021   -5.2417   13.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2912   -0.0425    6.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4942    0.6062    7.3032 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4220   -1.2434    6.1763 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9642   -0.4713    8.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1550    0.1873    9.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3749   -0.8902   10.3187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1841   -0.2316   11.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7140   -1.3091   12.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5232   -0.6505   13.5051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0532   -1.7280   14.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8624   -1.0694   15.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3923   -2.1469   16.5205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2015   -1.4883   17.6396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7314   -2.5658   18.5878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5406   -1.9072   19.7069 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6876   -4.4570    0.4520 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8652   -5.4524    0.8187 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4948   -5.6281    2.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5535   -6.8256    2.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2767   -7.0807    3.8964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5623   -8.3512    4.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8391   -8.6063    5.5304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6780   -9.8768    5.6814 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4218   -6.2075   -0.0138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6761   -6.5489    1.7400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9549  -10.1319    7.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7938  -11.4024    7.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0706  -11.6575    8.7984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9096  -12.9280    8.9494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1864  -13.1831   10.4324 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0949   -1.1026   -1.7684 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3781   -4.5642   -0.4183 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6695   -4.5591   -0.8037 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6782   -5.4049   -0.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0200   -3.8739   -1.7410 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0582   -5.2175   -0.7035 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1031   -5.9772    0.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0415   -5.7232   -2.0399 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4978   -5.6893   -0.4430 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5428   -6.4490    0.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9375   -6.1610   -0.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9824   -6.9207    0.6373 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3772   -6.6328    0.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4221   -7.3925    0.8979 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8168   -7.1046    0.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8617   -7.8643    1.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2565   -7.5764    0.5992 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3014   -8.3361    1.4190 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6876   -1.7312   -0.7608 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3230   -0.6451    0.2435 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.3259   -1.1885    1.6201 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8333   -0.3165   -0.2070 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4447    0.7036    0.2009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1566    2.7904    0.4267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2377    3.9759    0.5599 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5433    5.2825    0.5299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2787    3.8931   -0.6655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0333    3.8229    1.9512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8747    1.3358   -1.9248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0422    0.1708   -2.7352 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
 10 11  1  0
 11 12  1  0
 12  7  1  0
  4 13  1  0
  2 14  1  0
  7 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 16 21  2  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 20 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 30 38  2  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
  3 43  1  0
 43 44  1  0
 44 45  1  0
 44 46  2  0
 45 47  1  0
 47 48  1  0
 47 49  1  0
 48 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 49 60  1  0
 60 61  1  0
 60 62  2  0
 61 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
  8 75  1  0
 75 76  1  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
 79 80  1  0
 80 81  1  0
 81 82  1  0
 76 83  2  0
 78 84  1  0
 82 85  1  0
 85 86  1  0
 86 87  1  0
 87 88  1  0
 88 89  1  0
 12 90  1  0
 13 90  1  0
  9 91  1  0
 91 92  1  0
 92 93  1  0
 92 94  2  0
 93 95  1  0
 95 96  1  0
 95 97  1  0
 96 98  1  0
 98 99  1  0
 99100  1  0
100101  1  0
101102  1  0
102103  1  0
103104  1  0
104105  1  0
105106  1  0
106107  1  0
  1  2  1  0
  3  2  1  0
  4  3  1  0
  7  8  1  0
  9  8  1  0
 10  9  1  0
 10108  1  0
108109  1  0
109110  2  0
109111  1  0
109112  1  0
  1113  1  0
113114  1  0
114115  2  0
114116  1  0
114117  1  0
  6118  1  0
118119  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  5 108 109 110 111 112
M  SBL   1  1 109
M  SMT   1 OPO3H2
M  SBV   1109   -6.9258    7.5257
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  5 113 114 115 116 117
M  SBL   2  1 114
M  SMT   2 OPO3H2
M  SBV   2114   -7.8788    8.1088
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  2 118 119
M  SBL   3  1 119
M  SMT   3 CH2OH
M  SBV   3119   -7.2699    8.7351
M  END
>  <MOL_ID>
marinedrugs-11-00184-s001-mod

>  <DOI>
10.3390/md11010184

$$$$

File : marinedrugs-11-00165-s009.mol

 54 61  0  0  0  0  0  0  0  0999 V2000
    2.1434    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  6  7  1  0
  4  8  1  0
  2  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 10 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 13 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 14  1  0
 18 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 19  2  0
 15 25  1  0
 21 26  1  0
 23 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 28 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 29  2  0
 31 35  1  0
 33 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 37 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 38  1  0
 40 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 41  1  0
 45 48  2  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 46  2  0
 42 52  1  0
 48 53  1  0
 50 54  1  0
M  END
>  <MOL_ID>
marinedrugs-11-00165-s009

>  <DOI>
10.3390/md11010165

$$$$

File : marinedrugs-11-00165-s009-mod.mol

 54 61  0  0  0  0  0  0  0  0999 V2000
   -0.0167    1.3829    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127   -0.6811   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4039    0.0288   -0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3849    1.4155   -0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1746    2.0925    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1562    3.4513    0.0100 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5899   -0.6344   -0.0356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1651   -0.6994    0.0099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0990   -2.0591    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0533   -2.7605    1.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0746   -2.0878    2.3840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0830   -2.7472   -1.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0161   -4.1347   -1.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9652   -4.8326   -0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9865   -4.1449    1.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1334   -2.0624   -2.3798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1188   -2.7382   -3.5622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0518   -4.1268   -3.5684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9999   -4.8104   -2.3936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1704   -2.0407   -4.7621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1550   -2.7307   -5.9655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0882   -4.1155   -5.9704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0366   -4.8134   -4.7717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8996   -6.1916   -0.0168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2364   -0.6824   -4.7573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0732   -4.7904   -7.1502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1254   -4.0660   -8.3016 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0498   -3.6377   -8.9080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2526   -3.9420   -8.3513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3537   -3.7587   -8.8752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4051   -3.0214  -10.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2317   -2.5906  -10.6492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0050   -2.9005  -10.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5043   -4.1816   -8.2865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2838   -1.8684  -11.7996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1080   -1.4662  -12.3554 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5382   -2.2786  -13.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0045   -3.4761  -13.6303 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4443   -0.2412  -12.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6440    0.1681  -12.5716 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2899   -0.6481  -13.4917 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7348   -1.8684  -13.8472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1897    0.5577  -11.1019 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3522    1.7590  -10.7581 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5527    2.1683  -11.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1866    1.3687  -12.2265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2937    2.5753   -9.8389 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2602    3.7985   -9.4897 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4569    4.2056  -10.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1034    3.3904  -10.9764 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4649   -0.2476  -14.0487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4684    2.1763   -9.2818 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9984    5.4047   -9.7152 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  6  7  1  0
  4  8  1  0
  2  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 10 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 13 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 14  1  0
 18 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 19  2  0
 15 25  1  0
 21 26  1  0
 23 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 28 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 29  2  0
 31 35  1  0
 33 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 37 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 38  1  0
 40 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 41  1  0
 45 48  2  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 46  2  0
 42 52  1  0
 48 53  1  0
 50 54  1  0
M  END
>  <MOL_ID>
marinedrugs-11-00165-s009-mod

>  <DOI>
10.3390/md11010165

$$$$

File : marinedrugs-11-00165-s008.mol

 27 29  0  0  0  0  0  0  0  0999 V2000
    1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  1  7  1  0
  8  9  2  0
  9 10  1  0
 10  2  1  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  5 15  1  0
  3 16  1  0
 11 17  1  0
 13 18  1  0
 19 20  2  0
 20 21  1  0
 21 14  1  0
 19 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 22 26  1  0
 24 27  1  0
M  END
>  <MOL_ID>
marinedrugs-11-00165-s008

>  <DOI>
10.3390/md11010165

$$$$

File : marinedrugs-11-00165-s008-mod.mol

 27 29  0  0  0  0  0  0  0  0999 V2000
   -0.0168    1.3858    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2160   -0.6810   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4056    0.0309   -0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3849    1.4174   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1747    2.0944    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2033    2.0500    0.0189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1081   -0.6395   -2.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7270   -1.0220   -1.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1670   -0.7015    0.0099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6794   -0.9660   -3.5878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8701   -1.6752   -3.6304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4919   -2.0594   -2.4521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9212   -1.7333   -1.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5526    2.1140   -0.0201 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2368   -2.0406   -0.0203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0714   -0.5897   -4.7443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6599   -2.7546   -2.4946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7962   -3.7423    1.6389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2009   -3.3169    0.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5301   -2.1102   -0.0700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4597   -4.9737    2.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5278   -5.7798    1.5439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9330   -5.3549    0.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2691   -4.1235   -0.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0429   -5.3905    3.3349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0192   -6.1446   -0.2576 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  1  7  1  0
  8  9  2  0
  9 10  1  0
 10  2  1  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  5 15  1  0
  3 16  1  0
 11 17  1  0
 13 18  1  0
 19 20  2  0
 20 21  1  0
 21 14  1  0
 19 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 22 26  1  0
 24 27  1  0
M  END
>  <MOL_ID>
marinedrugs-11-00165-s008-mod

>  <DOI>
10.3390/md11010165

$$$$

File : marinedrugs-11-00165-s007.mol

 36 39  0  0  0  0  0  0  0  0999 V2000
   -1.4289    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.6812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14  9  2  0
  2 15  1  0
 16 17  2  0
 17 18  1  0
 18  3  1  0
 16 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 21 26  1  0
 27 28  1  0
 28 23  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 24  2  0
 13 32  1  0
 11 33  1  0
  6 34  1  0
 19 35  1  0
 30 36  1  0
M  END
>  <MOL_ID>
marinedrugs-11-00165-s007

>  <DOI>
10.3390/md11010165

$$$$

File : marinedrugs-11-00165-s007-mod.mol

 36 39  0  0  0  0  0  0  0  0999 V2000
   -0.0167    1.3824    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2153   -0.6817   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4085    0.0324   -0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3857    1.4187   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1739    2.0929    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5965   -0.6283   -0.0351 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7392    0.1115   -0.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3345    0.4836    1.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7758    0.1088    2.3394 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3152    0.4909   -1.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4792    1.2439   -1.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0688    1.6187   -0.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4985    1.2367    1.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1660   -0.7003    0.0099 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2111   -1.9361   -2.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2334   -2.6744   -1.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2356   -2.0428   -0.0202 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2084   -2.5802   -3.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2276   -3.9660   -3.6863 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2505   -4.7145   -2.5214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2533   -4.0715   -1.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2778   -4.8674   -0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4982   -5.2260    0.5494 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6659   -4.8456   -0.0323 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2684   -6.0718   -2.5847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1095   -4.9081    0.0213 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0804   -5.2573    0.5768 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1092   -6.0002    1.7448 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3235   -6.3578    2.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5151   -5.9691    1.7176 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2104    2.3573   -0.0632 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7376    0.1232   -2.4238 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1534    3.4524    0.0091 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1864   -1.8507   -4.7699 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3459   -7.0867    3.4597 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14  9  2  0
  2 15  1  0
 16 17  2  0
 17 18  1  0
 18  3  1  0
 16 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 21 26  1  0
 27 28  1  0
 28 23  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 24  2  0
 13 32  1  0
 11 33  1  0
  6 34  1  0
 19 35  1  0
 30 36  1  0
M  END
>  <MOL_ID>
marinedrugs-11-00165-s007-mod

>  <DOI>
10.3390/md11010165

$$$$

File : marinedrugs-11-00165-s006.mol

  9  9  0  0  0  0  0  0  0  0999 V2000
   -0.7145    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  5  7  1  0
  1  8  1  0
  3  9  1  0
M  END
>  <MOL_ID>
marinedrugs-11-00165-s006

>  <DOI>
10.3390/md11010165

$$$$

File : marinedrugs-11-00165-s006-mod.mol

  9  9  0  0  0  0  0  0  0  0999 V2000
   -0.0167    1.3825    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123   -0.6810   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4037    0.0286   -0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3849    1.4152   -0.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1747    2.0922    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5524    2.1107   -0.0216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2027    2.0459    0.0189 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2307   -2.0398   -0.0198 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  5  7  1  0
  1  8  1  0
  3  9  1  0
M  END
>  <MOL_ID>
marinedrugs-11-00165-s006-mod

>  <DOI>
10.3390/md11010165

$$$$

File : marinedrugs-11-00165-s005.mol

 44 50  0  0  0  0  0  0  0  0999 V2000
    3.2151    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    3.0937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296   -3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -2.6812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -3.0937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3585   -3.0937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1135   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  6  7  1  0
  4  8  1  0
  2  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 10 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 13 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 14  1  0
 18 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 19  2  0
 21 25  1  0
 26 27  1  0
 27 28  2  0
 28 22  1  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 28  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 35  2  0
 15 40  1  0
 30 41  1  0
 39 42  1  0
 37 43  1  0
 32 44  1  0
 23 44  1  0
M  END
>  <MOL_ID>
marinedrugs-11-00165-s005

>  <DOI>
10.3390/md11010165

$$$$

File : marinedrugs-11-00165-s005-mod.mol

 44 50  0  0  0  0  0  0  0  0999 V2000
   -0.0167    1.3829    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127   -0.6811   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4039    0.0288   -0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3849    1.4155   -0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1746    2.0925    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1562    3.4513    0.0100 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5899   -0.6344   -0.0356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1651   -0.6994    0.0099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0990   -2.0591    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0533   -2.7605    1.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0741   -2.0879    2.3840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0830   -2.7473   -1.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0161   -4.1348   -1.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9652   -4.8325   -0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9870   -4.1449    1.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1325   -2.0621   -2.3795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1178   -2.7373   -3.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0516   -4.1291   -3.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0008   -4.8112   -2.3935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1693   -2.0384   -4.7570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1540   -2.7356   -5.9664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0870   -4.1346   -5.9758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0368   -4.8218   -4.7683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2348   -0.6801   -4.7520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3090    0.0572   -7.3086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2642   -1.0929   -8.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1949   -2.3263   -7.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2877   -1.0447   -9.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2428   -2.2205  -10.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1729   -3.4508   -9.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1490   -3.5148   -8.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1298   -4.5964  -10.2480 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0883   -5.0754  -10.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1807   -6.2397  -11.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2398   -4.3971  -10.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4830   -4.8862  -10.6111 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5754   -6.0533  -11.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4241   -6.7284  -11.7314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9001   -6.1915   -0.0169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2667   -2.1660  -11.5113 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5148   -7.8723  -12.4595 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6110   -4.2215  -10.2469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0861   -4.5550   -7.2613 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  6  7  1  0
  4  8  1  0
  2  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 10 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 13 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 14  1  0
 18 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 19  2  0
 21 25  1  0
 26 27  1  0
 27 28  2  0
 28 22  1  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 28  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 35  2  0
 15 40  1  0
 30 41  1  0
 39 42  1  0
 37 43  1  0
 32 44  1  0
 23 44  1  0
M  END
>  <MOL_ID>
marinedrugs-11-00165-s005-mod

>  <DOI>
10.3390/md11010165

$$$$

File : marinedrugs-11-00165-s004.mol

 44 50  0  0  0  0  0  0  0  0999 V2000
    2.8579    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9758   -1.1963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  2  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  6 15  1  0
  4 16  1  0
 13 17  1  0
 11 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 12  1  0
 19 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 20  2  0
 22 26  1  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
 33 34  2  0
 34 35  1  0
 35 29  1  0
 33 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 34  1  0
 24 40  1  0
 28 40  1  0
 36 41  1  0
 38 42  1  0
 30 43  1  0
 32 44  1  0
M  END
>  <MOL_ID>
marinedrugs-11-00165-s004

>  <DOI>
10.3390/md11010165

$$$$

File : marinedrugs-11-00165-s004-mod.mol

 44 50  0  0  0  0  0  0  0  0999 V2000
   -0.0167    1.3829    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127   -0.6811   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4039    0.0288   -0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3849    1.4155   -0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1746    2.0925    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1651   -0.6994    0.0099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0990   -2.0591    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0533   -2.7608    1.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0741   -2.0882    2.3842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0830   -2.7473   -1.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0161   -4.1349   -1.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9657   -4.8328   -0.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9870   -4.1451    1.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1562    3.4513    0.0096 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5899   -0.6344   -0.0356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9006   -6.1918   -0.0173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1324   -2.0637   -2.3801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1172   -2.7396   -3.5623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0500   -4.1249   -3.5694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0005   -4.8089   -2.3949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1687   -2.0396   -4.7638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1544   -2.7159   -5.9721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0878   -4.1029   -5.9951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0345   -4.8087   -4.7848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2341   -0.6812   -4.7513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9716   -6.2351   -5.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9924   -6.2645   -6.5569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9429   -7.4919   -7.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8743   -8.6691   -6.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8543   -8.6359   -5.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9031   -7.4237   -4.4282 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2553   -7.5427  -10.6162 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2266   -7.4993   -9.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9623   -7.5368   -8.5736 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4688   -7.5049  -11.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6538   -7.4238  -10.5701 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6254   -7.3805   -9.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4120   -7.4182   -8.5141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0602   -4.9931   -7.0126 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4970   -7.5478  -12.6440 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7867   -7.3010   -8.4830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8267   -9.8642   -7.1293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8834   -7.3902   -3.0693 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  2  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  6 15  1  0
  4 16  1  0
 13 17  1  0
 11 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 12  1  0
 19 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 20  2  0
 22 26  1  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
 33 34  2  0
 34 35  1  0
 35 29  1  0
 33 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 34  1  0
 24 40  1  0
 28 40  1  0
 36 41  1  0
 38 42  1  0
 30 43  1  0
 32 44  1  0
M  END
>  <MOL_ID>
marinedrugs-11-00165-s004-mod

>  <DOI>
10.3390/md11010165

$$$$

File : marinedrugs-11-00165-s003.mol

 71 80  0  0  0  0  0  0  0  0999 V2000
    4.3149    3.7434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3149    2.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0293    2.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7438    2.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7438    3.7434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0293    4.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6004    4.1559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8859    3.7434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8859    2.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6004    2.5059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1714    4.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4570    3.7434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4570    2.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1714    2.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4583    4.1559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1714    4.9809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0293    1.6809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7425    2.5059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7425    1.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4570    1.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1714    1.6809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0280    1.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0280    0.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7425    0.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4570    0.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1714    0.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8859    0.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8859    1.2684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1714   -0.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8859   -1.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6004   -0.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6004    0.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6864    1.6809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3149   -1.2066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7425   -0.7941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4570   -1.2066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4570   -2.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1714   -2.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8859   -2.0316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7425   -2.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7425   -3.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4570   -3.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1714   -3.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0280   -2.0316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6864   -2.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6864   -3.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0280   -3.6816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8859   -2.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6004   -2.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8859   -1.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6004   -0.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3149   -1.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3149   -2.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4570   -4.5066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0293   -2.5059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0293   -3.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3149   -3.7434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7438   -3.7434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7438   -4.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0293   -4.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3149   -4.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0293   -0.8559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4583   -4.9809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6004   -4.9809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1714   -0.8559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4009   -2.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1154   -2.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1154   -3.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4009   -3.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4009   -1.2066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1588   -3.2691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  1  7  1  0
  8  9  2  0
  9 10  1  0
 10  2  1  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  5 15  1  0
 11 16  1  0
  3 17  1  0
 13 18  1  0
 19 20  2  0
 20 21  1  0
 21 14  1  0
 19 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 26 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
 22 33  1  0
 31 34  1  0
 24 35  1  0
 36 29  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 37 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 38  1  0
 40 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 41  1  0
 48 49  1  0
 48 50  2  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 49  2  0
 42 54  1  0
 53 55  1  0
 55 56  1  0
 56 57  1  0
 56 58  2  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 57  2  0
 52 62  1  0
 59 63  1  0
 61 64  1  0
 50 65  1  0
 45 66  2  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 46  2  0
 66 70  1  0
 48 67  1  0
 49 71  1  0
 68 71  1  0
M  END
>  <MOL_ID>
marinedrugs-11-00165-s003

>  <DOI>
10.3390/md11010165

$$$$

File : marinedrugs-11-00165-s003-mod.mol

 71 80  0  0  0  0  0  0  0  0999 V2000
   -0.0168    1.3858    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2160   -0.6810   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4056    0.0309   -0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3849    1.4174   -0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1747    2.0944    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2033    2.0500    0.0189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1081   -0.6395   -2.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7270   -1.0220   -1.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1670   -0.7015    0.0099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6794   -0.9660   -3.5878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8701   -1.6752   -3.6304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4920   -2.0595   -2.4522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9212   -1.7334   -1.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5526    2.1140   -0.0196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0714   -0.5897   -4.7443 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2368   -2.0406   -0.0203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6599   -2.7546   -2.4947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2712   -4.1233   -0.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2010   -3.3168    0.4602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5301   -2.1102   -0.0700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9346   -5.3562    0.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5265   -5.7880    1.5441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4575   -4.9899    2.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8006   -3.7471    1.6480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7962   -2.8882    2.3325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3807   -1.9610    3.2922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0623   -1.8442    3.5999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1539   -2.9987    2.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0794   -2.1936    2.6592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6616   -1.2788    3.6152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3151   -1.1611    3.9286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0219   -6.1439   -0.2615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5741   -0.4913    4.2430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0366   -5.4145    3.3412 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5641   -3.8935    1.0802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8953   -3.9658    0.8053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4442   -3.1670   -0.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6506   -2.3129   -0.8928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7054   -4.8418    1.5168 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0638   -4.9144    1.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6104   -4.1107    0.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7997   -3.2410   -0.4719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1687   -5.6281    2.4895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9634   -6.4873    3.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3258   -6.5613    2.9031 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8597   -5.7726    1.9308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9985   -9.1370    5.9712 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2462   -9.7114    6.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8671   -9.5316    6.6864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9792  -10.4953    7.6731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2143  -11.0671    7.9499 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3440  -10.6798    7.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9407   -4.1815   -0.0342 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5492  -11.2471    7.5234 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3283  -10.6562    8.4666 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5643  -11.1993    8.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8853   -9.5129    9.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6805   -8.9098   10.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9187   -9.4496   10.3922 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3593  -10.5959    9.7478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3173  -12.0140    8.9208 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2464   -7.7900   10.7138 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5729  -11.1245   10.0556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6586   -8.9715    6.4143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4163   -7.2882    4.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2363   -8.1671    4.8854 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6058   -8.2414    4.6018 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1402   -7.4314    3.6064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0869   -7.2189    4.4526 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1648   -9.1595    5.4225 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  1  7  1  0
  8  9  2  0
  9 10  1  0
 10  2  1  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  5 15  1  0
 11 16  1  0
  3 17  1  0
 13 18  1  0
 19 20  2  0
 20 21  1  0
 21 14  1  0
 19 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 26 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
 22 33  1  0
 31 34  1  0
 24 35  1  0
 36 29  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 37 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 38  1  0
 40 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 41  1  0
 48 49  1  0
 48 50  2  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 49  2  0
 42 54  1  0
 53 55  1  0
 55 56  1  0
 56 57  1  0
 56 58  2  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 57  2  0
 52 62  1  0
 59 63  1  0
 61 64  1  0
 50 65  1  0
 45 66  2  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 46  2  0
 66 70  1  0
 48 67  1  0
 49 71  1  0
 68 71  1  0
M  END
>  <MOL_ID>
marinedrugs-11-00165-s003-mod

>  <DOI>
10.3390/md11010165

$$$$

File : marinedrugs-11-00165-s002.mol

 71 80  0  0  0  0  0  0  0  0999 V2000
    1.0717    4.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    3.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    3.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    4.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    5.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    3.5062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    3.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    4.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    5.1562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441    3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585    3.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585    4.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441    5.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    5.9812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0730    5.1562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    2.6812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    3.5062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441    2.6812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -2.6812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -3.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -4.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -5.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -4.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -3.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296   -3.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296   -4.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -5.1562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441   -3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3585   -3.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3585   -4.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441   -5.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -3.5062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -3.5062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441   -2.6812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9576   -3.0319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0730   -5.1562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -5.9812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14  9  2  0
  6 15  1  0
 13 16  1  0
  3 17  1  0
  2 18  1  0
 19 20  2  0
 20 17  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 20  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 11 28  1  0
 25 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 26  1  0
 29 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 23 37  1  0
 21 38  1  0
 31 39  1  0
 34 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 35  1  0
 40 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 41  1  0
 45 48  2  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 46  2  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  2  0
 57 52  1  0
 58 59  2  0
 59 60  1  0
 60 54  1  0
 58 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  2  0
 64 59  1  0
 42 65  1  0
 48 66  1  0
 57 67  1  0
 61 68  1  0
 50 69  1  0
 53 69  1  0
 63 70  1  0
 55 71  1  0
M  END
>  <MOL_ID>
marinedrugs-11-00165-s002

>  <DOI>
10.3390/md11010165

$$$$

File : marinedrugs-11-00165-s002-mod.mol

 71 80  0  0  0  0  0  0  0  0999 V2000
   -0.0167    1.3824    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2153   -0.6817   -0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4085    0.0324   -0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3857    1.4187   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1739    2.0929    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5965   -0.6283   -0.0353 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7392    0.1115   -0.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3346    0.4836    1.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7762    0.1084    2.3391 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3151    0.4909   -1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4788    1.2444   -1.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0685    1.6192   -0.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4983    1.2371    1.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1534    3.4524    0.0100 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2103    2.3575   -0.0636 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2356   -2.0428   -0.0203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1660   -0.7003    0.0099 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110   -1.9361   -2.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2334   -2.6744   -1.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2091   -2.5802   -3.6235 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2292   -3.9660   -3.6864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2522   -4.7146   -2.5215 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2542   -4.0715   -1.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2782   -4.8675   -0.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4982   -5.2256    0.5498 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6661   -4.8448   -0.0313 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7377    0.1229   -2.4240 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0802   -5.2578    0.5763 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1088   -6.0010    1.7446 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3232   -6.3580    2.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5148   -5.9689    1.7182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1093   -4.9085    0.0209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2494   -5.3107    0.6465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8360   -4.5008    1.6130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2702   -3.3058    1.9336 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2710   -6.0718   -2.5849 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1871   -1.8507   -4.7700 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3456   -7.0874    3.4596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8313   -6.5279    0.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9951   -6.9374    0.9548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5759   -6.1283    1.9233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9971   -4.9107    2.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2623   -7.3205   -0.6325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8341   -8.5136   -0.9560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9957   -8.9225   -0.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5650   -8.1311    0.6302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2519   -9.3228   -1.9269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8244  -10.5376   -2.2644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9880  -10.9601   -1.6350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5740  -10.1460   -0.6554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7723  -10.8739   -0.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8038  -12.0617   -0.9371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8366  -12.9712   -0.7227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8206  -12.6973    0.2164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7861  -11.5178    0.9497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7657  -10.6056    0.7474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2653  -16.4197   -1.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2467  -15.2176   -0.9252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8809  -14.1299   -1.4357 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6184  -17.5298   -1.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9531  -17.4384    0.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9339  -16.2365    0.8093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5808  -15.1262    0.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7157   -6.5285    2.5493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1126   -8.9174   -2.5491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7307   -9.4516    1.4653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6366  -18.7075   -1.7736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7391  -12.0763   -1.7707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2827  -16.1474    1.9987 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8265  -13.5897    0.4203 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14  9  2  0
  6 15  1  0
 13 16  1  0
  3 17  1  0
  2 18  1  0
 19 20  2  0
 20 17  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 20  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 11 28  1  0
 25 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 26  1  0
 29 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 23 37  1  0
 21 38  1  0
 31 39  1  0
 34 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 35  1  0
 40 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 41  1  0
 45 48  2  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 46  2  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  2  0
 57 52  1  0
 58 59  2  0
 59 60  1  0
 60 54  1  0
 58 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  2  0
 64 59  1  0
 42 65  1  0
 48 66  1  0
 57 67  1  0
 61 68  1  0
 50 69  1  0
 53 69  1  0
 63 70  1  0
 55 71  1  0
M  END
>  <MOL_ID>
marinedrugs-11-00165-s002-mod

>  <DOI>
10.3390/md11010165

$$$$

File : marinedrugs-11-00136-s003.mol

 35 38  0  0  0  0  0  0  0  0999 V2000
   -3.7069   -0.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7069   -1.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9925   -2.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2780   -1.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2780   -0.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9925   -0.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5635   -2.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8491   -1.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8491   -0.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5635   -0.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1346   -0.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1346    0.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8491    0.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5635    0.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6500   -0.6384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1350    0.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6500    0.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2910    0.8689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8061    1.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9856    1.4501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5964    0.2877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1115    0.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8491    0.0290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2780    0.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4469    0.9100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4022    2.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1346   -1.2085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5635   -1.2085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4214   -2.0335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0089   -0.4268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1839   -0.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4214    0.2877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5471    1.1560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3721    1.1560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0363    1.7393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  1  2  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 11 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
 18 19  2  0
 19 20  1  0
 20 17  1  0
 21 22  1  0
 22 18  1  0
  9 23  1  1
  5 24  1  1
 17 25  1  6
 20 26  1  6
 11 27  1  6
 10 28  1  6
  2 29  2  0
 21 30  1  0
 21 31  1  0
 21 32  1  0
 12 33  1  1
 33 34  1  0
 33 35  2  0
M  END
>  <MOL_ID>
marinedrugs-11-00136-s003

>  <DOI>
10.3390/md11010136

$$$$

File : marinedrugs-11-00136-s003-mod.mol

 35 38  0  0  0  0  0  0  0  0999 V2000
    0.4999    0.3111    0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7098   -1.1361   -0.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0835   -1.6292   -0.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1106   -0.7910   -0.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9569    0.6820   -0.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5404    1.1288    0.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5083   -1.3353   -0.5477 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1712   -0.5023   -1.6492 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1347    0.9786   -1.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750    1.4544   -1.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8319    1.8043   -2.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8319    3.2775   -1.8420 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4004    3.7731   -1.9159 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5831    2.9504   -0.9075 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3307    1.5361   -2.5077 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8449    2.8482   -3.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8352    3.9558   -2.7690 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8916    5.6084   -2.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6473    5.6426   -2.9106 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5517    5.0911   -2.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7833    7.2088   -2.5989 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9872    6.1599   -3.3780 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6165    1.1200   -0.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6686    1.0205    1.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3309    4.3379   -3.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5500    6.2013   -1.7113 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3053    1.7186   -3.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1838    1.2532   -2.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2318   -1.9069   -0.1565 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9121    8.2694   -2.2011 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3999    6.5622   -1.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8956    7.7688   -3.4878 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3218    3.3425   -0.4183 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4797    2.7542   -0.0794 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6722    3.9242    0.4181 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  1  2  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 11 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
 18 19  2  0
 19 20  1  0
 20 17  1  0
 21 22  1  0
 22 18  1  0
  9 23  1  0
  5 24  1  0
 17 25  1  0
 20 26  1  0
 11 27  1  0
 10 28  1  0
  2 29  2  0
 21 30  1  0
 21 31  1  0
 21 32  1  0
 12 33  1  0
 33 34  1  0
 33 35  2  0
M  END
>  <MOL_ID>
marinedrugs-11-00136-s003-mod

>  <DOI>
10.3390/md11010136

$$$$

File : marinedrugs-11-00136-s002.mol

 34 37  0  0  0  0  0  0  0  0999 V2000
   -3.2944   -0.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2944   -1.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5800   -2.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8655   -1.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8655   -0.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5800   -0.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1510   -2.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4366   -1.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4366   -0.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1510   -0.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2779   -0.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2779    0.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4366    0.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1510    0.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0625   -0.6384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5475    0.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0625    0.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7035    0.8689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2186    1.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3981    1.4501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0089    0.2877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5240    0.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2779    1.2665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4366    0.0290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8655    0.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8594    0.9100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8147    2.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2779   -1.2085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1510   -1.2085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0089   -2.0335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7375    1.7520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5952   -0.4261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0077   -1.1406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7702   -0.4261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  1  2  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 11 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
 18 19  2  0
 19 20  1  0
 20 17  1  0
 21 22  1  0
 22 18  1  0
 12 23  1  1
  9 24  1  1
  5 25  1  1
 17 26  1  6
 20 27  1  6
 11 28  1  6
 10 29  1  6
  2 30  2  0
 22 31  1  1
 21 32  1  0
 32 33  2  0
 32 34  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  32  33  34
M  SBL   1  1  35
M  SMT   1 COOH
M  SBV   1 35   -7.6343    3.9352
M  END
>  <MOL_ID>
marinedrugs-11-00136-s002

>  <DOI>
10.3390/md11010136

$$$$

File : marinedrugs-11-00136-s002-mod.mol

 34 37  0  0  0  0  0  0  0  0999 V2000
   -0.0179    1.4685    0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3026   -0.6883   -0.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4311    0.0080   -0.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4683    1.5058   -0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1211    2.1429    0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7501   -0.7347   -0.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5535   -0.1231   -1.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7031    1.3836   -1.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3186    2.0495   -1.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5384    1.9875   -2.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7198    3.4939   -1.8949 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3706    4.1591   -2.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4185    3.5672   -1.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9928    1.5096   -2.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6986    2.6627   -3.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8340    3.9285   -2.8412 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0453    5.2765   -2.7207 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8051    5.4067   -3.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6720    5.0365   -2.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0581    4.4191   -3.8880 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1785    5.6467   -3.6426 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1747    3.6563   -0.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1682    1.5689   -0.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1763    1.8940    1.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4142    4.2709   -3.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7924    6.2640   -1.9546 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0359    1.8649   -3.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8358    1.8082   -2.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0340   -0.6405    0.0495 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0164    6.7546   -3.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1184    4.7561   -4.9046 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1656    5.8643   -5.3836 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0103    3.8250   -5.2779 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  1  2  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 11 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
 18 19  2  0
 19 20  1  0
 20 17  1  0
 21 22  1  0
 22 18  1  0
 12 23  1  0
  9 24  1  0
  5 25  1  0
 17 26  1  0
 20 27  1  0
 11 28  1  0
 10 29  1  0
  2 30  2  0
 22 31  1  0
 21 32  1  0
 32 33  2  0
 32 34  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  32  33  34
M  SBL   1  1  35
M  SMT   1 COOH
M  SBV   1 35   -7.6343    3.9352
M  END
>  <MOL_ID>
marinedrugs-11-00136-s002-mod

>  <DOI>
10.3390/md11010136

$$$$

File : marinedrugs-11-00136-s001.mol

 34 37  0  0  0  0  0  0  0  0999 V2000
   -3.7069   -0.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7069   -1.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9925   -2.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2780   -1.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2780   -0.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9925   -0.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5635   -2.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8491   -1.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8491   -0.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5635   -0.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1346   -0.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1346    0.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8491    0.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5635    0.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6500   -0.6384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1350    0.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6500    0.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2910    0.8689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8061    1.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9856    1.4501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5964    0.2877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1115    0.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4214    0.2877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1346    1.2665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8491    0.0290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2780    0.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4469    0.9100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4022    2.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1346   -1.2085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5635   -1.2085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4214   -2.0335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1827   -0.4261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5952   -1.1406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3577   -0.4261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  1  2  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 11 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
 18 19  2  0
 19 20  1  0
 20 17  1  0
 21 22  1  0
 22 18  1  0
 21 23  1  0
 12 24  1  1
  9 25  1  1
  5 26  1  1
 17 27  1  6
 20 28  1  6
 11 29  1  6
 10 30  1  6
  2 31  2  0
 21 32  1  1
 32 33  2  0
 32 34  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  32  33  34
M  SBL   1  1  35
M  SMT   1 COOH
M  SBV   1 35   -7.7787    3.7496
M  END
>  <MOL_ID>
marinedrugs-11-00136-s001

>  <DOI>
10.3390/md11010136

$$$$

File : marinedrugs-11-00136-s001-mod.mol

 34 37  0  0  0  0  0  0  0  0999 V2000
   -0.0179    1.4685    0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3026   -0.6883   -0.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4311    0.0080   -0.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4683    1.5058   -0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1211    2.1429    0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7501   -0.7347   -0.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5535   -0.1231   -1.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7031    1.3836   -1.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3186    2.0495   -1.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5384    1.9875   -2.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7198    3.4939   -1.8949 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3706    4.1591   -2.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4185    3.5672   -1.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9928    1.5096   -2.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6986    2.6627   -3.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8340    3.9285   -2.8412 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0453    5.2765   -2.7207 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8051    5.4067   -3.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6720    5.0365   -2.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0875    6.6642   -2.9504 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1785    5.6467   -3.6426 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7507    6.0121   -1.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1747    3.6563   -0.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1682    1.5689   -0.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1763    1.8940    1.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4142    4.2709   -3.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7924    6.2640   -1.9546 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0359    1.8649   -3.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8358    1.8082   -2.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0340   -0.6405    0.0495 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1494    7.1267   -3.9145 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1764    6.6876   -5.0398 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0653    8.0265   -3.5230 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  1  2  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 11 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
 18 19  2  0
 19 20  1  0
 20 17  1  0
 21 22  1  0
 22 18  1  0
 21 23  1  0
 12 24  1  0
  9 25  1  0
  5 26  1  0
 17 27  1  0
 20 28  1  0
 11 29  1  0
 10 30  1  0
  2 31  2  0
 21 32  1  0
 32 33  2  0
 32 34  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  32  33  34
M  SBL   1  1  35
M  SMT   1 COOH
M  SBV   1 35   -7.7787    3.7496
M  END
>  <MOL_ID>
marinedrugs-11-00136-s001-mod

>  <DOI>
10.3390/md11010136

$$$$

File : marinedrugs-11-00124-s012.mol

 29 31  0  0  0  0  0  0  0  0999 V2000
   -1.4286   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7141   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0004   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0004   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7141   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7148   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4293   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4293   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7148   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7141    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1430    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7148    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1438   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1430    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8575    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8575    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1430    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8583   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5727   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5720    1.6500    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    1.8418   -0.5230    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    2.1438   -0.8250    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   -3.5727    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8583    0.0000    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    2.1431   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8576   -2.0625    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  6 11  1  0
 11 12  1  0
 12 13  1  0
 10 14  2  0
  8 15  1  0
 12 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 13  1  0
 17 20  2  0
 15 21  1  0
 21 22  1  0
 18 23  1  0
  9 24  1  0
  9 25  1  0
 19 26  1  0
 26 27  1  0
  8 28  1  0
 28 29  1  0
M  ISO  5  23   2  24   2  25   2  27   2  29   2
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  26  27
M  SBL   1  1  28
M  SMT   1 OD
M  SBV   1 28   -8.2356    5.8781
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  28  29
M  SBL   2  1  30
M  SMT   2 OD
M  SBV   2 30   -6.8065    6.2906
M  END
>  <MOL_ID>
marinedrugs-11-00124-s012

>  <DOI>
10.3390/md11010124

$$$$

File : marinedrugs-11-00124-s012-mod.mol

 29 31  0  0  0  0  0  0  0  0999 V2000
   -0.0167    1.3816    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1986   -0.6930   -0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4008    0.0007   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3809    1.4050   -0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1655    2.0911    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5728   -0.6758   -0.0114 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7452   -0.0184   -0.4920 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9119    1.3228    0.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6592    2.1379   -0.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1455    3.5979    0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2499    4.1091   -1.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4580    4.2522   -1.9661 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7082    3.3299   -0.2507 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9685   -0.8985   -0.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1290    4.4096   -2.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2366    4.8911   -3.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5256    5.0342   -3.9734 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6076    4.7025   -3.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7610    5.1735   -4.0640 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8007   -2.2358   -0.9520 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0240   -3.1159   -0.6878 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6502    5.3966   -4.9831 H   1  0  0  0  0  0  0  0  0  0  0  0
    5.0213    1.1522    1.3081 H   1  0  0  0  0  0  0  0  0  0  0  0
    5.7861    1.8482   -0.1473 H   1  0  0  0  0  0  0  0  0  0  0  0
    3.8481    4.8339   -3.7383 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5568    4.5754   -3.1332 H   1  0  0  0  0  0  0  0  0  0  0  0
    4.6194    0.2146   -1.8962 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8634    0.7676   -2.1370 H   1  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  6 11  1  0
 11 12  1  0
 12 13  1  0
 10 14  2  0
  8 15  1  0
 12 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 13  1  0
 17 20  2  0
 15 21  1  0
 21 22  1  0
 18 23  1  0
  9 24  1  0
  9 25  1  0
 19 26  1  0
 26 27  1  0
  8 28  1  0
 28 29  1  0
M  ISO  5  23   2  24   2  25   2  27   2  29   2
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  26  27
M  SBL   1  1  28
M  SMT   1 OD
M  SBV   1 28   -8.2356    5.8781
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  28  29
M  SBL   2  1  30
M  SMT   2 OD
M  SBV   2 30   -6.8065    6.2906
M  END
>  <MOL_ID>
marinedrugs-11-00124-s012-mod

>  <DOI>
10.3390/md11010124

$$$$

File : marinedrugs-11-00124-s011.mol

 24 26  0  0  0  0  0  0  0  0999 V2000
   -1.4289   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  6 11  1  0
 11 12  1  0
 12 13  1  0
 10 14  2  0
  8 15  1  0
 12 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 13  1  0
 19 20  1  0
 17 21  2  0
 15 22  1  0
 22 23  1  0
  8 24  1  0
M  END
>  <MOL_ID>
marinedrugs-11-00124-s011

>  <DOI>
10.3390/md11010124

$$$$

File : marinedrugs-11-00124-s011-mod.mol

 24 26  0  0  0  0  0  0  0  0999 V2000
   -0.0167    1.3816    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1986   -0.6930   -0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4008    0.0007   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3809    1.4050   -0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1655    2.0911    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5728   -0.6758   -0.0114 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7452   -0.0184   -0.4920 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9119    1.3228    0.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6592    2.1379   -0.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1455    3.5979    0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2499    4.1091   -1.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4580    4.2522   -1.9661 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7082    3.3299   -0.2507 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9685   -0.8985   -0.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1290    4.4095   -2.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2365    4.8906   -3.4169 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5255    5.0334   -3.9737 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6076    4.7021   -3.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8481    4.8332   -3.7386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7610    5.1729   -4.0642 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8007   -2.2358   -0.9520 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0240   -3.1159   -0.6878 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6194    0.2146   -1.8962 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  6 11  1  0
 11 12  1  0
 12 13  1  0
 10 14  2  0
  8 15  1  0
 12 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 13  1  0
 19 20  1  0
 17 21  2  0
 15 22  1  0
 22 23  1  0
  8 24  1  0
M  END
>  <MOL_ID>
marinedrugs-11-00124-s011-mod

>  <DOI>
10.3390/md11010124

$$$$

File : marinedrugs-11-00124-s010.mol

 18 19  0  0  0  0  0  0  0  0999 V2000
   -1.9645   -0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9645   -1.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2500   -1.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5355   -1.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5355   -0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2500    0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1789   -1.5469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8934   -1.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8934   -0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1789    0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2500    0.9281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9645    1.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6789    0.9281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9645    2.1656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1789    0.9281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2500   -1.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9645   -2.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6789   -1.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  5  1  0
  6 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 10 15  2  0
  8 16  1  0
 16 17  1  0
 17 18  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  16  17  18
M  SBL   1  1  17
M  SMT   1 CH2CH2CH3
M  SBV   1 17   -7.7409    4.5581
M  END
>  <MOL_ID>
marinedrugs-11-00124-s010

>  <DOI>
10.3390/md11010124

$$$$

File : marinedrugs-11-00124-s010-mod.mol

 18 19  0  0  0  0  0  0  0  0999 V2000
   -0.0167    1.3829    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1969   -0.6921   -0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3981    0.0060   -0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3775    1.4104   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1635    2.0942    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5795   -0.6445   -0.0341 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7518   -0.0012   -0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8481    1.3406   -0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6668    2.1285   -0.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1414    3.6011    0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2438    4.1118   -1.4046 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2434    5.4328   -1.6427 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3263    3.3322   -2.3240 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7156    3.3467   -0.0157 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0202   -0.8148   -0.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3942   -1.2027    1.3757 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6819   -2.0287    1.3606 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  5  1  0
  6 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 10 15  2  0
  8 16  1  0
 16 17  1  0
 17 18  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  16  17  18
M  SBL   1  1  17
M  SMT   1 CH2CH2CH3
M  SBV   1 17   -7.7409    4.5581
M  END
>  <MOL_ID>
marinedrugs-11-00124-s010-mod

>  <DOI>
10.3390/md11010124

$$$$

File : marinedrugs-11-00124-s009.mol

 21 22  0  0  0  0  0  0  0  0999 V2000
   -3.2151    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  6  7  1  0
  7  8  1  0
  8  3  1  0
  7  9  2  0
  6 10  2  0
 10 11  1  0
 11 12  2  0
 12  9  1  0
  5 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17  9  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 17 21  2  0
M  END
>  <MOL_ID>
marinedrugs-11-00124-s009

>  <DOI>
10.3390/md11010124

$$$$

File : marinedrugs-11-00124-s009-mod.mol

 21 22  0  0  0  0  0  0  0  0999 V2000
   -0.0187    1.5258    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4161   -2.6124    0.2283 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8700   -2.0108    1.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7421   -0.5109    1.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5709   -5.0475    2.4864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5571   -4.2350    1.9703 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5643   -2.7601    2.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5477   -4.7868    1.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5632   -6.4053    2.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5380   -6.9630    1.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5412   -6.1615    0.8723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3386   -0.4987    0.0122 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5056   -6.6839    0.0876 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4843   -5.9391   -0.4372 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5866   -4.6144   -0.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6237   -3.9570    0.5846 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5179   -6.6129   -1.3025 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6204   -7.1984   -0.4178 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6698   -7.8825   -1.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6847   -2.7581    0.7978 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  6  7  1  0
  7  8  1  0
  8  3  1  0
  7  9  2  0
  6 10  2  0
 10 11  1  0
 11 12  2  0
 12  9  1  0
  5 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17  9  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 17 21  2  0
M  END
>  <MOL_ID>
marinedrugs-11-00124-s009-mod

>  <DOI>
10.3390/md11010124

$$$$

File : marinedrugs-11-00124-s008.mol

 23 25  0  0  0  0  0  0  0  0999 V2000
   -2.8579    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  7  8  1  0
  8  9  1  0
  9  4  1  0
  8 10  2  0
  7 11  2  0
 11 12  1  0
 12 13  2  0
 13 10  1  0
  6 14  1  0
  2 15  2  0
 13 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 10  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 19 23  2  0
M  END
>  <MOL_ID>
marinedrugs-11-00124-s008

>  <DOI>
10.3390/md11010124

$$$$

File : marinedrugs-11-00124-s008-mod.mol

 23 25  0  0  0  0  0  0  0  0999 V2000
   -0.0169    1.3961    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1735   -0.6630   -0.0123 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3431   -0.0074   -0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3876    1.3382   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1852    2.0799    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8824   -0.3758    2.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0085   -1.1645    1.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6305   -0.7905   -0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4772   -2.3105    1.9626 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2316   -0.7190    3.3885 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7127   -1.8504    3.9816 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8299   -2.6592    3.2766 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2093    3.4335    0.0085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0468   -0.6272    0.0087 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3094   -3.7710    3.8351 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4582   -4.5696    3.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0538   -4.3307    1.9220 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5375   -3.1857    1.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9292   -5.7906    3.8901 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9228   -6.9430    3.7306 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3858   -8.1826    4.4488 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1930   -2.9375    0.0925 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  7  8  1  0
  8  9  1  0
  9  4  1  0
  8 10  2  0
  7 11  2  0
 11 12  1  0
 12 13  2  0
 13 10  1  0
  6 14  1  0
  2 15  2  0
 13 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 10  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 19 23  2  0
M  END
>  <MOL_ID>
marinedrugs-11-00124-s008-mod

>  <DOI>
10.3390/md11010124

$$$$

File : marinedrugs-11-00124-s007.mol

 26 29  0  0  0  0  0  0  0  0999 V2000
   -1.7862    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -2.6812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  9  1  0
  7 14  2  0
 14 15  1  0
 15 16  2  0
 16 10  1  0
 13 17  1  0
  6 18  1  0
 11 19  1  0
  2 20  2  0
 16 21  1  0
 17 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 17  1  0
M  END
>  <MOL_ID>
marinedrugs-11-00124-s007

>  <DOI>
10.3390/md11010124

$$$$

File : marinedrugs-11-00124-s007-mod.mol

 26 29  0  0  0  0  0  0  0  0999 V2000
   -0.0169    1.3927    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1708   -0.6696   -0.0127 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3476   -0.0147   -0.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3865    1.3612   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1842    2.0873    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2544   -1.5604    2.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0268   -1.5369    1.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6024   -0.7765   -0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2421   -2.2599    1.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0199   -2.2349   -0.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091   -1.5147   -1.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4161   -0.7885   -1.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6761   -2.2786    3.3853 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8679   -2.9942    3.3471 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6542   -2.9938    2.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0085   -0.0261   -2.3815 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1972    3.4418    0.0091 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1849   -2.9280   -0.1399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0487   -0.6245    0.0091 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8162   -3.6955    2.1886 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9103    0.8391   -3.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5249    1.5462   -4.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2470    1.3984   -4.6304 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3479    0.5421   -4.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7233   -0.1748   -2.9026 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  9  1  0
  7 14  2  0
 14 15  1  0
 15 16  2  0
 16 10  1  0
 13 17  1  0
  6 18  1  0
 11 19  1  0
  2 20  2  0
 16 21  1  0
 17 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 17  1  0
M  END
>  <MOL_ID>
marinedrugs-11-00124-s007-mod

>  <DOI>
10.3390/md11010124

$$$$

File : marinedrugs-11-00124-s006.mol

 27 30  0  0  0  0  0  0  0  0999 V2000
   -1.7862    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -2.6812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -2.6812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  9  1  0
  7 14  1  0
 14 15  1  0
 15 16  1  0
 16 10  1  0
 13 17  1  0
  6 18  1  0
 11 19  1  0
 14 20  1  0
  2 21  2  0
 16 22  2  0
 17 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 17  1  0
M  END
>  <MOL_ID>
marinedrugs-11-00124-s006

>  <DOI>
10.3390/md11010124

$$$$

File : marinedrugs-11-00124-s006-mod.mol

 27 30  0  0  0  0  0  0  0  0999 V2000
   -0.0169    1.3942    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1725   -0.6663   -0.0123 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3467   -0.0091   -0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3866    1.3531   -0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1852    2.0845    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1201   -1.4697    2.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9985   -1.4926    1.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6071   -0.7731   -0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1920   -2.2140    1.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9968   -2.2101   -0.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6046   -1.4933   -1.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4146   -0.7755   -1.1906 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3745   -2.6851    3.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8693   -2.7641    3.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6146   -2.9906    2.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9939   -0.0119   -2.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2025    3.4388    0.0086 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1581   -2.9085   -0.1081 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6195   -2.5608    4.4087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0477   -0.6259    0.0087 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5285   -3.7854    2.1717 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8866    0.8593   -3.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4886    1.5680   -4.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2070    1.4159   -4.6256 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3169    0.5538   -4.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7049   -0.1652   -2.8985 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  9  1  0
  7 14  1  0
 14 15  1  0
 15 16  1  0
 16 10  1  0
 13 17  1  0
  6 18  1  0
 11 19  1  0
 14 20  1  0
  2 21  2  0
 16 22  2  0
 17 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 17  1  0
M  END
>  <MOL_ID>
marinedrugs-11-00124-s006-mod

>  <DOI>
10.3390/md11010124

$$$$

File : marinedrugs-11-00124-s005.mol

 21 23  0  0  0  0  0  0  0  0999 V2000
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  1  0
  7  8  1  0
  8  4  1  0
  2  9  1  0
  6 10  2  0
  7 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15  7  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 15  1  0
 19 20  2  0
 17 21  1  0
M  END
>  <MOL_ID>
marinedrugs-11-00124-s005

>  <DOI>
10.3390/md11010124

$$$$

File : marinedrugs-11-00124-s005-mod.mol

 21 23  0  0  0  0  0  0  0  0999 V2000
   -0.0164    1.3555    0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1630   -0.6740   -0.0127 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3454   -0.0431   -0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4142    1.3002   -0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097    2.0546    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9882   -1.2322    1.3736 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6173   -0.8512   -0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1632   -0.6876    0.0099 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2350    3.2765    0.0075 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8773   -0.4605    2.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2200   -0.8103    3.3876 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6792   -1.9313    3.9810 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7804   -2.7226    3.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4300   -2.3640    1.9644 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2377   -3.8236    3.8353 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3700   -4.6048    3.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9699   -4.3579    1.9229 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4735   -3.2209    1.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1330   -2.9655    0.0947 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8167   -5.8146    3.8913 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  1  0
  7  8  1  0
  8  4  1  0
  2  9  1  0
  6 10  2  0
  7 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15  7  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 15  1  0
 19 20  2  0
 17 21  1  0
M  END
>  <MOL_ID>
marinedrugs-11-00124-s005-mod

>  <DOI>
10.3390/md11010124

$$$$

File : marinedrugs-11-00124-s004.mol

 22 24  0  0  0  0  0  0  0  0999 V2000
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  1  0
  7  8  1  0
  8  4  1  0
  2  9  1  0
  6 10  2  0
  7 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15  7  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 15  1  0
 19 20  2  0
 17 21  1  0
 17 22  1  0
M  END
>  <MOL_ID>
marinedrugs-11-00124-s004

>  <DOI>
10.3390/md11010124

$$$$

File : marinedrugs-11-00124-s004-mod.mol

 22 24  0  0  0  0  0  0  0  0999 V2000
   -0.0164    1.3555    0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1630   -0.6740   -0.0127 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3454   -0.0431   -0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4142    1.3002   -0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097    2.0546    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9882   -1.2322    1.3736 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6173   -0.8512   -0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1632   -0.6876    0.0099 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2350    3.2765    0.0075 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8779   -0.4596    2.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2188   -0.8104    3.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6780   -1.9346    3.9780 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7829   -2.7287    3.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4287   -2.3660    1.9648 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2632   -3.8372    3.8513 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0318   -4.3576    3.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1432   -4.5587    1.8329 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4669   -3.2035    1.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9621   -2.8319    0.1881 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7343   -5.6995    4.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9755   -3.4377    3.6342 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  1  0
  7  8  1  0
  8  4  1  0
  2  9  1  0
  6 10  2  0
  7 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15  7  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 15  1  0
 19 20  2  0
 17 21  1  0
 17 22  1  0
M  END
>  <MOL_ID>
marinedrugs-11-00124-s004-mod

>  <DOI>
10.3390/md11010124

$$$$

File : marinedrugs-11-00124-s003.mol

 21 23  0  0  0  0  0  0  0  0999 V2000
   -1.7862    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  1  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  9  1  0
  7 14  2  0
 14 15  1  0
 15 16  2  0
 16 10  1  0
 13 17  1  0
 11 18  1  0
  2 19  1  0
  6 20  2  0
 16 21  1  0
M  END
>  <MOL_ID>
marinedrugs-11-00124-s003

>  <DOI>
10.3390/md11010124

$$$$

File : marinedrugs-11-00124-s003-mod.mol

 21 23  0  0  0  0  0  0  0  0999 V2000
   -0.0163    1.3535    0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1621   -0.6778   -0.0127 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3493   -0.0447   -0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4123    1.3174   -0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2084    2.0597    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2315   -1.6080    2.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0029   -1.5979    1.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5933   -0.8308   -0.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2052   -2.3421    1.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9784   -2.3279   -0.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5702   -1.5956   -1.1861 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3991   -0.8570   -1.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6417   -2.3337    3.3865 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8213   -3.0695    3.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6060   -3.0837    2.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9942   -0.0730   -2.3909 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1319   -3.0390   -0.1481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1643   -0.6861    0.0099 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2265    3.2825    0.0076 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7555   -3.8056    2.1877 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  1  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  9  1  0
  7 14  2  0
 14 15  1  0
 15 16  2  0
 16 10  1  0
 13 17  1  0
 11 18  1  0
  2 19  1  0
  6 20  2  0
 16 21  1  0
M  END
>  <MOL_ID>
marinedrugs-11-00124-s003-mod

>  <DOI>
10.3390/md11010124

$$$$

File : marinedrugs-11-00124-s002.mol

 22 24  0  0  0  0  0  0  0  0999 V2000
   -1.7862    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  1  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  9  1  0
  7 14  1  0
 14 15  1  0
 15 16  1  0
 16 10  1  0
 13 17  1  0
 14 18  1  0
 11 19  1  0
  2 20  1  0
  6 21  2  0
 16 22  2  0
M  END
>  <MOL_ID>
marinedrugs-11-00124-s002

>  <DOI>
10.3390/md11010124

$$$$

File : marinedrugs-11-00124-s002-mod.mol

 22 24  0  0  0  0  0  0  0  0999 V2000
   -0.0163    1.3541    0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1620   -0.6772   -0.0122 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3486   -0.0447   -0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4128    1.3141   -0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    2.0590    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0974   -1.5227    2.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9734   -1.5615    1.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5964   -0.8343   -0.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1522   -2.3052    1.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9510   -2.3133   -0.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5619   -1.5833   -1.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3963   -0.8511   -1.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3301   -2.7432    3.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8235   -2.8509    3.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5629   -3.0908    2.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9789   -0.0635   -2.3982 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5791   -2.6052    4.4104 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0994   -3.0320   -0.1202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1641   -0.6863    0.0095 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2276    3.2815    0.0080 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4617   -3.9022    2.1676 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  1  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  9  1  0
  7 14  1  0
 14 15  1  0
 15 16  1  0
 16 10  1  0
 13 17  1  0
 14 18  1  0
 11 19  1  0
  2 20  1  0
  6 21  2  0
 16 22  2  0
M  END
>  <MOL_ID>
marinedrugs-11-00124-s002-mod

>  <DOI>
10.3390/md11010124

$$$$

File : marinedrugs-11-00114-s006.mol

 34 38  0  0  0  0  0  0  0  0999 V2000
   -3.3936   -0.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3936   -1.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6792   -2.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9647   -1.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9647   -0.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6792   -0.5809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2502   -2.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5357   -1.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5357   -0.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2502   -0.5809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1787   -0.5809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1787    0.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5357    0.6566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2502    0.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9633   -0.8358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4483   -0.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9633    0.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2989    1.2527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1787    1.0691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5357   -0.1684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9647   -0.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0958   -2.8143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1081   -2.2309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7602    0.7126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7155    1.8361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1787   -1.4059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0917   -2.9454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0958    1.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6792    0.8829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3936    1.2954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3936    2.1204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3936    2.9454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1081    2.5329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6792    2.5329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 11 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
 18 17  1  0
 12 19  1  1
  9 20  1  1
 10 21  1  1
  5 21  1  1
  3 22  1  1
  2 23  1  1
 17 24  1  6
 18 25  1  6
 11 26  1  6
  3 27  1  6
 18 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
M  END
>  <MOL_ID>
marinedrugs-11-00114-s006

>  <DOI>
10.3390/md11010114

$$$$

File : marinedrugs-11-00114-s006-mod.mol

 34 38  0  0  0  0  0  0  0  0999 V2000
    2.4763    0.6736    0.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5928   -0.8484    0.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0294   -1.3253   -1.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3617   -0.7055   -1.5118 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4059    0.7968   -1.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8592    1.2764    0.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7481   -1.0963   -2.9165 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2402   -0.2311   -4.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4479    1.2458   -3.8905 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4356    1.7685   -2.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5398    2.0906   -4.7387 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0116    3.5599   -4.6890 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0001    4.1322   -3.3032 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7010    3.0981   -2.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6019    1.8358   -6.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8983    3.1120   -6.8116 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1299    4.2222   -5.7522 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8750    5.4000   -6.3845 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4560    3.6698   -5.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4835    1.4011   -4.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7230    1.5144   -1.6631 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1921   -2.8547   -1.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5431   -1.2839    1.2600 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1908    4.5522   -5.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1294    6.4718   -5.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0690    1.9476   -4.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9213   -1.0136   -2.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0292    5.9915   -7.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8128    7.0703   -8.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9525    7.0363   -9.5183 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1765    6.0340  -10.3334 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8913    5.8319   -9.7421 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0047    6.5601  -11.7597 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9365    4.7065  -10.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 11 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
 18 17  1  0
 12 19  1  0
  9 20  1  0
 10 21  1  0
  5 21  1  0
  3 22  1  0
  2 23  1  0
 17 24  1  0
 18 25  1  0
 11 26  1  0
  3 27  1  0
 18 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
M  END
>  <MOL_ID>
marinedrugs-11-00114-s006-mod

>  <DOI>
10.3390/md11010114

$$$$

File : marinedrugs-11-00114-s005.mol

 34 38  0  0  0  0  0  0  0  0999 V2000
   -3.7509   -0.4388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7509   -1.2638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0364   -1.6763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3219   -1.2638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3219   -0.4388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0364   -0.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6075   -1.6763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8930   -1.2638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8930   -0.4388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6075   -0.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1785   -0.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1785    0.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8930    1.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6075    0.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6061   -0.2812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0910    0.3862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6061    1.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9417    1.8074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1785    1.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8930    0.3862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3219    0.3862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4530   -2.2596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4653   -1.6763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    1.2672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3583    2.3907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1785   -0.8513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4489   -2.3907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7386    2.0209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3219    1.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0364    1.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7509    1.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4653    1.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7509    0.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4653    1.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 11 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
 18 17  1  0
 12 19  1  1
  9 20  1  1
 10 21  1  1
  5 21  1  1
  3 22  1  1
  2 23  1  1
 17 24  1  6
 18 25  1  6
 11 26  1  6
  3 27  1  6
 18 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
M  END
>  <MOL_ID>
marinedrugs-11-00114-s005

>  <DOI>
10.3390/md11010114

$$$$

File : marinedrugs-11-00114-s005-mod.mol

 34 38  0  0  0  0  0  0  0  0999 V2000
   -0.0191    1.7993    0.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0121    0.2752    0.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6432   -0.3151   -1.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0584    0.2119   -1.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1511    1.7226   -1.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4170    2.3186    0.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6478   -0.2912   -2.6145 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3822    0.5188   -3.8518 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6481    1.9908   -3.7619 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4293    2.6100   -2.3809 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9426    2.8178   -4.7993 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4839    4.2632   -4.7581 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2772    4.9283   -3.4303 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7447    3.9853   -2.3560 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2404    2.4572   -6.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7117    3.7249   -7.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8292    4.8924   -5.9917 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7352    5.9881   -6.5583 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9981    4.2693   -5.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7356    2.0725   -3.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5520    2.3499   -1.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7017   -1.8413   -0.9067 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7620   -0.1374    1.3036 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8530    5.2947   -5.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8725    7.1165   -5.5342 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4166    2.7733   -4.6230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2647   -0.0204   -2.2953 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1228    6.5406   -7.8469 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0724    7.5311   -8.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4624    7.3733   -9.7106 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4120    8.3638  -10.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7392    9.3755   -9.3789 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6886    7.6418  -10.7694 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7492    9.0084  -11.5527 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 11 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
 18 17  1  0
 12 19  1  0
  9 20  1  0
 10 21  1  0
  5 21  1  0
  3 22  1  0
  2 23  1  0
 17 24  1  0
 18 25  1  0
 11 26  1  0
  3 27  1  0
 18 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
M  END
>  <MOL_ID>
marinedrugs-11-00114-s005-mod

>  <DOI>
10.3390/md11010114

$$$$

File : marinedrugs-11-00114-s004.mol

 26 28  0  0  0  0  0  0  0  0999 V2000
   -1.5019   -1.8393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6769   -1.8393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3057   -1.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0894   -0.5698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8732   -1.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4088   -0.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2338   -0.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6463    0.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2338    0.7240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4088    0.7240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1746    1.3074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1719    1.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8938    1.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6982    0.9244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0588    0.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5876   -0.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1719    0.3263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1746    0.1406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2644   -2.5538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6769    0.1447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4713    0.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1719    1.9763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8838    0.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8938    2.5538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8838    0.7240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8838   -0.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  5 16  1  0
 15 16  1  0
 12 17  1  0
 15 17  1  0
 10 18  2  0
  2 19  2  0
  4 20  1  6
  8 21  1  6
 15 23  1  1
 13 24  2  0
  5  1  1  1
 21 25  1  0
 21 26  2  0
 12 22  1  6
M  END
>  <MOL_ID>
marinedrugs-11-00114-s004

>  <DOI>
10.3390/md11010114

$$$$

File : marinedrugs-11-00114-s004-mod.mol

 26 28  0  0  0  0  0  0  0  0999 V2000
   -1.5019   -1.8393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6769   -1.8393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3057   -1.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0894   -0.5698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8732   -1.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4088   -0.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2338   -0.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6463    0.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2338    0.7240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4088    0.7240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1746    1.3074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1719    1.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8938    1.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6982    0.9244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0588    0.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5876   -0.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1719    0.3263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1746    0.1406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2644   -2.5538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6769    0.1447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4713    0.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1719    1.9763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8838    0.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8938    2.5538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8838    0.7240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8838   -0.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  5 16  1  0
 15 16  1  0
 12 17  1  0
 15 17  1  0
 10 18  2  0
  2 19  2  0
  4 20  1  6
  8 21  1  6
 15 23  1  1
 13 24  2  0
  5  1  1  1
 21 25  1  0
 21 26  2  0
 12 22  1  6
M  END
>  <MOL_ID>
marinedrugs-11-00114-s004-mod

>  <DOI>
10.3390/md11010114

$$$$

File : marinedrugs-11-00114-s003.mol

 26 28  0  0  0  0  0  0  0  0999 V2000
   -1.5019   -1.8393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6769   -1.8393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3057   -1.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0894   -0.5698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8732   -1.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4088   -0.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2338   -0.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6463    0.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2338    0.7240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4088    0.7240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1746    1.3074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1719    1.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8938    1.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6982    0.9244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0588    0.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5876   -0.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1719    0.3263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1746    0.1406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2644   -2.5538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6769    0.1447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4713    0.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1719    1.9763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8838    0.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8938    2.5538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8838    0.7240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8838   -0.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  5 16  1  0
 15 16  1  0
 12 17  1  0
 15 17  1  0
 10 18  2  0
  2 19  2  0
  4 20  1  6
  8 21  1  6
 12 22  1  1
 15 23  1  1
 13 24  2  0
  5  1  1  1
 21 25  1  0
 21 26  2  0
M  END
>  <MOL_ID>
marinedrugs-11-00114-s003

>  <DOI>
10.3390/md11010114

$$$$

File : marinedrugs-11-00114-s003-mod.mol

 26 28  0  0  0  0  0  0  0  0999 V2000
   -1.5019   -1.8393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6769   -1.8393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3057   -1.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0894   -0.5698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8732   -1.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4088   -0.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2338   -0.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6463    0.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2338    0.7240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4088    0.7240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1746    1.3074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1719    1.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8938    1.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6982    0.9244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0588    0.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5876   -0.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1719    0.3263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1746    0.1406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2644   -2.5538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6769    0.1447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4713    0.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1719    1.9763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8838    0.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8938    2.5538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8838    0.7240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8838   -0.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  5 16  1  0
 15 16  1  0
 12 17  1  0
 15 17  1  0
 10 18  2  0
  2 19  2  0
  4 20  1  6
  8 21  1  6
 12 22  1  1
 15 23  1  1
 13 24  2  0
  5  1  1  1
 21 25  1  0
 21 26  2  0
M  END
>  <MOL_ID>
marinedrugs-11-00114-s003-mod

>  <DOI>
10.3390/md11010114

$$$$

File : marinedrugs-11-00114-s002.mol

 24 26  0  0  0  0  0  0  0  0999 V2000
   -0.7888    2.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7888    1.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0362    1.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0362    2.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5734    2.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0583    1.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5734    1.1909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8208    1.1909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3058    1.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8208    2.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9859    0.4765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2333    0.4765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8208   -0.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2333   -0.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8208   -1.6669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2333   -2.3814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6458   -3.0959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8208   -3.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0583   -2.3814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0583    0.4765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0362    3.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0362    0.6209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7888    0.6209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7888    3.0959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  1  1  0
  1  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  3  8  1  0
  8  9  1  0
  9 10  1  0
 10  4  1  0
  7 11  2  0
  8 12  1  6
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 12 20  1  1
  4 21  1  6
  3 22  1  6
  2 23  1  1
  1 24  1  1
M  END
>  <MOL_ID>
marinedrugs-11-00114-s002

>  <DOI>
10.3390/md11010114

$$$$

File : marinedrugs-11-00114-s002-mod.mol

 24 26  0  0  0  0  0  0  0  0999 V2000
   -0.0169    1.5664    0.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0236    0.0227    0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3527    0.0930   -0.6617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5166    1.4851   -0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6359    1.9861   -1.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5519    0.8254   -1.7176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1517   -0.3817   -0.9021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3968   -0.8254   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1492    0.0341    1.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1614    1.1799    1.3680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6906   -1.5732   -0.9780 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3742   -1.3502   -1.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6052   -2.1429   -2.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5475   -2.5553   -3.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6529   -3.8178   -3.5484 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5952   -4.2303   -4.6497 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2544   -3.0743   -5.1704 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6362   -5.2033   -4.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8052   -4.9138   -5.7676 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4054   -2.2607   -0.3852 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2165    2.5581   -0.8409 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3436    0.0759   -1.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0322   -0.4636    0.9903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4428    2.0393    0.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  1  1  0
  1  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  3  8  1  0
  8  9  1  0
  9 10  1  0
 10  4  1  0
  7 11  2  0
  8 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 12 20  1  0
  4 21  1  0
  3 22  1  0
  2 23  1  0
  1 24  1  0
M  END
>  <MOL_ID>
marinedrugs-11-00114-s002-mod

>  <DOI>
10.3390/md11010114

$$$$

File : marinedrugs-11-00033-s005.mol

 14 14  0  0  0  0  0  0  0  0999 V2000
   -2.1434    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  8  1  0
  8  5  1  0
  9  7  1  0
  8 10  2  0
  6 11  1  0
  9 12  1  0
 12 13  2  0
 12 14  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  12  13  14
M  SBL   1  1  12
M  SMT   1 COOH
M  SBV   1 12   -6.6339    3.5475
M  END
>  <MOL_ID>
marinedrugs-11-00033-s005

>  <DOI>
10.3390/md11010033

$$$$

File : marinedrugs-11-00033-s005-mod.mol

 14 14  0  0  0  0  0  0  0  0999 V2000
   -0.0166    1.3763    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2064   -0.6904   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3989   -0.0023   -0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3964    1.3978   -0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1735    2.0883    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9727    1.3930   -0.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6634    2.1390   -0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1299    2.3939   -0.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6565    3.3520   -0.0143 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1565    3.4442    0.0091 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4392    1.6479   -0.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4460    0.4396   -0.0646 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5978    2.3256   -0.0650 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  8  1  0
  8  5  1  0
  9  7  1  0
  8 10  2  0
  6 11  1  0
  9 12  1  0
 12 13  2  0
 12 14  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  12  13  14
M  SBL   1  1  12
M  SMT   1 COOH
M  SBV   1 12   -6.6339    3.5475
M  END
>  <MOL_ID>
marinedrugs-11-00033-s005-mod

>  <DOI>
10.3390/md11010033

$$$$

File : marinedrugs-11-00033-s004.mol

 13 13  0  0  0  0  0  0  0  0999 V2000
   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  8  1  0
  8  5  1  0
  9 10  2  0
 10 11  1  0
 11  7  1  0
 10 12  1  0
  2 13  1  0
M  END
>  <MOL_ID>
marinedrugs-11-00033-s004

>  <DOI>
10.3390/md11010033

$$$$

File : marinedrugs-11-00033-s004-mod.mol

 13 13  0  0  0  0  0  0  0  0999 V2000
   -0.0167    1.3831    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2141   -0.6789   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3989    0.0314   -0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3774    1.4139   -0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1708    2.0889    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0963    2.4560   -1.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6714    2.1863   -0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3923    3.2541   -3.6894 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9224    3.5590   -2.6420 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3542    3.2069   -1.4717 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2163    4.3314   -2.6492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1648   -0.7006    0.0099 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  8  1  0
  8  5  1  0
  9 10  2  0
 10 11  1  0
 11  7  1  0
 10 12  1  0
  2 13  1  0
M  END
>  <MOL_ID>
marinedrugs-11-00033-s004-mod

>  <DOI>
10.3390/md11010033

$$$$

File : marinedrugs-11-00033-s003.mol

 21 23  0  0  0  0  0  0  0  0999 V2000
   -1.8659    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1514   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4369   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4369    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1514    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9920   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9920    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2775    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7065   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4209   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4209    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7065    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6505    0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1354    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6505   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1514    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1514   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1354   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4369    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0794   -1.2094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  7  8  2  0
  8  9  1  0
  9  5  1  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  1 14  1  0
 14 15  1  0
 15 16  1  0
 16  2  1  0
  6 17  2  0
  3 18  2  0
 11 19  1  0
  5 20  1  6
  2 21  1  6
M  END
>  <MOL_ID>
marinedrugs-11-00033-s003

>  <DOI>
10.3390/md11010033

$$$$

File : marinedrugs-11-00033-s003-mod.mol

 21 23  0  0  0  0  0  0  0  0999 V2000
   -0.0180    1.4731    0.0101 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1995   -0.4464    0.8061 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3134    0.3092    0.8269 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4261    1.5470    0.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0837    2.2420    0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6412    2.0767   -0.4245 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8151    1.8325    0.6567 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4505    2.4687    0.7211 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8929    1.4932   -0.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3186    0.6653    0.5384 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4923    0.4207    1.6192 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2406    1.0043    1.6784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4306    1.8760    0.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0545    0.8408    1.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2942   -0.4625    0.6924 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0046    3.4513   -0.0416 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1583   -1.4830    1.4344 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2962    0.2089    0.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7533    1.3144   -0.9571 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0651   -0.3816   -1.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  7  8  2  0
  8  9  1  0
  9  5  1  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  1 14  1  0
 14 15  1  0
 15 16  1  0
 16  2  1  0
  6 17  2  0
  3 18  2  0
 11 19  1  0
  5 20  1  0
  2 21  1  0
M  END
>  <MOL_ID>
marinedrugs-11-00033-s003-mod

>  <DOI>
10.3390/md11010033

$$$$

File : marinedrugs-11-00033-s002.mol

 17 18  0  0  0  0  0  0  0  0999 V2000
   -2.8584    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8584    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1439   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1439    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4294    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4294    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7152   -0.4140    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0005    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0005    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4294    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4294    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1439   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8584    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8584    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1439    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1439   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  5  9  1  0
 11 12  1  0
 12  9  1  0
 10 13  1  0
 13 14  1  0
 15 16  1  0
 16 11  1  0
 13 17  2  0
 11 10  1  1
M  END
>  <MOL_ID>
marinedrugs-11-00033-s002

>  <DOI>
10.3390/md11010033

$$$$

File : marinedrugs-11-00033-s002-mod.mol

 17 18  0  0  0  0  0  0  0  0999 V2000
   -0.0167    1.3837    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1966   -0.6906   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1509    2.0938    0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3725    1.4186   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3970    0.0118   -0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7195   -0.3712   -0.0350 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5243    0.7354   -0.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7731    1.8478   -0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9852    3.8517    1.9718 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3391    3.7850    1.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2752    3.2687   -0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7994    3.7810    3.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4066    3.8496    3.8762 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2369    6.0383    0.5486 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9653    5.1810    1.4299 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7532    3.6622    4.0445 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  5  9  1  0
 11 12  1  0
 12  9  1  0
 10 13  1  0
 13 14  1  0
 15 16  1  0
 16 11  1  0
 13 17  2  0
 11 10  1  0
M  END
>  <MOL_ID>
marinedrugs-11-00033-s002-mod

>  <DOI>
10.3390/md11010033

$$$$

File : marinedrugs-11-00033-s001.mol

 17 19  0  0  0  0  0  0  0  0999 V2000
   -3.2156    0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2156   -0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5011   -0.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5011    0.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7867    0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7867   -0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0724   -0.8257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568   -0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568    0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0722   -0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0722    0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3577    0.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7867   -0.8243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5011   -0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5011    0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7867    0.8257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2156    0.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  5  9  1  0
 10 11  2  0
 11 12  1  0
 12  9  1  0
 10 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 15 17  1  0
M  END
>  <MOL_ID>
marinedrugs-11-00033-s001

>  <DOI>
10.3390/md11010033

$$$$

File : marinedrugs-11-00033-s001-mod.mol

 17 19  0  0  0  0  0  0  0  0999 V2000
   -0.0167    1.3837    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1966   -0.6906   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1509    2.0938    0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3725    1.4186   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3970    0.0118   -0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7195   -0.3712   -0.0350 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5243    0.7354   -0.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7731    1.8478   -0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4536    3.5221    2.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3382    3.7773    1.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2752    3.2687   -0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5087    3.9677    3.4152 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4984    4.6569    3.9152 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3826    4.9122    3.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3276    4.4666    1.8948 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2301    5.6978    3.7079 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  5  9  1  0
 10 11  2  0
 11 12  1  0
 12  9  1  0
 10 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 15 17  1  0
M  END
>  <MOL_ID>
marinedrugs-11-00033-s001-mod

>  <DOI>
10.3390/md11010033

$$$$

File : marinedrugs-11-00001-s005.mol

 59 61  0  0  0  0  0  0  0  0999 V2000
   -2.8579    1.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.7557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.1682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.4057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.9932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.4057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.4057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.0693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.4818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2135   -1.2787    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0385   -1.2787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4510   -1.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.4057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    1.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    1.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.7557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.0693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.4818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.0693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.4818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5765   -1.4924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.4057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    3.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    3.6432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    3.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    2.4057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    1.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    3.6432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2521   -0.4818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4510   -2.8182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1655   -3.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8800   -2.8182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5944   -3.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5944   -4.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8800   -4.4682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1655   -4.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.6432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.4682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.6432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.2307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.1682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.4057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.7557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.4057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.7557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.4057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    1.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.4057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  4  5  2  0
  5  6  1  0
  6  1  1  0
  7  8  1  0
  8  5  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  7  1  0
  9 13  1  0
 14 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
  1 18  1  0
 18 19  1  0
 20 21  1  0
 21  2  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 22 25  1  0
 23 26  1  0
 26 17  1  0
 19 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
 30 33  1  0
 16 34  2  0
 17 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 36  1  0
  8 42  1  0
 42 43  1  0
 43 44  1  0
 45 42  1  0
 12 46  2  0
 47 48  2  0
 48 49  1  0
 49 11  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 48  1  0
 51 54  1  0
 55 56  1  0
 56 57  1  0
 57 52  1  0
 58 59  1  0
 59 56  1  0
M  END
>  <MOL_ID>
marinedrugs-11-00001-s005

>  <DOI>
10.3390/md11010001

$$$$

File : marinedrugs-11-00001-s005-mod.mol

 59 61  0  0  0  0  0  0  0  0999 V2000
   -0.1477    1.5010   -0.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0565   -0.0008   -0.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8402   -0.5989   -0.6357 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7016    0.7833   -1.9961 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0419    1.6553   -1.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1964    2.0724   -0.2618 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3898    1.2164   -1.6646 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4110    2.2742   -1.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4014   -2.3250    0.4977 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7208   -0.8305    0.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2186   -0.2674   -0.9077 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1929    0.8048   -0.6443 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7677   -2.6427    1.8506 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2624   -4.0869    1.8501 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9968   -4.1438    2.6204 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8650   -4.2501    1.8603 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5281   -4.3142    2.5520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9607    1.8945   -1.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1599    3.4114   -1.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0466    0.0121    1.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0080   -0.6749    0.6369 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9088   -2.1524    0.5729 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1548   -2.6069    1.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7158   -1.8083    2.2589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2524   -2.7742    0.9589 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4752   -3.9303    1.5898 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9608    3.7989   -2.6310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3407    3.8506   -2.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0771    4.2056   -3.6746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4309    4.5104   -4.8638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0462    4.4578   -4.9314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3141    4.1077   -3.8134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1531    4.8595   -5.9608 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9361   -4.2916    0.6503 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2750   -5.7394    3.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0035   -5.7744    3.8447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2059   -6.0283    3.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3786   -6.0604    3.9429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3488   -5.8391    5.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1463   -5.5862    5.9402 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0270   -5.5584    5.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4054    3.3237   -2.4550 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7995    3.9415   -2.5805 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1337    4.7106   -1.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0202    2.6608   -3.7790 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0845    1.2945    0.4599 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2997    0.0075   -3.5892 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2856    0.3983   -2.9946 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3436    0.3050   -1.6514 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0371   -1.1951   -5.0432 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7021   -0.2762   -5.7527 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2576    1.0264   -5.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3206    0.9249   -3.6788 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7258   -0.4157   -7.0875 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2928    3.7893   -5.7229 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6539    3.4928   -5.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1779    2.1534   -5.6120 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1799    5.9213   -4.8292 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6397    4.6039   -5.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  4  5  2  0
  5  6  1  0
  6  1  1  0
  7  8  1  0
  8  5  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  7  1  0
  9 13  1  0
 14 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
  1 18  1  0
 18 19  1  0
 20 21  1  0
 21  2  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 22 25  1  0
 23 26  1  0
 26 17  1  0
 19 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
 30 33  1  0
 16 34  2  0
 17 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 36  1  0
  8 42  1  0
 42 43  1  0
 43 44  1  0
 45 42  1  0
 12 46  2  0
 47 48  2  0
 48 49  1  0
 49 11  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 48  1  0
 51 54  1  0
 55 56  1  0
 56 57  1  0
 57 52  1  0
 58 59  1  0
 59 56  1  0
M  END
>  <MOL_ID>
marinedrugs-11-00001-s005-mod

>  <DOI>
10.3390/md11010001

$$$$

File : marinedrugs-11-00001-s004.mol

 61 64  0  0  0  0  0  0  0  0999 V2000
   -2.8579    1.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.7557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.1682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.4057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.9932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.4057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.4057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.0693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.4818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2135   -1.2787    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0385   -1.2787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4510   -1.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.4057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    1.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    1.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.7557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.0693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.4818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.0693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.4818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5765   -1.4924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.4057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    3.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    3.6432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    3.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    2.4057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    1.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    3.6432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2521   -0.4818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4510   -2.8182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1655   -3.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8800   -2.8182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5944   -3.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5944   -4.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8800   -4.4682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1655   -4.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.6432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.4682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.6432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.2307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.1682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.4057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.7557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.4057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.7557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.4057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    1.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    1.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.4057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  4  5  2  0
  5  6  1  0
  6  1  1  0
  7  8  1  0
  8  5  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  7  1  0
  9 13  1  0
 14 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
  1 18  1  0
 18 19  1  0
 20 21  1  0
 21  2  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 22 25  1  0
 23 26  1  0
 26 17  1  0
 19 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
 30 33  1  0
 16 34  2  0
 17 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 36  1  0
  8 42  1  0
 42 43  1  0
 43 44  1  0
 45 42  1  0
 12 46  2  0
 47 48  2  0
 48 49  1  0
 49 11  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 48  1  0
 51 54  1  0
 55 56  2  0
 56 57  1  0
 57 52  1  0
 55 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  2  0
 61 56  1  0
M  END
>  <MOL_ID>
marinedrugs-11-00001-s004

>  <DOI>
10.3390/md11010001

$$$$

File : marinedrugs-11-00001-s004-mod.mol

 61 64  0  0  0  0  0  0  0  0999 V2000
   -0.1477    1.5010   -0.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0565   -0.0008   -0.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8402   -0.5989   -0.6357 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7016    0.7833   -1.9961 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0419    1.6553   -1.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1964    2.0724   -0.2618 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3898    1.2164   -1.6646 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4110    2.2742   -1.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4014   -2.3250    0.4977 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7208   -0.8305    0.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2186   -0.2674   -0.9077 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1929    0.8048   -0.6443 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7677   -2.6427    1.8506 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2624   -4.0869    1.8501 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9968   -4.1438    2.6204 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8650   -4.2501    1.8603 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5281   -4.3142    2.5520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9607    1.8945   -1.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1599    3.4114   -1.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0466    0.0121    1.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0080   -0.6749    0.6369 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9088   -2.1524    0.5729 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1548   -2.6069    1.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7158   -1.8083    2.2589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2524   -2.7742    0.9589 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4752   -3.9303    1.5898 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9608    3.7989   -2.6310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3407    3.8506   -2.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0771    4.2056   -3.6746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4309    4.5104   -4.8638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0462    4.4578   -4.9314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3141    4.1077   -3.8134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1531    4.8595   -5.9608 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9361   -4.2916    0.6503 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2750   -5.7394    3.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0035   -5.7744    3.8447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2059   -6.0283    3.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3786   -6.0604    3.9429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3488   -5.8391    5.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1463   -5.5862    5.9402 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0270   -5.5584    5.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4054    3.3237   -2.4550 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7995    3.9415   -2.5805 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1337    4.7106   -1.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0202    2.6608   -3.7790 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0845    1.2945    0.4599 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2997    0.0075   -3.5892 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2856    0.3983   -2.9946 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3436    0.3050   -1.6514 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0371   -1.1951   -5.0432 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7021   -0.2762   -5.7527 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2576    1.0264   -5.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3206    0.9249   -3.6788 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7258   -0.4157   -7.0875 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0877    3.9517   -3.8733 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6618    3.4726   -5.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1779    2.1534   -5.6120 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6143    5.1618   -3.4019 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7149    5.8929   -4.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2886    5.4137   -5.3797 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7620    4.2035   -5.8511 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  4  5  2  0
  5  6  1  0
  6  1  1  0
  7  8  1  0
  8  5  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  7  1  0
  9 13  1  0
 14 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
  1 18  1  0
 18 19  1  0
 20 21  1  0
 21  2  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 22 25  1  0
 23 26  1  0
 26 17  1  0
 19 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
 30 33  1  0
 16 34  2  0
 17 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 36  1  0
  8 42  1  0
 42 43  1  0
 43 44  1  0
 45 42  1  0
 12 46  2  0
 47 48  2  0
 48 49  1  0
 49 11  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 48  1  0
 51 54  1  0
 55 56  2  0
 56 57  1  0
 57 52  1  0
 55 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  2  0
 61 56  1  0
M  END
>  <MOL_ID>
marinedrugs-11-00001-s004-mod

>  <DOI>
10.3390/md11010001

$$$$

File : marinedrugs-11-00001-s003.mol

 24 25  0  0  0  0  0  0  0  0999 V2000
   -3.6094    1.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6094    1.0671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8949    0.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1804    1.0671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1804    1.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8949    2.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7234   -0.1524    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9029   -0.2386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5673    0.5150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2115   -0.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3842   -1.4220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0131   -1.7212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1576   -0.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4265   -0.3615    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5964   -2.3046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5188   -1.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9708   -0.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9213   -1.5110    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3681   -0.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3238   -1.8204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7653   -1.2592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4378   -0.5649    0.0000 X   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3238    2.3046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9789   -0.4623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  3  7  1  0
  7  8  1  0
  8  9  1  0
  9  4  1  0
 10 11  2  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
  8 10  1  0
 12 15  2  0
 16 17  1  0
 17 13  1  0
 18 19  1  0
 19 16  1  0
 20 21  1  0
 21 18  1  0
  7 22  1  0
  1 23  1  0
 21 24  2  0
M  END
>  <MOL_ID>
marinedrugs-11-00001-s003

>  <DOI>
10.3390/md11010001

$$$$

File : marinedrugs-11-00001-s003-mod.mol

 24 25  0  0  0  0  0  0  0  0999 V2000
   -0.8723    0.3099   -0.5740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2706   -1.0995   -0.4463 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4424   -1.1669    0.8880 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6193   -0.1547    0.8436 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0040    1.2343    0.8522 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2017    1.3865   -0.4500 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0740   -2.4289    1.2551 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2483   -2.0966    2.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3682   -0.5480    2.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0352   -2.6159    3.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9863   -2.4059    4.0734 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1464   -2.7396    6.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8029   -3.8187    5.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0101   -3.3138    4.1175 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5252   -1.6603    6.0843 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2713   -6.1739    4.7872 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7021   -5.0340    5.7123 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7579   -8.4807    4.1366 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1704   -7.3892    5.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4794   -9.8598    5.0341 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4250   -9.6824    4.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0204   -3.4410    2.0930 X   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5118    0.4318   -1.8461 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0580  -10.6535    3.3816 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  3  7  1  0
  7  8  1  0
  8  9  1  0
  9  4  1  0
 10 11  2  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
  8 10  1  0
 12 15  2  0
 16 17  1  0
 17 13  1  0
 18 19  1  0
 19 16  1  0
 20 21  1  0
 21 18  1  0
  7 22  1  0
  1 23  1  0
 21 24  2  0
M  END
>  <MOL_ID>
marinedrugs-11-00001-s003-mod

>  <DOI>
10.3390/md11010001

$$$$

File : marinedrugs-11-00001-s002.mol

 46 48  0  0  0  0  0  0  0  0999 V2000
   -0.2495    0.4338    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5755    0.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6620   -0.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2495   -0.9952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5755   -0.9952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9880   -0.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8304    1.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1630    1.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5045    1.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8130   -1.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2255   -0.9952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8130   -0.2807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2255   -2.4241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4630   -1.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0505   -0.9952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7005   -2.4241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2880   -1.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9380   -3.1386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5255   -2.4241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9380   -1.7096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4589   -0.0672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6933    0.7225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0891    1.3131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5573    1.9771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0916    2.6581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4486    3.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2712    3.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7368    2.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3799    2.0399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6837    4.1792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8714   -0.7817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6964   -0.7817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1089   -1.4961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6964   -2.2106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9339   -1.4961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3923   -2.2462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0919   -3.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2080   -2.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7232   -2.7665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4228   -3.5349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6071   -3.6589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6964   -3.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9820   -3.4481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4109   -3.4481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9380   -4.1792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1089   -0.0672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  1  0
  3  4  2  0
  5  6  2  0
  6  2  1  0
  2  7  1  0
  7  8  1  0
  8  9  1  0
  9  1  1  0
 10 11  1  0
 11 12  1  0
 12  6  1  0
 10 13  2  0
 14 15  1  0
 15 11  1  0
 16 17  1  0
 17 14  1  0
 18 19  1  0
 19 16  1  0
 19 20  2  0
  3 21  1  0
 21 22  1  0
 22 23  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 24 23  1  0
 27 30  1  0
 21 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 36 37  1  0
 36 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 37  2  0
 34 42  1  0
 42 43  1  0
 42 44  2  0
 40 45  1  0
 32 46  2  0
 35 36  1  0
M  END
>  <MOL_ID>
marinedrugs-11-00001-s002

>  <DOI>
10.3390/md11010001

$$$$

File : marinedrugs-11-00001-s002-mod.mol

 46 48  0  0  0  0  0  0  0  0999 V2000
   -0.0179    1.4660    0.0101 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0665    2.2663    0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1781    1.7813   -0.0092 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1303    0.2689    2.0568 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6932   -0.5141    1.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4652   -0.4821   -0.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2238    0.7447   -0.5863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4205    1.9197    0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9858   -2.3691    2.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4973   -2.3361    2.6441 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8255   -1.8403    1.4403 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4387   -2.0149    1.3492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4871   -3.6955    3.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9994   -3.7476    2.9613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4083   -5.0572    3.9803 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9850   -5.1070    3.6370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4140   -6.1663    4.6267 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0782   -6.2132    4.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4469   -7.3535    4.3065 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8979    3.7638    0.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1361    4.1831    1.2725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1442    5.6864    1.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8946    6.0994    2.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1995    6.5010    3.5876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8851    6.8855    4.7236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2723    6.8685    4.7343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9674    6.4651    3.6035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2771    6.0815    2.4700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9490    7.2459    5.8507 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    4.4037    0.0046 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3552    5.6523   -0.4834 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7108    6.3105   -0.4928 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6219    7.5921   -1.1696 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1834    6.5255    0.9464 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5885    7.0701    0.9377 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7990    8.4364    0.9091 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6650    6.2029    0.9642 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9540    6.6997    0.9621 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1678    8.0702    0.9333 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0860    8.9383    0.9064 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8359    7.5975   -2.4947 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7603    8.8907   -3.2648 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0891    6.5657   -3.0700 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4349    8.5614    0.9316 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3898    6.2461   -0.9149 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  1  0
  3  4  2  0
  5  6  2  0
  6  2  1  0
  2  7  1  0
  7  8  1  0
  8  9  1  0
  9  1  1  0
 10 11  1  0
 11 12  1  0
 12  6  1  0
 10 13  2  0
 14 15  1  0
 15 11  1  0
 16 17  1  0
 17 14  1  0
 18 19  1  0
 19 16  1  0
 19 20  2  0
  3 21  1  0
 21 22  1  0
 22 23  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 24 23  1  0
 27 30  1  0
 21 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 36 37  1  0
 36 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 37  2  0
 34 42  1  0
 42 43  1  0
 42 44  2  0
 40 45  1  0
 32 46  2  0
 35 36  1  0
M  END
>  <MOL_ID>
marinedrugs-11-00001-s002-mod

>  <DOI>
10.3390/md11010001

$$$$

File : molbank-2021-M1294-s002.mol

 14 15  0  0  0  0  0  0  0  0999 V2000
   -0.7942    0.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7942   -0.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0797   -1.1295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6348   -0.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6348    0.1080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0797    0.5205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5788    0.3629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0637   -0.3045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5788   -0.9719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3492   -1.1295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0637   -0.7170    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0797    1.3455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7917    1.7566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8337   -1.7566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0
  6 12  1  0
  9 14  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  1  7  1  0
  7  8  2  0
  8  9  1  0
  9  2  1  0
  4 10  1  0
 10 11  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  12  13
M  SBL   1  1   2
M  SMT   1 NHMe
M  SBV   1   2    0.0000   -0.8250
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  1  14
M  SBL   2  1   3
M  SMT   2 ^Me
M  SBV   2   3    0.2549    0.7846
M  END
>  <MOL_ID>
molbank-2021-M1294-s002

>  <DOI>
10.3390/M1294

$$$$

File : molbank-2021-M1294-s002-mod.mol

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.4142    1.0025   -0.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5911    1.7761   -0.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4868    3.1043   -0.0138 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3072    3.6846    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1762    3.0009    0.0014 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1754    1.6726   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8100   -0.3525   -0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1115   -0.4021   -0.0394 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6333    0.8977   -0.0373 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2421    5.1902    0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1994    5.8006   -1.6853 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0111    0.9658    0.0074 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2896    1.6810    0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0547    1.2522   -0.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0
  6 12  1  0
  9 14  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  1  7  1  0
  7  8  2  0
  8  9  1  0
  9  2  1  0
  4 10  1  0
 10 11  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  12  13
M  SBL   1  1   2
M  SMT   1 NHMe
M  SBV   1   2    0.0000   -0.8250
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  1  14
M  SBL   2  1   3
M  SMT   2 ^Me
M  SBV   2   3    0.2549    0.7846
M  END
>  <MOL_ID>
molbank-2021-M1294-s002-mod

>  <DOI>
10.3390/M1294

$$$$

File : molbank-2021-M1293-s002.mol

 15 16  0  0  0  0  0  0  0  0999 V2000
    0.3776    1.7811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2674    1.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2674    0.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3776   -0.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1819    0.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5399    0.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1819    1.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9819    0.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6963    0.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6963    1.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9819    1.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6963    2.2425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1940   -0.8770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7988   -1.4382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6152   -2.2425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  1  7  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  2  2  0
  8  3  2  0
  7 12  2  0
 13 14  1  0
 14 15  1  0
  4 13  2  0
M  END
>  <MOL_ID>
molbank-2021-M1293-s002

>  <DOI>
10.3390/M1293

$$$$

File : molbank-2021-M1293-s002-mod.mol

 15 16  0  0  0  0  0  0  0  0999 V2000
    1.2634   -2.0674   -0.0805 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125   -0.6764   -0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4132    0.0507    0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6950   -0.6804    0.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0441   -1.4044    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7930   -2.1043    1.8777 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0474   -2.7756    0.7570 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3817    1.4428   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1662    2.0979    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0167    1.3785    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1533   -3.9741    0.6042 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4959   -0.7004   -0.9556 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7201   -1.4079   -0.8785 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5038   -1.3451   -2.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  1  7  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  2  2  0
  8  3  2  0
  7 12  2  0
 13 14  1  0
 14 15  1  0
  4 13  2  0
M  END
>  <MOL_ID>
molbank-2021-M1293-s002-mod

>  <DOI>
10.3390/M1293

$$$$

File : molbank-2021-M1292-s003.mol

 23 26  0  0  0  0  0  0  0  0999 V2000
   -2.0629   -0.6678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6640   -1.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8391   -1.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4132   -0.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8121    0.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6369    0.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3861    0.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4387    0.7141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8476    0.0266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7977   -0.7969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5655   -1.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0899   -0.4620    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6462    0.2336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1524   -1.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2748   -2.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0425   -2.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879   -1.9147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7085    1.4938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0503    1.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6262    1.5190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0659    2.8161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0899   -2.0964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6924   -2.8161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  1  0
  2 22  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13  9  2  0
 10 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 11  1  0
  8 18  2  0
 18 19  1  0
 19 20  1  0
 20  7  1  0
 19 21  2  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  22  23
M  SBL   1  1   2
M  SMT   1 OCH3
M  SBV   1   2    0.4259    0.7065
M  END
>  <MOL_ID>
molbank-2021-M1292-s003

>  <DOI>
10.3390/M1292

$$$$

File : molbank-2021-M1292-s003-mod.mol

 23 26  0  0  0  0  0  0  0  0999 V2000
    4.3547    3.8162    3.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5060    3.7033    4.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5837    2.6683    4.3865 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5125    1.7531    3.3542 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3591    1.8681    2.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2830    2.8954    2.2131 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    0.8686    1.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4914    1.4436   -0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0944    1.8781    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6016    3.2686    0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7993    3.1806    0.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1314    1.8412    0.0169 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0126    1.0758    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2233    4.5146    0.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4568    5.6594    0.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9279    5.5743    0.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5559    4.3480    0.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3420    1.4691   -1.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5966    0.9685   -0.6780 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5862    0.6051    0.6184 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5617    0.8718   -1.4133 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5784    4.6046    5.3465 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5516    5.6437    5.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  1  0
  2 22  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13  9  2  0
 10 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 11  1  0
  8 18  2  0
 18 19  1  0
 19 20  1  0
 20  7  1  0
 19 21  2  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  22  23
M  SBL   1  1   2
M  SMT   1 OCH3
M  SBV   1   2    0.4259    0.7065
M  END
>  <MOL_ID>
molbank-2021-M1292-s003-mod

>  <DOI>
10.3390/M1292

$$$$

File : molbank-2021-M1292-s002.mol

 32 36  0  0  0  0  0  0  0  0999 V2000
   -2.3213   -2.0525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9089   -2.7670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0839   -2.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6713   -2.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0837   -1.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9087   -1.3381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6711   -0.6238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1539   -0.6239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5756   -1.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5412   -2.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3145   -2.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8268   -1.7688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3702   -1.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0944   -2.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0433   -3.4673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8166   -3.7548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4522   -3.2288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4089    0.1607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2584    0.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9259    0.1609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2583    1.4707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1936    0.4155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3652    1.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1499    1.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3215    2.2842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7085    2.8363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9239    2.5815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7522    1.7746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3215   -3.4814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9106   -4.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8802    3.6433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2693    4.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 29 30  1  0
  2 29  1  0
 31 32  1  0
 26 31  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13  9  2  0
 10 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 11  1  0
  8 18  1  0
 18 19  1  0
 19 20  1  0
 20  7  1  0
 19 21  2  0
 18 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  29  30
M  SBL   1  1   2
M  SMT   1 OCH3
M  SBV   1   2    0.4126    0.7144
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  31  32
M  SBL   2  1   4
M  SMT   2 OCH3
M  SBV   2   4   -0.1716   -0.8069
M  END
>  <MOL_ID>
molbank-2021-M1292-s002

>  <DOI>
10.3390/M1292

$$$$

File : molbank-2021-M1292-s002-mod.mol

 32 36  0  0  0  0  0  0  0  0999 V2000
    1.4468   -3.6078   -4.8640 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1715   -2.3406   -5.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2906   -1.2260   -4.5413 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6824   -1.3726   -3.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9609   -2.6464   -2.7224 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8449   -3.7647   -3.5542 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3807   -2.8089   -1.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7612   -2.2238   -0.2562 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5795   -1.3341   -0.2951 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5727    0.1268   -0.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7689    0.5271   -0.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5179   -0.6049   -0.4699 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7082   -1.7063   -0.5051 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5643    1.0757    0.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2269    2.3947    0.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0963    2.7967    0.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0913    1.8750   -0.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5125   -2.6524    0.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5783   -3.5230    0.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4286   -3.5567   -0.9181 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4332   -4.0969    1.0661 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2692   -2.3152    2.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0166   -2.9716    3.3347 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4582   -2.2300    4.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1574   -2.8503    5.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4295   -4.2122    5.3655 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9942   -4.9532    4.2719 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2887   -4.3457    3.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7838   -2.1907   -6.6553 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6815   -3.3782   -7.4437 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1229   -4.8204    6.3610 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3680   -6.2210    6.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
 29 30  1  0
  2 29  1  0
 31 32  1  0
 26 31  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13  9  2  0
 10 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 11  1  0
  8 18  1  0
 18 19  1  0
 19 20  1  0
 20  7  1  0
 19 21  2  0
 18 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  29  30
M  SBL   1  1   2
M  SMT   1 OCH3
M  SBV   1   2    0.4126    0.7144
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  31  32
M  SBL   2  1   4
M  SMT   2 OCH3
M  SBV   2   4   -0.1716   -0.8069
M  END
>  <MOL_ID>
molbank-2021-M1292-s002-mod

>  <DOI>
10.3390/M1292

$$$$

File : molbank-2021-M1291-s002.mol

 35 36  0  0  0  0  0  0  0  0999 V2000
   -0.7145    0.4139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4991   -0.6660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9840    0.0014    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4991    0.6689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6486    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2719    9.0478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2719    8.2257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5600    7.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5600    6.9925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8480    6.5814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8480    5.7592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1360    5.3482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1360    4.5260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4240    4.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4240    3.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7120    2.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7120    2.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6486    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2719   -9.0478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2719   -8.2257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5600   -7.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5600   -6.9925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8480   -6.5814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8480   -5.7592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1360   -5.3482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1360   -4.5260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4240   -4.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4240   -3.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7120   -2.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7120   -2.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 21 22  1  0
 20 21  1  0
 19 20  1  0
 18 19  1  0
 17 18  1  0
 16 17  1  0
 15 16  1  0
 14 15  1  0
 13 14  1  0
 12 13  1  0
 11 12  1  0
 10 22  1  0
  6 10  1  0
 34 35  1  0
 33 34  1  0
 32 33  1  0
 31 32  1  0
 30 31  1  0
 29 30  1  0
 28 29  1  0
 27 28  1  0
 26 27  1  0
 25 26  1  0
 24 25  1  0
 23 35  1  0
  3 23  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  2  0
  4  7  2  0
  7  8  1  0
  8  9  1  0
  9  5  2  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1 13  10  11  12  13  14  15  16  17  18  19  20  21  22
M  SBL   1  1  13
M  SMT   1 SC12H25
M  SBV   1  13    0.0000   -0.8221
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2 13  23  24  25  26  27  28  29  30  31  32  33  34  35
M  SBL   2  1  26
M  SMT   2 SC12H25
M  SBV   2  26    0.0000    0.8250
M  END
>  <MOL_ID>
molbank-2021-M1291-s002

>  <DOI>
10.3390/M1291

$$$$

File : molbank-2021-M1291-s002-mod.mol

 35 36  0  0  0  0  0  0  0  0999 V2000
    1.1302    0.3044   -2.5367 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9004   -0.2313   -3.4746 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6671   -0.0726   -4.8054 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5077    0.7228   -5.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3276    1.2972   -4.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0642    1.0297   -2.7892 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0390    1.0427   -6.4211 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2370    1.9183   -6.2543 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3259    1.9813   -4.7018 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8901    1.6867   -1.4616 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6096    1.5121   13.7585 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1066    1.0187   12.4997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6334    1.5256   11.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0827    1.0321   10.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6573    1.5390    8.7618 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0589    1.0456    7.5030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6811    1.5524    6.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0350    1.0590    5.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7050    1.5658    3.7651 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0111    1.0724    2.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7288    1.5792    1.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0127    1.0858    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7366   -0.8086   -5.9966 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.2872   -9.4248   -6.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2682   -8.7239   -5.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2277   -8.0108   -6.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2087   -7.3099   -5.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1681   -6.5968   -5.9757 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1491   -5.8960   -5.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1085   -5.1829   -5.9408 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0895   -4.4820   -5.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0489   -3.7689   -5.9058 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0299   -3.0680   -5.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9894   -2.3549   -5.8709 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9704   -1.6540   -4.9701 C   0  0  0  0  0  0  0  0  0  0  0  0
 21 22  1  0
 20 21  1  0
 19 20  1  0
 18 19  1  0
 17 18  1  0
 16 17  1  0
 15 16  1  0
 14 15  1  0
 13 14  1  0
 12 13  1  0
 11 12  1  0
 10 22  1  0
  6 10  1  0
 34 35  1  0
 33 34  1  0
 32 33  1  0
 31 32  1  0
 30 31  1  0
 29 30  1  0
 28 29  1  0
 27 28  1  0
 26 27  1  0
 25 26  1  0
 24 25  1  0
 23 35  1  0
  3 23  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  2  0
  4  7  2  0
  7  8  1  0
  8  9  1  0
  9  5  2  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1 13  10  11  12  13  14  15  16  17  18  19  20  21  22
M  SBL   1  1  13
M  SMT   1 SC12H25
M  SBV   1  13    0.0000   -0.8221
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2 13  23  24  25  26  27  28  29  30  31  32  33  34  35
M  SBL   2  1  26
M  SMT   2 SC12H25
M  SBV   2  26    0.0000    0.8250
M  END
>  <MOL_ID>
molbank-2021-M1291-s002-mod

>  <DOI>
10.3390/M1291

$$$$

File : molbank-2021-M1290-s002.mol

 44 48  0  0  0  0  0  0  0  0999 V2000
    1.6838   -1.8972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0945   -2.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2998   -3.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0945   -3.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6838   -2.9179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4784   -2.1189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0677   -1.5415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4887   -0.9538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7081   -0.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1291    0.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3306    0.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1112   -0.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6902   -1.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7516    0.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7105   -3.8510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0830   -3.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6663   -4.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4561   -5.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3528   -5.2278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9361   -4.6445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9710    1.6044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3920    2.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4065    1.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6259    1.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0469    0.6015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8927   -1.5488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3717   -2.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1585   -1.9724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1658   -1.1475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3835   -0.8856    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0394   -5.6009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1658   -6.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5845   -6.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7904   -6.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2090   -5.7567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4149   -5.9695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8336   -5.3881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9855    2.5721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0606    6.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4836    6.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7023    5.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1252    4.7428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3439    3.9503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7669    3.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 36 37  1  0
 35 36  1  0
 34 35  1  0
 33 34  1  0
 32 33  1  0
 31 37  1  0
 18 31  1  0
 43 44  1  0
 42 43  1  0
 41 42  1  0
 40 41  1  0
 39 40  1  0
 38 44  1  0
 23 38  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 11 14  1  0
  3 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 14 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 14  1  0
  7 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 26  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  7  31  32  33  34  35  36  37
M  SBL   1  1   7
M  SMT   1 ^OC6H13
M  SBV   1   7    0.5834    0.5834
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  7  38  39  40  41  42  43  44
M  SBL   2  1  14
M  SMT   2 ^OC6H13
M  SBV   2  14    0.5790   -0.5877
M  END
>  <MOL_ID>
molbank-2021-M1290-s002

>  <DOI>
10.3390/M1290

$$$$

File : molbank-2021-M1290-s002-mod.mol

 44 48  0  0  0  0  0  0  0  0999 V2000
    2.3209    6.1010    1.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2135    7.4639    1.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6121    8.2479    0.5399 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1252    7.6520   -0.6228 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2393    6.2895   -0.7976 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8394    5.5094    0.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9536    4.1288    0.0057 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2130    3.5480   -0.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9517    3.8088   -1.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1949    3.2369   -1.4751 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7115    2.3964   -0.4899 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9692    2.1362    0.6613 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7287    2.7143    0.8256 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0492    1.7804   -0.6660 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4899    9.7138    0.7303 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9765   10.3100    1.8925 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8619   11.6734    2.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2630   12.4518    1.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7775   11.8609   -0.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8935   10.4988   -0.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5662    0.9400    0.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8102    0.3683    0.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5471    0.6287   -0.9955 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0349    1.4651   -1.9779 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7896    2.0360   -1.8191 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8088    3.3294   -0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7890    2.0096   -0.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4691    1.4320   -0.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4669    2.2746    0.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8291    3.8975    0.2895 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1524   13.7950    1.2591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9164   20.5720   -0.9199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8832   19.0883   -1.2922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2121   18.2955   -0.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1789   16.8119   -0.5412 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4923   16.0191    0.5822 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5255   14.5354    0.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7720    0.0632   -1.1574 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0289   -1.1290   -4.9503 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6803   -0.4063   -4.9469 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9267   -0.7389   -3.6576 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5781   -0.0163   -3.6543 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8245   -0.3488   -2.3649 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4759    0.3738   -2.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
 36 37  1  0
 35 36  1  0
 34 35  1  0
 33 34  1  0
 32 33  1  0
 31 37  1  0
 18 31  1  0
 43 44  1  0
 42 43  1  0
 41 42  1  0
 40 41  1  0
 39 40  1  0
 38 44  1  0
 23 38  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 11 14  1  0
  3 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 14 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 14  1  0
  7 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 26  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  7  31  32  33  34  35  36  37
M  SBL   1  1   7
M  SMT   1 ^OC6H13
M  SBV   1   7    0.5834    0.5834
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  7  38  39  40  41  42  43  44
M  SBL   2  1  14
M  SMT   2 ^OC6H13
M  SBV   2  14    0.5790   -0.5877
M  END
>  <MOL_ID>
molbank-2021-M1290-s002-mod

>  <DOI>
10.3390/M1290

$$$$

File : molbank-2021-M1289-s003.mol

 31 34  0  0  0  0  0  0  0  0999 V2000
   -1.0715    0.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5056    0.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3854   -0.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8210   -0.7274    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6562    0.0486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0933    0.3372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7624   -1.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2743   -0.2133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9087    0.0198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5453    0.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6829    0.6445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2048   -0.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0895   -1.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3576   -1.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7587   -1.7633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8923   -1.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6213   -0.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1245    0.5657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6929    0.6972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7019    0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1420    0.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5772   -0.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7817    1.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5590    1.8852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2159    1.7364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0889    1.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3140    0.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3450   -1.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7019   -1.8852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0741    1.1777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6967    1.5990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  5  2  0
  1 30  1  0
  2  3  2  0
  3  4  1  0
  3  7  1  0
  4  5  1  0
  5  6  1  0
  6  8  1  0
  7 28  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
 10 18  1  0
 10 22  2  0
 11 23  1  0
 11 27  2  0
 12 13  1  0
 12 17  2  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 28 29  1  0
 30 31  2  0
M  END
>  <MOL_ID>
molbank-2021-M1289-s003

>  <DOI>
10.3390/M1289

$$$$

File : molbank-2021-M1289-s003-mod.mol

 31 34  0  0  0  0  0  0  0  0999 V2000
    2.6981   -1.5870    0.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3310   -2.0589    0.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6848   -1.7466    1.4099 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7284   -0.8532    2.5019 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0420   -0.9166    1.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3981   -0.3138    1.6796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7489   -2.1091    1.6997 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4206    1.0333    1.2034 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6222    1.7405    1.5165 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7435    1.8875    3.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8079    0.9742    0.9893 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5824    3.1054    0.8791 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5405    3.4446    0.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5038    4.6968   -0.5481 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5092    5.6097   -0.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5509    5.2707    0.5532 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5848    4.0204    1.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6124    1.8398    3.8047 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7237    1.9743    5.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9661    2.1569    5.7540 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0972    2.2041    4.9608 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9865    2.0644    3.5900 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3314   -0.0770    1.7186 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4187   -0.7801    1.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9830   -0.4317    0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4593    0.6192   -0.7077 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3686    1.3190   -0.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000   -3.4704    2.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2556   -3.8385    2.6904 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6168   -1.8061   -0.8385 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7523   -1.3817   -0.7829 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  5  2  0
  1 30  1  0
  2  3  2  0
  3  4  1  0
  3  7  1  0
  4  5  1  0
  5  6  1  0
  6  8  1  0
  7 28  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
 10 18  1  0
 10 22  2  0
 11 23  1  0
 11 27  2  0
 12 13  1  0
 12 17  2  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 28 29  1  0
 30 31  2  0
M  END
>  <MOL_ID>
molbank-2021-M1289-s003-mod

>  <DOI>
10.3390/M1289

$$$$

File : molbank-2021-M1289-s002.mol

 31 34  0  0  0  0  0  0  0  0999 V2000
   -1.8592   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8592   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0746   -1.3819    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5897   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0746   -0.0470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5267   -1.6119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2804   -1.2763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9478   -1.7613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4728    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4728   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4728    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2978    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1873    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1873    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4728    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7583    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7583    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7103   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5353   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9478    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5353    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7103    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7583   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7583   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4728   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1873   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1873   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2353   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6478    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8197    0.7376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0155    0.9085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 30 31  2  0
  5 30  1  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 11  1  0
 12 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 12  1  0
 10 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 10  1  0
  4 28  1  0
 28 29  1  0
 29  9  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  30  31
M  SBL   1  1   2
M  SMT   1 CHO
M  SBV   1   2   -0.2549   -0.7846
M  END
>  <MOL_ID>
molbank-2021-M1289-s002

>  <DOI>
10.3390/M1289

$$$$

File : molbank-2021-M1289-s002-mod.mol

 31 34  0  0  0  0  0  0  0  0999 V2000
    1.3311   -2.0589    0.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6849   -1.7466    1.4099 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7284   -0.8533    2.5018 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0420   -0.9167    1.4176 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6981   -1.5870    0.2795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7489   -2.1092    1.6997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7999   -3.4706    2.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2555   -3.8387    2.6903 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6222    1.7405    1.5165 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7435    1.8874    3.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8079    0.9743    0.9893 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5824    3.1055    0.8792 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3314   -0.0770    1.7185 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4188   -0.7801    1.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9830   -0.4317    0.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4593    0.6193   -0.7077 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3686    1.3190   -0.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5405    3.4446    0.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5038    4.6968   -0.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5092    5.6098   -0.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5508    5.2708    0.5533 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5848    4.0204    1.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6124    1.8398    3.8047 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7237    1.9742    5.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9661    2.1567    5.7540 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0973    2.2040    4.9608 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9865    2.0643    3.5900 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3981   -0.3139    1.6795 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4206    1.0333    1.2034 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6167   -1.8060   -0.8387 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7523   -1.3816   -0.7831 O   0  0  0  0  0  0  0  0  0  0  0  0
 30 31  2  0
  5 30  1  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 11  1  0
 12 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 12  1  0
 10 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 10  1  0
  4 28  1  0
 28 29  1  0
 29  9  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  30  31
M  SBL   1  1   2
M  SMT   1 CHO
M  SBV   1   2   -0.2549   -0.7846
M  END
>  <MOL_ID>
molbank-2021-M1289-s002-mod

>  <DOI>
10.3390/M1289

$$$$

File : molbank-2021-M1288-s001.mol

 10  9  0  0  0  0  0  0  0  0999 V2000
   -1.4289    0.3771    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.3771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.4479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.6146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5834   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4084   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  1
  4  7  2  0
  6  8  1  0
  8  9  1  0
  8 10  2  0
M  END
>  <MOL_ID>
molbank-2021-M1288-s001

>  <DOI>
10.3390/M1288

$$$$

File : molbank-2021-M1288-s001-mod.mol

 10  9  0  0  0  0  0  0  0  0999 V2000
    0.1287    1.7694    4.1368 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5494    3.4249    3.8370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5428    3.3664    2.6749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1062    4.7418    2.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7806    5.3768    3.3973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8571    2.8939    1.4696 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9509    5.2728    1.3518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7181    1.5718    1.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0127    1.0858    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1606    0.7732    2.0462 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  4  7  2  0
  6  8  1  0
  8  9  1  0
  8 10  2  0
M  END
>  <MOL_ID>
molbank-2021-M1288-s001-mod

>  <DOI>
10.3390/M1288

$$$$

File : molbank-2021-M1287-s002.mol

 28 32  0  0  0  0  0  0  0  0  1 V2000
    6.3116   -9.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3116  -10.9364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1597   -8.9414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1597  -11.6014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0079   -9.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0079  -10.9364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4634   -8.9415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6151   -9.6066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4633  -11.6014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6151  -10.9365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7669   -8.9418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9185   -9.6069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7666  -11.6015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9184  -10.9367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4635   -7.6116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6154   -6.9468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7671   -7.6119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4633  -12.9314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9190   -6.9470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0707   -7.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2226   -6.9474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2228   -5.6174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3744   -7.6126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3748   -4.9526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5263   -6.9477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5265   -5.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6784   -4.9529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8301   -5.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  1  1  0  0  0  0
  2  1  2  0  0  0  0
  9  2  1  0  0  0  0
 10  9  1  0  0  0  0
 10  8  2  0  0  0  0
 12 11  2  0  0  0  0
 13 10  1  0  0  0  0
 14 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15  7  2  0  0  0  0
  8  7  1  0  0  0  0
 16 15  1  0  0  0  0
 11  8  1  0  0  0  0
 17 16  2  0  0  0  0
 17 11  1  0  0  0  0
  9 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 21  2  0  0  0  0
 24 22  2  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 26 25  2  0  0  0  0
 20 21  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2021-M1287-s002

>  <DOI>
10.3390/M1287

$$$$

File : molbank-2021-M1287-s002-mod.mol

 28 32  0  0  0  0  0  0  0  0  1 V2000
   -7.7098   -2.1495    2.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1359   -2.4147    3.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4774   -2.6009    1.3019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3198   -3.1252    3.9083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6413   -3.2995    1.5355 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0609   -3.5606    2.8325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4631   -1.4019    2.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6903   -0.9487    3.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3300   -1.9410    4.8292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0890   -1.1983    4.5632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4946   -0.2321    2.9878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7265    0.2172    4.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3020   -0.7368    5.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1341   -0.0363    5.3612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0407   -1.1389    0.8401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8758   -0.4330    0.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0938    0.0187    1.6548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6846   -2.1621    5.9734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9261    0.7187    1.4004 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5132    0.9772    0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2196    1.7502    0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0126    1.0758    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2416    3.1326    0.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1746    1.7822    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0572    3.8436    0.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1551    3.1693    0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3216    3.8665    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2254    5.2922    0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  1  1  0  0  0  0
  2  1  2  0  0  0  0
  9  2  1  0  0  0  0
 10  9  1  0  0  0  0
 10  8  2  0  0  0  0
 12 11  2  0  0  0  0
 13 10  1  0  0  0  0
 14 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15  7  2  0  0  0  0
  8  7  1  0  0  0  0
 16 15  1  0  0  0  0
 11  8  1  0  0  0  0
 17 16  2  0  0  0  0
 17 11  1  0  0  0  0
  9 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 21  2  0  0  0  0
 24 22  2  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 26 25  2  0  0  0  0
 20 21  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2021-M1287-s002-mod

>  <DOI>
10.3390/M1287

$$$$

File : molbank-2021-M1286-s002.mol

 28 31  0  0  0  0  0  0  0  0999 V2000
   -0.7145    1.1346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.3096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.3096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.1346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7120   -1.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7120   -1.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7120    2.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7120    2.7803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7120   -2.1583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.5693    0.0000 B   0  5  0  0  0  0  0  0  0  0  0  0
    0.7120   -2.1583    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.4939   -2.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9771   -1.7472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4939   -1.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4939   -1.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9771   -1.7472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4939   -2.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7479   -0.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7479   -3.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7479   -0.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7479   -3.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5834   -3.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5834   -3.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  3  7  1  0
  7  8  2  0
  7  9  1  0
  6 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
  9 14  1  0
 14 15  1  0
 15 16  1  0
 16  8  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19  8  1  0
  9 20  2  0
 20 21  1  0
 21 22  2  0
 22 14  1  0
 19 23  1  0
 17 24  1  0
 20 25  1  0
 22 26  1  0
 15 27  1  0
 15 28  1  0
M  CHG  2  15  -1  16   1
M  END
>  <MOL_ID>
molbank-2021-M1286-s002

>  <DOI>
10.3390/M1286

$$$$

File : molbank-2021-M1286-s002-mod.mol

 28 31  0  0  0  0  0  0  0  0999 V2000
   -0.1652    1.2507    0.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0432    1.9135    0.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0699    3.3117    0.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1313    4.0269    0.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3317    3.3498    0.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3501    1.9656    0.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3580    4.0282   -0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6577    4.8116   -1.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2318    3.9037    1.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6668    1.2333    0.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7005    2.0776    0.8786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4986   -0.0176    0.8005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1499    0.9850   -1.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4369    4.5402    1.0986 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8205    5.3995   -0.0896 B   0  5  0  0  0  0  0  0  0  0  0  0
    3.8331    5.4956   -1.2356 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.8761    6.1529   -2.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7118    5.9094   -3.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9335    5.0642   -2.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1184    3.1901    2.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2804    3.4284    2.9984 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0718    4.2607    2.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5721    4.5216   -2.6678 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0133    7.0236   -2.8586 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9575    2.3306    2.7125 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4316    4.7790    2.6235 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1957    4.8373   -0.6754 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0934    6.8793    0.4455 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  3  7  1  0
  7  8  2  0
  7  9  1  0
  6 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
  9 14  1  0
 14 15  1  0
 15 16  1  0
 16  8  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19  8  1  0
  9 20  2  0
 20 21  1  0
 21 22  2  0
 22 14  1  0
 19 23  1  0
 17 24  1  0
 20 25  1  0
 22 26  1  0
 15 27  1  0
 15 28  1  0
M  CHG  2  15  -1  16   1
M  END
>  <MOL_ID>
molbank-2021-M1286-s002-mod

>  <DOI>
10.3390/M1286

$$$$

File : molbank-2021-M1285-s002.mol

 37 40  0  0  0  0  0  0  0  0999 V2000
   -3.2928    2.6580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2928    1.8330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5778    1.4205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8634    1.8330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8634    2.6580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5778    3.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5778    0.5966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2928    0.1841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2928   -0.6409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5778   -1.0534    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8634   -0.6409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8634    0.1841    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0814   -1.0116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0390   -1.7375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0502   -1.6876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6906   -1.7386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1212   -1.5919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2323   -0.7744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5107   -0.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9588   -0.3837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9519    0.4540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6686   -0.8042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6108    0.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6108    1.7115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3114    0.4522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0390    0.8407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0390    1.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3114    2.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7575    0.4356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4679    0.8407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4679    1.6657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7575    2.0713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6574    0.3961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7576   -1.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4679   -1.7519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6294   -2.2751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4102   -3.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  3  7  1  0
  7  8  2  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12  7  1  0
 11 13  1  0
 10 14  1  0
 10 15  1  0
 13 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 13  1  0
 18 20  1  0
 20 21  1  0
 20 22  2  0
 21 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 24  2  0
 26 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
 19 33  1  0
 14 34  1  0
 34 35  1  0
 15 36  1  0
 36 37  1  0
M  END
>  <MOL_ID>
molbank-2021-M1285-s002

>  <DOI>
10.3390/M1285

$$$$

File : molbank-2021-M1285-s002-mod.mol

 37 40  0  0  0  0  0  0  0  0999 V2000
    2.4679   -9.4568    0.3338 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1911   -8.4184    0.8833 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5183   -7.3095    0.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1064   -7.2569   -1.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3879   -8.3042   -1.7697 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0668   -9.4006   -0.9891 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2926   -6.1928    0.6838 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6457   -6.2391    1.8460 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1063   -3.9536   -1.6668 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1391   -4.2181   -0.2110 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.4564   -4.0625    0.4729 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6070   -5.1234   -0.0739 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9007   -2.7564    0.1103 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1105   -3.1530    0.5061 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6895   -5.7081    0.0515 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6198   -1.5708   -0.0974 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7857   -0.6375   -0.3994 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5371   -1.1359   -0.4058 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5994   -2.4622   -0.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3086   -0.3789   -0.7054 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3820    0.9325   -1.0071 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2295   -0.9372   -0.6804 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2065    1.5951   -1.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3847    1.8230   -0.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8434    2.0301   -2.4114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3710    2.7154   -2.5797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2022    2.9452   -1.4548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7995    2.4785   -0.1912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7783    3.1775   -3.8434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9616    3.8376   -3.9697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7788    4.0636   -2.8635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4168    3.6311   -1.6248 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7661   -3.1441    0.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4709   -2.9549    0.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1024   -1.8763    0.9989 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9401   -6.1767   -0.4569 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1545   -7.6286   -0.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  3  7  1  0
  7  8  2  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12  7  1  0
 11 13  1  0
 10 14  1  0
 10 15  1  0
 13 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 13  1  0
 18 20  1  0
 20 21  1  0
 20 22  2  0
 21 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 24  2  0
 26 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
 19 33  1  0
 14 34  1  0
 34 35  1  0
 15 36  1  0
 36 37  1  0
M  END
>  <MOL_ID>
molbank-2021-M1285-s002-mod

>  <DOI>
10.3390/M1285

$$$$

File : molbank-2021-M1284-s016.mol

 26 29  0  0  0  0  0  0  0  0999 V2000
   -1.3351    2.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8860    1.9895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6321    1.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8270    1.0363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2772    1.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5305    2.4301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4160    0.3239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3886    0.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4745    1.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7509   -0.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1869    1.7245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5686   -0.5137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0563    0.1492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8740    0.0633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2050   -0.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7260   -1.3489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9078   -1.2630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8993    1.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9854    0.4925    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7923    0.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2050    1.0351    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6531    1.6483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8248    2.4553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1277   -0.4330    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4250   -1.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9422   -2.6009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  7 10  1  0
  9 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 11 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 18  1  0
 22 23  2  0
 20 24  2  0
 25 26  3  0
 17 25  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  25  26
M  SBL   1  1  29
M  SMT   1 CN
M  SBV   1 29   -4.4606    3.0929
M  END
>  <MOL_ID>
molbank-2021-M1284-s016

>  <DOI>
10.3390/M1284

$$$$

File : molbank-2021-M1284-s016-mod.mol

 26 29  0  0  0  0  0  0  0  0999 V2000
    0.6444    3.3523    4.9001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6158    2.8548    4.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2744    2.3729    2.7989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0555    2.3822    2.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0376    2.8863    3.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6787    3.3703    4.5146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6908    1.9777    1.2356 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0264    2.2045    1.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3193    2.7563    2.5407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0183    1.3918    0.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6417    3.1461    3.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1446   -0.0917    0.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3230   -0.5922    0.7956 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4721   -1.9536    0.9934 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4464   -2.8229    0.6677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7355   -2.3364    0.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8949   -0.9634   -0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6767    3.2864    2.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7023    2.8890    0.4272 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3861    3.3961    0.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8092    3.8253    1.3965 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9758    3.7887    2.4219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3052    4.1658    3.5322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2865    3.3526   -1.2568 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1191   -0.4514   -0.5872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0902   -0.0452   -1.0143 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  7 10  1  0
  9 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 11 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 18  1  0
 22 23  2  0
 20 24  2  0
 25 26  3  0
 17 25  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  25  26
M  SBL   1  1  29
M  SMT   1 CN
M  SBV   1 29   -4.4606    3.0929
M  END
>  <MOL_ID>
molbank-2021-M1284-s016-mod

>  <DOI>
10.3390/M1284

$$$$

File : molbank-2021-M1284-s015.mol

 25 28  0  0  0  0  0  0  0  0999 V2000
   -1.3351    2.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8860    1.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6321    0.9577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8270    0.7869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2772    1.3984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5305    2.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4160    0.0745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3886    0.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4745    1.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7509   -0.6768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1869    1.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5686   -0.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0563   -0.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8740   -0.1861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2050   -0.9349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7260   -1.5983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9078   -1.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8993    1.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9854    0.2430    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7923    0.0713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2050    0.7857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6531    1.3989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8248    2.2058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1277   -0.6825    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0627   -2.3515    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  7 10  1  0
  9 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 11 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 18  1  0
 22 23  2  0
 20 24  2  0
 16 25  1  0
M  END
>  <MOL_ID>
molbank-2021-M1284-s015

>  <DOI>
10.3390/M1284

$$$$

File : molbank-2021-M1284-s015-mod.mol

 25 28  0  0  0  0  0  0  0  0999 V2000
    4.6270    7.8392   -0.3924 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8626    8.9949   -0.4558 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4870    8.9306   -0.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8539    7.6979   -0.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6295    6.5290   -0.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0182    6.6085   -0.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5285    7.3218   -0.2056 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4244    5.9721   -0.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6719    5.4133   -0.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6063    8.2477   -0.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9936    3.9897    0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9676    8.5501   -1.6692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3808    9.6197   -2.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7081    9.8948   -3.6337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6301    9.1067   -4.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2218    8.0389   -3.6444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8900    7.7610   -2.3306 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0299    3.0561   -0.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6264    3.3224   -0.8068 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0530    1.6012   -0.7868 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0386    0.9544   -0.3532 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1225    1.6513   -0.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1438    1.1167    0.3343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5542    0.9069   -1.2287 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3806    7.0488   -4.4755 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  7 10  1  0
  9 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 11 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 18  1  0
 22 23  2  0
 20 24  2  0
 16 25  1  0
M  END
>  <MOL_ID>
molbank-2021-M1284-s015-mod

>  <DOI>
10.3390/M1284

$$$$

File : molbank-2021-M1284-s014.mol

 28 31  0  0  0  0  0  0  0  0999 V2000
   -1.0297    2.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5805    2.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3267    1.3343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5216    1.1635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0282    1.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2251    2.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1106    0.4511    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6941    0.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7800    1.4401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4454   -0.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4924    1.8516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2631   -0.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7508    0.2764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5686    0.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8995   -0.5584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4206   -1.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6023   -1.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2048    1.4401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2908    0.6196    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0978    0.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5104    1.1623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9585    1.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1303    2.5824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4332   -0.3059    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5104   -1.6382    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7573   -1.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0940   -2.7281    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0041   -2.3116    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  7 10  1  0
  9 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 11 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 18  1  0
 22 23  2  0
 20 24  2  0
 26 27  1  0
 26 28  1  0
 25 26  1  0
 16 26  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  25  26  27  28
M  SBL   1  1  31
M  SMT   1 CF3
M  SBV   1 31   -4.9747    3.1359
M  END
>  <MOL_ID>
molbank-2021-M1284-s014

>  <DOI>
10.3390/M1284

$$$$

File : molbank-2021-M1284-s014-mod.mol

 28 31  0  0  0  0  0  0  0  0999 V2000
    4.6270    7.8392   -0.3924 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8626    8.9949   -0.4558 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4870    8.9306   -0.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8539    7.6979   -0.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6295    6.5290   -0.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0182    6.6085   -0.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5285    7.3218   -0.2056 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4244    5.9721   -0.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6719    5.4133   -0.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6063    8.2477   -0.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9936    3.9897    0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9676    8.5501   -1.6692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3808    9.6196   -2.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7090    9.8944   -3.6336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6309    9.1052   -4.2951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2214    8.0382   -3.6437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8901    7.7610   -2.3308 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0299    3.0561   -0.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6264    3.3224   -0.8068 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0530    1.6012   -0.7868 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0386    0.9544   -0.3532 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1225    1.6513   -0.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1438    1.1167    0.3343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5542    0.9069   -1.2287 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1753    5.8753   -3.8571 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2266    7.1778   -4.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5099    7.7018   -4.1760 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9278    7.1576   -5.7316 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  7 10  1  0
  9 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 11 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 18  1  0
 22 23  2  0
 20 24  2  0
 26 27  1  0
 26 28  1  0
 25 26  1  0
 16 26  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  25  26  27  28
M  SBL   1  1  31
M  SMT   1 CF3
M  SBV   1 31   -4.9747    3.1359
M  END
>  <MOL_ID>
molbank-2021-M1284-s014-mod

>  <DOI>
10.3390/M1284

$$$$

File : molbank-2021-M1284-s013.mol

 25 28  0  0  0  0  0  0  0  0999 V2000
   -0.9249    1.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4757    1.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2219    0.5811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4168    0.4103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1330    1.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1203    1.8041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0058   -0.3021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7989   -0.1308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8848    0.6869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3406   -1.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5972    1.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1583   -1.1397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6460   -0.4768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4638   -0.5627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7947   -1.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3158   -1.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4975   -1.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3096    0.6869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3956   -0.1336    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2026   -0.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6152    0.4091    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0633    1.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2351    1.8293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5380   -1.0590    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6152   -1.3976    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  7 10  1  0
  9 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 11 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 18  1  0
 22 23  2  0
 20 24  2  0
 15 25  1  0
M  END
>  <MOL_ID>
molbank-2021-M1284-s013

>  <DOI>
10.3390/M1284

$$$$

File : molbank-2021-M1284-s013-mod.mol

 25 28  0  0  0  0  0  0  0  0999 V2000
    4.6252    7.8406   -0.3905 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8602    8.9960   -0.4525 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4846    8.9311   -0.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8522    7.6980   -0.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6285    6.5298   -0.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0169    6.6096   -0.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5270    7.3213   -0.2023 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4237    5.9719   -0.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6712    5.4132   -0.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6083    8.2468   -0.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9936    3.9897    0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9702    8.5506   -1.6639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8926    7.7616   -2.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2257    8.0396   -3.6376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6347    9.1085   -4.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7106    9.8978   -3.6263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3837    9.6216   -2.3122 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0285    3.0559   -0.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6310    3.3214   -0.7903 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0575    1.6002   -0.7660 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0364    0.9540   -0.3372 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1220    1.6513   -0.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1455    1.1172    0.3381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5611    0.9053   -1.1987 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9598    9.3814   -5.5723 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  7 10  1  0
  9 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 11 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 18  1  0
 22 23  2  0
 20 24  2  0
 15 25  1  0
M  END
>  <MOL_ID>
molbank-2021-M1284-s013-mod

>  <DOI>
10.3390/M1284

$$$$

File : molbank-2021-M1284-s012.mol

 24 27  0  0  0  0  0  0  0  0999 V2000
   -1.3351    1.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8860    1.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6321    0.5811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8270    0.4103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2772    1.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5305    1.8041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4160   -0.3021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3886   -0.1308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4745    0.6869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7509   -1.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1869    1.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5686   -1.1397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0563   -0.4768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8740   -0.5627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2050   -1.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7260   -1.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9078   -1.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8993    0.6869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9854   -0.1336    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7923   -0.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2050    0.4091    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6531    1.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8248    1.8293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1277   -1.0590    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  7 10  1  0
  9 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 11 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 18  1  0
 22 23  2  0
 20 24  2  0
M  END
>  <MOL_ID>
molbank-2021-M1284-s012

>  <DOI>
10.3390/M1284

$$$$

File : molbank-2021-M1284-s012-mod.mol

 24 27  0  0  0  0  0  0  0  0999 V2000
    4.6257    7.8419   -0.3741 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8607    8.9971   -0.4386 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4846    8.9310   -0.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8521    7.6980   -0.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6285    6.5298   -0.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0173    6.6105   -0.2609 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5270    7.3213   -0.2026 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4237    5.9719   -0.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6712    5.4132   -0.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6083    8.2468   -0.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9936    3.9897    0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9708    8.5504   -1.6638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8935    7.7617   -2.3252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2264    8.0404   -3.6376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6366    9.1078   -4.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7140    9.8965   -3.6271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3850    9.6209   -2.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0285    3.0559   -0.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6312    3.3214   -0.7899 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0574    1.6002   -0.7662 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0366    0.9539   -0.3380 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1223    1.6512   -0.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1459    1.1170    0.3368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5608    0.9053   -1.1996 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  7 10  1  0
  9 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 11 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 18  1  0
 22 23  2  0
 20 24  2  0
M  END
>  <MOL_ID>
molbank-2021-M1284-s012-mod

>  <DOI>
10.3390/M1284

$$$$

File : molbank-2021-M1284-s011.mol

 34 38  0  0  0  0  0  0  0  0999 V2000
   -2.0487    2.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5995    1.9895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3457    1.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5406    1.0363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9908    1.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2441    2.4301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1296    0.3239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3249    0.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2390    1.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4644   -0.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4734    1.7245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2821   -0.5137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7698    0.1492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5876    0.0633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9185   -0.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4396   -1.3489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6213   -1.2630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1858    1.3130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8982    1.7245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6128    1.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6992    0.4917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5062    0.3204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9185    1.0349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3664    1.6479    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8419   -0.4332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0862   -0.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3015    0.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6886   -0.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8603   -1.1648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6450   -1.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2579   -0.8674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2473   -1.7170    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1385   -1.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6557   -2.6009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  7 10  1  0
  9 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 11 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
 22 25  2  0
 21 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 29 32  1  0
 33 34  3  0
 17 33  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  33  34
M  SBL   1  1  38
M  SMT   1 CN
M  SBV   1 38   -5.7316    3.0929
M  END
>  <MOL_ID>
molbank-2021-M1284-s011

>  <DOI>
10.3390/M1284

$$$$

File : molbank-2021-M1284-s011-mod.mol

 34 38  0  0  0  0  0  0  0  0999 V2000
    4.0876   -4.5765    4.7519 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6262   -5.0379    3.5275 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8816   -4.3346    2.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6095   -3.1503    2.4247 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0764   -2.6846    3.6651 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8102   -3.4059    4.8265 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0154   -2.2482    1.4641 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7235   -1.2337    2.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7973   -1.4299    3.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -2.3661    0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4694   -0.5643    4.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3735   -1.7831   -0.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2655   -2.6030   -0.3105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0174   -2.0694   -0.5798 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8716   -0.7117   -0.8013 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9715    0.1200   -0.7550 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2337   -0.4116   -0.4839 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4756   -0.8903    5.6268 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2482   -0.1557    6.5357 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7261    0.2344    7.6770 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4118    0.1166    8.0506 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0139    0.5516    9.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1140    1.1568   10.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5929    1.0024    9.0188 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8646    0.4718    9.6124 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4867   -0.4667    7.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295   -1.7029    7.4733 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0177   -2.2754    6.6084 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6593   -1.6182    5.4445 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2133   -0.3861    5.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1215    0.1931    6.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5125   -2.3403    4.3595 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.3797    0.4456   -0.4348 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2889    1.1256   -0.3959 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  7 10  1  0
  9 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 11 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
 22 25  2  0
 21 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 29 32  1  0
 33 34  3  0
 17 33  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  33  34
M  SBL   1  1  38
M  SMT   1 CN
M  SBV   1 38   -5.7316    3.0929
M  END
>  <MOL_ID>
molbank-2021-M1284-s011-mod

>  <DOI>
10.3390/M1284

$$$$

File : molbank-2021-M1284-s010.mol

 33 37  0  0  0  0  0  0  0  0999 V2000
   -2.0487    2.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5995    1.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3457    0.9577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5406    0.7869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9908    1.3984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2441    2.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1296    0.0745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3249    0.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2390    1.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4644   -0.6768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4734    1.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2821   -0.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7698   -0.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5876   -0.1861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9185   -0.9349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4396   -1.5983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6213   -1.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1858    1.0635    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8982    1.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6128    1.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6992    0.2422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5062    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9185    0.7855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3664    1.3984    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8419   -0.6827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0862   -0.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3015   -0.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6886   -0.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8603   -1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6450   -1.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2579   -1.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2473   -1.9664    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.7763   -2.3515    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  7 10  1  0
  9 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 11 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
 22 25  2  0
 21 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 29 32  1  0
 16 33  1  0
M  END
>  <MOL_ID>
molbank-2021-M1284-s010

>  <DOI>
10.3390/M1284

$$$$

File : molbank-2021-M1284-s010-mod.mol

 33 37  0  0  0  0  0  0  0  0999 V2000
   -1.0428    1.5491    1.3909 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0204    2.4284    1.5375 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3199    1.9822    1.4348 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5743    0.6384    1.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4968   -0.2507    1.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8117    0.2145    1.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7356   -0.0889    1.0268 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4444   -1.3995    0.7879 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0937   -1.5743    0.7767 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0887    0.4666    1.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3728   -2.8346    0.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5266    0.5104    2.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2739    1.6336    3.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6703    1.6723    4.6398 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3294    0.5925    5.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5876   -0.5299    4.4290 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1858   -0.5704    3.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9303   -2.8343    0.4611 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6278   -4.0472    0.3901 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5959   -4.1983   -0.4859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9445   -3.3105   -1.4712 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9445   -3.5845   -2.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6160   -4.9125   -2.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6854   -5.5904   -0.6153 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2930   -2.8342   -3.1783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2384   -2.1079   -1.6089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9422   -2.1156   -2.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2485   -0.9290   -2.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8443    0.2670   -1.8816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1361    0.2773   -1.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8358   -0.9060   -1.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0301    1.7569   -2.0533 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.4151   -1.8871    5.1270 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  7 10  1  0
  9 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 11 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
 22 25  2  0
 21 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 29 32  1  0
 16 33  1  0
M  END
>  <MOL_ID>
molbank-2021-M1284-s010-mod

>  <DOI>
10.3390/M1284

$$$$

File : molbank-2021-M1284-s009.mol

 36 40  0  0  0  0  0  0  0  0999 V2000
   -1.7433    2.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2941    2.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0403    1.3343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2351    1.1635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6853    1.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9386    2.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8241    0.4511    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0195    0.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0664    1.4401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1590   -0.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7788    1.8516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9767   -0.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4644    0.2764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2821    0.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6131   -0.5584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1341   -1.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3159   -1.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4912    1.4401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2036    1.8516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9182    1.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0046    0.6188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8116    0.4475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2240    1.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6718    1.7750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1474   -0.3061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3917    0.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6070    0.3214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9940   -0.2308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1657   -1.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9504   -1.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5634   -0.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5528   -1.5899    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.2240   -1.6382    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4708   -1.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8075   -2.7281    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7177   -2.3116    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  7 10  1  0
  9 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 11 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
 22 25  2  0
 21 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 29 32  1  0
 34 35  1  0
 34 36  1  0
 33 34  1  0
 16 34  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  33  34  35  36
M  SBL   1  1  40
M  SMT   1 CF3
M  SBV   1 40   -6.2456    3.1359
M  END
>  <MOL_ID>
molbank-2021-M1284-s009

>  <DOI>
10.3390/M1284

$$$$

File : molbank-2021-M1284-s009-mod.mol

 36 40  0  0  0  0  0  0  0  0999 V2000
   -1.0428    1.5491    1.3909 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0204    2.4284    1.5375 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3199    1.9822    1.4348 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5743    0.6384    1.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4968   -0.2507    1.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8117    0.2145    1.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7356   -0.0889    1.0268 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4444   -1.3995    0.7879 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0937   -1.5743    0.7767 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0887    0.4669    1.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3728   -2.8346    0.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5278    0.5116    2.5489 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2757    1.6349    3.3136 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6747    1.6742    4.6368 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3341    0.5939    5.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5905   -0.5279    4.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1878   -0.5689    3.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9303   -2.8343    0.4611 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6278   -4.0472    0.3901 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5959   -4.1983   -0.4859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9445   -3.3105   -1.4712 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9445   -3.5845   -2.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6160   -4.9125   -2.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6854   -5.5904   -0.6153 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2930   -2.8342   -3.1783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2384   -2.1079   -1.6089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9422   -2.1156   -2.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2485   -0.9290   -2.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8443    0.2670   -1.8816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1361    0.2773   -1.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8358   -0.9060   -1.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0301    1.7569   -2.0533 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.8841   -2.8832    4.4067 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3094   -1.7059    5.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6883   -1.5539    4.8503 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0234   -1.7740    6.3991 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  7 10  1  0
  9 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 11 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
 22 25  2  0
 21 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 29 32  1  0
 34 35  1  0
 34 36  1  0
 33 34  1  0
 16 34  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  33  34  35  36
M  SBL   1  1  40
M  SMT   1 CF3
M  SBV   1 40   -6.2456    3.1359
M  END
>  <MOL_ID>
molbank-2021-M1284-s009-mod

>  <DOI>
10.3390/M1284

$$$$

File : molbank-2021-M1284-s008.mol

 33 37  0  0  0  0  0  0  0  0999 V2000
   -1.6385    2.1590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1893    1.5475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9355    0.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1303    0.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5805    1.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8338    1.9881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7193   -0.1180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0853    0.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1712    0.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0542   -0.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8836    1.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8719   -0.9557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3596   -0.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1773   -0.3786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5083   -1.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0293   -1.7908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2111   -1.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5960    0.8710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3084    1.2825    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0230    0.8702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1094    0.0497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9164   -0.1216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3288    0.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7766    1.2059    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2522   -0.8752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4965   -0.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7118   -0.2477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0988   -0.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2705   -1.6068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0552   -1.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6682   -1.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6576   -2.1590    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.3288   -1.2136    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  7 10  1  0
  9 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 11 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
 22 25  2  0
 21 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 29 32  1  0
 15 33  1  0
M  END
>  <MOL_ID>
molbank-2021-M1284-s008

>  <DOI>
10.3390/M1284

$$$$

File : molbank-2021-M1284-s008-mod.mol

 33 37  0  0  0  0  0  0  0  0999 V2000
    3.7743   -2.4362    0.7912 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5671   -1.3419    1.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0038   -0.0996    1.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6275    0.0648    1.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8261   -1.0442    0.8626 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4095   -2.2941    0.6689 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7931    1.1546    1.3133 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4983    0.7878    1.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4405   -0.5435    0.8117 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2346    2.5122    1.6422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7664   -1.3271    0.5157 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6565    3.2225    0.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    3.9479   -0.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1168    4.6001   -1.5007 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4308    4.5262   -1.9309 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3568    3.7990   -1.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700    3.1527   -0.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6712   -2.6079    0.2766 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8301   -3.3850    0.1506 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9469   -4.2339   -0.8459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0848   -4.3667   -1.9042 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3187   -5.2652   -2.8454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5730   -6.0792   -2.6283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2434   -5.4225   -1.0646 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5890   -5.4226   -3.8011 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0483   -3.5463   -1.9886 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3151   -4.0918   -1.8290 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4302   -3.2812   -1.9125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2857   -1.9264   -2.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0241   -1.3803   -2.3140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0938   -2.1878   -2.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6893   -0.9102   -2.2590 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8092    5.1637   -3.0603 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  7 10  1  0
  9 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 11 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
 22 25  2  0
 21 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 29 32  1  0
 15 33  1  0
M  END
>  <MOL_ID>
molbank-2021-M1284-s008-mod

>  <DOI>
10.3390/M1284

$$$$

File : molbank-2021-M1284-s007.mol

 32 36  0  0  0  0  0  0  0  0999 V2000
   -2.0487    2.1590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5995    1.5475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3457    0.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5406    0.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9908    1.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2441    1.9881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1296   -0.1180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3249    0.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2390    0.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4644   -0.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4734    1.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2821   -0.9557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7698   -0.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5876   -0.3786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9185   -1.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4396   -1.7908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6213   -1.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1858    0.8710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8982    1.2825    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6128    0.8702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6992    0.0497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5062   -0.1216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9185    0.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3664    1.2059    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8419   -0.8752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0862   -0.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3015   -0.2477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6886   -0.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8603   -1.6068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6450   -1.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2579   -1.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2473   -2.1590    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  7 10  1  0
  9 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 11 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
 22 25  2  0
 21 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 29 32  1  0
M  END
>  <MOL_ID>
molbank-2021-M1284-s007

>  <DOI>
10.3390/M1284

$$$$

File : molbank-2021-M1284-s007-mod.mol

 32 36  0  0  0  0  0  0  0  0999 V2000
   -5.1334    2.2613   -0.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0861    1.2543   -0.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7081   -0.0625    0.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3596   -0.3912    0.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3964    0.6303    0.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7930    1.9565   -0.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6885   -1.5865    0.3134 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3426   -1.3709    0.3543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0880   -0.0383    0.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3296   -2.9000    0.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7683    0.6071    0.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5963   -3.4353   -0.9700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6428   -4.2061   -1.6085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8876   -4.6975   -2.8772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0857   -4.4179   -3.5074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0392   -3.6471   -2.8689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7965   -3.1601   -1.5981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6687    1.8893    0.0035 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5679    2.5323    0.1457 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9880    3.3615   -0.7834 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3942    3.5868   -1.9989 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9211    4.4529   -2.8475 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1795    5.1239   -2.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    4.3996   -0.6922 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4359    4.6888   -3.9335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7755    2.8959   -2.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9874    3.5704   -2.4096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1387    2.8874   -2.7494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0852    1.5319   -3.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8786    0.8575   -2.9573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7236    1.5370   -2.6232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5340    0.6763   -3.4505 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  7 10  1  0
  9 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 11 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
 22 25  2  0
 21 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 29 32  1  0
M  END
>  <MOL_ID>
molbank-2021-M1284-s007-mod

>  <DOI>
10.3390/M1284

$$$$

File : molbank-2021-M1284-s006.mol

 31 34  0  0  0  0  0  0  0  0999 V2000
   -3.1755    2.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7263    1.9895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4725    1.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6674    1.0363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1176    1.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3709    2.4301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2564    0.3239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4518    0.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3659    1.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5912   -0.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6534    1.7245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4089   -0.5137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8967    0.1492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7144    0.0633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0454   -0.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5664   -1.3489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7482   -1.2630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0590    1.3130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7714    1.7245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4838    1.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1962    1.7245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9081    1.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4838    0.4904    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9081    0.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6205    0.0793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3329    0.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3329    1.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6205    1.7245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0454    0.0793    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.2654   -1.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7826   -2.6009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  7 10  1  0
  9 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 11 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  2  0
 22 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 22  1  0
 26 29  1  0
 30 31  3  0
 17 30  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  30  31
M  SBL   1  1  34
M  SMT   1 CN
M  SBV   1 34   -7.0806    2.9444
M  END
>  <MOL_ID>
molbank-2021-M1284-s006

>  <DOI>
10.3390/M1284

$$$$

File : molbank-2021-M1284-s006-mod.mol

 31 34  0  0  0  0  0  0  0  0999 V2000
    4.7709   -4.1576    3.8420 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3383   -4.4628    2.5595 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3763   -3.5140    1.5612 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8521   -2.2360    1.8361 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2899   -1.9283    3.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2455   -2.8980    4.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0089   -1.1022    1.0677 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5316   -0.0914    1.8189 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7241   -0.5207    3.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6686   -0.9999   -0.3536 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2654    0.2655    4.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2054   -0.6692   -0.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2843   -1.6780   -0.6879 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9402   -1.3761   -0.8196 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5107   -0.0624   -0.7611 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4213    0.9565   -0.5708 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7788    0.6592   -0.4372 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3993   -0.2801    5.3868 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9145    0.4681    6.4533 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0534   -0.0980    7.6686 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6967   -1.3838    7.8577 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9229   -1.9979    9.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6830    0.8163    8.9719 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5978   -1.3345   10.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8222   -1.9429   11.4897 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3705   -3.2125   11.5404 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6949   -3.8760   10.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4677   -3.2742    9.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6512   -3.9744   13.0748 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7296    1.7117   -0.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4839    2.5466   -0.0835 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  7 10  1  0
  9 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 11 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  2  0
 22 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 22  1  0
 26 29  1  0
 30 31  3  0
 17 30  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  30  31
M  SBL   1  1  34
M  SMT   1 CN
M  SBV   1 34   -7.0806    2.9444
M  END
>  <MOL_ID>
molbank-2021-M1284-s006-mod

>  <DOI>
10.3390/M1284

$$$$

File : molbank-2021-M1284-s005.mol

 30 33  0  0  0  0  0  0  0  0999 V2000
   -3.1755    2.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7263    1.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4725    0.9577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6674    0.7869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1176    1.3984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3709    2.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2564    0.0745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4518    0.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3659    1.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5912   -0.6768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6534    1.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4089   -0.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8967   -0.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7144   -0.1861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0454   -0.9349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5664   -1.5983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7482   -1.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0590    1.0635    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7714    1.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4838    1.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1962    1.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9081    1.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4838    0.2409    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9081    0.2409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6205   -0.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3329    0.2409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3329    1.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6205    1.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0454   -0.1701    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.9031   -2.3515    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  7 10  1  0
  9 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 11 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  2  0
 22 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 22  1  0
 26 29  1  0
 16 30  1  0
M  END
>  <MOL_ID>
molbank-2021-M1284-s005

>  <DOI>
10.3390/M1284

$$$$

File : molbank-2021-M1284-s005-mod.mol

 30 33  0  0  0  0  0  0  0  0999 V2000
   -6.1339    2.0295    3.7179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1448    2.4588    2.3985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3084    1.8844    1.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4384    0.8680    1.8474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4326    0.4302    3.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2840    1.0204    4.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5115    0.1129    1.1607 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9116   -0.7772    2.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4238   -0.6415    3.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2100    0.2514   -0.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0444   -1.4143    4.4485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1938    1.3472   -0.4608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8442    1.0495   -0.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0885    2.0533   -0.6256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3281    3.3557   -0.8250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6789    3.6553   -0.8393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6116    2.6507   -0.6540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6211   -1.1747    5.5873 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2601   -1.9101    6.7238 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8585   -1.6614    7.9055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8043   -0.7053    7.9939 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4884   -0.5072    9.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4174   -2.5601    9.2943 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7883   -0.4637   10.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4659   -0.2676   11.5842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8412   -0.1140   11.5802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5413   -0.1570   10.3873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8680   -0.3480    9.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6898    0.1335   13.0743 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.2030    5.2914   -1.0891 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  7 10  1  0
  9 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 11 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  2  0
 22 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 22  1  0
 26 29  1  0
 16 30  1  0
M  END
>  <MOL_ID>
molbank-2021-M1284-s005-mod

>  <DOI>
10.3390/M1284

$$$$

File : molbank-2021-M1284-s004.mol

 33 36  0  0  0  0  0  0  0  0999 V2000
   -2.8701    2.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4209    2.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1671    1.3343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3620    1.1635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8121    1.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0655    2.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9509    0.4511    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1463    0.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0604    1.4401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2858   -0.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3480    1.8516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1035   -0.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5912    0.2764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4089    0.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7399   -0.5584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2609   -1.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4427   -1.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3644    1.4401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0768    1.8516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7892    1.4401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5016    1.8516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2136    1.4401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7892    0.6175    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2136    0.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9260    0.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6384    0.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6384    1.4401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9260    1.8516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3508    0.2065    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.3508   -1.6382    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5977   -1.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9344   -2.7281    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8445   -2.3116    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  7 10  1  0
  9 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 11 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  2  0
 22 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 22  1  0
 26 29  1  0
 31 32  1  0
 31 33  1  0
 30 31  1  0
 16 31  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  30  31  32  33
M  SBL   1  1  36
M  SMT   1 CF3
M  SBV   1 36   -7.5947    2.9874
M  END
>  <MOL_ID>
molbank-2021-M1284-s004

>  <DOI>
10.3390/M1284

$$$$

File : molbank-2021-M1284-s004-mod.mol

 33 36  0  0  0  0  0  0  0  0999 V2000
   -6.1300    2.0352    3.7195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1411    2.4640    2.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3059    1.8883    1.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4381    0.8698    1.8482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4313    0.4333    3.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2812    1.0252    4.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5116    0.1142    1.1616 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9119   -0.7759    2.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4232   -0.6391    3.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2103    0.2521   -0.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0442   -1.4119    4.4498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1938    1.3474   -0.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8443    1.0494   -0.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0881    2.0534   -0.6256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3292    3.3558   -0.8248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6789    3.6549   -0.8388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111    2.6512   -0.6545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6207   -1.1718    5.5887 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2600   -1.9072    6.7253 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8583   -1.6580    7.9070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8034   -0.7013    7.9954 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4873   -0.5026    9.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4175   -2.5568    9.2959 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7871   -0.4593   10.3983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4645   -0.2626   11.5856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8397   -0.1082   11.5817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5398   -0.1509   10.3888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8668   -0.3425    9.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6880    0.1401   13.0759 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8747    5.5016    0.0519 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1339    5.0751   -1.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0176    5.9029   -1.2166 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9316    5.1394   -2.2030 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  7 10  1  0
  9 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 11 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  2  0
 22 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 22  1  0
 26 29  1  0
 31 32  1  0
 31 33  1  0
 30 31  1  0
 16 31  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  30  31  32  33
M  SBL   1  1  36
M  SMT   1 CF3
M  SBV   1 36   -7.5947    2.9874
M  END
>  <MOL_ID>
molbank-2021-M1284-s004-mod

>  <DOI>
10.3390/M1284

$$$$

File : molbank-2021-M1284-s003.mol

 30 33  0  0  0  0  0  0  0  0999 V2000
   -2.7653    1.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3161    1.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0623    0.5811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2572    0.4103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7073    1.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9607    1.8041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8461   -0.3021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0415   -0.1308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9556    0.6869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1810   -1.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2432    1.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9987   -1.1397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4864   -0.4768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3041   -0.5627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6351   -1.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1561   -1.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3379   -1.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4692    0.6869    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1816    1.0985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8940    0.6869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6064    1.0985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3184    0.6869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8940   -0.1356    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3184   -0.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0308   -0.5467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7432   -0.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7432    0.6869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0308    1.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4556   -0.5467    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.4556   -1.3976    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  7 10  1  0
  9 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 11 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  2  0
 22 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 22  1  0
 26 29  1  0
 15 30  1  0
M  END
>  <MOL_ID>
molbank-2021-M1284-s003

>  <DOI>
10.3390/M1284

$$$$

File : molbank-2021-M1284-s003-mod.mol

 30 33  0  0  0  0  0  0  0  0999 V2000
    5.3676    2.1543    1.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1644    3.2582    1.6859 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6772    4.5350    1.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3704    4.7251    1.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5635    3.6064    0.8056 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0724    2.3213    0.9798 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6134    5.8499    0.8230 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3652    5.4954    0.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2624    4.1397    0.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0826    7.2283    0.9847 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0804    3.3580   -0.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8030    7.6636   -0.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1014    8.2676   -1.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7611    8.6677   -2.4385 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1252    8.4629   -2.5590 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8267    7.8575   -1.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1659    7.4638   -0.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1261    2.0600   -0.0222 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0012    1.3161   -0.4015 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0486   -0.0308   -0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1783   -0.6620   -0.0127 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2005   -2.0576    0.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3260   -0.9399   -0.8530 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6476   -2.8346   -0.9244 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6713   -4.2119   -0.8255 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2457   -4.8178    0.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7974   -4.0459    1.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7806   -2.6683    1.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2748   -6.5494    0.3988 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.7712    8.8540   -3.6792 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  7 10  1  0
  9 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 11 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  2  0
 22 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 22  1  0
 26 29  1  0
 15 30  1  0
M  END
>  <MOL_ID>
molbank-2021-M1284-s003-mod

>  <DOI>
10.3390/M1284

$$$$

File : molbank-2021-M1284-s002.mol

 29 32  0  0  0  0  0  0  0  0999 V2000
   -3.1755    1.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7263    1.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4725    0.5811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6674    0.4103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1176    1.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3709    1.8041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2564   -0.3021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4518   -0.1308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3659    0.6869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5912   -1.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6534    1.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4089   -1.1397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8967   -0.4768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7144   -0.5627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0454   -1.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5664   -1.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7482   -1.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0590    0.6869    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7714    1.0985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4838    0.6869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1962    1.0985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9081    0.6869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4838   -0.1356    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9081   -0.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6205   -0.5467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3329   -0.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3329    0.6869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6205    1.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0454   -0.5467    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  7 10  1  0
  9 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 11 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  2  0
 22 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 22  1  0
 26 29  1  0
M  END
>  <MOL_ID>
molbank-2021-M1284-s002

>  <DOI>
10.3390/M1284

$$$$

File : molbank-2021-M1284-s002-mod.mol

 29 32  0  0  0  0  0  0  0  0999 V2000
   -2.9217    7.9023   -3.6065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2720    7.6770   -2.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3295    7.2605   -1.3683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0127    7.0614   -1.7703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6595    7.2894   -3.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6232    7.7108   -4.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1258    6.6577   -1.1058 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1858    6.6243   -1.9628 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7807    6.9929   -3.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1890    6.3194    0.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6184    7.0832   -4.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2092    4.8787    0.5104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7507    3.8848    0.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3854    2.5633    0.6449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9396    2.2357    0.8638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9002    3.2291    0.9007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5343    4.5511    0.7288 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0939    7.4568   -5.5429 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8912    7.5427   -6.6917 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3469    7.9304   -7.8622 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0358    8.2355   -7.9275 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5106    8.7227   -9.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3212    8.0355   -9.2661 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2001    8.1121  -10.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7412    8.5948  -11.5033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5924    9.6856  -11.4780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9035   10.2958  -10.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3690    9.8142   -9.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2717   10.2890  -12.9572 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  7 10  1  0
  9 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 11 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  2  0
 22 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 22  1  0
 26 29  1  0
M  END
>  <MOL_ID>
molbank-2021-M1284-s002-mod

>  <DOI>
10.3390/M1284

$$$$

File : molbank-2021-M1283-s002.mol

 35 38  0  0  0  0  0  0  0  0999 V2000
   -1.0920   -0.1258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3667   -0.1258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0636   -0.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0034    0.5027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4159   -1.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0636   -1.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6417   -1.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9946   -1.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6417   -0.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8210    0.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2335    1.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2335   -0.2117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8210    1.9316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9049    1.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2349    0.6591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8949    0.6591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2249    1.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8949    1.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2349    1.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4930    0.5027    0.0000 Se  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1132    1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2922    1.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0870    1.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3548    2.6902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1763    2.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5556    1.9252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4552   -0.7543    0.0000 Se  0  0  0  0  0  0  0  0  0  0  0  0
   -2.2773   -0.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6882   -0.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5103   -0.0430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9210   -0.7546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5102   -1.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6880   -1.4666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0542   -2.6902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9210    1.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  1 20  1  0
  1 27  1  0
  3  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  3  1  0
  4 10  1  0
 10 11  1  0
 10 12  2  0
 11 13  2  0
 11 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
  7 34  1  0
 17 35  1  0
 25 26  2  0
 24 25  1  0
 23 24  2  0
 22 23  1  0
 21 22  2  0
 21 26  1  0
 20 21  1  0
 32 33  2  0
 31 32  1  0
 30 31  2  0
 29 30  1  0
 28 29  2  0
 28 33  1  0
 27 28  1  0
M  END
>  <MOL_ID>
molbank-2021-M1283-s002

>  <DOI>
10.3390/M1283

$$$$

File : molbank-2021-M1283-s002-mod.mol

 35 38  0  0  0  0  0  0  0  0999 V2000
    3.3862    0.9362    0.5782 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1573    0.4340    0.6842 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9886    1.3415    0.7345 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9762   -0.9108    0.7464 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8543    2.3629   -0.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2340    3.2093   -0.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1965    3.0395    0.8292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0691    2.0279    1.7642 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0177    1.1786    1.7223 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3269   -1.4877   -0.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1829   -2.9718   -0.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8585   -0.8013   -1.1647 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5480   -3.6505    0.6041 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5971   -3.6139   -1.5241 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3346   -4.9881   -1.5245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2138   -5.5810   -2.6417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5047   -4.8203   -3.7613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2475   -3.4599   -3.7689 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2952   -2.8511   -2.6576 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6640    2.8744    0.6673 Se  0  0  0  0  0  0  0  0  0  0  0  0
    3.7489    3.1513    2.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9721    3.1608    3.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0320    3.3565    4.6168 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8687    3.5427    5.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6455    3.5333    4.6961 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5860    3.3428    3.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9171   -0.2629    0.3330 Se  0  0  0  0  0  0  0  0  0  0  0  0
    6.3967    1.0221    0.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0922    1.3083    1.4566 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1359    2.2143    1.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4842    2.8341    0.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7887    2.5479   -0.9144 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7483    1.6380   -0.8898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3859    3.9635    0.8806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1041   -5.4765   -4.9783 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  1 20  1  0
  1 27  1  0
  3  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  3  1  0
  4 10  1  0
 10 11  1  0
 10 12  2  0
 11 13  2  0
 11 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
  7 34  1  0
 17 35  1  0
 25 26  2  0
 24 25  1  0
 23 24  2  0
 22 23  1  0
 21 22  2  0
 21 26  1  0
 20 21  1  0
 32 33  2  0
 31 32  1  0
 30 31  2  0
 29 30  1  0
 28 29  2  0
 28 33  1  0
 27 28  1  0
M  END
>  <MOL_ID>
molbank-2021-M1283-s002-mod

>  <DOI>
10.3390/M1283

$$$$

File : molbank-2021-M1281-s002.mol

 17 18  0  0  0  0  0  0  0  0999 V2000
    7.4406   -5.1403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5656   -6.3070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9406   -5.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9406   -3.3487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4822   -5.7237    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.0239   -5.2653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5239   -5.5987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9822   -5.3903    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.8989   -4.7653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3989   -4.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9406   -4.6820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9406   -4.0153    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.9822   -3.5153    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   10.3572   -4.0153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9822   -4.5153    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.4406   -4.3070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4406   -3.7237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 17  4  2  0  0  0  0
  5  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  3  1  0  0  0  0
  8  5  1  0  0  0  0
  6 11  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 16 11  2  0  0  0  0
 14 12  2  0  0  0  0
 13 17  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
G    1  5
Me
G    2  5
Me
G    3  5
Me
M  STY  3   1 SUP   2 SUP   3 SUP
M  SLB  3   1   1   2   2   3   3
M  SAL   1  1   1
M  SBL   1  1   2
M  SMT   1 Me
M  SBV   1   2    0.0417   -0.5833
M  SAL   2  1   2
M  SBL   2  1   3
M  SMT   2 Me
M  SBV   2   3   -0.0833    0.5833
M  SAL   3  1   3
M  SBL   3  1   4
M  SMT   3 Me
M  SBV   3   4    0.5417   -0.2500
M  END
>  <MOL_ID>
molbank-2021-M1281-s002

>  <DOI>
10.3390/M1281

$$$$

File : molbank-2021-M1281-s002-mod.mol

 17 18  0  0  0  0  0  0  0  0999 V2000
   -3.8555    9.4006   -1.8218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5198   10.2874   -1.8443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1641    8.4255   -3.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7943    4.6148    0.0086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3807    9.0312   -1.9926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5109    5.7728    0.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8445    6.7563   -1.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9832    8.0114   -0.9235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5063    7.6497   -1.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0847    6.6999    0.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0210    5.5118    0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0433    2.5176    0.0056 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0211    1.7077    0.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4601    2.7420    0.0229 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5434    4.2618    0.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8668    3.8285    0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
 17  4  2  0  0  0  0
  5  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  3  1  0  0  0  0
  8  5  1  0  0  0  0
  6 11  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 16 11  2  0  0  0  0
 14 12  2  0  0  0  0
 13 17  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
G    1  5
Me
G    2  5
Me
G    3  5
Me
M  STY  3   1 SUP   2 SUP   3 SUP
M  SLB  3   1   1   2   2   3   3
M  SAL   1  1   1
M  SBL   1  1   2
M  SMT   1 Me
M  SBV   1   2    0.0417   -0.5833
M  SAL   2  1   2
M  SBL   2  1   3
M  SMT   2 Me
M  SBV   2   3   -0.0833    0.5833
M  SAL   3  1   3
M  SBL   3  1   4
M  SMT   3 Me
M  SBV   3   4    0.5417   -0.2500
M  END
>  <MOL_ID>
molbank-2021-M1281-s002-mod

>  <DOI>
10.3390/M1281

$$$$

File : molbank-2021-M1280-s001.mol

 50 56  0  0  0  0  0  0  0  0999 V2000
   -0.0578   -0.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4261    0.5426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0913    1.2946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7274    1.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2112    0.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8764   -0.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2447    0.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5795   -0.2954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0622    2.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8808    2.2187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3847   -0.4666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4707   -1.2852    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.7188   -1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1680   -1.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2924    2.9315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0976    2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1836    1.9417    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.4316    1.6069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3222   -2.9315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0351   -2.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0351   -1.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3222   -1.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6094   -1.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6094   -2.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3222   -0.4621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6094   -0.0505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8965   -0.4621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8965   -1.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6094    0.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8965    1.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1836    0.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1836   -0.0505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1836   -1.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0351    0.2954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0351   -0.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3222   -0.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6094   -0.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6094    0.2954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3222    0.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8965   -0.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1836   -0.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1836    0.2954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8965    0.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4707   -0.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7579   -0.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7579    0.2954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4707    0.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8965    1.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8234    2.1514    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    2.5164   -2.2504    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  2  7  1  0
  7  8  1  0
  4  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  8  1  0
 10 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 10  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 22 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 26 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
 28 33  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 34  1  0
 37 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 38  1  0
 41 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 42  1  0
 43 48  1  0
 48 17  1  0
 33 12  1  0
M  CHG  4  12   1  17   1  49  -1  50  -1
M  END
>  <MOL_ID>
molbank-2021-M1280-s001

>  <DOI>
10.3390/M1280

$$$$

File : molbank-2021-M1280-s001-mod.mol

 50 56  0  0  0  0  0  0  0  0999 V2000
    4.8406    1.8401   -1.8677 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0078    0.8187   -1.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6406   -0.1345   -2.2854 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0401   -0.1482   -3.5421 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8740    0.8402   -4.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2854    1.8564   -3.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5185    0.7906   -0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0548    0.7308   -0.0136 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5866   -1.2576   -4.4558 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9276   -2.5515   -3.8593 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2099    1.7842    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0161    1.3371    0.0094 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2882   -0.4032   -0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1404   -3.2908   -3.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8352   -4.4029   -2.7114 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0145   -4.3442   -3.3477 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.0748   -3.2404   -4.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8700   -0.3778    2.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2464   -0.1202    3.4544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7832    0.9621    4.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8973    1.8558    3.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5056    1.5878    2.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0213    0.4407    1.4629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4026    2.9766    4.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5294    3.8384    3.4945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1335    3.5676    2.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6283    2.4468    1.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0083    4.9818    4.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1598    5.8004    3.4644 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2164    5.5429    2.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2471    4.4609    1.4695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2221    2.1688    0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7117   -8.8380   -2.6971 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5186   -9.7771   -3.7106 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0760   -9.6264   -4.9392 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8733   -8.4931   -5.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0806   -7.5084   -4.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4665   -7.7259   -2.8888 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4608   -8.3068   -6.4579 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2422   -7.1762   -6.6891 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4451   -6.1888   -5.6238 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8578   -6.3752   -4.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8508   -6.9552   -7.9433 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6057   -5.8433   -8.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7990   -4.9042   -7.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2419   -5.0553   -5.8926 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0668   -5.3610   -3.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7990   10.8004    9.1557 Cl  0  5  0  0  0  0  0  0  0  0  0  0
   17.7990   15.8004   14.1557 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  2  7  1  0
  7  8  1  0
  4  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  8  1  0
 10 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 10  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 22 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 26 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
 28 33  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 34  1  0
 37 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 38  1  0
 41 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 42  1  0
 43 48  1  0
 48 17  1  0
 33 12  1  0
M  CHG  4  12   1  17   1  49  -1  50  -1
M  END
>  <MOL_ID>
molbank-2021-M1280-s001-mod

>  <DOI>
10.3390/M1280

$$$$

File : molbank-2021-M1279-s002.mol

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.3572    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296   -1.4437    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  2  0
  2 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 18 21  1  0
M  END
>  <MOL_ID>
molbank-2021-M1279-s002

>  <DOI>
10.3390/M1279

$$$$

File : molbank-2021-M1279-s002-mod.mol

 21 23  0  0  0  0  0  0  0  0999 V2000
    4.8820   -0.2549   -0.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8338    1.1366   -0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0015    1.8798    0.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2284    1.2342    0.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2706   -0.1718    0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0816   -0.9062   -0.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3782    1.9393    0.1454 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5737    1.3296    0.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6899   -0.0752    0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5719   -0.8437    0.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5842    2.0069    0.2238 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6329    1.7697   -0.0237 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9268    1.7765    1.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3293    1.1569    2.0885 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6642    2.5369    1.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9301    2.5459    2.3980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2514    3.2529    2.4696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7052    3.9623    1.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0185    3.9578    0.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1986    3.2499    0.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1904    4.8555    1.4700 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  2  0
  2 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 18 21  1  0
M  END
>  <MOL_ID>
molbank-2021-M1279-s002-mod

>  <DOI>
10.3390/M1279

$$$$

File : molbank-2021-M1278-s002.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 66 75 0 0 0
M  V30 BEGIN ATOM
M  V30 1 N -0.714471 1.650000 0.000000 0
M  V30 2 C -0.714471 0.825000 0.000000 0
M  V30 3 C 0.000000 0.412500 0.000000 0
M  V30 4 C 0.714471 0.825000 0.000000 0
M  V30 5 N 0.714471 1.650000 0.000000 0
M  V30 6 C 0.000000 2.062500 0.000000 0
M  V30 7 C -1.428942 0.412500 0.000000 0
M  V30 8 C 1.428942 0.412500 0.000000 0
M  V30 9 C 2.143413 0.825000 0.000000 0
M  V30 10 C -2.143413 0.825000 0.000000 0
M  V30 11 C -2.857884 0.412500 0.000000 0
M  V30 12 C 2.857884 0.412500 0.000000 0
M  V30 13 C -3.572355 0.825000 0.000000 0
M  V30 14 C -4.286826 0.412500 0.000000 0
M  V30 15 C -4.286826 -0.412500 0.000000 0
M  V30 16 C -3.572355 -0.825000 0.000000 0
M  V30 17 C -2.857884 -0.412500 0.000000 0
M  V30 18 C 2.857884 -0.412500 0.000000 0
M  V30 19 C 3.572355 -0.825000 0.000000 0
M  V30 20 C 4.286826 -0.412500 0.000000 0
M  V30 21 C 4.286826 0.412500 0.000000 0
M  V30 22 C 3.572355 0.825000 0.000000 0
M  V30 23 C -5.001297 -0.825000 0.000000 0
M  V30 24 C 5.001297 -0.825000 0.000000 0
M  V30 25 C -5.715768 -0.412500 0.000000 0
M  V30 26 C -6.430238 -0.825000 0.000000 0
M  V30 27 C -6.430238 -1.650000 0.000000 0
M  V30 28 C -5.715768 -2.062499 0.000000 0
M  V30 29 C -5.001297 -1.650000 0.000000 0
M  V30 30 C 5.001297 -1.650000 0.000000 0
M  V30 31 C 5.715768 -2.062500 0.000000 0
M  V30 32 C 6.430238 -1.650000 0.000000 0
M  V30 33 C 6.430238 -0.825000 0.000000 0
M  V30 34 C 5.715768 -0.412500 0.000000 0
M  V30 35 N -7.144709 -2.062500 0.000000 0
M  V30 36 N 7.144709 -2.062500 0.000000 0
M  V30 37 C 0.000000 2.887500 0.000000 0
M  V30 38 C 0.714471 3.300000 0.000000 0
M  V30 39 C 0.714471 4.125000 0.000000 0
M  V30 40 C 0.000000 4.537500 0.000000 0
M  V30 41 C -0.714471 4.125000 0.000000 0
M  V30 42 C -0.714471 3.300000 0.000000 0
M  V30 43 C -7.859181 -1.650000 0.000000 0
M  V30 44 C -7.144709 -2.887500 0.000000 0
M  V30 45 C 7.859181 -1.650000 0.000000 0
M  V30 46 C 7.144709 -2.887500 0.000000 0
M  V30 47 C -7.859181 -0.825000 0.000000 0
M  V30 48 C -8.573652 -0.412499 0.000000 0
M  V30 49 C -9.288122 -0.825000 0.000000 0
M  V30 50 C -9.288122 -1.650000 0.000000 0
M  V30 51 C -8.573652 -2.062500 0.000000 0
M  V30 52 C -7.859181 -3.300000 0.000000 0
M  V30 53 C -7.859181 -4.125000 0.000000 0
M  V30 54 C -7.144709 -4.537500 0.000000 0
M  V30 55 C -6.430238 -4.125000 0.000000 0
M  V30 56 C -6.430238 -3.300000 0.000000 0
M  V30 57 C 6.430238 -3.300000 0.000000 0
M  V30 58 C 6.430238 -4.125000 0.000000 0
M  V30 59 C 7.144709 -4.537500 0.000000 0
M  V30 60 C 7.859181 -4.125000 0.000000 0
M  V30 61 C 7.859181 -3.300000 0.000000 0
M  V30 62 C 8.573652 -2.062500 0.000000 0
M  V30 63 C 9.288122 -1.650000 0.000000 0
M  V30 64 C 9.288122 -0.825000 0.000000 0
M  V30 65 C 8.573652 -0.412500 0.000000 0
M  V30 66 C 7.859181 -0.825000 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 2 3 4
M  V30 4 1 4 5
M  V30 5 2 5 6
M  V30 6 1 6 1
M  V30 7 1 2 7
M  V30 8 1 4 8
M  V30 9 2 8 9
M  V30 10 2 7 10
M  V30 11 1 10 11
M  V30 12 1 9 12
M  V30 13 2 11 13
M  V30 14 1 13 14
M  V30 15 2 14 15
M  V30 16 1 15 16
M  V30 17 2 16 17
M  V30 18 1 17 11
M  V30 19 2 12 18
M  V30 20 1 18 19
M  V30 21 2 19 20
M  V30 22 1 20 21
M  V30 23 2 21 22
M  V30 24 1 22 12
M  V30 25 1 15 23
M  V30 26 1 20 24
M  V30 27 2 23 25
M  V30 28 1 25 26
M  V30 29 2 26 27
M  V30 30 1 27 28
M  V30 31 2 28 29
M  V30 32 1 29 23
M  V30 33 2 24 30
M  V30 34 1 30 31
M  V30 35 2 31 32
M  V30 36 1 32 33
M  V30 37 2 33 34
M  V30 38 1 34 24
M  V30 39 1 27 35
M  V30 40 1 32 36
M  V30 41 1 6 37
M  V30 42 2 37 38
M  V30 43 1 38 39
M  V30 44 2 39 40
M  V30 45 1 40 41
M  V30 46 2 41 42
M  V30 47 1 42 37
M  V30 48 1 35 43
M  V30 49 1 35 44
M  V30 50 1 36 45
M  V30 51 1 36 46
M  V30 52 2 43 47
M  V30 53 1 47 48
M  V30 54 2 48 49
M  V30 55 1 49 50
M  V30 56 2 50 51
M  V30 57 1 51 43
M  V30 58 2 44 52
M  V30 59 1 52 53
M  V30 60 2 53 54
M  V30 61 1 54 55
M  V30 62 2 55 56
M  V30 63 1 56 44
M  V30 64 2 46 57
M  V30 65 1 57 58
M  V30 66 2 58 59
M  V30 67 1 59 60
M  V30 68 2 60 61
M  V30 69 1 61 46
M  V30 70 2 45 62
M  V30 71 1 62 63
M  V30 72 2 63 64
M  V30 73 1 64 65
M  V30 74 2 65 66
M  V30 75 1 66 45
M  V30 END BOND
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2021-M1278-s002

>  <DOI>
10.3390/M1278

$$$$

File : molbank-2021-M1278-s002-mod.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 66 75 0 0 0
M  V30 BEGIN ATOM
M  V30 1 N  5.042013 4.912225 -3.955549 0
M  V30 2 C  4.988413 6.239246 -3.817296 0
M  V30 3 C  3.796399 6.828876 -3.382967 0
M  V30 4 C  2.704249 5.996340 -3.115953 0
M  V30 5 N  2.837855 4.678450 -3.284025 0
M  V30 6 C  3.983915 4.158479 -3.697134 0
M  V30 7 C  6.168084 7.069059 -4.111817 0
M  V30 8 C  1.426384 6.564929 -2.656909 0
M  V30 9 C  0.382824 5.755685 -2.403556 0
M  V30 10 C  7.308853 6.492049 -4.528693 0
M  V30 11 C  8.488422 7.321791 -4.823188 0
M  V30 12 C  -0.894930 6.324225 -1.944552 0
M  V30 13 C  9.675772 6.722280 -5.256985 0
M  V30 14 C  10.773436 7.496772 -5.531308 0
M  V30 15 C  10.706784 8.882537 -5.378019 0
M  V30 16 C  9.523161 9.482307 -4.944892 0
M  V30 17 C  8.421805 8.711414 -4.675189 0
M  V30 18 C  -1.981249 5.482981 -1.680707 0
M  V30 19 C  -3.170602 6.014257 -1.252759 0
M  V30 20 C  -3.297971 7.393503 -1.080297 0
M  V30 21 C  -2.215370 8.234329 -1.343492 0
M  V30 22 C  -1.022781 7.705958 -1.766052 0
M  V30 23 C  11.894081 9.717870 -5.674971 0
M  V30 24 C  -4.584111 7.965796 -0.617737 0
M  V30 25 C  11.829569 11.103094 -5.522412 0
M  V30 26 C  12.935013 11.877874 -5.799224 0
M  V30 27 C  14.114166 11.280004 -6.230800 0
M  V30 28 C  14.180882 9.899315 -6.383627 0
M  V30 29 C  13.079920 9.119838 -6.102078 0
M  V30 30 C  -4.713513 9.344056 -0.444725 0
M  V30 31 C  -5.910571 9.873963 -0.014417 0
M  V30 32 C  -6.989033 9.035941 0.247782 0
M  V30 33 C  -6.862435 7.661682 0.076043 0
M  V30 34 C  -5.669244 7.127730 -0.360033 0
M  V30 35 N  15.232694 12.067249 -6.511550 0
M  V30 36 N  -8.200703 9.575140 0.684589 0
M  V30 37 C  4.087270 2.688705 -3.869568 0
M  V30 38 C  5.282323 2.117708 -4.303073 0
M  V30 39 C  5.372941 0.749682 -4.461315 0
M  V30 40 C  4.280573 -0.054399 -4.190069 0
M  V30 41 C  3.090195 0.507453 -3.764968 0
M  V30 42 C  2.989811 1.873803 -3.598212 0
M  V30 43 C  16.342779 12.032563 -5.662543 0
M  V30 44 C  15.242463 12.890114 -7.641641 0
M  V30 45 C  -9.308904 9.585214 -0.167523 0
M  V30 46 C  -8.305610 10.104904 1.974027 0
M  V30 47 C  16.270858 12.604999 -4.398677 0
M  V30 48 C  17.369175 12.568517 -3.562398 0
M  V30 49 C  18.539583 11.962673 -3.981518 0
M  V30 50 C  18.614653 11.391878 -5.238946 0
M  V30 51 C  17.518610 11.420523 -6.078526 0
M  V30 52 C  16.303172 13.760399 -7.860074 0
M  V30 53 C  16.309830 14.571492 -8.977694 0
M  V30 54 C  15.262482 14.517847 -9.879220 0
M  V30 55 C  14.205044 13.652716 -9.664886 0
M  V30 56 C  14.194271 12.835346 -8.551864 0
M  V30 57 C  -9.472461 10.746454 2.370369 0
M  V30 58 C  -9.572865 11.268194 3.645005 0
M  V30 59 C  -8.513783 11.152262 4.526748 0
M  V30 60 C  -7.350816 10.514277 4.135532 0
M  V30 61 C  -7.245398 9.985995 2.863985 0
M  V30 62 C  -9.336823 10.438746 -1.263387 0
M  V30 63 C  -10.432916 10.445767 -2.103341 0
M  V30 64 C  -11.501819 9.604151 -1.854959 0
M  V30 65 C  -11.477348 8.753255 -0.765031 0
M  V30 66 C  -10.382373 8.737609 0.076284 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 6 1 6 1
M  V30 2 1 2 3
M  V30 7 1 2 7
M  V30 3 2 3 4
M  V30 4 1 4 5
M  V30 8 1 4 8
M  V30 5 2 5 6
M  V30 41 1 6 37
M  V30 10 2 7 10
M  V30 9 2 8 9
M  V30 12 1 9 12
M  V30 11 1 10 11
M  V30 13 2 11 13
M  V30 18 1 17 11
M  V30 19 2 12 18
M  V30 24 1 22 12
M  V30 14 1 13 14
M  V30 15 2 14 15
M  V30 16 1 15 16
M  V30 25 1 15 23
M  V30 17 2 16 17
M  V30 20 1 18 19
M  V30 21 2 19 20
M  V30 22 1 20 21
M  V30 26 1 20 24
M  V30 23 2 21 22
M  V30 27 2 23 25
M  V30 32 1 29 23
M  V30 33 2 24 30
M  V30 38 1 34 24
M  V30 28 1 25 26
M  V30 29 2 26 27
M  V30 30 1 27 28
M  V30 39 1 27 35
M  V30 31 2 28 29
M  V30 34 1 30 31
M  V30 35 2 31 32
M  V30 36 1 32 33
M  V30 40 1 32 36
M  V30 37 2 33 34
M  V30 48 1 35 43
M  V30 49 1 35 44
M  V30 50 1 36 45
M  V30 51 1 36 46
M  V30 42 2 37 38
M  V30 47 1 42 37
M  V30 43 1 38 39
M  V30 44 2 39 40
M  V30 45 1 40 41
M  V30 46 2 41 42
M  V30 52 2 43 47
M  V30 57 1 51 43
M  V30 58 2 44 52
M  V30 63 1 56 44
M  V30 70 2 45 62
M  V30 75 1 66 45
M  V30 64 2 46 57
M  V30 69 1 61 46
M  V30 53 1 47 48
M  V30 54 2 48 49
M  V30 55 1 49 50
M  V30 56 2 50 51
M  V30 59 1 52 53
M  V30 60 2 53 54
M  V30 61 1 54 55
M  V30 62 2 55 56
M  V30 65 1 57 58
M  V30 66 2 58 59
M  V30 67 1 59 60
M  V30 68 2 60 61
M  V30 71 1 62 63
M  V30 72 2 63 64
M  V30 73 1 64 65
M  V30 74 2 65 66
M  V30 END BOND
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2021-M1278-s002-mod

>  <DOI>
10.3390/M1278

$$$$

File : molbank-2021-M1276-s002.mol

 47 51  0  0  0  0  0  0  0  0999 V2000
   -3.9327    1.0411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9327    0.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1890   -0.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5026    0.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5026    1.0411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1890    1.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7589    1.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0725    1.0411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3288    1.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3576    1.0411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1012    1.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7877    1.0411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5313    1.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2178    1.0411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2178    0.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9042   -0.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6479    0.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6479    1.0411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9042    1.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3343   -0.2174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3343   -1.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6479   -1.4187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9042   -1.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2178   -1.4187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2178   -2.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9042   -2.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6479   -2.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1012    2.2424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3576    2.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3288    2.2424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3576    3.5008    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.6191   -0.2174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6191   -1.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9327   -1.4187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9327   -2.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1890   -2.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5026   -2.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5026   -1.4187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1890   -1.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6191    1.4415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3343    1.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3343    2.2424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3343    1.4415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0725   -2.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7589   -2.6771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5313   -2.6771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5350   -3.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 11 28  1  0
 28 29  2  0
 30 29  1  0
  9 30  2  0
 29 31  1  0
  2 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 34  1  0
 40 41  1  0
  1 40  1  0
 43 42  1  0
 18 43  1  0
 45 44  1  0
 37 45  1  0
 46 47  1  0
 25 46  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  40  41
M  SBL   1  1  45
M  SMT   1 OMe
M  SBV   1 45  -16.3401    7.3878
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  42  43
M  SBL   2  1  47
M  SMT   2 OMe
M  SBV   2 47  -14.9672    7.3878
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  2  44  45
M  SBL   3  1  49
M  SMT   3 OMe
M  SBV   3 49  -14.9100    6.5870
M  STY  1   4 SUP
M  SLB  1   4   4
M  SAL   4  2  46  47
M  SBL   4  1  51
M  SMT   4 OMe
M  SBV   4 51  -16.3401    6.5870
M  END
>  <MOL_ID>
molbank-2021-M1276-s002

>  <DOI>
10.3390/M1276

$$$$

File : molbank-2021-M1276-s002-mod.mol

 47 51  0  0  0  0  0  0  0  0999 V2000
   -1.1734   -2.1029    0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0458   -2.7782   -0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2372   -2.0669   -0.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2210   -0.6884   -0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1982   -0.7216    0.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0179    1.4683    0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1371    2.1562    0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1171    3.6279    0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3118    4.3544    0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2345    5.7505    0.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4589    6.5671    0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3723    7.9086    0.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5974    8.7256    0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8515    8.1081   -0.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9970    8.8751   -0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9090   10.2598   -0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6622   10.8826    0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5093   10.1212    0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0416   11.0109   -0.0176 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2859   10.3083   -0.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4219   11.2985   -0.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9534   11.7460    1.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9951   12.6534    1.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5076   13.1159   -0.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9722   12.6657   -1.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9346   11.7536   -1.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0308    6.3318    0.0257 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0709    5.6087    0.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0434    4.2911    0.0255 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6070    6.4172    0.0518 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0678   -4.1370   -0.0198 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3513   -4.7650   -0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1780   -6.2620   -0.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0868   -6.9412   -1.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9284   -8.3135   -1.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8604   -9.0101   -0.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9518   -8.3263    1.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1163   -6.9547    1.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3387   -2.8039    0.0103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5508   -2.0472    0.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2705   12.8110    0.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5804   12.2401    0.0125 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6431  -11.0115    1.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7051  -10.3602   -0.0594 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5326   14.0082   -0.0542 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0096   14.4408   -1.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 11 28  1  0
 28 29  2  0
 30 29  1  0
  9 30  2  0
 29 31  1  0
  2 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 34  1  0
 40 41  1  0
  1 40  1  0
 43 42  1  0
 18 43  1  0
 45 44  1  0
 37 45  1  0
 46 47  1  0
 25 46  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  40  41
M  SBL   1  1  45
M  SMT   1 OMe
M  SBV   1 45  -16.3401    7.3878
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  42  43
M  SBL   2  1  47
M  SMT   2 OMe
M  SBV   2 47  -14.9672    7.3878
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  2  44  45
M  SBL   3  1  49
M  SMT   3 OMe
M  SBV   3 49  -14.9100    6.5870
M  STY  1   4 SUP
M  SLB  1   4   4
M  SAL   4  2  46  47
M  SBL   4  1  51
M  SMT   4 OMe
M  SBV   4 51  -16.3401    6.5870
M  END
>  <MOL_ID>
molbank-2021-M1276-s002-mod

>  <DOI>
10.3390/M1276

$$$$

File : molbank-2021-M1277-s002.mol

 12 12  0  0  0  0  0  0  0  0999 V2000
   -0.3572   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0715   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0715   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0715    1.4437    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0715    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7859   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7859    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7859    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  1  0
  1  9  1  0
 11 12  1  0
  5 11  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2   9  10
M  SBL   1  1   2
M  SMT   1 OMe
M  SBV   1   2    0.7144   -0.4125
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  11  12
M  SBL   2  1   4
M  SMT   2 OMe
M  SBV   2   4   -0.7144   -0.4125
M  END
>  <MOL_ID>
molbank-2021-M1277-s002

>  <DOI>
10.3390/M1277

$$$$

File : molbank-2021-M1277-s002-mod.mol

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.1757    2.0893    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3848    1.4084   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4009    0.0267   -0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138   -0.6803   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0167    1.3821    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3312    2.1191    0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8940    2.4295    1.8779 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.1605    3.4482    0.0099 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4264    4.1111    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1651   -0.7001    0.0099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0703   -2.1259    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  1  0
  1  9  1  0
 11 12  1  0
  5 11  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2   9  10
M  SBL   1  1   2
M  SMT   1 OMe
M  SBV   1   2    0.7144   -0.4125
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  11  12
M  SBL   2  1   4
M  SMT   2 OMe
M  SBV   2   4   -0.7144   -0.4125
M  END
>  <MOL_ID>
molbank-2021-M1277-s002-mod

>  <DOI>
10.3390/M1277

$$$$

File : molbank-2021-M1275-s002.mol

 32 34  0  0  0  0  0  0  0  0999 V2000
    2.7219   -1.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1357   -1.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7274   -0.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9053   -0.4408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4915   -1.1512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8998   -1.8648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1412    0.2664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9633    0.2633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3771    0.9737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3717   -0.4503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3575    0.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6052   -0.1592    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6880   -0.9772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0749   -1.5250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5315    0.9758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1052    0.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1021    1.0767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8188   -0.1538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8125    1.4905    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5292    0.2600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2428   -0.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2459   -0.9704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5355   -1.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8220   -0.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2263    0.7801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5229    1.9043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3987    2.2009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9595   -1.3788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9627   -2.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9532    0.2655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6667   -0.1428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3771    0.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  3  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  4 11  1  0
 11 12  1  0
 12 13  1  0
 13  5  1  0
 13 14  2  0
 11 15  2  0
 12 16  1  0
 16 17  1  1
 16 18  1  0
 17 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 18  1  0
 19 25  1  0
 19 26  2  0
 19 27  2  0
 28 29  1  0
 22 28  1  0
 31 32  1  0
 30 31  1  0
 21 30  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  28  29
M  SBL   1  1  31
M  SMT   1 OCH3
M  SBV   1 31  -10.4985   14.5339
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  3  30  31  32
M  SBL   2  1  34
M  SMT   2 OCH2CH3
M  SBV   2 34  -10.4953   15.3560
M  END
>  <MOL_ID>
molbank-2021-M1275-s002

>  <DOI>
10.3390/M1275

$$$$

File : molbank-2021-M1275-s002-mod.mol

 32 34  0  0  0  0  0  0  0  0999 V2000
    4.2071    1.8571   -0.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4121    2.9832   -0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0214    2.8654   -0.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4400    1.6000   -0.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2614    0.4526   -0.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6385    0.5906   -0.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216    4.0041   -0.0456 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6269    5.1150   -0.6922 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7183    6.3146   -0.7713 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7229    5.1492   -1.2103 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0524    1.1042   -0.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0762   -0.2407   -0.1065 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3398   -0.7025   -0.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6679   -1.8719   -0.1093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9469    1.7952   -0.0977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1168   -1.0906   -0.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0679   -2.0694    1.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1604   -1.8613   -1.4232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1646   -1.1476    2.6054 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7475   -3.1122   -1.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7933   -3.8197   -2.6522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2374   -3.2730   -3.8047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6454   -2.0210   -3.7580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6080   -1.3181   -2.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0908   -2.4804    3.8337 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042   -0.3494    2.7327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4405   -0.5274    2.6863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2754   -3.9656   -4.9744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6855   -3.3422   -6.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3759   -5.0479   -2.6931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9258   -5.5460   -1.4718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5328   -6.9297   -1.7127 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  3  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  4 11  1  0
 11 12  1  0
 12 13  1  0
 13  5  1  0
 13 14  2  0
 11 15  2  0
 12 16  1  0
 16 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 18  1  0
 19 25  1  0
 19 26  2  0
 19 27  2  0
 28 29  1  0
 22 28  1  0
 31 32  1  0
 30 31  1  0
 21 30  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  28  29
M  SBL   1  1  31
M  SMT   1 OCH3
M  SBV   1 31  -10.4985   14.5339
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  3  30  31  32
M  SBL   2  1  34
M  SMT   2 OCH2CH3
M  SBV   2 34  -10.4953   15.3560
M  END
>  <MOL_ID>
molbank-2021-M1275-s002-mod

>  <DOI>
10.3390/M1275

$$$$

File : molbank-2021-M1274-s003.mol

 55 57  0  0  0  0  0  0  0  0999 V2000
  -10.0014    4.0448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0014    3.2198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2870    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5725    3.2198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5725    4.0448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2870    4.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2870    5.2823    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2870    1.9823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6186    4.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6186    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9042    2.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1897    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1897    4.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9042    4.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9189    1.9649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3183    2.7398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2898    1.9181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4752    4.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7632    4.0033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2857    3.4003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2857    2.5753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0001    2.1628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7146    2.5753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7146    3.4003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0001    3.8128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1436    3.4003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4291    3.8128    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5725    3.4003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8580    3.8128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2870    3.8128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2870    4.6378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5725    5.0503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8580    4.6378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0014    3.4003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5712    2.1628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0014    5.0503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0014    5.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1997   -4.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1997   -5.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9142   -5.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6287   -5.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6287   -4.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9142   -4.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0576   -4.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3431   -4.2224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4866   -4.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7721   -4.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2010   -4.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2010   -3.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4866   -2.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7721   -3.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9155   -4.6349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4853   -5.8724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9155   -2.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9155   -2.1628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  6  1  0
  3  8  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 15 11  1  0
 16 17  1  0
 10 16  1  0
 18 19  2  0
 13 18  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 26 27  2  0
 27 24  1  0
 28 29  2  0
 29 26  1  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 29  1  0
 30 34  1  0
 21 35  1  0
 36 37  1  0
 31 36  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 38  1  0
 44 45  1  0
 45 42  1  0
 46 47  2  0
 47 44  1  0
 46 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  2  0
 51 47  1  0
 48 52  1  0
 39 53  1  0
 54 55  1  0
 49 54  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  16  17
M  SBL   1  1  17
M  SMT   1 OCH3
M  SBV   1 17  -12.9730   10.7577
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  18  19
M  SBL   2  1  19
M  SMT   2 CHO
M  SBV   2 19  -11.5588   11.6073
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  2  36  37
M  SBL   3  1  38
M  SMT   3 OCH3
M  SBV   3 38  -11.5588   11.6073
M  STY  1   4 SUP
M  SLB  1   4   4
M  SAL   4  2  54  55
M  SBL   4  1  57
M  SMT   4 OCH3
M  SBV   4 57  -11.5588   11.6073
M  END
>  <MOL_ID>
molbank-2021-M1274-s003

>  <DOI>
10.3390/M1274

$$$$

File : molbank-2021-M1274-s003-mod.mol

 55 57  0  0  0  0  0  0  0  0999 V2000
   -0.0126    1.0758    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2174    1.7508    0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2370    3.1335    0.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0513    3.8450    0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1570    3.1764    0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1804    1.7875    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4006    1.1080   -0.0145 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1805    3.6588    0.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0341   12.7723    5.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2076   12.0298    5.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1558   10.6355    5.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9363    9.9899    5.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7521   10.7379    5.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8125   12.1363    5.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3077    9.9126    5.0427 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4086   12.6625    5.0560 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3892   14.0914    5.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4509   10.0569    5.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4006    8.8450    5.0824 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5415   19.1183   12.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2867   19.5678   10.9305 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4193   20.6253   10.7202 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8024   21.2388   11.7905 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0545   20.7900   13.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9352   19.7256   13.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9189   20.6687   15.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4458   21.3940   14.1554 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6981   20.5413   17.2647 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2646   21.3179   16.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0901   21.1567   18.3415 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0314   22.5479   18.4079 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5930   23.3192   17.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2068   22.7135   16.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5439   20.4051   19.3347 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7673   19.0914   10.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4279   23.1507   19.4652 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4086   24.5796   19.4731 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0882   35.7363   25.4018 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6933   35.9529   26.7093 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4817   35.5098   27.7554 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6666   34.8490   27.4974 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0663   34.6298   26.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2746   35.0809   25.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6843   33.7320   24.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2644   33.9624   25.9206 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.0192   31.6157   24.5183 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0005   32.9980   24.5259 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2285   30.9394   24.5031 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4221   31.6545   24.4955 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.3963   33.0399   24.5032 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1864   33.7085   24.5184 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2487   29.5796   24.4961 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.7673   36.4696   26.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
   37.6115   30.9952   24.4801 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.7962   31.7943   24.4731 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  6  1  0
  3  8  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 15 11  1  0
 16 17  1  0
 10 16  1  0
 18 19  2  0
 13 18  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 26 27  2  0
 27 24  1  0
 28 29  2  0
 29 26  1  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 29  1  0
 30 34  1  0
 21 35  1  0
 36 37  1  0
 31 36  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 38  1  0
 44 45  1  0
 45 42  1  0
 46 47  2  0
 47 44  1  0
 46 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  2  0
 51 47  1  0
 48 52  1  0
 39 53  1  0
 54 55  1  0
 49 54  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  16  17
M  SBL   1  1  17
M  SMT   1 OCH3
M  SBV   1 17  -12.9730   10.7577
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  18  19
M  SBL   2  1  19
M  SMT   2 CHO
M  SBV   2 19  -11.5588   11.6073
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  2  36  37
M  SBL   3  1  38
M  SMT   3 OCH3
M  SBV   3 38  -11.5588   11.6073
M  STY  1   4 SUP
M  SLB  1   4   4
M  SAL   4  2  54  55
M  SBL   4  1  57
M  SMT   4 OCH3
M  SBV   4 57  -11.5588   11.6073
M  END
>  <MOL_ID>
molbank-2021-M1274-s003-mod

>  <DOI>
10.3390/M1274

$$$$

File : molbank-2021-M1274-s002.mol

 61 63  0  0  0  0  0  0  0  0999 V2000
  -10.4219    4.4559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4219    3.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7074    3.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9929    3.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9929    4.4559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7074    4.8684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7074    5.6934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7074    2.3934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9954    1.9823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2656    4.2840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2656    3.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5512    3.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8367    3.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8367    4.2840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5512    4.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5659    2.2470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1222    4.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4102    4.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9654    3.0219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6912    3.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9368    2.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9941    3.8113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9941    2.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7086    2.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4231    2.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4231    3.8113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7086    4.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8520    3.8113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1375    4.2238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2810    3.8113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5665    4.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9954    4.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9954    5.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2810    5.4613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5665    5.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7099    3.8113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7099    5.4613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4219    5.0503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7099    6.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2797    2.5738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2797    1.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9082   -4.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9082   -5.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6227   -5.4613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3371   -5.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3371   -4.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6227   -3.8113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7661   -4.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0516   -3.8113    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1950   -4.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4805   -3.8113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9095   -3.8113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9095   -2.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1950   -2.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4805   -2.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6240   -4.2238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6240   -2.5738    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3360   -2.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6240   -1.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1937   -5.4613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1937   -6.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  6  1  0
  8  9  1  0
  3  8  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 16 12  1  0
 17 18  2  0
 14 17  1  0
 19 20  1  0
 19 21  1  0
 11 19  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 28 29  2  0
 29 26  1  0
 30 31  2  0
 31 28  1  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 31  1  0
 32 36  1  0
 37 38  1  0
 37 39  1  0
 33 37  1  0
 40 41  1  0
 23 40  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 42  1  0
 48 49  1  0
 49 46  1  0
 50 51  2  0
 51 48  1  0
 50 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  2  0
 55 51  1  0
 52 56  1  0
 57 58  1  0
 57 59  1  0
 53 57  1  0
 60 61  1  0
 43 60  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2   8   9
M  SBL   1  1   9
M  SMT   1 OCH3
M  SBV   1  9  -11.9000   25.4160
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  17  18
M  SBL   2  1  18
M  SMT   2 CHO
M  SBV   2 18  -11.1855   26.6535
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  3  19  20  21
M  SBL   3  1  21
M  SMT   3 N(CH3)2
M  SBV   3 21  -12.5997   25.8040
M  STY  1   4 SUP
M  SLB  1   4   4
M  SAL   4  3  37  38  39
M  SBL   4  1  40
M  SMT   4 N(CH3)2
M  SBV   4 40  -11.1855   26.6535
M  STY  1   5 SUP
M  SLB  1   5   5
M  SAL   5  2  40  41
M  SBL   5  1  42
M  SMT   5 OCH3
M  SBV   5 42  -12.6145   25.8285
M  STY  1   6 SUP
M  SLB  1   6   6
M  SAL   6  3  57  58  59
M  SBL   6  1  61
M  SMT   6 N(CH3)2
M  SBV   6 61  -11.1855   26.6535
M  STY  1   7 SUP
M  SLB  1   7   7
M  SAL   7  2  60  61
M  SBL   7  1  63
M  SMT   7 OCH3
M  SBV   7 63  -12.6145   25.8285
M  END
>  <MOL_ID>
molbank-2021-M1274-s002

>  <DOI>
10.3390/M1274

$$$$

File : molbank-2021-M1274-s002-mod.mol

 61 63  0  0  0  0  0  0  0  0999 V2000
   -1.2516    3.0374    0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4574    3.7108    0.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6488    3.0007    0.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6305    1.6138    0.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4256    0.9388    0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2323    1.6490    0.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0111    0.9658    0.0074 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8357    3.6646    0.0448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7803    5.0925    0.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3305   12.9422    5.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1323   12.2315    5.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9154   12.9097    5.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8924   14.2749    5.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0950   14.9937    5.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3166   14.3076    5.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   12.3549    5.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0752   16.4611    5.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0165   17.0534    5.2115 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1511   10.8427    5.1797 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4236   10.1281    5.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8983   10.0925    5.2982 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9869   24.7540   12.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8413   24.0804   11.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6725   24.7912   10.2982 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6528   26.1694   10.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7950   26.8512   11.1685 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9647   26.1322   12.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6322   28.8524   11.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7721   28.2196   11.1756 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3852   31.0038   11.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6076   30.3226   11.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3665   32.3799   11.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5612   33.0941   11.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7792   32.4204   11.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8066   31.0445   11.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4236   32.9064   11.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5379   34.4861   11.2202 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2572   35.1972   11.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7942   35.2398   11.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8643   22.7217   11.1472 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9838   22.0534   12.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7901   50.7880   19.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7716   51.2564   18.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7744   50.3608   17.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7951   49.0017   17.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8136   48.5319   18.6038 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8055   49.4291   19.6636 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8542   46.6597   20.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8347   47.1549   18.8524 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.0823   44.4794   20.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8746   45.1528   20.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1047   43.0985   20.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9122   42.3861   20.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7007   43.0658   20.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6857   44.4467   20.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0482   42.5732   20.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.9311   40.9895   20.2013 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.2096   40.2744   20.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6725   40.2398   20.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7503   52.5946   17.8703 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7487   53.4593   19.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  6  1  0
  8  9  1  0
  3  8  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 16 12  1  0
 17 18  2  0
 14 17  1  0
 19 20  1  0
 19 21  1  0
 11 19  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 28 29  2  0
 29 26  1  0
 30 31  2  0
 31 28  1  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 31  1  0
 32 36  1  0
 37 38  1  0
 37 39  1  0
 33 37  1  0
 40 41  1  0
 23 40  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 42  1  0
 48 49  1  0
 49 46  1  0
 50 51  2  0
 51 48  1  0
 50 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  2  0
 55 51  1  0
 52 56  1  0
 57 58  1  0
 57 59  1  0
 53 57  1  0
 60 61  1  0
 43 60  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2   8   9
M  SBL   1  1   9
M  SMT   1 OCH3
M  SBV   1  9  -11.9000   25.4160
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  17  18
M  SBL   2  1  18
M  SMT   2 CHO
M  SBV   2 18  -11.1855   26.6535
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  3  19  20  21
M  SBL   3  1  21
M  SMT   3 N(CH3)2
M  SBV   3 21  -12.5997   25.8040
M  STY  1   4 SUP
M  SLB  1   4   4
M  SAL   4  3  37  38  39
M  SBL   4  1  40
M  SMT   4 N(CH3)2
M  SBV   4 40  -11.1855   26.6535
M  STY  1   5 SUP
M  SLB  1   5   5
M  SAL   5  2  40  41
M  SBL   5  1  42
M  SMT   5 OCH3
M  SBV   5 42  -12.6145   25.8285
M  STY  1   6 SUP
M  SLB  1   6   6
M  SAL   6  3  57  58  59
M  SBL   6  1  61
M  SMT   6 N(CH3)2
M  SBV   6 61  -11.1855   26.6535
M  STY  1   7 SUP
M  SLB  1   7   7
M  SAL   7  2  60  61
M  SBL   7  1  63
M  SMT   7 OCH3
M  SBV   7 63  -12.6145   25.8285
M  END
>  <MOL_ID>
molbank-2021-M1274-s002-mod

>  <DOI>
10.3390/M1274

$$$$

File : molbank-2021-M1273-s002.mol

 23 25  0  0  0  0  0  0  0  0999 V2000
   -3.8242   -0.9612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8242   -1.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1098   -2.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3953   -1.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3953   -0.9612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1098   -0.5487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6107   -2.0411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1258   -1.3737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6107   -0.7062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3008   -1.3737    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1117   -0.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3008    0.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1117    0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9367    0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3492    0.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9367   -0.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3492    1.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1742    1.4842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5867    0.7697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4117    0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242    0.0553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242    1.4842    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9367    2.1987    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 14 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 17 23  1  0
M  END
>  <MOL_ID>
molbank-2021-M1273-s002

>  <DOI>
10.3390/M1273

$$$$

File : molbank-2021-M1273-s002-mod.mol

 23 25  0  0  0  0  0  0  0  0999 V2000
    2.1689    4.0421   -8.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2473    4.8525   -8.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1555    5.2249   -7.5336 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9906    4.7861   -6.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8998    3.9647   -5.8978 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9892    3.5972   -6.8914 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6988    4.9785   -5.0544 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0489    4.2862   -4.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9911    3.6945   -4.5696 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5538    4.2071   -2.3856 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2010    3.3078   -1.7030 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2873    1.9267   -1.5603 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2317    1.2204   -1.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0726    1.8931   -0.6301 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9872    3.2802   -0.7804 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0490    3.9806   -1.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0592    1.1408   -0.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1151   -0.0755    0.3589 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3815   -0.4943    0.7875 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5952   -1.7893    1.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5906   -2.6815    0.9875 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1427   -2.3010    1.6173 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0324    1.6032    0.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 14 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 17 23  1  0
M  END
>  <MOL_ID>
molbank-2021-M1273-s002-mod

>  <DOI>
10.3390/M1273

$$$$

File : molbank-2021-M1272-s003.mol

 14 14  0  0  0  0  0  0  0  0999 V2000
   -1.0774    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3591    0.0067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3514    0.4258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3437    1.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3745    1.6566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0851    1.2374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3822    2.4816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7880   -0.0067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3514   -0.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0620   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0543   -2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7649   -2.4816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0697    0.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -0.3858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  5  7  2  0
  1  8  2  0
  2  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  3 13  1  0
 13 14  2  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  13  14
M  SBL   1  1  13
M  SMT   1 CHO
M  SCL   1
M  SBV   1  13   -0.7183    0.4058
M  END
>  <MOL_ID>
molbank-2021-M1272-s003

>  <DOI>
10.3390/M1272

$$$$

File : molbank-2021-M1272-s003-mod.mol

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.0197    1.7955    2.9341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0273    1.1000    2.4605 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4439   -0.0664    3.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2252   -0.5249    4.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3666    0.2549    4.6584 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7109    1.3885    4.0130 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9902   -0.1149    5.6354 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3510    2.8215    2.3720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7434    1.5918    1.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2077    0.8916    0.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9556    1.4052   -1.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4553    0.7511   -2.3696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6017   -0.8128    2.5357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1292   -0.4568    1.5087 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  5  7  2  0
  1  8  2  0
  2  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  3 13  1  0
 13 14  2  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  13  14
M  SBL   1  1  13
M  SMT   1 CHO
M  SCL   1
M  SBV   1  13   -0.7183    0.4058
M  END
>  <MOL_ID>
molbank-2021-M1272-s003-mod

>  <DOI>
10.3390/M1272

$$$$

File : molbank-2021-M1272-s002.mol

 13 13  0  0  0  0  0  0  0  0999 V2000
   -0.7183    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7106    0.4258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7029    1.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0154    1.6566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7260    1.2374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0231    2.4816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0077   -0.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7029   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6952   -2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4058   -2.4816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  5  7  2  0
  1  8  2  0
  3  9  1  0
  2 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
M  END
>  <MOL_ID>
molbank-2021-M1272-s002

>  <DOI>
10.3390/M1272

$$$$

File : molbank-2021-M1272-s002-mod.mol

 13 13  0  0  0  0  0  0  0  0999 V2000
    1.1417    1.6807    2.8364 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0912    0.9889    2.3589 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4356   -0.0561    3.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1111   -0.4032    4.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2162    0.3331    4.7436 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7024    1.3597    4.0171 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7227    0.0422    5.8122 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5911    2.6087    2.1920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6163   -0.8199    2.5261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4981    1.3618    1.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2309    0.6262   -0.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3844    1.0156   -1.4013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2965    0.3286   -2.4532 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  5  7  2  0
  1  8  2  0
  3  9  1  0
  2 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
M  END
>  <MOL_ID>
molbank-2021-M1272-s002-mod

>  <DOI>
10.3390/M1272

$$$$

File : molbank-2021-M1271-s002.mol

 38 41  0  0  0  0  0  0  0  0999 V2000
   -0.7169    1.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7159    0.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0010    0.3557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7130    0.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7120    1.5940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0029    2.0057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4235    2.0059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4294    2.0026    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4235    2.8309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4294    2.8276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1439    1.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1380    1.5934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8583    2.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1439    0.7651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8525    2.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1380    0.7684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7147   -0.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7147   -1.7035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.1165    0.0000 B   0  5  0  0  0  0  0  0  0  0  0  0
    0.7147   -1.7035    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.7147   -0.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4993   -0.6236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9843   -1.2910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4993   -1.9585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4993   -1.9585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9843   -1.2910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4993   -0.6236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -2.8309    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -2.8309    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7534    0.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7534    0.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7534   -2.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7534   -2.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8064   -1.2910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2175   -0.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8064   -1.2910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2175   -2.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  3  7  1  0
  5  8  1  0
  1  9  1  0
  8 10  1  0
  9 11  1  0
  9 12  1  0
  8 13  1  0
 12 14  1  0
 12 15  2  0
 13 16  1  0
 13 17  2  0
  7 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22  7  2  0
 18 23  2  0
 23 24  1  0
 24 25  2  0
 25 19  1  0
 21 26  2  0
 26 27  1  0
 27 28  2  0
 28 22  1  0
 20 29  1  0
 20 30  1  0
 23 31  1  0
 28 32  1  0
 26 33  1  0
 25 34  1  0
 27 35  1  0
 35 36  1  0
 24 37  1  0
 37 38  1  0
M  CHG  2  20  -1  21   1
M  END
>  <MOL_ID>
molbank-2021-M1271-s002

>  <DOI>
10.3390/M1271

$$$$

File : molbank-2021-M1271-s002-mod.mol

 38 41  0  0  0  0  0  0  0  0999 V2000
    4.2499    3.9838   -4.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3113    3.6882   -2.7606 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2501    2.3503   -2.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1346    1.3625   -3.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0736    1.7438   -4.6714 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1347    3.0205   -5.0157 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3118    1.9900   -0.9215 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9523    0.7692   -5.6611 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3099    5.3127   -4.5329 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8350   -0.1614   -5.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3173    6.0274   -3.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3576    5.6042   -5.8479 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9981    1.1200   -6.9616 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3034    7.0396   -6.3039 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4441    4.7115   -6.6642 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7498    0.0866   -8.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2392    2.2673   -7.2720 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4956    2.2600   -0.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6094    1.9487    1.1112 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4299    1.3020    1.8099 B   0  5  0  0  0  0  0  0  0  0  0  0
    3.1848    1.0380    0.9866 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.1844    1.3918   -0.3300 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7071    2.8396   -0.6122 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5265    2.8587    0.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8140    2.3006    1.5473 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0108    0.5019    1.3019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2069    0.4836    0.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9330    1.0455   -0.8577 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8526    0.1050    2.3252 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0750    2.1037    2.8626 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0510    3.3440   -1.9900 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4683    1.2455   -2.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6202   -0.0081    2.6651 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3216    2.1198    2.9547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2023   -0.0444    0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1679   -1.5526   -0.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9352    3.3901    0.5679 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9042    4.8737    0.9402 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  3  7  1  0
  5  8  1  0
  1  9  1  0
  8 10  1  0
  9 11  1  0
  9 12  1  0
  8 13  1  0
 12 14  1  0
 12 15  2  0
 13 16  1  0
 13 17  2  0
  7 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22  7  2  0
 18 23  2  0
 23 24  1  0
 24 25  2  0
 25 19  1  0
 21 26  2  0
 26 27  1  0
 27 28  2  0
 28 22  1  0
 20 29  1  0
 20 30  1  0
 23 31  1  0
 28 32  1  0
 26 33  1  0
 25 34  1  0
 27 35  1  0
 35 36  1  0
 24 37  1  0
 37 38  1  0
M  CHG  2  20  -1  21   1
M  END
>  <MOL_ID>
molbank-2021-M1271-s002-mod

>  <DOI>
10.3390/M1271

$$$$

File : molbank-2021-M1270-s002.mol

 58 63  0  0  0  0  0  0  0  0999 V2000
   -3.4316    1.7726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7359    1.2142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4044    0.6716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7687    0.6873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4645    1.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7960    1.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3317    0.2254    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.7573    0.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8394    1.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3776    1.5660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2403    0.9158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1990    0.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4484   -0.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0822   -0.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0979    0.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6563    0.5256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4762   -0.7185    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.0189   -0.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0031    0.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4447    0.5529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1042    0.2759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5458    0.5801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6468    0.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4290    1.1885    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2339    0.3632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6476    0.8461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3161    1.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6976    1.2412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2833    0.8461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5875    1.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2560    1.9314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6204    1.9314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2147    1.6549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8470    1.8593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3815   -0.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0540   -1.0695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9739   -1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9655   -0.8133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0823   -1.4384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9196   -0.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0672   -1.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5671    2.4860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1460    3.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7631    2.3153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5875    2.2949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5994   -1.8520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7503   -2.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1260   -3.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3506   -2.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1996   -2.1135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8240   -1.5787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6053   -1.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8174   -1.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2202   -2.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4110   -2.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1989   -3.1127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7961   -2.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2805    0.0844    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  1  0
  9 10  1  0
  9 11  1  0
  8 12  1  0
  7 13  1  0
 14 15  1  0
 15 16  1  0
 16 12  2  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 15  2  0
 21 22  1  0
 22 19  2  0
 23 21  2  0
 20 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 23  1  0
 26 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
 28 33  1  0
 28 34  1  0
 25 35  1  0
 17 36  1  0
 37 17  1  0
 13 38  1  0
 38 39  1  0
 35 40  1  0
 40 41  1  0
 42 43  1  0
 31 42  1  0
 44 45  1  0
  1 44  1  0
 50 51  2  0
 49 50  1  0
 48 49  2  0
 47 48  1  0
 46 47  2  0
 46 51  1  0
 39 46  1  0
 56 57  2  0
 55 56  1  0
 54 55  2  0
 53 54  1  0
 52 53  2  0
 52 57  1  0
 41 52  1  0
M  CHG  3   7   1  17   1  58  -1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  42  43
M  SBL   1  1  47
M  SMT   1 OMe
M  SBV   1 47  -10.6931    9.4779
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  44  45
M  SBL   2  1  49
M  SMT   2 OMe
M  SBV   2 49  -11.3357    9.4659
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  6  46  47  48  49  50  51
M  SBL   3  1  56
M  SMT   3 Ph
M  SBV   3 56  -10.5213    8.5096
M  STY  1   4 SUP
M  SLB  1   4   4
M  SAL   4  6  52  53  54  55  56  57
M  SBL   4  1  63
M  SMT   4 Ph
M  SBV   4 63  -11.4661    8.4862
M  END
>  <MOL_ID>
molbank-2021-M1270-s002

>  <DOI>
10.3390/M1270

$$$$

File : molbank-2021-M1270-s002-mod.mol

 58 63  0  0  0  0  0  0  0  0999 V2000
    1.2317    2.4023    0.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9358    3.7517    0.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3693    4.1711   -0.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4132    3.2343   -0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0973    1.8770    0.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2040    1.4650    0.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7599    3.3949   -0.1261 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.4298    2.2723   -0.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4228    1.1504    0.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4826    0.1853   -1.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6613    0.4068    1.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8224    2.1321   -0.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4004    4.7027   -0.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6300    1.9469   -0.5567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7674    0.7312   -0.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3898    0.8778   -0.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7697    1.5901   -1.4163 N   0  3  0  0  0  0  0  0  0  0  0  0
   -9.5714    0.5509   -0.7562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7166   -0.6693   -0.5258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3351   -0.5252   -0.3263 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6699   -2.0516   -0.7119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2843   -1.9096   -0.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2329   -3.2818   -0.6979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3429   -1.9258   -0.0666 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  -12.5584   -3.5742   -0.8706 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7991   -4.9467   -0.8010 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6159   -5.6348   -0.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5186   -4.5988   -0.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9879   -5.6658   -0.9237 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9826   -7.0398   -0.8104 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7954   -7.7181   -0.5741 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6091   -7.0076   -0.4522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4793   -4.8308   -1.5802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8545   -4.6275    0.8965 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5979   -2.5687   -1.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2775    1.0840   -2.7045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6015    2.7795   -1.6432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1745    5.5391    0.9748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8435    6.9049    0.8075 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7496   -2.3311   -2.6075 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8353   -1.2809   -2.8510 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7939   -9.0733   -0.4632 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0520   -9.7368   -0.6009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5232    1.9982    0.3626 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5263    3.0158    0.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6211    7.7288    2.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5089    8.5437    2.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3050    9.2998    3.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2133    9.2408    4.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3255    8.4259    4.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5321    7.6738    3.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9847   -1.0469   -4.3322 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8785   -1.8051   -5.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0159   -1.5902   -6.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2594   -0.6170   -7.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3656    0.1412   -6.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2320   -0.0702   -4.9570 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5263   14.2998    9.3279 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  1  0
  9 10  1  0
  9 11  1  0
  8 12  1  0
  7 13  1  0
 14 15  1  0
 15 16  1  0
 16 12  2  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 15  2  0
 21 22  1  0
 22 19  2  0
 23 21  2  0
 20 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 23  1  0
 26 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
 28 33  1  0
 28 34  1  0
 25 35  1  0
 17 36  1  0
 37 17  1  0
 13 38  1  0
 38 39  1  0
 35 40  1  0
 40 41  1  0
 42 43  1  0
 31 42  1  0
 44 45  1  0
  1 44  1  0
 50 51  2  0
 49 50  1  0
 48 49  2  0
 47 48  1  0
 46 47  2  0
 46 51  1  0
 39 46  1  0
 56 57  2  0
 55 56  1  0
 54 55  2  0
 53 54  1  0
 52 53  2  0
 52 57  1  0
 41 52  1  0
M  CHG  3   7   1  17   1  58  -1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  42  43
M  SBL   1  1  47
M  SMT   1 OMe
M  SBV   1 47  -10.6931    9.4779
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  44  45
M  SBL   2  1  49
M  SMT   2 OMe
M  SBV   2 49  -11.3357    9.4659
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  6  46  47  48  49  50  51
M  SBL   3  1  56
M  SMT   3 Ph
M  SBV   3 56  -10.5213    8.5096
M  STY  1   4 SUP
M  SLB  1   4   4
M  SAL   4  6  52  53  54  55  56  57
M  SBL   4  1  63
M  SMT   4 Ph
M  SBV   4 63  -11.4661    8.4862
M  END
>  <MOL_ID>
molbank-2021-M1270-s002-mod

>  <DOI>
10.3390/M1270

$$$$

File : molbank-2021-M1269-s002.mol

 22 24  0  0  0  0  0  0  0  0999 V2000
    2.0818    0.4960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0818   -0.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7963   -0.7415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5107   -0.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5107    0.4960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7963    0.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3673    0.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6529    0.4960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3673    1.7335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2252   -0.7415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0616    0.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7761    0.4960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4906    0.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2050    0.4960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2050   -0.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4906   -0.7415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7761   -0.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9195   -0.7415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6732   -0.4059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2252   -1.0190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8127   -1.7335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0057   -1.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  1  7  1  0
  7  8  1  0
  7  9  2  0
  4 10  1  0
  8 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 15 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 18  1  0
M  END
>  <MOL_ID>
molbank-2021-M1269-s002

>  <DOI>
10.3390/M1269

$$$$

File : molbank-2021-M1269-s002-mod.mol

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.1526    3.1761    0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1734    1.7802    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0126    1.0758    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2211    1.7498    0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2487    3.1333    0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0700    3.8498    0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4206    3.9379    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3959    5.3558    0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4853    3.3477   -0.0124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5128    0.9737    0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5550    6.0523    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5294    7.5211    0.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7284    8.2447    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6990    9.6207    0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4812   10.2927    0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2874    9.5786    0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3060    8.2024    0.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4568   11.6910    0.0296 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5353   12.5181    0.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1121   13.7525    0.0331 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7707   13.7627    0.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3400   12.4872    0.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  1  7  1  0
  7  8  1  0
  7  9  2  0
  4 10  1  0
  8 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 15 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 18  1  0
M  END
>  <MOL_ID>
molbank-2021-M1269-s002-mod

>  <DOI>
10.3390/M1269

$$$$

File : molbank-2021-M1268-s002.mol

 28 31  0  0  0  0  0  0  0  0999 V2000
   -0.5261    0.7265    0.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4861   -0.1025    0.2270 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0099   -1.3728    0.4617 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2772   -1.2774    0.6992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6558    0.0279    0.6256 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0903   -2.3032    0.9714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4337    2.5258    0.1090 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8195    0.4959    0.7976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4790    1.1296   -0.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7611    1.6453   -0.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3836    1.5271    1.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7242    0.8934    2.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4421    0.3778    2.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5556   -3.5478    1.3039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4040   -4.6180    1.5877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7870   -4.4435    1.5391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3217   -3.1989    1.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4733   -2.1287    0.9228 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3486    2.5199   -0.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8225    3.9453   -0.4859 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5681    4.7301    0.6477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1126    2.2226    1.4322 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.2927    3.9391   -0.7679 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7711    4.4215   -1.9861 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1410    4.4156   -2.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0323    3.9274   -1.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5539    3.4450   -0.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1840    3.4509    0.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  4  3  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  1  1  0  0  0  0
  5  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 18  2  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 28  2  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2021-M1268-s002

>  <DOI>
10.3390/M1268

$$$$

File : molbank-2021-M1268-s002-mod.mol

 28 31  0  0  0  0  0  0  0  0999 V2000
   -2.7587   -2.3545   -0.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3340   -1.2260    0.2076 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4559   -0.2928    0.3037 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2658   -0.7637    0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4215   -2.1011   -0.2819 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5602   -3.9041   -0.3906 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4192   -3.0116   -0.6454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1141   -4.0791    0.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8733   -4.9750   -0.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5579   -4.8094   -1.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2554   -3.7466   -2.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2658   -2.8504   -1.8421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0169    1.3917    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1702    2.0946    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3776    1.4191   -0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4034    0.0357   -0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2237   -0.6793   -0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2701   -3.4350   -0.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1778   -4.6570   -0.1807 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8353   -5.6321    0.8061 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9088   -6.0382   -1.8543 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -7.6149   -4.2414    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4208   -4.0375   -1.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7389   -3.6562   -0.9359 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2513   -3.4792    0.3357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4459   -3.6843    1.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1288   -4.0694    1.2732 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  4  3  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  1  1  0  0  0  0
  5  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 18  2  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 28  2  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2021-M1268-s002-mod

>  <DOI>
10.3390/M1268

$$$$

File : molbank-2021-M1267-s003.mol

 22 24  0  0  0  0  0  0  0  0999 V2000
   -2.6637    0.6709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6637   -0.1541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9492   -0.5666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2347   -0.1541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2347    0.6709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9492    1.0834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5203    1.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1942    0.6709    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.4077    1.4677    0.0000 Se  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5203   -0.5666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6067   -0.0436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1956   -0.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6067   -1.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8401   -0.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0192    0.6709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4303   -0.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2526   -0.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6637    0.6709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2526    1.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4303    1.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4 10  1  0
 15 16  2  0
 14 15  1  0
 13 14  2  0
 12 13  1  0
 11 12  2  0
 11 16  1  0
  8 11  1  0
 21 22  2  0
 20 21  1  0
 19 20  2  0
 18 19  1  0
 17 18  2  0
 17 22  1  0
  8 17  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  1  10
M  SBL   1  1   1
M  SMT   1 Me
M  SBV   1   1   -0.7145    0.4125
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  6  11  12  13  14  15  16
M  SBL   2  1   8
M  SMT   2 Ph
M  SBV   2   8   -0.4125    0.7145
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  6  17  18  19  20  21  22
M  SBL   3  1  15
M  SMT   3 Ph
M  SBV   3  15   -0.8250    0.0000
M  END
>  <MOL_ID>
molbank-2021-M1267-s003

>  <DOI>
10.3390/M1267

$$$$

File : molbank-2021-M1267-s003-mod.mol

 22 24  0  0  0  0  0  0  0  0999 V2000
   -0.0158    1.3173    0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1727    2.0253    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3260    1.3803   -0.0127 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3440    0.0592   -0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1551   -0.6490   -0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1756   -2.1559   -0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1678   -2.7537   -1.7434 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.4857   -1.6875   -2.8299 Se  0  0  0  0  0  0  0  0  0  0  0  0
    3.6592   -0.6764   -0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6341   -4.5064   -1.7772 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6975   -5.1816   -2.9817 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0532   -6.5172   -3.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3455   -7.1775   -1.8287 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2821   -6.5022   -0.6242 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9314   -5.1653   -0.5989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4936   -2.5563   -2.4444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7444   -2.9436   -3.7475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0106   -2.7936   -4.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0259   -2.2564   -3.5126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7751   -1.8691   -2.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5102   -2.0240   -1.6737 C   0  0  0  0  0  0  0  0  0  0  0  0
  4 10  1  0
 15 16  2  0
 14 15  1  0
 13 14  2  0
 12 13  1  0
 11 12  2  0
 11 16  1  0
  8 11  1  0
 21 22  2  0
 20 21  1  0
 19 20  2  0
 18 19  1  0
 17 18  2  0
 17 22  1  0
  8 17  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  1  10
M  SBL   1  1   1
M  SMT   1 Me
M  SBV   1   1   -0.7145    0.4125
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  6  11  12  13  14  15  16
M  SBL   2  1   8
M  SMT   2 Ph
M  SBV   2   8   -0.4125    0.7145
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  6  17  18  19  20  21  22
M  SBL   3  1  15
M  SMT   3 Ph
M  SBV   3  15   -0.8250    0.0000
M  END
>  <MOL_ID>
molbank-2021-M1267-s003-mod

>  <DOI>
10.3390/M1267

$$$$

File : molbank-2021-M1267-s002.mol

 21 23  0  0  0  0  0  0  0  0999 V2000
   -2.4084   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4084   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6940   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9795   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9795   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6940    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2650    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4495   -0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2650   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0328    0.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8270    0.3706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4084    0.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1956    1.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4014    1.9590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8200    1.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0328   -0.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8200   -1.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4014   -1.9590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1956   -1.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4084   -0.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8270   -0.3706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  9  1  0
 14 15  2  0
 13 14  1  0
 12 13  2  0
 11 12  1  0
 10 11  2  0
 10 15  1  0
  8 10  1  0
 20 21  2  0
 19 20  1  0
 18 19  2  0
 17 18  1  0
 16 17  2  0
 16 21  1  0
  8 16  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  1   9
M  SBL   1  1   1
M  SMT   1 Me
M  SBV   1   1   -0.7145    0.4125
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  6  10  11  12  13  14  15
M  SBL   2  1   8
M  SMT   2 Ph
M  SBV   2   8   -0.5834   -0.5834
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  6  16  17  18  19  20  21
M  SBL   3  1  15
M  SMT   3 Ph
M  SBV   3  15   -0.5834    0.5834
M  END
>  <MOL_ID>
molbank-2021-M1267-s002

>  <DOI>
10.3390/M1267

$$$$

File : molbank-2021-M1267-s002-mod.mol

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.2176    0.8551   -0.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0443    1.4206   -0.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1794    2.7352   -0.0791 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1088    3.5094   -0.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1537    2.9437   -0.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2885    1.6294   -0.0119 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3748    3.8267   -0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9049    4.1640   -1.7233 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2626    5.0084   -0.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0565    5.5470   -1.4957 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6961    6.1129   -2.5970 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5708    7.1651   -2.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8128    7.6586   -1.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1802    7.1009   -0.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3003    6.0512   -0.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0345    2.7821   -2.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4078    2.9467   -1.8767 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2625    1.8920   -2.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7583    0.6728   -2.5410 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3958    0.5039   -2.7118 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5317    1.5505   -2.4628 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  9  1  0
 14 15  2  0
 13 14  1  0
 12 13  2  0
 11 12  1  0
 10 11  2  0
 10 15  1  0
  8 10  1  0
 20 21  2  0
 19 20  1  0
 18 19  2  0
 17 18  1  0
 16 17  2  0
 16 21  1  0
  8 16  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  1   9
M  SBL   1  1   1
M  SMT   1 Me
M  SBV   1   1   -0.7145    0.4125
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  6  10  11  12  13  14  15
M  SBL   2  1   8
M  SMT   2 Ph
M  SBV   2   8   -0.5834   -0.5834
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  6  16  17  18  19  20  21
M  SBL   3  1  15
M  SMT   3 Ph
M  SBV   3  15   -0.5834    0.5834
M  END
>  <MOL_ID>
molbank-2021-M1267-s002-mod

>  <DOI>
10.3390/M1267

$$$$

File : molbank-2021-M1266-s004.mol

 20 21  0  0  0  0  0  0  0  0999 V2000
   -1.7849   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7849   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0705   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3560   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3560   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0705   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3585   -2.6813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0730   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0730   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3585   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7849   -2.6798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3585   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3560    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3560    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0705    1.4438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0705    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7849    2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3560    2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3585    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0729    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
M  END
>  <MOL_ID>
molbank-2021-M1266-s004

>  <DOI>
10.3390/M1266

$$$$

File : molbank-2021-M1266-s004-mod.mol

 20 21  0  0  0  0  0  0  0  0999 V2000
   -1.3368    6.0071    0.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5136    5.2712    0.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4818    3.8931    0.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2587    3.2312    0.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0672    3.9811    0.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1238    5.3784    0.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1972    1.8540    0.0179 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0145    1.2146    0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2084    1.9193    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2154    3.2752    0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5147    4.0387   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8778    4.4127   -1.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1969    5.1878   -1.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5446    5.5459   -2.8240 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6739    6.2370   -3.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4037    6.5630   -2.1608 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9934    6.5661   -4.3418 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2244    7.3107   -4.5387 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4178    7.5911   -6.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
M  END
>  <MOL_ID>
molbank-2021-M1266-s004-mod

>  <DOI>
10.3390/M1266

$$$$

File : molbank-2021-M1266-s003.mol

 19 20  0  0  0  0  0  0  0  0999 V2000
   -1.0705   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0705   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3560   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3585   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3585   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3560   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0729   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7874   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7874   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0729   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4994   -2.4736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0729    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3585    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3585    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3560    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3560    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0705    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7849    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4994    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
M  END
>  <MOL_ID>
molbank-2021-M1266-s003

>  <DOI>
10.3390/M1266

$$$$

File : molbank-2021-M1266-s003-mod.mol

 19 20  0  0  0  0  0  0  0  0999 V2000
   -1.3368    6.0071    0.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5136    5.2712    0.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4818    3.8931    0.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2587    3.2312    0.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0672    3.9811    0.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1238    5.3784    0.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1972    1.8540    0.0179 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0145    1.2146    0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2084    1.9193    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2154    3.2752    0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5147    4.0387   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8778    4.4127   -1.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1409    5.1549   -1.4463 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6599    5.5899   -2.6116 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0802    5.3664   -3.6559 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8206    6.2720   -2.6186 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3203    6.7096   -3.9097 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6386    7.4620   -3.7181 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
M  END
>  <MOL_ID>
molbank-2021-M1266-s003-mod

>  <DOI>
10.3390/M1266

$$$$

File : molbank-2021-M1266-s002.mol

 18 19  0  0  0  0  0  0  0  0999 V2000
   -1.7862   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7837   -2.0611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 15 17  1  0
 17 18  1  0
M  END
>  <MOL_ID>
molbank-2021-M1266-s002

>  <DOI>
10.3390/M1266

$$$$

File : molbank-2021-M1266-s002-mod.mol

 18 19  0  0  0  0  0  0  0  0999 V2000
    0.7419    4.9791    1.7356 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0731    5.3936    2.8790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8493    4.5723    3.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1136    3.3146    2.9596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4329    2.8976    1.7999 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4991    3.7475    1.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0307    2.4725    3.5516 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2855    1.2565    3.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6350    0.7932    1.8736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7181    1.5718    1.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1026    0.5384    3.5871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0127    1.0858    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7213    1.5711   -1.1789 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2681    1.2584   -2.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9193    1.7044   -3.4998 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7281    0.5739   -2.5337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3746    1.3287   -4.7923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2420    1.9232   -5.9036 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 15 17  1  0
 17 18  1  0
M  END
>  <MOL_ID>
molbank-2021-M1266-s002-mod

>  <DOI>
10.3390/M1266

$$$$

File : molbank-2021-M1265-s002.mol

  9  9  0  0  0  0  0  0  0  0999 V2000
   -0.7144    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.8562    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    1.8562    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  3  8  1  0
  7  9  1  0
M  STY  1   1 DAT
M  SLB  1   1   1
M  SDT   1 Text
M  SDD   1    -0.0485   -3.0695    DA    ALL  1       5
M  SED   1 1
M  END
>  <MOL_ID>
molbank-2021-M1265-s002

>  <DOI>
10.3390/M1265

$$$$

File : molbank-2021-M1265-s002-mod.mol

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.0491    2.5584    1.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3477    3.0315    1.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9855    3.2775   -0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3249    3.0443   -1.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0282    2.5659   -1.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3914    2.3204    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0224    1.7987    0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6140    3.8789   -0.0307 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  3  8  1  0
  7  9  1  0
M  STY  1   1 DAT
M  SLB  1   1   1
M  SDT   1 Text
M  SDD   1    -0.0485   -3.0695    DA    ALL  1       5
M  SED   1 1
M  END
>  <MOL_ID>
molbank-2021-M1265-s002-mod

>  <DOI>
10.3390/M1265

$$$$

File : molbank-2021-M1264-s002.mol

 18 18  0  0  0  0  0  0  0  0999 V2000
   -3.9184   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9184   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2040   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4895   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4895   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2040    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2040    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4895    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7750    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7775   -1.4423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9184   -1.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2064   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4944   -1.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7825   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0705   -1.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3585   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3535   -1.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0655   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  2  0
  5  9  1  0
  4 10  1  0
 17 18  1  0
 16 17  1  0
 15 16  1  0
 14 15  1  0
 13 14  1  0
 12 13  1  0
 11 12  1  0
 10 18  1  0
M  END
>  <MOL_ID>
molbank-2021-M1264-s002

>  <DOI>
10.3390/M1264

$$$$

File : molbank-2021-M1264-s002-mod.mol

 18 18  0  0  0  0  0  0  0  0999 V2000
    2.3990   -0.0012   -0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2070   -0.6892   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0167    1.3800    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1787    2.0925    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3987    1.3999   -0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6671    2.1387   -0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7198    1.5362   -0.0356 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1645    3.4493    0.0090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2037    2.0438    0.0188 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1102    2.3577    0.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8842    1.4424    0.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6126    2.2933    0.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3866    1.3780    0.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1150    2.2288    0.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8890    1.3136    0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6174    2.1644    0.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3914    1.2491    0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  2  0
  5  9  1  0
  4 10  1  0
 17 18  1  0
 16 17  1  0
 15 16  1  0
 14 15  1  0
 13 14  1  0
 12 13  1  0
 11 12  1  0
 10 18  1  0
M  END
>  <MOL_ID>
molbank-2021-M1264-s002-mod

>  <DOI>
10.3390/M1264

$$$$

File : molbank-2021-M1263-s002.mol

 82 87  0  0  0  0  0  0  0  0999 V2000
   -2.2137   -0.4872    0.0025 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7115    0.6703   -0.3044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9278   -0.6539    0.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0018   -1.4777    0.2851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6641   -2.5145    1.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4796   -3.5407    1.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7378   -3.6590    0.9062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0805   -2.6285    0.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2630   -1.6014   -0.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0905    1.5824   -1.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6053    2.7814   -1.4048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8071    3.2206   -0.9777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4320    2.3152   -0.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9160    1.1143    0.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3106   -1.8376   -0.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0214   -2.0129   -0.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9038   -1.0216    0.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2945    0.1640    0.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0382    0.3345    0.2648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5691   -4.6982    1.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3330    4.4365   -1.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2537   -1.2019    0.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8468   -4.7558    0.7687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6613   -5.7817    1.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2637   -6.8549    1.7563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0085   -6.8035    2.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2078   -5.7585    1.9555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6921    5.3629   -2.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1902    6.5747   -2.3709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4212    6.9473   -1.9506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0719    6.0346   -1.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5552    4.8374   -0.8918 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8377   -2.4095   -0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1665   -2.5890    0.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0378   -1.5786    0.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4814   -0.3538    0.3316 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1415   -0.1978    0.2947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9480    8.1760   -2.2733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4164    7.4027   -3.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6680    8.5171   -3.5381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2301    8.5317   -1.8102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1663   -7.8484    2.0484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3435   -8.7833    1.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5374   -7.8152    3.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4345   -7.8905    3.5381 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4037   -1.7411    0.2322 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2834    0.7369    0.5107 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9218    1.8857    0.6480 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9567   -3.0297    0.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6960   -2.5310    1.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0380   -4.2712    2.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0565   -2.5750   -0.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6712   -0.8822   -0.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1310    1.3481   -1.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9663    3.3717   -2.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4093    2.5132    0.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5223    0.5261    0.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8851   -2.7356   -0.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3395   -3.0415   -0.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8528    1.0795    0.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3763    1.3509    0.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3211   -3.9622    0.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7037   -5.7474    0.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1927   -5.8024    2.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6840    5.1439   -2.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0818    6.2464   -0.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2205    4.2095   -0.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2655   -3.3383   -0.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5273   -3.6236   -0.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7751    0.8299    0.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4184    6.9916   -3.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4507    9.5571   -2.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9991    7.8427   -2.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2484    8.5596   -0.6979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7582   -8.2815    0.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3723   -9.2706    0.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0634   -9.5571    1.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2385   -8.6572    3.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3818    0.5479    0.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7086   -3.4604   -0.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0634   -2.9309    0.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6176   -3.6825    0.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2 10  1  0
  2 14  2  0
  3 15  1  0
  3 19  2  0
  4  5  1  0
  4  9  2  0
  5  6  2  0
  5 50  1  0
  6  7  1  0
  6 51  1  0
  7  8  2  0
  7 20  1  0
  8  9  1  0
  8 52  1  0
  9 53  1  0
 10 11  2  0
 10 54  1  0
 11 12  1  0
 11 55  1  0
 12 13  2  0
 12 21  1  0
 13 14  1  0
 13 56  1  0
 14 57  1  0
 15 16  2  0
 15 58  1  0
 16 17  1  0
 16 59  1  0
 17 18  2  0
 17 22  1  0
 18 19  1  0
 18 60  1  0
 19 61  1  0
 20 23  1  0
 20 27  2  0
 21 28  1  0
 21 32  2  0
 22 33  1  0
 22 37  2  0
 23 24  2  0
 23 62  1  0
 24 25  1  0
 24 63  1  0
 25 26  2  0
 25 42  1  0
 26 27  1  0
 26 44  1  0
 27 64  1  0
 28 29  2  0
 28 65  1  0
 29 30  1  0
 29 39  1  0
 30 31  2  0
 30 38  1  0
 31 32  1  0
 31 66  1  0
 32 67  1  0
 33 34  2  0
 33 68  1  0
 34 35  1  0
 34 69  1  0
 35 36  2  0
 35 46  1  0
 36 37  1  0
 36 47  1  0
 37 70  1  0
 38 41  1  0
 39 40  2  0
 39 71  1  0
 41 72  1  0
 41 73  1  0
 41 74  1  0
 42 43  1  0
 43 75  1  0
 43 76  1  0
 43 77  1  0
 44 45  2  0
 44 78  1  0
 46 49  1  0
 47 48  2  0
 47 79  1  0
 49 80  1  0
 49 81  1  0
 49 82  1  0
M  END
>  <MOL_ID>
molbank-2021-M1263-s002

>  <DOI>
10.3390/M1263

$$$$

File : molbank-2021-M1263-s002-mod.mol

 82 87  0  0  0  0  0  0  0  0999 V2000
    6.1431   -4.8690   -0.0866 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9390   -4.1727    0.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3587   -4.1894    0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1315   -6.2451   -0.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3236   -6.9167   -0.5749 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3143   -8.2744   -0.8131 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1086   -8.9742   -0.8058 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9144   -8.2990   -0.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9286   -6.9421   -0.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1309   -3.9678   -1.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9429   -3.2801   -0.9412 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5518   -2.7904    0.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3659   -2.9927    1.4176 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5508   -3.6851    1.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7612   -3.3191   -0.9833 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9603   -2.6475   -0.8765 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7694   -2.8410    0.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3637   -3.7138    1.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1616   -4.3798    1.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0962  -10.4353   -1.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2739   -2.0497    0.4430 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0604   -2.1197    0.3589 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2932  -11.1090   -1.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2913  -12.4672   -1.5518 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0981  -13.1756   -1.5473 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8876  -12.5074   -1.2975 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8943  -11.1306   -1.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8885   -1.5584    1.6833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3195   -0.8659    1.8103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1278   -0.6639    0.6790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7266   -1.1562   -0.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4623   -1.8429   -0.6751 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4680   -1.2503   -0.6558 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6637   -0.5725   -0.5530 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4783   -0.7561    0.5552 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0810   -1.6321    1.5793 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8649   -2.3138    1.4740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2980    0.0115    0.7925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7382   -0.3471    3.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7819    0.2620    3.2233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0685    0.1792   -0.3992 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1003  -14.5106   -1.7842 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3674  -15.1237   -2.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6219  -13.2513   -1.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6195  -14.4458   -1.5030 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6564   -0.0915    0.6494 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9388   -1.8310    2.7541 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9932   -1.2381    2.8425 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9962    0.7826   -0.4288 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2574   -6.3742   -0.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2405   -8.7957   -1.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9794   -8.8394   -0.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0041   -6.4194   -0.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4342   -4.3473   -2.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3158   -3.1206   -1.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0668   -2.6103    2.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1799   -3.8453    2.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1341   -3.1694   -1.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2726   -1.9715   -1.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9891   -3.8651    2.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8451   -5.0528    1.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2253  -10.5635   -1.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2214  -12.9813   -1.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9681  -10.6097   -0.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5175   -1.7140    2.5472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3482   -1.0003   -1.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7682   -2.2229   -1.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8413   -1.1058   -1.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9699    0.1008   -1.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5521   -2.9886    2.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1149   -0.5039    3.9862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4831    0.7294   -1.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3326   -0.7987   -0.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9775    0.7349   -0.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8261  -14.6697   -2.9088 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0154  -14.9786   -1.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2271  -16.1906   -2.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6929  -12.7350   -1.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6309   -2.5053    3.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2319    1.5536   -0.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9602    1.2499   -0.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0557    0.2109   -1.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2 10  1  0
  2 14  2  0
  3 15  1  0
  3 19  2  0
  4  5  1  0
  4  9  2  0
  5  6  2  0
  5 50  1  0
  6  7  1  0
  6 51  1  0
  7  8  2  0
  7 20  1  0
  8  9  1  0
  8 52  1  0
  9 53  1  0
 10 11  2  0
 10 54  1  0
 11 12  1  0
 11 55  1  0
 12 13  2  0
 12 21  1  0
 13 14  1  0
 13 56  1  0
 14 57  1  0
 15 16  2  0
 15 58  1  0
 16 17  1  0
 16 59  1  0
 17 18  2  0
 17 22  1  0
 18 19  1  0
 18 60  1  0
 19 61  1  0
 20 23  1  0
 20 27  2  0
 21 28  1  0
 21 32  2  0
 22 33  1  0
 22 37  2  0
 23 24  2  0
 23 62  1  0
 24 25  1  0
 24 63  1  0
 25 26  2  0
 25 42  1  0
 26 27  1  0
 26 44  1  0
 27 64  1  0
 28 29  2  0
 28 65  1  0
 29 30  1  0
 29 39  1  0
 30 31  2  0
 30 38  1  0
 31 32  1  0
 31 66  1  0
 32 67  1  0
 33 34  2  0
 33 68  1  0
 34 35  1  0
 34 69  1  0
 35 36  2  0
 35 46  1  0
 36 37  1  0
 36 47  1  0
 37 70  1  0
 38 41  1  0
 39 40  2  0
 39 71  1  0
 41 72  1  0
 41 73  1  0
 41 74  1  0
 42 43  1  0
 43 75  1  0
 43 76  1  0
 43 77  1  0
 44 45  2  0
 44 78  1  0
 46 49  1  0
 47 48  2  0
 47 79  1  0
 49 80  1  0
 49 81  1  0
 49 82  1  0
M  END
>  <MOL_ID>
molbank-2021-M1263-s002-mod

>  <DOI>
10.3390/M1263

$$$$

File : molbank-2021-M1262-s002.mol

 26 28  0  0  0  0  0  0  0  0999 V2000
   -1.0473    2.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0473    1.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3328    0.8276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3817    1.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3817    2.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3328    2.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7617    0.8276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4762    1.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1663    0.9851    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6512    1.6526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1663    2.3200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4762    1.6526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8379   -0.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0410   -0.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5424   -0.7527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3289   -1.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4680   -1.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0514   -1.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9122   -2.1329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8483   -1.3933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8805   -2.4776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3674   -0.7527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6735    0.2432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4212    0.2005    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6366   -0.0544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2059    0.4555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 24 25  2  0
 24 26  2  0
  9 24  1  0
 13 24  1  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  1  0
  2  7  1  0
  7  8  2  0
  4  9  1  0
  9 10  1  0
 10 11  2  0
 11  5  1  0
 10 12  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 16 19  1  0
 18 20  1  0
 17 21  1  0
 15 22  1  0
 14 23  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  24  25  26
M  SBL   1  2   3   4
M  SMT   1 SO2
M  SBV   1   3   -0.2549    0.7846
M  SBV   1   4   -0.5834   -0.5834
M  END
>  <MOL_ID>
molbank-2021-M1262-s002

>  <DOI>
10.3390/M1262

$$$$

File : molbank-2021-M1262-s002-mod.mol

 26 28  0  0  0  0  0  0  0  0999 V2000
   -0.6757    5.1032    3.9166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4545    5.4664    2.4456 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0883    4.2439    1.6947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7833    3.0585    2.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6521    3.0090    3.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8586    4.1343    4.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5383    6.5961    2.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1896    7.7296    1.7941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8748    1.8654    1.3536 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8027    1.1160    2.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2597    1.8160    3.0267 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1971   -0.1671    1.6716 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9567    1.9094   -1.3970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7699    3.1631   -1.9485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5067    3.5494   -3.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4304    2.6820   -3.6050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6176    1.4284   -3.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8767    1.0400   -1.9527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2336    3.1031   -4.8085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0195    0.0588   -1.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3395    0.7509   -3.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3604    4.5288   -3.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0480    3.8407   -1.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0172    1.4168    0.0098 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1617    2.2101    0.0028 O   0  0  0  0  0  0  0  0  0  0  0  0
 24 25  2  0
 24 26  2  0
  9 24  1  0
 13 24  1  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  1  0
  2  7  1  0
  7  8  2  0
  4  9  1  0
  9 10  1  0
 10 11  2  0
 11  5  1  0
 10 12  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 16 19  1  0
 18 20  1  0
 17 21  1  0
 15 22  1  0
 14 23  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  24  25  26
M  SBL   1  2   3   4
M  SMT   1 SO2
M  SBV   1   3   -0.2549    0.7846
M  SBV   1   4   -0.5834   -0.5834
M  END
>  <MOL_ID>
molbank-2021-M1262-s002-mod

>  <DOI>
10.3390/M1262

$$$$

File : molbank-2021-M1261-s002.mol

 29 29  0  0  0  0  0  0  0  0999 V2000
   -0.8698    0.7665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0448    0.7665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3677    0.0520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1927    0.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6052    0.7665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1927    1.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3677    1.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2823    1.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1073    1.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5198    0.7665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1073    0.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2823    0.0520    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.8354   -0.7312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5184    2.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9295    2.9051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1073    2.9051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3406    2.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6038    2.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1927    2.9051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0149    2.9051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4261    2.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5156   -1.2551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5156   -2.0801    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5156   -2.9051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6906   -2.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3406   -2.0801    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2781   -1.3656    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8656   -2.0801    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2781   -2.7946    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  1  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  1  1  0
  9 14  1  0
  6 18  1  0
 12 13  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 22 23  2  0
 23 24  2  0
 23 25  1  0
 23 26  1  0
 25 27  1  0
 25 28  1  0
 25 29  1  0
M  CHG  2  12   1  26  -1
M  END
>  <MOL_ID>
molbank-2021-M1261-s002

>  <DOI>
10.3390/M1261

$$$$

File : molbank-2021-M1261-s002-mod.mol

 29 29  0  0  0  0  0  0  0  0999 V2000
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2763   -0.7572    0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2583   -2.0835    0.0029 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3704   -2.7893    0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6058   -2.1678    0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6700   -0.7818    0.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4853   -0.0655    0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2108   -0.6956   -0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3959    0.0209   -0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3317    1.4065   -0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0960    2.0282    0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0159    1.3225    0.0093 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.8691    1.7840    0.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7252   -0.6888   -0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8239   -1.5593   -1.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8544    0.3436   -0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8469   -1.5711    1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9994   -0.0722    0.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1286   -1.1046    0.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0981    0.7975    1.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1211    0.8110   -1.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2048   10.4667    8.9232 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2163    9.0121    8.9299 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.8544    8.5008    8.9256 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0653    8.4271    7.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9310    8.5225   10.0984 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.0843    7.0282    7.4297 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.3778    8.9113    7.4275 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.3887    8.8905    6.3040 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  1  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  1  1  0
  9 14  1  0
  6 18  1  0
 12 13  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 22 23  2  0
 23 24  2  0
 23 25  1  0
 23 26  1  0
 25 27  1  0
 25 28  1  0
 25 29  1  0
M  CHG  2  12   1  26  -1
M  END
>  <MOL_ID>
molbank-2021-M1261-s002-mod

>  <DOI>
10.3390/M1261

$$$$

File : molbank-2021-M1260-s002.mol

 27 30  0  0  0  0  0  0  0  0999 V2000
   -3.8230    1.4837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8230    0.6590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1088    0.2466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3945    0.6590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3945    1.4837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1088    1.8961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6102    0.4041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1254    1.0714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6102    1.7386    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3007    1.0714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1117    1.7856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9364    1.7856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3007    2.4999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3488    2.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3488    1.0714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9364    0.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3488   -0.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1736   -0.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5859    0.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1736    1.0714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5859   -1.0714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9364   -1.0714    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1736   -1.7856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5859   -2.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4107   -2.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8230   -1.7856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4107   -1.0714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 12 14  1  0
 12 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 18 21  1  0
 17 22  1  0
 21 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 21  1  0
M  END
>  <MOL_ID>
molbank-2021-M1260-s002

>  <DOI>
10.3390/M1260

$$$$

File : molbank-2021-M1260-s002-mod.mol

 27 30  0  0  0  0  0  0  0  0999 V2000
   -2.6262   -5.8665   -6.5317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4117   -5.2033   -6.6253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0174   -4.3264   -5.6464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8435   -4.0846   -4.5285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0654   -4.7598   -4.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4489   -5.6470   -5.4491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6289   -3.2617   -3.4832 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5310   -3.2042   -2.5659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8750   -4.2662   -2.9616 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4557   -2.4130   -1.4312 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3764   -1.6328   -1.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2944   -0.7722    0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4712   -1.6234   -2.0310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3537   -1.6594    1.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0167    1.3783    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1702    2.0879    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3869    1.4051   -0.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3973    0.0118   -0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2063   -0.6852   -0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6644    2.1595   -0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1517    3.4388    0.0091 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8639    3.1869   -0.9420 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0540    3.8857   -0.9448 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0476    3.5683   -0.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8549    2.5494    0.8792 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6669    1.8472    0.8942 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 12 14  1  0
 12 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 18 21  1  0
 17 22  1  0
 21 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 21  1  0
M  END
>  <MOL_ID>
molbank-2021-M1260-s002-mod

>  <DOI>
10.3390/M1260

$$$$

File : molbank-2021-M1258-s002.mol

 35 38  0  0  0  0  0  0  0  0999 V2000
   -4.6428   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6428   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9283   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2139   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2139   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9283   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4994   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7849   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7849   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4994   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4994   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9283   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3573   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0705   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3560   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3585   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3585    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3560    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0705    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0729    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0705   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3585    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3585    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0729    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7874    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5019    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2164    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9308    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9308    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2164    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5019    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3560    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3573    2.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 34 35  1  0
 28 34  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  5  1  0
  7 11  2  0
  3 12  1  0
  1 13  1  0
  9 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 18 33  1  0
 17 20  1  0
  8 21  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 29 32  1  0
 22 33  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  34  35
M  SBL   1  1   2
M  SMT   1 OMe
M  SBV   1   2   -0.7145   -0.4125
M  END
>  <MOL_ID>
molbank-2021-M1258-s002

>  <DOI>
10.3390/M1258

$$$$

File : molbank-2021-M1258-s002-mod.mol

 35 38  0  0  0  0  0  0  0  0999 V2000
    5.6170   11.5139    2.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3103   12.4112    1.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2240   11.9487    0.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4457   10.5709    0.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7432    9.6658    1.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8309   10.1491    2.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4094   10.0368   -0.6757 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5693    8.6279   -0.7314 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8391    7.8370    0.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9585    8.3398    0.9861 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0467   10.7768   -1.4080 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9017   12.8229   -0.3638 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7214   11.9789    3.0643 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0171    6.3750    0.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3020    5.8257    0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4665    4.4586   -0.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3586    3.6248   -0.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0735    4.1657   -0.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9010    5.5353   -0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5263    2.2782   -0.1658 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4446    8.0712   -1.6123 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5268    2.8329    1.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1295    3.0329    2.0567 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3377    2.0611    1.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8738    1.5476    2.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6412    0.7475    2.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1590    0.2141    3.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0005   -0.5373    3.3989 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3109   -0.7589    2.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7914   -0.2346    1.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9462    0.5161    1.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8311   -1.4940    2.2125 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9901    3.3457   -0.1399 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5290   -1.0571    4.5638 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2827   -0.7859    5.7472 C   0  0  0  0  0  0  0  0  0  0  0  0
 34 35  1  0
 28 34  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  5  1  0
  7 11  2  0
  3 12  1  0
  1 13  1  0
  9 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 18 33  1  0
 17 20  1  0
  8 21  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 29 32  1  0
 22 33  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  34  35
M  SBL   1  1   2
M  SMT   1 OMe
M  SBV   1   2   -0.7145   -0.4125
M  END
>  <MOL_ID>
molbank-2021-M1258-s002-mod

>  <DOI>
10.3390/M1258

$$$$

File : molbank-2021-M1257-s002.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C -4.285475 0.412370 0.000000 0
M  V30 2 C -4.285475 -0.412370 0.000000 0
M  V30 3 C -3.571230 -0.824740 0.000000 0
M  V30 4 C -2.856984 -0.412370 0.000000 0
M  V30 5 C -2.856984 0.412370 0.000000 0
M  V30 6 C -3.571230 0.824740 0.000000 0
M  V30 7 C -2.142738 0.824740 0.000000 0
M  V30 8 C -1.428492 0.412370 0.000000 0
M  V30 9 C -2.142738 1.649481 0.000000 0
M  V30 10 N -1.428492 -0.412370 0.000000 0
M  V30 11 C -1.428492 2.061850 0.000000 0
M  V30 12 C -1.428492 2.886591 0.000000 0
M  V30 13 C -2.142738 3.298961 0.000000 0
M  V30 14 C -2.856984 2.886591 0.000000 0
M  V30 15 C -2.856984 2.061850 0.000000 0
M  V30 16 C -0.714246 -0.824740 0.000000 0
M  V30 17 C -0.714246 -1.649480 0.000000 0
M  V30 18 O 0.000000 -0.412370 0.000000 0
M  V30 19 C 0.000000 -2.061850 0.000000 0
M  V30 20 C -1.428492 -2.061850 0.000000 0
M  V30 21 C 0.000000 -2.886591 0.000000 0
M  V30 22 C 0.714246 -3.298961 0.000000 0
M  V30 23 C 1.428492 -2.886591 0.000000 0
M  V30 24 C 1.428492 -2.061850 0.000000 0
M  V30 25 C 0.714246 -1.649480 0.000000 0
M  V30 26 C 2.142738 -3.298961 0.000000 0
M  V30 27 C 2.856984 -2.886591 0.000000 0
M  V30 28 C 2.856984 -2.061850 0.000000 0
M  V30 29 C 2.142738 -1.649480 0.000000 0
M  V30 30 O 3.571230 -3.298961 0.000000 0
M  V30 31 C 4.285475 -2.886591 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 2 3 4
M  V30 4 1 4 5
M  V30 5 2 5 6
M  V30 6 1 6 1
M  V30 7 1 5 7
M  V30 8 1 7 8
M  V30 9 1 7 9
M  V30 10 1 8 10
M  V30 11 2 9 11
M  V30 12 1 11 12
M  V30 13 2 12 13
M  V30 14 1 13 14
M  V30 15 2 14 15
M  V30 16 1 15 9
M  V30 17 1 10 16
M  V30 18 1 16 17
M  V30 19 2 16 18
M  V30 20 1 17 19
M  V30 21 1 17 20
M  V30 22 2 19 21
M  V30 23 1 21 22
M  V30 24 2 22 23
M  V30 25 1 23 24
M  V30 26 2 24 25
M  V30 27 1 25 19
M  V30 28 1 23 26
M  V30 29 2 26 27
M  V30 30 1 27 28
M  V30 31 2 28 29
M  V30 32 1 29 24
M  V30 33 1 27 30
M  V30 34 1 30 31
M  V30 END BOND
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2021-M1257-s002

>  <DOI>
10.3390/M1257

$$$$

File : molbank-2021-M1257-s002-mod.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C  6.640331 -4.361950 5.290044 0
M  V30 2 C  5.523186 -4.827059 5.958295 0
M  V30 3 C  4.260484 -4.456210 5.535269 0
M  V30 4 C  4.114927 -3.620258 4.443999 0
M  V30 5 C  5.232072 -3.155148 3.775749 0
M  V30 6 C  6.494601 -3.530206 4.195568 0
M  V30 7 C  5.073375 -2.244169 2.585799 0
M  V30 8 C  4.172470 -1.066122 2.961930 0
M  V30 9 C  4.450289 -3.009437 1.446862 0
M  V30 10 N  4.114293 -0.119799 1.845098 0
M  V30 11 C  5.189533 -3.281970 0.311018 0
M  V30 12 C  4.618115 -3.984290 -0.733539 0
M  V30 13 C  3.307449 -4.414081 -0.642260 0
M  V30 14 C  2.568205 -4.141548 0.493584 0
M  V30 15 C  3.141274 -3.443772 1.540299 0
M  V30 16 C  3.374952 1.002151 1.950310 0
M  V30 17 C  3.315106 1.975604 0.801459 0
M  V30 18 O  2.757804 1.228339 2.969564 0
M  V30 19 C  2.427744 3.135942 1.171936 0
M  V30 20 C  2.747010 1.273014 -0.433261 0
M  V30 21 C  1.092336 2.903029 1.493967 0
M  V30 22 C  0.262902 3.929294 1.828366 0
M  V30 23 C  0.760373 5.243285 1.860324 0
M  V30 24 C  2.119209 5.480132 1.532622 0
M  V30 25 C  2.943132 4.395902 1.187352 0
M  V30 26 C  -0.064753 6.326438 2.205257 0
M  V30 27 C  0.451830 7.590539 2.220309 0
M  V30 28 C  1.792650 7.821698 1.896654 0
M  V30 29 C  2.617259 6.794703 1.558589 0
M  V30 30 O  -0.347330 8.637490 2.554588 0
M  V30 31 C  0.249636 9.935823 2.552634 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 6 1 6 1
M  V30 2 1 2 3
M  V30 3 2 3 4
M  V30 4 1 4 5
M  V30 5 2 5 6
M  V30 7 1 5 7
M  V30 8 1 7 8
M  V30 9 1 7 9
M  V30 10 1 8 10
M  V30 11 2 9 11
M  V30 16 1 15 9
M  V30 17 1 10 16
M  V30 12 1 11 12
M  V30 13 2 12 13
M  V30 14 1 13 14
M  V30 15 2 14 15
M  V30 18 1 16 17
M  V30 19 2 16 18
M  V30 20 1 17 19
M  V30 21 1 17 20
M  V30 22 2 19 21
M  V30 27 1 25 19
M  V30 23 1 21 22
M  V30 24 2 22 23
M  V30 25 1 23 24
M  V30 28 1 23 26
M  V30 26 2 24 25
M  V30 32 1 29 24
M  V30 29 2 26 27
M  V30 30 1 27 28
M  V30 33 1 27 30
M  V30 31 2 28 29
M  V30 34 1 30 31
M  V30 END BOND
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2021-M1257-s002-mod

>  <DOI>
10.3390/M1257

$$$$

File : molbank-2021-M1256-s002.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 29 1 0 1
M  V30 BEGIN ATOM
M  V30 1 C 0.381563 1.028386 0.000000 0
M  V30 2 C 0.381563 0.203386 0.000000 0
M  V30 3 C 1.206563 0.203386 0.000000 0
M  V30 4 C 1.206563 1.028386 0.000000 0
M  V30 5 O 1.990887 -0.051562 0.000000 0
M  V30 6 C 2.476147 0.615886 0.000000 0
M  V30 7 C 1.990887 1.283334 0.000000 0
M  V30 8 C -0.332865 1.440886 0.000000 0
M  V30 9 C -1.047292 1.028386 0.000000 0
M  V30 10 C -1.047292 0.203386 0.000000 0
M  V30 11 O -0.332865 -0.209114 0.000000 0
M  V30 12 C -1.761720 1.440886 0.000000 0
M  V30 13 C -2.476147 1.028386 0.000000 0
M  V30 14 C -2.476147 0.203386 0.000000 0
M  V30 15 C -1.761720 -0.209114 0.000000 0
M  V30 16 O -0.332865 2.265887 0.000000 0
M  V30 17 H 0.381563 1.853387 0.000000 0
M  V30 18 H 1.206563 1.853387 0.000000 0
M  V30 19 H 1.206563 -0.621615 0.000000 0
M  V30 20 C 0.381563 -0.621615 0.000000 0
M  V30 21 C -0.330573 -1.032969 0.000000 0
M  V30 22 C -0.330573 -1.855106 0.000000 0
M  V30 23 C 0.381563 -2.265887 0.000000 0
M  V30 24 C 1.093698 -1.855106 0.000000 0
M  V30 25 C 1.093698 -1.032969 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 24 25
M  V30 2 1 23 24
M  V30 3 2 22 23
M  V30 4 1 21 22
M  V30 5 2 20 21
M  V30 6 1 20 25
M  V30 7 1 2 20 CFG=3
M  V30 8 1 1 2
M  V30 9 1 2 3
M  V30 10 1 3 4
M  V30 11 1 4 1
M  V30 12 1 3 5
M  V30 13 1 5 6
M  V30 14 1 6 7
M  V30 15 1 7 4
M  V30 16 1 1 8
M  V30 17 1 8 9
M  V30 18 2 9 10
M  V30 19 1 10 11
M  V30 20 1 11 2
M  V30 21 1 9 12
M  V30 22 2 12 13
M  V30 23 1 13 14
M  V30 24 2 14 15
M  V30 25 1 15 10
M  V30 26 2 8 16
M  V30 27 1 1 17 CFG=3
M  V30 28 1 4 18 CFG=3
M  V30 29 1 3 19 CFG=3
M  V30 END BOND
M  V30 BEGIN SGROUP
M  V30 1 SUP 1 ATOMS=(6 20 21 22 23 24 25) XBONDS=(1 7) LABEL=Ph CSTATE=(4 7 -
M  V30 0.000000 0.825001 0)
M  V30 END SGROUP
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 1 2 3 4)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2021-M1256-s002

>  <DOI>
10.3390/M1256

$$$$

File : molbank-2021-M1256-s002-mod.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 29 1 0 1
M  V30 BEGIN ATOM
M  V30 1 C 0.381563 1.028386 0.000000 0
M  V30 2 C 0.381563 0.203386 0.000000 0
M  V30 3 C 1.206563 0.203386 0.000000 0
M  V30 4 C 1.206563 1.028386 0.000000 0
M  V30 5 O 1.990887 -0.051562 0.000000 0
M  V30 6 C 2.476147 0.615886 0.000000 0
M  V30 7 C 1.990887 1.283334 0.000000 0
M  V30 8 C -0.332865 1.440886 0.000000 0
M  V30 9 C -1.047292 1.028386 0.000000 0
M  V30 10 C -1.047292 0.203386 0.000000 0
M  V30 11 O -0.332865 -0.209114 0.000000 0
M  V30 12 C -1.761720 1.440886 0.000000 0
M  V30 13 C -2.476147 1.028386 0.000000 0
M  V30 14 C -2.476147 0.203386 0.000000 0
M  V30 15 C -1.761720 -0.209114 0.000000 0
M  V30 16 O -0.332865 2.265887 0.000000 0
M  V30 17 H 0.381563 1.853387 0.000000 0
M  V30 18 H 1.206563 1.853387 0.000000 0
M  V30 19 H 1.206563 -0.621615 0.000000 0
M  V30 20 C 0.381563 -0.621615 0.000000 0
M  V30 21 C -0.330573 -1.032969 0.000000 0
M  V30 22 C -0.330573 -1.855106 0.000000 0
M  V30 23 C 0.381563 -2.265887 0.000000 0
M  V30 24 C 1.093698 -1.855106 0.000000 0
M  V30 25 C 1.093698 -1.032969 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 24 25
M  V30 2 1 23 24
M  V30 3 2 22 23
M  V30 4 1 21 22
M  V30 5 2 20 21
M  V30 6 1 20 25
M  V30 7 1 2 20 CFG=3
M  V30 8 1 1 2
M  V30 9 1 2 3
M  V30 10 1 3 4
M  V30 11 1 4 1
M  V30 12 1 3 5
M  V30 13 1 5 6
M  V30 14 1 6 7
M  V30 15 1 7 4
M  V30 16 1 1 8
M  V30 17 1 8 9
M  V30 18 2 9 10
M  V30 19 1 10 11
M  V30 20 1 11 2
M  V30 21 1 9 12
M  V30 22 2 12 13
M  V30 23 1 13 14
M  V30 24 2 14 15
M  V30 25 1 15 10
M  V30 26 2 8 16
M  V30 27 1 1 17 CFG=3
M  V30 28 1 4 18 CFG=3
M  V30 29 1 3 19 CFG=3
M  V30 END BOND
M  V30 BEGIN SGROUP
M  V30 1 SUP 1 ATOMS=(6 20 21 22 23 24 25) XBONDS=(1 7) LABEL=Ph CSTATE=(4 7 -
M  V30 0.000000 0.825001 0)
M  V30 END SGROUP
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 1 2 3 4)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2021-M1256-s002-mod

>  <DOI>
10.3390/M1256

$$$$

File : molbank-2021-M1255-s002.mol

154155  0  0  0  0  0  0  0  0999 V2000
  -13.2642    8.2465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8517    7.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0536    7.7411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2604    7.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6728    8.2465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4710    8.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8835    8.7519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3001    9.3353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0611    8.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6767    7.5320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0536    8.7594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2604    6.7070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5459    6.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8314    6.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1170    6.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4025    6.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6880    6.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9736    6.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2591    6.2945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0824    1.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6699    0.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8719    0.8516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0786    0.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4911    1.3570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2892    1.1480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7017    1.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0786   -0.1825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3642   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6497   -0.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9352   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2207   -0.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5063   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7918   -0.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0773   -0.5950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5316   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5316    0.2300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8172   -1.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1027   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1183    2.4458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1114    1.4389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3242    2.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7429    2.8143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8793    1.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2479    2.5189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4607    1.7248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2548    1.5120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4949    0.6425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4949    2.0665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9060    1.3545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7281    1.3545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8719    1.8699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4479    1.8699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1599    2.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1599    3.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4413   -6.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0288   -6.8603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2307   -6.6512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4374   -6.8603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8499   -6.1458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6480   -6.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0605   -5.6404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4374   -7.6853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7230   -8.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0085   -7.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2940   -8.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5796   -7.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8651   -8.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1506   -7.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4361   -8.0978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4361   -8.9228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1506   -9.3353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7217   -9.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0072   -8.9228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4772   -5.0570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4703   -6.0639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6830   -5.2698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1017   -4.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2382   -6.3593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6067   -4.9839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8195   -5.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6136   -5.9908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2307   -5.6328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8067   -5.6328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5187   -5.2218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5187   -4.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8538   -6.8603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8538   -5.4363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2648   -6.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0870   -6.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2404    6.9884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5487    7.4938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1362    6.7793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6619    6.9884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4551    6.7793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0427    7.4938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2445    7.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1680    7.9992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4551    5.9543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1696    5.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8841    5.9543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5985    5.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3130    5.9543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0275    5.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7419    5.9543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4564    5.5418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4510    7.4938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0385    6.7793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4472    6.7793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8596    7.4938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6578    7.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0703    7.9992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4472    5.9543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7327    5.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0182    5.9543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3038    5.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5893    5.9543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8748    5.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1603    5.9543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4564    4.7168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7419    4.3043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1709    4.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8853    4.7168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2404    8.0282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9524    8.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6644    8.0282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9524    9.2614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4869    8.5826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4938    7.5757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2810    8.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8624    8.9511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2479    7.2802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8793    5.9048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4607    6.4861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2548    6.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8635    6.7793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8635    8.2033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4524    7.4913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6303    7.4913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9612    6.7793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9612    8.2033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3723    7.4913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1944    7.4913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6619    8.0067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0859    8.0067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3739    8.4178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3739    9.2399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3456    7.2802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7142    8.6557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9269    7.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7211    7.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4154    8.5826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4223    7.5757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2095    8.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7908    8.9511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1
  2  3  1  1
  4  3  1  1
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  1  0
  7  8  1  0
  1  9  1  0
  2 10  1  0
  3 11  1  0
  4 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 20 21  1  1
 21 22  1  1
 23 22  1  1
 23 24  1  0
 24 25  1  0
 25 20  1  0
 25 26  1  0
 23 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  2  0
 41 42  1  0
 40 41  2  0
 39 41  1  0
 26 39  1  0
 45 46  1  0
 44 45  2  0
 43 45  1  0
 20 43  1  0
 49 50  1  0
 48 49  2  0
 47 49  1  0
 21 47  1  0
 53 54  1  0
 52 53  2  0
 51 53  1  0
 22 51  1  0
 55 56  1  1
 56 57  1  1
 58 57  1  1
 58 59  1  0
 59 60  1  0
 60 55  1  0
 60 61  1  0
 58 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  2  0
 70 72  1  0
 72 73  2  0
 76 77  1  0
 75 76  2  0
 74 76  1  0
 61 74  1  0
 80 81  1  0
 79 80  2  0
 78 80  1  0
 55 78  1  0
 84 85  1  0
 83 84  2  0
 82 84  1  0
 57 82  1  0
 88 89  1  0
 87 88  2  0
 86 88  1  0
 56 86  1  0
 91 92  1  1
 92 93  1  1
 94 93  1  1
 94 95  1  0
 95 96  1  0
 96 91  1  0
 96 97  1  0
 94 98  1  0
 98 99  1  0
 99100  1  0
100101  1  0
101102  1  0
102103  1  0
103104  1  0
104105  1  0
106107  1  0
107 90  1  0
 90108  1  0
108109  1  1
109110  1  1
106110  1  1
110111  1  0
108112  1  0
112113  1  0
113114  1  0
114115  1  0
115116  1  0
116117  1  0
117118  1  0
105118  1  0
105119  1  0
119120  2  0
119121  1  0
121122  2  0
124126  1  0
124125  2  0
123124  1  0
 90123  1  0
129130  1  0
128129  2  0
127129  1  0
111127  1  0
133134  1  0
132133  2  0
131133  1  0
106131  1  0
137138  1  0
136137  2  0
135137  1  0
107135  1  0
141142  1  0
140141  2  0
139141  1  0
 92139  1  0
145146  1  0
144145  2  0
143145  1  0
 93143  1  0
149150  1  0
148149  2  0
147149  1  0
 91147  1  0
153154  1  0
152153  2  0
151153  1  0
 97151  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  39  40  41  42
M  SBL   1  1  42
M  SMT   1 OAc
M  SBV   1 42  -14.3501   10.6425
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  4  43  44  45  46
M  SBL   2  1  46
M  SMT   2 OAc
M  SBV   2 46  -15.7304    9.8456
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  4  47  48  49  50
M  SBL   3  1  50
M  SMT   3 OAc
M  SBV   3 50  -15.7585   10.0592
M  STY  1   4 SUP
M  SLB  1   4   4
M  SAL   4  4  51  52  53  54
M  SBL   4  1  54
M  SMT   4 OAc
M  SBV   4 54  -14.9335   11.0775
M  STY  1   5 SUP
M  SLB  1   5   5
M  SAL   5  4  74  75  76  77
M  SBL   5  1  77
M  SMT   5 OAc
M  SBV   5 77  -14.3501   10.6425
M  STY  1   6 SUP
M  SLB  1   6   6
M  SAL   6  4  78  79  80  81
M  SBL   6  1  81
M  SMT   6 OAc
M  SBV   6 81  -15.7304    9.8456
M  STY  1   7 SUP
M  SLB  1   7   7
M  SAL   7  4  82  83  84  85
M  SBL   7  1  85
M  SMT   7 OAc
M  SBV   7 85  -14.9335   11.0775
M  STY  1   8 SUP
M  SLB  1   8   8
M  SAL   8  4  86  87  88  89
M  SBL   8  1  89
M  SMT   8 OAc
M  SBV   8 89  -15.7585   10.0592
M  STY  1   9 SUP
M  SLB  1   9   9
M  SAL   9  4 123 124 125 126
M  SBL   9  1 127
M  SMT   9 AcO
M  SBV   9127  -14.9335   11.0990
M  STY  1  10 SUP
M  SLB  1  10  10
M  SAL  10  4 127 128 129 130
M  SBL  10  1 131
M  SMT  10 OAc
M  SBV  10131  -15.5169   10.6425
M  STY  1  11 SUP
M  SLB  1  11  11
M  SAL  11  4 131 132 133 134
M  SBL  11  1 135
M  SMT  11 OAc
M  SBV  11135  -14.1366    9.8456
M  STY  1  12 SUP
M  SLB  1  12  12
M  SAL  12  4 135 136 137 138
M  SBL  12  1 139
M  SMT  12 OAc
M  SBV  12139  -14.1085   10.0592
M  STY  1  13 SUP
M  SLB  1  13  13
M  SAL  13  4 139 140 141 142
M  SBL  13  1 143
M  SMT  13 OAc
M  SBV  13143  -15.7585   10.0592
M  STY  1  14 SUP
M  SLB  1  14  14
M  SAL  14  4 143 144 145 146
M  SBL  14  1 147
M  SMT  14 OAc
M  SBV  14147  -14.9335   11.0775
M  STY  1  15 SUP
M  SLB  1  15  15
M  SAL  15  4 147 148 149 150
M  SBL  15  1 151
M  SMT  15 OAc
M  SBV  15151  -15.7304    9.8456
M  STY  1  16 SUP
M  SLB  1  16  16
M  SAL  16  4 151 152 153 154
M  SBL  16  1 155
M  SMT  16 OAc
M  SBV  16155  -14.3501   10.6425
M  STY  1  17 GEN
M  SLB  1  17  17
M  SAL  17 15  56  55  57  58  59  62  65  78  66  82  64  67  63  86  74
M  SAL  17  2  60  61
M  SBL  17  1  68
M  SDI  17  4   -6.2041   -4.5928   -6.2041   -8.3417
M  SDI  17  4  -13.8163   -8.3417  -13.8163   -4.5928
M  SBT  1  17   1
M  END
>  <MOL_ID>
molbank-2021-M1255-s002

>  <DOI>
10.3390/M1255

$$$$

File : molbank-2021-M1255-s002-mod.mol

154155  0  0  0  0  0  0  0  0999 V2000
   -0.0127    1.0858    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7465    1.5946   -1.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0255    1.1577   -2.4853 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4598    1.6861   -2.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0745    1.2006   -1.2046 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4231    1.6170   -0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1806    1.0646    1.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4827    1.6507    1.2609 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6839    1.5478    1.1819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0648    1.0443   -1.2727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6098    1.6872   -3.6506 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4409    3.1149   -2.3795 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7293    3.7153   -2.5266 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5891    5.2385   -2.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9685    5.8814   -2.6481 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8284    7.4046   -2.6120 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2078    8.0475   -2.7695 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0677    9.5706   -2.7334 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3921   10.1879   -2.8847 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5862   27.1165   11.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8246   27.6498   10.4758 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8133   27.1451    9.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7524   25.6153    9.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5941   25.1854    9.7499 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5749   25.5879   11.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3099   25.0503   11.7930 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9244   25.0944    9.6619 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0810   23.6811    9.5202 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3616   23.2362   10.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5293   21.7230   10.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8098   21.2782   10.7874 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9775   19.7650   10.6357 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2580   19.3201   11.3451 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4186   17.8712   11.1999 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.4834   17.2529   11.7480 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3109   17.8978   12.3631 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6446   15.7980   11.6021 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6953   15.1879   12.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3558   23.5993   11.8206 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3921   23.6052   12.8342 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3128   22.9672   12.3814 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2903   21.4617   12.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6253   27.5290   12.5943 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4155   27.5389   12.6027 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4462   27.7149   13.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4078   28.1432   14.6525 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8049   29.1016   10.4838 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0146   29.0831   10.4626 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9925   29.7273   10.4758 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0509   31.2331   10.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0211   27.5835    8.3532 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8874   27.6196    6.4567 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9362   27.7950    7.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1489   28.2512    6.2609 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8894   48.1617   24.5943 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1278   48.6950   23.8674 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1165   48.1903   22.4212 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0556   46.6605   22.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8974   46.2305   23.1415 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.8781   46.6330   24.5125 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6131   46.0955   25.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2276   46.1395   23.0535 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.3843   44.7262   22.9118 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.6648   44.2814   23.6212 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.8325   42.7682   23.4696 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.1130   42.3233   24.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.2807   40.8101   24.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.5613   40.3653   24.7367 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.7218   38.9164   24.5915 N   0  0  0  0  0  0  0  0  0  0  0  0
   39.7866   38.2981   25.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.6141   38.9430   25.7547 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.9478   36.8432   24.9937 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.9985   36.2331   25.5346 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6590   44.6445   25.2122 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.6953   44.6504   26.2258 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.6161   44.0124   25.7730 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5935   42.5069   25.8378 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9285   48.5741   25.9859 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.7187   48.5841   25.9943 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.7494   48.7601   26.5998 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7110   49.1884   28.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3243   48.6287   21.7448 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.1906   48.6648   19.8483 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.2394   48.8402   20.4220 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.4521   49.2964   19.6525 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1081   50.1468   23.8754 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.3178   50.1282   23.8542 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.2957   50.7724   23.8674 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3541   52.2783   23.8749 C   0  0  0  0  0  0  0  0  0  0  0  0
   50.8952   78.1642   35.8128 C   0  0  0  0  0  0  0  0  0  0  0  0
   48.7993   60.8130   40.7452 C   0  0  0  0  0  0  0  0  0  0  0  0
   48.7898   61.6897   42.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.9641   62.9499   41.7247 C   0  0  0  0  0  0  0  0  0  0  0  0
   48.5496   63.6782   40.5121 C   0  0  0  0  0  0  0  0  0  0  0  0
   48.5576   62.7972   39.3870 O   0  0  0  0  0  0  0  0  0  0  0  0
   49.3525   61.6239   39.5704 C   0  0  0  0  0  0  0  0  0  0  0  0
   49.3095   60.7742   38.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
   49.8862   64.0910   40.8037 O   0  0  0  0  0  0  0  0  0  0  0  0
   50.4477   64.9732   39.8298 C   0  0  0  0  0  0  0  0  0  0  0  0
   51.8727   65.3477   40.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
   52.4738   66.2923   39.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
   53.8988   66.6667   39.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   54.4999   67.6113   38.5691 C   0  0  0  0  0  0  0  0  0  0  0  0
   55.9249   67.9858   38.9815 C   0  0  0  0  0  0  0  0  0  0  0  0
   56.5005   68.8902   37.9830 N   0  0  0  0  0  0  0  0  0  0  0  0
   49.6681   78.1356   37.9859 C   0  0  0  0  0  0  0  0  0  0  0  0
   50.9065   78.6689   37.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
   50.8343   76.6344   35.8150 C   0  0  0  0  0  0  0  0  0  0  0  0
   49.6760   76.2044   36.5331 O   0  0  0  0  0  0  0  0  0  0  0  0
   49.6568   76.6069   37.9041 C   0  0  0  0  0  0  0  0  0  0  0  0
   48.3918   76.0693   38.5762 C   0  0  0  0  0  0  0  0  0  0  0  0
   52.0063   76.1134   36.4451 O   0  0  0  0  0  0  0  0  0  0  0  0
   52.1629   74.7001   36.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
   53.4435   74.2553   37.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
   53.6112   72.7421   36.8612 C   0  0  0  0  0  0  0  0  0  0  0  0
   54.8917   72.2972   37.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
   55.0594   70.7840   37.4189 C   0  0  0  0  0  0  0  0  0  0  0  0
   56.3399   70.3392   38.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
   57.1777   68.3894   36.9309 C   0  0  0  0  0  0  0  0  0  0  0  0
   57.3110   67.1866   36.8104 O   0  0  0  0  0  0  0  0  0  0  0  0
   57.7557   69.2976   35.9284 C   0  0  0  0  0  0  0  0  0  0  0  0
   58.4240   68.8033   34.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
   52.1029   78.6026   35.1364 O   0  0  0  0  0  0  0  0  0  0  0  0
   52.0180   78.8141   33.8136 C   0  0  0  0  0  0  0  0  0  0  0  0
   50.9693   78.6387   33.2399 O   0  0  0  0  0  0  0  0  0  0  0  0
   53.2308   79.2702   33.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
   48.4376   74.6183   38.6038 O   0  0  0  0  0  0  0  0  0  0  0  0
   46.4740   74.6242   39.6174 O   0  0  0  0  0  0  0  0  0  0  0  0
   47.3947   73.9862   39.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.3722   72.4808   39.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
   49.7072   78.5480   39.3775 O   0  0  0  0  0  0  0  0  0  0  0  0
   47.4974   78.5579   39.3859 O   0  0  0  0  0  0  0  0  0  0  0  0
   48.5280   78.7339   39.9914 C   0  0  0  0  0  0  0  0  0  0  0  0
   48.4897   79.1622   41.4357 C   0  0  0  0  0  0  0  0  0  0  0  0
   50.8868   80.1207   37.2670 O   0  0  0  0  0  0  0  0  0  0  0  0
   53.0965   80.1021   37.2458 O   0  0  0  0  0  0  0  0  0  0  0  0
   52.0744   80.7463   37.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
   52.1328   82.2522   37.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
   48.1975   60.9530   43.1033 O   0  0  0  0  0  0  0  0  0  0  0  0
   49.4666   62.1096   44.4944 O   0  0  0  0  0  0  0  0  0  0  0  0
   48.6252   61.2566   44.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
   48.0559   60.5335   45.5322 C   0  0  0  0  0  0  0  0  0  0  0  0
   48.0076   63.8239   42.8833 O   0  0  0  0  0  0  0  0  0  0  0  0
   45.9985   64.5656   42.3382 O   0  0  0  0  0  0  0  0  0  0  0  0
   46.9391   64.6081   43.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.9125   65.5415   44.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
   49.6386   59.6499   40.9716 O   0  0  0  0  0  0  0  0  0  0  0  0
   48.3565   58.5137   39.5756 O   0  0  0  0  0  0  0  0  0  0  0  0
   49.3120   58.5257   40.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
   50.1372   57.2783   40.5001 C   0  0  0  0  0  0  0  0  0  0  0  0
   49.9418   61.4988   37.2109 O   0  0  0  0  0  0  0  0  0  0  0  0
   49.5146   59.7834   35.8849 O   0  0  0  0  0  0  0  0  0  0  0  0
   49.9874   60.8875   36.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
   50.6283   61.5781   34.8406 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  4  3  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  1  0
  7  8  1  0
  1  9  1  0
  2 10  1  0
  3 11  1  0
  4 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 20 21  1  0
 21 22  1  0
 23 22  1  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
 25 26  1  0
 23 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  2  0
 41 42  1  0
 40 41  2  0
 39 41  1  0
 26 39  1  0
 45 46  1  0
 44 45  2  0
 43 45  1  0
 20 43  1  0
 49 50  1  0
 48 49  2  0
 47 49  1  0
 21 47  1  0
 53 54  1  0
 52 53  2  0
 51 53  1  0
 22 51  1  0
 55 56  1  0
 56 57  1  0
 58 57  1  0
 58 59  1  0
 59 60  1  0
 60 55  1  0
 60 61  1  0
 58 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  2  0
 70 72  1  0
 72 73  2  0
 76 77  1  0
 75 76  2  0
 74 76  1  0
 61 74  1  0
 80 81  1  0
 79 80  2  0
 78 80  1  0
 55 78  1  0
 84 85  1  0
 83 84  2  0
 82 84  1  0
 57 82  1  0
 88 89  1  0
 87 88  2  0
 86 88  1  0
 56 86  1  0
 91 92  1  0
 92 93  1  0
 94 93  1  0
 94 95  1  0
 95 96  1  0
 96 91  1  0
 96 97  1  0
 94 98  1  0
 98 99  1  0
 99100  1  0
100101  1  0
101102  1  0
102103  1  0
103104  1  0
104105  1  0
106107  1  0
107 90  1  0
 90108  1  0
108109  1  0
109110  1  0
106110  1  0
110111  1  0
108112  1  0
112113  1  0
113114  1  0
114115  1  0
115116  1  0
116117  1  0
117118  1  0
105118  1  0
105119  1  0
119120  2  0
119121  1  0
121122  2  0
124126  1  0
124125  2  0
123124  1  0
 90123  1  0
129130  1  0
128129  2  0
127129  1  0
111127  1  0
133134  1  0
132133  2  0
131133  1  0
106131  1  0
137138  1  0
136137  2  0
135137  1  0
107135  1  0
141142  1  0
140141  2  0
139141  1  0
 92139  1  0
145146  1  0
144145  2  0
143145  1  0
 93143  1  0
149150  1  0
148149  2  0
147149  1  0
 91147  1  0
153154  1  0
152153  2  0
151153  1  0
 97151  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  39  40  41  42
M  SBL   1  1  42
M  SMT   1 OAc
M  SBV   1 42  -14.3501   10.6425
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  4  43  44  45  46
M  SBL   2  1  46
M  SMT   2 OAc
M  SBV   2 46  -15.7304    9.8456
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  4  47  48  49  50
M  SBL   3  1  50
M  SMT   3 OAc
M  SBV   3 50  -15.7585   10.0592
M  STY  1   4 SUP
M  SLB  1   4   4
M  SAL   4  4  51  52  53  54
M  SBL   4  1  54
M  SMT   4 OAc
M  SBV   4 54  -14.9335   11.0775
M  STY  1   5 SUP
M  SLB  1   5   5
M  SAL   5  4  74  75  76  77
M  SBL   5  1  77
M  SMT   5 OAc
M  SBV   5 77  -14.3501   10.6425
M  STY  1   6 SUP
M  SLB  1   6   6
M  SAL   6  4  78  79  80  81
M  SBL   6  1  81
M  SMT   6 OAc
M  SBV   6 81  -15.7304    9.8456
M  STY  1   7 SUP
M  SLB  1   7   7
M  SAL   7  4  82  83  84  85
M  SBL   7  1  85
M  SMT   7 OAc
M  SBV   7 85  -14.9335   11.0775
M  STY  1   8 SUP
M  SLB  1   8   8
M  SAL   8  4  86  87  88  89
M  SBL   8  1  89
M  SMT   8 OAc
M  SBV   8 89  -15.7585   10.0592
M  STY  1   9 SUP
M  SLB  1   9   9
M  SAL   9  4 123 124 125 126
M  SBL   9  1 127
M  SMT   9 AcO
M  SBV   9127  -14.9335   11.0990
M  STY  1  10 SUP
M  SLB  1  10  10
M  SAL  10  4 127 128 129 130
M  SBL  10  1 131
M  SMT  10 OAc
M  SBV  10131  -15.5169   10.6425
M  STY  1  11 SUP
M  SLB  1  11  11
M  SAL  11  4 131 132 133 134
M  SBL  11  1 135
M  SMT  11 OAc
M  SBV  11135  -14.1366    9.8456
M  STY  1  12 SUP
M  SLB  1  12  12
M  SAL  12  4 135 136 137 138
M  SBL  12  1 139
M  SMT  12 OAc
M  SBV  12139  -14.1085   10.0592
M  STY  1  13 SUP
M  SLB  1  13  13
M  SAL  13  4 139 140 141 142
M  SBL  13  1 143
M  SMT  13 OAc
M  SBV  13143  -15.7585   10.0592
M  STY  1  14 SUP
M  SLB  1  14  14
M  SAL  14  4 143 144 145 146
M  SBL  14  1 147
M  SMT  14 OAc
M  SBV  14147  -14.9335   11.0775
M  STY  1  15 SUP
M  SLB  1  15  15
M  SAL  15  4 147 148 149 150
M  SBL  15  1 151
M  SMT  15 OAc
M  SBV  15151  -15.7304    9.8456
M  STY  1  16 SUP
M  SLB  1  16  16
M  SAL  16  4 151 152 153 154
M  SBL  16  1 155
M  SMT  16 OAc
M  SBV  16155  -14.3501   10.6425
M  STY  1  17 GEN
M  SLB  1  17  17
M  SAL  17 15  56  55  57  58  59  62  65  78  66  82  64  67  63  86  74
M  SAL  17  2  60  61
M  SBL  17  1  68
M  SDI  17  4   -6.2041   -4.5928   -6.2041   -8.3417
M  SDI  17  4  -13.8163   -8.3417  -13.8163   -4.5928
M  SBT  1  17   1
M  END
>  <MOL_ID>
molbank-2021-M1255-s002-mod

>  <DOI>
10.3390/M1255

$$$$

File : molbank-2021-M1254-s002.mol

  8  8  0  0  0  0  0  0  0  0999 V2000
   -0.9471   -0.0898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1606   -0.8866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4686   -1.3360    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1725   -0.8168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230   -0.0898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3375    0.5945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0250    1.3360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1606    0.5382    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
M  END
>  <MOL_ID>
molbank-2021-M1254-s002

>  <DOI>
10.3390/M1254

$$$$

File : molbank-2021-M1254-s002-mod.mol

  8  8  0  0  0  0  0  0  0  0999 V2000
    0.7882    3.2777    0.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5153    3.5235    0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4283    2.0248    0.0192 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0126    1.0758    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0992    1.8657    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4664    1.3383   -0.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4111    2.1009   -0.0197 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7351   -0.3767   -0.0254 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
M  END
>  <MOL_ID>
molbank-2021-M1254-s002-mod

>  <DOI>
10.3390/M1254

$$$$

File : molbank-2021-M1253-s003.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 13 14 1 0 0
M  V30 BEGIN ATOM
M  V30 1 C -0.794170 0.313530 0.000000 0
M  V30 2 C -0.794170 -0.511470 0.000000 0
M  V30 3 N -0.079699 -0.923970 0.000000 0
M  V30 4 C 0.634772 -0.511470 0.000000 0
M  V30 5 N 0.634772 0.313530 0.000000 0
M  V30 6 C -0.079699 0.726030 0.000000 0
M  V30 7 C -1.578792 0.568469 0.000000 0
M  V30 8 N -2.063714 -0.098970 0.000000 0
M  V30 9 N -1.578792 -0.766408 0.000000 0
M  V30 10 O -0.079699 1.551030 0.000000 0
M  V30 11 C 1.349243 -0.923970 0.000000 0
M  V30 12 Cl 2.063714 -0.511470 0.000000 0
M  V30 13 C -1.833731 -1.551030 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 9 13
M  V30 2 2 1 2
M  V30 3 1 2 3
M  V30 4 2 3 4
M  V30 5 1 4 5
M  V30 6 1 5 6
M  V30 7 1 6 1
M  V30 8 1 1 7
M  V30 9 2 7 8
M  V30 10 1 8 9
M  V30 11 1 9 2
M  V30 12 2 6 10
M  V30 13 1 4 11
M  V30 14 1 11 12
M  V30 END BOND
M  V30 BEGIN SGROUP
M  V30 1 SUP 1 ATOMS=(1 13) XBONDS=(1 1) LABEL="^Me" CSTATE=(4 1 0.254939 -
M  V30 0.784622 0)
M  V30 END SGROUP
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2021-M1253-s003

>  <DOI>
10.3390/M1253

$$$$

File : molbank-2021-M1253-s003-mod.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 13 14 1 0 0
M  V30 BEGIN ATOM
M  V30 1 C -0.794170 0.313530 0.000000 0
M  V30 2 C -0.794170 -0.511470 0.000000 0
M  V30 3 N -0.079699 -0.923970 0.000000 0
M  V30 4 C 0.634772 -0.511470 0.000000 0
M  V30 5 N 0.634772 0.313530 0.000000 0
M  V30 6 C -0.079699 0.726030 0.000000 0
M  V30 7 C -1.578792 0.568469 0.000000 0
M  V30 8 N -2.063714 -0.098970 0.000000 0
M  V30 9 N -1.578792 -0.766408 0.000000 0
M  V30 10 O -0.079699 1.551030 0.000000 0
M  V30 11 C 1.349243 -0.923970 0.000000 0
M  V30 12 Cl 2.063714 -0.511470 0.000000 0
M  V30 13 C -1.833731 -1.551030 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 9 13
M  V30 2 2 1 2
M  V30 3 1 2 3
M  V30 4 2 3 4
M  V30 5 1 4 5
M  V30 6 1 5 6
M  V30 7 1 6 1
M  V30 8 1 1 7
M  V30 9 2 7 8
M  V30 10 1 8 9
M  V30 11 1 9 2
M  V30 12 2 6 10
M  V30 13 1 4 11
M  V30 14 1 11 12
M  V30 END BOND
M  V30 BEGIN SGROUP
M  V30 1 SUP 1 ATOMS=(1 13) XBONDS=(1 1) LABEL="^Me" CSTATE=(4 1 0.254939 -
M  V30 0.784622 0)
M  V30 END SGROUP
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2021-M1253-s003-mod

>  <DOI>
10.3390/M1253

$$$$

File : molbank-2021-M1253-s002.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 13 14 1 0 0
M  V30 BEGIN ATOM
M  V30 1 C -0.794170 0.313530 0.000000 0
M  V30 2 C -0.794170 -0.511470 0.000000 0
M  V30 3 N -0.079699 -0.923970 0.000000 0
M  V30 4 C 0.634772 -0.511470 0.000000 0
M  V30 5 N 0.634772 0.313530 0.000000 0
M  V30 6 C -0.079699 0.726030 0.000000 0
M  V30 7 C -1.578792 0.568469 0.000000 0
M  V30 8 N -2.063714 -0.098970 0.000000 0
M  V30 9 N -1.578792 -0.766408 0.000000 0
M  V30 10 Cl -0.079699 1.551030 0.000000 0
M  V30 11 C 1.349243 -0.923970 0.000000 0
M  V30 12 Cl 2.063714 -0.511470 0.000000 0
M  V30 13 C -1.833731 -1.551030 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 9 13
M  V30 2 2 1 2
M  V30 3 1 2 3
M  V30 4 2 3 4
M  V30 5 1 4 5
M  V30 6 2 5 6
M  V30 7 1 6 1
M  V30 8 1 1 7
M  V30 9 2 7 8
M  V30 10 1 8 9
M  V30 11 1 9 2
M  V30 12 1 6 10
M  V30 13 1 4 11
M  V30 14 1 11 12
M  V30 END BOND
M  V30 BEGIN SGROUP
M  V30 1 SUP 1 ATOMS=(1 13) XBONDS=(1 1) LABEL="^Me" CSTATE=(4 1 0.254939 -
M  V30 0.784622 0)
M  V30 END SGROUP
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2021-M1253-s002

>  <DOI>
10.3390/M1253

$$$$

File : molbank-2021-M1253-s002-mod.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 13 14 1 0 0
M  V30 BEGIN ATOM
M  V30 1 C -0.794170 0.313530 0.000000 0
M  V30 2 C -0.794170 -0.511470 0.000000 0
M  V30 3 N -0.079699 -0.923970 0.000000 0
M  V30 4 C 0.634772 -0.511470 0.000000 0
M  V30 5 N 0.634772 0.313530 0.000000 0
M  V30 6 C -0.079699 0.726030 0.000000 0
M  V30 7 C -1.578792 0.568469 0.000000 0
M  V30 8 N -2.063714 -0.098970 0.000000 0
M  V30 9 N -1.578792 -0.766408 0.000000 0
M  V30 10 Cl -0.079699 1.551030 0.000000 0
M  V30 11 C 1.349243 -0.923970 0.000000 0
M  V30 12 Cl 2.063714 -0.511470 0.000000 0
M  V30 13 C -1.833731 -1.551030 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 9 13
M  V30 2 2 1 2
M  V30 3 1 2 3
M  V30 4 2 3 4
M  V30 5 1 4 5
M  V30 6 2 5 6
M  V30 7 1 6 1
M  V30 8 1 1 7
M  V30 9 2 7 8
M  V30 10 1 8 9
M  V30 11 1 9 2
M  V30 12 1 6 10
M  V30 13 1 4 11
M  V30 14 1 11 12
M  V30 END BOND
M  V30 BEGIN SGROUP
M  V30 1 SUP 1 ATOMS=(1 13) XBONDS=(1 1) LABEL="^Me" CSTATE=(4 1 0.254939 -
M  V30 0.784622 0)
M  V30 END SGROUP
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2021-M1253-s002-mod

>  <DOI>
10.3390/M1253

$$$$

File : molbank-2021-M1252-s002.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C -0.714471 -1.026238 0.000000 0
M  V30 2 C -0.714471 -1.851238 0.000000 0
M  V30 3 C 0.000000 -2.263738 0.000000 0
M  V30 4 C 0.714471 -1.851238 0.000000 0
M  V30 5 C 0.714471 -1.026238 0.000000 0
M  V30 6 C 0.000000 -0.613738 0.000000 0
M  V30 7 O -1.426462 -0.615170 0.000000 0
M  V30 8 C -2.138452 -1.026238 0.000000 0
M  V30 9 O 1.426462 -0.615170 0.000000 0
M  V30 10 C 2.138452 -1.026237 0.000000 0
M  V30 11 C 0.000000 -3.085873 0.000000 0
M  V30 12 O 0.711991 -3.496941 0.000000 0
M  V30 13 O 0.000000 0.208398 0.000000 0
M  V30 14 C 0.711991 0.619466 0.000000 0
M  V30 15 C 0.711991 1.441602 0.000000 0
M  V30 16 C 0.711991 2.263737 0.000000 0
M  V30 17 C 0.711991 3.085873 0.000000 0
M  V30 18 Cl 1.423981 3.496941 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 2 3 4
M  V30 4 1 4 5
M  V30 5 2 5 6
M  V30 6 1 6 1
M  V30 7 1 1 7
M  V30 8 1 7 8
M  V30 9 1 5 9
M  V30 10 1 9 10
M  V30 11 1 3 11
M  V30 12 2 11 12
M  V30 13 1 6 13
M  V30 14 1 13 14
M  V30 15 1 14 15
M  V30 16 3 15 16
M  V30 17 1 16 17
M  V30 18 1 17 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2021-M1252-s002

>  <DOI>
10.3390/M1252

$$$$

File : molbank-2021-M1252-s002-mod.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C  1.208387 -0.676548 -0.013112 0
M  V30 2 C  0.002075 -0.004068 0.002017 0
M  V30 3 C  -0.016911 1.395880 0.009717 0
M  V30 4 C  1.187992 2.108916 0.002041 0
M  V30 5 C  2.390398 1.429488 -0.013550 0
M  V30 6 C  2.405300 0.036403 -0.020712 0
M  V30 7 O  1.227819 -2.036405 -0.021052 0
M  V30 8 C  -0.035974 -2.703341 -0.013027 0
M  V30 9 O  3.561319 2.121254 -0.021014 0
M  V30 10 C  3.472309 3.547457 -0.012992 0
M  V30 11 C  -1.297597 2.114668 0.019703 0
M  V30 12 O  -2.340613 1.495459 0.021288 0
M  V30 13 O  3.589805 -0.628403 -0.035592 0
M  V30 14 C  4.143354 -0.939068 -1.315870 0
M  V30 15 C  5.417696 -1.654297 -1.138999 0
M  V30 16 C  6.434053 -2.224731 -0.997935 0
M  V30 17 C  7.708395 -2.939960 -0.821064 0
M  V30 18 Cl 8.406819 -3.331933 -2.436419 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 6 1 6 1
M  V30 7 1 1 7
M  V30 2 1 2 3
M  V30 3 2 3 4
M  V30 11 1 3 11
M  V30 4 1 4 5
M  V30 5 2 5 6
M  V30 9 1 5 9
M  V30 13 1 6 13
M  V30 8 1 7 8
M  V30 10 1 9 10
M  V30 12 2 11 12
M  V30 14 1 13 14
M  V30 15 1 14 15
M  V30 16 3 15 16
M  V30 17 1 16 17
M  V30 18 1 17 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2021-M1252-s002-mod

>  <DOI>
10.3390/M1252

$$$$

File : molbank-2021-M1251-s002.mol

454460  0  0  0  0  0  0  0  0999 V2000
   -6.0995   13.9035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1784   13.8736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4905   13.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1784   12.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5631   12.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2511   13.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5631   13.8736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2393   13.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5826   13.8736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5514   12.8127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4311   13.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3573   13.9048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9442   13.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1204   13.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7073   12.4811    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -4.4200   12.0680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8466   12.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1339   12.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2942   11.7684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0569   11.0574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4704   11.7701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9946   12.8942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5676   12.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2803   12.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1931   10.4712    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2721   10.4413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5841    9.9108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2721    9.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6567    9.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3447    9.9108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6567   10.4413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3329    9.9108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6762   10.4413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5247    9.9108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4509   10.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0378    9.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2140    9.7615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8009    9.0488    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -4.5136    8.6357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9402    8.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2275    9.0463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3878    8.3361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1505    7.6251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5640    8.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0882    9.4619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6612    9.4644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3739    9.0513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6450    9.3804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2389    8.6635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2243    6.9141    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3033    6.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6153    6.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3033    5.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6879    5.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3759    6.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6879    6.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3642    6.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7074    6.8842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5559    6.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6762    5.8233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2701    5.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4821    6.9154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0690    6.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2452    6.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8321    5.4917    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -4.5448    5.0786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9714    5.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2587    5.4892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4190    4.7790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1817    4.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5952    4.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1194    5.9048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6924    5.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4051    5.4942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8811    3.7938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9600    3.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2721    3.2334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9600    2.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3447    2.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0327    3.2334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3447    3.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0209    3.2334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3642    3.7639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2127    3.2334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1389    3.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7258    3.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9020    3.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4889    2.3714    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -4.2016    1.9583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6281    1.9554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9155    2.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0758    1.6587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8385    0.9477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2520    1.6604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7762    2.7845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3492    2.7870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0619    2.3739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3329    2.7030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7251    0.0495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8040    0.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1160   -0.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8040   -1.0463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1887   -1.0463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8767   -0.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1887    0.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0567   -0.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0848    0.5500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9829    0.0508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5697   -0.6619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7460   -0.6603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3329   -1.3729    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -4.0455   -1.7860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4721   -1.7890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7595   -1.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9197   -2.0856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6825   -2.7966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0960   -2.0839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6202   -0.9598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1932   -0.9573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9059   -1.3704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8025   -0.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6263   -0.5109    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9123   -3.7884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9912   -3.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3033   -4.3488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9912   -4.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3759   -4.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0639   -4.3488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3759   -3.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2439   -4.3488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2721   -3.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1701   -3.7872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7570   -4.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9332   -4.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5201   -5.2109    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -4.2328   -5.6240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6593   -5.6269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9467   -5.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1070   -5.9235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8697   -6.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2832   -5.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8074   -4.7977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3804   -4.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0931   -5.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9897   -4.3488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4016   -5.0623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4016   -3.6353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2253   -3.6353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9762   -7.4392    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0551   -7.4691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3672   -7.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0551   -8.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4398   -8.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1278   -7.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4398   -7.4691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3078   -7.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3360   -6.9387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0536   -7.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4655   -8.7131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4655   -7.2860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2893   -7.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2340   -7.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8209   -8.1506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9971   -8.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5840   -8.8616    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -3.2967   -9.2747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7233   -9.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0106   -8.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1709   -9.5742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9336  -10.2853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3471   -9.5726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8713   -8.4485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4443   -8.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1570   -8.8591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2258  -10.4346    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3048  -10.4646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6168  -10.9950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3048  -11.5305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6895  -11.5305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3774  -10.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6895  -10.4646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5574  -10.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4836  -10.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0705  -11.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2467  -11.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8336  -11.8570    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5463  -12.2702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9729  -12.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2602  -11.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4205  -12.5697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1832  -13.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5967  -12.5680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1210  -11.4439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6939  -11.4414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4066  -11.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7606   14.5588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6816   14.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3696   13.9984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6816   13.4629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2969   13.4629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6090   13.9984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2969   14.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4290   13.9984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6831   13.9984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3753   14.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2401   14.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5475   13.9984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2401   13.4654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3753   13.4654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5028   14.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9159   13.8474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7396   13.8490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1528   13.1364    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    5.4401   12.7232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135   12.7203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7262   13.1339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5659   12.4237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8032   11.7127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3896   12.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8654   13.5495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2924   13.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5798   13.1389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6669   11.0953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5880   11.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760   10.5349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5880    9.9994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2033    9.9994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5154   10.5349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2033   11.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3354   10.5349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1641   11.4893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6303   11.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7239   10.6252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0662   11.3682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3470   10.9551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1960   10.3913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3682   10.2399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4092   11.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8223   10.3839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6460   10.3855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0592    9.6729    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    5.3465    9.2597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9199    9.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6326    9.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4723    8.9602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7096    8.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2960    8.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7718   10.0860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1988   10.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4862    9.6753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9166    8.5055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8376    8.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5256    7.9451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8376    7.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4530    7.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7650    7.9451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4530    8.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5850    7.9451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8391    7.9451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4023    8.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2667    8.2650    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2667    7.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4023    7.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6588    8.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0719    7.7940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8957    7.7957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3088    7.0830    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    5.5961    6.6699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1695    6.6670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8822    7.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7219    6.3704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9592    5.6593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5457    6.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0214    7.4961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4485    7.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7358    7.0855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1662    5.8220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0873    5.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7752    5.2616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0873    4.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7026    4.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0146    5.2616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7026    5.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8346    5.2616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0888    5.2616    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6519    5.8233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0171    5.5815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0171    4.8701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6519    4.6725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9084    5.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3215    5.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1453    5.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5584    4.3996    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    5.8457    3.9865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4191    3.9836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1318    4.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9715    3.6869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2088    2.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7953    3.6886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2711    4.8127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6981    4.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9854    4.4021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0414    3.0138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9624    2.9838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6504    2.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9624    1.9179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5778    1.9179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8898    2.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5778    2.9838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7098    2.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6192    3.4831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0151    3.4356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7547    2.8885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0979    2.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7836    3.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1967    2.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0205    2.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4336    1.5913    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    5.7209    1.1782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2943    1.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0070    1.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8467    0.8787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0840    0.1677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6705    0.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1463    2.0045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5733    2.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8606    1.5938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5234   -0.2933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2114   -0.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5234   -1.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1391   -1.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4512   -0.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1391   -0.2933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4625   -0.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2712   -0.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6028   -0.2634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4265   -0.2721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8463    0.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6701    0.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0898    1.1366    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    8.7988    0.7168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2253    0.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5164    1.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5096    1.8451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7527    2.5453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3334    1.8364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3809    1.5560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9539    1.5718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6628    1.1520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1193   -0.2933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4946    0.4402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0469    1.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4222    1.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9745    2.5570    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    3.0046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3162    4.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6248    3.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5273    3.2488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4549    4.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9025    3.9819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2831    2.1093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6332    0.8391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3247    1.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1662   -2.9772    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0873   -3.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7752   -3.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0873   -4.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7026   -4.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0146   -3.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7026   -3.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8346   -3.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9084   -2.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3215   -3.6886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1453   -3.6869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5584   -4.3996    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    5.8457   -4.8127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4191   -4.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1318   -4.4021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9715   -5.1123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2088   -5.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7953   -5.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2711   -3.9865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6981   -3.9840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9854   -4.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8064   -2.4767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4212   -1.7486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3846   -6.0662    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3057   -6.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9936   -6.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3057   -7.1621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -7.1621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2330   -6.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -6.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0530   -6.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1918   -5.6269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6037   -4.9134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1268   -6.0650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5399   -6.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3637   -6.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7768   -7.4887    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    6.0641   -7.9018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6376   -7.9047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3502   -7.4912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1899   -8.2013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4272   -8.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0137   -8.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4895   -7.0755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9165   -7.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2038   -7.4862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5718   -8.9369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4929   -8.9668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1809   -9.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4929  -10.0327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1082  -10.0327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4202   -9.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1082   -8.9668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2402   -9.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4944   -9.4973    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.0825   -8.7838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0825  -10.2108    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.3140   -8.9356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7272   -9.6483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5509   -9.6466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9640  -10.3593    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    6.2514  -10.7724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8248  -10.7753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5374  -10.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3772  -11.0720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6145  -11.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2009  -11.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6767   -9.9462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1037   -9.9437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3910  -10.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1038  -11.7139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0249  -11.7439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7128  -12.2743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0249  -12.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6402  -12.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9522  -12.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6402  -11.7439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7722  -12.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8460  -11.7127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2591  -12.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0829  -12.4237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4960  -13.1364    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    5.7833  -13.5495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3567  -13.5524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0694  -13.1389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9091  -13.8490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1464  -14.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7329  -13.8474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2087  -12.7232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6357  -12.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9230  -13.1339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  3  8  1  0
  8  9  2  0
  8 10  1  0
  6 11  1  0
 11  1  2  0
 23 24  1  0
 22 24  1  0
 20 21  1  0
 19 21  1  0
 17 18  1  0
 16 18  1  0
 15 16  1  0
 15 19  1  0
 15 22  1  0
 14 15  1  0
 13 14  1  0
 12 13  1  0
  1 12  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 27 32  1  0
 32 33  2  0
 30 34  1  0
 34 25  2  0
 46 47  1  0
 45 47  1  0
 43 44  1  0
 42 44  1  0
 40 41  1  0
 39 41  1  0
 38 39  1  0
 38 42  1  0
 38 45  1  0
 37 38  1  0
 36 37  1  0
 35 36  1  0
 25 35  1  0
 48 49  1  0
 32 48  1  0
 51 52  2  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  2  0
 56 51  1  0
 52 57  1  0
 57 58  2  0
 55 59  1  0
 59 50  2  0
 60 61  1  0
 57 60  1  0
 73 74  1  0
 72 74  1  0
 70 71  1  0
 69 71  1  0
 67 68  1  0
 66 68  1  0
 65 66  1  0
 65 69  1  0
 65 72  1  0
 64 65  1  0
 63 64  1  0
 62 63  1  0
 50 62  1  0
 76 77  2  0
 77 78  1  0
 78 79  2  0
 79 80  1  0
 80 81  2  0
 81 76  1  0
 77 82  1  0
 82 83  2  0
 80 84  1  0
 84 75  2  0
 96 97  1  0
 95 97  1  0
 93 94  1  0
 92 94  1  0
 90 91  1  0
 89 91  1  0
 88 89  1  0
 88 92  1  0
 88 95  1  0
 87 88  1  0
 86 87  1  0
 85 86  1  0
 75 85  1  0
 82 98  1  0
100101  2  0
101102  1  0
102103  2  0
103104  1  0
104105  2  0
105100  1  0
104106  1  0
106 99  2  0
100107  1  0
119120  1  0
118120  1  0
116117  1  0
115117  1  0
113114  1  0
112114  1  0
111112  1  0
111115  1  0
111118  1  0
110111  1  0
109110  1  0
108109  1  0
 99108  1  0
121122  3  0
101121  1  0
124125  2  0
125126  1  0
126127  2  0
127128  1  0
128129  2  0
129124  1  0
128130  1  0
130123  2  0
124131  1  0
143144  1  0
142144  1  0
140141  1  0
139141  1  0
137138  1  0
136138  1  0
135136  1  0
135139  1  0
135142  1  0
134135  1  0
133134  1  0
132133  1  0
123132  1  0
147148  1  0
145146  2  0
145147  1  0
125145  1  0
150151  2  0
151152  1  0
152153  2  0
153154  1  0
154155  2  0
155150  1  0
154156  1  0
156149  2  0
150157  1  0
160161  1  0
158159  2  0
158160  1  0
151158  1  0
173174  1  0
172174  1  0
170171  1  0
169171  1  0
167168  1  0
166168  1  0
165166  1  0
165169  1  0
165172  1  0
164165  1  0
163164  1  0
162163  1  0
149162  1  0
176177  2  0
177178  1  0
178179  2  0
179180  1  0
180181  2  0
181176  1  0
180182  1  0
182175  2  0
194195  1  0
193195  1  0
191192  1  0
190192  1  0
188189  1  0
187189  1  0
186187  1  0
186190  1  0
186193  1  0
185186  1  0
184185  1  0
183184  1  0
175183  1  0
197198  2  0
198199  1  0
199200  2  0
200201  1  0
201202  2  0
202197  1  0
201203  1  0
203196  2  0
198204  1  0
204205  2  0
205206  1  0
206207  2  0
207208  1  0
208209  2  0
209204  1  0
221222  1  0
220222  1  0
218219  1  0
217219  1  0
215216  1  0
214216  1  0
213214  1  0
213217  1  0
213220  1  0
212213  1  0
211212  1  0
210211  1  0
196210  1  0
224225  2  0
225226  1  0
226227  2  0
227228  1  0
228229  2  0
229224  1  0
228230  1  0
230223  2  0
224231  1  0
231232  1  0
232233  1  0
233225  1  0
232234  2  0
234235  1  0
235236  2  0
236237  1  0
237233  2  0
249250  1  0
248250  1  0
246247  1  0
245247  1  0
243244  1  0
242244  1  0
241242  1  0
241245  1  0
241248  1  0
240241  1  0
239240  1  0
238239  1  0
223238  1  0
252253  2  0
253254  1  0
254255  2  0
255256  1  0
256257  2  0
257252  1  0
256258  1  0
258251  2  0
253259  1  0
259260  1  0
260261  2  0
261262  1  0
262263  2  0
263259  1  0
275276  1  0
274276  1  0
272273  1  0
271273  1  0
269270  1  0
268270  1  0
267268  1  0
267271  1  0
267274  1  0
266267  1  0
265266  1  0
264265  1  0
251264  1  0
278279  2  0
279280  1  0
280281  2  0
281282  1  0
282283  2  0
283278  1  0
282284  1  0
284277  2  0
279285  1  0
285286  1  0
286287  2  0
287288  1  0
288289  2  0
289285  1  0
301302  1  0
300302  1  0
298299  1  0
297299  1  0
295296  1  0
294296  1  0
293294  1  0
293297  1  0
293300  1  0
292293  1  0
291292  1  0
290291  1  0
277290  1  0
304305  2  0
305306  1  0
306307  2  0
307308  1  0
308309  2  0
309304  1  0
308310  1  0
310303  2  0
304311  1  0
311312  2  0
312313  1  0
313314  2  0
314305  1  0
326327  1  0
325327  1  0
323324  1  0
322324  1  0
320321  1  0
319321  1  0
318319  1  0
318322  1  0
318325  1  0
317318  1  0
316317  1  0
315316  1  0
303315  1  0
328329  2  0
329330  1  0
330331  2  0
331332  1  0
332333  2  0
333328  1  0
329334  1  0
332335  1  0
348349  1  0
347349  1  0
345346  1  0
344346  1  0
342343  1  0
341343  1  0
340341  1  0
340344  1  0
340347  1  0
339340  1  0
338339  1  0
337338  1  0
336337  1  0
335336  2  0
362363  1  0
361363  1  0
359360  1  0
358360  1  0
356357  1  0
355357  1  0
354355  1  0
354358  1  0
354361  1  0
353354  1  0
352353  1  0
351352  1  0
350351  1  0
334350  2  0
365366  2  0
366367  1  0
367368  2  0
368369  1  0
369370  2  0
370365  1  0
369371  1  0
371364  2  0
383384  1  0
382384  1  0
380381  1  0
379381  1  0
377378  1  0
376378  1  0
375376  1  0
375379  1  0
375382  1  0
374375  1  0
373374  1  0
372373  1  0
364372  1  0
385386  3  0
365385  1  0
388389  2  0
389390  1  0
390391  2  0
391392  1  0
392393  2  0
393388  1  0
392394  1  0
394387  2  0
395396  3  0
393395  1  0
408409  1  0
407409  1  0
405406  1  0
404406  1  0
402403  1  0
401403  1  0
400401  1  0
400404  1  0
400407  1  0
399400  1  0
398399  1  0
397398  1  0
387397  1  0
411412  2  0
412413  1  0
413414  2  0
414415  1  0
415416  2  0
416411  1  0
415417  1  0
417410  2  0
418419  2  0
418420  1  0
412418  1  0
432433  1  0
431433  1  0
429430  1  0
428430  1  0
426427  1  0
425427  1  0
424425  1  0
424428  1  0
424431  1  0
423424  1  0
422423  1  0
421422  1  0
410421  1  0
435436  2  0
436437  1  0
437438  2  0
438439  1  0
439440  2  0
440435  1  0
439441  1  0
441434  2  0
453454  1  0
452454  1  0
450451  1  0
449451  1  0
447448  1  0
446448  1  0
445446  1  0
445449  1  0
445452  1  0
444445  1  0
443444  1  0
442443  1  0
434442  1  0
M  CHG  2 418   1 420  -1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1 13  12  13  14  15  16  17  18  19  20  21  22  23  24
M  SBL   1  1  24
M  SMT   1 (CH2)3Si(OEt)3
M  SBV   1 24  -11.5550   15.8094
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2 13  35  36  37  38  39  40  41  42  43  44  45  46  47
M  SBL   2  1  47
M  SMT   2 (CH2)3Si(OEt)3
M  SBV   2 47  -11.5550   15.8094
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  2  48  49
M  SBL   3  1  49
M  SMT   3 OMe
M  SBV   3 49  -12.6092   15.2777
M  STY  1   4 SUP
M  SLB  1   4   4
M  SAL   4  2  60  61
M  SBL   4  1  61
M  SMT   4 NHMe
M  SBV   4 61  -12.6092   15.2777
M  STY  1   5 SUP
M  SLB  1   5   5
M  SAL   5 13  62  63  64  65  66  67  68  69  70  71  72  73  74
M  SBL   5  1  74
M  SMT   5 (CH2)3Si(OEt)3
M  SBV   5 74  -11.5550   15.8094
M  STY  1   6 SUP
M  SLB  1   6   6
M  SAL   6 13  85  86  87  88  89  90  91  92  93  94  95  96  97
M  SBL   6  1  97
M  SMT   6 (CH2)3Si(OEt)3
M  SBV   6 97  -11.5550   15.8094
M  STY  1   7 SUP
M  SLB  1   7   7
M  SAL   7  1  98
M  SBL   7  1  98
M  SMT   7 Me
M  SBV   7 98  -12.6092   15.2777
M  STY  1   8 SUP
M  SLB  1   8   8
M  SAL   8 13 108 109 110 111 112 113 114 115 116 117 118 119 120
M  SBL   8  1 120
M  SMT   8 (CH2)3Si(OEt)3
M  SBV   8120  -11.5550   15.8094
M  STY  1   9 SUP
M  SLB  1   9   9
M  SAL   9  2 121 122
M  SBL   9  1 122
M  SMT   9 CN
M  SBV   9122  -12.9837   15.8081
M  STY  1  10 SUP
M  SLB  1  10  10
M  SAL  10 13 132 133 134 135 136 137 138 139 140 141 142 143 144
M  SBL  10  1 144
M  SMT  10 (CH2)3Si(OEt)3
M  SBV  10144  -11.5550   15.8094
M  STY  1  11 SUP
M  SLB  1  11  11
M  SAL  11  4 145 146 147 148
M  SBL  11  1 148
M  SMT  11 CO2Me
M  SBV  11148  -12.9837   15.8081
M  STY  1  12 SUP
M  SLB  1  12  12
M  SAL  12  1 157
M  SBL  12  1 157
M  SMT  12 Me
M  SBV  12157  -12.5780   16.3386
M  STY  1  13 SUP
M  SLB  1  13  13
M  SAL  13  4 158 159 160 161
M  SBL  13  1 161
M  SMT  13 CO2Me
M  SBV  13161  -12.9837   15.8081
M  STY  1  14 SUP
M  SLB  1  14  14
M  SAL  14 13 162 163 164 165 166 167 168 169 170 171 172 173 174
M  SBL  14  1 174
M  SMT  14 (CH2)3Si(OEt)3
M  SBV  14174  -11.5550   15.8094
M  STY  1  15 SUP
M  SLB  1  15  15
M  SAL  15 13 183 184 185 186 187 188 189 190 191 192 193 194 195
M  SBL  15  1 195
M  SMT  15 (CH2)3Si(OEt)3
M  SBV  15195  -11.5550   15.8094
M  STY  1  16 SUP
M  SLB  1  16  16
M  SAL  16 13 210 211 212 213 214 215 216 217 218 219 220 221 222
M  SBL  16  1 223
M  SMT  16 (CH2)3Si(OEt)3
M  SBV  16223  -11.5550   15.8094
M  STY  1  17 SUP
M  SLB  1  17  17
M  SAL  17 13 238 239 240 241 242 243 244 245 246 247 248 249 250
M  SBL  17  1 253
M  SMT  17 (CH2)3Si(OEt)3
M  SBV  17253  -11.5550   15.8094
M  STY  1  18 SUP
M  SLB  1  18  18
M  SAL  18 13 264 265 266 267 268 269 270 271 272 273 274 275 276
M  SBL  18  1 280
M  SMT  18 (CH2)3Si(OEt)3
M  SBV  18280  -11.5550   15.8094
M  STY  1  19 SUP
M  SLB  1  19  19
M  SAL  19 13 290 291 292 293 294 295 296 297 298 299 300 301 302
M  SBL  19  1 307
M  SMT  19 (CH2)3Si(OEt)3
M  SBV  19307  -11.5550   15.8094
M  STY  1  20 SUP
M  SLB  1  20  20
M  SAL  20 13 315 316 317 318 319 320 321 322 323 324 325 326 327
M  SBL  20  1 333
M  SMT  20 (CH2)3Si(OEt)3
M  SBV  20333  -11.5550   15.8094
M  STY  1  21 SUP
M  SLB  1  21  21
M  SAL  21 14 336 337 338 339 340 341 342 343 344 345 346 347 348 349
M  SBL  21  1 355
M  SMT  21 N(CH2)3Si(OEt)3
M  SBV  21355  -11.9656   16.3685
M  STY  1  22 SUP
M  SLB  1  22  22
M  SAL  22 14 350 351 352 353 354 355 356 357 358 359 360 361 362 363
M  SBL  22  1 369
M  SMT  22 N(H2C)3Si(OEt)3
M  SBV  22369  -12.6404   16.3386
M  STY  1  23 SUP
M  SLB  1  23  23
M  SAL  23 13 372 373 374 375 376 377 378 379 380 381 382 383 384
M  SBL  23  1 390
M  SMT  23 (CH2)3Si(OEt)3
M  SBV  23390  -11.5550   15.8094
M  STY  1  24 SUP
M  SLB  1  24  24
M  SAL  24  2 385 386
M  SBL  24  1 392
M  SMT  24 CN
M  SBV  24392  -12.5780   16.3386
M  STY  1  25 SUP
M  SLB  1  25  25
M  SAL  25  2 395 396
M  SBL  25  1 402
M  SMT  25 CN
M  SBV  25402  -12.0264   16.2774
M  STY  1  26 SUP
M  SLB  1  26  26
M  SAL  26 13 397 398 399 400 401 402 403 404 405 406 407 408 409
M  SBL  26  1 415
M  SMT  26 (CH2)3Si(OEt)3
M  SBV  26415  -11.5550   15.8094
M  STY  1  27 SUP
M  SLB  1  27  27
M  SAL  27  3 418 419 420
M  SBL  27  1 426
M  SMT  27 NO2
M  SBV  27426  -12.9837   15.8081
M  STY  1  28 SUP
M  SLB  1  28  28
M  SAL  28 13 421 422 423 424 425 426 427 428 429 430 431 432 433
M  SBL  28  1 439
M  SMT  28 (CH2)3Si(OEt)3
M  SBV  28439  -11.5550   15.8094
M  STY  1  29 SUP
M  SLB  1  29  29
M  SAL  29 13 442 443 444 445 446 447 448 449 450 451 452 453 454
M  SBL  29  1 460
M  SMT  29 (CH2)3Si(OEt)3
M  SBV  29460  -11.5550   15.8094
M  END
>  <MOL_ID>
molbank-2021-M1251-s002

>  <DOI>
10.3390/M1251

$$$$

File : molbank-2021-M1251-s002-mod.mol

454460  0  0  0  0  0  0  0  0999 V2000
    2.2743    4.2258    0.0035 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4203    0.0284   -0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2205   -0.6858   -0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0166    1.3731    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1834    2.0877    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4021    1.4055   -0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2403   -2.1647   -0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1959   -2.7865   -0.0157 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4163   -2.8229   -0.0367 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1637    3.5646    0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2547    5.6906    0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8702    6.2013    1.3164 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8497    7.7312    1.3253 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5992    8.3530    2.9136 Si  0  0  0  0  0  0  0  0  0  0  0  0
    5.1394    7.8292    3.0296 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3974    7.7206    2.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9845    8.2684    1.9643 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5774    9.9838    2.9231 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0603   12.0906    4.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1328   10.5656    4.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7368    7.7904    4.1785 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6580    7.6117    5.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3660    8.1938    4.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6878   25.5889   10.4466 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8350   21.3917   10.4228 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6350   20.6769   10.4304 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4161   21.3587   10.4461 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3974   22.7358   10.4537 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5974   23.4505   10.4461 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8164   22.7687   10.4308 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6551   19.1991   10.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6116   18.5776   10.4275 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5774   24.9275   10.4537 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6680   27.0537   10.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2828   27.5654   11.7584 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2621   29.0953   11.7663 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0107   29.7183   13.3544 Si  0  0  0  0  0  0  0  0  0  0  0  0
   15.1480   29.1563   14.6194 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0687   28.9781   15.8381 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7770   29.5595   14.6129 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5510   29.1949   13.4714 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8094   29.0862   12.6180 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3965   29.6335   12.4062 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9886   31.3491   13.3628 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4706   33.4568   14.4426 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5434   31.9318   14.5438 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8307   18.5415   10.4061 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7743   17.0906   10.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1003   46.9703   20.8848 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.2463   42.7729   20.8609 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0465   42.0587   20.8690 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8281   42.7404   20.8843 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8094   44.1176   20.8919 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0094   44.8322   20.8843 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2281   44.1500   20.8685 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0663   40.5798   20.8609 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0219   39.9580   20.8675 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.9897   46.3091   20.8919 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2423   39.9216   20.8461 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.2619   38.4568   20.8381 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0807   48.4352   20.8924 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6957   48.9467   22.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6752   50.4766   22.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4240   51.0994   23.7927 Si  0  0  0  0  0  0  0  0  0  0  0  0
   28.4022   52.7303   23.8011 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.8847   54.8378   24.8809 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9571   53.3129   24.9821 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5612   50.5376   25.0576 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.4818   50.3598   26.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1903   50.9410   25.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9642   50.5757   23.9097 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.2226   50.4666   23.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8097   51.0142   22.8444 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.5109   66.9577   31.4316 N   0  0  0  0  0  0  0  0  0  0  0  0
   39.6636   62.7615   31.4138 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.4627   62.0441   31.4122 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.2414   62.7264   31.4166 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.2226   64.1029   31.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.4225   64.8184   31.4240 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.6426   64.1379   31.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.4840   60.5719   31.4065 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.4479   59.9502   31.5065 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.4011   66.2953   31.4302 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.4897   68.4225   31.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.0935   68.9358   32.7465 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.0714   70.4656   32.7530 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.8066   71.0906   34.3466 Si  0  0  0  0  0  0  0  0  0  0  0  0
   40.7829   72.7215   34.3535 O   0  0  0  0  0  0  0  0  0  0  0  0
   41.2543   74.8304   35.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.3276   73.3056   35.5384 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.9341   70.5290   35.6050 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.8451   70.3499   36.8069 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.5629   70.9309   35.5870 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.3463   70.5687   34.4765 O   0  0  0  0  0  0  0  0  0  0  0  0
   44.6116   70.4613   33.6415 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.2000   71.0072   33.4178 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.7936   59.8378   31.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
   52.1590   86.5155   47.0270 N   0  0  0  0  0  0  0  0  0  0  0  0
   52.1791   88.8214   51.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
   50.8178   88.5517   51.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
   50.1148   87.8319   50.4495 C   0  0  0  0  0  0  0  0  0  0  0  0
   50.7594   87.3932   49.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
   52.1205   87.6573   49.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
   52.8254   88.3760   50.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
   52.8115   87.1812   47.9231 C   0  0  0  0  0  0  0  0  0  0  0  0
   52.8599   89.5173   52.1767 F   0  0  0  0  0  0  0  0  0  0  0  0
   52.8447   86.0431   45.8217 C   0  0  0  0  0  0  0  0  0  0  0  0
   52.8654   84.5133   45.8132 C   0  0  0  0  0  0  0  0  0  0  0  0
   53.5816   84.0198   44.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
   53.6068   82.1570   44.5442 Si  0  0  0  0  0  0  0  0  0  0  0  0
   54.3957   81.6167   45.8655 O   0  0  0  0  0  0  0  0  0  0  0  0
   56.3907   81.4926   47.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
   55.7526   82.0564   45.9527 C   0  0  0  0  0  0  0  0  0  0  0  0
   52.0767   81.5925   44.5558 O   0  0  0  0  0  0  0  0  0  0  0  0
   49.8857   81.4246   43.5498 C   0  0  0  0  0  0  0  0  0  0  0  0
   51.2947   82.0098   43.4349 C   0  0  0  0  0  0  0  0  0  0  0  0
   54.3702   81.6310   43.2023 O   0  0  0  0  0  0  0  0  0  0  0  0
   55.1772   79.8304   41.8069 C   0  0  0  0  0  0  0  0  0  0  0  0
   54.4450   80.2079   43.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
   50.1452   89.0133   52.5967 C   0  0  0  0  0  0  0  0  0  0  0  0
   49.6116   89.3795   53.5303 N   0  0  0  0  0  0  0  0  0  0  0  0
   68.7668  100.7051   58.5464 N   0  0  0  0  0  0  0  0  0  0  0  0
   66.2691  104.8090   58.5927 C   0  0  0  0  0  0  0  0  0  0  0  0
   65.0631  104.0934   58.6004 C   0  0  0  0  0  0  0  0  0  0  0  0
   65.0821  102.6956   58.5927 C   0  0  0  0  0  0  0  0  0  0  0  0
   66.2715  102.0251   58.5773 C   0  0  0  0  0  0  0  0  0  0  0  0
   67.4786  102.7305   58.5696 C   0  0  0  0  0  0  0  0  0  0  0  0
   67.4737  104.1246   58.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
   68.7612  101.9976   58.5534 C   0  0  0  0  0  0  0  0  0  0  0  0
   66.2563  106.1655   58.5997 O   0  0  0  0  0  0  0  0  0  0  0  0
   70.0387   99.9783   58.5303 C   0  0  0  0  0  0  0  0  0  0  0  0
   70.1915   99.1889   59.8321 C   0  0  0  0  0  0  0  0  0  0  0  0
   71.5198   98.4298   59.8153 C   0  0  0  0  0  0  0  0  0  0  0  0
   71.7058   97.4687   61.4004 Si  0  0  0  0  0  0  0  0  0  0  0  0
   70.4750   96.4077   61.5404 O   0  0  0  0  0  0  0  0  0  0  0  0
   69.2187   94.5173   60.7105 C   0  0  0  0  0  0  0  0  0  0  0  0
   70.4037   95.4565   60.4764 C   0  0  0  0  0  0  0  0  0  0  0  0
   73.1218   96.6595   61.3825 O   0  0  0  0  0  0  0  0  0  0  0  0
   74.7124   95.1739   62.4330 C   0  0  0  0  0  0  0  0  0  0  0  0
   73.3639   95.8857   62.5592 C   0  0  0  0  0  0  0  0  0  0  0  0
   71.6835   98.4974   62.6658 O   0  0  0  0  0  0  0  0  0  0  0  0
   72.6085  100.3793   63.8672 C   0  0  0  0  0  0  0  0  0  0  0  0
   72.7267   99.4736   62.6397 C   0  0  0  0  0  0  0  0  0  0  0  0
   63.7767  104.8145   58.6104 C   0  0  0  0  0  0  0  0  0  0  0  0
   63.7612  106.0293   58.6171 O   0  0  0  0  0  0  0  0  0  0  0  0
   62.6184  104.1259   58.6121 O   0  0  0  0  0  0  0  0  0  0  0  0
   61.3907  104.9011   58.6221 C   0  0  0  0  0  0  0  0  0  0  0  0
   84.0918  118.7148   72.9991 N   0  0  0  0  0  0  0  0  0  0  0  0
   83.8995  121.4264   76.9571 C   0  0  0  0  0  0  0  0  0  0  0  0
   82.5042  121.3675   76.9588 C   0  0  0  0  0  0  0  0  0  0  0  0
   81.8340  120.6534   75.9626 C   0  0  0  0  0  0  0  0  0  0  0  0
   82.5489  120.0133   74.9751 C   0  0  0  0  0  0  0  0  0  0  0  0
   83.9448  120.0674   74.9766 C   0  0  0  0  0  0  0  0  0  0  0  0
   84.6148  120.7808   75.9728 C   0  0  0  0  0  0  0  0  0  0  0  0
   84.7119  119.3751   73.9212 C   0  0  0  0  0  0  0  0  0  0  0  0
   84.6225  122.1958   78.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
   81.7366  122.0602   78.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
   82.3099  122.7734   78.8137 O   0  0  0  0  0  0  0  0  0  0  0  0
   80.4012  121.9005   78.0917 O   0  0  0  0  0  0  0  0  0  0  0  0
   79.7124  122.6111   79.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
   84.8527  118.0281   71.9523 C   0  0  0  0  0  0  0  0  0  0  0  0
   84.6433  116.5177   72.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
   85.4379  115.8006   70.9839 C   0  0  0  0  0  0  0  0  0  0  0  0
   85.1831  113.9614   71.1360 Si  0  0  0  0  0  0  0  0  0  0  0  0
   83.5975  113.6167   70.9705 O   0  0  0  0  0  0  0  0  0  0  0  0
   81.5599  113.6461   69.6714 C   0  0  0  0  0  0  0  0  0  0  0  0
   83.0436  114.0168   69.7155 C   0  0  0  0  0  0  0  0  0  0  0  0
   86.0301  113.1969   69.9706 O   0  0  0  0  0  0  0  0  0  0  0  0
   86.7347  111.1655   68.8672 C   0  0  0  0  0  0  0  0  0  0  0  0
   85.9028  111.7739   69.9981 C   0  0  0  0  0  0  0  0  0  0  0  0
   85.6984  113.4603   72.6001 O   0  0  0  0  0  0  0  0  0  0  0  0
   87.4532  113.2074   74.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
   87.0823  113.7161   72.8480 C   0  0  0  0  0  0  0  0  0  0  0  0
   96.0240  131.8966   89.5467 N   0  0  0  0  0  0  0  0  0  0  0  0
   92.4532  129.7506   89.5692 N   0  0  0  0  0  0  0  0  0  0  0  0
   92.4706  128.4680   89.5622 N   0  0  0  0  0  0  0  0  0  0  0  0
   93.5925  127.7734   89.5477 C   0  0  0  0  0  0  0  0  0  0  0  0
   94.8117  128.4286   89.5396 C   0  0  0  0  0  0  0  0  0  0  0  0
   94.8009  129.8307   89.5472 C   0  0  0  0  0  0  0  0  0  0  0  0
   93.5577  130.4710   89.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
   96.0599  130.6051   89.5394 C   0  0  0  0  0  0  0  0  0  0  0  0
   97.2718  132.6642   89.5389 C   0  0  0  0  0  0  0  0  0  0  0  0
   97.3744  133.4577   88.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
   98.6776  134.2593   88.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
   98.8024  135.2254   86.6386 Si  0  0  0  0  0  0  0  0  0  0  0  0
   98.7894  134.1961   85.3735 O   0  0  0  0  0  0  0  0  0  0  0  0
   99.7518  132.3448   84.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
   99.8639  133.2541   85.3795 C   0  0  0  0  0  0  0  0  0  0  0  0
   97.5356  136.2461   86.5221 O   0  0  0  0  0  0  0  0  0  0  0  0
   96.2348  138.0951   87.3763 C   0  0  0  0  0  0  0  0  0  0  0  0
   97.4537  137.1948   87.5876 C   0  0  0  0  0  0  0  0  0  0  0  0
  100.1916  136.0799   86.6299 O   0  0  0  0  0  0  0  0  0  0  0  0
  101.7133  137.6158   85.5499 C   0  0  0  0  0  0  0  0  0  0  0  0
  100.3864  136.8607   85.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
  115.0951  147.6439   94.5773 N   0  0  0  0  0  0  0  0  0  0  0  0
  110.3021  147.3745   94.6221 C   0  0  0  0  0  0  0  0  0  0  0  0
  110.3570  145.9807   94.6141 C   0  0  0  0  0  0  0  0  0  0  0  0
  111.5910  145.3301   94.6042 C   0  0  0  0  0  0  0  0  0  0  0  0
  112.7563  146.0633   94.5917 C   0  0  0  0  0  0  0  0  0  0  0  0
  112.7026  147.4596   94.5997 C   0  0  0  0  0  0  0  0  0  0  0  0
  111.4659  148.1100   94.6150 C   0  0  0  0  0  0  0  0  0  0  0  0
  113.9506  148.2465   94.5915 C   0  0  0  0  0  0  0  0  0  0  0  0
  109.1027  145.1897   94.6223 C   0  0  0  0  0  0  0  0  0  0  0  0
  109.1349  143.7921   94.6145 C   0  0  0  0  0  0  0  0  0  0  0  0
  107.9440  143.0951   94.6221 C   0  0  0  0  0  0  0  0  0  0  0  0
  106.7878  143.7302   94.6311 N   0  0  0  0  0  0  0  0  0  0  0  0
  106.7133  145.0472   94.6444 C   0  0  0  0  0  0  0  0  0  0  0  0
  107.8555  145.8213   94.6376 C   0  0  0  0  0  0  0  0  0  0  0  0
  116.3343  148.4252   94.5692 C   0  0  0  0  0  0  0  0  0  0  0  0
  117.1036  148.1750   95.8679 C   0  0  0  0  0  0  0  0  0  0  0  0
  118.3978  148.9910   95.8594 C   0  0  0  0  0  0  0  0  0  0  0  0
  119.3344  148.6863   97.4408 Si  0  0  0  0  0  0  0  0  0  0  0  0
  120.7140  149.5561   97.4317 O   0  0  0  0  0  0  0  0  0  0  0  0
  122.7732  150.2507   98.4889 C   0  0  0  0  0  0  0  0  0  0  0  0
  121.5114  149.3935   98.6064 C   0  0  0  0  0  0  0  0  0  0  0  0
  118.4164  149.1360   98.7117 O   0  0  0  0  0  0  0  0  0  0  0  0
  117.1905  150.8236   99.9323 C   0  0  0  0  0  0  0  0  0  0  0  0
  118.0448  150.5158   98.7009 C   0  0  0  0  0  0  0  0  0  0  0  0
  119.6927  147.0998   97.5633 O   0  0  0  0  0  0  0  0  0  0  0  0
  120.7707  145.1119   96.7111 C   0  0  0  0  0  0  0  0  0  0  0  0
  120.4984  146.6016   96.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
  135.5107  161.2089  110.2500 N   0  0  0  0  0  0  0  0  0  0  0  0
  139.5257  163.8485  110.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
  140.3039  162.6795  110.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
  139.6904  161.4266  110.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
  138.3294  161.3307  110.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
  137.5410  162.4880  110.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
  138.1411  163.7453  110.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
  136.0703  162.3754  110.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
  140.3771  164.9398  110.2202 N   0  0  0  0  0  0  0  0  0  0  0  0
  141.6944  164.5193  110.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
  141.7114  163.1158  110.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
  142.8992  165.2152  110.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
  144.0935  164.5271  110.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
  144.1088  163.1408  110.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
  142.9261  162.4333  110.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
  134.0501  161.0971  110.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
  133.5754  160.4565  108.9578 C   0  0  0  0  0  0  0  0  0  0  0  0
  132.0499  160.3397  108.9721 C   0  0  0  0  0  0  0  0  0  0  0  0
  131.4719  159.5597  107.3821 Si  0  0  0  0  0  0  0  0  0  0  0  0
  132.1295  158.0744  107.2347 O   0  0  0  0  0  0  0  0  0  0  0  0
  132.4535  155.8236  108.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
  131.7850  157.1786  108.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
  129.8457  159.4352  107.3973 O   0  0  0  0  0  0  0  0  0  0  0  0
  127.7732  158.7803  106.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
  129.2968  158.8463  106.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
  131.9344  160.4865  106.1223 O   0  0  0  0  0  0  0  0  0  0  0  0
  131.9064  162.5898  104.9323 C   0  0  0  0  0  0  0  0  0  0  0  0
  131.4101  161.8154  106.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
  153.3166  178.0800  115.2799 N   0  0  0  0  0  0  0  0  0  0  0  0
  149.8565  174.7524  115.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
  150.8035  173.7348  115.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
  152.1593  174.0421  115.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
  152.5693  175.3571  115.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
  151.6204  176.3828  115.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
  150.2586  176.0698  115.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
  152.0551  177.7920  115.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
  150.3910  172.3976  115.2774 N   0  0  0  0  0  0  0  0  0  0  0  0
  149.1088  171.9475  115.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
  149.1264  170.6427  115.2800 N   0  0  0  0  0  0  0  0  0  0  0  0
  150.3979  170.2152  115.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
  151.2043  171.2934  115.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
  153.7484  179.4799  115.2828 C   0  0  0  0  0  0  0  0  0  0  0  0
  154.4937  179.7810  116.5846 C   0  0  0  0  0  0  0  0  0  0  0  0
  154.9447  181.2430  116.5877 C   0  0  0  0  0  0  0  0  0  0  0  0
  155.8522  181.6096  118.1729 Si  0  0  0  0  0  0  0  0  0  0  0  0
  156.3330  183.1681  118.1761 O   0  0  0  0  0  0  0  0  0  0  0  0
  157.4425  185.0280  119.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
  157.0427  183.5550  119.3545 C   0  0  0  0  0  0  0  0  0  0  0  0
  154.8612  181.3438  119.4407 O   0  0  0  0  0  0  0  0  0  0  0  0
  152.8305  181.8173  120.6625 C   0  0  0  0  0  0  0  0  0  0  0  0
  153.6808  182.1492  119.4346 C   0  0  0  0  0  0  0  0  0  0  0  0
  157.1570  180.6379  118.2896 O   0  0  0  0  0  0  0  0  0  0  0  0
  159.2705  179.8373  117.4337 C   0  0  0  0  0  0  0  0  0  0  0  0
  158.0941  180.7923  117.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
  172.6434  192.3730  131.0622 N   0  0  0  0  0  0  0  0  0  0  0  0
  168.4547  190.0280  131.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
  167.7558  191.2299  131.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
  168.4436  192.4382  131.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
  169.8209  192.4486  131.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
  170.5269  191.2427  131.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
  169.8320  190.0303  131.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
  172.0016  191.2495  131.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
  166.3569  191.2235  131.1197 N   0  0  0  0  0  0  0  0  0  0  0  0
  165.5366  190.0878  131.1214 N   0  0  0  0  0  0  0  0  0  0  0  0
  164.2895  190.4830  131.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
  164.2705  191.8823  131.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
  165.5516  192.3172  131.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
  174.1083  192.3798  131.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
  174.6028  192.9979  129.7387 C   0  0  0  0  0  0  0  0  0  0  0  0
  176.1327  193.0050  129.7239 C   0  0  0  0  0  0  0  0  0  0  0  0
  176.7348  193.7577  128.1296 Si  0  0  0  0  0  0  0  0  0  0  0  0
  176.1830  192.8791  126.8711 O   0  0  0  0  0  0  0  0  0  0  0  0
  176.0372  190.7914  125.6625 C   0  0  0  0  0  0  0  0  0  0  0  0
  176.6110  191.5158  126.8819 C   0  0  0  0  0  0  0  0  0  0  0  0
  176.1829  195.2876  128.0082 O   0  0  0  0  0  0  0  0  0  0  0  0
  176.0369  197.5475  128.8521 C   0  0  0  0  0  0  0  0  0  0  0  0
  176.6109  196.1457  129.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
  178.3657  193.7652  128.1138 O   0  0  0  0  0  0  0  0  0  0  0  0
  180.4593  194.2806  127.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
  178.9329  194.3252  126.9277 C   0  0  0  0  0  0  0  0  0  0  0  0
  191.0517  208.7274  141.4681 N   0  0  0  0  0  0  0  0  0  0  0  0
  193.3010  212.9720  141.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
  194.5608  212.3174  141.4521 C   0  0  0  0  0  0  0  0  0  0  0  0
  194.6151  210.9134  141.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
  193.4646  210.1915  141.4525 C   0  0  0  0  0  0  0  0  0  0  0  0
  192.2108  210.8290  141.4674 C   0  0  0  0  0  0  0  0  0  0  0  0
  192.1244  212.2124  141.4751 C   0  0  0  0  0  0  0  0  0  0  0  0
  190.9771  210.0183  141.4753 C   0  0  0  0  0  0  0  0  0  0  0  0
  193.2819  214.3796  141.4753 C   0  0  0  0  0  0  0  0  0  0  0  0
  194.4679  215.0493  141.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
  195.6306  214.4127  141.4530 N   0  0  0  0  0  0  0  0  0  0  0  0
  195.7244  213.1038  141.4451 C   0  0  0  0  0  0  0  0  0  0  0  0
  189.8275  207.9228  141.4759 C   0  0  0  0  0  0  0  0  0  0  0  0
  189.7234  207.1398  140.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
  188.4448  206.2995  140.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
  188.3181  205.3461  138.5782 Si  0  0  0  0  0  0  0  0  0  0  0  0
  189.6123  204.3652  138.4268 O   0  0  0  0  0  0  0  0  0  0  0  0
  190.9840  202.5475  139.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
  189.7431  203.4086  139.4803 C   0  0  0  0  0  0  0  0  0  0  0  0
  186.9551  204.4503  138.5869 O   0  0  0  0  0  0  0  0  0  0  0  0
  185.4593  202.8805  137.5198 C   0  0  0  0  0  0  0  0  0  0  0  0
  186.7609  203.6760  137.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
  188.2759  206.3880  137.3241 O   0  0  0  0  0  0  0  0  0  0  0  0
  187.2352  208.2218  136.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
  187.1741  207.2972  137.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
  201.5995  229.4416  158.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
  201.5393  228.1000  158.5168 C   0  0  0  0  0  0  0  0  0  0  0  0
  202.2506  227.1344  157.8001 C   0  0  0  0  0  0  0  0  0  0  0  0
  203.0109  227.5047  156.7138 C   0  0  0  0  0  0  0  0  0  0  0  0
  203.0711  228.8463  156.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
  202.3640  229.8126  157.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
  200.7244  227.7030  159.6819 C   0  0  0  0  0  0  0  0  0  0  0  0
  203.8867  229.2435  155.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
  203.9425  230.4850  154.8065 N   0  0  0  0  0  0  0  0  0  0  0  0
  204.7519  230.8792  153.6508 C   0  0  0  0  0  0  0  0  0  0  0  0
  203.8383  231.4187  152.5484 C   0  0  0  0  0  0  0  0  0  0  0  0
  204.6837  231.8304  151.3415 C   0  0  0  0  0  0  0  0  0  0  0  0
  203.5712  232.4873  149.9992 Si  0  0  0  0  0  0  0  0  0  0  0  0
  202.7527  233.7830  150.5570 O   0  0  0  0  0  0  0  0  0  0  0  0
  202.7198  236.0171  151.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
  203.5897  234.8625  150.9769 C   0  0  0  0  0  0  0  0  0  0  0  0
  204.4724  232.9261  148.7125 O   0  0  0  0  0  0  0  0  0  0  0  0
  204.6546  233.8233  146.4759 C   0  0  0  0  0  0  0  0  0  0  0  0
  203.7117  233.4466  147.6205 C   0  0  0  0  0  0  0  0  0  0  0  0
  202.5147  231.3277  149.5528 O   0  0  0  0  0  0  0  0  0  0  0  0
  202.0520  229.1297  148.6612 C   0  0  0  0  0  0  0  0  0  0  0  0
  203.1320  230.1426  149.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
  200.7911  226.4940  160.1357 N   0  0  0  0  0  0  0  0  0  0  0  0
  202.0672  225.7746  160.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
  202.1174  224.7975  161.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
  203.4501  224.0462  161.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
  203.5111  222.8564  162.7100 Si  0  0  0  0  0  0  0  0  0  0  0  0
  202.2840  221.7896  162.5832 O   0  0  0  0  0  0  0  0  0  0  0  0
  201.1221  220.0493  161.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
  202.3129  221.0100  161.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
  204.9319  222.0556  162.6913 O   0  0  0  0  0  0  0  0  0  0  0  0
  206.4431  220.4244  163.6380 C   0  0  0  0  0  0  0  0  0  0  0  0
  205.0815  221.1125  163.7544 C   0  0  0  0  0  0  0  0  0  0  0  0
  203.3710  223.6825  164.1093 O   0  0  0  0  0  0  0  0  0  0  0  0
  204.1715  225.3591  165.6549 C   0  0  0  0  0  0  0  0  0  0  0  0
  204.4026  224.6488  164.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
  213.7163  247.7022  175.8749 N   0  0  0  0  0  0  0  0  0  0  0  0
  213.7189  250.0077  180.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
  212.3596  249.7331  180.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
  211.6704  249.0218  179.3032 C   0  0  0  0  0  0  0  0  0  0  0  0
  212.3171  248.5812  178.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
  213.6778  248.8440  177.9858 C   0  0  0  0  0  0  0  0  0  0  0  0
  214.3795  249.5616  178.9525 C   0  0  0  0  0  0  0  0  0  0  0  0
  214.3688  248.3679  176.7710 C   0  0  0  0  0  0  0  0  0  0  0  0
  214.4020  247.2297  174.6696 C   0  0  0  0  0  0  0  0  0  0  0  0
  214.4228  245.6999  174.6612 C   0  0  0  0  0  0  0  0  0  0  0  0
  215.1389  245.2065  173.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
  215.1642  243.3437  173.3921 Si  0  0  0  0  0  0  0  0  0  0  0  0
  215.9530  242.8034  174.7135 O   0  0  0  0  0  0  0  0  0  0  0  0
  217.9480  242.6793  176.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
  217.3099  243.2430  174.8006 C   0  0  0  0  0  0  0  0  0  0  0  0
  213.6340  242.7791  173.4037 O   0  0  0  0  0  0  0  0  0  0  0  0
  211.4431  242.6113  172.3977 C   0  0  0  0  0  0  0  0  0  0  0  0
  212.8521  243.1964  172.2828 C   0  0  0  0  0  0  0  0  0  0  0  0
  215.9276  242.8177  172.0502 O   0  0  0  0  0  0  0  0  0  0  0  0
  216.7345  241.0171  170.6549 C   0  0  0  0  0  0  0  0  0  0  0  0
  216.0024  241.3946  171.9442 C   0  0  0  0  0  0  0  0  0  0  0  0
  214.4319  250.7462  181.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
  214.9974  251.3320  181.8867 N   0  0  0  0  0  0  0  0  0  0  0  0
  228.8662  260.4182  186.9343 N   0  0  0  0  0  0  0  0  0  0  0  0
  232.5851  258.4119  186.8946 C   0  0  0  0  0  0  0  0  0  0  0  0
  232.5823  257.0314  186.8867 C   0  0  0  0  0  0  0  0  0  0  0  0
  231.3870  256.3320  186.8944 C   0  0  0  0  0  0  0  0  0  0  0  0
  230.1822  257.0057  186.9095 C   0  0  0  0  0  0  0  0  0  0  0  0
  230.1633  258.3998  186.9172 C   0  0  0  0  0  0  0  0  0  0  0  0
  231.3791  259.1113  186.9094 C   0  0  0  0  0  0  0  0  0  0  0  0
  228.8788  259.1248  186.9272 C   0  0  0  0  0  0  0  0  0  0  0  0
  231.3763  260.5432  186.9166 C   0  0  0  0  0  0  0  0  0  0  0  0
  231.3741  261.6792  186.9224 N   0  0  0  0  0  0  0  0  0  0  0  0
  227.5905  261.1383  186.9442 C   0  0  0  0  0  0  0  0  0  0  0  0
  227.4522  261.9128  188.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
  226.1198  262.6648  188.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
  225.9515  263.6079  189.8647 Si  0  0  0  0  0  0  0  0  0  0  0  0
  227.1786  264.6739  189.9987 O   0  0  0  0  0  0  0  0  0  0  0  0
  228.4130  266.5798  189.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
  227.2297  265.6369  188.9442 C   0  0  0  0  0  0  0  0  0  0  0  0
  224.5312  264.4096  189.8758 O   0  0  0  0  0  0  0  0  0  0  0  0
  222.9480  265.8752  190.9650 C   0  0  0  0  0  0  0  0  0  0  0  0
  224.3019  265.1693  191.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
  225.9973  262.5657  191.1185 O   0  0  0  0  0  0  0  0  0  0  0  0
  225.0994  260.6661  192.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
  224.9589  261.5842  191.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
  239.8889  278.5788  197.3504 N   0  0  0  0  0  0  0  0  0  0  0  0
  240.0038  274.3761  197.3267 C   0  0  0  0  0  0  0  0  0  0  0  0
  238.8095  273.6775  197.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
  237.6038  274.3562  197.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
  237.5851  275.7355  197.3576 C   0  0  0  0  0  0  0  0  0  0  0  0
  238.7866  276.4468  197.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
  239.9997  275.7556  197.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
  238.7744  277.9230  197.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
  238.8217  272.1976  197.3263 N   0  3  0  0  0  0  0  0  0  0  0  0
  237.7720  271.5798  197.3334 O   0  0  0  0  0  0  0  0  0  0  0  0
  239.8815  271.5974  197.3126 O   0  5  0  0  0  0  0  0  0  0  0  0
  239.8768  280.0437  197.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
  240.4944  280.5522  198.6621 C   0  0  0  0  0  0  0  0  0  0  0  0
  240.4817  282.0821  198.6699 C   0  0  0  0  0  0  0  0  0  0  0  0
  241.2337  282.7012  200.2580 Si  0  0  0  0  0  0  0  0  0  0  0  0
  240.3681  282.1439  201.5229 O   0  0  0  0  0  0  0  0  0  0  0  0
  238.2879  281.9768  202.7417 C   0  0  0  0  0  0  0  0  0  0  0  0
  238.9993  282.5543  201.5165 C   0  0  0  0  0  0  0  0  0  0  0  0
  242.7712  282.1696  200.3749 O   0  0  0  0  0  0  0  0  0  0  0  0
  245.0290  282.0490  199.5214 C   0  0  0  0  0  0  0  0  0  0  0  0
  243.6189  282.6038  199.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
  241.2202  284.3321  200.2663 O   0  0  0  0  0  0  0  0  0  0  0  0
  241.7135  286.4372  201.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
  241.7782  284.9120  201.4472 C   0  0  0  0  0  0  0  0  0  0  0  0
  257.7728  294.5664  207.7694 N   0  0  0  0  0  0  0  0  0  0  0  0
  261.4371  296.6662  207.7634 C   0  0  0  0  0  0  0  0  0  0  0  0
  262.5591  295.9736  207.7489 N   0  0  0  0  0  0  0  0  0  0  0  0
  262.5677  294.6551  207.7417 C   0  0  0  0  0  0  0  0  0  0  0  0
  261.3879  293.9381  207.7491 C   0  0  0  0  0  0  0  0  0  0  0  0
  260.1727  294.6320  207.7586 C   0  0  0  0  0  0  0  0  0  0  0  0
  260.2115  296.0307  207.7712 C   0  0  0  0  0  0  0  0  0  0  0  0
  258.8842  293.9076  207.7606 C   0  0  0  0  0  0  0  0  0  0  0  0
  256.4958  293.8484  207.7715 C   0  0  0  0  0  0  0  0  0  0  0  0
  255.7586  294.1227  209.0838 C   0  0  0  0  0  0  0  0  0  0  0  0
  254.4249  293.3729  209.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
  253.5272  293.7069  210.6838 Si  0  0  0  0  0  0  0  0  0  0  0  0
  252.1055  292.9077  210.6861 O   0  0  0  0  0  0  0  0  0  0  0  0
  250.0290  292.3059  211.7661 C   0  0  0  0  0  0  0  0  0  0  0  0
  251.3340  293.0972  211.8739 C   0  0  0  0  0  0  0  0  0  0  0  0
  254.4392  293.1976  211.9364 O   0  0  0  0  0  0  0  0  0  0  0  0
  255.5956  291.4372  213.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
  254.7405  291.8011  211.9060 C   0  0  0  0  0  0  0  0  0  0  0  0
  253.2511  295.3079  210.8279 O   0  0  0  0  0  0  0  0  0  0  0  0
  252.2628  297.3568  210.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
  252.4566  295.8578  209.7751 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  3  8  1  0
  8  9  2  0
  8 10  1  0
  6 11  1  0
 11  1  2  0
 23 24  1  0
 22 24  1  0
 20 21  1  0
 19 21  1  0
 17 18  1  0
 16 18  1  0
 15 16  1  0
 15 19  1  0
 15 22  1  0
 14 15  1  0
 13 14  1  0
 12 13  1  0
  1 12  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 27 32  1  0
 32 33  2  0
 30 34  1  0
 34 25  2  0
 46 47  1  0
 45 47  1  0
 43 44  1  0
 42 44  1  0
 40 41  1  0
 39 41  1  0
 38 39  1  0
 38 42  1  0
 38 45  1  0
 37 38  1  0
 36 37  1  0
 35 36  1  0
 25 35  1  0
 48 49  1  0
 32 48  1  0
 51 52  2  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  2  0
 56 51  1  0
 52 57  1  0
 57 58  2  0
 55 59  1  0
 59 50  2  0
 60 61  1  0
 57 60  1  0
 73 74  1  0
 72 74  1  0
 70 71  1  0
 69 71  1  0
 67 68  1  0
 66 68  1  0
 65 66  1  0
 65 69  1  0
 65 72  1  0
 64 65  1  0
 63 64  1  0
 62 63  1  0
 50 62  1  0
 76 77  2  0
 77 78  1  0
 78 79  2  0
 79 80  1  0
 80 81  2  0
 81 76  1  0
 77 82  1  0
 82 83  2  0
 80 84  1  0
 84 75  2  0
 96 97  1  0
 95 97  1  0
 93 94  1  0
 92 94  1  0
 90 91  1  0
 89 91  1  0
 88 89  1  0
 88 92  1  0
 88 95  1  0
 87 88  1  0
 86 87  1  0
 85 86  1  0
 75 85  1  0
 82 98  1  0
100101  2  0
101102  1  0
102103  2  0
103104  1  0
104105  2  0
105100  1  0
104106  1  0
106 99  2  0
100107  1  0
119120  1  0
118120  1  0
116117  1  0
115117  1  0
113114  1  0
112114  1  0
111112  1  0
111115  1  0
111118  1  0
110111  1  0
109110  1  0
108109  1  0
 99108  1  0
121122  3  0
101121  1  0
124125  2  0
125126  1  0
126127  2  0
127128  1  0
128129  2  0
129124  1  0
128130  1  0
130123  2  0
124131  1  0
143144  1  0
142144  1  0
140141  1  0
139141  1  0
137138  1  0
136138  1  0
135136  1  0
135139  1  0
135142  1  0
134135  1  0
133134  1  0
132133  1  0
123132  1  0
147148  1  0
145146  2  0
145147  1  0
125145  1  0
150151  2  0
151152  1  0
152153  2  0
153154  1  0
154155  2  0
155150  1  0
154156  1  0
156149  2  0
150157  1  0
160161  1  0
158159  2  0
158160  1  0
151158  1  0
173174  1  0
172174  1  0
170171  1  0
169171  1  0
167168  1  0
166168  1  0
165166  1  0
165169  1  0
165172  1  0
164165  1  0
163164  1  0
162163  1  0
149162  1  0
176177  2  0
177178  1  0
178179  2  0
179180  1  0
180181  2  0
181176  1  0
180182  1  0
182175  2  0
194195  1  0
193195  1  0
191192  1  0
190192  1  0
188189  1  0
187189  1  0
186187  1  0
186190  1  0
186193  1  0
185186  1  0
184185  1  0
183184  1  0
175183  1  0
197198  2  0
198199  1  0
199200  2  0
200201  1  0
201202  2  0
202197  1  0
201203  1  0
203196  2  0
198204  1  0
204205  2  0
205206  1  0
206207  2  0
207208  1  0
208209  2  0
209204  1  0
221222  1  0
220222  1  0
218219  1  0
217219  1  0
215216  1  0
214216  1  0
213214  1  0
213217  1  0
213220  1  0
212213  1  0
211212  1  0
210211  1  0
196210  1  0
224225  2  0
225226  1  0
226227  2  0
227228  1  0
228229  2  0
229224  1  0
228230  1  0
230223  2  0
224231  1  0
231232  1  0
232233  1  0
233225  1  0
232234  2  0
234235  1  0
235236  2  0
236237  1  0
237233  2  0
249250  1  0
248250  1  0
246247  1  0
245247  1  0
243244  1  0
242244  1  0
241242  1  0
241245  1  0
241248  1  0
240241  1  0
239240  1  0
238239  1  0
223238  1  0
252253  2  0
253254  1  0
254255  2  0
255256  1  0
256257  2  0
257252  1  0
256258  1  0
258251  2  0
253259  1  0
259260  1  0
260261  2  0
261262  1  0
262263  2  0
263259  1  0
275276  1  0
274276  1  0
272273  1  0
271273  1  0
269270  1  0
268270  1  0
267268  1  0
267271  1  0
267274  1  0
266267  1  0
265266  1  0
264265  1  0
251264  1  0
278279  2  0
279280  1  0
280281  2  0
281282  1  0
282283  2  0
283278  1  0
282284  1  0
284277  2  0
279285  1  0
285286  1  0
286287  2  0
287288  1  0
288289  2  0
289285  1  0
301302  1  0
300302  1  0
298299  1  0
297299  1  0
295296  1  0
294296  1  0
293294  1  0
293297  1  0
293300  1  0
292293  1  0
291292  1  0
290291  1  0
277290  1  0
304305  2  0
305306  1  0
306307  2  0
307308  1  0
308309  2  0
309304  1  0
308310  1  0
310303  2  0
304311  1  0
311312  2  0
312313  1  0
313314  2  0
314305  1  0
326327  1  0
325327  1  0
323324  1  0
322324  1  0
320321  1  0
319321  1  0
318319  1  0
318322  1  0
318325  1  0
317318  1  0
316317  1  0
315316  1  0
303315  1  0
328329  2  0
329330  1  0
330331  2  0
331332  1  0
332333  2  0
333328  1  0
329334  1  0
332335  1  0
348349  1  0
347349  1  0
345346  1  0
344346  1  0
342343  1  0
341343  1  0
340341  1  0
340344  1  0
340347  1  0
339340  1  0
338339  1  0
337338  1  0
336337  1  0
335336  2  0
362363  1  0
361363  1  0
359360  1  0
358360  1  0
356357  1  0
355357  1  0
354355  1  0
354358  1  0
354361  1  0
353354  1  0
352353  1  0
351352  1  0
350351  1  0
334350  2  0
365366  2  0
366367  1  0
367368  2  0
368369  1  0
369370  2  0
370365  1  0
369371  1  0
371364  2  0
383384  1  0
382384  1  0
380381  1  0
379381  1  0
377378  1  0
376378  1  0
375376  1  0
375379  1  0
375382  1  0
374375  1  0
373374  1  0
372373  1  0
364372  1  0
385386  3  0
365385  1  0
388389  2  0
389390  1  0
390391  2  0
391392  1  0
392393  2  0
393388  1  0
392394  1  0
394387  2  0
395396  3  0
393395  1  0
408409  1  0
407409  1  0
405406  1  0
404406  1  0
402403  1  0
401403  1  0
400401  1  0
400404  1  0
400407  1  0
399400  1  0
398399  1  0
397398  1  0
387397  1  0
411412  2  0
412413  1  0
413414  2  0
414415  1  0
415416  2  0
416411  1  0
415417  1  0
417410  2  0
418419  2  0
418420  1  0
412418  1  0
432433  1  0
431433  1  0
429430  1  0
428430  1  0
426427  1  0
425427  1  0
424425  1  0
424428  1  0
424431  1  0
423424  1  0
422423  1  0
421422  1  0
410421  1  0
435436  2  0
436437  1  0
437438  2  0
438439  1  0
439440  2  0
440435  1  0
439441  1  0
441434  2  0
453454  1  0
452454  1  0
450451  1  0
449451  1  0
447448  1  0
446448  1  0
445446  1  0
445449  1  0
445452  1  0
444445  1  0
443444  1  0
442443  1  0
434442  1  0
M  CHG  2 418   1 420  -1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1 13  12  13  14  15  16  17  18  19  20  21  22  23  24
M  SBL   1  1  24
M  SMT   1 (CH2)3Si(OEt)3
M  SBV   1 24  -11.5550   15.8094
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2 13  35  36  37  38  39  40  41  42  43  44  45  46  47
M  SBL   2  1  47
M  SMT   2 (CH2)3Si(OEt)3
M  SBV   2 47  -11.5550   15.8094
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  2  48  49
M  SBL   3  1  49
M  SMT   3 OMe
M  SBV   3 49  -12.6092   15.2777
M  STY  1   4 SUP
M  SLB  1   4   4
M  SAL   4  2  60  61
M  SBL   4  1  61
M  SMT   4 NHMe
M  SBV   4 61  -12.6092   15.2777
M  STY  1   5 SUP
M  SLB  1   5   5
M  SAL   5 13  62  63  64  65  66  67  68  69  70  71  72  73  74
M  SBL   5  1  74
M  SMT   5 (CH2)3Si(OEt)3
M  SBV   5 74  -11.5550   15.8094
M  STY  1   6 SUP
M  SLB  1   6   6
M  SAL   6 13  85  86  87  88  89  90  91  92  93  94  95  96  97
M  SBL   6  1  97
M  SMT   6 (CH2)3Si(OEt)3
M  SBV   6 97  -11.5550   15.8094
M  STY  1   7 SUP
M  SLB  1   7   7
M  SAL   7  1  98
M  SBL   7  1  98
M  SMT   7 Me
M  SBV   7 98  -12.6092   15.2777
M  STY  1   8 SUP
M  SLB  1   8   8
M  SAL   8 13 108 109 110 111 112 113 114 115 116 117 118 119 120
M  SBL   8  1 120
M  SMT   8 (CH2)3Si(OEt)3
M  SBV   8120  -11.5550   15.8094
M  STY  1   9 SUP
M  SLB  1   9   9
M  SAL   9  2 121 122
M  SBL   9  1 122
M  SMT   9 CN
M  SBV   9122  -12.9837   15.8081
M  STY  1  10 SUP
M  SLB  1  10  10
M  SAL  10 13 132 133 134 135 136 137 138 139 140 141 142 143 144
M  SBL  10  1 144
M  SMT  10 (CH2)3Si(OEt)3
M  SBV  10144  -11.5550   15.8094
M  STY  1  11 SUP
M  SLB  1  11  11
M  SAL  11  4 145 146 147 148
M  SBL  11  1 148
M  SMT  11 CO2Me
M  SBV  11148  -12.9837   15.8081
M  STY  1  12 SUP
M  SLB  1  12  12
M  SAL  12  1 157
M  SBL  12  1 157
M  SMT  12 Me
M  SBV  12157  -12.5780   16.3386
M  STY  1  13 SUP
M  SLB  1  13  13
M  SAL  13  4 158 159 160 161
M  SBL  13  1 161
M  SMT  13 CO2Me
M  SBV  13161  -12.9837   15.8081
M  STY  1  14 SUP
M  SLB  1  14  14
M  SAL  14 13 162 163 164 165 166 167 168 169 170 171 172 173 174
M  SBL  14  1 174
M  SMT  14 (CH2)3Si(OEt)3
M  SBV  14174  -11.5550   15.8094
M  STY  1  15 SUP
M  SLB  1  15  15
M  SAL  15 13 183 184 185 186 187 188 189 190 191 192 193 194 195
M  SBL  15  1 195
M  SMT  15 (CH2)3Si(OEt)3
M  SBV  15195  -11.5550   15.8094
M  STY  1  16 SUP
M  SLB  1  16  16
M  SAL  16 13 210 211 212 213 214 215 216 217 218 219 220 221 222
M  SBL  16  1 223
M  SMT  16 (CH2)3Si(OEt)3
M  SBV  16223  -11.5550   15.8094
M  STY  1  17 SUP
M  SLB  1  17  17
M  SAL  17 13 238 239 240 241 242 243 244 245 246 247 248 249 250
M  SBL  17  1 253
M  SMT  17 (CH2)3Si(OEt)3
M  SBV  17253  -11.5550   15.8094
M  STY  1  18 SUP
M  SLB  1  18  18
M  SAL  18 13 264 265 266 267 268 269 270 271 272 273 274 275 276
M  SBL  18  1 280
M  SMT  18 (CH2)3Si(OEt)3
M  SBV  18280  -11.5550   15.8094
M  STY  1  19 SUP
M  SLB  1  19  19
M  SAL  19 13 290 291 292 293 294 295 296 297 298 299 300 301 302
M  SBL  19  1 307
M  SMT  19 (CH2)3Si(OEt)3
M  SBV  19307  -11.5550   15.8094
M  STY  1  20 SUP
M  SLB  1  20  20
M  SAL  20 13 315 316 317 318 319 320 321 322 323 324 325 326 327
M  SBL  20  1 333
M  SMT  20 (CH2)3Si(OEt)3
M  SBV  20333  -11.5550   15.8094
M  STY  1  21 SUP
M  SLB  1  21  21
M  SAL  21 14 336 337 338 339 340 341 342 343 344 345 346 347 348 349
M  SBL  21  1 355
M  SMT  21 N(CH2)3Si(OEt)3
M  SBV  21355  -11.9656   16.3685
M  STY  1  22 SUP
M  SLB  1  22  22
M  SAL  22 14 350 351 352 353 354 355 356 357 358 359 360 361 362 363
M  SBL  22  1 369
M  SMT  22 N(H2C)3Si(OEt)3
M  SBV  22369  -12.6404   16.3386
M  STY  1  23 SUP
M  SLB  1  23  23
M  SAL  23 13 372 373 374 375 376 377 378 379 380 381 382 383 384
M  SBL  23  1 390
M  SMT  23 (CH2)3Si(OEt)3
M  SBV  23390  -11.5550   15.8094
M  STY  1  24 SUP
M  SLB  1  24  24
M  SAL  24  2 385 386
M  SBL  24  1 392
M  SMT  24 CN
M  SBV  24392  -12.5780   16.3386
M  STY  1  25 SUP
M  SLB  1  25  25
M  SAL  25  2 395 396
M  SBL  25  1 402
M  SMT  25 CN
M  SBV  25402  -12.0264   16.2774
M  STY  1  26 SUP
M  SLB  1  26  26
M  SAL  26 13 397 398 399 400 401 402 403 404 405 406 407 408 409
M  SBL  26  1 415
M  SMT  26 (CH2)3Si(OEt)3
M  SBV  26415  -11.5550   15.8094
M  STY  1  27 SUP
M  SLB  1  27  27
M  SAL  27  3 418 419 420
M  SBL  27  1 426
M  SMT  27 NO2
M  SBV  27426  -12.9837   15.8081
M  STY  1  28 SUP
M  SLB  1  28  28
M  SAL  28 13 421 422 423 424 425 426 427 428 429 430 431 432 433
M  SBL  28  1 439
M  SMT  28 (CH2)3Si(OEt)3
M  SBV  28439  -11.5550   15.8094
M  STY  1  29 SUP
M  SLB  1  29  29
M  SAL  29 13 442 443 444 445 446 447 448 449 450 451 452 453 454
M  SBL  29  1 460
M  SMT  29 (CH2)3Si(OEt)3
M  SBV  29460  -11.5550   15.8094
M  END
>  <MOL_ID>
molbank-2021-M1251-s002-mod

>  <DOI>
10.3390/M1251

$$$$

File : molbank-2021-M1250-s002.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 19 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 1.381858 -0.837179 0.000000 0
M  V30 2 N 1.381858 -1.662179 0.000000 0
M  V30 3 C 2.096329 -2.074679 0.000000 0
M  V30 4 C 2.810800 -1.662179 0.000000 0
M  V30 5 C 2.810800 -0.837179 0.000000 0
M  V30 6 C 2.096329 -0.424679 0.000000 0
M  V30 7 C 0.667387 -0.424679 0.000000 0
M  V30 8 N -0.047083 -0.837179 0.000000 0
M  V30 9 C -0.761555 -0.424679 0.000000 0
M  V30 10 C -0.847790 0.395802 0.000000 0
M  V30 11 C -1.654762 0.567329 0.000000 0
M  V30 12 N -2.067262 -0.147142 0.000000 0
M  V30 13 N -1.515230 -0.760237 0.000000 0
M  V30 14 C -1.686757 -1.567208 0.000000 0
M  V30 15 C -1.990320 1.321004 0.000000 0
M  V30 16 C -2.810800 1.407240 0.000000 0
M  V30 17 C -1.505397 1.988443 0.000000 0
M  V30 18 C -2.325877 2.074679 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 2 3 4
M  V30 4 1 4 5
M  V30 5 2 5 6
M  V30 6 1 6 1
M  V30 7 1 1 7
M  V30 8 2 7 8
M  V30 9 1 8 9
M  V30 10 2 9 10
M  V30 11 1 10 11
M  V30 12 2 11 12
M  V30 13 1 12 13
M  V30 14 1 13 9
M  V30 15 1 13 14
M  V30 16 1 11 15
M  V30 17 1 15 16
M  V30 18 1 15 17
M  V30 19 1 15 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2021-M1250-s002

>  <DOI>
10.3390/M1250

$$$$

File : molbank-2021-M1250-s002-mod.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 19 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C  0.036247 3.800174 0.022664 0
M  V30 2 N  1.170379 3.106199 0.008044 0
M  V30 3 C  1.173278 1.790224 0.000470 0
M  V30 4 C  -0.012570 1.075817 0.007956 0
M  V30 5 C  -1.220322 1.759356 0.017367 0
M  V30 6 C  -1.196663 3.142960 0.029999 0
M  V30 7 C  0.080029 5.272516 0.030696 0
M  V30 8 N  1.227969 5.890611 0.023470 0
M  V30 9 C  1.268415 7.250780 0.030890 0
M  V30 10 C  0.182316 8.104925 0.046455 0
M  V30 11 C  0.671495 9.409758 0.049142 0
M  V30 12 N  1.979985 9.368638 0.036059 0
M  V30 13 N  2.390003 8.029658 0.030320 0
M  V30 14 C  3.774346 7.550336 0.022093 0
M  V30 15 C  -0.167293 10.661655 0.064562 0
M  V30 16 C  -0.747626 10.869500 1.464888 0
M  V30 17 C  0.702668 11.863084 -0.310453 0
M  V30 18 C  -1.308510 10.523385 -0.945093 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 6 1 6 1
M  V30 7 1 1 7
M  V30 2 1 2 3
M  V30 3 2 3 4
M  V30 4 1 4 5
M  V30 5 2 5 6
M  V30 8 2 7 8
M  V30 9 1 8 9
M  V30 10 2 9 10
M  V30 14 1 13 9
M  V30 11 1 10 11
M  V30 12 2 11 12
M  V30 16 1 11 15
M  V30 13 1 12 13
M  V30 15 1 13 14
M  V30 17 1 15 16
M  V30 18 1 15 17
M  V30 19 1 15 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2021-M1250-s002-mod

>  <DOI>
10.3390/M1250

$$$$

File : molbank-2021-M1246-s002.mol

 38 43  0  0  0  0  0  0  0  0999 V2000
   -1.9340    2.1968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9418    1.3747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2337    0.9569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5179    1.3612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5101    2.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2181    2.6011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2415    0.1348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9112   -0.3421    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6645   -1.1264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8424   -1.1341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5810   -0.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9260   -1.9058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2655   -2.3953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5958   -1.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7102   -2.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2033   -0.1080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3708   -1.6629    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0404   -2.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7938   -2.9241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9717   -2.9319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8090   -0.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5933   -0.4173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6305   -1.4664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7296    0.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0956    0.9169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4999    0.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1339    0.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9041    0.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0404    1.2555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4064    1.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6362    1.4916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2118   -2.0478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9990   -2.8419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5804   -3.4232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3745   -3.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5873   -2.4163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0059   -1.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2104    3.4232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  3  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11  7  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 12 15  1  0
 11 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 15  2  0
 16 21  1  0
 21 22  2  0
 21 23  1  0
 22 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 23 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 32  1  0
  6 38  1  0
M  END
>  <MOL_ID>
molbank-2021-M1246-s002

>  <DOI>
10.3390/M1246

$$$$

File : molbank-2021-M1246-s002-mod.mol

 38 43  0  0  0  0  0  0  0  0999 V2000
   -0.2943   -2.7117    0.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1422   -1.8880    1.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5098   -1.9251    0.8256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0204   -2.7952   -0.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1664   -3.6124   -0.8434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8054   -3.5727   -0.6014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3716   -1.0920    1.5471 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0227   -0.2786    2.6310 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0977    0.3510    3.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1491   -0.0329    2.2537 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6967   -0.9327    1.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4842    1.2668    4.0130 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9188    1.5395    3.8715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3672    0.6659    2.6884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6523    1.8321    4.9544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4219   -1.5302    0.3887 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3187    1.5387    5.0385 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7404    2.3210    6.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9485    3.1076    6.6904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0659    2.6823    5.8361 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7005   -1.1921    0.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0136   -0.1061   -0.4930 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6961   -1.9628    0.7692 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0609    0.5604   -1.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9171    0.1389   -1.1560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3936    1.8123   -1.8675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4268    2.4530   -2.6421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7427    3.6187   -3.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0153    4.1524   -3.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9786    3.5215   -2.4438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6765    2.3518   -1.7770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0366   -1.6104    0.5853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9527   -1.7975    1.6124 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2760   -1.4485    1.4274 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6894   -0.9133    0.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7798   -0.7253   -0.8033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4540   -1.0673   -0.6231 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1229   -4.4701   -1.3786 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  3  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11  7  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 12 15  1  0
 11 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 15  2  0
 16 21  1  0
 21 22  2  0
 21 23  1  0
 22 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 23 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 32  1  0
  6 38  1  0
M  END
>  <MOL_ID>
molbank-2021-M1246-s002-mod

>  <DOI>
10.3390/M1246

$$$$

File : molbank-2021-M1249-s003.mol

 19 18  0  0  0  0  0  0  0  0999 V2000
   13.5556   -1.8712   15.6488 Mo     0
   11.2749   -2.1176   16.3785 Cl     0
   12.8714   -2.0913   13.3751 Cl     0
   13.5556   -4.4751   15.6488 Cl     0
   13.5556   -0.2059   15.6488 O      0
   15.8362   -2.1176   14.9190 Cl     0
   14.2397   -2.0913   17.9224 Cl     0
    9.3760   -2.7954   13.4686 N      0
    9.3202   -3.2564   14.1924 H      0
    9.3573   -1.4626   13.5612 C      0
    9.2850   -1.0491   14.3911 H      0
    9.4446   -0.7113   12.4173 C      0
    9.4230    0.2170   12.4660 H      0
    9.5629   -1.3424   11.1900 C      0
    9.6284   -0.8422   10.4088 H      0
    9.5859   -2.7297   11.1380 C      0
    9.6718   -3.1686   10.3226 H      0
    9.4779   -3.4474   12.3062 C      0
    9.4764   -4.3774   12.2868 H      0
  1  2  1
  1  3  1
  1  4  1
  1  5  1
  1  6  1
  1  7  1
  8  9  1
  8 10  1
  8 18  1
 10 11  1
 10 12  1
 12 13  1
 12 14  1
 14 15  1
 14 16  1
 16 17  1
 16 18  1
 18 19  1
M  END
>  <MOL_ID>
molbank-2021-M1249-s003

>  <DOI>
10.3390/M1249

$$$$

File : molbank-2021-M1249-s002-mod.mol

 13 12  0  0  0  0  0  0  0  0999 V2000
   -0.0167    1.3778    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2218   -0.6631   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3820    0.0960   -0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2849    1.4746   -0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1072    2.0677    0.0026 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7417    8.8111    7.3695 Mo  0  0  0  0  0  0  0  0  0  0  0  0
    9.7653    7.0677    7.3599 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1014    8.8432    7.3471 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.7192    8.8237    5.0096 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.7097   11.1708    7.3825 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.3820    8.7789    7.3918 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.7642    8.7984    9.7293 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
  7 11  1  0
  7 12  1  0
  7 13  1  0
M  END
>  <MOL_ID>
molbank-2021-M1249-s002-mod

>  <DOI>
10.3390/M1249

$$$$

File : molbank-2021-M1247-s006.mol

 46 49  0  0  0  0  0  0  0  0999 V2000
   -0.5980   -0.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4229   -0.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8427   -1.2770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4375   -1.9956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6126   -2.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1928   -1.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6322   -1.3023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2155   -0.7189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0124   -0.9324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5958   -0.3491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3823    0.4478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5854    0.6613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0020    0.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9656    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6677   -1.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9440   -2.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7690   -2.0661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3606   -2.6494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3606   -3.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3539   -3.8869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0751   -3.8869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0751   -3.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0693   -0.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8942   -0.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3175   -1.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8942   -1.9892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0693   -1.9892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7625    0.8177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3459    1.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1323    2.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3355    2.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7521    1.8281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1425   -1.2685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8421    0.8674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0199    0.8674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6089    0.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7867    0.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3757   -0.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5535   -0.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7157    2.7813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8421    3.8869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2607    3.3056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4666    3.5184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8853    2.9370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0912    3.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5098    2.5685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 38 39  1  0
 37 38  1  0
 36 37  1  0
 35 36  1  0
 34 35  1  0
 33 39  1  0
 25 33  1  0
 45 46  1  0
 44 45  1  0
 43 44  1  0
 42 43  1  0
 41 42  1  0
 40 46  1  0
 30 40  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 11 14  1  0
  3 15  1  0
  7 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 15 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 15  1  0
 14 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 14  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  7  33  34  35  36  37  38  39
M  SBL   1  1   7
M  SMT   1 ^OC6H13
M  SBV   1   7    0.8250    0.0000
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  7  40  41  42  43  44  45  46
M  SBL   2  1  14
M  SMT   2 OC6H13
M  SBV   2  14   -0.5834   -0.5834
M  END
>  <MOL_ID>
molbank-2021-M1247-s006

>  <DOI>
10.3390/M1247

$$$$

File : molbank-2021-M1247-s006-mod.mol

 46 49  0  0  0  0  0  0  0  0999 V2000
   -0.3812   -6.6011   -1.5471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4321   -5.2487   -1.8101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0361   -4.3347   -0.8349 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4161   -4.7910    0.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4608   -6.1443    0.6624 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0650   -7.0534   -0.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1163   -8.4269   -0.0468 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0690   -9.1634    0.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3882  -10.1108   -0.9032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5551  -10.8374   -0.7981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4151  -10.6212    0.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0928   -9.6703    1.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9219   -8.9501    1.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6715  -11.4014    0.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0900   -2.8791   -1.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3070   -9.0404    0.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3316   -8.3873    0.0991 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3611  -10.3770    0.2572 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6773  -10.9698    0.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3562  -10.3852    1.6535 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5385  -12.4849    0.5743 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5243  -10.6639   -0.8237 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3059   -1.9649   -0.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2551   -0.6122   -0.4042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1903   -0.1607   -1.6391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5903   -1.0685   -2.6103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5363   -2.4226   -2.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5316  -11.1854    1.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6990  -11.9123    1.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0177  -12.8584    0.6076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1631  -13.0757   -0.4646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9972  -12.3479   -0.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2401    1.1727   -1.8958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6680    6.9932   -6.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6824    5.4667   -6.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1810    5.0438   -4.7743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1954    3.5173   -4.6717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6940    3.0943   -3.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7084    1.5678   -3.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1689  -13.5728    0.7128 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9929  -18.6800   -1.6535 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6634  -17.9796   -1.9406 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3786  -16.9551   -0.8405 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0491  -16.2546   -1.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7644  -15.2301   -0.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4348  -14.5296   -0.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
 38 39  1  0
 37 38  1  0
 36 37  1  0
 35 36  1  0
 34 35  1  0
 33 39  1  0
 25 33  1  0
 45 46  1  0
 44 45  1  0
 43 44  1  0
 42 43  1  0
 41 42  1  0
 40 46  1  0
 30 40  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 11 14  1  0
  3 15  1  0
  7 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 15 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 15  1  0
 14 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 14  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  7  33  34  35  36  37  38  39
M  SBL   1  1   7
M  SMT   1 ^OC6H13
M  SBV   1   7    0.8250    0.0000
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  7  40  41  42  43  44  45  46
M  SBL   2  1  14
M  SMT   2 OC6H13
M  SBV   2  14   -0.5834   -0.5834
M  END
>  <MOL_ID>
molbank-2021-M1247-s006-mod

>  <DOI>
10.3390/M1247

$$$$

File : molbank-2021-M1247-s005.mol

 22 23  0  0  0  0  0  0  0  0999 V2000
   -0.7469    0.8527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5719    0.8611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9917    0.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5865   -0.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7616   -0.5762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3418    0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4832    0.1256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0666    0.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8634    0.4954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4468    1.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2333    1.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4364    2.0892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8530    1.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8166    2.4591    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8166    0.1594    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7950   -0.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6200   -0.6382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2116   -1.2216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2116   -2.0466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5028   -2.4591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9261   -2.4591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9261   -1.6341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 11 14  1  0
  3 15  1  0
  7 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
M  END
>  <MOL_ID>
molbank-2021-M1247-s005

>  <DOI>
10.3390/M1247

$$$$

File : molbank-2021-M1247-s005-mod.mol

 22 23  0  0  0  0  0  0  0  0999 V2000
    0.5669    3.3370    1.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6090    2.6660    1.7998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1885    1.8625    0.8339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5980    1.7380   -0.4112 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5779    2.4068   -0.6892 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1646    3.2093    0.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3570    3.8891    0.0009 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3610    5.2866   -0.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7084    5.9149   -1.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7134    7.2930   -1.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3676    8.0477   -0.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0186    7.4242    0.7720 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0126    6.0466    0.8694 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3713    9.9345   -0.4034 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7941    0.9386    1.2137 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.5005    3.1985   -0.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4815    1.9835   -0.1865 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6642    3.8548   -0.3460 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8558    3.0465   -0.5329 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6909    2.1755   -1.7799 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0702    3.9609   -0.7065 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.1515    0.6908 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 11 14  1  0
  3 15  1  0
  7 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
M  END
>  <MOL_ID>
molbank-2021-M1247-s005-mod

>  <DOI>
10.3390/M1247

$$$$

File : molbank-2021-M1247-s004.mol

 39 42  0  0  0  0  0  0  0  0999 V2000
   -0.5980   -1.5166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4229   -1.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8427   -2.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4375   -2.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6126   -2.9455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1928   -2.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6322   -2.2437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2155   -1.6604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0124   -1.8739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5958   -1.2905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3823   -0.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5854   -0.2801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0020   -0.8635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9656    0.0897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6677   -2.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0693   -1.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8942   -1.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3175   -2.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8942   -2.9306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0693   -2.9306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7625   -0.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3459    0.4596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1323    1.2565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3355    1.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7521    0.8866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1425   -2.2100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8421   -0.0740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0199   -0.0740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6089   -0.7860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7867   -0.7860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3757   -1.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5535   -1.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7157    1.8398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8421    2.9455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2607    2.3642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4666    2.5769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8853    1.9956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0912    2.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5098    1.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 31 32  1  0
 30 31  1  0
 29 30  1  0
 28 29  1  0
 27 28  1  0
 26 32  1  0
 18 26  1  0
 38 39  1  0
 37 38  1  0
 36 37  1  0
 35 36  1  0
 34 35  1  0
 33 39  1  0
 23 33  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 11 14  1  0
  3 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 14 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 14  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  7  26  27  28  29  30  31  32
M  SBL   1  1   7
M  SMT   1 ^OC6H13
M  SBV   1   7    0.8250    0.0000
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  7  33  34  35  36  37  38  39
M  SBL   2  1  14
M  SMT   2 OC6H13
M  SBV   2  14   -0.5834   -0.5834
M  END
>  <MOL_ID>
molbank-2021-M1247-s004

>  <DOI>
10.3390/M1247

$$$$

File : molbank-2021-M1247-s004-mod.mol

 39 42  0  0  0  0  0  0  0  0999 V2000
    1.4122   -6.6213    0.8988 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4939   -5.3321    1.3803 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568   -4.5260    1.4079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8621   -5.0275    0.9534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9384   -6.3156    0.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1968   -7.1177    0.4411 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1163   -8.4237   -0.0461 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0777   -9.1388    0.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4151  -10.0836   -0.8951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5934  -10.7907   -0.7850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4469  -10.5577    0.2925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1066   -9.6098    1.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9247   -8.9089    1.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7155  -11.3169    0.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4423   -3.1387    1.9260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6944   -2.3324    1.9539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6118   -1.0431    2.4366 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6018   -0.5480    2.8939 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7367   -1.3469    2.8625 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6593   -2.6389    2.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5692  -11.0843    1.4898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7482  -11.7915    1.5986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0853  -12.7339    0.6365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2372  -12.9678   -0.4373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0591  -12.2603   -0.5542 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6803    0.7230    3.3681 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3758    6.4538    6.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4838    5.0095    5.7829 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1138    4.5330    5.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2218    3.0888    4.8028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8518    2.6123    4.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9598    1.1681    3.8227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2482  -13.4285    0.7460 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1639  -18.4579   -1.5985 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8234  -17.7806   -1.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5186  -16.7589   -0.7928 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1781  -16.0816   -1.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8733  -15.0600    0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5328  -14.3827   -0.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
 31 32  1  0
 30 31  1  0
 29 30  1  0
 28 29  1  0
 27 28  1  0
 26 32  1  0
 18 26  1  0
 38 39  1  0
 37 38  1  0
 36 37  1  0
 35 36  1  0
 34 35  1  0
 33 39  1  0
 23 33  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 11 14  1  0
  3 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 14 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 14  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  7  26  27  28  29  30  31  32
M  SBL   1  1   7
M  SMT   1 ^OC6H13
M  SBV   1   7    0.8250    0.0000
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  7  33  34  35  36  37  38  39
M  SBL   2  1  14
M  SMT   2 OC6H13
M  SBV   2  14   -0.5834   -0.5834
M  END
>  <MOL_ID>
molbank-2021-M1247-s004-mod

>  <DOI>
10.3390/M1247

$$$$

File : molbank-2021-M1247-s003.mol

 16 16  0  0  0  0  0  0  0  0999 V2000
    1.4284    1.2285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4296    2.0535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7158    2.4671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    2.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0006    1.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7132    0.8171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7120   -0.0079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4297   -3.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4284   -2.8821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7158   -2.4721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0019   -1.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0006   -0.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7170    3.2921    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
    1.4297    3.7021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0057    3.7042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0
 11 12  1  0
 10 11  1  0
  9 10  1  0
  8  9  1  0
  7 13  1  0
  6  7  1  0
 14 15  1  0
 14 16  1  0
  3 14  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  7   7   8   9  10  11  12  13
M  SBL   1  1   7
M  SMT   1 OC6H13
M  SBV   1   7    0.0013    0.8250
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  3  14  15  16
M  SBL   2  1  10
M  SMT   2 B(OH)2
M  SBV   2  10   -0.0013   -0.8250
M  END
>  <MOL_ID>
molbank-2021-M1247-s003

>  <DOI>
10.3390/M1247

$$$$

File : molbank-2021-M1247-s003-mod.mol

 16 16  0  0  0  0  0  0  0  0999 V2000
    1.1573    3.6581    0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1791    2.2813    0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0192    1.5658    0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2365    2.2485    0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2520    3.6253    0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0568    4.3354    0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0752    5.6921    0.0319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5624   12.2336    0.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7423   10.7142    0.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3698   10.0382    0.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5497    8.5188    0.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1772    7.8428    0.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3571    6.3235    0.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 B   0  0  0  0  0  0  0  0  0  0  0  0
    1.2413   -0.6973   -0.0135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2179   -0.7307    0.0098 O   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0
 11 12  1  0
 10 11  1  0
  9 10  1  0
  8  9  1  0
  7 13  1  0
  6  7  1  0
 14 15  1  0
 14 16  1  0
  3 14  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  7   7   8   9  10  11  12  13
M  SBL   1  1   7
M  SMT   1 OC6H13
M  SBV   1   7    0.0013    0.8250
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  3  14  15  16
M  SBL   2  1  10
M  SMT   2 B(OH)2
M  SBV   2  10   -0.0013   -0.8250
M  END
>  <MOL_ID>
molbank-2021-M1247-s003-mod

>  <DOI>
10.3390/M1247

$$$$

File : molbank-2021-M1247-s002.mol

 15 16  0  0  0  0  0  0  0  0999 V2000
   -0.7469   -0.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5719   -0.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9917   -0.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5865   -1.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7616   -1.5176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3418   -0.8074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4832   -0.8158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0666   -0.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8634   -0.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4468    0.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2333    0.9343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4364    1.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8530    0.5644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8166    1.5176    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8166   -0.7821    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 11 14  1  0
  3 15  1  0
M  END
>  <MOL_ID>
molbank-2021-M1247-s002

>  <DOI>
10.3390/M1247

$$$$

File : molbank-2021-M1247-s002-mod.mol

 15 16  0  0  0  0  0  0  0  0999 V2000
    0.7527    3.8533    1.8068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2270    3.1953    2.5240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5976    1.9093    2.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0043    1.2826    1.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9846    1.9355    0.3749 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3626    3.2247    0.7285 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3540    3.8881    0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3340    5.2820   -0.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5247    5.9890   -0.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5017    7.3663   -0.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2945    8.0422   -0.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1070    7.3408   -0.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1232    5.9631   -0.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2674    9.9283   -0.4276 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9345    1.0091    3.1618 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 11 14  1  0
  3 15  1  0
M  END
>  <MOL_ID>
molbank-2021-M1247-s002-mod

>  <DOI>
10.3390/M1247

$$$$

File : molbank-2021-M1248-s003.mol

 24 27  0  0  0  0  0  0  0  0999 V2000
    0.3497    0.6665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3497   -0.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0642   -0.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7787   -0.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7787    0.6665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0642    1.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5633   -0.4134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0482    0.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5633    0.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3647    1.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0792    0.6665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8329    1.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3849    0.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9724   -0.3255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1654   -0.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2099    0.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6224   -0.3255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2099   -1.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3849   -1.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0044    1.8090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5523   -0.7060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2681   -1.8090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8182   -1.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6224   -1.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  1  0
 22 23  2  0
  7 23  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  1 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 11  1  0
 13 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 12 20  2  0
 15 21  2  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  22  23  24
M  SBL   1  1   3
M  SMT   1 Ac
M  SBV   1   3   -0.2549    0.7846
M  END
>  <MOL_ID>
molbank-2021-M1248-s003

>  <DOI>
10.3390/M1248

$$$$

File : molbank-2021-M1248-s003-mod.mol

 24 27  0  0  0  0  0  0  0  0999 V2000
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0167    1.3783    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1651    2.0885    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3893    1.4179   -0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3973    0.0320   -0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2108   -0.6754   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6863    1.9405   -0.0229 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6665    0.8513   -0.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8335   -0.4408   -0.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2915   -0.7772    0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7243   -1.0203   -1.3676 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3802   -2.0987   -2.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0085   -1.9879   -3.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7319   -0.7783   -3.4141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5229   -0.1974   -2.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0106   -2.7791   -4.5655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7247   -2.3746   -5.6825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4342   -1.1884   -5.6689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4409   -0.3866   -4.5383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6717   -3.0105   -1.7183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9915    0.8490   -1.6705 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1038    4.0812   -0.0049 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9903    3.2535   -0.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4316    3.6933   -0.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  1  0
 22 23  2  0
  7 23  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  1 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 11  1  0
 13 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 12 20  2  0
 15 21  2  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  22  23  24
M  SBL   1  1   3
M  SMT   1 Ac
M  SBV   1   3   -0.2549    0.7846
M  END
>  <MOL_ID>
molbank-2021-M1248-s003-mod

>  <DOI>
10.3390/M1248

$$$$

File : molbank-2021-M1248-s002.mol

 11 12  0  0  0  0  0  0  0  0999 V2000
   -0.6348    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6348   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0797   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7942   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7942    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0797    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5788   -0.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0637   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5788    0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3492    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0637    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  1 10  1  0
 10 11  1  0
M  END
>  <MOL_ID>
molbank-2021-M1248-s002

>  <DOI>
10.3390/M1248

$$$$

File : molbank-2021-M1248-s002-mod.mol

 11 12  0  0  0  0  0  0  0  0999 V2000
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0229   -0.7034    1.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0412   -2.0820    1.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0394   -2.7827   -0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0189   -2.0718   -1.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0057   -0.6908   -1.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0561   -4.1603   -0.2408 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0468   -4.4370   -1.6798 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0218   -3.0561   -2.3554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0184    1.5028    0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3598    2.0112   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  1 10  1  0
 10 11  1  0
M  END
>  <MOL_ID>
molbank-2021-M1248-s002-mod

>  <DOI>
10.3390/M1248

$$$$

File : molbank-2021-M1245-s002.mol

 56 57  0  0  0  0  0  0  0  0999 V2000
    1.1162    6.3196   -3.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3747    5.2203   -2.6053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4891    4.7390   -1.7147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6465    5.4359   -1.4790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9137    6.5528   -2.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0318    6.9785   -3.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0603    7.2657   -2.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3829    8.2751   -2.5971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4886    4.9655   -0.5128 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8119    3.6383   -0.9592 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3439    2.4249   -1.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7673    1.2824   -0.5682 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2813   -0.0804   -1.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7180   -1.2273   -0.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2264   -2.4344   -0.7038 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6938   -3.5880   -0.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1227   -3.7291    1.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4575   -5.0846    2.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1107   -6.2114    1.1425 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5974   -6.1505   -0.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2545   -4.7927   -0.8886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1912   -6.4424    1.1417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3535   -5.1861    3.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0873   -7.2702   -1.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9369   -5.1224    2.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1099   -6.4541   -0.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8483    6.6851   -4.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3332    4.6951   -2.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2043    7.8826   -3.7275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7646    6.8753   -1.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2005    5.5904   -0.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7669    2.4627   -1.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7783    2.2812   -2.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8801    1.2718   -0.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3540    1.4599    0.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8324   -0.0718   -1.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6852   -0.2513   -2.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8302   -1.2624   -0.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2983   -1.0635    0.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8064   -3.5497   -0.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9854   -3.6124    1.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4993   -2.9178    2.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8506   -4.7283   -1.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7101   -4.7343   -1.9053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4509   -5.0849    3.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1725   -6.1616    3.8515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0819   -4.3793    4.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1910   -7.1473   -1.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2775   -7.2853   -2.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1102   -8.2751   -0.6381 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1131   -4.4806    3.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2483   -6.1560    2.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6488   -4.7288    1.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3984   -6.7110   -1.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7646   -5.5977   -0.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3983   -7.3168    0.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  6  2  0
  1 27  1  0
  2  3  2  0
  2 28  1  0
  3  4  1  0
  3 10  1  0
  4  5  2  0
  4  9  1  0
  5  6  1  0
  5  7  1  0
  6 29  1  0
  7  8  2  0
  7 30  1  0
  9 31  1  0
 10 11  1  0
 11 12  1  0
 11 32  1  0
 11 33  1  0
 12 13  1  0
 12 34  1  0
 12 35  1  0
 13 14  1  0
 13 36  1  0
 13 37  1  0
 14 15  1  0
 14 38  1  0
 14 39  1  0
 15 16  1  0
 17 16  1  0
 16 21  1  0
 16 40  1  0
 18 17  1  0
 17 41  1  0
 17 42  1  0
 19 18  1  0
 18 23  1  0
 18 25  1  0
 19 20  1  0
 19 22  1  0
 21 20  1  0
 20 24  1  0
 20 26  1  0
 21 43  1  0
 21 44  1  0
 23 45  1  0
 23 46  1  0
 23 47  1  0
 24 48  1  0
 24 49  1  0
 24 50  1  0
 25 51  1  0
 25 52  1  0
 25 53  1  0
 26 54  1  0
 26 55  1  0
 26 56  1  0
M  END
>  <MOL_ID>
molbank-2021-M1245-s002

>  <DOI>
10.3390/M1245

$$$$

File : molbank-2021-M1245-s002-mod.mol

 56 57  0  0  0  0  0  0  0  0999 V2000
    5.4509    6.6200  -11.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3562    6.0747   -9.9145 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4920    5.6447   -9.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7394    5.7632   -9.8559 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8356    6.3104  -11.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6757    6.7405  -11.8017 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1444    6.4372  -11.7966 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2240    6.9154  -12.9085 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8557    5.3476   -9.2060 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3895    5.1115   -8.0034 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0790    5.0257   -7.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1633    4.4045   -6.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7602    4.3126   -5.4416 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8445    3.6914   -4.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5340    3.6056   -3.4827 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    3.0347   -2.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3275    3.6309   -1.3917 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2517    3.0224    0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3172    1.5760   -0.0021 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2290    0.8916   -0.8947 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2916    1.5249   -2.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0110    0.9628    0.0073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1018    3.4406    0.6229 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7346   -0.5618   -1.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3553    3.6215    0.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6401    0.8227   -0.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5585    6.9524  -11.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3905    5.9852   -9.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7425    7.1662  -12.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0365    6.1046  -11.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0847    4.4225   -9.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4498    4.4041   -8.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6485    6.0245   -7.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7925    5.0261   -5.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5938    3.4057   -6.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1309    3.6910   -6.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3297    5.3114   -5.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4737    4.3130   -3.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2750    2.6926   -4.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4393    3.2519   -1.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3971    3.4292   -1.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4593    4.7125   -1.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3589    1.3266   -2.8153 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1188    1.0859   -2.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1716    3.0564    1.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1731    4.5281    0.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9156    3.0321    0.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7301   -0.5558   -1.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4078   -1.0969   -1.7381 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7173   -1.0580   -0.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3299    3.3194    0.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2807    4.7088    0.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2399    3.2620    1.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6088    0.2827    0.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3022    0.3033   -0.9916 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0124    1.8329   -0.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  6  2  0
  1 27  1  0
  2  3  2  0
  2 28  1  0
  3  4  1  0
  3 10  1  0
  4  5  2  0
  4  9  1  0
  5  6  1  0
  5  7  1  0
  6 29  1  0
  7  8  2  0
  7 30  1  0
  9 31  1  0
 10 11  1  0
 11 12  1  0
 11 32  1  0
 11 33  1  0
 12 13  1  0
 12 34  1  0
 12 35  1  0
 13 14  1  0
 13 36  1  0
 13 37  1  0
 14 15  1  0
 14 38  1  0
 14 39  1  0
 15 16  1  0
 17 16  1  0
 16 21  1  0
 16 40  1  0
 18 17  1  0
 17 41  1  0
 17 42  1  0
 19 18  1  0
 18 23  1  0
 18 25  1  0
 19 20  1  0
 19 22  1  0
 21 20  1  0
 20 24  1  0
 20 26  1  0
 21 43  1  0
 21 44  1  0
 23 45  1  0
 23 46  1  0
 23 47  1  0
 24 48  1  0
 24 49  1  0
 24 50  1  0
 25 51  1  0
 25 52  1  0
 25 53  1  0
 26 54  1  0
 26 55  1  0
 26 56  1  0
M  END
>  <MOL_ID>
molbank-2021-M1245-s002-mod

>  <DOI>
10.3390/M1245

$$$$

File : molbank-2021-M1244-s002.mol

 23 25  0  0  0  0  0  0  0  0999 V2000
   -2.7835   -0.3440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7835   -1.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0690   -1.5815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3546   -1.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3546   -0.3440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0690    0.0685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7415    0.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0770    0.9617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8975    0.8755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4495    1.4886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0655    0.0365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3204   -0.7481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1274   -0.9196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2316   -1.3612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3823   -1.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1893   -1.8758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7414   -1.2627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4864   -0.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6794   -0.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4245    0.4781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9765    1.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7216    1.8758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7835    0.9196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9  6  1  0
  9 10  2  0
  7 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 13  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
M  END
>  <MOL_ID>
molbank-2021-M1244-s002

>  <DOI>
10.3390/M1244

$$$$

File : molbank-2021-M1244-s002-mod.mol

 23 25  0  0  0  0  0  0  0  0999 V2000
   -2.7236    2.9512   -1.5916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5300    2.8147   -2.9506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4606    2.0810   -3.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5758    1.4777   -2.5557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7591    1.6077   -1.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8353    2.3466   -0.7001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0048    1.0942    0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7130    1.5837    1.1735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7725    2.3079    0.7723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5636    2.8524    1.5161 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4275    1.6321   -0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1986    1.0297    1.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6062    1.3899    1.3447 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6559    0.2472    1.8889 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2681    2.2063    0.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5877    2.5439    0.6241 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2686    2.0707    1.7346 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6319    1.2605    2.6535 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3009    0.9125    2.4701 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6574    0.0961    3.3951 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9610    0.1919    4.7047 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3535   -0.7715    5.6915 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7232    1.0534    5.0890 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9  6  1  0
  9 10  2  0
  7 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 13  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
M  END
>  <MOL_ID>
molbank-2021-M1244-s002-mod

>  <DOI>
10.3390/M1244

$$$$

File : molbank-2021-M1243-s012.mol

 85 93  0  0  0  0  0  0  0  0999 V2000
   -9.1537    5.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1537    4.7743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4392    4.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7247    4.7743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7247    5.5993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4392    6.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4392    3.5368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1537    3.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1537    2.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4392    1.8868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7247    2.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7247    3.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4392    6.8339    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4392    1.0646    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1537    6.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8682    6.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5826    6.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5826    5.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8682    5.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9208    4.7118    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0958    4.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9010    5.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9010    4.6883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6155    4.2758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3299    4.6883    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3299    5.5133    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6155    5.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6155    3.4508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9010    3.0383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9010    2.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6155    1.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3299    2.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3299    3.0383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6155    0.9787    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
    1.6155    6.6863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6443    7.2803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9010    6.3383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1865    6.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5279    6.3383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5279    5.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1865    5.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8346   -3.7865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8346   -4.6115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5491   -5.0240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2635   -4.6115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2635   -3.7865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5491   -3.3740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5491   -5.8490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8346   -6.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8346   -7.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5491   -7.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2635   -7.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2635   -6.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5491   -8.3211    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
    2.8346   -2.9615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1201   -2.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4057   -2.9615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4057   -3.7865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1201   -4.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8766   -3.2345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411   -2.4808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7206   -2.5670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1273    5.3181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1273    4.4931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8418    4.0806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5563    4.4931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5563    5.3181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8418    5.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8418    3.2556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1273    2.8431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1273    2.0181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8418    1.6056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5563    2.0181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5563    2.8431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8418    0.7835    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
    8.8418    6.4911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8706    7.0851    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1273    6.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4129    6.5556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6984    6.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6984    5.3181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4129    4.9056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8706    7.9101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5826    8.3211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1586    8.3211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  3  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  6 13  2  0
 10 14  1  0
  1 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19  1  1  0
 20 21  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 22  1  0
 24 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 28  1  0
 31 34  1  0
 27 35  2  0
 35 36  1  4
 22 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 22  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 42  1  0
 44 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  2  0
 53 48  1  0
 51 54  1  0
 42 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 42  1  0
 46 60  1  0
 60 61  2  0
 61 62  1  0
 62 47  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 63  1  0
 65 69  1  0
 69 70  2  0
 70 71  1  0
 71 72  2  0
 72 73  1  0
 73 74  2  0
 74 69  1  0
 72 75  1  0
 68 76  2  0
 76 77  1  4
 63 78  1  0
 78 79  1  0
 79 80  1  0
 80 81  1  0
 81 82  1  0
 82 63  1  0
 77 83  2  0
 83 84  1  0
 83 85  1  0
A   21
NH2*H2O
M  END
>  <MOL_ID>
molbank-2021-M1243-s012

>  <DOI>
10.3390/M1243

$$$$

File : molbank-2021-M1243-s012-mod.mol

 85 93  0  0  0  0  0  0  0  0999 V2000
   -2.9029    1.5568    0.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9265    3.0865    0.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8907    3.5730    1.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9639    2.9096    1.3771 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2650    1.7018    0.7421 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3191    1.0386    0.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6058    4.8283    1.8158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4898    5.2937    2.7922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2169    6.4687    3.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0707    7.1860    3.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1903    6.7308    2.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4477    5.5547    1.5282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7222   -0.3843   -0.8130 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7693    8.5140    3.9280 R   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1881    1.0634   -1.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7523    1.5925   -1.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0127    1.0858    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7285    1.5790    1.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1640    1.0500    1.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9873   13.9877   10.1367 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6749   13.5140    8.9280 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8292   21.2209   16.9667 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1302   21.8267   16.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0528   23.3258   16.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9501   23.9906   16.4604 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6964   23.3610   16.4879 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6721   21.9705   16.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3172   24.0837   16.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2982   25.4808   16.4451 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4852   26.1833   16.4375 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6927   25.5077   16.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7193   24.1242   16.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5403   23.4084   16.4221 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0307   26.3097   16.4139 R   0  0  0  0  0  0  0  0  0  0  0  0
   11.7232   21.3635   15.7016 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6749   22.1015   15.1367 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7665   21.3707   18.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9340   20.6126   19.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8460   19.1324   18.7444 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9158   18.9877   17.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7488   19.7445   16.5842 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7250   33.8413   27.7048 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2818   33.3301   27.7149 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4043   34.1209   26.7883 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5780   35.3871   26.5547 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.6621   36.0335   27.1483 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.6917   35.3468   27.7137 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2927   33.4278   26.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4540   34.1291   25.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4165   33.4741   24.6115 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2058   32.1255   24.8387 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0325   31.4245   25.6988 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0768   32.0653   26.3321 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0307   31.3919   24.1213 R   0  0  0  0  0  0  0  0  0  0  0  0
   32.4361   33.3467   26.4452 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4550   31.8165   26.4375 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1949   31.3097   27.6773 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4789   31.8031   28.9362 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4594   33.3331   28.9453 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9669   37.3777   27.3264 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.0943   37.4150   27.9630 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.5191   36.2188   28.1925 N   0  0  0  0  0  0  0  0  0  0  0  0
   45.8076   46.9482   37.5896 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.6185   47.7880   37.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.4013   46.9229   36.9582 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.4460   45.6450   36.7991 N   0  0  0  0  0  0  0  0  0  0  0  0
   44.6553   44.9342   36.7897 N   0  0  0  0  0  0  0  0  0  0  0  0
   45.8261   45.6659   36.7824 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.0787   47.5742   36.9780 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.9179   46.8105   36.8323 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.6841   47.4266   36.8517 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.5943   48.7978   37.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.7396   49.5607   37.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.9800   48.9574   37.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.1949   49.4870   37.0351 R   0  0  0  0  0  0  0  0  0  0  0  0
   46.8828   45.2776   36.1212 N   0  0  0  0  0  0  0  0  0  0  0  0
   46.8511   44.0839   35.3886 N   0  0  0  0  0  0  0  0  0  0  0  0
   45.6541   46.6147   39.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.6363   47.9100   39.8874 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.9444   48.6709   39.6623 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.0906   49.0085   38.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.1086   47.7145   37.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.8982   43.6991   34.7334 C   0  0  0  0  0  0  0  0  0  0  0  0
   49.1519   44.5349   34.7583 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.8641   42.4150   33.9453 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  3  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  6 13  2  0
 10 14  1  0
  1 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19  1  1  0
 20 21  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 22  1  0
 24 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 28  1  0
 31 34  1  0
 27 35  2  0
 35 36  1  0
 22 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 22  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 42  1  0
 44 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  2  0
 53 48  1  0
 51 54  1  0
 42 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 42  1  0
 46 60  1  0
 60 61  2  0
 61 62  1  0
 62 47  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 63  1  0
 65 69  1  0
 69 70  2  0
 70 71  1  0
 71 72  2  0
 72 73  1  0
 73 74  2  0
 74 69  1  0
 72 75  1  0
 68 76  2  0
 76 77  1  0
 63 78  1  0
 78 79  1  0
 79 80  1  0
 80 81  1  0
 81 82  1  0
 82 63  1  0
 77 83  2  0
 83 84  1  0
 83 85  1  0
A   21
NH2*H2O
M  END
>  <MOL_ID>
molbank-2021-M1243-s012-mod

>  <DOI>
10.3390/M1243

$$$$

File : molbank-2021-M1243-s011.mol

 23 25  0  0  0  0  0  0  0  0999 V2000
   -0.5132    0.7658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5132   -0.0592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2013   -0.4717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9158   -0.0592    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9158    0.7658    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2013    1.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2013   -1.2967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5132   -1.7092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5132   -2.5342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2013   -2.9467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9158   -2.5342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9158   -1.7092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2013   -3.7688    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2013    1.9388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2301    2.5328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5132    1.5908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2276    2.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9421    1.5908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9421    0.7658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2276    0.3533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2301    3.3578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9421    3.7688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5181    3.7688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  3  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 10 13  1  0
  6 14  2  0
 14 15  1  4
  1 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20  1  1  0
 15 21  2  0
 21 22  1  0
 21 23  1  0
M  END
>  <MOL_ID>
molbank-2021-M1243-s011

>  <DOI>
10.3390/M1243

$$$$

File : molbank-2021-M1243-s011-mod.mol

 23 25  0  0  0  0  0  0  0  0999 V2000
    1.1412    2.9797    0.8073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0479    3.8196    0.3366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2651    2.9546    0.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2204    1.6766    0.0168 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0111    0.9658    0.0074 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1596    1.6975    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5876    3.6059    0.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7483    2.8418    0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9821    3.4573    0.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0724    4.8296    0.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9258    5.5928    0.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6860    4.9891    0.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6296    5.5965    0.2560 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2163    1.3091   -0.6612 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1846    0.1154   -1.3939 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9877    2.6462    2.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9699    3.9414    3.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2781    4.7023    2.8802 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    5.0399    1.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4422    3.7460    0.5779 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2316   -0.2693   -2.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4853    0.5665   -2.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1975   -1.5534   -2.8373 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  3  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 10 13  1  0
  6 14  2  0
 14 15  1  0
  1 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20  1  1  0
 15 21  2  0
 21 22  1  0
 21 23  1  0
M  END
>  <MOL_ID>
molbank-2021-M1243-s011-mod

>  <DOI>
10.3390/M1243

$$$$

File : molbank-2021-M1243-s010.mol

  0  0  0  0  0  0  0  0  0  0999 V2000
M  END
>  <MOL_ID>
molbank-2021-M1243-s010

>  <DOI>
10.3390/M1243

$$$$

File : molbank-2021-M1243-s010-mod.mol

  0  0  0  0  0  0  0  0  0  0999 V2000
M  END
>  <MOL_ID>
molbank-2021-M1243-s010-mod

>  <DOI>
10.3390/M1243

$$$$

File : molbank-2021-M1243-s009.mol

  0  0  0  0  0  0  0  0  0  0999 V2000
M  END
>  <MOL_ID>
molbank-2021-M1243-s009

>  <DOI>
10.3390/M1243

$$$$

File : molbank-2021-M1243-s009-mod.mol

  0  0  0  0  0  0  0  0  0  0999 V2000
M  END
>  <MOL_ID>
molbank-2021-M1243-s009-mod

>  <DOI>
10.3390/M1243

$$$$

File : molbank-2021-M1243-s008.mol

  0  0  0  0  0  0  0  0  0  0999 V2000
M  END
>  <MOL_ID>
molbank-2021-M1243-s008

>  <DOI>
10.3390/M1243

$$$$

File : molbank-2021-M1243-s008-mod.mol

  0  0  0  0  0  0  0  0  0  0999 V2000
M  END
>  <MOL_ID>
molbank-2021-M1243-s008-mod

>  <DOI>
10.3390/M1243

$$$$

File : molbank-2021-M1243-s007.mol

  0  0  0  0  0  0  0  0  0  0999 V2000
M  END
>  <MOL_ID>
molbank-2021-M1243-s007

>  <DOI>
10.3390/M1243

$$$$

File : molbank-2021-M1243-s007-mod.mol

  0  0  0  0  0  0  0  0  0  0999 V2000
M  END
>  <MOL_ID>
molbank-2021-M1243-s007-mod

>  <DOI>
10.3390/M1243

$$$$

File : molbank-2021-M1243-s006.mol

 23 25  0  0  0  0  0  0  0  0999 V2000
   -0.5132    0.7658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5132   -0.0592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2013   -0.4717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9158   -0.0592    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9158    0.7658    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2013    1.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2013   -1.2967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5132   -1.7092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5132   -2.5342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2013   -2.9467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9158   -2.5342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9158   -1.7092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2013   -3.7688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2013    1.9388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2301    2.5328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5132    1.5908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2276    2.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9421    1.5908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9421    0.7658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2276    0.3533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2301    3.3578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9421    3.7688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5181    3.7688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  3  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 10 13  1  0
  6 14  2  0
 14 15  1  4
  1 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20  1  1  0
 15 21  2  0
 21 22  1  0
 21 23  1  0
M  END
>  <MOL_ID>
molbank-2021-M1243-s006

>  <DOI>
10.3390/M1243

$$$$

File : molbank-2021-M1243-s006-mod.mol

 23 25  0  0  0  0  0  0  0  0999 V2000
    1.1395    3.5797    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0138    4.0276    1.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2625    3.1958    1.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3769    2.0321    0.7103 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3335    1.4353   -0.0067 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1047    2.0649    0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4244    3.7434    1.9734 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6078    3.0059    2.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6908    3.5247    2.7399 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6073    4.7722    3.3327 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4386    5.5084    3.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3493    5.0047    2.5695 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7951    5.3321    4.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0169    1.3968    0.0097 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7355    4.0823   -1.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7706    5.6124   -1.2949 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3487    6.1534   -1.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2416    5.6523    0.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2779    4.1223    0.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1094   -0.6661    0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4245    0.0696    0.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0889   -2.1729    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  3  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 10 13  1  0
  6 14  2  0
 14 15  1  0
  1 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20  1  1  0
 15 21  2  0
 21 22  1  0
 21 23  1  0
M  END
>  <MOL_ID>
molbank-2021-M1243-s006-mod

>  <DOI>
10.3390/M1243

$$$$

File : molbank-2021-M1243-s005.mol

  0  0  0  0  0  0  0  0  0  0999 V2000
M  END
>  <MOL_ID>
molbank-2021-M1243-s005

>  <DOI>
10.3390/M1243

$$$$

File : molbank-2021-M1243-s005-mod.mol

  0  0  0  0  0  0  0  0  0  0999 V2000
M  END
>  <MOL_ID>
molbank-2021-M1243-s005-mod

>  <DOI>
10.3390/M1243

$$$$

File : molbank-2021-M1243-s004.mol

  0  0  0  0  0  0  0  0  0  0999 V2000
M  END
>  <MOL_ID>
molbank-2021-M1243-s004

>  <DOI>
10.3390/M1243

$$$$

File : molbank-2021-M1243-s004-mod.mol

  0  0  0  0  0  0  0  0  0  0999 V2000
M  END
>  <MOL_ID>
molbank-2021-M1243-s004-mod

>  <DOI>
10.3390/M1243

$$$$

File : molbank-2021-M1243-s003.mol

  0  0  0  0  0  0  0  0  0  0999 V2000
M  END
>  <MOL_ID>
molbank-2021-M1243-s003

>  <DOI>
10.3390/M1243

$$$$

File : molbank-2021-M1243-s003-mod.mol

  0  0  0  0  0  0  0  0  0  0999 V2000
M  END
>  <MOL_ID>
molbank-2021-M1243-s003-mod

>  <DOI>
10.3390/M1243

$$$$

File : molbank-2021-M1243-s002.mol

  0  0  0  0  0  0  0  0  0  0999 V2000
M  END
>  <MOL_ID>
molbank-2021-M1243-s002

>  <DOI>
10.3390/M1243

$$$$

File : molbank-2021-M1243-s002-mod.mol

  0  0  0  0  0  0  0  0  0  0999 V2000
M  END
>  <MOL_ID>
molbank-2021-M1243-s002-mod

>  <DOI>
10.3390/M1243

$$$$

File : molbank-2021-M1242-s002.mol

 20 22  0  0  0  0  0  0  0  0999 V2000
   -2.5778   -0.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5778   -1.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8658   -1.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1538   -1.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1538   -0.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8658   -0.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3719   -1.6780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1114   -1.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3719   -0.3478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9335   -1.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3446   -1.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1667   -1.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5778   -1.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1667   -0.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3446   -0.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9335    0.4111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3446    1.1231    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6326    1.5341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0565    0.7120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7556    1.8350    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  2  0
 17 20  1  0
M  END
>  <MOL_ID>
molbank-2021-M1242-s002

>  <DOI>
10.3390/M1242

$$$$

File : molbank-2021-M1242-s002-mod.mol

 20 22  0  0  0  0  0  0  0  0999 V2000
    7.9184   -2.2733   -0.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2360   -3.4805   -0.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8590   -3.5032   -0.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1467   -2.3019   -0.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8422   -1.0816   -0.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2279   -1.0785   -0.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8235   -1.9967   -0.0463 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6922   -0.6937   -0.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9046   -0.1078   -0.0519 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4038    0.0271   -0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2023   -0.6832   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0167    1.3801    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1659    2.0949    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3805    1.4281   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5430    2.1292   -0.0205 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0597    2.4564   -1.4142 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4133    2.8589   -1.2560 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6618    1.3802   -2.2525 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2567    3.7538   -1.9278 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  2  0
 17 20  1  0
M  END
>  <MOL_ID>
molbank-2021-M1242-s002-mod

>  <DOI>
10.3390/M1242

$$$$

File : molbank-2021-M1241-s002.mol

 28 31  0  0  0  0  0  0  0  0999 V2000
   -0.3574    0.7265    0.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6548   -0.1025    0.2270 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1786   -1.3728    0.4616 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1084   -1.2774    0.6992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4871    0.0279    0.6256 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9216   -2.3032    0.9714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2649    2.5258    0.1090 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6508    0.4959    0.7976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3103    1.1296   -0.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5924    1.6453   -0.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2149    1.5271    1.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5555    0.8934    2.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2734    0.3778    2.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3869   -3.5478    1.3039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2353   -4.6180    1.5877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6183   -4.4435    1.5391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1530   -3.1989    1.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3046   -2.1287    0.9228 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5173    2.5200   -0.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9912    3.9453   -0.4859 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4614    3.9391   -0.7679 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7368    4.7301    0.6477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5909    2.0806    1.3800 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9398    4.4215   -1.9861 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3097    4.4156   -2.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2010    3.9274   -1.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7226    3.4450   -0.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3527    3.4509    0.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  4  3  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  1  1  0  0  0  0
  5  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 18  2  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  1  0  0  0
 21 24  1  0  0  0  0
 21 28  2  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2021-M1241-s002

>  <DOI>
10.3390/M1241

$$$$

File : molbank-2021-M1241-s002-mod.mol

 28 31  0  0  0  0  0  0  0  0999 V2000
   -2.7587   -2.3546   -0.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3339   -1.2261    0.2084 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4558   -0.2929    0.3037 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2658   -0.7637    0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4215   -2.1011   -0.2819 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5603   -3.9041   -0.3903 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4195   -3.0114   -0.6457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1138   -4.0790    0.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8736   -4.9746   -0.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5572   -4.8089   -1.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2550   -3.7465   -2.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2652   -2.8504   -1.8426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0169    1.3917    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1702    2.0946    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3776    1.4191   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4034    0.0357   -0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2237   -0.6793   -0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2700   -3.4352   -0.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1779   -4.6571   -0.1795 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6148   -4.2415    0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8349   -5.6326    0.8067 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6340   -5.7878   -1.7560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4212   -4.0372   -1.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7393   -3.6560   -0.9327 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2511   -3.4794    0.3392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4451   -3.6851    1.4433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1281   -4.0701    1.2755 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  4  3  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  1  1  0  0  0  0
  5  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 18  2  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 24  1  0  0  0  0
 21 28  2  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2021-M1241-s002-mod

>  <DOI>
10.3390/M1241

$$$$

File : molbank-2021-M1240-s003.mol

 45 50  0  0  0  0  0  0  0  0999 V2000
   -2.2311   -2.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2415   -3.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5324   -3.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8127   -3.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8022   -2.3342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5114   -1.9127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0826   -1.9308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0721   -1.1059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6475   -0.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6580    0.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0512    0.5440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7708    0.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7813   -0.6843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2781    0.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9521    1.4245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1306    1.3487    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4800    0.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1996    0.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0828    0.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3736    2.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1986    2.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6201    2.8324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2167    3.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3918    3.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9702    2.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3277   -0.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1325   -0.4846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6922    0.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4473    0.9092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6426    1.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9088    0.5803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6285    0.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6389   -0.6481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9298   -1.0696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2101   -0.6662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8614    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3725   -0.2900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3586   -1.0515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3690   -1.8735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3377    0.5984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0548    0.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0071    1.5152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7629    2.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4970   -0.0604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0548    0.5436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 38 39  1  0
 33 38  1  0
 40 41  1  0
 32 40  1  0
 42 43  1  0
 29 42  1  0
 44 45  1  0
 28 44  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  8  1  0
 10 14  1  0
 14 15  1  0
 15 16  1  0
 16 11  2  0
 12 17  2  0
 17 18  1  0
 15 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 19 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 19  1  0
 18 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 18  1  0
 10  9  1  1
 14 19  1  6
 14 36  1  1
 10 37  1  6
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  38  39
M  SBL   1  1   2
M  SMT   1 ^OCH3
M  SBV   1   2    0.7196    0.4034
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  40  41
M  SBL   2  1   4
M  SMT   2 ^OCH3
M  SBV   2   4    0.7092   -0.4215
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  2  42  43
M  SBL   3  1   6
M  SMT   3 OCH3
M  SBV   3   6   -0.5598   -0.6060
M  STY  1   4 SUP
M  SLB  1   4   4
M  SAL   4  2  44  45
M  SBL   4  1   8
M  SMT   4 OCH3
M  SBV   4   8   -0.8047    0.1818
M  END
>  <MOL_ID>
molbank-2021-M1240-s003

>  <DOI>
10.3390/M1240

$$$$

File : molbank-2021-M1240-s003-mod.mol

 45 50  0  0  0  0  0  0  0  0999 V2000
    6.8817    5.0390    3.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0930    6.1476    3.3273 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7233    6.0726    3.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1422    4.8889    2.7421 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9310    3.7804    2.4968 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3002    3.8541    2.6719 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2975    2.4900    2.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3705    2.3955    0.5804 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1380    1.0202    0.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7076    0.6287    0.5081 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8040    1.6011   -0.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1568    2.9665   -0.3853 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5492    3.4156   -0.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3030   -0.7253   -0.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9262   -0.4425   -0.5660 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8108    0.9436   -0.7305 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2438    3.8604   -0.8189 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6169    5.2749   -0.9781 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3060   -1.8089    0.9488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0742   -1.3858   -0.8000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3282   -0.9772   -1.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3158   -1.9140   -1.4701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0587   -3.2575   -1.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8123   -3.6678   -0.8283 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1821   -2.7374   -0.6002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -1.8557    1.8954 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2982   -2.8480    2.8585 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3063   -3.7980    2.8760 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3195   -3.7508    1.9227 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3122   -2.7574    0.9573 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7882    6.2803   -0.4697 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1443    7.6070   -0.6219 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3260    7.9405   -1.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1491    6.9438   -1.7848 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8041    5.6176   -1.6332 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9524   -0.9898   -0.9331 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5394    0.6604    1.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6739    9.2463   -1.4289 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8983    9.5177   -2.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3412    8.5873   -0.1285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8546    8.1734    0.5355 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3113   -4.6811    1.9358 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3177   -4.5707    0.9274 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3063   -4.7742    3.8228 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2356   -4.7603    4.7691 C   0  0  0  0  0  0  0  0  0  0  0  0
 38 39  1  0
 33 38  1  0
 40 41  1  0
 32 40  1  0
 42 43  1  0
 29 42  1  0
 44 45  1  0
 28 44  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  8  1  0
 10 14  1  0
 14 15  1  0
 15 16  1  0
 16 11  2  0
 12 17  2  0
 17 18  1  0
 15 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 19 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 19  1  0
 18 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 18  1  0
 10  9  1  0
 14 19  1  0
 14 36  1  0
 10 37  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  38  39
M  SBL   1  1   2
M  SMT   1 ^OCH3
M  SBV   1   2    0.7196    0.4034
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  40  41
M  SBL   2  1   4
M  SMT   2 ^OCH3
M  SBV   2   4    0.7092   -0.4215
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  2  42  43
M  SBL   3  1   6
M  SMT   3 OCH3
M  SBV   3   6   -0.5598   -0.6060
M  STY  1   4 SUP
M  SLB  1   4   4
M  SAL   4  2  44  45
M  SBL   4  1   8
M  SMT   4 OCH3
M  SBV   4   8   -0.8047    0.1818
M  END
>  <MOL_ID>
molbank-2021-M1240-s003-mod

>  <DOI>
10.3390/M1240

$$$$

File : molbank-2021-M1240-s002.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 45 50 4 0 0
M  V30 BEGIN ATOM
M  V30 1 C -2.231064 -2.316070 0.000000 0
M  V30 2 C -2.241535 -3.141003 0.000000 0
M  V30 3 C -1.532358 -3.562539 0.000000 0
M  V30 4 C -0.812709 -3.159141 0.000000 0
M  V30 5 C -0.802237 -2.334208 0.000000 0
M  V30 6 C -1.511414 -1.912672 0.000000 0
M  V30 7 C -0.082588 -1.930810 0.000000 0
M  V30 8 N -0.072116 -1.105876 0.000000 0
M  V30 9 C 0.647534 -0.702478 0.000000 0
M  V30 10 C 0.658005 0.122455 0.000000 0
M  V30 11 C -0.051172 0.543991 0.000000 0
M  V30 12 C -0.770821 0.140593 0.000000 0
M  V30 13 C -0.781293 -0.684340 0.000000 0
M  V30 14 C 1.278057 0.666662 0.000000 0
M  V30 15 N 0.952094 1.424535 0.000000 0
M  V30 16 N 0.130584 1.348721 0.000000 0
M  V30 17 C -1.479999 0.562129 0.000000 0
M  V30 18 C -2.199648 0.158731 0.000000 0
M  V30 19 C 2.082787 0.484905 0.000000 0
M  V30 20 C 1.373629 2.133712 0.000000 0
M  V30 21 C 2.198563 2.123241 0.000000 0
M  V30 22 C 2.620099 2.832418 0.000000 0
M  V30 23 C 2.216701 3.552067 0.000000 0
M  V30 24 C 1.391767 3.562539 0.000000 0
M  V30 25 C 0.970232 2.853362 0.000000 0
M  V30 26 C 2.327746 -0.302890 0.000000 0
M  V30 27 C 3.132476 -0.484646 0.000000 0
M  V30 28 C 3.692246 0.121392 0.000000 0
M  V30 29 C 3.447287 0.909187 0.000000 0
M  V30 30 C 2.642558 1.090943 0.000000 0
M  V30 31 C -2.908826 0.580267 0.000000 0
M  V30 32 C -3.628475 0.176869 0.000000 0
M  V30 33 C -3.638947 -0.648065 0.000000 0
M  V30 34 C -2.929769 -1.069600 0.000000 0
M  V30 35 C -2.210120 -0.666203 0.000000 0
M  V30 36 H 1.861420 1.250025 0.000000 0
M  V30 37 H 1.372475 -0.290045 0.000000 0
M  V30 38 O -4.358596 -1.051462 0.000000 0
M  V30 39 C -4.369031 -1.873532 0.000000 0
M  V30 40 O -4.337653 0.598405 0.000000 0
M  V30 41 C -5.054803 0.196407 0.000000 0
M  V30 42 O 4.007057 1.515225 0.000000 0
M  V30 43 C 3.762949 2.300284 0.000000 0
M  V30 44 O 4.496976 -0.060364 0.000000 0
M  V30 45 C 5.054803 0.543570 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 38 39
M  V30 2 1 33 38
M  V30 3 1 40 41
M  V30 4 1 32 40
M  V30 5 1 42 43
M  V30 6 1 29 42
M  V30 7 1 44 45
M  V30 8 1 28 44
M  V30 9 2 1 2
M  V30 10 1 2 3
M  V30 11 2 3 4
M  V30 12 1 4 5
M  V30 13 2 5 6
M  V30 14 1 6 1
M  V30 15 1 5 7
M  V30 16 1 7 8
M  V30 17 1 8 9
M  V30 18 1 10 11
M  V30 19 1 11 12
M  V30 20 1 12 13
M  V30 21 1 13 8
M  V30 22 1 10 14
M  V30 23 1 14 15
M  V30 24 1 15 16
M  V30 25 2 16 11
M  V30 26 2 12 17
M  V30 27 1 17 18
M  V30 28 1 15 20
M  V30 29 2 20 21
M  V30 30 1 21 22
M  V30 31 2 22 23
M  V30 32 1 23 24
M  V30 33 2 24 25
M  V30 34 1 25 20
M  V30 35 2 19 26
M  V30 36 1 26 27
M  V30 37 2 27 28
M  V30 38 1 28 29
M  V30 39 2 29 30
M  V30 40 1 30 19
M  V30 41 2 18 31
M  V30 42 1 31 32
M  V30 43 2 32 33
M  V30 44 1 33 34
M  V30 45 2 34 35
M  V30 46 1 35 18
M  V30 47 1 10 9 CFG=1
M  V30 48 1 14 19 CFG=3
M  V30 49 1 14 36 CFG=1
M  V30 50 1 10 37 CFG=3
M  V30 END BOND
M  V30 BEGIN SGROUP
M  V30 1 SUP 1 ATOMS=(2 38 39) XBONDS=(1 2) LABEL="^OCH3" CSTATE=(4 2 -
M  V30 0.719649 0.403398 0)
M  V30 2 SUP 2 ATOMS=(2 40 41) XBONDS=(1 4) LABEL="^OCH3" CSTATE=(4 4 -
M  V30 0.709178 -0.421536 0)
M  V30 3 SUP 3 ATOMS=(2 42 43) XBONDS=(1 6) LABEL=OCH3 CSTATE=(4 6 -0.559771 -
M  V30 -0.606038 0)
M  V30 4 SUP 4 ATOMS=(2 44 45) XBONDS=(1 8) LABEL=OCH3 CSTATE=(4 8 -0.804730 -
M  V30 0.181756 0)
M  V30 END SGROUP
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2021-M1240-s002

>  <DOI>
10.3390/M1240

$$$$

File : molbank-2021-M1240-s002-mod.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 45 50 4 0 0
M  V30 BEGIN ATOM
M  V30 1 C -2.231064 -2.316070 0.000000 0
M  V30 2 C -2.241535 -3.141003 0.000000 0
M  V30 3 C -1.532358 -3.562539 0.000000 0
M  V30 4 C -0.812709 -3.159141 0.000000 0
M  V30 5 C -0.802237 -2.334208 0.000000 0
M  V30 6 C -1.511414 -1.912672 0.000000 0
M  V30 7 C -0.082588 -1.930810 0.000000 0
M  V30 8 N -0.072116 -1.105876 0.000000 0
M  V30 9 C 0.647534 -0.702478 0.000000 0
M  V30 10 C 0.658005 0.122455 0.000000 0
M  V30 11 C -0.051172 0.543991 0.000000 0
M  V30 12 C -0.770821 0.140593 0.000000 0
M  V30 13 C -0.781293 -0.684340 0.000000 0
M  V30 14 C 1.278057 0.666662 0.000000 0
M  V30 15 N 0.952094 1.424535 0.000000 0
M  V30 16 N 0.130584 1.348721 0.000000 0
M  V30 17 C -1.479999 0.562129 0.000000 0
M  V30 18 C -2.199648 0.158731 0.000000 0
M  V30 19 C 2.082787 0.484905 0.000000 0
M  V30 20 C 1.373629 2.133712 0.000000 0
M  V30 21 C 2.198563 2.123241 0.000000 0
M  V30 22 C 2.620099 2.832418 0.000000 0
M  V30 23 C 2.216701 3.552067 0.000000 0
M  V30 24 C 1.391767 3.562539 0.000000 0
M  V30 25 C 0.970232 2.853362 0.000000 0
M  V30 26 C 2.327746 -0.302890 0.000000 0
M  V30 27 C 3.132476 -0.484646 0.000000 0
M  V30 28 C 3.692246 0.121392 0.000000 0
M  V30 29 C 3.447287 0.909187 0.000000 0
M  V30 30 C 2.642558 1.090943 0.000000 0
M  V30 31 C -2.908826 0.580267 0.000000 0
M  V30 32 C -3.628475 0.176869 0.000000 0
M  V30 33 C -3.638947 -0.648065 0.000000 0
M  V30 34 C -2.929769 -1.069600 0.000000 0
M  V30 35 C -2.210120 -0.666203 0.000000 0
M  V30 36 H 1.861420 1.250025 0.000000 0
M  V30 37 H 1.372475 -0.290045 0.000000 0
M  V30 38 O -4.358596 -1.051462 0.000000 0
M  V30 39 C -4.369031 -1.873532 0.000000 0
M  V30 40 O -4.337653 0.598405 0.000000 0
M  V30 41 C -5.054803 0.196407 0.000000 0
M  V30 42 O 4.007057 1.515225 0.000000 0
M  V30 43 C 3.762949 2.300284 0.000000 0
M  V30 44 O 4.496976 -0.060364 0.000000 0
M  V30 45 C 5.054803 0.543570 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 38 39
M  V30 2 1 33 38
M  V30 3 1 40 41
M  V30 4 1 32 40
M  V30 5 1 42 43
M  V30 6 1 29 42
M  V30 7 1 44 45
M  V30 8 1 28 44
M  V30 9 2 1 2
M  V30 10 1 2 3
M  V30 11 2 3 4
M  V30 12 1 4 5
M  V30 13 2 5 6
M  V30 14 1 6 1
M  V30 15 1 5 7
M  V30 16 1 7 8
M  V30 17 1 8 9
M  V30 18 1 10 11
M  V30 19 1 11 12
M  V30 20 1 12 13
M  V30 21 1 13 8
M  V30 22 1 10 14
M  V30 23 1 14 15
M  V30 24 1 15 16
M  V30 25 2 16 11
M  V30 26 2 12 17
M  V30 27 1 17 18
M  V30 28 1 15 20
M  V30 29 2 20 21
M  V30 30 1 21 22
M  V30 31 2 22 23
M  V30 32 1 23 24
M  V30 33 2 24 25
M  V30 34 1 25 20
M  V30 35 2 19 26
M  V30 36 1 26 27
M  V30 37 2 27 28
M  V30 38 1 28 29
M  V30 39 2 29 30
M  V30 40 1 30 19
M  V30 41 2 18 31
M  V30 42 1 31 32
M  V30 43 2 32 33
M  V30 44 1 33 34
M  V30 45 2 34 35
M  V30 46 1 35 18
M  V30 47 1 10 9 CFG=1
M  V30 48 1 14 19 CFG=3
M  V30 49 1 14 36 CFG=1
M  V30 50 1 10 37 CFG=3
M  V30 END BOND
M  V30 BEGIN SGROUP
M  V30 1 SUP 1 ATOMS=(2 38 39) XBONDS=(1 2) LABEL="^OCH3" CSTATE=(4 2 -
M  V30 0.719649 0.403398 0)
M  V30 2 SUP 2 ATOMS=(2 40 41) XBONDS=(1 4) LABEL="^OCH3" CSTATE=(4 4 -
M  V30 0.709178 -0.421536 0)
M  V30 3 SUP 3 ATOMS=(2 42 43) XBONDS=(1 6) LABEL=OCH3 CSTATE=(4 6 -0.559771 -
M  V30 -0.606038 0)
M  V30 4 SUP 4 ATOMS=(2 44 45) XBONDS=(1 8) LABEL=OCH3 CSTATE=(4 8 -0.804730 -
M  V30 0.181756 0)
M  V30 END SGROUP
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2021-M1240-s002-mod

>  <DOI>
10.3390/M1240

$$$$

File : molbank-2021-M1239-s002.mol

 25 26  0  0  0  0  0  0  0  0999 V2000
   -5.1284    0.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1284   -0.2345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4140   -0.6470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6995   -0.2345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6995    0.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4140    1.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9850    1.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2706    0.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5561    1.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8416    0.5905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5561    1.8280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1271    1.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5873    0.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3018    1.0030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5873   -0.2345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0163    0.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0163   -0.2345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7307   -0.6470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4452   -0.2345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4452    0.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7307    1.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4140   -0.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1284   -0.1780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4140   -1.4155    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1284   -1.8280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 22 23  1  0
 22 24  2  0
 19 22  1  0
 24 25  1  0
M  END
>  <MOL_ID>
molbank-2021-M1239-s002

>  <DOI>
10.3390/M1239

$$$$

File : molbank-2021-M1239-s002-mod.mol

 25 26  0  0  0  0  0  0  0  0999 V2000
   12.8381    3.2660   -0.9096 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1142    2.7451   -1.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3111    1.3754   -1.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2353    0.5186   -0.9613 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9427    1.0371   -0.8337 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7516    2.4224   -0.8143 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7890    0.1296   -0.7263 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5436    0.6336   -0.6032 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3972   -0.2681   -0.4965 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1519    0.2358   -0.3735 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5666   -1.4723   -0.5187 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0791   -0.7030   -0.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7734    0.0382   -0.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6177   -0.6466   -0.0355 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7626    1.2510   -0.1373 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3995    0.0364   -0.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2506    1.1996   -0.7733 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0506    1.8759   -0.7663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0176    1.3919   -0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1357    0.2231    0.7431 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3384   -0.4482    0.7310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3024    2.1167    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4534    1.5931    0.8277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4410    3.2020   -0.6830 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6742    3.8976   -0.6687 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 22 23  1  0
 22 24  2  0
 19 22  1  0
 24 25  1  0
M  END
>  <MOL_ID>
molbank-2021-M1239-s002-mod

>  <DOI>
10.3390/M1239

$$$$

File : molbank-2021-M1238-s002.mol

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.8286   -1.5631   -0.7032 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1811   -1.7527   -0.9635 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0780   -0.6933   -0.7945 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6575    0.5599   -0.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2832    0.7469   -0.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3781   -0.3160   -0.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5594    1.5473   -0.2217 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1152    2.7539    0.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7917    3.0342    0.4759 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8625    2.0128    0.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3928   -0.8950   -1.0526 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1533   -0.1397   -0.0379 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4313   -1.2197   -0.2604 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6561   -1.0434   -0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6625   -1.9722   -0.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8280   -1.2803    0.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5808   -0.0100    0.5674 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2530    0.1088    0.3997 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1912   -1.8984    0.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5562   -3.2619   -0.5260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4768   -3.7168   -0.8213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6465   -4.0354   -0.5832 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 11  1  0  0  0  0
  4  7  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6 12  1  0  0  0  0
  8  7  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 18  1  0  0  0  0
 15 14  2  0  0  0  0
 15 20  1  0  0  0  0
 16 15  1  0  0  0  0
 16 17  2  0  0  0  0
 16 19  1  0  0  0  0
 18 17  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2021-M1238-s002

>  <DOI>
10.3390/M1238

$$$$

File : molbank-2021-M1238-s002-mod.mol

 22 24  0  0  0  0  0  0  0  0999 V2000
   -0.0126    1.0758    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1795    1.7785    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2085    3.1570    0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0074    3.9006    0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2285    3.2137    0.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2328    1.7511    0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0240    5.2361    0.0295 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0876    5.9316    0.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3363    5.3156    0.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4214    3.9499    0.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4002    3.8045   -0.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3981    1.0664    0.0193 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3882   -0.2235    0.0122 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5533   -0.9080    0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7032   -2.3003    0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0869   -2.5663    0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7278   -1.4292    0.0224 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8057   -0.3769    0.0289 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7204   -3.9337    0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6215   -3.2962   -0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1686   -3.7140    1.0432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1320   -3.7458   -1.1774 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 11  1  0  0  0  0
  4  7  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6 12  1  0  0  0  0
  8  7  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 18  1  0  0  0  0
 15 14  2  0  0  0  0
 15 20  1  0  0  0  0
 16 15  1  0  0  0  0
 16 17  2  0  0  0  0
 16 19  1  0  0  0  0
 18 17  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2021-M1238-s002-mod

>  <DOI>
10.3390/M1238

$$$$

File : molbank-2021-M1237-s002.mol

 22 25  0  0  0  0  0  0  0  0999 V2000
   -0.8219   -1.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8219   -2.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1074   -2.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6071   -2.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6071   -1.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1074   -1.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3215   -2.6981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0360   -2.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0360   -1.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3215   -1.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7480   -2.6966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5339   -2.6966    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2789   -0.2411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0994   -0.1549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4350   -0.9085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5105    0.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0980    1.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5105    1.9861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3355    1.9861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7480    1.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3355    0.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7466    2.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  2  0
  2 12  1  0
  6 13  1  0
 13 14  2  0
 14 15  1  0
 15  1  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 19 22  1  0
M  END
>  <MOL_ID>
molbank-2021-M1237-s002

>  <DOI>
10.3390/M1237

$$$$

File : molbank-2021-M1237-s002-mod.mol

 22 25  0  0  0  0  0  0  0  0999 V2000
    1.2199    6.0646    0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3992    5.3163    0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3669    3.9325   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1622    3.2435    0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0498    3.9560    0.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188    5.4145    0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1463    1.8919    0.0013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0144    1.2143    0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2486    1.8904    0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2739    3.2516    0.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6268    5.9728   -0.0022 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9655    6.3707    0.0431 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3825    7.5451    0.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9540    7.3906    0.0296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0877    8.8438    0.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3615   10.0360    0.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0260   11.2448    0.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4091   11.2774    0.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1350   10.0995    0.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4831    8.8838    0.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1282   12.6016    0.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  2  0
  2 12  1  0
  6 13  1  0
 13 14  2  0
 14 15  1  0
 15  1  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 19 22  1  0
M  END
>  <MOL_ID>
molbank-2021-M1237-s002-mod

>  <DOI>
10.3390/M1237

$$$$

File : molbank-2021-M1236-s005.mol

 41 43  0  0  0  0  0  0  0  0999 V2000
    3.8418    0.9038   -2.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7072   -0.3258   -3.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7409   -1.2494   -2.7997 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8985   -0.9256   -1.7438 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0599    0.2942   -1.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0152    1.2187   -1.4737 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9503   -1.8233   -1.2060 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0936   -1.0995   -0.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9002    0.4472    0.2370 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4706    0.0199    1.6396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6885    1.9067    2.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5041    2.5933    3.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9591    3.8750    2.7947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5984    4.4700    1.5858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7827    3.7834    0.6865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3278    2.5017    0.9961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2524    0.6781    2.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8560   -3.0530   -1.4917 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7009   -3.6020   -2.3721 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0032   -3.7308   -0.9695 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4082   -4.9642   -2.5288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1477   -1.9645    0.9665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0300   -1.2216    1.9395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3424   -1.7369    2.9864 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6023    1.6241   -2.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3668   -0.5667   -4.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6490   -2.2213   -3.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1193    2.1788   -0.9470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8775   -0.8656   -0.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1862    0.4891    0.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7884    2.1241    4.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6023    4.4166    3.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9572    5.4808    1.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4982    4.2527   -0.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6846    1.9601    0.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5369    0.2089    3.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1145   -5.4139   -3.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5131   -5.4808   -1.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3653   -5.0790   -2.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8262   -2.1970    1.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6468   -2.9115    0.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  6  1  2  0
  1 25  1  0
  2  3  2  0
  2 26  1  0
  3  4  1  0
  3 27  1  0
  5  4  2  0
  7  4  1  0
  5  6  1  0
  9  5  1  0
  6 28  1  0
  7  8  1  0
  7 18  1  0
  8  9  1  0
  8 22  1  0
  8 29  1  0
 10 17  2  0
 10 23  1  0
 10 30  1  0
 11 12  1  0
 11 16  2  0
 17 11  1  0
 12 13  2  0
 12 31  1  0
 13 14  1  0
 13 32  1  0
 14 15  2  0
 14 33  1  0
 15 16  1  0
 15 34  1  0
 16 35  1  0
 17 36  1  0
 18 19  1  0
 18 20  2  0
 19 21  1  0
 21 37  1  0
 21 38  1  0
 21 39  1  0
 22 23  1  0
 22 40  1  0
 22 41  1  0
 23 24  2  0
M  END
>  <MOL_ID>
molbank-2021-M1236-s005

>  <DOI>
10.3390/M1236

$$$$

File : molbank-2021-M1236-s005-mod.mol

 41 43  0  0  0  0  0  0  0  0999 V2000
    0.0021   -0.0041    0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0166    1.3786    0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1550    2.0992    0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4037    1.4547   -0.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3977    0.0614   -0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2182   -0.6616   -0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6475    2.0860   -0.0217 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    1.2114   -0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0907   -0.4656   -0.0402 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.8218    0.5356    2.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8844   -0.2622    3.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0012   -1.1041    3.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9190   -1.0806    4.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7377   -0.2277    5.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6356    0.6083    5.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7116    0.6012    4.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9008   -0.2803    2.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7627    3.4289   -0.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9786    3.9999    0.0783 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7693    4.1243   -0.0937 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0271    5.4511    0.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6772    1.4266    1.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8785    0.5182    1.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0343   -0.2288    0.2134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9218   -0.5634    0.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9629    1.8992    0.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1147    3.1785    0.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2475   -1.7412   -0.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4097    1.3755   -0.9409 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6833    1.1999    3.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1436   -1.7706    2.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7815   -1.7297    4.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4600   -0.2146    6.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5015    1.2708    6.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8544    1.2570    4.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0393   -0.9446    1.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5962    5.8297   -0.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4582    5.8329    0.9272 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0632    5.7800    0.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0079    2.4644    1.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0880    1.1990    2.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  6  1  2  0
  1 25  1  0
  2  3  2  0
  2 26  1  0
  3  4  1  0
  3 27  1  0
  5  4  2  0
  7  4  1  0
  5  6  1  0
  9  5  1  0
  6 28  1  0
  7  8  1  0
  7 18  1  0
  8  9  1  0
  8 22  1  0
  8 29  1  0
 10 17  2  0
 10 23  1  0
 10 30  1  0
 11 12  1  0
 11 16  2  0
 17 11  1  0
 12 13  2  0
 12 31  1  0
 13 14  1  0
 13 32  1  0
 14 15  2  0
 14 33  1  0
 15 16  1  0
 15 34  1  0
 16 35  1  0
 17 36  1  0
 18 19  1  0
 18 20  2  0
 19 21  1  0
 21 37  1  0
 21 38  1  0
 21 39  1  0
 22 23  1  0
 22 40  1  0
 22 41  1  0
 23 24  2  0
M  END
>  <MOL_ID>
molbank-2021-M1236-s005-mod

>  <DOI>
10.3390/M1236

$$$$

File : molbank-2021-M1236-s004.mol

 24 26  0  0  0  0  0  0  0  0999 V2000
   -3.0697    0.7329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0697    0.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5184   -0.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9671    0.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9671    0.7329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5184    1.0511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3617   -0.1004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9875    0.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3617    0.9296    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9310   -0.1727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9821   -0.5437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9821   -1.1716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5259   -1.4856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0697   -1.1716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0697   -0.5437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5259   -0.2298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5871   -0.1727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3617   -0.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6472   -1.3379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0761   -1.3379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0673   -0.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3691    0.0576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0431    0.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3691    1.4856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8 22  1  0
 10 23  1  0
 22 23  1  0
 23 24  2  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 10 17  2  0
 17 11  1  0
  7 18  1  0
 18 19  1  0
 18 20  2  0
 19 21  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  22  23  24
M  SBL   1  2   1   2
M  SMT   1 CH2CO
M  SBV   1   1   -0.6184    0.3570
M  SBV   1   2    0.8879   -0.9443
M  END
>  <MOL_ID>
molbank-2021-M1236-s004

>  <DOI>
10.3390/M1236

$$$$

File : molbank-2021-M1236-s004-mod.mol

 24 26  0  0  0  0  0  0  0  0999 V2000
    0.0021   -0.0041    0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0166    1.3782    0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1554    2.0990    0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4037    1.4546   -0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3977    0.0610   -0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2186   -0.6619   -0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6476    2.0858   -0.0211 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8203    1.2112   -0.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0908   -0.4659   -0.0394 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.8210    0.5354    2.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8831   -0.2623    3.2551 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0000   -1.1042    3.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9171   -1.0811    4.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7352   -0.2285    5.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6328    0.6070    5.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7099    0.6010    4.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9000   -0.2805    2.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7628    3.4286   -0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9788    3.9996    0.0786 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7695    4.1241   -0.0938 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0274    5.4508    0.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6767    1.4263    1.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8781    0.5180    1.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0342   -0.2290    0.2153 O   0  0  0  0  0  0  0  0  0  0  0  0
  8 22  1  0
 10 23  1  0
 22 23  1  0
 23 24  2  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 10 17  2  0
 17 11  1  0
  7 18  1  0
 18 19  1  0
 18 20  2  0
 19 21  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  22  23  24
M  SBL   1  2   1   2
M  SMT   1 CH2CO
M  SBV   1   1   -0.6184    0.3570
M  SBV   1   2    0.8879   -0.9443
M  END
>  <MOL_ID>
molbank-2021-M1236-s004-mod

>  <DOI>
10.3390/M1236

$$$$

File : molbank-2021-M1236-s003.mol

 44 46  0  0  0  0  0  0  0  0999 V2000
    3.8418    1.4939   -2.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7072    0.2643   -2.9837 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7409   -0.6593   -2.5724 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8985   -0.3355   -1.5165 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0599    0.8843   -0.8528 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0152    1.8088   -1.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9503   -1.2332   -0.9787 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0936   -0.5094   -0.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9002    1.0373    0.4643 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4706    0.6100    1.8670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6885    2.4968    2.4323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5041    3.1834    3.3316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9591    4.4651    3.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5984    5.0601    1.8131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7827    4.3735    0.9138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3278    3.0918    1.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2524    1.2682    2.7290 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8560   -2.4629   -1.2644 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7009   -3.0119   -2.1447 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0032   -3.1407   -0.7422 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4082   -4.3741   -2.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3747   -4.9895   -3.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1477   -1.3744    1.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0300   -0.6315    2.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3424   -1.1468    3.2138 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6023    2.2142   -2.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3668    0.0234   -3.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6490   -1.6312   -3.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1193    2.7689   -0.7197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8775   -0.2755   -0.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1862    1.0792    0.9136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7884    2.7142    4.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6023    5.0067    3.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9572    6.0709    1.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4982    4.8428   -0.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6846    2.5502    0.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5369    0.7990    3.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5131   -4.8907   -1.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3653   -4.4889   -2.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1423   -6.0709   -3.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2698   -4.4729   -4.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4176   -4.8746   -2.9336 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8262   -1.6069    1.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6468   -2.3214    0.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  6  1  2  0
  1 26  1  0
  2  3  2  0
  2 27  1  0
  3  4  1  0
  3 28  1  0
  5  4  2  0
  7  4  1  0
  5  6  1  0
  9  5  1  0
  6 29  1  0
  7  8  1  0
  7 18  1  0
  8  9  1  0
  8 23  1  0
  8 30  1  0
 10 17  2  0
 10 24  1  0
 10 31  1  0
 11 12  1  0
 11 16  2  0
 17 11  1  0
 12 13  2  0
 12 32  1  0
 13 14  1  0
 13 33  1  0
 14 15  2  0
 14 34  1  0
 15 16  1  0
 15 35  1  0
 16 36  1  0
 17 37  1  0
 18 19  1  0
 18 20  2  0
 19 21  1  0
 21 22  1  0
 21 38  1  0
 21 39  1  0
 22 40  1  0
 22 41  1  0
 22 42  1  0
 23 24  1  0
 23 43  1  0
 23 44  1  0
 24 25  2  0
M  END
>  <MOL_ID>
molbank-2021-M1236-s003

>  <DOI>
10.3390/M1236

$$$$

File : molbank-2021-M1236-s003-mod.mol

 44 46  0  0  0  0  0  0  0  0999 V2000
    0.0021   -0.0041    0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0166    1.3786    0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1550    2.0992    0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4037    1.4547   -0.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3977    0.0614   -0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2182   -0.6616   -0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6475    2.0860   -0.0217 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    1.2114   -0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0907   -0.4656   -0.0402 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.8218    0.5356    2.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8843   -0.2622    3.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0012   -1.1041    3.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9189   -1.0806    4.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7377   -0.2277    5.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6356    0.6083    5.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7116    0.6012    4.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9008   -0.2803    2.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7627    3.4289   -0.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9786    3.9999    0.0783 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7693    4.1243   -0.0937 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0271    5.4511    0.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4814    5.9127    0.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6772    1.4266    1.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8785    0.5182    1.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0343   -0.2288    0.2134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9218   -0.5634    0.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9629    1.8992    0.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1147    3.1785    0.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2475   -1.7412   -0.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4097    1.3755   -0.9409 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6833    1.1999    3.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1436   -1.7706    2.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7814   -1.7297    4.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4599   -0.2146    6.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5014    1.2708    6.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8544    1.2570    4.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0393   -0.9446    1.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5962    5.8297   -0.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4582    5.8329    0.9272 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5178    7.0021    0.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9123    5.5341    1.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0503    5.5309   -0.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0079    2.4644    1.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0880    1.1990    2.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  6  1  2  0
  1 26  1  0
  2  3  2  0
  2 27  1  0
  3  4  1  0
  3 28  1  0
  5  4  2  0
  7  4  1  0
  5  6  1  0
  9  5  1  0
  6 29  1  0
  7  8  1  0
  7 18  1  0
  8  9  1  0
  8 23  1  0
  8 30  1  0
 10 17  2  0
 10 24  1  0
 10 31  1  0
 11 12  1  0
 11 16  2  0
 17 11  1  0
 12 13  2  0
 12 32  1  0
 13 14  1  0
 13 33  1  0
 14 15  2  0
 14 34  1  0
 15 16  1  0
 15 35  1  0
 16 36  1  0
 17 37  1  0
 18 19  1  0
 18 20  2  0
 19 21  1  0
 21 22  1  0
 21 38  1  0
 21 39  1  0
 22 40  1  0
 22 41  1  0
 22 42  1  0
 23 24  1  0
 23 43  1  0
 23 44  1  0
 24 25  2  0
M  END
>  <MOL_ID>
molbank-2021-M1236-s003-mod

>  <DOI>
10.3390/M1236

$$$$

File : molbank-2021-M1236-s002.mol

 25 27  0  0  0  0  0  0  0  0999 V2000
   -3.0697    0.7329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0697    0.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5184   -0.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9671    0.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9671    0.7329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5184    1.0511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3617   -0.1004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9875    0.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3617    0.9296    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9310   -0.1727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9821   -0.5437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9821   -1.1716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5259   -1.4856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0697   -1.1716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0697   -0.5437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5259   -0.2298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5871   -0.1727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3617   -0.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6472   -1.3379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0761   -1.3379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0673   -0.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7817   -1.3379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3691    0.0576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0431    0.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3691    1.4856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8 23  1  0
 10 24  1  0
 23 24  1  0
 24 25  2  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 10 17  2  0
 17 11  1  0
  7 18  1  0
 18 19  1  0
 18 20  2  0
 19 21  1  0
 21 22  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  23  24  25
M  SBL   1  2   1   2
M  SMT   1 CH2CO
M  SBV   1   1   -0.6184    0.3570
M  SBV   1   2    0.8879   -0.9443
M  END
>  <MOL_ID>
molbank-2021-M1236-s002

>  <DOI>
10.3390/M1236

$$$$

File : molbank-2021-M1236-s002-mod.mol

 25 27  0  0  0  0  0  0  0  0999 V2000
    0.0021   -0.0041    0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0166    1.3782    0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1554    2.0990    0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4037    1.4546   -0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3977    0.0610   -0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2186   -0.6619   -0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6476    2.0858   -0.0211 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8203    1.2112   -0.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0908   -0.4659   -0.0394 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.8209    0.5354    2.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8831   -0.2623    3.2551 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0000   -1.1042    3.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9171   -1.0811    4.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7351   -0.2285    5.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6327    0.6070    5.3669 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7098    0.6010    4.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9000   -0.2805    2.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7628    3.4286   -0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9788    3.9996    0.0786 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7695    4.1241   -0.0938 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0274    5.4508    0.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4817    5.9123    0.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6767    1.4263    1.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8780    0.5180    1.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0342   -0.2290    0.2154 O   0  0  0  0  0  0  0  0  0  0  0  0
  8 23  1  0
 10 24  1  0
 23 24  1  0
 24 25  2  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 10 17  2  0
 17 11  1  0
  7 18  1  0
 18 19  1  0
 18 20  2  0
 19 21  1  0
 21 22  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  23  24  25
M  SBL   1  2   1   2
M  SMT   1 CH2CO
M  SBV   1   1   -0.6184    0.3570
M  SBV   1   2    0.8879   -0.9443
M  END
>  <MOL_ID>
molbank-2021-M1236-s002-mod

>  <DOI>
10.3390/M1236

$$$$

File : molbank-2021-M1235-s003.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 42 48 2 0 0
M  V30 BEGIN ATOM
M  V30 1 C 0.773551 1.942838 0.000000 0
M  V30 2 C 0.774606 2.767578 0.000000 0
M  V30 3 C 0.060888 3.180861 0.000000 0
M  V30 4 C -0.653885 2.769405 0.000000 0
M  V30 5 C -0.654939 1.944665 0.000000 0
M  V30 6 C 0.058778 1.531382 0.000000 0
M  V30 7 C -1.367603 3.182688 0.000000 0
M  V30 8 C -2.082375 2.771232 0.000000 0
M  V30 9 C -2.083430 1.946493 0.000000 0
M  V30 10 N -1.369712 1.533209 0.000000 0
M  V30 11 C -2.798203 1.535036 0.000000 0
M  V30 12 N -2.799258 0.710297 0.000000 0
M  V30 13 C -3.514031 0.298841 0.000000 0
M  V30 14 C -3.515085 -0.525899 0.000000 0
M  V30 15 C -4.182934 -1.009815 0.000000 0
M  V30 16 C -3.929079 -1.794515 0.000000 0
M  V30 17 C -3.104339 -1.795570 0.000000 0
M  V30 18 O -2.848477 -1.011522 0.000000 0
M  V30 19 C -2.094116 -1.972474 0.000000 0
M  V30 20 C -2.064011 -2.796664 0.000000 0
M  V30 21 C -1.335189 -3.182688 0.000000 0
M  V30 22 C -0.636472 -2.744522 0.000000 0
M  V30 23 C -0.666576 -1.920331 0.000000 0
M  V30 24 C -1.395398 -1.534307 0.000000 0
M  V30 25 C 0.092351 -3.130546 0.000000 0
M  V30 26 C 0.791069 -2.692379 0.000000 0
M  V30 27 C 0.760964 -1.868188 0.000000 0
M  V30 28 N 0.032141 -1.482164 0.000000 0
M  V30 29 C 1.459682 -1.430021 0.000000 0
M  V30 30 N 1.429577 -0.605831 0.000000 0
M  V30 31 C 2.128294 -0.167665 0.000000 0
M  V30 32 C 2.098190 0.656526 0.000000 0
M  V30 33 C 2.747279 1.165328 0.000000 0
M  V30 34 C 2.463959 1.939878 0.000000 0
M  V30 35 C 1.639768 1.909773 0.000000 0
M  V30 36 O 1.413710 1.116618 0.000000 0
M  V30 37 Ag -0.772707 0.107170 0.000000 0
M  V30 38 Cl 3.357934 -0.305226 0.000000 0
M  V30 39 O 3.357934 0.519774 0.000000 0
M  V30 40 O 2.532934 -0.305226 0.000000 0
M  V30 41 O 3.357934 -1.130226 0.000000 0
M  V30 42 O 4.182934 -0.305226 0.000000 0 CHG=-1
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 2 3 4
M  V30 4 1 4 5
M  V30 5 2 5 6
M  V30 6 1 6 1
M  V30 7 1 4 7
M  V30 8 2 7 8
M  V30 9 1 8 9
M  V30 10 2 9 10
M  V30 11 1 10 5
M  V30 12 1 9 11
M  V30 13 2 11 12
M  V30 14 1 12 13
M  V30 15 1 13 14
M  V30 16 2 14 15
M  V30 17 1 15 16
M  V30 18 2 16 17
M  V30 19 1 17 18
M  V30 20 1 18 14
M  V30 21 2 19 20
M  V30 22 1 20 21
M  V30 23 2 21 22
M  V30 24 1 22 23
M  V30 25 2 23 24
M  V30 26 1 24 19
M  V30 27 1 22 25
M  V30 28 2 25 26
M  V30 29 1 26 27
M  V30 30 2 27 28
M  V30 31 1 28 23
M  V30 32 1 27 29
M  V30 33 2 29 30
M  V30 34 1 30 31
M  V30 35 1 31 32
M  V30 36 2 32 33
M  V30 37 1 33 34
M  V30 38 2 34 35
M  V30 39 1 35 36
M  V30 40 1 36 32
M  V30 41 1 12 37
M  V30 42 1 37 30
M  V30 43 1 10 37
M  V30 44 1 28 37
M  V30 45 2 38 39
M  V30 46 2 38 40
M  V30 47 2 38 41
M  V30 48 1 38 42
M  V30 END BOND
M  V30 BEGIN SGROUP
M  V30 1 SUP 1 ATOMS=(5 38 39 40 41 42) LABEL="ClO4-"
M  V30 2 GEN 2 ATOMS=(37 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 -
M  V30 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37) CONNECT=HT -
M  V30 BRKXYZ=(9 -4.603029 -3.485915 0 -4.603029 3.524376 0 0 0 0) BRKXYZ=(9 -
M  V30 3.108435 3.503751 0 3.108435 -3.506540 0 0 0 0)
M  V30 END SGROUP
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2021-M1235-s003

>  <DOI>
10.3390/M1235

$$$$

File : molbank-2021-M1235-s003-mod.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 42 48 2 0 0
M  V30 BEGIN ATOM
M  V30 1 C 0.773551 1.942838 0.000000 0
M  V30 2 C 0.774606 2.767578 0.000000 0
M  V30 3 C 0.060888 3.180861 0.000000 0
M  V30 4 C -0.653885 2.769405 0.000000 0
M  V30 5 C -0.654939 1.944665 0.000000 0
M  V30 6 C 0.058778 1.531382 0.000000 0
M  V30 7 C -1.367603 3.182688 0.000000 0
M  V30 8 C -2.082375 2.771232 0.000000 0
M  V30 9 C -2.083430 1.946493 0.000000 0
M  V30 10 N -1.369712 1.533209 0.000000 0
M  V30 11 C -2.798203 1.535036 0.000000 0
M  V30 12 N -2.799258 0.710297 0.000000 0
M  V30 13 C -3.514031 0.298841 0.000000 0
M  V30 14 C -3.515085 -0.525899 0.000000 0
M  V30 15 C -4.182934 -1.009815 0.000000 0
M  V30 16 C -3.929079 -1.794515 0.000000 0
M  V30 17 C -3.104339 -1.795570 0.000000 0
M  V30 18 O -2.848477 -1.011522 0.000000 0
M  V30 19 C -2.094116 -1.972474 0.000000 0
M  V30 20 C -2.064011 -2.796664 0.000000 0
M  V30 21 C -1.335189 -3.182688 0.000000 0
M  V30 22 C -0.636472 -2.744522 0.000000 0
M  V30 23 C -0.666576 -1.920331 0.000000 0
M  V30 24 C -1.395398 -1.534307 0.000000 0
M  V30 25 C 0.092351 -3.130546 0.000000 0
M  V30 26 C 0.791069 -2.692379 0.000000 0
M  V30 27 C 0.760964 -1.868188 0.000000 0
M  V30 28 N 0.032141 -1.482164 0.000000 0
M  V30 29 C 1.459682 -1.430021 0.000000 0
M  V30 30 N 1.429577 -0.605831 0.000000 0
M  V30 31 C 2.128294 -0.167665 0.000000 0
M  V30 32 C 2.098190 0.656526 0.000000 0
M  V30 33 C 2.747279 1.165328 0.000000 0
M  V30 34 C 2.463959 1.939878 0.000000 0
M  V30 35 C 1.639768 1.909773 0.000000 0
M  V30 36 O 1.413710 1.116618 0.000000 0
M  V30 37 Ag -0.772707 0.107170 0.000000 0
M  V30 38 Cl 3.357934 -0.305226 0.000000 0
M  V30 39 O 3.357934 0.519774 0.000000 0
M  V30 40 O 2.532934 -0.305226 0.000000 0
M  V30 41 O 3.357934 -1.130226 0.000000 0
M  V30 42 O 4.182934 -0.305226 0.000000 0 CHG=-1
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 2 3 4
M  V30 4 1 4 5
M  V30 5 2 5 6
M  V30 6 1 6 1
M  V30 7 1 4 7
M  V30 8 2 7 8
M  V30 9 1 8 9
M  V30 10 2 9 10
M  V30 11 1 10 5
M  V30 12 1 9 11
M  V30 13 2 11 12
M  V30 14 1 12 13
M  V30 15 1 13 14
M  V30 16 2 14 15
M  V30 17 1 15 16
M  V30 18 2 16 17
M  V30 19 1 17 18
M  V30 20 1 18 14
M  V30 21 2 19 20
M  V30 22 1 20 21
M  V30 23 2 21 22
M  V30 24 1 22 23
M  V30 25 2 23 24
M  V30 26 1 24 19
M  V30 27 1 22 25
M  V30 28 2 25 26
M  V30 29 1 26 27
M  V30 30 2 27 28
M  V30 31 1 28 23
M  V30 32 1 27 29
M  V30 33 2 29 30
M  V30 34 1 30 31
M  V30 35 1 31 32
M  V30 36 2 32 33
M  V30 37 1 33 34
M  V30 38 2 34 35
M  V30 39 1 35 36
M  V30 40 1 36 32
M  V30 41 1 12 37
M  V30 42 1 37 30
M  V30 43 1 10 37
M  V30 44 1 28 37
M  V30 45 2 38 39
M  V30 46 2 38 40
M  V30 47 2 38 41
M  V30 48 1 38 42
M  V30 END BOND
M  V30 BEGIN SGROUP
M  V30 1 SUP 1 ATOMS=(5 38 39 40 41 42) LABEL="ClO4-"
M  V30 2 GEN 2 ATOMS=(37 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 -
M  V30 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37) CONNECT=HT -
M  V30 BRKXYZ=(9 -4.603029 -3.485915 0 -4.603029 3.524376 0 0 0 0) BRKXYZ=(9 -
M  V30 3.108435 3.503751 0 3.108435 -3.506540 0 0 0 0)
M  V30 END SGROUP
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2021-M1235-s003-mod

>  <DOI>
10.3390/M1235

$$$$

File : molbank-2021-M1235-s002.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 35 2 0 0
M  V30 BEGIN ATOM
M  V30 1 C -0.211716 -1.870930 0.000000 0
M  V30 2 N -0.250585 -1.047106 0.000000 0
M  V30 3 C -0.983472 -0.668855 0.000000 0
M  V30 4 C -1.677489 -1.114429 0.000000 0
M  V30 5 C -1.638620 -1.938253 0.000000 0
M  V30 6 C -0.905734 -2.316503 0.000000 0
M  V30 7 C -2.332638 -2.383826 0.000000 0
M  V30 8 N -3.065525 -2.005576 0.000000 0
M  V30 9 C -3.759543 -2.451149 0.000000 0
M  V30 10 C -4.492429 -2.072899 0.000000 0
M  V30 11 S -4.617199 -1.257651 0.000000 0
M  V30 12 C -5.431101 -1.124388 0.000000 0
M  V30 13 C -5.809352 -1.857274 0.000000 0
M  V30 14 C -5.229221 -2.443486 0.000000 0
M  V30 15 C 0.975335 2.451149 0.000000 0
M  V30 16 C 0.600627 1.716445 0.000000 0
M  V30 17 S 1.183581 1.133040 0.000000 0
M  V30 18 C 1.918575 1.507181 0.000000 0
M  V30 19 C 1.789871 2.321817 0.000000 0
M  V30 20 C 2.653279 1.132474 0.000000 0
M  V30 21 N 2.696125 0.308847 0.000000 0
M  V30 22 C 3.430829 -0.065861 0.000000 0
M  V30 23 C 3.473675 -0.889487 0.000000 0
M  V30 24 S 2.832531 -1.408266 0.000000 0
M  V30 25 C 3.127794 -2.178341 0.000000 0
M  V30 26 C 3.951421 -2.135495 0.000000 0
M  V30 27 C 4.165187 -1.338940 0.000000 0
M  V30 28 Ag 1.240307 -0.402802 0.000000 0
M  V30 29 Cl 4.984352 -0.422858 0.000000 0
M  V30 30 O 4.984352 0.402142 0.000000 0
M  V30 31 O 4.159352 -0.422858 0.000000 0
M  V30 32 O 4.984352 -1.247858 0.000000 0
M  V30 33 O 5.809352 -0.422858 0.000000 0 CHG=-1
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 2 3 4
M  V30 4 1 4 5
M  V30 5 2 5 6
M  V30 6 1 6 1
M  V30 7 1 5 7
M  V30 8 2 7 8
M  V30 9 1 8 9
M  V30 10 1 9 10
M  V30 11 1 10 11
M  V30 12 1 11 12
M  V30 13 2 12 13
M  V30 14 1 13 14
M  V30 15 2 14 10
M  V30 16 2 15 16
M  V30 17 1 16 17
M  V30 18 1 17 18
M  V30 19 2 18 19
M  V30 20 1 19 15
M  V30 21 1 18 20
M  V30 22 2 20 21
M  V30 23 1 21 22
M  V30 24 1 22 23
M  V30 25 1 23 24
M  V30 26 1 24 25
M  V30 27 2 25 26
M  V30 28 1 26 27
M  V30 29 2 27 23
M  V30 30 1 2 28
M  V30 31 1 21 28
M  V30 32 2 29 30
M  V30 33 2 29 31
M  V30 34 2 29 32
M  V30 35 1 29 33
M  V30 END BOND
M  V30 BEGIN SGROUP
M  V30 1 SUP 1 ATOMS=(5 29 30 31 32 33) LABEL="ClO4-"
M  V30 2 GEN 2 ATOMS=(24 1 2 3 4 5 6 7 8 9 10 11 12 13 14 17 20 21 22 23 24 -
M  V30 25 26 27 28) CONNECT=HT BRKXYZ=(9 4.590497 1.715942 0 4.590497 -
M  V30 -2.490233 0 0 0 0) BRKXYZ=(9 -6.151912 -2.717095 0 -6.151912 1.489080 -
M  V30 0 0 0 0)
M  V30 END SGROUP
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2021-M1235-s002

>  <DOI>
10.3390/M1235

$$$$

File : molbank-2021-M1235-s002-mod.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 35 2 0 0
M  V30 BEGIN ATOM
M  V30 1 C -0.211716 -1.870930 0.000000 0
M  V30 2 N -0.250585 -1.047106 0.000000 0
M  V30 3 C -0.983472 -0.668855 0.000000 0
M  V30 4 C -1.677489 -1.114429 0.000000 0
M  V30 5 C -1.638620 -1.938253 0.000000 0
M  V30 6 C -0.905734 -2.316503 0.000000 0
M  V30 7 C -2.332638 -2.383826 0.000000 0
M  V30 8 N -3.065525 -2.005576 0.000000 0
M  V30 9 C -3.759543 -2.451149 0.000000 0
M  V30 10 C -4.492429 -2.072899 0.000000 0
M  V30 11 S -4.617199 -1.257651 0.000000 0
M  V30 12 C -5.431101 -1.124388 0.000000 0
M  V30 13 C -5.809352 -1.857274 0.000000 0
M  V30 14 C -5.229221 -2.443486 0.000000 0
M  V30 15 C 0.975335 2.451149 0.000000 0
M  V30 16 C 0.600627 1.716445 0.000000 0
M  V30 17 S 1.183581 1.133040 0.000000 0
M  V30 18 C 1.918575 1.507181 0.000000 0
M  V30 19 C 1.789871 2.321817 0.000000 0
M  V30 20 C 2.653279 1.132474 0.000000 0
M  V30 21 N 2.696125 0.308847 0.000000 0
M  V30 22 C 3.430829 -0.065861 0.000000 0
M  V30 23 C 3.473675 -0.889487 0.000000 0
M  V30 24 S 2.832531 -1.408266 0.000000 0
M  V30 25 C 3.127794 -2.178341 0.000000 0
M  V30 26 C 3.951421 -2.135495 0.000000 0
M  V30 27 C 4.165187 -1.338940 0.000000 0
M  V30 28 Ag 1.240307 -0.402802 0.000000 0
M  V30 29 Cl 4.984352 -0.422858 0.000000 0
M  V30 30 O 4.984352 0.402142 0.000000 0
M  V30 31 O 4.159352 -0.422858 0.000000 0
M  V30 32 O 4.984352 -1.247858 0.000000 0
M  V30 33 O 5.809352 -0.422858 0.000000 0 CHG=-1
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 2 3 4
M  V30 4 1 4 5
M  V30 5 2 5 6
M  V30 6 1 6 1
M  V30 7 1 5 7
M  V30 8 2 7 8
M  V30 9 1 8 9
M  V30 10 1 9 10
M  V30 11 1 10 11
M  V30 12 1 11 12
M  V30 13 2 12 13
M  V30 14 1 13 14
M  V30 15 2 14 10
M  V30 16 2 15 16
M  V30 17 1 16 17
M  V30 18 1 17 18
M  V30 19 2 18 19
M  V30 20 1 19 15
M  V30 21 1 18 20
M  V30 22 2 20 21
M  V30 23 1 21 22
M  V30 24 1 22 23
M  V30 25 1 23 24
M  V30 26 1 24 25
M  V30 27 2 25 26
M  V30 28 1 26 27
M  V30 29 2 27 23
M  V30 30 1 2 28
M  V30 31 1 21 28
M  V30 32 2 29 30
M  V30 33 2 29 31
M  V30 34 2 29 32
M  V30 35 1 29 33
M  V30 END BOND
M  V30 BEGIN SGROUP
M  V30 1 SUP 1 ATOMS=(5 29 30 31 32 33) LABEL="ClO4-"
M  V30 2 GEN 2 ATOMS=(24 1 2 3 4 5 6 7 8 9 10 11 12 13 14 17 20 21 22 23 24 -
M  V30 25 26 27 28) CONNECT=HT BRKXYZ=(9 4.590497 1.715942 0 4.590497 -
M  V30 -2.490233 0 0 0 0) BRKXYZ=(9 -6.151912 -2.717095 0 -6.151912 1.489080 -
M  V30 0 0 0 0)
M  V30 END SGROUP
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2021-M1235-s002-mod

>  <DOI>
10.3390/M1235

$$$$

File : molbank-2021-M1234-s003.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C -2.460124 0.192372 0.000000 0
M  V30 2 C -1.745439 -0.219957 0.000000 0
M  V30 3 C -2.460124 1.016953 0.000000 0
M  V30 4 C -1.745439 1.429217 0.000000 0
M  V30 5 C -1.030813 1.016953 0.000000 0
M  V30 6 C -1.030813 0.192372 0.000000 0
M  V30 7 O -0.343648 1.429217 0.000000 0
M  V30 8 C 0.370984 1.016953 0.000000 0
M  V30 9 C 0.370984 0.192372 0.000000 0
M  V30 10 C -0.343648 -0.219957 0.000000 0
M  V30 11 O -0.343648 -1.044537 0.000000 0
M  V30 12 O -1.745439 -1.044537 0.000000 0
M  V30 13 O -3.174744 1.429217 0.000000 0
M  V30 14 C 1.085722 1.429217 0.000000 0
M  V30 15 C 1.085722 2.253921 0.000000 0
M  V30 16 C 1.800296 1.016953 0.000000 0
M  V30 17 C 2.515039 1.429217 0.000000 0
M  V30 18 C 2.515039 2.253921 0.000000 0
M  V30 19 C 1.800296 2.666244 0.000000 0
M  V30 20 O 3.174744 2.666244 0.000000 0
M  V30 21 O 0.370984 -1.456866 0.000000 0
M  V30 22 C 0.370984 -2.281447 0.000000 0
M  V30 23 C 1.085722 -1.044537 0.000000 0
M  V30 24 C 1.800296 -1.456866 0.000000 0
M  V30 25 C 1.800296 -2.281447 0.000000 0
M  V30 26 C 1.085722 -2.693769 0.000000 0
M  V30 27 O 1.085722 -0.219957 0.000000 0
M  V30 28 O 2.515039 -1.044537 0.000000 0
M  V30 29 O 2.515039 -2.693769 0.000000 0
M  V30 30 O 1.085722 -3.463376 0.000000 0
M  V30 31 C -0.343648 -2.693769 0.000000 0
M  V30 32 O 1.800296 3.463376 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 2 3 4
M  V30 4 1 4 5
M  V30 5 1 2 6
M  V30 6 2 5 6
M  V30 7 1 5 7
M  V30 8 1 7 8
M  V30 9 2 8 9
M  V30 10 1 9 10
M  V30 11 1 6 10
M  V30 12 2 10 11
M  V30 13 1 2 12
M  V30 14 1 3 13
M  V30 15 2 14 15
M  V30 16 1 14 16
M  V30 17 2 16 17
M  V30 18 1 17 18
M  V30 19 2 18 19
M  V30 20 1 15 19
M  V30 21 1 18 20
M  V30 22 1 21 22
M  V30 23 1 21 23
M  V30 24 1 23 24
M  V30 25 1 24 25
M  V30 26 1 25 26
M  V30 27 1 22 26
M  V30 28 1 23 27
M  V30 29 1 24 28
M  V30 30 1 25 29
M  V30 31 1 26 30
M  V30 32 1 22 31
M  V30 33 1 8 14
M  V30 34 1 9 27
M  V30 35 1 19 32
M  V30 END BOND
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2021-M1234-s003

>  <DOI>
10.3390/M1234

$$$$

File : molbank-2021-M1234-s003-mod.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C  -6.120086 0.381348 3.704322 0
M  V30 2 C  -4.831504 0.881023 3.719031 0
M  V30 3 C  -6.546516 -0.421025 2.651113 0
M  V30 4 C  -5.690037 -0.729702 1.606244 0
M  V30 5 C  -4.393259 -0.238326 1.603039 0
M  V30 6 C  -3.959547 0.572355 2.666487 0
M  V30 7 O  -3.547246 -0.530283 0.593013 0
M  V30 8 C  -2.284246 -0.071830 0.558191 0
M  V30 9 C  -1.766950 0.720223 1.538838 0
M  V30 10 C  -2.577867 1.078496 2.646765 0
M  V30 11 O  -2.147374 1.782272 3.546484 0
M  V30 12 O  -4.413867 1.664799 4.745275 0
M  V30 13 O  -7.814437 -0.906192 2.646497 0
M  V30 14 C  -1.426532 -0.440053 -0.583296 0
M  V30 15 C  -0.684172 0.540885 -1.246958 0
M  V30 16 C  -1.358277 -1.769905 -1.008015 0
M  V30 17 C  -0.556269 -2.111929 -2.075546 0
M  V30 18 C  0.184435 -1.138444 -2.731264 0
M  V30 19 C  0.120959 0.189664 -2.313573 0
M  V30 20 O  0.973123 -1.481021 -3.783384 0
M  V30 21 O  0.684577 -0.714315 2.218407 0
M  V30 22 C  1.570663 -1.308923 3.168891 0
M  V30 23 C  0.432380 0.673951 2.444773 0
M  V30 24 C  1.747269 1.452206 2.349377 0
M  V30 25 C  2.741547 0.886304 3.367957 0
M  V30 26 C  2.931284 -0.610332 3.102586 0
M  V30 27 O  -0.481334 1.159450 1.459146 0
M  V30 28 O  1.507042 2.832144 2.632400 0
M  V30 29 O  3.995864 1.558037 3.235651 0
M  V30 30 O  3.501144 -0.796844 1.805468 0
M  V30 31 C  1.743532 -2.794420 2.845912 0
M  V30 32 O  0.848209 1.140757 -2.958588 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 5 1 2 6
M  V30 13 1 2 12
M  V30 3 2 3 4
M  V30 14 1 3 13
M  V30 4 1 4 5
M  V30 6 2 5 6
M  V30 7 1 5 7
M  V30 11 1 6 10
M  V30 8 1 7 8
M  V30 9 2 8 9
M  V30 33 1 8 14
M  V30 10 1 9 10
M  V30 34 1 9 27
M  V30 12 2 10 11
M  V30 15 2 14 15
M  V30 16 1 14 16
M  V30 20 1 15 19
M  V30 17 2 16 17
M  V30 18 1 17 18
M  V30 19 2 18 19
M  V30 21 1 18 20
M  V30 35 1 19 32
M  V30 22 1 21 22
M  V30 23 1 21 23
M  V30 27 1 22 26
M  V30 32 1 22 31
M  V30 24 1 23 24
M  V30 28 1 23 27
M  V30 25 1 24 25
M  V30 29 1 24 28
M  V30 26 1 25 26
M  V30 30 1 25 29
M  V30 31 1 26 30
M  V30 END BOND
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2021-M1234-s003-mod

>  <DOI>
10.3390/M1234

$$$$

File : molbank-2021-M1234-s002.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C -2.109706 -1.649967 0.000000 0
M  V30 2 C -1.395021 -2.062296 0.000000 0
M  V30 3 C -2.109706 -0.825387 0.000000 0
M  V30 4 C -1.395021 -0.413123 0.000000 0
M  V30 5 C -0.680395 -0.825387 0.000000 0
M  V30 6 C -0.680395 -1.649967 0.000000 0
M  V30 7 O 0.006770 -0.413123 0.000000 0
M  V30 8 C 0.721402 -0.825387 0.000000 0
M  V30 9 C 0.721402 -1.649967 0.000000 0
M  V30 10 C 0.006770 -2.062296 0.000000 0
M  V30 11 O 0.006770 -2.886877 0.000000 0
M  V30 12 O -1.395021 -2.886877 0.000000 0
M  V30 13 O -2.824326 -0.413123 0.000000 0
M  V30 14 C 1.436140 -0.413123 0.000000 0
M  V30 15 C 1.436140 0.411581 0.000000 0
M  V30 16 C 2.150714 -0.825387 0.000000 0
M  V30 17 C 2.865457 -0.413123 0.000000 0
M  V30 18 C 2.865457 0.411581 0.000000 0
M  V30 19 C 2.150714 0.823904 0.000000 0
M  V30 20 O 3.525162 0.823904 0.000000 0
M  V30 21 O 2.150714 1.621036 0.000000 0
M  V30 22 C 4.253633 0.436664 0.000000 0
M  V30 23 C -2.824604 0.411877 0.000000 0
M  V30 24 C -2.110064 0.824256 0.000000 0
M  V30 25 C -2.110064 1.649256 0.000000 0
M  V30 26 C -2.824604 2.061877 0.000000 0
M  V30 27 C -3.539145 1.649256 0.000000 0
M  V30 28 O -3.539145 0.824256 0.000000 0
M  V30 29 C -4.253633 2.061726 0.000000 0
M  V30 30 O -2.824604 2.886877 0.000000 0
M  V30 31 O -1.395576 2.061726 0.000000 0
M  V30 32 O -1.395628 0.411696 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 2 3 4
M  V30 4 1 4 5
M  V30 5 1 2 6
M  V30 6 2 5 6
M  V30 7 1 5 7
M  V30 8 1 7 8
M  V30 9 2 8 9
M  V30 10 1 9 10
M  V30 11 1 6 10
M  V30 12 2 10 11
M  V30 13 1 2 12
M  V30 14 1 3 13
M  V30 15 2 14 15
M  V30 16 1 14 16
M  V30 17 2 16 17
M  V30 18 1 17 18
M  V30 19 2 18 19
M  V30 20 1 15 19
M  V30 21 1 18 20
M  V30 22 1 8 14
M  V30 23 1 19 21
M  V30 24 1 20 22
M  V30 25 1 13 23
M  V30 26 1 23 24
M  V30 27 1 24 25
M  V30 28 1 25 26
M  V30 29 1 26 27
M  V30 30 1 27 28
M  V30 31 1 28 23
M  V30 32 1 27 29
M  V30 33 1 26 30
M  V30 34 1 25 31
M  V30 35 1 24 32
M  V30 END BOND
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2021-M1234-s002

>  <DOI>
10.3390/M1234

$$$$

File : molbank-2021-M1234-s002-mod.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C  3.470442 3.568339 -0.011511 0
M  V30 2 C  3.545289 2.187875 -0.019685 0
M  V30 3 C  2.231887 4.200782 0.003320 0
M  V30 4 C  1.060333 3.459900 0.009638 0
M  V30 5 C  1.115209 2.074732 0.002553 0
M  V30 6 C  2.365473 1.433103 -0.012917 0
M  V30 7 O  -0.016130 1.338307 0.009400 0
M  V30 8 C  0.002075 -0.004068 0.002017 0
M  V30 9 C  1.158913 -0.719444 -0.012500 0
M  V30 10 C  2.399663 -0.039215 -0.020736 0
M  V30 11 O  3.456867 -0.648814 -0.034205 0
M  V30 12 O  4.752876 1.568759 -0.034607 0
M  V30 13 O  2.169663 5.556857 0.011238 0
M  V30 14 C  -1.281428 -0.730972 0.010453 0
M  V30 15 C  -2.486795 -0.023822 0.031683 0
M  V30 16 C  -1.294998 -2.128401 0.003080 0
M  V30 17 C  -2.495129 -2.805811 0.011460 0
M  V30 18 C  -3.692268 -2.103336 0.027224 0
M  V30 19 C  -3.686223 -0.709498 0.034653 0
M  V30 20 O  -4.872538 -2.775904 0.035882 0
M  V30 21 O  -4.860992 -0.024515 0.050551 0
M  V30 22 C  -4.805896 -4.203328 0.028004 0
M  V30 23 C  3.411783 6.263342 0.003626 0
M  V30 24 C  3.143631 7.766231 -0.110987 0
M  V30 25 C  2.352178 8.230748 1.115458 0
M  V30 26 C  3.138148 7.875347 2.381270 0
M  V30 27 C  3.406512 6.368243 2.399621 0
M  V30 28 O  4.118482 5.997860 1.216977 0
M  V30 29 C  4.242789 6.013848 3.630857 0
M  V30 30 O  4.380365 8.581686 2.386144 0
M  V30 31 O  2.160691 9.645486 1.053097 0
M  V30 32 O  2.386858 8.027379 -1.294683 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 5 1 2 6
M  V30 13 1 2 12
M  V30 3 2 3 4
M  V30 14 1 3 13
M  V30 4 1 4 5
M  V30 6 2 5 6
M  V30 7 1 5 7
M  V30 11 1 6 10
M  V30 8 1 7 8
M  V30 9 2 8 9
M  V30 22 1 8 14
M  V30 10 1 9 10
M  V30 12 2 10 11
M  V30 25 1 13 23
M  V30 15 2 14 15
M  V30 16 1 14 16
M  V30 20 1 15 19
M  V30 17 2 16 17
M  V30 18 1 17 18
M  V30 19 2 18 19
M  V30 21 1 18 20
M  V30 23 1 19 21
M  V30 24 1 20 22
M  V30 26 1 23 24
M  V30 31 1 28 23
M  V30 27 1 24 25
M  V30 35 1 24 32
M  V30 28 1 25 26
M  V30 34 1 25 31
M  V30 29 1 26 27
M  V30 33 1 26 30
M  V30 30 1 27 28
M  V30 32 1 27 29
M  V30 END BOND
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2021-M1234-s002-mod

>  <DOI>
10.3390/M1234

$$$$

File : molbank-2021-M1232-s002.mol

 37 42  0  0  1  0  0  0  0  0999 V2000
   14.4771  -15.1939    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.2078  -15.1939    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.5732  -16.2932    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.2078  -17.3924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4771  -17.3924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1118  -16.2932    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   16.3811  -16.2932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0158  -15.1939    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   16.3811  -14.0947    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.1118  -14.0947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2851  -15.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9197  -14.0947    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   18.2851  -12.9954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0158  -12.9954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9197  -16.2932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1890  -16.2932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8237  -15.1939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1890  -14.0947    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.6797  -16.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5544  -12.9954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8237  -12.9954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0860  -12.8627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3499  -11.6212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2507  -10.9865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3074  -11.8358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1086  -18.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9385  -15.1939    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.8425  -14.0947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1118  -18.4916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8237  -17.3924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2078  -18.6617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7464  -17.3924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7125  -14.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8150  -15.7629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3840  -13.6393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6504  -16.2932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9977  -15.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 28  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2 19  1  0  0  0  0
  3  4  1  0  0  0  0
  3 27  1  0  0  0  0
  4  5  1  0  0  0  0
  4 26  1  0  0  0  0
  4 31  1  0  0  0  0
  5  6  1  0  0  0  0
  5 29  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  6 32  1  0  0  0  0
  8  9  1  0  0  0  0
  8  7  1  0  0  0  0
  8 11  1  0  0  0  0
  8 36  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 12 20  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 30  2  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 21  1  0  0  0  0
 27 28  1  0  0  0  0
 27 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 34 37  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2021-M1232-s002

>  <DOI>
10.3390/M1232

$$$$

File : molbank-2021-M1232-s002-mod.mol

 37 42  0  0  1  0  0  0  0  0999 V2000
   -4.3692   -1.4824   -5.7430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8093   -0.0484   -5.3592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2750   -0.0790   -5.8835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0824   -0.8807   -4.8450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4953   -2.2720   -4.7578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9972   -2.4470   -4.7282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4436   -2.1574   -3.3289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9173   -2.2423   -3.4029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3935   -1.2550   -4.4535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9537   -1.5768   -5.7274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2969   -1.8603   -2.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7988   -1.7571   -2.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3159   -0.8183   -3.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8703   -1.2923   -4.4825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0685   -1.6253   -1.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4238   -1.2135    0.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2057   -0.6214    0.1127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2466   -1.3734   -0.6752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9766    1.0056   -6.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2435   -3.1427   -2.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9906   -0.5354   -0.8707 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0380    0.7999   -1.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3222    1.1647   -1.1727 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1065    0.0762   -1.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3240   -1.0019   -0.9268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9907   -0.1957   -3.4800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1433   -0.9465   -7.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9403   -1.7217   -7.0293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2209   -3.2362   -4.7125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9473   -1.3917    1.3227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5461   -0.9643   -5.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6679   -3.7916   -5.0826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3328   -1.8641   -7.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5164   -1.3792   -7.6828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2211   -3.0363   -7.0047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5254   -3.5712   -3.7530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5829   -2.3403   -7.9004 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 28  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2 19  1  0  0  0  0
  3  4  1  0  0  0  0
  3 27  1  0  0  0  0
  4  5  1  0  0  0  0
  4 26  1  0  0  0  0
  4 31  1  0  0  0  0
  5  6  1  0  0  0  0
  5 29  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  6 32  1  0  0  0  0
  8  9  1  0  0  0  0
  8  7  1  0  0  0  0
  8 11  1  0  0  0  0
  8 36  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 12 20  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 30  2  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 21  1  0  0  0  0
 27 28  1  0  0  0  0
 27 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 34 37  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2021-M1232-s002-mod

>  <DOI>
10.3390/M1232

$$$$

File : molbank-2021-M1231-s002.mol

 29 32  0  0  0  0  0  0  0  0999 V2000
    3.8851   -0.7191    2.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3054   -0.5703    0.9910 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6273   -0.8493    0.6440 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5288   -1.2770    1.6187 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1085   -1.4258    2.9403 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7865   -1.1469    3.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0881   -0.6468    3.8298 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6180   -0.4518    2.6452 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6777    0.0647    1.8077 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5408    0.1749    2.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7713   -0.2495    3.7681 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0476    0.8101    1.9416 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8898    0.5856    3.5335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3386    1.0388    3.4105 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8293    0.3782    0.5906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2491   -0.1097    3.7153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5806    2.0796    4.3181 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5911   -0.5663   -0.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7583   -0.2208   -1.7488 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1635    1.0691   -2.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4016    2.0136   -1.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2345    1.6682    0.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7144   -1.3543    4.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5628   -2.4245    4.3316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9458   -2.2500    4.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4805   -1.0054    3.9506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6321    0.0648    3.6667 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3259    1.4046   -3.3941 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7345    2.7401   -3.5171 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  7 11  1  0  0  0  0
  8  1  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
  9 15  1  0  0  0  0
 10  9  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  1  0  0  0
 15 18  1  0  0  0  0
 15 22  2  0  0  0  0
 16 23  1  0  0  0  0
 16 27  2  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 28  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2021-M1231-s002

>  <DOI>
10.3390/M1231

$$$$

File : molbank-2021-M1231-s002-mod.mol

 29 32  0  0  0  0  0  0  0  0999 V2000
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0169    1.3917    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1702    2.0946    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3776    1.4191   -0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4034    0.0357   -0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2237   -0.6793   -0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4560   -0.2928    0.3037 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2659   -0.7637    0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4214   -2.1008   -0.2818 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7582   -2.3546   -0.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3338   -1.2263    0.2088 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5591   -3.9046   -0.3890 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2691   -3.4362   -0.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1764   -4.6586   -0.1776 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4184   -3.0118   -0.6463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6001   -4.2685    0.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0922   -5.1496   -1.5170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1133   -4.0789    0.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8739   -4.9751   -0.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5605   -4.8094   -1.3656 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2563   -3.7429   -2.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2653   -2.8494   -1.8435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1131   -4.4582    1.3953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4190   -4.1005    1.6736 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2118   -3.5527    0.6825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6985   -3.3622   -0.5868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3912   -3.7159   -0.8639 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5321   -5.6923   -1.7189 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1982   -5.4609   -2.9618 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  7 11  1  0  0  0  0
  8  1  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
  9 15  1  0  0  0  0
 10  9  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 22  2  0  0  0  0
 16 23  1  0  0  0  0
 16 27  2  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 28  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2021-M1231-s002-mod

>  <DOI>
10.3390/M1231

$$$$

File : molbank-2021-M1230-s002.mol

102136  0  0  0  0  0  0  0  0999 V2000
   13.5763   -5.2021    3.7781 S      0
   12.8037   -4.3247    2.3815 C      0
   11.8198   -4.4265    2.4246 H      0
   13.0190   -3.3601    2.4312 H      0
   13.3168   -4.8929    1.0907 C      0
   14.5980   -4.5942    0.6704 C      0
   15.1468   -4.0183    1.1911 H      0
   15.0830   -5.1320   -0.5084 C      0
   15.9592   -4.9138   -0.8042 H      0
   14.2962   -5.9808   -1.2499 C      0
   14.6410   -6.3681   -2.0456 H      0
   13.0229   -6.2701   -0.8503 C      0
   12.4798   -6.8477   -1.3739 H      0
   12.9322   -9.0261    2.0112 C      0
   13.2814   -9.3812    1.2123 H      0
   13.7560   -7.9601    2.7505 C      0
   14.5437   -7.6948    2.3517 H      0
   12.5224   -5.7203    0.3217 C      0
   11.6333   -5.9140    0.5949 H      0
   12.6654   -4.4908    5.1868 C      0
   11.7066   -4.7250    5.1088 H      0
   13.0072   -4.8832    6.0296 H      0
   12.8109   -3.0009    5.2389 C      0
   11.7039   -2.2003    5.0382 C      0
   10.8644   -2.5972    4.8372 H      0
   11.8099   -0.8246    5.1280 C      0
   11.0412   -0.2806    5.0068 H      0
   13.0251   -0.2449    5.3918 C      0
   13.0976    0.6991    5.4559 H      0
   14.1353   -1.0351    5.5628 C      0
   14.9798   -0.6327    5.7289 H      0
   14.0352   -2.4087    5.4954 C      0
   14.8062   -2.9493    5.6255 H      0
   12.6555   -9.5453    4.6742 B      0
   12.7050  -10.2206    5.4745 H      0
   12.1874  -10.1073    3.0853 B      0
   11.9584  -11.1033    2.7876 H      0
   13.8280   -9.5789    3.3477 B      0
   14.6938  -10.2053    3.1877 H      0
   13.7880   -8.2025    4.4608 B      0
   14.6418   -7.9703    5.0386 H      0
   12.1068   -7.8673    4.8587 B      0
   11.7981   -7.4116    5.7845 H      0
   11.0837   -9.0503    3.9651 B      0
   10.1628   -9.4118    4.3708 H      0
   12.8964   -6.9447    3.6174 B      0
   11.1917   -7.3603    3.4047 B      0
   10.1658   -6.3451    3.5163 H      0
   11.4094   -7.4754    2.2497 H      0
   11.3396   -8.7811    2.2187 B      0
   10.6258   -9.0623    1.4786 H      0
    8.7644    0.9501    3.2220 S      0
    8.4225    2.0094    1.7796 C      0
    7.4715    1.9186    1.5197 H      0
    8.5864    2.9570    2.0178 H      0
    9.2946    1.6265    0.6254 C      0
   10.6153    2.0263    0.5949 C      0
   10.9728    2.5360    1.3130 H      0
   11.4187    1.6882   -0.4744 C      0
   12.3281    1.9594   -0.4902 H      0
   10.8966    0.9509   -1.5240 C      0
   11.4506    0.7144   -2.2589 H      0
    9.5824    0.5636   -1.5052 C      0
    9.2231    0.0689   -2.2325 H      0
    7.6941   -3.0228    1.9424 C      0
    8.1394   -3.6127    1.3938 H      0
    8.4989   -1.9757    2.7346 C      0
    9.5796   -1.9671    2.6630 H      0
    8.7789    0.8902   -0.4313 C      0
    7.8716    0.6098   -0.4160 H      0
    7.8809    1.8579    4.5330 C      0
    6.9569    2.0538    4.2357 H      0
    7.8303    1.2986    5.3473 H      0
    8.5874    3.1384    4.8486 C      0
    8.0173    4.3452    4.4979 C      0
    7.1994    4.3577    4.0158 H      0
    8.6250    5.5351    4.8426 C      0
    8.2237    6.3604    4.6000 H      0
    9.8083    5.5241    5.5345 C      0
   10.2249    6.3426    5.7752 H      0
   10.3943    4.3273    5.8806 C      0
   11.2165    4.3219    6.3569 H      0
    9.7918    3.1333    5.5379 C      0
   10.2011    2.3089    5.7739 H      0
    6.3779   -2.6942    4.3064 B      0
    5.9350   -3.0692    5.2227 H      0
    6.3296   -3.5680    2.7924 B      0
    5.9267   -4.5898    2.6498 H      0
    7.8730   -3.3432    3.6028 B      0
    8.5306   -4.1357    3.9508 H      0
    7.8664   -1.7239    4.3340 B      0
    8.4611   -1.5104    5.1883 H      0
    6.3230   -0.9552    3.9315 B      0
    5.8419   -0.2322    4.5391 H      0
    5.3635   -2.1036    2.9438 B      0
    4.3010   -2.1406    2.9717 H      0
    7.7403   -0.6052    2.9829 B      0
    6.1779   -0.7177    2.1661 B      0
    6.7757   -1.1838    1.2944 H      0
    5.5653    0.1123    1.7555 H      0
    6.2801   -2.3988    1.4435 B      0
    5.8090   -2.7452    0.5883 H      0
  1  2  1
  1 20  1
  1 46  1
  2  3  1
  2  4  1
  2  5  1
  5  6  1
  5 18  1
  6  7  1
  6  8  1
  8  9  1
  8 10  1
 10 11  1
 10 12  1
 12 13  1
 12 18  1
 14 15  1
 14 16  1
 14 36  1
 14 38  1
 14 50  1
 16 17  1
 16 38  1
 16 40  1
 16 46  1
 18 19  1
 20 21  1
 20 22  1
 20 23  1
 23 24  1
 23 32  1
 24 25  1
 24 26  1
 26 27  1
 26 28  1
 28 29  1
 28 30  1
 30 31  1
 30 32  1
 32 33  1
 34 35  1
 34 36  1
 34 38  1
 34 40  1
 34 42  1
 34 44  1
 36 37  1
 36 38  1
 36 44  1
 36 50  1
 38 39  1
 38 40  1
 40 41  1
 40 42  1
 40 46  1
 42 43  1
 42 44  1
 42 46  1
 42 47  1
 44 45  1
 44 47  1
 44 50  1
 46 47  1
 47 48  1
 47 49  1
 47 50  1
 49 50  1
 50 51  1
 52 53  1
 52 71  1
 52 97  1
 53 54  1
 53 55  1
 53 56  1
 56 57  1
 56 69  1
 57 58  1
 57 59  1
 59 60  1
 59 61  1
 61 62  1
 61 63  1
 63 64  1
 63 69  1
 65 66  1
 65 67  1
 65 87  1
 65 89  1
 65101  1
 67 68  1
 67 89  1
 67 91  1
 67 97  1
 69 70  1
 71 72  1
 71 73  1
 71 74  1
 74 75  1
 74 83  1
 75 76  1
 75 77  1
 77 78  1
 77 79  1
 79 80  1
 79 81  1
 81 82  1
 81 83  1
 83 84  1
 85 86  1
 85 87  1
 85 89  1
 85 91  1
 85 93  1
 85 95  1
 87 88  1
 87 89  1
 87 95  1
 87101  1
 89 90  1
 89 91  1
 91 92  1
 91 93  1
 91 97  1
 93 94  1
 93 95  1
 93 97  1
 93 98  1
 95 96  1
 95 98  1
 95101  1
 97 98  1
 98 99  1
 98100  1
 98101  1
 99101  1
101102  1
M  END
>  <MOL_ID>
molbank-2021-M1230-s002

>  <DOI>
10.3390/M1230

$$$$

File : molbank-2021-M1230-s002-mod.mol

102136  0  0  0  0  0  0  0  0999 V2000
   13.5763   -5.2021    3.7781 S      0
   12.8037   -4.3247    2.3815 C      0
   11.8198   -4.4265    2.4246 H      0
   13.0190   -3.3601    2.4312 H      0
   13.3168   -4.8929    1.0907 C      0
   14.5980   -4.5942    0.6704 C      0
   15.1468   -4.0183    1.1911 H      0
   15.0830   -5.1320   -0.5084 C      0
   15.9592   -4.9138   -0.8042 H      0
   14.2962   -5.9808   -1.2499 C      0
   14.6410   -6.3681   -2.0456 H      0
   13.0229   -6.2701   -0.8503 C      0
   12.4798   -6.8477   -1.3739 H      0
   12.9322   -9.0261    2.0112 C      0
   13.2814   -9.3812    1.2123 H      0
   13.7560   -7.9601    2.7505 C      0
   14.5437   -7.6948    2.3517 H      0
   12.5224   -5.7203    0.3217 C      0
   11.6333   -5.9140    0.5949 H      0
   12.6654   -4.4908    5.1868 C      0
   11.7066   -4.7250    5.1088 H      0
   13.0072   -4.8832    6.0296 H      0
   12.8109   -3.0009    5.2389 C      0
   11.7039   -2.2003    5.0382 C      0
   10.8644   -2.5972    4.8372 H      0
   11.8099   -0.8246    5.1280 C      0
   11.0412   -0.2806    5.0068 H      0
   13.0251   -0.2449    5.3918 C      0
   13.0976    0.6991    5.4559 H      0
   14.1353   -1.0351    5.5628 C      0
   14.9798   -0.6327    5.7289 H      0
   14.0352   -2.4087    5.4954 C      0
   14.8062   -2.9493    5.6255 H      0
   12.6555   -9.5453    4.6742 B      0
   12.7050  -10.2206    5.4745 H      0
   12.1874  -10.1073    3.0853 B      0
   11.9584  -11.1033    2.7876 H      0
   13.8280   -9.5789    3.3477 B      0
   14.6938  -10.2053    3.1877 H      0
   13.7880   -8.2025    4.4608 B      0
   14.6418   -7.9703    5.0386 H      0
   12.1068   -7.8673    4.8587 B      0
   11.7981   -7.4116    5.7845 H      0
   11.0837   -9.0503    3.9651 B      0
   10.1628   -9.4118    4.3708 H      0
   12.8964   -6.9447    3.6174 B      0
   11.1917   -7.3603    3.4047 B      0
   10.1658   -6.3451    3.5163 H      0
   11.4094   -7.4754    2.2497 H      0
   11.3396   -8.7811    2.2187 B      0
   10.6258   -9.0623    1.4786 H      0
    8.7644    0.9501    3.2220 S      0
    8.4225    2.0094    1.7796 C      0
    7.4715    1.9186    1.5197 H      0
    8.5864    2.9570    2.0178 H      0
    9.2946    1.6265    0.6254 C      0
   10.6153    2.0263    0.5949 C      0
   10.9728    2.5360    1.3130 H      0
   11.4187    1.6882   -0.4744 C      0
   12.3281    1.9594   -0.4902 H      0
   10.8966    0.9509   -1.5240 C      0
   11.4506    0.7144   -2.2589 H      0
    9.5824    0.5636   -1.5052 C      0
    9.2231    0.0689   -2.2325 H      0
    7.6941   -3.0228    1.9424 C      0
    8.1394   -3.6127    1.3938 H      0
    8.4989   -1.9757    2.7346 C      0
    9.5796   -1.9671    2.6630 H      0
    8.7789    0.8902   -0.4313 C      0
    7.8716    0.6098   -0.4160 H      0
    7.8809    1.8579    4.5330 C      0
    6.9569    2.0538    4.2357 H      0
    7.8303    1.2986    5.3473 H      0
    8.5874    3.1384    4.8486 C      0
    8.0173    4.3452    4.4979 C      0
    7.1994    4.3577    4.0158 H      0
    8.6250    5.5351    4.8426 C      0
    8.2237    6.3604    4.6000 H      0
    9.8083    5.5241    5.5345 C      0
   10.2249    6.3426    5.7752 H      0
   10.3943    4.3273    5.8806 C      0
   11.2165    4.3219    6.3569 H      0
    9.7918    3.1333    5.5379 C      0
   10.2011    2.3089    5.7739 H      0
    6.3779   -2.6942    4.3064 B      0
    5.9350   -3.0692    5.2227 H      0
    6.3296   -3.5680    2.7924 B      0
    5.9267   -4.5898    2.6498 H      0
    7.8730   -3.3432    3.6028 B      0
    8.5306   -4.1357    3.9508 H      0
    7.8664   -1.7239    4.3340 B      0
    8.4611   -1.5104    5.1883 H      0
    6.3230   -0.9552    3.9315 B      0
    5.8419   -0.2322    4.5391 H      0
    5.3635   -2.1036    2.9438 B      0
    4.3010   -2.1406    2.9717 H      0
    7.7403   -0.6052    2.9829 B      0
    6.1779   -0.7177    2.1661 B      0
    6.7757   -1.1838    1.2944 H      0
    5.5653    0.1123    1.7555 H      0
    6.2801   -2.3988    1.4435 B      0
    5.8090   -2.7452    0.5883 H      0
  1  2  1
  1 20  1
  1 46  1
  2  3  1
  2  4  1
  2  5  1
  5  6  1
  5 18  1
  6  7  1
  6  8  1
  8  9  1
  8 10  1
 10 11  1
 10 12  1
 12 13  1
 12 18  1
 14 15  1
 14 16  1
 14 36  1
 14 38  1
 14 50  1
 16 17  1
 16 38  1
 16 40  1
 16 46  1
 18 19  1
 20 21  1
 20 22  1
 20 23  1
 23 24  1
 23 32  1
 24 25  1
 24 26  1
 26 27  1
 26 28  1
 28 29  1
 28 30  1
 30 31  1
 30 32  1
 32 33  1
 34 35  1
 34 36  1
 34 38  1
 34 40  1
 34 42  1
 34 44  1
 36 37  1
 36 38  1
 36 44  1
 36 50  1
 38 39  1
 38 40  1
 40 41  1
 40 42  1
 40 46  1
 42 43  1
 42 44  1
 42 46  1
 42 47  1
 44 45  1
 44 47  1
 44 50  1
 46 47  1
 47 48  1
 47 49  1
 47 50  1
 49 50  1
 50 51  1
 52 53  1
 52 71  1
 52 97  1
 53 54  1
 53 55  1
 53 56  1
 56 57  1
 56 69  1
 57 58  1
 57 59  1
 59 60  1
 59 61  1
 61 62  1
 61 63  1
 63 64  1
 63 69  1
 65 66  1
 65 67  1
 65 87  1
 65 89  1
 65101  1
 67 68  1
 67 89  1
 67 91  1
 67 97  1
 69 70  1
 71 72  1
 71 73  1
 71 74  1
 74 75  1
 74 83  1
 75 76  1
 75 77  1
 77 78  1
 77 79  1
 79 80  1
 79 81  1
 81 82  1
 81 83  1
 83 84  1
 85 86  1
 85 87  1
 85 89  1
 85 91  1
 85 93  1
 85 95  1
 87 88  1
 87 89  1
 87 95  1
 87101  1
 89 90  1
 89 91  1
 91 92  1
 91 93  1
 91 97  1
 93 94  1
 93 95  1
 93 97  1
 93 98  1
 95 96  1
 95 98  1
 95101  1
 97 98  1
 98 99  1
 98100  1
 98101  1
 99101  1
101102  1
M  END
>  <MOL_ID>
molbank-2021-M1230-s002-mod

>  <DOI>
10.3390/M1230

$$$$

File : molbank-2021-M1229-s002.mol

 11 12  0  0  0  0  0  0  0  0999 V2000
   -1.3492    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3492   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6348   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0797   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0797    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6348    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6348    1.6471    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6348   -1.6471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8643   -0.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3492    0.0000    0.0000 Se  0  0  0  0  0  0  0  0  0  0  0  0
    0.8643    0.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  2  0
  6  7  1  0
  3  8  2  0
  4  9  2  0
  9 10  1  0
 10 11  1  0
 11  5  2  0
M  END
>  <MOL_ID>
molbank-2021-M1229-s002

>  <DOI>
10.3390/M1229

$$$$

File : molbank-2021-M1229-s002-mod.mol

 11 12  0  0  0  0  0  0  0  0999 V2000
   -1.2306    3.4127    0.0340 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0486    4.1471    0.0266 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1579    3.5633    0.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2565    2.0606    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0159    1.3180    0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2675    2.1256    0.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9406    1.2446    0.0500 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.1656    4.2422    0.0056 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3955    1.4062   -0.0132 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8664   -0.4321   -0.0181 Se  0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  2  0
  6  7  1  0
  3  8  2  0
  4  9  2  0
  9 10  1  0
 10 11  1  0
 11  5  2  0
M  END
>  <MOL_ID>
molbank-2021-M1229-s002-mod

>  <DOI>
10.3390/M1229

$$$$

File : molbank-2021-M1228-s002.mol

 19 21  0  0  1  0  0  0  0  0999 V2000
   -1.4642    0.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4653    0.2913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5717    0.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1020    0.9226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0663    0.7722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9322    1.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1040    0.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2823   -0.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2669   -0.8430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0732   -0.1716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8949    0.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9103    1.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4863    0.4290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0279   -0.4696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3406   -1.2624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3742   -0.8538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4756   -1.3954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0732   -0.5597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8949    1.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1
  1  6  1  0
  5  6  1  0
  2  3  1  1
  4  5  1  0
  4  7  1  0
  4  3  1  1
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  1 13  1  1
 13 14  1  1
 14 15  1  1
 15 16  1  1
  1 16  1  1
 16 17  2  0
 14 18  2  0
 13 19  1  1
M  END
>  <MOL_ID>
molbank-2021-M1228-s002

>  <DOI>
10.3390/M1228

$$$$

File : molbank-2021-M1228-s002-mod.mol

 19 21  0  0  1  0  0  0  0  0999 V2000
   -2.7713   -3.2918    0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6702   -2.4356    1.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3500   -1.6606    1.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2926   -0.7753    0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3738   -1.6490   -1.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6941   -2.4240   -1.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0167    1.3781    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1710    2.0855    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3773    1.4107   -0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3960    0.0285   -0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2084   -0.6789   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0134   -4.0747    0.0214 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6468   -5.3706    0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3171   -5.5250   -0.0014 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6789   -4.3364   -0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4816   -4.1462   -0.0121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4347   -6.2960    0.0152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3811   -3.5499    0.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  6  1  0
  5  6  1  0
  2  3  1  0
  4  5  1  0
  4  7  1  0
  4  3  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  1 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  1 16  1  0
 16 17  2  0
 14 18  2  0
 13 19  1  0
M  END
>  <MOL_ID>
molbank-2021-M1228-s002-mod

>  <DOI>
10.3390/M1228

$$$$

File : molbank-2021-M1226-s002.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 22 2 0 0
M  V30 BEGIN ATOM
M  V30 1 C -1.243137 0.445500 0.000000 0
M  V30 2 C -1.243137 -0.033000 0.000000 0
M  V30 3 C -0.828713 -0.272250 0.000000 0
M  V30 4 C -0.414563 -0.033000 0.000000 0
M  V30 5 C -0.414563 0.445500 0.000000 0
M  V30 6 C -0.828713 0.684750 0.000000 0
M  V30 7 C -0.000137 0.684750 0.000000 0
M  V30 8 C 0.414287 0.445500 0.000000 0
M  V30 9 O -0.000137 1.163250 0.000000 0
M  V30 10 C 0.828713 0.684750 0.000000 0
M  V30 11 C 0.414287 -0.033000 0.000000 0
M  V30 12 C 1.243137 -0.033000 0.000000 0
M  V30 13 C 1.657563 -0.272250 0.000000 0
M  V30 14 C 0.828713 -0.272250 0.000000 0
M  V30 15 C 0.828713 -0.750750 0.000000 0
M  V30 16 C 1.243137 -0.990000 0.000000 0
M  V30 17 C 1.657563 -0.750750 0.000000 0
M  V30 18 O -1.657563 -0.272250 0.000000 0
M  V30 19 C -1.657563 -1.097250 0.000000 0
M  V30 20 O -0.828713 -0.750750 0.000000 0
M  V30 21 C -0.114263 -1.163250 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 18 19
M  V30 2 1 2 18
M  V30 3 1 20 21
M  V30 4 1 3 20
M  V30 5 2 1 2
M  V30 6 1 2 3
M  V30 7 2 3 4
M  V30 8 1 4 5
M  V30 9 2 5 6
M  V30 10 1 6 1
M  V30 11 1 5 7
M  V30 12 1 7 8
M  V30 13 2 7 9
M  V30 14 1 8 10
M  V30 15 2 8 11
M  V30 16 2 12 13
M  V30 17 1 11 14
M  V30 18 1 14 12
M  V30 19 2 14 15
M  V30 20 1 15 16
M  V30 21 2 16 17
M  V30 22 1 17 13
M  V30 END BOND
M  V30 BEGIN SGROUP
M  V30 1 SUP 1 ATOMS=(2 18 19) XBONDS=(1 2) LABEL=OCH3 CSTATE=(4 2 0.414425 -
M  V30 0.239250 0)
M  V30 2 SUP 2 ATOMS=(2 20 21) XBONDS=(1 4) LABEL=OCH3 CSTATE=(4 4 0.000000 -
M  V30 0.478500 0)
M  V30 END SGROUP
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2021-M1226-s002

>  <DOI>
10.3390/M1226

$$$$

File : molbank-2021-M1226-s002-mod.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 22 2 0 0
M  V30 BEGIN ATOM
M  V30 1 C -1.243137 0.445500 0.000000 0
M  V30 2 C -1.243137 -0.033000 0.000000 0
M  V30 3 C -0.828713 -0.272250 0.000000 0
M  V30 4 C -0.414563 -0.033000 0.000000 0
M  V30 5 C -0.414563 0.445500 0.000000 0
M  V30 6 C -0.828713 0.684750 0.000000 0
M  V30 7 C -0.000137 0.684750 0.000000 0
M  V30 8 C 0.414287 0.445500 0.000000 0
M  V30 9 O -0.000137 1.163250 0.000000 0
M  V30 10 C 0.828713 0.684750 0.000000 0
M  V30 11 C 0.414287 -0.033000 0.000000 0
M  V30 12 C 1.243137 -0.033000 0.000000 0
M  V30 13 C 1.657563 -0.272250 0.000000 0
M  V30 14 C 0.828713 -0.272250 0.000000 0
M  V30 15 C 0.828713 -0.750750 0.000000 0
M  V30 16 C 1.243137 -0.990000 0.000000 0
M  V30 17 C 1.657563 -0.750750 0.000000 0
M  V30 18 O -1.657563 -0.272250 0.000000 0
M  V30 19 C -1.657563 -1.097250 0.000000 0
M  V30 20 O -0.828713 -0.750750 0.000000 0
M  V30 21 C -0.114263 -1.163250 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 18 19
M  V30 2 1 2 18
M  V30 3 1 20 21
M  V30 4 1 3 20
M  V30 5 2 1 2
M  V30 6 1 2 3
M  V30 7 2 3 4
M  V30 8 1 4 5
M  V30 9 2 5 6
M  V30 10 1 6 1
M  V30 11 1 5 7
M  V30 12 1 7 8
M  V30 13 2 7 9
M  V30 14 1 8 10
M  V30 15 2 8 11
M  V30 16 2 12 13
M  V30 17 1 11 14
M  V30 18 1 14 12
M  V30 19 2 14 15
M  V30 20 1 15 16
M  V30 21 2 16 17
M  V30 22 1 17 13
M  V30 END BOND
M  V30 BEGIN SGROUP
M  V30 1 SUP 1 ATOMS=(2 18 19) XBONDS=(1 2) LABEL=OCH3 CSTATE=(4 2 0.414425 -
M  V30 0.239250 0)
M  V30 2 SUP 2 ATOMS=(2 20 21) XBONDS=(1 4) LABEL=OCH3 CSTATE=(4 4 0.000000 -
M  V30 0.478500 0)
M  V30 END SGROUP
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2021-M1226-s002-mod

>  <DOI>
10.3390/M1226

$$$$

File : molbank-2021-M1225-s002.mol

117123  0  0  0  0  0  0  0  0999 V2000
   21.2011    9.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2011    8.1860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4145    7.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6280    8.1860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6280    9.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4145   10.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8373    7.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4145   11.6841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9919    7.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9837    6.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3543    5.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0549    7.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1173    8.0578    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   23.5482   12.5077    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   23.1152   13.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7140   13.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2810   12.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7118    8.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7742    7.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4748    5.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8453    6.0943    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   23.9359   14.9700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3246   14.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1453   15.9537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5773   17.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1887   17.3753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3679   16.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4436    7.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2643    6.0327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6530    6.1787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2209    7.4543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4001    8.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0115    8.4380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9069    4.5273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5182    4.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9502    3.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7710    1.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1596    2.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7276    3.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2031    0.7006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5615    2.9599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.9681    9.8596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.6096    7.6002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.3981   18.3589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.5340   15.8077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.6115   19.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8251   18.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0385   19.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2520   18.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4654   19.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6789   18.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8924   19.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1058   18.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.3193   19.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.5328   18.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.7462   19.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.9597   18.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7474   15.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9609   15.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1743   15.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3879   15.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6013   15.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8147   15.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0283   15.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.2417   15.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.4552   15.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.6686   15.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.8821   15.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.0956   15.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1816   10.5601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3950    9.8596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6086   10.5601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.8220    9.8596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.0354   10.5601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.2489    9.8596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.4624   10.5601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.6759    9.8596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.8893   10.5601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.1028    9.8596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.3163   10.5601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.5297    9.8596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8231    6.8997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0365    7.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2500    6.8997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.4634    7.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.6770    6.8997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.8904    7.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.1038    6.8997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.3174    7.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.5308    6.8997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.7443    7.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.9577    6.8997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.1712    7.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3481    3.6604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1347    2.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9211    3.6604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7077    2.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4942    3.6604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2808    2.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0673    3.6604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8538    2.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6404    3.6604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4269    2.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2134    3.6604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9896    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7761    0.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5626    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3492    0.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1357    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9222    0.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7088    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4953    0.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2818    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0684    0.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8549    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6415    0.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  6  8  1  0  0  0  0
  2  9  1  0  0  0  0
  7 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13  7  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17  8  2  0  0  0  0
  9 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21  9  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 12 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 28 33  1  0  0  0  0
 20 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 34 39  1  0  0  0  0
 37 40  1  0  0  0  0
 36 41  1  0  0  0  0
 32 42  1  0  0  0  0
 31 43  1  0  0  0  0
 25 44  1  0  0  0  0
 24 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 45 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
 42 70  1  0  0  0  0
 70 71  1  0  0  0  0
 71 72  1  0  0  0  0
 72 73  1  0  0  0  0
 73 74  1  0  0  0  0
 74 75  1  0  0  0  0
 75 76  1  0  0  0  0
 76 77  1  0  0  0  0
 77 78  1  0  0  0  0
 78 79  1  0  0  0  0
 79 80  1  0  0  0  0
 80 81  1  0  0  0  0
 43 82  1  0  0  0  0
 82 83  1  0  0  0  0
 83 84  1  0  0  0  0
 84 85  1  0  0  0  0
 85 86  1  0  0  0  0
 86 87  1  0  0  0  0
 87 88  1  0  0  0  0
 88 89  1  0  0  0  0
 89 90  1  0  0  0  0
 90 91  1  0  0  0  0
 91 92  1  0  0  0  0
 92 93  1  0  0  0  0
 41 94  1  0  0  0  0
 94 95  1  0  0  0  0
 95 96  1  0  0  0  0
 96 97  1  0  0  0  0
 97 98  1  0  0  0  0
 98 99  1  0  0  0  0
 99100  1  0  0  0  0
100101  1  0  0  0  0
101102  1  0  0  0  0
102103  1  0  0  0  0
103104  1  0  0  0  0
104105  1  0  0  0  0
 40106  1  0  0  0  0
106107  1  0  0  0  0
107108  1  0  0  0  0
108109  1  0  0  0  0
109110  1  0  0  0  0
110111  1  0  0  0  0
111112  1  0  0  0  0
112113  1  0  0  0  0
113114  1  0  0  0  0
114115  1  0  0  0  0
115116  1  0  0  0  0
116117  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2021-M1225-s002

>  <DOI>
10.3390/M1225

$$$$

File : molbank-2021-M1225-s002-mod.mol

117123  0  0  0  0  0  0  0  0999 V2000
   -3.4641   -2.5173   -0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6123   -1.1350    0.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4872   -0.3109    0.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2140   -0.8691   -0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0662   -2.2509   -0.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1909   -3.0755   -0.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0219    0.0042   -0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0340   -4.5402   -0.2322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9614   -0.5434    0.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0463    1.3540   -0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1903    1.9544   -0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2360    1.1000   -0.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6450   -0.5564   -0.0079 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3535   -5.7027   -0.2473 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2190   -7.0368   -0.4088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9570   -6.5573   -0.4416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8563   -5.1893   -0.3502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1110   -1.2431    0.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2473   -0.4759    0.4313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0364    0.8575    0.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3148    1.1793    0.2393 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5900   -8.4643   -0.4953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9331   -8.8426   -0.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2754  -10.1795   -0.5310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2807  -11.1462   -0.6579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9464  -10.7710   -0.7034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5981   -9.4385   -0.6227 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6594    1.4962   -0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0109    2.8428    0.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3405    3.2110    0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3303    2.2460   -0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9866    0.9006   -0.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6562    0.5241   -0.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0910    1.8887    0.4846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7447    3.2395    0.5560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7356    4.2010    0.6306 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0755    3.8205    0.6456 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4193    2.4787    0.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4359    1.5144    0.5000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0485    4.7671    0.7251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4019    5.5178    0.6947 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9598   -0.0431   -0.2311 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6394    2.6139   -0.0132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6187  -12.4610   -0.7370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5829  -10.5509   -0.4871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5486  -13.3993   -0.8655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1195  -14.8169   -0.9394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9739  -15.8216   -1.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5448  -17.2392   -1.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3991  -18.2439   -1.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9700  -19.6614   -1.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8243  -20.6661   -1.5000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3952  -22.0837   -1.5739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2495  -23.0884   -1.7115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8204  -24.5059   -1.7854 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3253  -25.5106   -1.9230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2456  -26.9282   -1.9969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5498   -9.5069   -0.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9541  -10.1134   -0.3244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9893   -8.9956   -0.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3937   -9.6021   -0.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4289   -8.4843   -0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8332   -9.0908    0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8684   -7.9730    0.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2727   -8.5795    0.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3080   -7.4617    0.3322 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.7123   -8.0682    0.3638 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.7475   -6.9504    0.5042 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.1518   -7.5569    0.5358 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5359   -1.3897   -0.4523 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7606   -2.2810   -0.6685 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3042   -3.6965   -1.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5230   -4.6166   -1.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0808   -6.0009   -1.6012 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2771   -6.9544   -1.5785 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8656   -8.3031   -2.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0233   -9.2943   -2.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6118  -10.6429   -2.6315 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7695  -11.6341   -2.4967 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3580  -12.9827   -3.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5157  -13.9739   -2.9558 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9209    4.0101    0.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4351    4.2284    0.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7366    5.7232    0.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2508    5.9414    0.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5522    7.4363    0.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0664    7.6545    0.2955 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3678    9.1494    0.4201 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8821    9.3676    0.4011 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1835   10.8625    0.5258 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6977   11.0807    0.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9991   12.5755    0.6314 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5134   12.7938    0.6124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0168    5.8432    0.5623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8503    7.3639    0.5367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3610    7.7138    0.5197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1943    9.2273    0.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7087    9.5653    0.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5317   11.0848    0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0399   11.4242    0.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8607   12.9405    0.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3689   13.2799    0.2677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1897   14.7962    0.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3020   15.1356    0.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4812   16.6519    0.4473 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4015    4.3072    0.7365 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3470    5.5065    0.8294 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7956    5.0142    0.8416 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7410    6.2135    0.9345 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1896    5.7212    0.9467 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.1351    6.9205    1.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.5837    6.4282    1.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.5292    7.6275    1.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.9778    7.1351    1.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.9232    8.3344    1.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
  -24.3718    7.8421    1.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
  -25.3173    9.0414    1.3549 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  6  8  1  0  0  0  0
  2  9  1  0  0  0  0
  7 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13  7  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17  8  2  0  0  0  0
  9 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21  9  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 12 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 28 33  1  0  0  0  0
 20 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 34 39  1  0  0  0  0
 37 40  1  0  0  0  0
 36 41  1  0  0  0  0
 32 42  1  0  0  0  0
 31 43  1  0  0  0  0
 25 44  1  0  0  0  0
 24 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 45 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
 42 70  1  0  0  0  0
 70 71  1  0  0  0  0
 71 72  1  0  0  0  0
 72 73  1  0  0  0  0
 73 74  1  0  0  0  0
 74 75  1  0  0  0  0
 75 76  1  0  0  0  0
 76 77  1  0  0  0  0
 77 78  1  0  0  0  0
 78 79  1  0  0  0  0
 79 80  1  0  0  0  0
 80 81  1  0  0  0  0
 43 82  1  0  0  0  0
 82 83  1  0  0  0  0
 83 84  1  0  0  0  0
 84 85  1  0  0  0  0
 85 86  1  0  0  0  0
 86 87  1  0  0  0  0
 87 88  1  0  0  0  0
 88 89  1  0  0  0  0
 89 90  1  0  0  0  0
 90 91  1  0  0  0  0
 91 92  1  0  0  0  0
 92 93  1  0  0  0  0
 41 94  1  0  0  0  0
 94 95  1  0  0  0  0
 95 96  1  0  0  0  0
 96 97  1  0  0  0  0
 97 98  1  0  0  0  0
 98 99  1  0  0  0  0
 99100  1  0  0  0  0
100101  1  0  0  0  0
101102  1  0  0  0  0
102103  1  0  0  0  0
103104  1  0  0  0  0
104105  1  0  0  0  0
 40106  1  0  0  0  0
106107  1  0  0  0  0
107108  1  0  0  0  0
108109  1  0  0  0  0
109110  1  0  0  0  0
110111  1  0  0  0  0
111112  1  0  0  0  0
112113  1  0  0  0  0
113114  1  0  0  0  0
114115  1  0  0  0  0
115116  1  0  0  0  0
116117  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2021-M1225-s002-mod

>  <DOI>
10.3390/M1225

$$$$

File : molbank-2021-M1224-s002.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.494000 7.420000 2.099000 0
M  V30 2 O 5.032000 9.020000 0.615000 0
M  V30 3 O 0.952000 13.569000 3.790000 0
M  V30 4 O -2.245000 16.539000 9.051000 0
M  V30 5 O -2.809000 14.649000 10.126000 0
M  V30 6 C 3.929000 9.714000 2.674000 0 CFG=3 VAL=3
M  V30 7 C -1.850000 14.469000 7.925000 0 CFG=3 VAL=3
M  V30 8 C -2.751000 15.226000 8.854000 0 VAL=3
M  V30 9 C 4.908000 8.772000 1.989000 0 VAL=3
M  V30 10 C 3.554000 10.912000 2.079000 0 VAL=2
M  V30 11 N 0.842000 12.184000 5.614000 0 VAL=2
M  V30 12 C 3.436000 9.399000 3.936000 0 VAL=2
M  V30 13 N 1.269000 12.489000 4.446000 0 CFG=3
M  V30 14 C -1.239000 13.272000 8.313000 0 VAL=2
M  V30 15 C 2.556000 10.264000 4.581000 0 VAL=2
M  V30 16 C -1.602000 14.980000 6.668000 0 CFG=2 VAL=3
M  V30 17 C 3.645000 7.183000 0.966000 0 VAL=2
M  V30 18 C 2.190000 11.457000 3.941000 0 CFG=2
M  V30 19 C 2.689000 11.786000 2.707000 0 VAL=2
M  V30 20 C 3.951000 8.302000 0.003000 0 VAL=2
M  V30 21 C -0.052000 12.981000 6.309000 0 CFG=3 VAL=3
M  V30 22 C -0.372000 12.628000 7.451000 0 CFG=1 VAL=3
M  V30 23 C -3.197000 15.716000 11.003000 0 VAL=2
M  V30 24 C -0.699000 14.155000 5.838000 0 VAL=2
M  V30 25 C -2.754000 16.968000 10.294000 0 VAL=2
M  V30 26 N 0.709000 12.990000 4.891000 0 CFG=3
M  V30 27 N 1.235000 11.857000 5.150000 0 VAL=2
M  V30 28 C -0.194000 13.424000 6.015000 0 CFG=3 VAL=3
M  V30 29 C -0.770000 14.647000 5.703000 0 VAL=2
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 9
M  V30 2 1 1 17
M  V30 3 1 2 9
M  V30 4 1 2 20
M  V30 5 1 3 13
M  V30 6 1 3 26
M  V30 7 1 4 8
M  V30 8 1 4 25
M  V30 9 1 5 8
M  V30 10 1 5 23
M  V30 11 1 6 9
M  V30 12 1 6 10
M  V30 13 1 6 12
M  V30 14 1 7 8
M  V30 15 1 7 14
M  V30 16 1 7 16
M  V30 17 1 10 19
M  V30 18 1 11 13
M  V30 19 1 11 21
M  V30 20 1 12 15
M  V30 21 1 13 18
M  V30 22 1 14 22
M  V30 23 1 15 18
M  V30 24 1 16 24
M  V30 25 1 16 29
M  V30 26 1 17 20
M  V30 27 1 18 19
M  V30 28 1 18 27
M  V30 29 1 21 22
M  V30 30 1 21 24
M  V30 31 1 22 28
M  V30 32 1 23 25
M  V30 33 1 26 27
M  V30 34 1 26 28
M  V30 35 1 28 29
M  V30 END BOND
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2021-M1224-s002

>  <DOI>
10.3390/M1224

$$$$

File : molbank-2021-M1224-s002-mod.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.494000 7.420000 2.099000 0
M  V30 2 O 5.032000 9.020000 0.615000 0
M  V30 3 O 0.952000 13.569000 3.790000 0
M  V30 4 O -2.245000 16.539000 9.051000 0
M  V30 5 O -2.809000 14.649000 10.126000 0
M  V30 6 C 3.929000 9.714000 2.674000 0 CFG=3 VAL=3
M  V30 7 C -1.850000 14.469000 7.925000 0 CFG=3 VAL=3
M  V30 8 C -2.751000 15.226000 8.854000 0 VAL=3
M  V30 9 C 4.908000 8.772000 1.989000 0 VAL=3
M  V30 10 C 3.554000 10.912000 2.079000 0 VAL=2
M  V30 11 N 0.842000 12.184000 5.614000 0 VAL=2
M  V30 12 C 3.436000 9.399000 3.936000 0 VAL=2
M  V30 13 N 1.269000 12.489000 4.446000 0 CFG=3
M  V30 14 C -1.239000 13.272000 8.313000 0 VAL=2
M  V30 15 C 2.556000 10.264000 4.581000 0 VAL=2
M  V30 16 C -1.602000 14.980000 6.668000 0 CFG=2 VAL=3
M  V30 17 C 3.645000 7.183000 0.966000 0 VAL=2
M  V30 18 C 2.190000 11.457000 3.941000 0 CFG=2
M  V30 19 C 2.689000 11.786000 2.707000 0 VAL=2
M  V30 20 C 3.951000 8.302000 0.003000 0 VAL=2
M  V30 21 C -0.052000 12.981000 6.309000 0 CFG=3 VAL=3
M  V30 22 C -0.372000 12.628000 7.451000 0 CFG=1 VAL=3
M  V30 23 C -3.197000 15.716000 11.003000 0 VAL=2
M  V30 24 C -0.699000 14.155000 5.838000 0 VAL=2
M  V30 25 C -2.754000 16.968000 10.294000 0 VAL=2
M  V30 26 N 0.709000 12.990000 4.891000 0 CFG=3
M  V30 27 N 1.235000 11.857000 5.150000 0 VAL=2
M  V30 28 C -0.194000 13.424000 6.015000 0 CFG=3 VAL=3
M  V30 29 C -0.770000 14.647000 5.703000 0 VAL=2
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 9
M  V30 2 1 1 17
M  V30 3 1 2 9
M  V30 4 1 2 20
M  V30 5 1 3 13
M  V30 6 1 3 26
M  V30 7 1 4 8
M  V30 8 1 4 25
M  V30 9 1 5 8
M  V30 10 1 5 23
M  V30 11 1 6 9
M  V30 12 1 6 10
M  V30 13 1 6 12
M  V30 14 1 7 8
M  V30 15 1 7 14
M  V30 16 1 7 16
M  V30 17 1 10 19
M  V30 18 1 11 13
M  V30 19 1 11 21
M  V30 20 1 12 15
M  V30 21 1 13 18
M  V30 22 1 14 22
M  V30 23 1 15 18
M  V30 24 1 16 24
M  V30 25 1 16 29
M  V30 26 1 17 20
M  V30 27 1 18 19
M  V30 28 1 18 27
M  V30 29 1 21 22
M  V30 30 1 21 24
M  V30 31 1 22 28
M  V30 32 1 23 25
M  V30 33 1 26 27
M  V30 34 1 26 28
M  V30 35 1 28 29
M  V30 END BOND
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2021-M1224-s002-mod

>  <DOI>
10.3390/M1224

$$$$

File : molbank-2021-M1222-s002.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 44 48 1 0 1
M  V30 BEGIN ATOM
M  V30 1 C -2.857472 -1.086495 0.000000 0
M  V30 2 C -2.857472 -1.911495 0.000000 0
M  V30 3 C -2.143104 -2.324139 0.000000 0
M  V30 4 C -1.428736 -1.911495 0.000000 0
M  V30 5 C -1.428736 -1.086495 0.000000 0
M  V30 6 C -2.143104 -0.674138 0.000000 0
M  V30 7 C -0.714081 -2.324139 0.000000 0
M  V30 8 C 0.000287 -1.911495 0.000000 0
M  V30 9 C 0.000287 -1.086495 0.000000 0
M  V30 10 C -0.714081 -0.674138 0.000000 0
M  V30 11 C 0.714655 -0.674138 0.000000 0
M  V30 12 C 0.714655 0.150862 0.000000 0
M  V30 13 C 0.000287 0.563506 0.000000 0
M  V30 14 C -0.714081 0.150862 0.000000 0
M  V30 15 C 1.429024 -1.086495 0.000000 0
M  V30 16 C 2.143679 -0.674138 0.000000 0
M  V30 17 C 2.143679 0.150862 0.000000 0
M  V30 18 C 1.429024 0.563506 0.000000 0
M  V30 19 C -2.555748 -3.038507 0.000000 0
M  V30 20 C -1.730747 -3.038507 0.000000 0
M  V30 21 C -1.428736 -0.261494 0.000000 0
M  V30 22 C 0.000287 -0.261494 0.000000 0
M  V30 23 C 0.714655 -1.499139 0.000000 0
M  V30 24 O -3.572415 -2.324139 0.000000 0
M  V30 25 C 2.858047 0.563506 0.000000 0
M  V30 26 C 2.858047 1.388506 0.000000 0
M  V30 27 C 2.143679 1.800863 0.000000 0
M  V30 28 C 1.429024 1.388506 0.000000 0
M  V30 29 C 1.731035 2.515518 0.000000 0
M  V30 30 C 2.556035 2.515518 0.000000 0
M  V30 31 O 0.714655 1.800863 0.000000 0
M  V30 32 C 0.000287 2.213507 0.000000 0
M  V30 33 O 0.000287 3.038507 0.000000 0
M  V30 34 C -0.714081 1.800863 0.000000 0
M  V30 35 F -0.714081 0.975862 0.000000 0
M  V30 36 F -1.428736 1.388506 0.000000 0
M  V30 37 F -1.428736 2.213507 0.000000 0
M  V30 38 H 1.429024 -0.261494 0.000000 0
M  V30 39 H -1.428736 -2.736495 0.000000 0
M  V30 40 H -0.714081 -1.499139 0.000000 0
M  V30 41 H 0.714655 0.975862 0.000000 0
M  V30 42 C 2.858047 -0.261494 0.000000 0
M  V30 43 O 3.572415 0.150862 0.000000 0
M  V30 44 O 2.858047 -1.086495 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 42 43
M  V30 2 1 42 44
M  V30 3 1 17 42 CFG=1
M  V30 4 1 1 2
M  V30 5 1 2 3
M  V30 6 1 3 4
M  V30 7 1 4 5
M  V30 8 1 5 6
M  V30 9 1 6 1
M  V30 10 1 4 7
M  V30 11 1 7 8
M  V30 12 1 8 9
M  V30 13 1 9 10
M  V30 14 1 10 5
M  V30 15 1 9 11
M  V30 16 1 11 12
M  V30 17 1 12 13
M  V30 18 1 13 14
M  V30 19 1 14 10
M  V30 20 1 11 15
M  V30 21 1 15 16
M  V30 22 1 16 17
M  V30 23 1 17 18
M  V30 24 1 18 12
M  V30 25 1 3 19 CFG=1
M  V30 26 1 3 20 CFG=3
M  V30 27 1 5 21 CFG=1
M  V30 28 1 9 22 CFG=1
M  V30 29 1 11 23 CFG=3
M  V30 30 2 2 24
M  V30 31 1 17 25
M  V30 32 1 25 26
M  V30 33 1 26 27
M  V30 34 1 27 28
M  V30 35 1 28 18
M  V30 36 1 27 29 CFG=1
M  V30 37 1 27 30 CFG=3
M  V30 38 1 28 31 CFG=1
M  V30 39 1 31 32
M  V30 40 2 32 33
M  V30 41 1 32 34
M  V30 42 1 34 35
M  V30 43 1 34 36
M  V30 44 1 34 37
M  V30 45 1 18 38 CFG=3
M  V30 46 1 4 39 CFG=3
M  V30 47 1 10 40 CFG=3
M  V30 48 1 12 41 CFG=1
M  V30 END BOND
M  V30 BEGIN SGROUP
M  V30 1 SUP 1 ATOMS=(3 42 43 44) XBONDS=(1 3) LABEL=COOH CSTATE=(4 3 -
M  V30 -0.714368 0.412356 0)
M  V30 END SGROUP
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(11 3 4 5 9 10 11 12 17 18 27 28)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2021-M1222-s002

>  <DOI>
10.3390/M1222

$$$$

File : molbank-2021-M1222-s002-mod.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 44 48 1 0 1
M  V30 BEGIN ATOM
M  V30 1 C -2.857472 -1.086495 0.000000 0
M  V30 2 C -2.857472 -1.911495 0.000000 0
M  V30 3 C -2.143104 -2.324139 0.000000 0
M  V30 4 C -1.428736 -1.911495 0.000000 0
M  V30 5 C -1.428736 -1.086495 0.000000 0
M  V30 6 C -2.143104 -0.674138 0.000000 0
M  V30 7 C -0.714081 -2.324139 0.000000 0
M  V30 8 C 0.000287 -1.911495 0.000000 0
M  V30 9 C 0.000287 -1.086495 0.000000 0
M  V30 10 C -0.714081 -0.674138 0.000000 0
M  V30 11 C 0.714655 -0.674138 0.000000 0
M  V30 12 C 0.714655 0.150862 0.000000 0
M  V30 13 C 0.000287 0.563506 0.000000 0
M  V30 14 C -0.714081 0.150862 0.000000 0
M  V30 15 C 1.429024 -1.086495 0.000000 0
M  V30 16 C 2.143679 -0.674138 0.000000 0
M  V30 17 C 2.143679 0.150862 0.000000 0
M  V30 18 C 1.429024 0.563506 0.000000 0
M  V30 19 C -2.555748 -3.038507 0.000000 0
M  V30 20 C -1.730747 -3.038507 0.000000 0
M  V30 21 C -1.428736 -0.261494 0.000000 0
M  V30 22 C 0.000287 -0.261494 0.000000 0
M  V30 23 C 0.714655 -1.499139 0.000000 0
M  V30 24 O -3.572415 -2.324139 0.000000 0
M  V30 25 C 2.858047 0.563506 0.000000 0
M  V30 26 C 2.858047 1.388506 0.000000 0
M  V30 27 C 2.143679 1.800863 0.000000 0
M  V30 28 C 1.429024 1.388506 0.000000 0
M  V30 29 C 1.731035 2.515518 0.000000 0
M  V30 30 C 2.556035 2.515518 0.000000 0
M  V30 31 O 0.714655 1.800863 0.000000 0
M  V30 32 C 0.000287 2.213507 0.000000 0
M  V30 33 O 0.000287 3.038507 0.000000 0
M  V30 34 C -0.714081 1.800863 0.000000 0
M  V30 35 F -0.714081 0.975862 0.000000 0
M  V30 36 F -1.428736 1.388506 0.000000 0
M  V30 37 F -1.428736 2.213507 0.000000 0
M  V30 38 H 1.429024 -0.261494 0.000000 0
M  V30 39 H -1.428736 -2.736495 0.000000 0
M  V30 40 H -0.714081 -1.499139 0.000000 0
M  V30 41 H 0.714655 0.975862 0.000000 0
M  V30 42 C 2.858047 -0.261494 0.000000 0
M  V30 43 O 3.572415 0.150862 0.000000 0
M  V30 44 O 2.858047 -1.086495 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 42 43
M  V30 2 1 42 44
M  V30 3 1 17 42 CFG=1
M  V30 4 1 1 2
M  V30 5 1 2 3
M  V30 6 1 3 4
M  V30 7 1 4 5
M  V30 8 1 5 6
M  V30 9 1 6 1
M  V30 10 1 4 7
M  V30 11 1 7 8
M  V30 12 1 8 9
M  V30 13 1 9 10
M  V30 14 1 10 5
M  V30 15 1 9 11
M  V30 16 1 11 12
M  V30 17 1 12 13
M  V30 18 1 13 14
M  V30 19 1 14 10
M  V30 20 1 11 15
M  V30 21 1 15 16
M  V30 22 1 16 17
M  V30 23 1 17 18
M  V30 24 1 18 12
M  V30 25 1 3 19 CFG=1
M  V30 26 1 3 20 CFG=3
M  V30 27 1 5 21 CFG=1
M  V30 28 1 9 22 CFG=1
M  V30 29 1 11 23 CFG=3
M  V30 30 2 2 24
M  V30 31 1 17 25
M  V30 32 1 25 26
M  V30 33 1 26 27
M  V30 34 1 27 28
M  V30 35 1 28 18
M  V30 36 1 27 29 CFG=1
M  V30 37 1 27 30 CFG=3
M  V30 38 1 28 31 CFG=1
M  V30 39 1 31 32
M  V30 40 2 32 33
M  V30 41 1 32 34
M  V30 42 1 34 35
M  V30 43 1 34 36
M  V30 44 1 34 37
M  V30 45 1 18 38 CFG=3
M  V30 46 1 4 39 CFG=3
M  V30 47 1 10 40 CFG=3
M  V30 48 1 12 41 CFG=1
M  V30 END BOND
M  V30 BEGIN SGROUP
M  V30 1 SUP 1 ATOMS=(3 42 43 44) XBONDS=(1 3) LABEL=COOH CSTATE=(4 3 -
M  V30 -0.714368 0.412356 0)
M  V30 END SGROUP
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(11 3 4 5 9 10 11 12 17 18 27 28)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2021-M1222-s002-mod

>  <DOI>
10.3390/M1222

$$$$

File : molbank-2021-M1221-s002.mol

 19 22  0  0  0  0  0  0  0  0999 V2000
    0.3881    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3881   -0.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1025   -0.8803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8170   -0.4678    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
    1.8170    0.3572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1025    0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5315   -0.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9440   -1.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3565   -0.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1025    1.5947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3966    0.6122    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8815   -0.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3966   -0.7227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7065   -0.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1190    0.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9440    0.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3565   -0.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9440   -0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1190   -0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9  7  1  0
  6 10  2  0
  1 11  1  0
 11 12  1  0
 12 13  2  0
 13  2  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
M  END
>  <MOL_ID>
molbank-2021-M1221-s002

>  <DOI>
10.3390/M1221

$$$$

File : molbank-2021-M1221-s002-mod.mol

 19 22  0  0  0  0  0  0  0  0999 V2000
    1.2108    2.0621    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4583    1.4715   -0.1659 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5655    0.0740   -0.3595 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3430   -0.7127    0.1078 B   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0163    1.3490    0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4644   -2.1744    0.6677 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1754   -2.8720    1.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8810   -3.3065   -0.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0761    1.9493    0.0178 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4052    3.7960    0.1994 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1520    3.6609    0.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5055    2.3617   -0.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0982    4.7938    0.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6231    6.0916    0.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5116    7.1444    0.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8709    6.9161    0.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3484    5.6322    0.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4711    4.5697    0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9  7  1  0
  6 10  2  0
  1 11  1  0
 11 12  1  0
 12 13  2  0
 13  2  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
M  END
>  <MOL_ID>
molbank-2021-M1221-s002-mod

>  <DOI>
10.3390/M1221

$$$$

File : molbank-2021-M1220-s002.mol

 26 28  0  0  0  0  0  0  0  0999 V2000
   -2.4995    0.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4995   -0.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7850   -0.9213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0705   -0.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0705    0.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7850    0.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3561   -0.9213    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3584   -0.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3584    0.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3561    0.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0705   -0.9196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0597    1.3172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3166    1.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0642    0.8629    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7821   -0.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4943   -0.9196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4943   -1.7446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2088   -2.1571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9232   -1.7446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9232   -0.9196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2088   -0.5071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9232    0.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2116    0.7271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7346    1.3390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4817    0.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6578    2.1571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0
 22 23  1  0
 14 24  1  0
 24 25  1  0
 24 26  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  8 11  1  1
 10 12  1  6
 10 13  1  1
 13 14  2  0
 11 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  22  23
M  SBL   1  1   1
M  SMT   1 H3C^O
M  SBV   1   1    0.7122   -0.4108
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  3  24  25  26
M  SBL   2  1   3
M  SMT   2 NMe2
M  SBV   2   3   -0.6703   -0.4761
M  END
>  <MOL_ID>
molbank-2021-M1220-s002

>  <DOI>
10.3390/M1220

$$$$

File : molbank-2021-M1220-s002-mod.mol

 26 28  0  0  0  0  0  0  0  0999 V2000
    1.1625    3.1437    0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1781    1.7570   -0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0115    1.0563   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2224    1.7384    0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2398    3.1243    0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0447    3.8238    0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4177    1.0055    0.0175 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6747    1.6966    0.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6866    3.0244   -0.4337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5335    3.8947    0.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8460    0.8496   -0.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8222    4.3412    1.5001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4096    5.1094   -0.8179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3163    5.3369   -1.4436 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6976    0.3915    0.8152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7772   -0.5348    0.4137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6753   -1.0188    1.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6808   -1.8832    0.9844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7995   -2.2705   -0.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9126   -1.7939   -1.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9062   -0.9245   -0.9199 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5394    3.0715   -0.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3327    3.8366   -0.0050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2011    6.4661   -2.2648 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3319    7.3865   -2.4075 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0501    6.7265   -2.9809 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0
 22 23  1  0
 14 24  1  0
 24 25  1  0
 24 26  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  8 11  1  0
 10 12  1  0
 10 13  1  0
 13 14  2  0
 11 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  22  23
M  SBL   1  1   1
M  SMT   1 H3C^O
M  SBV   1   1    0.7122   -0.4108
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  3  24  25  26
M  SBL   2  1   3
M  SMT   2 NMe2
M  SBV   2   3   -0.6703   -0.4761
M  END
>  <MOL_ID>
molbank-2021-M1220-s002-mod

>  <DOI>
10.3390/M1220

$$$$

File : molbank-2021-M1219-s006.mol

 30 34  0  0  0  0  0  0  0  0999 V2000
   -1.4240   -1.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4240   -2.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7120   -2.9186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7120   -1.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1360   -1.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8480   -1.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8480   -2.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1360   -2.9186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7120   -2.9186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4240   -2.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4240   -1.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7120   -1.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7120    0.0411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4240    0.4522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4240    1.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7120    1.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1360    1.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1360    2.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4240    2.9186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7120    2.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7120    0.0411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1360    0.0411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7120   -0.4522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1360   -2.9186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1360   -1.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8480   -0.8632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 29 30  3  0
 13 29  1  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  1  0
  1  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  2  1  0
  4 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  5  1  0
  6 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 15  1  0
 17 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 18  1  0
 20 25  2  0
 16 26  1  0
 14 27  1  0
 12 28  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  29  30
M  SBL   1  1   2
M  SMT   1 CN
M  SBV   1   2   -0.7120   -0.4111
M  END
>  <MOL_ID>
molbank-2021-M1219-s006

>  <DOI>
10.3390/M1219

$$$$

File : molbank-2021-M1219-s006-mod.mol

 30 34  0  0  0  0  0  0  0  0999 V2000
   -0.6905   -0.5040   -1.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9811   -1.0022   -1.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6529   -1.0513    0.0026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9794   -1.0150    1.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6890   -0.5173    1.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0261   -0.4633   -2.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6460   -0.9184   -3.5974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9345   -1.4169   -3.5365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6017   -1.4599   -2.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5825   -1.4670    2.2726 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9929   -1.4644    3.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6835   -0.9750    3.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0176   -0.4896    2.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0184    1.5028    0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1549    2.2055    0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0802    3.6748    0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1816    4.2902    0.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2993    3.5320    0.0331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2413    2.1908    0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2383    4.4551    0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1337    5.8283    0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8866    6.4355    0.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2648    5.6766    0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2797    1.5529    0.0212 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3481    1.5688   -0.0115 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2751    0.0040    2.5416 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6702   -1.9467    4.5611 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0396   -0.9700    4.8767 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4713   -0.9660    5.8913 N   0  0  0  0  0  0  0  0  0  0  0  0
 29 30  3  0
 13 29  1  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  1  0
  1  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  2  1  0
  4 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  5  1  0
  6 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 15  1  0
 17 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 18  1  0
 20 25  2  0
 16 26  1  0
 14 27  1  0
 12 28  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  29  30
M  SBL   1  1   2
M  SMT   1 CN
M  SBV   1   2   -0.7120   -0.4111
M  END
>  <MOL_ID>
molbank-2021-M1219-s006-mod

>  <DOI>
10.3390/M1219

$$$$

File : molbank-2021-M1219-s005.mol

 38 42  0  0  0  0  0  0  0  0999 V2000
   -1.8489   -1.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8489   -2.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1369   -2.9346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4249   -2.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4249   -1.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1369   -1.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5609   -1.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2729   -1.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2729   -2.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5609   -2.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2871   -2.9346    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9991   -2.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9991   -1.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2871   -1.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1369    0.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8489    0.4362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8489    1.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1369    1.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4249    1.2583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4249    0.4362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5609    1.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5609    2.4915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8489    2.9026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1369    2.4915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2871    0.0251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5609    0.0251    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.2871   -0.4681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7111   -2.9346    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7111   -1.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230   -0.8792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8439    2.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8439    1.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5584    1.2846    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.2729    1.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2729    2.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5584    2.9346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8439    0.8721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2729    0.8721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 29 30  3  0
 13 29  1  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  1  0
  1  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  2  1  0
  4 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  5  1  0
  6 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 15  1  0
 17 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 18  1  0
 20 25  2  0
 16 26  1  0
 14 27  1  0
 12 28  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 31  1  0
 33 37  1  0
 33 38  1  0
M  CHG  2  26  -1  33   1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  29  30
M  SBL   1  1   2
M  SMT   1 CN
M  SBV   1   2   -0.7120   -0.4111
M  END
>  <MOL_ID>
molbank-2021-M1219-s005

>  <DOI>
10.3390/M1219

$$$$

File : molbank-2021-M1219-s005-mod.mol

 38 42  0  0  0  0  0  0  0  0999 V2000
   -1.2215    1.7490    0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2409    3.1338    0.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4104    3.8158    0.0454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5564    3.2156   -0.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6591    1.8352   -0.3780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5047    0.9632    0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0126    1.0758    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1758    1.7805    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1600    3.1633    0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0428    3.8397    0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5841    3.9787   -0.7155 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7363    3.4692   -1.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9195    2.0771   -1.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8493    1.2418   -0.7892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7519    0.4309    1.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8247   -0.9177    1.6354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0678   -1.3858    3.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2138   -0.4371    4.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1295    0.8800    3.7470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9026    1.3167    2.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1534   -2.7487    3.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3818   -3.1538    4.5971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5264   -2.2158    5.6089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4436   -0.8670    5.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8305    2.5159    2.2935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6782   -1.7947    0.6163 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.9791   -0.1382   -0.8249 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7702    4.3128   -1.4803 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1661    1.5193   -1.5986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1550    1.0768   -1.9403 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9628   10.2903   11.8208 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2445   10.7849   13.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8493   10.3213   13.0565 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.1758   10.8537   11.8640 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8989   10.3590   10.6089 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2693   10.7650   10.6634 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3737   10.6463   13.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8305    9.3128   13.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
 29 30  3  0
 13 29  1  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  1  0
  1  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  2  1  0
  4 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  5  1  0
  6 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 15  1  0
 17 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 18  1  0
 20 25  2  0
 16 26  1  0
 14 27  1  0
 12 28  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 31  1  0
 33 37  1  0
 33 38  1  0
M  CHG  2  26  -1  33   1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  29  30
M  SBL   1  1   2
M  SMT   1 CN
M  SBV   1   2   -0.7120   -0.4111
M  END
>  <MOL_ID>
molbank-2021-M1219-s005-mod

>  <DOI>
10.3390/M1219

$$$$

File : molbank-2021-M1219-s004.mol

 38 42  0  0  0  0  0  0  0  0999 V2000
   -1.8489   -1.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8489   -2.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1369   -2.9346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4249   -2.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4249   -1.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1369   -1.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5609   -1.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2729   -1.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2729   -2.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5609   -2.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2871   -2.9346    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9991   -2.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9991   -1.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2871   -1.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1369    0.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8489    0.4362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8489    1.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1369    1.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4249    1.2583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4249    0.4362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5609    1.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5609    2.4915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8489    2.9026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1369    2.4915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2871    0.0251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5609    0.0251    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.2871   -0.4681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7111   -2.9346    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7111   -1.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230   -0.8792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8439    2.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8439    1.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5584    1.2846    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.2729    1.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2729    2.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5584    2.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8439    0.8721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2729    0.8721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 29 30  3  0
 13 29  1  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  1  0
  1  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  2  1  0
  4 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  5  1  0
  6 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 15  1  0
 17 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 18  1  0
 20 25  2  0
 16 26  1  0
 14 27  1  0
 12 28  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 31  1  0
 33 37  1  0
 33 38  1  0
M  CHG  2  26  -1  33   1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  29  30
M  SBL   1  1   2
M  SMT   1 CN
M  SBV   1   2   -0.7120   -0.4111
M  END
>  <MOL_ID>
molbank-2021-M1219-s004

>  <DOI>
10.3390/M1219

$$$$

File : molbank-2021-M1219-s004-mod.mol

 38 42  0  0  0  0  0  0  0  0999 V2000
   -1.2215    1.7490    0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2409    3.1338    0.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4104    3.8158    0.0454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5564    3.2156   -0.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6591    1.8352   -0.3780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5047    0.9632    0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0126    1.0758    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1758    1.7805    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1600    3.1633    0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0428    3.8397    0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5841    3.9787   -0.7155 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7363    3.4692   -1.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9195    2.0771   -1.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8493    1.2418   -0.7892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7519    0.4309    1.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8247   -0.9177    1.6354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0678   -1.3858    3.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2138   -0.4371    4.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1295    0.8800    3.7470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9026    1.3167    2.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1534   -2.7487    3.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3818   -3.1538    4.5971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5264   -2.2158    5.6089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4436   -0.8670    5.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8305    2.5159    2.2935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6782   -1.7947    0.6163 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.9791   -0.1382   -0.8249 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7702    4.3128   -1.4803 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1661    1.5193   -1.5986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1550    1.0768   -1.9403 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2695    9.8082   13.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8120    9.3382   13.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1487    9.8791   11.8752 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.7907    9.3511   10.6654 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2457    9.8216   10.6089 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9895    9.3128   11.8470 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2188   10.8856   11.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1758    9.6117   11.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
 29 30  3  0
 13 29  1  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  1  0
  1  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  2  1  0
  4 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  5  1  0
  6 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 15  1  0
 17 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 18  1  0
 20 25  2  0
 16 26  1  0
 14 27  1  0
 12 28  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 31  1  0
 33 37  1  0
 33 38  1  0
M  CHG  2  26  -1  33   1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  29  30
M  SBL   1  1   2
M  SMT   1 CN
M  SBV   1   2   -0.7120   -0.4111
M  END
>  <MOL_ID>
molbank-2021-M1219-s004-mod

>  <DOI>
10.3390/M1219

$$$$

File : molbank-2021-M1219-s003.mol

 37 40  0  0  0  0  0  0  0  0999 V2000
    1.6297   -5.8509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6297   -6.6731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3417   -7.0841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0537   -6.6731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0537   -5.8509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3417   -5.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9177   -5.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2058   -5.8509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2058   -6.6731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9177   -7.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7657   -7.0841    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4777   -6.6731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4777   -5.8509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7657   -5.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3417   -4.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6297   -3.7134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6297   -2.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3417   -2.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0537   -2.8912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0537   -3.7134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9177   -2.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9177   -1.6580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6297   -1.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3417   -1.6580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7657   -4.1244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9177   -4.1244    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.7657   -4.6177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1897   -7.0841    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1897   -5.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9017   -5.0288    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0537    5.8509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7657    5.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9017    5.8509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1897    5.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1897    7.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4777    6.6731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4777    5.8509    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
 29 30  3  0
 13 29  1  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  1  0
  1  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  2  1  0
  4 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  5  1  0
  6 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 15  1  0
 17 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 18  1  0
 20 25  2  0
 16 26  1  0
 14 27  1  0
 12 28  1  0
 36 37  1  0
 35 36  1  0
 34 37  1  0
 33 34  1  0
 32 37  1  0
 31 32  1  0
M  CHG  2  26  -1  37   1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  29  30
M  SBL   1  1   2
M  SMT   1 CN
M  SBV   1   2   -0.7120   -0.4111
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  7  31  32  33  34  35  36  37
M  SMT   2 Et\s3\nNH
M  END
>  <MOL_ID>
molbank-2021-M1219-s003

>  <DOI>
10.3390/M1219

$$$$

File : molbank-2021-M1219-s003-mod.mol

 37 40  0  0  0  0  0  0  0  0999 V2000
   -1.2215    1.7490    0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2409    3.1338    0.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4104    3.8158    0.0454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5564    3.2156   -0.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6591    1.8352   -0.3780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5047    0.9632    0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0126    1.0758    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1758    1.7805    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1600    3.1633    0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0428    3.8397    0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5841    3.9787   -0.7155 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7363    3.4692   -1.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9195    2.0771   -1.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8493    1.2418   -0.7892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7519    0.4309    1.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8247   -0.9177    1.6354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0678   -1.3858    3.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2138   -0.4371    4.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1295    0.8800    3.7470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9026    1.3167    2.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1534   -2.7487    3.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3818   -3.1538    4.5971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5264   -2.2158    5.6089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4436   -0.8670    5.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8305    2.5159    2.2935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6782   -1.7947    0.6163 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.9791   -0.1382   -0.8249 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7702    4.3128   -1.4803 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1661    1.5193   -1.5986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1550    1.0768   -1.9403 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4177    9.3128   14.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6744    9.9697   13.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2641    9.4122   10.6089 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6145   10.0065   11.8601 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1758    9.3389   14.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5799    9.9460   14.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2882    9.4846   13.0566 N   0  3  0  0  0  0  0  0  0  0  0  0
 29 30  3  0
 13 29  1  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  1  0
  1  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  2  1  0
  4 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  5  1  0
  6 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 15  1  0
 17 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 18  1  0
 20 25  2  0
 16 26  1  0
 14 27  1  0
 12 28  1  0
 36 37  1  0
 35 36  1  0
 34 37  1  0
 33 34  1  0
 32 37  1  0
 31 32  1  0
M  CHG  2  26  -1  37   1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  29  30
M  SBL   1  1   2
M  SMT   1 CN
M  SBV   1   2   -0.7120   -0.4111
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  7  31  32  33  34  35  36  37
M  SMT   2 Et\s3\nNH
M  END
>  <MOL_ID>
molbank-2021-M1219-s003-mod

>  <DOI>
10.3390/M1219

$$$$

File : molbank-2021-M1219-s002.mol

 35 38  0  0  0  0  0  0  0  0999 V2000
    1.6512   -5.4721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6512   -6.2942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3632   -6.7053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0752   -6.2942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0752   -5.4721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3632   -5.0610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9392   -5.0610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2272   -5.4721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2272   -6.2942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9392   -6.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7872   -6.7053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4992   -6.2942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4992   -5.4721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7872   -5.0610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3632   -3.7456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6512   -3.3345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6512   -2.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3632   -2.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0752   -2.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0752   -3.3345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9392   -2.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9392   -1.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6512   -0.8681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3632   -1.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7872   -3.7456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9392   -3.7456    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.7872   -4.2389    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2112   -6.7053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2112   -5.0610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9232   -4.6499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9232    6.2942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2112    6.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0752    6.2942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7872    6.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4992    6.2942    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
 29 30  3  0
 13 29  1  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  1  0
  1  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  2  1  0
  4 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  5  1  0
  6 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 15  1  0
 17 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 18  1  0
 20 25  2  0
 16 26  1  0
 14 27  1  0
 12 28  1  0
 34 35  1  0
 33 34  1  0
 32 35  1  0
 31 32  1  0
M  CHG  2  26  -1  35   1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  29  30
M  SBL   1  1   2
M  SMT   1 CN
M  SBV   1   2   -0.7120   -0.4111
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  5  31  32  33  34  35
M  SMT   2 Et\s2\nNHH
M  END
>  <MOL_ID>
molbank-2021-M1219-s002

>  <DOI>
10.3390/M1219

$$$$

File : molbank-2021-M1219-s002-mod.mol

 35 38  0  0  0  0  0  0  0  0999 V2000
   -1.2215    1.7490    0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2409    3.1338    0.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4104    3.8158    0.0454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5564    3.2156   -0.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6591    1.8352   -0.3780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5047    0.9632    0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0126    1.0758    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1758    1.7805    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1600    3.1633    0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0428    3.8397    0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5841    3.9787   -0.7155 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7363    3.4692   -1.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9195    2.0771   -1.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8493    1.2418   -0.7892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7519    0.4309    1.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8247   -0.9177    1.6354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0678   -1.3858    3.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2138   -0.4371    4.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1295    0.8800    3.7470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9026    1.3167    2.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1534   -2.7487    3.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3818   -3.1538    4.5971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5264   -2.2158    5.6089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4436   -0.8670    5.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8305    2.5159    2.2935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6782   -1.7947    0.6163 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.9791   -0.1382   -0.8249 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7702    4.3128   -1.4803 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1661    1.5193   -1.5986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1550    1.0768   -1.9403 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9387    9.3128   15.5059 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1987    9.8196   14.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8919    9.3391   10.6089 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1758    9.8325   11.8677 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8863    9.3459   13.0578 N   0  3  0  0  0  0  0  0  0  0  0  0
 29 30  3  0
 13 29  1  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  1  0
  1  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  2  1  0
  4 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  5  1  0
  6 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 15  1  0
 17 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 18  1  0
 20 25  2  0
 16 26  1  0
 14 27  1  0
 12 28  1  0
 34 35  1  0
 33 34  1  0
 32 35  1  0
 31 32  1  0
M  CHG  2  26  -1  35   1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  29  30
M  SBL   1  1   2
M  SMT   1 CN
M  SBV   1   2   -0.7120   -0.4111
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  5  31  32  33  34  35
M  SMT   2 Et\s2\nNHH
M  END
>  <MOL_ID>
molbank-2021-M1219-s002-mod

>  <DOI>
10.3390/M1219

$$$$

File : molbank-2021-M1218-s002.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 27 1 0 0
M  V30 BEGIN ATOM
M  V30 1 N -0.161865 -0.037566 0.000000 0
M  V30 2 C -0.161865 -0.862566 0.000000 0
M  V30 3 C 0.622756 -1.117504 0.000000 0
M  V30 4 N 1.107680 -0.450066 0.000000 0
M  V30 5 C 0.622756 0.217373 0.000000 0
M  V30 6 O -0.829304 -1.347488 0.000000 0
M  V30 7 O 0.877696 -1.902126 0.000000 0
M  V30 8 C -0.829304 0.447357 0.000000 0
M  V30 9 O 0.877696 1.001996 0.000000 0
M  V30 10 C 1.932680 -0.450066 0.000000 0
M  V30 11 C -0.743068 1.267838 0.000000 0
M  V30 12 C -1.410507 1.752761 0.000000 0
M  V30 13 C -2.164181 1.417203 0.000000 0
M  V30 14 C -2.250418 0.596723 0.000000 0
M  V30 15 C -1.582979 0.111799 0.000000 0
M  V30 16 C 2.345180 -1.164536 0.000000 0
M  V30 17 C 3.170180 -1.164536 0.000000 0
M  V30 18 C 3.582680 -0.450066 0.000000 0
M  V30 19 C 3.170180 0.264405 0.000000 0
M  V30 20 C 2.345180 0.264405 0.000000 0
M  V30 21 C -0.896945 -0.488024 0.000000 0
M  V30 22 C -1.582979 -1.011929 0.000000 0
M  V30 23 C -2.250418 -1.496852 0.000000 0
M  V30 24 O -2.831621 1.902126 0.000000 0
M  V30 25 C -3.582680 1.567735 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 24 25
M  V30 2 1 13 24
M  V30 3 1 1 2
M  V30 4 1 2 3
M  V30 5 1 3 4
M  V30 6 1 4 5
M  V30 7 1 5 1
M  V30 8 1 2 6
M  V30 9 2 3 7
M  V30 10 1 1 8
M  V30 11 2 5 9
M  V30 12 1 4 10
M  V30 13 2 8 11
M  V30 14 1 11 12
M  V30 15 2 12 13
M  V30 16 1 13 14
M  V30 17 2 14 15
M  V30 18 1 15 8
M  V30 19 2 10 16
M  V30 20 1 16 17
M  V30 21 2 17 18
M  V30 22 1 18 19
M  V30 23 2 19 20
M  V30 24 1 20 10
M  V30 25 1 2 21
M  V30 26 1 6 22
M  V30 27 1 22 23
M  V30 END BOND
M  V30 BEGIN SGROUP
M  V30 1 SUP 1 ATOMS=(2 24 25) XBONDS=(1 2) LABEL=OCH3 CSTATE=(4 2 0.667439 -
M  V30 -0.484923 0)
M  V30 END SGROUP
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2021-M1218-s002

>  <DOI>
10.3390/M1218

$$$$

File : molbank-2021-M1218-s002-mod.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 27 1 0 0
M  V30 BEGIN ATOM
M  V30 1 N -0.161865 -0.037566 0.000000 0
M  V30 2 C -0.161865 -0.862566 0.000000 0
M  V30 3 C 0.622756 -1.117504 0.000000 0
M  V30 4 N 1.107680 -0.450066 0.000000 0
M  V30 5 C 0.622756 0.217373 0.000000 0
M  V30 6 O -0.829304 -1.347488 0.000000 0
M  V30 7 O 0.877696 -1.902126 0.000000 0
M  V30 8 C -0.829304 0.447357 0.000000 0
M  V30 9 O 0.877696 1.001996 0.000000 0
M  V30 10 C 1.932680 -0.450066 0.000000 0
M  V30 11 C -0.743068 1.267838 0.000000 0
M  V30 12 C -1.410507 1.752761 0.000000 0
M  V30 13 C -2.164181 1.417203 0.000000 0
M  V30 14 C -2.250418 0.596723 0.000000 0
M  V30 15 C -1.582979 0.111799 0.000000 0
M  V30 16 C 2.345180 -1.164536 0.000000 0
M  V30 17 C 3.170180 -1.164536 0.000000 0
M  V30 18 C 3.582680 -0.450066 0.000000 0
M  V30 19 C 3.170180 0.264405 0.000000 0
M  V30 20 C 2.345180 0.264405 0.000000 0
M  V30 21 C -0.896945 -0.488024 0.000000 0
M  V30 22 C -1.582979 -1.011929 0.000000 0
M  V30 23 C -2.250418 -1.496852 0.000000 0
M  V30 24 O -2.831621 1.902126 0.000000 0
M  V30 25 C -3.582680 1.567735 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 24 25
M  V30 2 1 13 24
M  V30 3 1 1 2
M  V30 4 1 2 3
M  V30 5 1 3 4
M  V30 6 1 4 5
M  V30 7 1 5 1
M  V30 8 1 2 6
M  V30 9 2 3 7
M  V30 10 1 1 8
M  V30 11 2 5 9
M  V30 12 1 4 10
M  V30 13 2 8 11
M  V30 14 1 11 12
M  V30 15 2 12 13
M  V30 16 1 13 14
M  V30 17 2 14 15
M  V30 18 1 15 8
M  V30 19 2 10 16
M  V30 20 1 16 17
M  V30 21 2 17 18
M  V30 22 1 18 19
M  V30 23 2 19 20
M  V30 24 1 20 10
M  V30 25 1 2 21
M  V30 26 1 6 22
M  V30 27 1 22 23
M  V30 END BOND
M  V30 BEGIN SGROUP
M  V30 1 SUP 1 ATOMS=(2 24 25) XBONDS=(1 2) LABEL=OCH3 CSTATE=(4 2 0.667439 -
M  V30 -0.484923 0)
M  V30 END SGROUP
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2021-M1218-s002-mod

>  <DOI>
10.3390/M1218

$$$$

File : molbank-2021-M1217-s002.mol

 62 69  0  0  0  0  0  0  0  0999 V2000
    0.3546   -3.1849    0.7994 Ru  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4203    0.2529   -0.2504 P   0  3  0  0  0  0  0  0  0  0  0  0
   -2.5774   -2.8394    3.2223 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5508   -1.7886    3.5903 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3729    0.9380   -2.0531 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7643    3.0522   -2.5896 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2960    3.8368   -2.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1106    4.3189   -1.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9224    4.2081    4.9520 C   0  5  0  0  0  0  0  0  0  0  0  0
   -1.0498    4.1112    6.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8471    0.0786   -4.9543 C   0  5  0  0  0  0  0  0  0  0  0  0
   -4.8729   -0.0910   -6.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7037    0.2665   -3.8693 C   0  5  0  0  0  0  0  0  0  0  0  0
   -7.9871    0.2028   -4.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9260    0.1363   -3.8995 C   0  5  0  0  0  0  0  0  0  0  0  0
   -1.6657    0.0121   -4.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6910    6.2895    1.8428 C   0  5  0  0  0  0  0  0  0  0  0  0
   -0.6500    7.6105    1.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7714    0.5847   -0.6096 C   0  5  0  0  0  0  0  0  0  0  0  0
   -4.7575    0.7392    0.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6865    0.5544   -1.6993 C   0  5  0  0  0  0  0  0  0  0  0  0
   -7.9557    0.7300   -0.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8674    6.1742    4.0056 C   0  5  0  0  0  0  0  0  0  0  0  0
   -0.9461    7.4014    4.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2549   -4.3021   -2.4279 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9632   -3.6387   -3.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5777    4.4929    0.6304 C   0  5  0  0  0  0  0  0  0  0  0  0
   -0.4722    4.6111   -0.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7675   -5.8169   -1.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2965   -6.7562   -0.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4205   -4.4506   -1.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0925   -6.3835   -2.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9564   -3.9810   -2.1805 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6769   -3.0964   -3.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3909   -5.5958   -1.0377 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6203    2.4993    1.5604 C   0  5  0  0  0  0  0  0  0  0  0  0
    3.0659   -4.9808   -0.5404 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9155   -6.4046    0.8246 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6402   -7.1408    1.8797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2498   -6.6985    0.6002 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9660   -7.6105    1.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7918    2.3661    3.7489 C   0  5  0  0  0  0  0  0  0  0  0  0
   -0.8192    1.0452    4.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8731    0.3817   -1.7155 C   0  5  0  0  0  0  0  0  0  0  0  0
    5.4784   -4.5475   -0.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6533   -3.0055   -0.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4373   -5.4293    1.3915 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7049   -4.9324    2.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3555   -6.9501    1.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8977   -5.0020    1.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5266   -5.2415   -2.5344 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8062   -4.5929   -3.7098 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9871   -4.8082   -2.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4448   -6.7562   -2.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6919    0.1765   -2.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8883    3.9171   -4.6479 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8652    2.7320   -6.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3863    4.7885   -4.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0243    5.4915   -5.9417 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4573    4.9917   -7.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0867    6.3671   -6.6909 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9465    6.6854   -5.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 25  1  0  0  0  0
  1 33  1  0  0  0  0
  1 35  1  0  0  0  0
  1 38  1  0  0  0  0
  1 40  1  0  0  0  0
  2  5  1  0  0  0  0
  2 36  1  0  0  0  0
  2 44  1  0  0  0  0
  5  6  1  0  0  0  0
  5 55  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 56  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
  9 42  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 13 14  1  0  0  0  0
 13 21  1  0  0  0  0
 15 16  1  0  0  0  0
 15 44  1  0  0  0  0
 17 18  1  0  0  0  0
 17 23  1  0  0  0  0
 17 27  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 44  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 25 33  1  6  0  0  0
 27 28  1  0  0  0  0
 27 36  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 29 35  1  0  0  0  0
 33 34  1  0  0  0  0
 33 37  1  1  0  0  0
 35 25  1  6  0  0  0
 36 42  1  0  0  0  0
 37  1  1  1  0  0  0
 37 45  1  0  0  0  0
 38 37  1  6  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 35  1  6  0  0  0
 40 41  1  0  0  0  0
 42 43  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 45 51  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 47 50  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 51 54  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  1  0  0  0  0
 59 62  1  0  0  0  0
 59 56  1  0  0  0  0
M  CHG  8   2   1   9  -1  11  -1  13  -1  15  -1  17  -1  19  -1  21  -1
M  CHG  5  23  -1  27  -1  36  -1  42  -1  44  -1
M  END
>  <MOL_ID>
molbank-2021-M1217-s002

>  <DOI>
10.3390/M1217

$$$$

File : molbank-2021-M1217-s002-mod.mol

 62 69  0  0  0  0  0  0  0  0999 V2000
    0.3546   -3.1849    0.7994 Ru  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4203    0.2529   -0.2504 P   0  3  0  0  0  0  0  0  0  0  0  0
   -2.5774   -2.8394    3.2223 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5508   -1.7886    3.5903 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3729    0.9380   -2.0531 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7643    3.0522   -2.5896 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2960    3.8368   -2.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1106    4.3189   -1.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9224    4.2081    4.9520 C   0  5  0  0  0  0  0  0  0  0  0  0
   -1.0498    4.1112    6.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8471    0.0786   -4.9543 C   0  5  0  0  0  0  0  0  0  0  0  0
   -4.8729   -0.0910   -6.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7037    0.2665   -3.8693 C   0  5  0  0  0  0  0  0  0  0  0  0
   -7.9871    0.2028   -4.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9260    0.1363   -3.8995 C   0  5  0  0  0  0  0  0  0  0  0  0
   -1.6657    0.0121   -4.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6910    6.2895    1.8428 C   0  5  0  0  0  0  0  0  0  0  0  0
   -0.6500    7.6105    1.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7714    0.5847   -0.6096 C   0  5  0  0  0  0  0  0  0  0  0  0
   -4.7575    0.7392    0.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6865    0.5544   -1.6993 C   0  5  0  0  0  0  0  0  0  0  0  0
   -7.9557    0.7300   -0.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8674    6.1742    4.0056 C   0  5  0  0  0  0  0  0  0  0  0  0
   -0.9461    7.4014    4.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2549   -4.3021   -2.4279 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9632   -3.6387   -3.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5777    4.4929    0.6304 C   0  5  0  0  0  0  0  0  0  0  0  0
   -0.4722    4.6111   -0.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7675   -5.8169   -1.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2965   -6.7562   -0.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4205   -4.4506   -1.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0925   -6.3835   -2.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9564   -3.9810   -2.1805 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6769   -3.0964   -3.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3909   -5.5958   -1.0377 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6203    2.4993    1.5604 C   0  5  0  0  0  0  0  0  0  0  0  0
    3.0659   -4.9808   -0.5404 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9155   -6.4046    0.8246 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6402   -7.1408    1.8797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2498   -6.6985    0.6002 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9660   -7.6105    1.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7918    2.3661    3.7489 C   0  5  0  0  0  0  0  0  0  0  0  0
   -0.8192    1.0452    4.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8731    0.3817   -1.7155 C   0  5  0  0  0  0  0  0  0  0  0  0
    5.4784   -4.5475   -0.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6533   -3.0055   -0.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4373   -5.4293    1.3915 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7049   -4.9324    2.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3555   -6.9501    1.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8977   -5.0020    1.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5266   -5.2415   -2.5344 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8062   -4.5929   -3.7098 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9871   -4.8082   -2.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4448   -6.7562   -2.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6919    0.1765   -2.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8883    3.9171   -4.6479 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8652    2.7320   -6.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3863    4.7885   -4.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0243    5.4915   -5.9417 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4573    4.9917   -7.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0867    6.3671   -6.6909 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9465    6.6854   -5.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 25  1  0  0  0  0
  1 33  1  0  0  0  0
  1 35  1  0  0  0  0
  1 38  1  0  0  0  0
  1 40  1  0  0  0  0
  2  5  1  0  0  0  0
  2 36  1  0  0  0  0
  2 44  1  0  0  0  0
  5  6  1  0  0  0  0
  5 55  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 56  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
  9 42  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 13 14  1  0  0  0  0
 13 21  1  0  0  0  0
 15 16  1  0  0  0  0
 15 44  1  0  0  0  0
 17 18  1  0  0  0  0
 17 23  1  0  0  0  0
 17 27  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 44  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 25 33  1  6  0  0  0
 27 28  1  0  0  0  0
 27 36  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 29 35  1  0  0  0  0
 33 34  1  0  0  0  0
 33 37  1  1  0  0  0
 35 25  1  6  0  0  0
 36 42  1  0  0  0  0
 37  1  1  1  0  0  0
 37 45  1  0  0  0  0
 38 37  1  6  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 35  1  6  0  0  0
 40 41  1  0  0  0  0
 42 43  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 45 51  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 47 50  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 51 54  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  1  0  0  0  0
 59 62  1  0  0  0  0
 59 56  1  0  0  0  0
M  CHG  8   2   1   9  -1  11  -1  13  -1  15  -1  17  -1  19  -1  21  -1
M  CHG  5  23  -1  27  -1  36  -1  42  -1  44  -1
M  END
>  <MOL_ID>
molbank-2021-M1217-s002-mod

>  <DOI>
10.3390/M1217

$$$$

File : molbank-2021-M1216-s002.mol

 57 62  0  0  0  0  0  0  0  0999 V2000
    5.4365    0.0000    9.5931 Cu     0
    5.5941   -1.1653    7.8295 N      0
    3.8300    0.5730    8.7485 O      0
    2.6300    0.4787    6.8890 O      0
    4.1827   -1.7048   10.7288 O      0
    3.5943    0.1445    7.5768 C      0
    4.5940   -0.8434    7.0231 C      0
    4.4161   -1.3698    5.7371 C      0
    3.7020   -1.0972    5.2079 H      0
    5.3090   -2.2892    5.2766 C      0
    5.2150   -2.6477    4.4237 H      0
    6.3733   -2.6922    6.0993 C      0
    7.3123   -3.6754    5.6883 C      0
    7.2362   -4.0656    4.8478 H      0
    8.3224   -4.0469    6.5187 C      0
    8.9270   -4.6993    6.2475 H      0
    8.4589   -3.4511    7.7862 C      0
    9.1600   -3.7100    8.3397 H      0
    7.5784   -2.4964    8.2188 C      0
    7.6862   -2.1074    9.0567 H      0
    6.5056   -2.1047    7.3879 C      0
    4.6683   -2.5712   11.7944 C      0
    3.9192   -2.9283   12.2972 H      0
    5.2299   -2.0655   12.4019 H      0
    5.4573   -3.6956   11.1837 C      0
    4.8913   -4.2008   10.5947 H      0
    5.7883   -4.2691   11.8786 H      0
    6.1954   -3.3357   10.6867 H      0
    3.6482   -1.3092   11.0896 H      0
    5.2789    1.1653   11.3567 N      0
    7.0430   -0.5730   10.4377 O      0
    8.2430   -0.4787   12.2972 O      0
    6.6903    1.7048    8.4575 O      0
    7.2787   -0.1445   11.6094 C      0
    6.2790    0.8434   12.1631 C      0
    6.4568    1.3698   13.4492 C      0
    7.1710    1.0972   13.9784 H      0
    5.5640    2.2892   13.9096 C      0
    5.6580    2.6477   14.7626 H      0
    4.4997    2.6922   13.0869 C      0
    3.5606    3.6754   13.4979 C      0
    3.6368    4.0656   14.3384 H      0
    2.5506    4.0469   12.6675 C      0
    1.9460    4.6993   12.9387 H      0
    2.4141    3.4511   11.4001 C      0
    1.7130    3.7100   10.8466 H      0
    3.2946    2.4964   10.9674 C      0
    3.1868    2.1074   10.1295 H      0
    4.3674    2.1047   11.7984 C      0
    6.2046    2.5712    7.3919 C      0
    6.9537    2.9283    6.8890 H      0
    5.6431    2.0655    6.7843 H      0
    5.4157    3.6956    8.0026 C      0
    5.9817    4.2008    8.5916 H      0
    5.0847    4.2691    7.3077 H      0
    4.6776    3.3357    8.4995 H      0
    7.2248    1.3092    8.0966 H      0
  1  2  1
  1  3  1
  1  5  1
  1 30  1
  1 31  1
  1 33  1
  2  7  1
  2 21  1
  3  6  1
  4  6  1
  5 22  1
  5 29  1
  6  7  1
  7  8  1
  8  9  1
  8 10  1
 10 11  1
 10 12  1
 12 13  1
 12 21  1
 13 14  1
 13 15  1
 15 16  1
 15 17  1
 17 18  1
 17 19  1
 19 20  1
 19 21  1
 22 23  1
 22 24  1
 22 25  1
 25 26  1
 25 27  1
 25 28  1
 30 35  1
 30 49  1
 31 34  1
 32 34  1
 33 50  1
 33 57  1
 34 35  1
 35 36  1
 36 37  1
 36 38  1
 38 39  1
 38 40  1
 40 41  1
 40 49  1
 41 42  1
 41 43  1
 43 44  1
 43 45  1
 45 46  1
 45 47  1
 47 48  1
 47 49  1
 50 51  1
 50 52  1
 50 53  1
 53 54  1
 53 55  1
 53 56  1
M  END
>  <MOL_ID>
molbank-2021-M1216-s002

>  <DOI>
10.3390/M1216

$$$$

File : molbank-2021-M1216-s002-mod.mol

 57 62  0  0  0  0  0  0  0  0999 V2000
    0.0587    0.8737    0.1620 Cu     0
   -0.8978   -0.1552    0.8936 N      0
   -0.1996    1.9420    1.1912 O      0
   -1.4445    1.8959    3.1790 O      0
    1.2214    0.4127    0.9916 O      0
   -0.2917    1.3848    2.5126 C      0
   -0.4257   -0.1239    2.3032 C      0
   -1.4804   -0.7958    3.1651 C      0
   -2.4377   -0.2933    3.0411 H      0
   -1.5999   -2.2570    2.7007 C      0
   -2.3895   -2.7527    3.2663 H      0
   -1.9377   -2.3092    1.2105 C      0
   -1.9635   -3.7598    0.7293 C      0
   -2.6967   -4.3221    1.3075 H      0
   -2.3460   -3.7966   -0.7521 C      0
   -3.3337   -3.3544   -0.8836 H      0
   -1.3214   -3.0046   -1.5665 C      0
   -1.5996   -3.0273   -2.6205 H      0
   -1.2899   -1.5544   -1.0799 C      0
   -2.2766   -1.1079   -1.2034 H      0
   -0.8985   -1.5214    0.3980 C      0
    2.3137   -0.0203    1.7710 C      0
    2.6727   -0.9776    1.3932 H      0
    3.1151    0.7164    1.7145 H      0
    1.8700   -0.1804    3.2265 C      0
    1.2925    0.6933    3.5285 H      0
    1.2534   -1.0742    3.3221 H      0
    2.7478   -0.2745    3.8657 H      0
    1.0202    1.1310    1.6726 H      0
    0.9827    1.9195   -0.5888 N      0
    0.3844   -0.2158   -0.8252 O      0
    1.8655   -0.2511   -2.6441 O      0
   -1.1025    1.3342   -0.6669 O      0
    1.7644   -0.1648   -1.2238 C      0
    2.2721    1.1936   -0.7386 C      0
    3.1214    1.9526   -1.7422 C      0
    2.5911    2.0370   -2.6895 H      0
    3.3872    3.3554   -1.1727 C      0
    3.9404    3.9442   -1.9058 H      0
    2.0689    4.0597   -0.8523 C      0
    2.3458    5.3991   -0.1675 C      0
    2.9676    6.0167   -0.8152 H      0
    1.0194    6.1144    0.0995 C      0
    0.5022    6.2848   -0.8449 H      0
    0.1445    5.2503    1.0096 C      0
   -0.8030    5.7584    1.1912 H      0
   -0.1220    3.9024    0.3364 C      0
   -0.6370    4.0642   -0.6106 H      0
    1.2068    3.1916    0.0774 C      0
   -2.1946    1.7674   -1.4464 C      0
   -2.6887    0.9036   -1.8913 H      0
   -2.9016    2.3049   -0.8145 H      0
   -1.6937    2.6953   -2.5550 C      0
   -0.9867    2.1578   -3.1870 H      0
   -2.5380    3.0302   -3.1577 H      0
   -1.1996    3.5591   -2.1102 H      0
   -0.8934    2.2928   -0.4271 H      0
  1  2  1
  1  3  1
  1  5  1
  1 30  1
  1 31  1
  1 33  1
  2  7  1
  2 21  1
  3  6  1
  4  6  1
  5 22  1
  5 29  1
  6  7  1
  7  8  1
  8  9  1
  8 10  1
 10 11  1
 10 12  1
 12 13  1
 12 21  1
 13 14  1
 13 15  1
 15 16  1
 15 17  1
 17 18  1
 17 19  1
 19 20  1
 19 21  1
 22 23  1
 22 24  1
 22 25  1
 25 26  1
 25 27  1
 25 28  1
 30 35  1
 30 49  1
 31 34  1
 32 34  1
 33 50  1
 33 57  1
 34 35  1
 35 36  1
 36 37  1
 36 38  1
 38 39  1
 38 40  1
 40 41  1
 40 49  1
 41 42  1
 41 43  1
 43 44  1
 43 45  1
 45 46  1
 45 47  1
 47 48  1
 47 49  1
 50 51  1
 50 52  1
 50 53  1
 53 54  1
 53 55  1
 53 56  1
M  END
>  <MOL_ID>
molbank-2021-M1216-s002-mod

>  <DOI>
10.3390/M1216

$$$$

File : molbank-2021-M1215-s002.mol

 36 36  0  0  0  0  0  0  0  0  1 V2000
   26.6125   -4.7451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4607   -5.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3089   -4.7451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1570   -5.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0052   -4.7451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8534   -5.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7015   -4.7451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5497   -5.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3979   -4.7451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2461   -5.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0943   -4.7451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9425   -5.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7906   -4.7451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6387   -5.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4869   -4.7451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3351   -5.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1833   -4.7451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0315   -5.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6125   -3.4150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.7643   -5.4101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.9161   -4.7451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0680   -5.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0680   -6.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2198   -7.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3716   -6.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3716   -5.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2198   -4.7451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5234   -4.7451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6753   -5.4101    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   33.5234   -3.4150    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   34.6753   -4.0801    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   31.2198   -8.7351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0680   -9.4001    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   32.3716   -9.4001    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   32.3716   -8.0701    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   27.7643   -6.7401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  1 19  2  0  0  0  0
  1 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 24 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 20 36  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2021-M1215-s002

>  <DOI>
10.3390/M1215

$$$$

File : molbank-2021-M1215-s002-mod.mol

 36 36  0  0  0  0  0  0  0  0  1 V2000
   -2.8668   -1.6945   -1.6060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3125   -1.9440   -3.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6270   -2.7269   -3.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0795   -2.9802   -4.4544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3940   -3.7631   -4.4455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8465   -4.0164   -5.8849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1610   -4.7993   -5.8760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6135   -5.0526   -7.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9279   -5.8355   -7.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3805   -6.0888   -8.7460 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6949   -6.8717   -8.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1475   -7.1250  -10.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4619   -7.9079  -10.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9145   -8.1612  -11.6070 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2289   -8.9441  -11.5981 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6814   -9.1974  -13.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9959   -9.9804  -13.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.4484  -10.2336  -14.4681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5347   -2.1028   -0.6797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7259   -1.0177   -1.3675 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2926   -0.7753    0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0167    1.3781    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1710    2.0855    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3773    1.4107   -0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3960    0.0285   -0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2084   -0.6789   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7112   -0.7071   -0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1047   -0.9281   -1.3629 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6825    0.0588    0.6148 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5672   -1.9350    0.6161 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1505    3.5924    0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1566    4.0520    1.3313 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2801    4.0776   -0.6577 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0041    4.0465   -0.6365 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1917   -0.6912   -2.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  1 19  2  0  0  0  0
  1 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 24 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 20 36  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2021-M1215-s002-mod

>  <DOI>
10.3390/M1215

$$$$

File : molbank-2021-M1213-s003.mol

 28 31  0  0  0  0  0  0  0  0999 V2000
   -2.4007   -0.9685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4007   -1.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6862   -2.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9717   -1.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9717   -0.9685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6862   -0.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2573   -2.2060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4572   -1.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4572   -0.9685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2573   -0.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1152   -2.2060    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2573    0.2690    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4102    0.7539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1552    1.5386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6698    1.5386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9247    0.7539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6402    2.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652    2.2060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8777    1.4915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652    0.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8777    0.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7027    0.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1152    0.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7027    1.4915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1152   -0.6519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7027   -1.3664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1152   -2.0808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8777   -1.3664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  2 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 12  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 22 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
M  END
>  <MOL_ID>
molbank-2021-M1213-s003

>  <DOI>
10.3390/M1213

$$$$

File : molbank-2021-M1213-s003-mod.mol

 28 31  0  0  0  0  0  0  0  0999 V2000
    0.9299    6.5278    2.9471 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8222    7.5871    2.7862 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6855    7.6239    1.7331 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6813    6.5807    0.7911 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7738    5.5068    0.9580 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8987    5.5002    2.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5186    6.5916   -0.2518 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5260    5.6249   -1.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6688    4.5345   -1.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7718    4.4590    0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8334    8.8788    3.9460 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8955    3.3783    0.1314 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2075    2.0555    0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0617    1.3680    0.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9325    2.2309    0.4255 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4819    3.4367    0.3929 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0740   -0.1325    0.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2016   -0.7204   -0.0861 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546   -2.0776   -0.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4615   -2.7133   -0.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5161   -4.0916   -0.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3626   -4.8412   -0.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1549   -4.2043   -0.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1028   -2.8261    0.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4174   -6.2398   -0.3413 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5216   -6.8907    0.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4302   -6.2748    0.5913 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6275   -8.3837   -0.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  2 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 12  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 22 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
M  END
>  <MOL_ID>
molbank-2021-M1213-s003-mod

>  <DOI>
10.3390/M1213

$$$$

File : molbank-2021-M1213-s002.mol

 28 31  0  0  0  0  0  0  0  0  1 V2000
   -2.5237   -0.5674    0.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9874    0.1065    0.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6303    0.8478    0.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8093    0.9152    0.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3455    0.2413    0.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7027   -0.5000    0.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4522    1.6564    0.2831 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6313    1.7237    0.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1675    1.0498    0.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5247    0.3086    0.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8084    0.0392    0.2561 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0609   -0.3653   -0.0372 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7620   -0.3837   -0.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9929   -1.1690   -0.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3127   -1.6358   -0.2055 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3386   -1.1391   -0.1063 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7679   -1.4397   -0.2795 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4481   -0.9729   -0.2717 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3865   -0.1558   -0.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6448    0.1943   -0.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5832    1.0114    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2634    1.4782    0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0051    1.1280   -0.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0667    0.3111   -0.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2018    2.2953    0.1138 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4601    2.6455    0.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3986    3.4625    0.2988 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7799    2.1787    0.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 25  1  0  0  0  0
 23 24  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2021-M1213-s002

>  <DOI>
10.3390/M1213

$$$$

File : molbank-2021-M1213-s002-mod.mol

 28 31  0  0  0  0  0  0  0  0  1 V2000
    0.9299    6.5278    2.9471 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8222    7.5871    2.7862 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6855    7.6239    1.7331 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6813    6.5807    0.7911 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7738    5.5068    0.9580 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8987    5.5002    2.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5186    6.5916   -0.2518 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5260    5.6249   -1.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6688    4.5345   -1.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7718    4.4590    0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8334    8.8788    3.9460 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8955    3.3783    0.1314 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2075    2.0555    0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0617    1.3680    0.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9325    2.2309    0.4255 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4819    3.4367    0.3929 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0740   -0.1325    0.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2016   -0.7204   -0.0861 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546   -2.0776   -0.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4615   -2.7133   -0.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5161   -4.0916   -0.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3626   -4.8412   -0.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1549   -4.2043   -0.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1028   -2.8261    0.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4174   -6.2398   -0.3413 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5216   -6.8907    0.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4302   -6.2748    0.5913 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6275   -8.3837   -0.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 25  1  0  0  0  0
 23 24  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2021-M1213-s002-mod

>  <DOI>
10.3390/M1213

$$$$

File : molbank-2021-M1212-s002.mol

 19 21  0  0  0  0  0  0  0  0999 V2000
   -0.1731    2.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9784    1.9679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2259    1.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6677    0.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1381    0.7522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3852    1.5392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1893    1.7186    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6946    0.1453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4482   -0.6399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4988    0.3247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3341   -0.9030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3261   -1.7277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4608   -1.9753    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9394   -1.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0529   -0.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7630   -0.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7550   -1.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0368   -2.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7630   -1.2950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  5  8  1  0
  8  9  2  0
  8 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14  9  1  0
 11 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 12  1  0
 14 19  2  0
M  END
>  <MOL_ID>
molbank-2021-M1212-s002

>  <DOI>
10.3390/M1212

$$$$

File : molbank-2021-M1212-s002-mod.mol

 19 21  0  0  0  0  0  0  0  0999 V2000
    2.0962    4.9905   -1.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6080    5.7542   -0.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9934    5.1484    0.9616 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8575    3.7776    1.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3525    2.9954   -0.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9733    3.6139   -1.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4501    2.8680   -2.1557 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2161    1.5293   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3382    0.7355    0.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0095    0.9626   -0.0621 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6549    1.1496    0.3067 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4362    0.0307    0.3403 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6883   -1.0600    0.1668 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4058   -0.7283    0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1995    2.3853    0.4627 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5310    2.5343    0.6555 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3628    1.4081    0.6956 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8235    0.1656    0.5395 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4681   -1.4947   -0.1530 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  5  8  1  0
  8  9  2  0
  8 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14  9  1  0
 11 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 12  1  0
 14 19  2  0
M  END
>  <MOL_ID>
molbank-2021-M1212-s002-mod

>  <DOI>
10.3390/M1212

$$$$

File : molbank-2021-M1211-s002.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 40 2 0 0
M  V30 BEGIN ATOM
M  V30 1 N -2.578809 1.509180 0.000000 0
M  V30 2 N -4.585068 0.779661 0.000000 0
M  V30 3 N -4.158637 0.073416 0.000000 0
M  V30 4 C -3.355184 0.260735 0.000000 0
M  V30 5 C -3.285054 1.082748 0.000000 0
M  V30 6 C -4.045164 1.403462 0.000000 0
M  V30 7 C -4.479351 -0.686695 0.000000 0
M  V30 8 C -3.981433 -1.344496 0.000000 0
M  V30 9 C -4.302146 -2.104606 0.000000 0
M  V30 10 C -5.120778 -2.206915 0.000000 0
M  V30 11 C -5.618697 -1.549114 0.000000 0
M  V30 12 C -5.297983 -0.789003 0.000000 0
M  V30 13 O -2.731382 -0.279170 0.000000 0
M  V30 14 C -1.856387 1.110770 0.000000 0
M  V30 15 N -1.754078 0.292139 0.000000 0
M  V30 16 N -0.943897 0.136470 0.000000 0
M  V30 17 C -0.545488 0.858892 0.000000 0
M  V30 18 S -1.109438 1.461043 0.000000 0
M  V30 19 S 0.273144 0.961202 0.000000 0
M  V30 20 C 0.771062 0.303401 0.000000 0
M  V30 21 C 1.589694 0.405710 0.000000 0
M  V30 22 O 1.910407 1.165820 0.000000 0
M  V30 23 N 2.087612 -0.252091 0.000000 0
M  V30 24 C 2.906243 -0.149782 0.000000 0
M  V30 25 S 3.470193 -0.751933 0.000000 0
M  V30 26 C 4.217143 -0.401660 0.000000 0
M  V30 27 C 4.114833 0.416972 0.000000 0
M  V30 28 C 4.969074 -0.740522 0.000000 0
M  V30 29 C 5.618697 -0.260753 0.000000 0
M  V30 30 C 5.547822 0.543712 0.000000 0
M  V30 31 C 4.795891 0.882574 0.000000 0
M  V30 32 C 3.304653 0.572641 0.000000 0
M  V30 33 C 2.954380 1.319590 0.000000 0
M  V30 34 N 2.604107 2.066540 0.000000 0
M  V30 35 C -4.232483 2.206915 0.000000 0
M  V30 36 C -5.407082 0.849790 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 6 35
M  V30 2 1 2 36
M  V30 3 1 2 3
M  V30 4 1 3 4
M  V30 5 1 4 5
M  V30 6 2 5 6
M  V30 7 1 2 6
M  V30 8 1 7 8
M  V30 9 2 8 9
M  V30 10 1 9 10
M  V30 11 2 10 11
M  V30 12 1 11 12
M  V30 13 2 7 12
M  V30 14 1 3 7
M  V30 15 2 4 13
M  V30 16 1 1 5
M  V30 17 1 1 14
M  V30 18 2 14 15
M  V30 19 1 15 16
M  V30 20 2 16 17
M  V30 21 1 17 18
M  V30 22 1 18 14
M  V30 23 1 17 19
M  V30 24 1 19 20
M  V30 25 1 20 21
M  V30 26 2 21 22
M  V30 27 1 21 23
M  V30 28 1 23 24
M  V30 29 1 24 25
M  V30 30 1 25 26
M  V30 31 2 26 27
M  V30 32 1 27 32
M  V30 33 2 32 24
M  V30 34 1 26 28
M  V30 35 1 28 29
M  V30 36 1 29 30
M  V30 37 1 30 31
M  V30 38 1 31 27
M  V30 39 1 32 33
M  V30 40 3 33 34
M  V30 END BOND
M  V30 BEGIN SGROUP
M  V30 1 SUP 1 ATOMS=(1 35) XBONDS=(1 1) LABEL="^Me" CSTATE=(4 1 0.187319 -
M  V30 -0.803454 0)
M  V30 2 SUP 2 ATOMS=(1 36) XBONDS=(1 2) LABEL="^Me" CSTATE=(4 2 0.822014 -
M  V30 -0.070129 0)
M  V30 END SGROUP
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2021-M1211-s002

>  <DOI>
10.3390/M1211

$$$$

File : molbank-2021-M1211-s002-mod.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 40 2 0 0
M  V30 BEGIN ATOM
M  V30 1 N -2.578809 1.509180 0.000000 0
M  V30 2 N -4.585068 0.779661 0.000000 0
M  V30 3 N -4.158637 0.073416 0.000000 0
M  V30 4 C -3.355184 0.260735 0.000000 0
M  V30 5 C -3.285054 1.082748 0.000000 0
M  V30 6 C -4.045164 1.403462 0.000000 0
M  V30 7 C -4.479351 -0.686695 0.000000 0
M  V30 8 C -3.981433 -1.344496 0.000000 0
M  V30 9 C -4.302146 -2.104606 0.000000 0
M  V30 10 C -5.120778 -2.206915 0.000000 0
M  V30 11 C -5.618697 -1.549114 0.000000 0
M  V30 12 C -5.297983 -0.789003 0.000000 0
M  V30 13 O -2.731382 -0.279170 0.000000 0
M  V30 14 C -1.856387 1.110770 0.000000 0
M  V30 15 N -1.754078 0.292139 0.000000 0
M  V30 16 N -0.943897 0.136470 0.000000 0
M  V30 17 C -0.545488 0.858892 0.000000 0
M  V30 18 S -1.109438 1.461043 0.000000 0
M  V30 19 S 0.273144 0.961202 0.000000 0
M  V30 20 C 0.771062 0.303401 0.000000 0
M  V30 21 C 1.589694 0.405710 0.000000 0
M  V30 22 O 1.910407 1.165820 0.000000 0
M  V30 23 N 2.087612 -0.252091 0.000000 0
M  V30 24 C 2.906243 -0.149782 0.000000 0
M  V30 25 S 3.470193 -0.751933 0.000000 0
M  V30 26 C 4.217143 -0.401660 0.000000 0
M  V30 27 C 4.114833 0.416972 0.000000 0
M  V30 28 C 4.969074 -0.740522 0.000000 0
M  V30 29 C 5.618697 -0.260753 0.000000 0
M  V30 30 C 5.547822 0.543712 0.000000 0
M  V30 31 C 4.795891 0.882574 0.000000 0
M  V30 32 C 3.304653 0.572641 0.000000 0
M  V30 33 C 2.954380 1.319590 0.000000 0
M  V30 34 N 2.604107 2.066540 0.000000 0
M  V30 35 C -4.232483 2.206915 0.000000 0
M  V30 36 C -5.407082 0.849790 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 6 35
M  V30 2 1 2 36
M  V30 3 1 2 3
M  V30 4 1 3 4
M  V30 5 1 4 5
M  V30 6 2 5 6
M  V30 7 1 2 6
M  V30 8 1 7 8
M  V30 9 2 8 9
M  V30 10 1 9 10
M  V30 11 2 10 11
M  V30 12 1 11 12
M  V30 13 2 7 12
M  V30 14 1 3 7
M  V30 15 2 4 13
M  V30 16 1 1 5
M  V30 17 1 1 14
M  V30 18 2 14 15
M  V30 19 1 15 16
M  V30 20 2 16 17
M  V30 21 1 17 18
M  V30 22 1 18 14
M  V30 23 1 17 19
M  V30 24 1 19 20
M  V30 25 1 20 21
M  V30 26 2 21 22
M  V30 27 1 21 23
M  V30 28 1 23 24
M  V30 29 1 24 25
M  V30 30 1 25 26
M  V30 31 2 26 27
M  V30 32 1 27 32
M  V30 33 2 32 24
M  V30 34 1 26 28
M  V30 35 1 28 29
M  V30 36 1 29 30
M  V30 37 1 30 31
M  V30 38 1 31 27
M  V30 39 1 32 33
M  V30 40 3 33 34
M  V30 END BOND
M  V30 BEGIN SGROUP
M  V30 1 SUP 1 ATOMS=(1 35) XBONDS=(1 1) LABEL="^Me" CSTATE=(4 1 0.187319 -
M  V30 -0.803454 0)
M  V30 2 SUP 2 ATOMS=(1 36) XBONDS=(1 2) LABEL="^Me" CSTATE=(4 2 0.822014 -
M  V30 -0.070129 0)
M  V30 END SGROUP
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2021-M1211-s002-mod

>  <DOI>
10.3390/M1211

$$$$

File : molbank-2021-M1210-s017.mol

 40 45  0  0  0  0  0  0  0  0999 V2000
    0.3354   -2.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3354   -1.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0498   -0.8932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3791   -2.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0498   -2.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3791   -0.8932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7643   -2.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4788   -2.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4788   -3.3682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7643   -3.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0498   -3.3682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3791   -3.3682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0936   -3.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8080   -3.3682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8080   -2.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0936   -2.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1328   -1.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6848   -0.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2723    0.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4653   -0.0727    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8035   -1.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3555   -0.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9430    0.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1361   -0.0727    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2786    0.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6079    0.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1229    1.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4585    2.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2790    2.3599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7639    1.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4283    0.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0991    0.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4346    1.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9497    2.3599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1292    2.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7937    1.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6145    3.1135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4346    3.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2853    3.1135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8006    3.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 37 38  1  0
 29 37  1  0
 39 40  1  0
 34 39  1  0
  1  2  2  0
  2  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  5  1  0
  4 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16  4  1  0
  6 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20  6  1  0
  3 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24  3  1  0
 23 25  1  1
 19 26  1  1
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 25 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 25  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  37  38
M  SBL   1  1   2
M  SMT   1 ^OCH3
M  SBV   1   2    0.3356   -0.7537
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  39  40
M  SBL   2  1   4
M  SMT   2 OCH3
M  SBV   2   4   -0.3356   -0.7537
M  END
>  <MOL_ID>
molbank-2021-M1210-s017

>  <DOI>
10.3390/M1210

$$$$

File : molbank-2021-M1210-s017-mod.mol

 40 45  0  0  0  0  0  0  0  0999 V2000
    2.4779    1.0782   -0.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3213    1.1920   -1.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6068    0.4802   -1.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8725    0.2426    1.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1873    1.7929    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9283    2.0243   -2.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0126    1.0758    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2150    1.7507    0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2357    3.1346    0.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0517    3.8514    0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1584    3.1904    0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1085    0.8296    2.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4771    0.0422    3.4516 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6134   -1.3261    3.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -1.9145    2.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0066   -1.1407    0.9847 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5694    3.1594   -2.6618 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0182    3.7687   -3.7606 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9214    3.1421   -4.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5650    1.7048   -3.3218 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9390   -0.5235   -1.9912 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1989   -1.0371   -1.8145 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9131   -0.4622   -0.8072 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9534    0.7975   -0.0431 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.2877   -0.8370   -0.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1515    3.5975   -5.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0397    2.8715   -5.8782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6760    3.3001   -6.9755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2930    4.4520   -7.6500 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8118    5.1770   -7.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5297    4.7587   -6.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229   -0.1752    0.6346 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2059   -0.5281    0.9938 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8671   -1.5401    0.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2393   -2.2007   -0.7377 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9542   -1.8581   -1.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0010    4.8708   -8.7316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5524    6.0634   -9.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1321   -1.8846    0.6673 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7536   -2.9337   -0.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
 37 38  1  0
 29 37  1  0
 39 40  1  0
 34 39  1  0
  1  2  2  0
  2  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  5  1  0
  4 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16  4  1  0
  6 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20  6  1  0
  3 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24  3  1  0
 23 25  1  0
 19 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 25 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 25  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  37  38
M  SBL   1  1   2
M  SMT   1 ^OCH3
M  SBV   1   2    0.3356   -0.7537
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  39  40
M  SBL   2  1   4
M  SMT   2 OCH3
M  SBV   2   4   -0.3356   -0.7537
M  END
>  <MOL_ID>
molbank-2021-M1210-s017-mod

>  <DOI>
10.3390/M1210

$$$$

File : molbank-2021-M1210-s016.mol

 40 45  0  0  0  0  0  0  0  0999 V2000
    0.0000   -2.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4681   -1.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0202   -0.5725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6077    0.1420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8007   -0.0296    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4681   -1.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0202   -0.5725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6077    0.1420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8007   -0.0296    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9432    0.8957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9432    0.8957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4583    1.5631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7939    2.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6143    2.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0993    1.7356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7637    0.9819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7637    0.9819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0993    1.7356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6143    2.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7939    2.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4583    1.5631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3089    2.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4888    2.8980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3089    2.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6443    3.7375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 37 38  2  0
 28 37  1  0
 39 40  2  0
 35 39  1  0
  1  2  2  0
  2  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  5  1  0
  4 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16  4  1  0
  6 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20  6  1  0
  3 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24  3  1  0
 23 25  1  1
 19 26  1  1
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 25 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 25  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  37  38
M  SBL   1  1   2
M  SMT   1 CHO
M  SBV   1   2   -0.4849   -0.6674
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  39  40
M  SBL   2  1   4
M  SMT   2 ^CHO
M  SBV   2   4    0.4849   -0.6674
M  END
>  <MOL_ID>
molbank-2021-M1210-s016

>  <DOI>
10.3390/M1210

$$$$

File : molbank-2021-M1210-s016-mod.mol

 40 45  0  0  0  0  0  0  0  0999 V2000
   -3.3572    1.4152    1.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5249    1.2238    0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9971    0.4483   -1.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7160    0.8400    1.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8832    2.1937    2.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1714    1.7967    0.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4949    3.4066    2.6037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0467    4.1285    3.6898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9942    3.6544    4.4535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3839    2.4540    4.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8240    1.7190    3.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0559   -0.1542    2.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3279   -0.6866    2.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2672   -0.2386    1.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9381    0.7459    0.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6714    1.2908    0.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0126    1.0758    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1321    1.8319    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9267    3.1780    0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7988    3.5151    0.0287 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000    0.9496   -2.3890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6402    0.0315   -3.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8134   -1.2275   -2.8196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3938   -1.2645   -1.1125 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2833   -2.3871   -3.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9926    4.2006    0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6617    5.5541    0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6757    6.5134    0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0155    6.1093   -0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340    4.7664   -0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3354    3.8125   -0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5943   -2.2362   -4.9591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0283   -3.3198   -5.6970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1696   -4.5570   -5.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8677   -4.7226   -3.7453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4230   -3.6325   -2.9954 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3369    7.9458    0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2191    8.7776    0.0169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0182   -6.0425   -3.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4046   -6.9882   -3.7644 O   0  0  0  0  0  0  0  0  0  0  0  0
 37 38  2  0
 28 37  1  0
 39 40  2  0
 35 39  1  0
  1  2  2  0
  2  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  5  1  0
  4 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16  4  1  0
  6 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20  6  1  0
  3 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24  3  1  0
 23 25  1  0
 19 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 25 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 25  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  37  38
M  SBL   1  1   2
M  SMT   1 CHO
M  SBV   1   2   -0.4849   -0.6674
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  39  40
M  SBL   2  1   4
M  SMT   2 ^CHO
M  SBV   2   4    0.4849   -0.6674
M  END
>  <MOL_ID>
molbank-2021-M1210-s016-mod

>  <DOI>
10.3390/M1210

$$$$

File : molbank-2021-M1210-s015.mol

 44 49  0  0  0  0  0  0  0  0999 V2000
    0.0000   -2.1738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.3488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.9363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.5863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.5863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.9363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.1738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.5863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.4113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.4113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.4113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.4113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.5863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.1738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4681   -1.2718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0202   -0.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6077    0.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8007   -0.1158    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4681   -1.2718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0202   -0.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6077    0.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8007   -0.1158    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9432    0.8094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9432    0.8094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4583    1.4769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7939    2.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6143    2.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0993    1.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7637    0.8957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7637    0.8957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0993    1.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6143    2.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7939    2.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4583    1.4769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9499    3.0704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1966    3.4058    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2853    3.8238    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7032    2.7350    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9499    3.0704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7032    2.7350    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2853    3.8238    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1966    3.4058    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
 37 38  1  0
 37 39  1  0
 37 40  1  0
 29 37  1  0
 41 42  1  0
 41 43  1  0
 41 44  1  0
 34 41  1  0
  1  2  2  0
  2  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  5  1  0
  4 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16  4  1  0
  6 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20  6  1  0
  3 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24  3  1  0
 23 25  1  1
 19 26  1  1
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 25 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 25  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  37  38  39  40
M  SBL   1  1   4
M  SMT   1 ^CF3
M  SBV   1   4    0.3356   -0.7537
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  4  41  42  43  44
M  SBL   2  1   8
M  SMT   2 CF3
M  SBV   2   8   -0.3356   -0.7537
M  END
>  <MOL_ID>
molbank-2021-M1210-s015

>  <DOI>
10.3390/M1210

$$$$

File : molbank-2021-M1210-s015-mod.mol

 44 49  0  0  0  0  0  0  0  0999 V2000
    2.1610   -2.5732   -1.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5373   -1.9982   -0.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1643   -2.8306    1.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4495   -4.0202   -1.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5354   -1.7375   -2.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2499   -0.5568   -0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8816   -1.5596   -2.6109 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2239   -0.7770   -3.6935 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2383   -0.1690   -4.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9032   -0.3406   -4.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5454   -1.1246   -3.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8163   -4.8556   -2.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0910   -6.2069   -2.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9914   -6.7364   -1.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6222   -5.9155   -0.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3616   -4.5614   -0.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0165    1.3676    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    1.9548    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4614    0.7176   -0.0176 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6919   -2.7194    2.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1867   -3.6081    3.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2414   -4.4565    2.8063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0350   -4.1163    1.1035 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4512   -5.5011    3.5876 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4583    3.4110    0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7658    3.9015   -0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9884    5.2628    0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9197    6.1417    0.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6216    5.6626    0.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3845    4.3039    0.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4067   -6.3162    2.9768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0493   -7.2901    3.7124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7492   -7.4606    5.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8035   -6.6565    5.6639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1494   -5.6822    4.9390 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1708    7.6277    0.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2361    8.0952   -1.2927 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1285    8.2739    0.6974 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3810    7.8933    0.6739 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4558   -8.5265    5.8496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7320   -9.7213    5.7752 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5527   -8.1224    7.1855 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7387   -8.7252    5.3283 F   0  0  0  0  0  0  0  0  0  0  0  0
 37 38  1  0
 37 39  1  0
 37 40  1  0
 29 37  1  0
 41 42  1  0
 41 43  1  0
 41 44  1  0
 34 41  1  0
  1  2  2  0
  2  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  5  1  0
  4 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16  4  1  0
  6 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20  6  1  0
  3 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24  3  1  0
 23 25  1  0
 19 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 25 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 25  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  37  38  39  40
M  SBL   1  1   4
M  SMT   1 ^CF3
M  SBV   1   4    0.3356   -0.7537
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  4  41  42  43  44
M  SBL   2  1   8
M  SMT   2 CF3
M  SBV   2   8   -0.3356   -0.7537
M  END
>  <MOL_ID>
molbank-2021-M1210-s015-mod

>  <DOI>
10.3390/M1210

$$$$

File : molbank-2021-M1210-s014.mol

 40 45  0  0  0  0  0  0  0  0999 V2000
    0.0000   -1.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.9721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4681   -0.8952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0202   -0.2821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6077    0.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8007    0.2609    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4681   -0.8952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0202   -0.2821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6077    0.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8007    0.2609    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9432    1.1861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9432    1.1861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4583    1.8535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7939    2.6072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6143    2.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0993    2.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7637    1.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7637    1.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0993    2.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6144    2.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7939    2.6072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4583    1.8535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9499    3.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1253    3.4471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9499    3.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1253    3.4471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 29 37  1  0
 37 38  3  0
 34 39  1  0
 39 40  3  0
  1  2  2  0
  2  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  5  1  0
  4 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16  4  1  0
  6 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20  6  1  0
  3 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24  3  1  0
 23 25  1  1
 19 26  1  1
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 25 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 25  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  37  38
M  SBL   1  1   1
M  SMT   1 ^CN
M  SBV   1   1    0.3356   -0.7537
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  39  40
M  SBL   2  1   3
M  SMT   2 CN
M  SBV   2   3   -0.3356   -0.7537
M  END
>  <MOL_ID>
molbank-2021-M1210-s014

>  <DOI>
10.3390/M1210

$$$$

File : molbank-2021-M1210-s014-mod.mol

 40 45  0  0  0  0  0  0  0  0999 V2000
   -1.5097    2.9971    1.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2293    2.1917    0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0164    1.3616    0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7272    3.8305    1.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5901    3.0198    2.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1452    2.1692   -1.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1031    4.1899    2.5918 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9604    4.2036    3.6718 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1353    3.0626    4.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4520    1.9004    4.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4124    1.8729    3.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7410    3.5810    2.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8758    4.3644    2.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0124    5.3955    1.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0127    5.6487    0.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8700    4.8769    0.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8397    2.6043   -2.3873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8573    2.4837   -3.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0086    1.9493   -2.7993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7983    1.5709   -1.0951 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2550   -0.5594   -0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2787    0.3412   -0.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6311    1.9758   -0.0029 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7121   -0.0036   -0.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2414    1.7178   -3.5741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3642    1.1612   -2.9523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5059    0.9468   -3.6699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5530    1.2841   -5.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4301    1.8403   -5.6486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2903    2.0600   -4.9296 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6755    1.0107   -0.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0030    0.6914   -0.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3997   -0.6500   -0.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4363   -1.6643   -0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1089   -1.3451   -0.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7505    1.0597   -5.7791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7005    0.8816   -6.3761 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7919   -0.9848   -0.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8963   -1.2505   -0.0905 N   0  0  0  0  0  0  0  0  0  0  0  0
 29 37  1  0
 37 38  3  0
 34 39  1  0
 39 40  3  0
  1  2  2  0
  2  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  5  1  0
  4 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16  4  1  0
  6 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20  6  1  0
  3 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24  3  1  0
 23 25  1  0
 19 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 25 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 25  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  37  38
M  SBL   1  1   1
M  SMT   1 ^CN
M  SBV   1   1    0.3356   -0.7537
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  39  40
M  SBL   2  1   3
M  SMT   2 CN
M  SBV   2   3   -0.3356   -0.7537
M  END
>  <MOL_ID>
molbank-2021-M1210-s014-mod

>  <DOI>
10.3390/M1210

$$$$

File : molbank-2021-M1210-s013.mol

 42 47  0  0  0  0  0  0  0  0999 V2000
    0.0000   -1.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.9721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4681   -0.8952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0202   -0.2821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6077    0.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8007    0.2609    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4681   -0.8952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0202   -0.2821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6077    0.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8007    0.2609    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9432    1.1861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9432    1.1861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4583    1.8535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7939    2.6072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6143    2.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0993    2.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7637    1.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7637    1.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0993    2.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6143    2.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7939    2.6072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4583    1.8535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9499    3.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1253    3.4471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3622    2.7330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9499    3.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3622    2.7330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1253    3.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 29 37  1  0
 37 38  2  0
 37 39  1  0
 34 40  1  0
 40 41  2  0
 40 42  1  0
  1  2  2  0
  2  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  5  1  0
  4 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16  4  1  0
  6 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20  6  1  0
  3 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24  3  1  0
 23 25  1  1
 19 26  1  1
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 25 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 25  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  37  38  39
M  SBL   1  1   1
M  SMT   1 ^COCH3
M  SBV   1   1    0.3356   -0.7537
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  3  40  41  42
M  SBL   2  1   4
M  SMT   2 COCH3
M  SBV   2   4   -0.3356   -0.7537
M  END
>  <MOL_ID>
molbank-2021-M1210-s013

>  <DOI>
10.3390/M1210

$$$$

File : molbank-2021-M1210-s013-mod.mol

 42 47  0  0  0  0  0  0  0  0999 V2000
    6.9914    4.6638    1.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    5.0510   -0.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8310    5.7134   -1.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4449    4.9171    1.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3681    3.9988    2.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7623    4.7987   -0.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6940    2.6752    2.5216 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1074    2.0604    3.6076 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1982    2.7505    4.3903 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8706    4.0613    4.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4534    4.6912    3.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0121    5.7979    1.9647 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3713    6.0297    1.9471 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1735    5.3926    1.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6190    4.5192    0.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2622    4.2730    0.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7952    5.7641   -0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5111    5.2875    0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4065    3.9271    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0112    3.2089   -0.0245 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.8950    5.1958   -2.4475 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5237    5.9972   -3.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9836    7.1815   -2.8654 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5975    7.2956   -1.1538 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.6918    8.2112   -3.6453 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1405    3.1740    0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1593    1.7741    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0126    1.0758    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2358    1.7604    0.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2535    3.1621    0.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0806    3.8586    0.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1176    9.3907   -3.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7738   10.3446   -3.7441 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0218   10.1435   -5.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5951    8.9622   -5.7315 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9437    8.0071   -5.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4970    1.0102    0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4813   -0.2029    0.0136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8118    1.7466    0.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7273   11.1693   -5.8860 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0961   12.1917   -5.3470 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9936   10.9526   -7.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
 29 37  1  0
 37 38  2  0
 37 39  1  0
 34 40  1  0
 40 41  2  0
 40 42  1  0
  1  2  2  0
  2  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  5  1  0
  4 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16  4  1  0
  6 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20  6  1  0
  3 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24  3  1  0
 23 25  1  0
 19 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 25 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 25  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  37  38  39
M  SBL   1  1   1
M  SMT   1 ^COCH3
M  SBV   1   1    0.3356   -0.7537
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  3  40  41  42
M  SBL   2  1   4
M  SMT   2 COCH3
M  SBV   2   4   -0.3356   -0.7537
M  END
>  <MOL_ID>
molbank-2021-M1210-s013-mod

>  <DOI>
10.3390/M1210

$$$$

File : molbank-2021-M1210-s012.mol

 42 47  0  0  0  0  0  0  0  0999 V2000
    0.0000   -1.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.9721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4681   -0.8952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0202   -0.2821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6077    0.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8007    0.2609    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4681   -0.8952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0202   -0.2821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6077    0.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8007    0.2609    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9432    1.1861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9432    1.1861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4583    1.8535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7939    2.6072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6143    2.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0993    2.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7637    1.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7637    1.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0993    2.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6143    2.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7939    2.6072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4583    1.8535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9499    3.4471    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.1253    3.4471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3622    2.7330    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.9499    3.4471    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.3622    2.7330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1253    3.4471    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
 29 37  1  0
 37 38  2  0
 37 39  1  0
 34 40  1  0
 40 41  2  0
 40 42  1  0
  1  2  2  0
  2  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  5  1  0
  4 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16  4  1  0
  6 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20  6  1  0
  3 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24  3  1  0
 23 25  1  1
 19 26  1  1
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 25 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 25  1  0
M  CHG  4  37   1  39  -1  40   1  42  -1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  37  38  39
M  SBL   1  1   1
M  SMT   1 ^NO2
M  SBV   1   1    0.3356   -0.7537
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  3  40  41  42
M  SBL   2  1   4
M  SMT   2 NO2
M  SBV   2   4   -0.3356   -0.7537
M  END
>  <MOL_ID>
molbank-2021-M1210-s012

>  <DOI>
10.3390/M1210

$$$$

File : molbank-2021-M1210-s012-mod.mol

 42 47  0  0  0  0  0  0  0  0999 V2000
   -1.4763    3.0305    1.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1796    2.1767    0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0167    1.3797    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6848    3.8587    1.1912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5633    3.0525    2.3262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0583    2.1555   -1.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1347    4.2274    2.6517 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9904    4.2377    3.7301 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1640    3.0941    4.4940 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4799    1.9298    4.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3844    1.9004    3.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7045    3.6097    2.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8362    4.3936    2.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9712    5.4259    1.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9707    5.6798    0.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8289    4.9107    0.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7493    2.5960   -2.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7585    2.4763   -3.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9216    1.9371   -2.7537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7119    1.5585   -1.0496 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2435   -0.5529   -0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2779    0.3568   -0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6316    1.9918   -0.0028 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7100    0.0117   -0.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1537    1.7064   -3.5278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2790    1.1506   -2.9094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4281    0.9378   -3.6405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4705    1.2726   -4.9833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3613    1.8230   -5.6025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2065    2.0473   -4.8837 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6771    1.0228   -0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0151    0.6917   -0.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4031   -0.6373   -0.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4522   -1.6437   -0.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1103   -1.3290   -0.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7082    1.0404   -5.7611 N   0  3  0  0  0  0  0  0  0  0  0  0
   -9.7653    0.5166   -5.1757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7524    1.3575   -7.0386 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.8419   -0.9841   -0.0787 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.7493   -0.0295   -0.0827 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2148   -2.2471   -0.0891 O   0  5  0  0  0  0  0  0  0  0  0  0
 29 37  1  0
 37 38  2  0
 37 39  1  0
 34 40  1  0
 40 41  2  0
 40 42  1  0
  1  2  2  0
  2  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  5  1  0
  4 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16  4  1  0
  6 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20  6  1  0
  3 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24  3  1  0
 23 25  1  0
 19 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 25 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 25  1  0
M  CHG  4  37   1  39  -1  40   1  42  -1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  37  38  39
M  SBL   1  1   1
M  SMT   1 ^NO2
M  SBV   1   1    0.3356   -0.7537
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  3  40  41  42
M  SBL   2  1   4
M  SMT   2 NO2
M  SBV   2   4   -0.3356   -0.7537
M  END
>  <MOL_ID>
molbank-2021-M1210-s012-mod

>  <DOI>
10.3390/M1210

$$$$

File : molbank-2021-M1210-s011.mol

 44 49  0  0  0  0  0  0  0  0999 V2000
   -0.1676   -2.5068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1676   -1.6823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5468   -1.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8820   -2.9195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5468   -2.9195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8820   -1.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2608   -2.5068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9752   -2.9195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9752   -3.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2608   -4.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5468   -3.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8820   -3.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5964   -4.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3108   -3.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3108   -2.9195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5964   -2.5068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6357   -1.6051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1876   -0.9921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7754   -0.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9683   -0.4494    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3001   -1.6051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8520   -0.9921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4397   -0.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6327   -0.4494    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7754    0.4760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5955    0.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9312    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4461    1.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6260    1.8966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2904    1.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1105    0.4760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6260    1.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9616    1.8966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7818    1.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2668    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9312    0.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7818    2.7367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2972    3.4036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6019    2.8230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9371    3.5762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1174    2.7367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9371    2.8230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6329    3.4036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9680    4.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 39 40  1  0
 37 38  2  0
 37 39  1  0
 28 37  1  0
 43 44  1  0
 41 42  2  0
 41 43  1  0
 34 41  1  0
  1  2  2  0
  2  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  5  1  0
  4 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16  4  1  0
  6 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20  6  1  0
  3 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24  3  1  0
 23 25  1  1
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
 19 31  1  1
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 31  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  37  38  39  40
M  SBL   1  1   4
M  SMT   1 CO2CH3
M  SBV   1   4   -0.3356   -0.7537
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  4  41  42  43  44
M  SBL   2  1   8
M  SMT   2 ^CO2CH3
M  SBV   2   8    0.3356   -0.7537
M  END
>  <MOL_ID>
molbank-2021-M1210-s011

>  <DOI>
10.3390/M1210

$$$$

File : molbank-2021-M1210-s011-mod.mol

 44 49  0  0  0  0  0  0  0  0999 V2000
   -9.5973    4.6260   -1.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8320    5.0218    0.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3779    4.8081    0.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0571    4.8405   -1.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9510    3.9908   -2.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4759    5.6545    1.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2399    2.6626   -2.5083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6324    2.0759   -3.5983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7384    2.7988   -4.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4473    4.1143   -4.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0511    4.7162   -2.9685 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6431    5.7162   -1.9289 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0081    5.9112   -1.9161 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7976    5.2424   -0.9969 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2245    4.3737   -0.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8615    4.1645   -0.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5322    5.1214    2.4868 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1868    5.8960    3.4082 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6754    7.0726    2.9214 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2841    7.2160    1.2132 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4370    5.7986    0.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1402    5.3561    0.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9997    3.9996    0.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5848    3.2389    0.0437 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7133    3.2801    0.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6943    1.8810    0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5029    1.2146    0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3008    1.9306    0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3198    3.3296    0.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5112    3.9961    0.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4138    8.0754    3.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8679    9.2495    3.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5518   10.1784    3.8289 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7988    9.9563    5.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3447    8.7823    5.7990 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6658    7.8508    5.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0144    1.2110    0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1435    1.9007    0.0013 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3718    1.1265   -0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5377   10.9591    5.9763 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9324   11.9786    5.4457 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7755   10.7452    7.2855 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5089   11.7754    7.9992 C   0  0  0  0  0  0  0  0  0  0  0  0
 39 40  1  0
 37 38  2  0
 37 39  1  0
 28 37  1  0
 43 44  1  0
 41 42  2  0
 41 43  1  0
 34 41  1  0
  1  2  2  0
  2  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  5  1  0
  4 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16  4  1  0
  6 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20  6  1  0
  3 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24  3  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
 19 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 31  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  37  38  39  40
M  SBL   1  1   4
M  SMT   1 CO2CH3
M  SBV   1   4   -0.3356   -0.7537
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  4  41  42  43  44
M  SBL   2  1   8
M  SMT   2 ^CO2CH3
M  SBV   2   8    0.3356   -0.7537
M  END
>  <MOL_ID>
molbank-2021-M1210-s011-mod

>  <DOI>
10.3390/M1210

$$$$

File : molbank-2021-M1210-s010.mol

 40 45  0  0  0  0  0  0  0  0999 V2000
   -0.2823   -1.7969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2823   -0.9719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4322   -0.5594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9968   -2.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4322   -2.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9968   -0.5594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1466   -1.7969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8611   -2.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8611   -3.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1466   -3.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4322   -3.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9968   -3.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7113   -3.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4257   -3.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4257   -2.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7113   -1.7969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7505   -0.8950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3025   -0.2819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8900    0.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0830    0.2611    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1858   -0.8950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7379   -0.2819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3254    0.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5184    0.2611    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6609    1.1863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2255    1.1863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7406    1.8537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0762    2.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8967    2.6936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3816    2.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0460    1.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4814    1.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8170    2.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3320    2.6936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5116    2.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1760    1.8537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2321    3.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5179    3.0346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6674    3.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3816    3.0346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 29 37  1  0
 37 38  2  0
 34 39  1  0
 39 40  2  0
  1  2  2  0
  2  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  5  1  0
  4 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16  4  1  0
  6 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20  6  1  0
  3 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24  3  1  0
 23 25  1  1
 19 26  1  1
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 25 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 25  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  37  38
M  SBL   1  1   1
M  SMT   1 ^CHO
M  SBV   1   1    0.3354   -0.7533
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  39  40
M  SBL   2  1   3
M  SMT   2 CHO
M  SBV   2   3   -0.3354   -0.7533
M  END
>  <MOL_ID>
molbank-2021-M1210-s010

>  <DOI>
10.3390/M1210

$$$$

File : molbank-2021-M1210-s010-mod.mol

 40 45  0  0  0  0  0  0  0  0999 V2000
   -1.5097    2.9978    1.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2293    2.1924    0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0165    1.3623    0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7272    3.8311    1.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5902    3.0204    2.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1452    2.1698   -1.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1030    4.1905    2.5918 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9604    4.2043    3.6718 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1349    3.0634    4.4357 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4520    1.9011    4.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4124    1.8736    3.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7410    3.5817    2.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8758    4.3651    2.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0123    5.3964    1.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0127    5.6494    0.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8700    4.8775    0.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8396    2.6052   -2.3879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8565    2.4847   -3.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0086    1.9500   -2.7993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7983    1.5716   -1.0951 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2542   -0.5593   -0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2787    0.3419   -0.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6311    1.9765   -0.0029 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7108   -0.0027   -0.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2402    1.7183   -3.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3636    1.1613   -2.9509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5047    0.9468   -3.6670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5522    1.2844   -5.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4268    1.8421   -5.6493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2883    2.0607   -4.9302 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6746    1.0128   -0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0011    0.6947   -0.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3991   -0.6494   -0.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4333   -1.6654   -0.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1073   -1.3454   -0.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7794    1.0545   -5.7979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7532    0.5722   -5.2586 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8258   -0.9926   -0.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6613   -0.1130   -0.0773 O   0  0  0  0  0  0  0  0  0  0  0  0
 29 37  1  0
 37 38  2  0
 34 39  1  0
 39 40  2  0
  1  2  2  0
  2  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  5  1  0
  4 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16  4  1  0
  6 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20  6  1  0
  3 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24  3  1  0
 23 25  1  0
 19 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 25 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 25  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  37  38
M  SBL   1  1   1
M  SMT   1 ^CHO
M  SBV   1   1    0.3354   -0.7533
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  39  40
M  SBL   2  1   3
M  SMT   2 CHO
M  SBV   2   3   -0.3354   -0.7533
M  END
>  <MOL_ID>
molbank-2021-M1210-s010-mod

>  <DOI>
10.3390/M1210

$$$$

File : molbank-2021-M1210-s009.mol

 36 41  0  0  0  0  0  0  0  0999 V2000
    0.0000   -1.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.1828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.8328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.8328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.1828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.8328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.6578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.6578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.6578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.6578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.8328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4681   -0.5183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0202    0.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6077    0.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8007    0.6377    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4681   -0.5183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0202    0.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6077    0.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8007    0.6377    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9432    1.5629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9432    1.5629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4583    2.2304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7939    2.9840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6143    3.0703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0993    2.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7637    1.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7637    1.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0993    2.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6143    3.0703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7939    2.9840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4583    2.2304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  5  1  0
  4 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16  4  1  0
  6 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20  6  1  0
  3 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24  3  1  0
 23 25  1  1
 19 26  1  1
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 25 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 25  1  0
M  END
>  <MOL_ID>
molbank-2021-M1210-s009

>  <DOI>
10.3390/M1210

$$$$

File : molbank-2021-M1210-s009-mod.mol

 36 41  0  0  0  0  0  0  0  0999 V2000
    2.4780    1.0780   -0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3210    1.1913   -1.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6069    0.4792   -1.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8724    0.2427    1.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1872    1.7928    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9282    2.0234   -2.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0126    1.0758    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2151    1.7507    0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2357    3.1346    0.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0517    3.8513    0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1584    3.1902    0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1081    0.8301    2.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4763    0.0431    3.4529 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6127   -1.3253    3.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3805   -1.9141    2.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0064   -1.1405    0.9864 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5697    3.1590   -2.6617 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0190    3.7674   -3.7601 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9220    3.1407   -4.2697 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5652    1.7037   -3.3214 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9396   -0.5255   -1.9891 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1986   -1.0387   -1.8120 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9129   -0.4634   -0.8046 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9534    0.7967   -0.0410 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.2867   -0.8378   -0.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1529    3.5957   -5.4443 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0347    2.8810   -5.8943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6543    3.3427   -6.9952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2739    4.4402   -7.6221 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7728    5.1434   -7.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5168    4.7580   -6.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9406   -0.1853    0.6375 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2234   -0.5678    0.9664 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8342   -1.5327    0.3044 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2553   -2.1731   -0.6942 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9718   -1.8596   -1.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  5  1  0
  4 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16  4  1  0
  6 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20  6  1  0
  3 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24  3  1  0
 23 25  1  0
 19 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 25 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 25  1  0
M  END
>  <MOL_ID>
molbank-2021-M1210-s009-mod

>  <DOI>
10.3390/M1210

$$$$

File : molbank-2021-M1210-s008.mol

 32 36  0  0  0  0  0  0  0  0999 V2000
    0.2956   -1.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4189   -1.3151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4189   -0.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2956   -2.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0101   -1.3151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1333   -1.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0101   -0.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7246   -0.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4390   -0.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4390   -1.3151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7246   -1.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0101   -2.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0101   -3.7901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2956   -4.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4189   -3.7901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4189   -2.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0863   -0.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8314    0.7795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0064    0.7795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2486   -0.0051    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2196   -2.5480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0265   -2.7196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4390   -2.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8870   -1.3920    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4786    1.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2991    1.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7840    2.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4484    2.7818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6279    2.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1430    2.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9333    3.4492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2687    4.2026    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 31 32  3  0
 28 31  1  0
  1  2  2  0
  2  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  5  1  0
  4 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16  4  1  0
  3 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20  3  1  0
  6 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24  6  1  0
 19 25  1  1
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  31  32
M  SBL   1  1   2
M  SMT   1 CN
M  SBV   1   2   -0.4849   -0.6674
M  END
>  <MOL_ID>
molbank-2021-M1210-s008

>  <DOI>
10.3390/M1210

$$$$

File : molbank-2021-M1210-s008-mod.mol

 32 36  0  0  0  0  0  0  0  0999 V2000
   -0.0702    5.3208    0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5980    6.0126   -1.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6180    7.4818   -1.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4713    6.0605    1.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0501    3.8453    0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1379    5.2752   -2.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1677    3.1596    0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1785    1.7807    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0126    1.0758    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2224    1.7480    0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2489    3.1267    0.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1426    5.9549    2.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3693    6.6487    3.5136 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4883    7.4481    3.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1016    7.5575    2.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6041    6.8655    1.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0806    8.2823   -1.9020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0961    9.6266   -1.7029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9399    9.9465   -0.6806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5504    8.4767    0.0668 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4425    5.2722   -2.5961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7006    4.5022   -3.7089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6378    3.8799   -4.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1989    4.2653   -3.2953 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2921   11.3175   -0.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1723   11.5225    0.7994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4985   12.7923    1.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9521   13.8882    0.5048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0723   13.6832   -0.5633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7416   12.4134   -0.9413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2939   15.2198    0.9055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5649   16.2762    1.2233 N   0  0  0  0  0  0  0  0  0  0  0  0
 31 32  3  0
 28 31  1  0
  1  2  2  0
  2  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  5  1  0
  4 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16  4  1  0
  3 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20  3  1  0
  6 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24  6  1  0
 19 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  31  32
M  SBL   1  1   2
M  SMT   1 CN
M  SBV   1   2   -0.4849   -0.6674
M  END
>  <MOL_ID>
molbank-2021-M1210-s008-mod

>  <DOI>
10.3390/M1210

$$$$

File : molbank-2021-M1210-s007.mol

 33 37  0  0  0  0  0  0  0  0999 V2000
    0.1384   -1.6845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5761   -1.2720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5761   -0.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1384   -2.5095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8529   -1.2720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2905   -1.6845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8529   -0.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5674   -0.0345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2818   -0.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2818   -1.2720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5674   -1.6845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8529   -2.9220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8529   -3.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1384   -4.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5761   -3.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5761   -2.9220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2435    0.0380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9886    0.8226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1636    0.8226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0914    0.0380    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3768   -2.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1837   -2.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5962   -1.9620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0442   -1.3489    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3214    1.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1418    1.4038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6268    2.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2912    2.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4707    2.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0142    2.2437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7761    3.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5962    3.5785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2914    4.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 31 32  2  0
 31 33  1  0
 28 31  1  0
  1  2  2  0
  2  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  5  1  0
  4 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16  4  1  0
  3 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20  3  1  0
  6 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24  6  1  0
 19 25  1  1
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  31  32  33
M  SBL   1  1   3
M  SMT   1 COCH3
M  SBV   1   3   -0.4849   -0.6674
M  END
>  <MOL_ID>
molbank-2021-M1210-s007

>  <DOI>
10.3390/M1210

$$$$

File : molbank-2021-M1210-s007-mod.mol

 33 37  0  0  0  0  0  0  0  0999 V2000
   -0.0448    5.3255    0.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5825    6.0121   -1.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6071    7.4813   -1.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5025    6.0706    1.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0201    3.8501    0.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1282    5.2693   -2.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1997    3.1682    0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2150    1.7893    0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0262    1.0807    0.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1856    1.7490    0.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2165    3.1277    0.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1022    5.9671    2.4465 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4151    6.6660    3.5168 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5307    7.4681    3.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1351    7.5751    2.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6316    6.8787    1.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0830    8.2817   -1.9023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0969    9.6252   -1.7070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9356    9.9460   -0.6795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5349    8.4767    0.0779 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4355    5.2609   -2.5684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6991    4.4865   -3.6768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6380    3.8659   -4.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1938    4.2589   -3.2803 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2902   11.3161   -0.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1646   11.5215    0.8034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4935   12.7898    1.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9557   13.8878    0.4969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0803   13.6811   -0.5782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7481   12.4121   -0.9525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3093   15.2526    0.9040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1430   15.4315    1.7670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6369   16.4321    0.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
 31 32  2  0
 31 33  1  0
 28 31  1  0
  1  2  2  0
  2  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  5  1  0
  4 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16  4  1  0
  3 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20  3  1  0
  6 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24  6  1  0
 19 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  31  32  33
M  SBL   1  1   3
M  SMT   1 COCH3
M  SBV   1   3   -0.4849   -0.6674
M  END
>  <MOL_ID>
molbank-2021-M1210-s007-mod

>  <DOI>
10.3390/M1210

$$$$

File : molbank-2021-M1210-s006.mol

 33 37  0  0  0  0  0  0  0  0999 V2000
    0.1384   -1.6845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5761   -1.2720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5761   -0.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1384   -2.5095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8529   -1.2720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2905   -1.6845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8529   -0.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5674   -0.0345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2818   -0.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2818   -1.2720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5674   -1.6845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8529   -2.9220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8529   -3.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1384   -4.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5761   -3.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5761   -2.9220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2435    0.0380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9886    0.8226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1636    0.8226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0914    0.0380    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3768   -2.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1837   -2.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5962   -1.9620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0442   -1.3489    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3214    1.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1418    1.4038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6268    2.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2912    2.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4707    2.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0142    2.2437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7761    3.4923    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.5962    3.5785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2914    4.1595    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
 31 32  2  0
 31 33  1  0
 28 31  1  0
  1  2  2  0
  2  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  5  1  0
  4 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16  4  1  0
  3 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20  3  1  0
  6 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24  6  1  0
 19 25  1  1
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
M  CHG  2  31   1  33  -1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  31  32  33
M  SBL   1  1   3
M  SMT   1 NO2
M  SBV   1   3   -0.4849   -0.6674
M  END
>  <MOL_ID>
molbank-2021-M1210-s006

>  <DOI>
10.3390/M1210

$$$$

File : molbank-2021-M1210-s006-mod.mol

 33 37  0  0  0  0  0  0  0  0999 V2000
   -0.0700    5.3120    0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6302    6.0466   -1.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6493    7.4521   -1.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4669    6.0459    1.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0502    3.8477    0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1484    5.3383   -2.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1735    3.1570    0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1812    1.7805    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0126    1.0758    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2251    1.7477    0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2547    3.1239    0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1499    5.9408    2.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3630    6.6345    3.5081 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4841    7.4344    3.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1003    7.5446    2.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6058    6.8557    1.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0607    8.2666   -1.9835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1155    9.5943   -1.7849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9709    9.9175   -0.7494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5817    8.4480   -0.0022 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4692    5.3329   -2.6272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6922    4.5604   -3.7339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6030    3.9481   -4.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2134    4.3278   -3.3196 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3234   11.2864   -0.3382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2042   11.4955    0.7296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5288   12.7803    1.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9859   13.8625    0.4366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1139   13.6642   -0.6206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7752   12.3859   -1.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3400   15.2387    0.8504 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.1693   15.4314    1.8552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8257   16.2706    0.2138 O   0  5  0  0  0  0  0  0  0  0  0  0
 31 32  2  0
 31 33  1  0
 28 31  1  0
  1  2  2  0
  2  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  5  1  0
  4 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16  4  1  0
  3 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20  3  1  0
  6 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24  6  1  0
 19 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
M  CHG  2  31   1  33  -1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  31  32  33
M  SBL   1  1   3
M  SMT   1 NO2
M  SBV   1   3   -0.4849   -0.6674
M  END
>  <MOL_ID>
molbank-2021-M1210-s006-mod

>  <DOI>
10.3390/M1210

$$$$

File : molbank-2021-M1210-s005.mol

 34 38  0  0  0  0  0  0  0  0999 V2000
    0.8134   -2.5068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8134   -1.6823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5278   -1.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0989   -2.9195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5278   -2.9195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0989   -1.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2417   -2.5068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9561   -2.9195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9561   -3.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2417   -4.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5278   -3.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0989   -3.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6155   -4.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3299   -3.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3299   -2.9195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6155   -2.5068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6548   -1.6051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2067   -0.9921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7944   -0.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0126   -0.4494    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2810   -1.6051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8329   -0.9921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   -0.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6136   -0.4494    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1296    0.4760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6451    1.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9807    1.8966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8008    1.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2858    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9502    0.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1365    2.7367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9561    2.8230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6519    3.4036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9871    4.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 33 34  1  0
 31 32  2  0
 31 33  1  0
 28 31  1  0
  1  2  2  0
  2  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  5  1  0
  4 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16  4  1  0
  6 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20  6  1  0
  3 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24  3  1  0
 19 25  1  1
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  31  32  33  34
M  SBL   1  1   4
M  SMT   1 ^CO2CH3
M  SBV   1   4    0.3356   -0.7537
M  END
>  <MOL_ID>
molbank-2021-M1210-s005

>  <DOI>
10.3390/M1210

$$$$

File : molbank-2021-M1210-s005-mod.mol

 34 38  0  0  0  0  0  0  0  0999 V2000
   -0.0701    5.3209    0.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5978    6.0129   -1.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6177    7.4840   -1.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4711    6.0601    1.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0501    3.8453    0.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1368    5.2768   -2.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1677    3.1596    0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1785    1.7807    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0126    1.0758    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2224    1.7480    0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2489    3.1267    0.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1431    5.9542    2.4386 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3687    6.6476    3.5151 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4880    7.4466    3.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1018    7.5561    2.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6040    6.8652    1.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4459    5.2763   -2.5924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7123    4.5135   -3.6988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6280    3.8789   -4.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1937    4.2686   -3.2903 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0776    8.2859   -1.8960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1070    9.6351   -1.6881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9351    9.9486   -0.6862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5489    8.4830    0.0666 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6535    3.0044   -5.4159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4728    2.4059   -5.8694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4965    1.5956   -6.9677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7016    1.3632   -7.6398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8822    1.9616   -7.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8594    2.7681   -6.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7273    0.4874   -8.8252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7020   -0.0327   -9.2188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8880    0.2635   -9.4725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8385   -0.6095  -10.6318 C   0  0  0  0  0  0  0  0  0  0  0  0
 33 34  1  0
 31 32  2  0
 31 33  1  0
 28 31  1  0
  1  2  2  0
  2  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  5  1  0
  4 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16  4  1  0
  6 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20  6  1  0
  3 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24  3  1  0
 19 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  31  32  33  34
M  SBL   1  1   4
M  SMT   1 ^CO2CH3
M  SBV   1   4    0.3356   -0.7537
M  END
>  <MOL_ID>
molbank-2021-M1210-s005-mod

>  <DOI>
10.3390/M1210

$$$$

File : molbank-2021-M1210-s004.mol

 32 36  0  0  0  0  0  0  0  0999 V2000
    0.1384   -1.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5761   -0.9815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5761   -0.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1384   -2.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8529   -0.9815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2905   -1.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8529   -0.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5674    0.2560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2818   -0.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2818   -0.9815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5674   -1.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8529   -2.6315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8529   -3.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1384   -3.8690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5761   -3.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5761   -2.6315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2435    0.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9886    1.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1636    1.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0914    0.3284    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3768   -2.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1837   -2.3860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5962   -1.6715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0442   -1.0584    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3214    1.7805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1418    1.6942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6268    2.3617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2912    3.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4707    3.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0142    2.5342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7761    3.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5962    3.8690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 31 32  2  0
 28 31  1  0
  1  2  2  0
  2  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  5  1  0
  4 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16  4  1  0
  3 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20  3  1  0
  6 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24  6  1  0
 19 25  1  1
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  31  32
M  SBL   1  1   2
M  SMT   1 CHO
M  SBV   1   2   -0.4849   -0.6674
M  END
>  <MOL_ID>
molbank-2021-M1210-s004

>  <DOI>
10.3390/M1210

$$$$

File : molbank-2021-M1210-s004-mod.mol

 32 36  0  0  0  0  0  0  0  0999 V2000
   -0.0702    5.3209    0.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5978    6.0122   -1.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6178    7.4815   -1.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4711    6.0609    1.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0501    3.8453    0.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1375    5.2744   -2.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1677    3.1596    0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1785    1.7807    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0126    1.0758    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2224    1.7480    0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2489    3.1267    0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1431    5.9558    2.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3683    6.6503    3.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4870    7.4500    3.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1008    7.5587    2.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6039    6.8659    1.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0813    8.2821   -1.9048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0952    9.6257   -1.7064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9398    9.9462   -0.6837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5505    8.4767    0.0641 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4419    5.2713   -2.5980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6997    4.5016   -3.7110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6367    3.8796   -4.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1983    4.2642   -3.2964 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2917   11.3163   -0.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1728   11.5214    0.7961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4996   12.7897    1.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9525   13.8879    0.4994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0700   13.6815   -0.5700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7403   12.4124   -0.9465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3030   15.2527    0.9092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0666   15.4309    1.8350 O   0  0  0  0  0  0  0  0  0  0  0  0
 31 32  2  0
 28 31  1  0
  1  2  2  0
  2  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  5  1  0
  4 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16  4  1  0
  3 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20  3  1  0
  6 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24  6  1  0
 19 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  31  32
M  SBL   1  1   2
M  SMT   1 CHO
M  SBV   1   2   -0.4849   -0.6674
M  END
>  <MOL_ID>
molbank-2021-M1210-s004-mod

>  <DOI>
10.3390/M1210

$$$$

File : molbank-2021-M1210-s003.mol

 30 34  0  0  0  0  0  0  0  0999 V2000
    0.2956   -1.0603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4189   -0.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4189    0.1772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2956   -1.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0101   -0.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1333   -1.0603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0101    0.1772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7246    0.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4390    0.1772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4390   -0.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7246   -1.0603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0101   -2.2978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0101   -3.1228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2956   -3.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4189   -3.1228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4189   -2.2978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0863    0.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8314    1.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0064    1.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2486    0.6621    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2196   -1.8808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0265   -2.0523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4390   -1.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8870   -0.7247    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4786    2.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2991    2.0279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7840    2.6954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4484    3.4491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6279    3.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1430    2.8679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  5  1  0
  4 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16  4  1  0
  3 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20  3  1  0
  6 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24  6  1  0
 19 25  1  1
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
M  END
>  <MOL_ID>
molbank-2021-M1210-s003

>  <DOI>
10.3390/M1210

$$$$

File : molbank-2021-M1210-s003-mod.mol

 30 34  0  0  0  0  0  0  0  0999 V2000
   -0.0702    5.3209    0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5979    6.0125   -1.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1372    5.2758   -2.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4714    6.0606    1.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0501    3.8453    0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6179    7.4835   -1.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1676    3.1596    0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1785    1.7807    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0126    1.0758    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2224    1.7480    0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2489    3.1267    0.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1426    5.9550    2.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3693    6.6488    3.5136 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4883    7.4482    3.3571 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1016    7.5576    2.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6041    6.8656    1.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4457    5.2752   -2.5927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7120    4.5120   -3.7001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6288    3.8786   -4.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1944    4.2673   -3.2910 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0773    8.2851   -1.8978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1073    9.6344   -1.6904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9352    9.9482   -0.6884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5489    8.4829    0.0650 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6545    3.0027   -5.4184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4837    2.3937   -5.8899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5541    1.5829   -7.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7023    1.3776   -7.6203 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8281    1.9311   -7.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8513    2.7519   -6.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  5  1  0
  4 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16  4  1  0
  3 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20  3  1  0
  6 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24  6  1  0
 19 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
M  END
>  <MOL_ID>
molbank-2021-M1210-s003-mod

>  <DOI>
10.3390/M1210

$$$$

File : molbank-2021-M1210-s002.mol

 26 29  0  0  0  0  0  0  0  0999 V2000
   -1.9606    2.3062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9252    2.3242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7869    1.3939    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5930    1.5690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0091    0.8565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4596    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4761    0.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0310    0.8376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6216    1.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8141    1.3862    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4247   -0.6611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1411   -1.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1450   -1.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4325   -2.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7161   -1.9017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7127   -1.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4252   -2.3242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1416   -1.9148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1450   -1.0898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4325   -0.6742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7045    0.5728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7166   -1.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7122   -1.0767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7239    0.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0080    0.1571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0041   -0.6679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  1
  4  2  1  1
  3 21  1  0
  4  3  1  0
  5  4  2  0
  6  5  1  0
 21  6  2  0
  7 24  2  0
  8  7  1  0
  9  8  2  0
 10  9  1  0
 24 10  1  0
 11 23  1  0
 12 11  2  0
 13 12  1  0
 14 13  2  0
 15 14  1  0
 23 15  2  0
 16 22  1  0
 17 16  2  0
 18 17  1  0
 19 18  2  0
 20 19  1  0
 22 20  2  0
 25 21  1  0
 26 22  1  0
 26 23  1  0
 25 24  1  0
 26 25  2  0
M  END
>  <MOL_ID>
molbank-2021-M1210-s002

>  <DOI>
10.3390/M1210

$$$$

File : molbank-2021-M1210-s002-mod.mol

 26 29  0  0  0  0  0  0  0  0999 V2000
   -1.1901   10.9533   -0.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6569    3.2416   -5.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1986    4.2608   -3.2883 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6357    3.8825   -4.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6987    4.5050   -3.7077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4421    5.2695   -2.5911 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0826    8.2861   -1.8900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1059    9.6350   -1.6849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9334    9.9482   -0.6822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5422    8.4824    0.0743 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1676    3.1597    0.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1785    1.7807    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0126    1.0758    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2223    1.7480    0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2488    3.1268    0.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1434    5.9536    2.4397 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3681    6.6467    3.5166 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4874    7.4457    3.3612 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1012    7.5560    2.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6038    6.8650    1.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1365    5.2765   -2.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4710    6.0600    1.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0501    3.8453    0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6172    7.4837   -1.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5972    6.0130   -1.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0701    5.3210    0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  0
  4  2  1  0
  3 21  1  0
  4  3  1  0
  5  4  2  0
  6  5  1  0
 21  6  2  0
  7 24  2  0
  8  7  1  0
  9  8  2  0
 10  9  1  0
 24 10  1  0
 11 23  1  0
 12 11  2  0
 13 12  1  0
 14 13  2  0
 15 14  1  0
 23 15  2  0
 16 22  1  0
 17 16  2  0
 18 17  1  0
 19 18  2  0
 20 19  1  0
 22 20  2  0
 25 21  1  0
 26 22  1  0
 26 23  1  0
 25 24  1  0
 26 25  2  0
M  END
>  <MOL_ID>
molbank-2021-M1210-s002-mod

>  <DOI>
10.3390/M1210

$$$$

File : molbank-2021-M1209-s003.mol

 16 16  0  0  0  0  0  0  0  0999 V2000
   22.6741    1.4514    2.9889 Cl     0
   12.4775    1.9749    9.1444 O      0
   11.2357    3.7490    8.6209 O      0
   16.6969    1.4884    5.8773 O      0
   17.6805    3.4637    5.4288 N      0
   12.3077    3.0190    8.5256 C      0
   13.3408    3.6097    7.6159 C      0
   14.4913    2.6986    7.2345 C      0
   15.5352    3.4954    6.4922 C      0
   16.6748    2.6929    5.9143 C      0
   18.8733    2.9522    4.8499 C      0
   18.8394    1.9461    3.9053 C      0
   20.0136    1.4855    3.3449 C      0
   21.2034    2.0349    3.7165 C      0
   21.2611    3.0367    4.6388 C      0
   20.0855    3.4988    5.2099 C      0
  1 14  1
  2  6  1
  3  6  1
  4 10  1
  5 10  1
  5 11  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 11 12  1
 11 16  1
 12 13  1
 13 14  1
 14 15  1
 15 16  1
M  END
>  <MOL_ID>
molbank-2021-M1209-s003

>  <DOI>
10.3390/M1209

$$$$

File : molbank-2021-M1209-s003-mod.mol

 16 16  0  0  0  0  0  0  0  0999 V2000
    0.1386    3.9752    5.3349 Cl     0
    3.0317   -2.1229   -2.2247 O      0
    1.5921   -3.9435   -2.4665 O      0
   -0.7098    1.9991   -1.1473 O      0
   -0.7063    1.9995    1.2190 N      0
    1.6686   -2.5186   -2.3908 C      0
    0.8457   -2.0262   -1.1986 C      0
    0.8250   -0.4964   -1.1902 C      0
    0.0021   -0.0041    0.0020 C      0
   -0.0187    1.5258    0.0104 C      0
   -0.0980    3.2398    1.7188 C      0
   -1.1321    4.0247    2.5284 C      0
   -0.4986    5.3165    3.0489 C      0
    0.6960    4.9749    3.9419 C      0
    1.7300    4.1900    3.1322 C      0
    1.0965    2.8983    2.6117 C      0
  1 14  1
  2  6  1
  3  6  1
  4 10  1
  5 10  1
  5 11  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 11 12  1
 11 16  1
 12 13  1
 13 14  1
 14 15  1
 15 16  1
M  END
>  <MOL_ID>
molbank-2021-M1209-s003-mod

>  <DOI>
10.3390/M1209

$$$$

File : molbank-2021-M1209-s002.mol

 28 28  0  0  0  0  0  0  0  0999 V2000
   22.6741    1.4514    2.9889 Cl     0
   12.4775    1.9749    9.1444 O      0
   11.2357    3.7490    8.6209 O      0
   10.7320    3.3763    9.1551 H      0
   16.6969    1.4884    5.8773 O      0
   17.6805    3.4637    5.4288 N      0
   17.6225    4.3176    5.5261 H      0
   12.3077    3.0190    8.5256 C      0
   13.3408    3.6097    7.6159 C      0
   13.7069    4.3995    8.0440 H      0
   12.8995    3.8996    6.8020 H      0
   14.4913    2.6986    7.2345 C      0
   14.8810    2.3098    8.0330 H      0
   14.1672    1.9777    6.6724 H      0
   15.5352    3.4954    6.4922 C      0
   15.9033    4.1575    7.0983 H      0
   15.0995    3.9729    5.7693 H      0
   16.6748    2.6929    5.9143 C      0
   18.8733    2.9522    4.8499 C      0
   18.8394    1.9461    3.9053 C      0
   18.0253    1.5784    3.6467 H      0
   20.0136    1.4855    3.3449 C      0
   19.9925    0.8011    2.7155 H      0
   21.2034    2.0349    3.7165 C      0
   21.2611    3.0367    4.6388 C      0
   22.0793    3.4057    4.8829 H      0
   20.0855    3.4988    5.2099 C      0
   20.1155    4.1824    5.8397 H      0
  1 24  1
  2  8  1
  3  4  1
  3  8  1
  5 18  1
  6  7  1
  6 18  1
  6 19  1
  8  9  1
  9 10  1
  9 11  1
  9 12  1
 12 13  1
 12 14  1
 12 15  1
 15 16  1
 15 17  1
 15 18  1
 19 20  1
 19 27  1
 20 21  1
 20 22  1
 22 23  1
 22 24  1
 24 25  1
 25 26  1
 25 27  1
 27 28  1
M  END
>  <MOL_ID>
molbank-2021-M1209-s002

>  <DOI>
10.3390/M1209

$$$$

File : molbank-2021-M1209-s002-mod.mol

 28 28  0  0  0  0  0  0  0  0999 V2000
    0.1386    3.9752    5.3349 Cl     0
    3.0317   -2.1229   -2.2247 O      0
    1.5921   -3.9435   -2.4665 O      0
    2.0917   -4.3258   -3.2009 H      0
   -0.7098    1.9991   -1.1473 O      0
   -0.7063    1.9995    1.2190 N      0
   -0.7138    1.2871    1.9335 H      0
    1.6686   -2.5186   -2.3908 C      0
    0.8457   -2.0262   -1.1986 C      0
    1.2938   -2.3886   -0.2734 H      0
   -0.1738   -2.4030   -1.2805 H      0
    0.8250   -0.4964   -1.1902 C      0
    0.3769   -0.1340   -2.1154 H      0
    1.8445   -0.1197   -1.1083 H      0
    0.0021   -0.0041    0.0020 C      0
    0.4501   -0.3665    0.9272 H      0
   -1.0175   -0.3808   -0.0798 H      0
   -0.0187    1.5258    0.0104 C      0
   -0.0980    3.2398    1.7188 C      0
   -1.1321    4.0247    2.5284 C      0
   -1.9831    4.2680    1.8923 H      0
   -0.4986    5.3165    3.0489 C      0
   -0.1616    5.9209    2.2068 H      0
    0.6960    4.9749    3.9419 C      0
    1.7300    4.1900    3.1322 C      0
    2.0670    4.7944    2.2900 H      0
    1.0965    2.8983    2.6117 C      0
    0.7595    2.2938    3.4539 H      0
  1 24  1
  2  8  1
  3  4  1
  3  8  1
  5 18  1
  6  7  1
  6 18  1
  6 19  1
  8  9  1
  9 10  1
  9 11  1
  9 12  1
 12 13  1
 12 14  1
 12 15  1
 15 16  1
 15 17  1
 15 18  1
 19 20  1
 19 27  1
 20 21  1
 20 22  1
 22 23  1
 22 24  1
 24 25  1
 25 26  1
 25 27  1
 27 28  1
M  END
>  <MOL_ID>
molbank-2021-M1209-s002-mod

>  <DOI>
10.3390/M1209

$$$$

File : molbank-2021-M1207-s002.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 22 1 0 0
M  V30 BEGIN ATOM
M  V30 1 C -0.997540 0.160075 0.000000 0
M  V30 2 N -1.211066 -0.636814 0.000000 0
M  V30 3 C -0.414177 -0.850340 0.000000 0
M  V30 4 C -0.200651 -0.053451 0.000000 0
M  V30 5 C -1.925537 -1.049314 0.000000 0
M  V30 6 C 0.513819 0.359049 0.000000 0
M  V30 7 N 1.267495 0.023491 0.000000 0
M  V30 8 C 1.819527 0.636585 0.000000 0
M  V30 9 Se 1.407027 1.351057 0.000000 0
M  V30 10 C 0.600056 1.179530 0.000000 0
M  V30 11 N 2.640008 0.550350 0.000000 0
M  V30 12 C -0.013039 1.731562 0.000000 0
M  V30 13 O -0.809928 1.518036 0.000000 0
M  V30 14 O -2.640008 -0.636814 0.000000 0
M  V30 15 O -1.925537 -1.874314 0.000000 0
M  V30 16 C -1.211066 -2.286814 0.000000 0
M  V30 17 C -1.211066 -3.111814 0.000000 0
M  V30 18 C -0.496595 -2.699314 0.000000 0
M  V30 19 C -0.496595 -1.874314 0.000000 0
M  V30 20 O 0.200487 2.528451 0.000000 0
M  V30 21 C -0.382876 3.111814 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 20 21
M  V30 2 1 12 20
M  V30 3 1 1 2
M  V30 4 1 2 3
M  V30 5 1 3 4
M  V30 6 1 4 1
M  V30 7 1 2 5
M  V30 8 1 4 6
M  V30 9 1 6 7
M  V30 10 2 7 8
M  V30 11 1 8 9
M  V30 12 1 9 10
M  V30 13 2 10 6
M  V30 14 1 8 11
M  V30 15 1 10 12
M  V30 16 2 12 13
M  V30 17 2 5 14
M  V30 18 1 5 15
M  V30 19 1 15 16
M  V30 20 1 16 17
M  V30 21 1 16 18
M  V30 22 1 16 19
M  V30 END BOND
M  V30 BEGIN SGROUP
M  V30 1 SUP 1 ATOMS=(2 20 21) XBONDS=(1 2) LABEL=OCH3 CSTATE=(4 2 -0.213526 -
M  V30 -0.796889 0)
M  V30 END SGROUP
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2021-M1207-s002

>  <DOI>
10.3390/M1207

$$$$

File : molbank-2021-M1207-s002-mod.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 22 1 0 0
M  V30 BEGIN ATOM
M  V30 1 C -0.997540 0.160075 0.000000 0
M  V30 2 N -1.211066 -0.636814 0.000000 0
M  V30 3 C -0.414177 -0.850340 0.000000 0
M  V30 4 C -0.200651 -0.053451 0.000000 0
M  V30 5 C -1.925537 -1.049314 0.000000 0
M  V30 6 C 0.513819 0.359049 0.000000 0
M  V30 7 N 1.267495 0.023491 0.000000 0
M  V30 8 C 1.819527 0.636585 0.000000 0
M  V30 9 Se 1.407027 1.351057 0.000000 0
M  V30 10 C 0.600056 1.179530 0.000000 0
M  V30 11 N 2.640008 0.550350 0.000000 0
M  V30 12 C -0.013039 1.731562 0.000000 0
M  V30 13 O -0.809928 1.518036 0.000000 0
M  V30 14 O -2.640008 -0.636814 0.000000 0
M  V30 15 O -1.925537 -1.874314 0.000000 0
M  V30 16 C -1.211066 -2.286814 0.000000 0
M  V30 17 C -1.211066 -3.111814 0.000000 0
M  V30 18 C -0.496595 -2.699314 0.000000 0
M  V30 19 C -0.496595 -1.874314 0.000000 0
M  V30 20 O 0.200487 2.528451 0.000000 0
M  V30 21 C -0.382876 3.111814 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 20 21
M  V30 2 1 12 20
M  V30 3 1 1 2
M  V30 4 1 2 3
M  V30 5 1 3 4
M  V30 6 1 4 1
M  V30 7 1 2 5
M  V30 8 1 4 6
M  V30 9 1 6 7
M  V30 10 2 7 8
M  V30 11 1 8 9
M  V30 12 1 9 10
M  V30 13 2 10 6
M  V30 14 1 8 11
M  V30 15 1 10 12
M  V30 16 2 12 13
M  V30 17 2 5 14
M  V30 18 1 5 15
M  V30 19 1 15 16
M  V30 20 1 16 17
M  V30 21 1 16 18
M  V30 22 1 16 19
M  V30 END BOND
M  V30 BEGIN SGROUP
M  V30 1 SUP 1 ATOMS=(2 20 21) XBONDS=(1 2) LABEL=OCH3 CSTATE=(4 2 -0.213526 -
M  V30 -0.796889 0)
M  V30 END SGROUP
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2021-M1207-s002-mod

>  <DOI>
10.3390/M1207

$$$$

File : molbank-2021-M1206-s012.mol

 13 13  0  0  0  0  0  0  0  0999 V2000
    0.7448   -1.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7448   -0.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2483   -0.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2483   -0.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2483   -1.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2483   -1.5768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2414   -1.5768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7448   -0.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7448    0.1433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2414    0.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2414    1.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2414    1.5768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2414   -0.4300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  1  7  1  0
  4  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  3  0
  2 13  1  0
M  END
>  <MOL_ID>
molbank-2021-M1206-s012

>  <DOI>
10.3390/M1206

$$$$

File : molbank-2021-M1206-s012-mod.mol

 13 13  0  0  0  0  0  0  0  0999 V2000
   -4.7388   -0.1237   -0.9998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4631    1.0688   -0.3378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1843    1.6007   -0.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1857    0.9469   -1.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4611   -0.2349   -1.7387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7334   -0.7740   -1.6971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9925   -0.6495   -0.9629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7955    1.5269   -1.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0116    1.0048    0.0076 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3525    1.5499   -0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1067    1.0060    1.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7082    0.5722    2.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4464    1.7105    0.3483 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  1  7  1  0
  4  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  3  0
  2 13  1  0
M  END
>  <MOL_ID>
molbank-2021-M1206-s012-mod

>  <DOI>
10.3390/M1206

$$$$

File : molbank-2021-M1206-s011.mol

 13 13  0  0  0  0  0  0  0  0999 V2000
    0.7448   -1.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7448   -0.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2483   -0.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2483   -0.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2483   -1.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2483   -1.5768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2414   -1.5768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7448   -0.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7448    0.1433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2414    0.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2414    1.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2414    1.5768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2414   -0.4300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  1  7  1  0
  4  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  3  0
  2 13  1  0
M  END
>  <MOL_ID>
molbank-2021-M1206-s011

>  <DOI>
10.3390/M1206

$$$$

File : molbank-2021-M1206-s011-mod.mol

 13 13  0  0  0  0  0  0  0  0999 V2000
   -4.7388   -0.1237   -0.9998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4631    1.0688   -0.3378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1843    1.6007   -0.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1857    0.9469   -1.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4611   -0.2349   -1.7387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7334   -0.7740   -1.6971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9925   -0.6495   -0.9629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7955    1.5269   -1.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0116    1.0048    0.0076 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3525    1.5499   -0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1067    1.0060    1.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7082    0.5722    2.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4464    1.7105    0.3483 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  1  7  1  0
  4  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  3  0
  2 13  1  0
M  END
>  <MOL_ID>
molbank-2021-M1206-s011-mod

>  <DOI>
10.3390/M1206

$$$$

File : molbank-2021-M1206-s010.mol

 16 17  0  0  0  0  0  0  0  0999 V2000
    0.1832   -1.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1832   -0.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3134   -0.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8099   -0.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8099   -1.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3134   -1.5768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6797   -1.5768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3065   -0.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3065    0.1433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8031    0.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8031    1.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8031    1.5768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6797   -0.4300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3065   -0.9048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8031   -0.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8031   -1.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  1  7  1  0
  4  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  3  0
  2 13  1  0
 13 14  1  0
  7 14  1  0
 14 15  1  0
 14 16  1  0
M  END
>  <MOL_ID>
molbank-2021-M1206-s010

>  <DOI>
10.3390/M1206

$$$$

File : molbank-2021-M1206-s010-mod.mol

 16 17  0  0  0  0  0  0  0  0999 V2000
   -1.2219    1.7518    0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2369    3.1444    0.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0425    3.8465    0.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1603    3.1653    0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1752    1.7829    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0126    1.0758    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5104    1.3016    0.0211 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4581    3.9313    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8671    4.1876   -1.3872 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1314    4.9343   -1.4339 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5091    5.1722   -2.8366 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8104    5.3620   -3.9553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5349    3.5666    0.0462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3124    2.4277   -0.3813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5077    2.4337   -1.8987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6651    2.4072    0.3333 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  1  7  1  0
  4  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  3  0
  2 13  1  0
 13 14  1  0
  7 14  1  0
 14 15  1  0
 14 16  1  0
M  END
>  <MOL_ID>
molbank-2021-M1206-s010-mod

>  <DOI>
10.3390/M1206

$$$$

File : molbank-2021-M1206-s009.mol

 13 13  0  0  0  0  0  0  0  0999 V2000
    0.7448   -1.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7448   -0.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2483   -0.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2483   -0.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2483   -1.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2483   -1.5768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2414   -1.5768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7448   -0.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7448    0.1433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2414    0.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2414    1.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2414    1.5768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2414   -0.7167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  1  7  1  0
  4  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  3  0
  8 13  2  0
M  END
>  <MOL_ID>
molbank-2021-M1206-s009

>  <DOI>
10.3390/M1206

$$$$

File : molbank-2021-M1206-s009-mod.mol

 13 13  0  0  0  0  0  0  0  0999 V2000
    1.2211    1.5316   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8389    1.8286   -1.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0888    2.4062   -1.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7364    2.6933   -0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1121    2.3928    1.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8595    1.8209    1.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0110    0.9628    0.0073 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0760    3.3128   -0.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6990    3.5890    1.1342 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0287    4.2039    1.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4875    4.4019    2.5094 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8534    4.5598    3.6137 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6176    3.5740   -1.0854 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  1  7  1  0
  4  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  3  0
  8 13  2  0
M  END
>  <MOL_ID>
molbank-2021-M1206-s009-mod

>  <DOI>
10.3390/M1206

$$$$

File : molbank-2021-M1206-s008.mol

 14 14  0  0  0  0  0  0  0  0999 V2000
    0.7448   -1.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7448   -0.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2483   -0.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2483   -0.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2483   -1.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2483   -1.5768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2414   -1.5768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7448   -0.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7448    0.1433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2414    0.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2414    1.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2414    1.5768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2414   -0.7167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2414   -0.4300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  1  7  1  0
  4  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  3  0
  8 13  2  0
  2 14  1  0
M  END
>  <MOL_ID>
molbank-2021-M1206-s008

>  <DOI>
10.3390/M1206

$$$$

File : molbank-2021-M1206-s008-mod.mol

 14 14  0  0  0  0  0  0  0  0999 V2000
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0230   -0.7060    1.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0413   -2.0872    1.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0388   -2.7776   -0.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0177   -2.0679   -1.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0058   -0.6903   -1.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0163    1.3538    0.0095 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0587   -4.2535   -0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0562   -4.9179   -1.1993 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0760   -6.3827   -1.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0689   -6.8621   -2.6030 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0631   -7.2445   -3.7130 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0775   -4.8698    1.0212 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0250   -0.0309    2.3869 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  1  7  1  0
  4  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  3  0
  8 13  2  0
  2 14  1  0
M  END
>  <MOL_ID>
molbank-2021-M1206-s008-mod

>  <DOI>
10.3390/M1206

$$$$

File : molbank-2021-M1206-s007.mol

 12 12  0  0  0  0  0  0  0  0999 V2000
    0.7484   -1.2963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7484   -0.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2495   -0.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2495   -0.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2495   -1.2963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2495   -1.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2473   -1.5843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7484   -0.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7484    0.1440    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2473    0.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2473    1.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2473    1.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  1  7  1  0
  4  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  3  0
M  END
>  <MOL_ID>
molbank-2021-M1206-s007

>  <DOI>
10.3390/M1206

$$$$

File : molbank-2021-M1206-s007-mod.mol

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.2137   -0.6844   -0.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0166    1.3731    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1852    2.0863    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4015    1.3981   -0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4110    0.0208   -0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2276   -2.0419   -0.0211 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1701    3.5606    0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2841    4.2192    0.0024 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2691    5.6841    0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8623    6.1744    1.2647 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3354    6.5655    2.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  1  7  1  0
  4  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  3  0
M  END
>  <MOL_ID>
molbank-2021-M1206-s007-mod

>  <DOI>
10.3390/M1206

$$$$

File : molbank-2021-M1206-s006.mol

 15 15  0  0  0  0  0  0  0  0999 V2000
    0.2489   -1.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2489   -0.4311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2489   -0.1437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7466   -0.4311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7466   -1.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2489   -1.2932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7466   -1.2932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2444   -0.1437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2444    0.4311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7421    0.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7421    1.2932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7421    1.8679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7466   -1.8679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2444   -1.0058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7421   -1.2932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  1  7  1  0
  4  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  3  0
  7 13  2  0
  7 14  1  0
 14 15  1  0
M  END
>  <MOL_ID>
molbank-2021-M1206-s006

>  <DOI>
10.3390/M1206

$$$$

File : molbank-2021-M1206-s006-mod.mol

 15 15  0  0  0  0  0  0  0  0999 V2000
    1.2210   -0.6859   -0.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0166    1.3729    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1834    2.0877    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4023    1.4059   -0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4210    0.0289   -0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2410   -2.1637   -0.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1634    3.5646    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2738    4.2261    0.0026 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    5.6909    0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8455    6.1831    1.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3173    6.5757    2.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1975   -2.7853   -0.0157 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4166   -2.8213   -0.0377 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3603   -4.2722   -0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  1  7  1  0
  4  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  3  0
  7 13  2  0
  7 14  1  0
 14 15  1  0
M  END
>  <MOL_ID>
molbank-2021-M1206-s006-mod

>  <DOI>
10.3390/M1206

$$$$

File : molbank-2021-M1206-s005.mol

 15 15  0  0  0  0  0  0  0  0999 V2000
    0.2483   -1.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2483   -0.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2483   -0.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7448   -0.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7448   -1.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2483   -1.5768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7448   -1.5768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2414   -0.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2414    0.1433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7380    0.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7380    1.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7380    1.5768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2414   -1.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7380   -1.5768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2414   -0.7167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  1  7  1  0
  4  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  3  0
  7 13  1  0
 13 14  1  0
 13 15  2  0
M  END
>  <MOL_ID>
molbank-2021-M1206-s005

>  <DOI>
10.3390/M1206

$$$$

File : molbank-2021-M1206-s005-mod.mol

 15 15  0  0  0  0  0  0  0  0999 V2000
    1.2126   -0.6849   -0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0139   -0.0079    0.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0072    1.3689    0.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1778    2.0861    0.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3804    1.4025   -0.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3939    0.0256   -0.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2301   -2.0802   -0.0213 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1593    3.5602    0.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2574    4.2228   -0.1421 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2389    5.6876   -0.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0127    6.1778    1.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6299    6.5687    1.9424 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1750   -2.7626   -0.5086 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1418   -4.2663   -0.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7478   -2.1666   -1.0226 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  1  7  1  0
  4  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  3  0
  7 13  1  0
 13 14  1  0
 13 15  2  0
M  END
>  <MOL_ID>
molbank-2021-M1206-s005-mod

>  <DOI>
10.3390/M1206

$$$$

File : molbank-2021-M1206-s004.mol

 13 13  0  0  0  0  0  0  0  0999 V2000
    0.7484   -1.2963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7484   -0.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2495   -0.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2495   -0.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2495   -1.2963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2495   -1.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2473   -1.5843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2473   -0.4321    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7484   -0.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7484    0.1440    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2473    0.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2473    1.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2473    1.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  1  7  1  0
  2  8  1  0
  4  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  3  0
M  END
>  <MOL_ID>
molbank-2021-M1206-s004

>  <DOI>
10.3390/M1206

$$$$

File : molbank-2021-M1206-s004-mod.mol

 13 13  0  0  0  0  0  0  0  0999 V2000
   -2.0406    3.9753    5.6052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6870    4.2443    5.4282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0371    3.8016    4.2951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7406    3.0820    3.3254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1012    2.8192    3.5058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7419    3.2602    4.6429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6778    4.4133    6.7217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0088    4.9402    6.3669 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0505    2.6065    2.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7036    1.9402    1.2154 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0179    1.4678    0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0180   -1.1779   -0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  1  7  1  0
  2  8  1  0
  4  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  3  0
M  END
>  <MOL_ID>
molbank-2021-M1206-s004-mod

>  <DOI>
10.3390/M1206

$$$$

File : molbank-2021-M1206-s003.mol

 14 14  0  0  0  0  0  0  0  0999 V2000
    0.4977   -1.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4977   -0.4311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.1437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4977   -0.4311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4977   -1.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.2932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9955   -1.2932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9955   -0.1437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9955    0.4311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4932    0.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4932    1.2932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4932    1.8679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9955   -1.8679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4932   -1.0058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  1  7  1  0
  4  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  3  0
  7 13  2  0
  7 14  1  0
M  END
>  <MOL_ID>
molbank-2021-M1206-s003

>  <DOI>
10.3390/M1206

$$$$

File : molbank-2021-M1206-s003-mod.mol

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.2210   -0.6859   -0.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0166    1.3729    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1834    2.0877    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4023    1.4059   -0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4210    0.0289   -0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2410   -2.1637   -0.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1634    3.5646    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2738    4.2261    0.0026 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    5.6909    0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8455    6.1831    1.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3173    6.5757    2.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1975   -2.7853   -0.0157 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4166   -2.8213   -0.0377 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  1  7  1  0
  4  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  3  0
  7 13  2  0
  7 14  1  0
M  END
>  <MOL_ID>
molbank-2021-M1206-s003-mod

>  <DOI>
10.3390/M1206

$$$$

File : molbank-2021-M1206-s002.mol

 13 13  0  0  0  0  0  0  0  0999 V2000
    0.7484   -1.2963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7484   -0.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2495   -0.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2495   -0.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2495   -1.2963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2495   -1.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2473   -1.5843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2473   -0.4321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7484   -0.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7484    0.1440    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2473    0.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2473    1.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2473    1.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  1  7  1  0
  2  8  1  0
  4  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  3  0
M  END
>  <MOL_ID>
molbank-2021-M1206-s002

>  <DOI>
10.3390/M1206

$$$$

File : molbank-2021-M1206-s002-mod.mol

 13 13  0  0  0  0  0  0  0  0999 V2000
   -2.0441    3.9737    5.6060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6884    4.2448    5.4299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0369    3.8016    4.2949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7406    3.0820    3.3254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1010    2.8191    3.5056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7430    3.2589    4.6431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6830    4.4102    6.7225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0066    4.9454    6.3754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0505    2.6065    2.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7036    1.9402    1.2154 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0179    1.4678    0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0180   -1.1779   -0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  1  7  1  0
  2  8  1  0
  4  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  3  0
M  END
>  <MOL_ID>
molbank-2021-M1206-s002-mod

>  <DOI>
10.3390/M1206

$$$$

File : molbank-2021-M1205-s002.mol

 22 23  0  0  0  0  0  0  0  0999 V2000
    2.0882    0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0882   -0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8026   -0.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5171   -0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5171    0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8026    1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8026    1.8527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8026   -1.4416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5146   -1.8527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0906   -1.8527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5146   -1.0305    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7202   -0.3141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7202   -1.1391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0057   -1.5516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2913   -1.1391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2913   -0.3141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0057    0.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0057   -0.7266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4322   -1.5501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5171   -0.9255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0057    0.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2913    1.3331    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  3  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
 12 18  1  0
 18 14  1  0
 13 19  1  0
 13 20  1  0
 17 21  1  0
 21 22  1  0
M  END
>  <MOL_ID>
molbank-2021-M1205-s002

>  <DOI>
10.3390/M1205

$$$$

File : molbank-2021-M1205-s002-mod.mol

 22 23  0  0  0  0  0  0  0  0999 V2000
    0.0243   -0.7148    1.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3813   -2.1790    1.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4418   -2.7708   -0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0070   -2.0960   -1.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0059   -0.6049   -1.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0184    1.5028    0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1891   -4.2770   -0.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0118   -4.8632   -1.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6007   -4.9441    1.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5632   -4.5751   -0.4037 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.0803   10.3312    7.5431 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2160   10.9090    8.6771 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4683   10.7300    9.5528 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6604    9.2833   10.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0084    8.3946    8.8286 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1909    8.8015    7.5986 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2708   10.9963    8.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0118   10.0604    9.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8248   12.3792    8.4609 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9107    8.3056    6.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9351    6.5028    6.3236 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  3  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
 12 18  1  0
 18 14  1  0
 13 19  1  0
 13 20  1  0
 17 21  1  0
 21 22  1  0
M  END
>  <MOL_ID>
molbank-2021-M1205-s002-mod

>  <DOI>
10.3390/M1205

$$$$

File : molbank-2021-M1204-s007.mol

 37 40  0  0  0  0  0  0  0  0999 V2000
   -3.1884    1.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2067    0.1983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5015   -0.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7781    0.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7598    0.9914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4649    1.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0363    1.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9301   -0.1983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3312    0.9597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3495    0.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3556   -0.2934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0791    0.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0974    0.9280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3922    1.3562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7842   -0.3251    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6353    0.2300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9484   -1.0231    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8522   -1.1473    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6552   -1.3367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0835   -0.6315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5452   -0.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9057   -0.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3756   -1.2415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1978   -1.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5500   -0.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0800    0.2506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2578    0.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3722   -0.3595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8422   -1.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6719   -1.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6902   -2.2444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9850   -2.6727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4136   -2.6410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1188   -2.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8422   -2.6093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4466    2.2444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1518    2.6727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 36 37  1  0
  6 36  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  2  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 12 15  1  0
  8 16  2  0
  8 17  1  0
 15 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 15  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 25 28  1  0
 28 29  1  0
 17 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  36  37
M  SBL   1  1   2
M  SMT   1 OMe
M  SBV   1   2   -0.0183   -0.8248
M  END
>  <MOL_ID>
molbank-2021-M1204-s007

>  <DOI>
10.3390/M1204

$$$$

File : molbank-2021-M1204-s007-mod.mol

 37 40  0  0  0  0  0  0  0  0999 V2000
    0.5824    2.7527   -1.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1555    3.1752   -0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5253    2.8821    1.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6588    2.1778    1.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2260    1.7531    0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6050    2.0469   -1.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3901    1.0545    0.0191 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4239    3.9301   -0.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3238   -0.2983   -0.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4895   -1.0436   -0.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4224   -2.4177   -0.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1885   -3.0540   -0.3228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0224   -2.3081   -0.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0900   -0.9336   -0.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1199   -4.4505   -0.4396 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9713    4.1845   -1.0861 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9752    4.3373    1.1298 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2006   -5.3369   -0.5567 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7344   -6.5338   -0.6420 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3952   -6.5055   -0.5890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9911   -5.2112   -0.4675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5012   -7.6887   -0.6569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0425   -8.9660   -0.7867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2093  -10.0635   -0.8501 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1671   -9.8963   -0.7848 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7091   -8.6251   -0.6550 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8810   -7.5234   -0.5969 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9856  -10.9794   -0.8475 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3917  -10.7351   -0.7743 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2341    5.0865    1.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6320    5.4196    2.5343 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9355    5.0673    3.4566 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7602    6.1077    2.7699 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0809    6.3929    4.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3920    7.1786    4.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1655    1.6342   -2.3761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4721    1.9654   -3.5809 C   0  0  0  0  0  0  0  0  0  0  0  0
 36 37  1  0
  6 36  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  2  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 12 15  1  0
  8 16  2  0
  8 17  1  0
 15 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 15  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 25 28  1  0
 28 29  1  0
 17 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  36  37
M  SBL   1  1   2
M  SMT   1 OMe
M  SBV   1   2   -0.0183   -0.8248
M  END
>  <MOL_ID>
molbank-2021-M1204-s007-mod

>  <DOI>
10.3390/M1204

$$$$

File : molbank-2021-M1204-s006.mol

 44 48  0  0  0  0  0  0  0  0999 V2000
   -2.7256    1.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7439    0.1983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0388   -0.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3154    0.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2971    0.9914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0022    1.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5736    1.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4674   -0.1983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1315    0.9597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1132    0.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8184   -0.2934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5418    0.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5601    0.9280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8550    1.3562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2470   -0.3251    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1725    0.2300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4857   -1.0231    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3150   -1.1473    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1179   -1.3367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5462   -0.6315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0079   -0.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3684   -0.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8384   -1.2415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6606   -1.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0128   -0.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5428    0.2506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7206    0.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8350   -0.3595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3050   -1.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2091   -1.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2275   -2.2444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5223   -2.6727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9509   -2.6410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6560   -2.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3795   -2.6093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9143   -0.9914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7112   -1.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2945   -0.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0914   -0.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3050   -1.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7216   -2.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9247   -2.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9839    2.2444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6890    2.6727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 43 44  1  0
  6 43  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  2  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 12 15  1  0
  8 16  2  0
  8 17  1  0
 15 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 15  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 25 28  1  0
 28 29  1  0
 17 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 30 36  1  6
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 37  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  43  44
M  SBL   1  1   2
M  SMT   1 OMe
M  SBV   1   2   -0.0183   -0.8248
M  END
>  <MOL_ID>
molbank-2021-M1204-s006

>  <DOI>
10.3390/M1204

$$$$

File : molbank-2021-M1204-s006-mod.mol

 44 48  0  0  0  0  0  0  0  0999 V2000
   -0.0891    3.8768    0.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1366    3.2068    0.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1654    1.8104   -0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0130    1.0966   -0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2314    1.7622    0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2672    3.1555    0.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3901    1.0545    0.0191 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3983    3.9729    0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0502    0.9118   -1.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2942    0.2974   -1.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9653    0.1531   -2.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3953    0.6224   -3.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1505    1.2366   -3.5336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4825    1.3857   -2.3347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0773    0.4763   -4.7802 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3718    5.1881    0.0373 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5797    3.3253   -0.0274 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3337   -0.1168   -4.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6199   -0.0607   -6.2262 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6241    0.5390   -6.8939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6523    0.8878   -6.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5896    0.7874   -8.3571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6556    0.3845   -9.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6208    0.6165  -10.5181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5252    1.2507  -11.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4616    1.6528  -10.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4937    1.4289   -8.9305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4936    1.4781  -12.4269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3359    2.1353  -12.9463 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8319    4.0856   -0.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1715    4.4846   -1.4456 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4422    4.1665   -2.3550 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2840    5.1934   -1.6940 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5478    5.5425   -3.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8487    6.3433   -3.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9570    3.2192    0.5370 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6770    2.9222    1.9877 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9496    1.7993    2.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6931    1.5267    3.6661 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1640    2.3769    4.6491 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8914    3.4998    4.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1524    3.7696    2.9709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4617    3.8044    0.0945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4236    5.2325    0.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
 43 44  1  0
  6 43  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  2  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 12 15  1  0
  8 16  2  0
  8 17  1  0
 15 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 15  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 25 28  1  0
 28 29  1  0
 17 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 30 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 37  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  43  44
M  SBL   1  1   2
M  SMT   1 OMe
M  SBV   1   2   -0.0183   -0.8248
M  END
>  <MOL_ID>
molbank-2021-M1204-s006-mod

>  <DOI>
10.3390/M1204

$$$$

File : molbank-2021-M1204-s005.mol

 31 34  0  0  0  0  0  0  0  0999 V2000
   -4.2919    0.3551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3102   -0.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6050   -0.8980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8816   -0.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8633    0.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5684    0.7516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1398    0.7199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0336   -0.8663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4347    0.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4530   -0.5331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7478   -0.9614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0244   -0.5648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0061    0.2600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7112    0.6882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6808   -0.9931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7387   -0.4380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0089   -1.6911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7488   -1.8153    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5517   -2.0047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9800   -1.2995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4417   -0.6743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8022   -1.2315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2722   -1.9095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0944   -1.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4466   -1.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9766   -0.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1544   -0.4855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2688   -1.0275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7387   -1.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5501    1.5764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2552    2.0047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 30 31  1  0
  6 30  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  2  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 12 15  1  0
  8 16  2  0
  8 17  1  0
 15 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 15  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 25 28  1  0
 28 29  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  30  31
M  SBL   1  1   2
M  SMT   1 OMe
M  SBV   1   2   -0.0183   -0.8248
M  END
>  <MOL_ID>
molbank-2021-M1204-s005

>  <DOI>
10.3390/M1204

$$$$

File : molbank-2021-M1204-s005-mod.mol

 31 34  0  0  0  0  0  0  0  0999 V2000
    0.5814    2.7536   -1.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1550    3.1760   -0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5247    2.8823    1.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6591    2.1779    1.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2262    1.7532    0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6057    2.0477   -1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3901    1.0544    0.0191 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4226    3.9296   -0.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3236   -0.2983   -0.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4893   -1.0438   -0.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4220   -2.4179   -0.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1879   -3.0541   -0.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0220   -2.3081   -0.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0897   -0.9335   -0.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1192   -4.4506   -0.4391 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9694    4.1842   -1.0853 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9744    4.3357    1.1297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1997   -5.3371   -0.5566 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7334   -6.5340   -0.6410 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3943   -6.5056   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9902   -5.2111   -0.4666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5001   -7.6887   -0.6544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0412   -8.9660   -0.7847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2079  -10.0635   -0.8471 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1684   -9.8963   -0.7806 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7102   -8.6250   -0.6507 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8820   -7.5234   -0.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9870  -10.9794   -0.8423 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3930  -10.7350   -0.7680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1664    1.6352   -2.3762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4734    1.9667   -3.5811 C   0  0  0  0  0  0  0  0  0  0  0  0
 30 31  1  0
  6 30  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  2  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 12 15  1  0
  8 16  2  0
  8 17  1  0
 15 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 15  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 25 28  1  0
 28 29  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  30  31
M  SBL   1  1   2
M  SMT   1 OMe
M  SBV   1   2   -0.0183   -0.8248
M  END
>  <MOL_ID>
molbank-2021-M1204-s005-mod

>  <DOI>
10.3390/M1204

$$$$

File : molbank-2021-M1204-s004.mol

 21 22  0  0  0  0  0  0  0  0999 V2000
   -2.4982    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4982   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7837   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0692   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0692    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7837    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3548    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2126   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3597    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3597   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0742   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7887   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7887    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0742    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9271   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2126   -1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7837    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4982    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5031   -1.0313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -0.6202    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.9271   -0.2091    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
 17 18  1  0
  6 17  1  0
 20 21  2  0
 19 20  2  0
 12 19  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  2  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  8 15  2  0
  8 16  1  0
M  CHG  2  20   1  21  -1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  17  18
M  SBL   1  1   2
M  SMT   1 OMe
M  SBV   1   2    0.0000   -0.8250
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  3  19  20  21
M  SBL   2  1   5
M  SMT   2 N3
M  SBV   2   5   -0.7144    0.4125
M  END
>  <MOL_ID>
molbank-2021-M1204-s004

>  <DOI>
10.3390/M1204

$$$$

File : molbank-2021-M1204-s004-mod.mol

 21 22  0  0  0  0  0  0  0  0999 V2000
    3.6823   -4.7098   -0.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8654   -3.9656   -0.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8129   -2.5737   -0.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5971   -1.9380   -0.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4206   -2.6771   -0.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4662   -4.0670   -0.2513 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2251   -2.0463   -0.0206 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1668   -4.6476   -0.5135 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2161   -0.6919   -0.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5513   -0.0119   -1.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5457    1.3483   -1.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1978    2.0763   -0.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8586    1.3754    1.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8714    0.0149    1.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2111   -5.8575   -0.6158 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3066   -3.9288   -0.5187 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3136   -4.7882   -0.2403 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4351   -6.2072   -0.3585 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1887    3.4010   -0.0940 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9124    3.9738    0.8328 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.6362    4.5465    1.7597 N   0  5  0  0  0  0  0  0  0  0  0  0
 17 18  1  0
  6 17  1  0
 20 21  2  0
 19 20  2  0
 12 19  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  2  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  8 15  2  0
  8 16  1  0
M  CHG  2  20   1  21  -1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  17  18
M  SBL   1  1   2
M  SMT   1 OMe
M  SBV   1   2    0.0000   -0.8250
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  3  19  20  21
M  SBL   2  1   5
M  SMT   2 N3
M  SBV   2   5   -0.7144    0.4125
M  END
>  <MOL_ID>
molbank-2021-M1204-s004-mod

>  <DOI>
10.3390/M1204

$$$$

File : molbank-2021-M1204-s003.mol

 19 20  0  0  0  0  0  0  0  0999 V2000
   -1.7862    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -1.0313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  0
  6 18  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  2  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 12 15  1  0
  8 16  2  0
  8 17  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  18  19
M  SBL   1  1   2
M  SMT   1 OMe
M  SBV   1   2    0.0000   -0.8250
M  END
>  <MOL_ID>
molbank-2021-M1204-s003

>  <DOI>
10.3390/M1204

$$$$

File : molbank-2021-M1204-s003-mod.mol

 19 20  0  0  0  0  0  0  0  0999 V2000
   -0.0110    3.8788   -0.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2188    3.1754    0.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2098    1.7778    0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0126    1.0966    0.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1874    1.7952   -0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1857    3.1896   -0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3646    1.1192   -0.0141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4995    3.9064    0.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0342    0.9818    1.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2940    0.4011    1.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9748    0.2617    2.3712 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3981    0.7029    3.5549 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1369    1.2841    3.5376 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4596    1.4277    2.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0874    0.5624    4.7643 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5058    5.1213    0.0211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6627    3.2269    0.0679 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3624    3.8707   -0.0513 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2859    5.2975   -0.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  0
  6 18  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  2  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 12 15  1  0
  8 16  2  0
  8 17  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  18  19
M  SBL   1  1   2
M  SMT   1 OMe
M  SBV   1   2    0.0000   -0.8250
M  END
>  <MOL_ID>
molbank-2021-M1204-s003-mod

>  <DOI>
10.3390/M1204

$$$$

File : molbank-2021-M1204-s002.mol

 21 22  0  0  0  0  0  0  0  0999 V2000
   -2.1422    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1422   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4277   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7132   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7132    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4277    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0012    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8566   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7157    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7157   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4302   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1447   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1447    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4302    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5711   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8566   -1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4277    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1422    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8591   -1.0313    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.8591   -1.8534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5711   -0.6202    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
 17 18  1  0
  6 17  1  0
 19 20  2  0
 19 21  1  0
 12 19  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  2  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  8 15  2  0
  8 16  1  0
M  CHG  2  19   1  21  -1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  17  18
M  SBL   1  1   2
M  SMT   1 OMe
M  SBV   1   2    0.0000   -0.8250
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  3  19  20  21
M  SBL   2  1   5
M  SMT   2 NO2
M  SBV   2   5   -0.7144    0.4125
M  END
>  <MOL_ID>
molbank-2021-M1204-s002

>  <DOI>
10.3390/M1204

$$$$

File : molbank-2021-M1204-s002-mod.mol

 21 22  0  0  0  0  0  0  0  0999 V2000
   -0.0111    3.8788   -0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2188    3.1754    0.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2099    1.7778    0.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0126    1.0966    0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1874    1.7952   -0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1857    3.1895   -0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3646    1.1191   -0.0141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4996    3.9064    0.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0337    0.9818    1.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2939    0.4012    1.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9720    0.2628    2.3744 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3962    0.7026    3.5521 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1406    1.2816    3.5366 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4605    1.4271    2.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5059    5.1213    0.0203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6628    3.2269    0.0676 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3624    3.8705   -0.0514 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2858    5.2974   -0.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1255    0.5539    4.8316 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.2318    0.0445    4.8464 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6194    0.9410    5.8696 O   0  5  0  0  0  0  0  0  0  0  0  0
 17 18  1  0
  6 17  1  0
 19 20  2  0
 19 21  1  0
 12 19  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  2  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  8 15  2  0
  8 16  1  0
M  CHG  2  19   1  21  -1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  17  18
M  SBL   1  1   2
M  SMT   1 OMe
M  SBV   1   2    0.0000   -0.8250
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  3  19  20  21
M  SBL   2  1   5
M  SMT   2 NO2
M  SBV   2   5   -0.7144    0.4125
M  END
>  <MOL_ID>
molbank-2021-M1204-s002-mod

>  <DOI>
10.3390/M1204

$$$$

File : molbank-2021-M1203-s002.mol

 45 47  0  0  0  0  0  0  0  0999 V2000
   -1.3800    4.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6692    3.9218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0489    4.3279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7596    3.9090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7523    3.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4630    2.6652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4557    1.8402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7375    1.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7302    0.6092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0121    0.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6987    0.6219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4168    0.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1276    0.6347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1202    1.4596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8310    1.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5491    1.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5565    0.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2746    0.2413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2820   -0.5836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5712   -1.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5786   -1.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8678   -2.2463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8752   -3.0713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1497   -1.8402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4389   -2.2591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4463   -3.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7355   -3.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0174   -3.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0100   -2.2718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7208   -1.8530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6934   -3.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4115   -3.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4188   -2.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7081   -1.8657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7429   -4.3279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6860   -4.3406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1370   -1.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1222   -3.5284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8440   -2.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5657   -1.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5657   -1.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8440   -0.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1370   -1.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8402    0.1965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2820   -0.6443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
 28 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 29  1  0
 27 35  1  0
 31 36  2  0
 33 37  1  0
 32 38  1  0
 37 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 37  1  0
 42 44  1  0
 41 45  1  0
M  END
>  <MOL_ID>
molbank-2021-M1203-s002

>  <DOI>
10.3390/M1203

$$$$

File : molbank-2021-M1203-s002-mod.mol

 45 47  0  0  0  0  0  0  0  0999 V2000
   -6.9163    8.3547   -0.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3287    6.9110    0.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5020    6.1639   -1.2435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8846    5.0236   -1.4302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1540    4.3665   -0.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6166    2.9389   -0.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7414    1.9642   -0.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2672    2.2753   -0.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6187    1.5101    1.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6656    0.6491    0.7550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3392    0.2912   -0.6720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8849    0.5795   -0.9422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1178   -0.3491   -1.4572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7203   -1.6458   -1.9334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3084   -1.8967   -3.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2542   -3.0330   -3.6905 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3310   -4.1546   -2.6869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2544   -5.4068   -3.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4432   -6.5155   -3.2990 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7616   -6.5840   -2.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7678   -7.7973   -1.6402 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0862   -7.8658   -0.9135 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9339   -7.0299   -1.1199 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3188   -8.8558   -0.0364 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4808   -8.7984    0.6642 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6593   -7.8054    1.6210 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8383   -7.7375    2.3403 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8495   -8.6758    2.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6664   -9.6788    1.1294 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4747   -9.7336    0.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1193   -8.6397    2.8409 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0863   -9.6303    2.5301 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8098  -10.5599    1.5728 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6453  -10.5795    0.9020 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0145   -6.7688    3.2743 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3320   -7.7908    3.6920 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8255  -11.5825    1.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2806   -9.6516    3.1823 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1636  -11.8525   -0.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1171  -12.8057   -0.3553 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7355  -13.5058    0.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3990  -13.2458    1.9983 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4485  -12.2886    2.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0070  -13.9345    3.0012 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6711  -14.4475    0.3806 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
 28 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 29  1  0
 27 35  1  0
 31 36  2  0
 33 37  1  0
 32 38  1  0
 37 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 37  1  0
 42 44  1  0
 41 45  1  0
M  END
>  <MOL_ID>
molbank-2021-M1203-s002-mod

>  <DOI>
10.3390/M1203

$$$$

File : molbank-2021-M1202-s004.mol

  6  6  0  0  0  0  0  0  0  0999 V2000
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
M  END
>  <MOL_ID>
molbank-2021-M1202-s004

>  <DOI>
10.3390/M1202

$$$$

File : molbank-2021-M1202-s004-mod.mol

  6  6  0  0  0  0  0  0  0  0999 V2000
   -0.7549    1.5938   -1.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0127    1.0858    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6838    1.5479    1.1834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0490    1.1278    1.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8119    1.6362    0.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1536    1.1443   -1.1766 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
M  END
>  <MOL_ID>
molbank-2021-M1202-s004-mod

>  <DOI>
10.3390/M1202

$$$$

File : molbank-2021-M1202-s003.mol

 16 18  0  0  0  0  0  0  0  0999 V2000
    0.4116    1.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.6334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4134   -0.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2384   -0.0794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.6356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2366    1.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1595   -0.8655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8276   -1.3495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4944   -0.8637    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.6323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.6367    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2389    1.3460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0639    1.3460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750    0.6323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0639   -0.0813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2389   -0.0813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  3  7  1  0
  7  8  2  0
  8  9  1  0
  9  4  1  0
  2 10  1  0
  5 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 10  1  0
M  END
>  <MOL_ID>
molbank-2021-M1202-s003

>  <DOI>
10.3390/M1202

$$$$

File : molbank-2021-M1202-s003-mod.mol

 16 18  0  0  0  0  0  0  0  0999 V2000
    1.2850   -2.6118   -0.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7526   -1.8655   -1.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1976   -2.5131   -2.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2225   -3.9205   -2.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7616   -4.6534   -1.3566 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2919   -3.9991   -0.2640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3759   -2.0383   -3.4812 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8056   -2.8415   -4.3685 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5378   -4.3248   -3.9416 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7564   -0.4723   -1.1697 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7702   -6.5431   -1.4282 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0187    1.5267    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3249    2.0168    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0882    1.5806   -1.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1303    0.0503   -1.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  3  7  1  0
  7  8  2  0
  8  9  1  0
  9  4  1  0
  2 10  1  0
  5 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 10  1  0
M  END
>  <MOL_ID>
molbank-2021-M1202-s003-mod

>  <DOI>
10.3390/M1202

$$$$

File : molbank-2021-M1202-s002.mol

 11 12  0  0  0  0  0  0  0  0999 V2000
   -0.4134    1.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.6334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4116   -0.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4134   -0.0794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.6356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4116    1.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6655   -0.8655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0026   -1.3495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6694   -0.8637    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.6323    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.6367    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  3  7  1  0
  7  8  2  0
  8  9  1  0
  9  4  1  0
  2 10  1  0
  5 11  1  0
M  END
>  <MOL_ID>
molbank-2021-M1202-s002

>  <DOI>
10.3390/M1202

$$$$

File : molbank-2021-M1202-s002-mod.mol

 11 12  0  0  0  0  0  0  0  0999 V2000
    1.1512    2.1055    0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0170    1.4041    0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2556   -0.6471   -0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4338    0.0795   -0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3802    1.4580   -0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9806   -0.9126    0.0066 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7004   -2.1529   -0.0028 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8515   -2.3652   -0.0188 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6689    2.3243    0.0226 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.1024   -0.8099   -0.0410 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  3  7  1  0
  7  8  2  0
  8  9  1  0
  9  4  1  0
  2 10  1  0
  5 11  1  0
M  END
>  <MOL_ID>
molbank-2021-M1202-s002-mod

>  <DOI>
10.3390/M1202

$$$$

File : molbank-2021-M1201-s002.mol

 27 27  0     0  0  0  0  0  0999 V2000
   -2.1076   -0.0513    0.0042 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9519   -2.7078   -0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5755    1.7977   -0.0056 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0728   -0.9266   -0.0028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5147    2.1730    0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3307   -0.9616    0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4933    0.3082    0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1656    0.4814    0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2312    1.3814    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4121   -0.8915    0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2026    0.9748    0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7244   -1.3644    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5434    0.9085   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8180   -0.6573   -0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7900   -0.4644   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0668   -1.5771   -0.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0830   -1.5640    0.8864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7091    0.9027   -0.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7113    0.9067    0.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0464    2.4531    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3909   -1.6240    0.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0921   -0.0893   -0.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3954   -1.5871   -0.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1091   -0.0747    0.8673 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9137   -2.8550   -0.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2163    2.7015   -0.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745   -0.1620   -0.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 25  1  0  0  0  0
  3 13  1  0  0  0  0
  3 26  1  0  0  0  0
  4 15  1  0  0  0  0
  4 27  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 20  1  0  0  0  0
 10 12  2  0  0  0  0
 10 21  1  0  0  0  0
 12 15  1  0  0  0  0
 13 15  2  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4947
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
21
18
5
13
20
19
11
6
7
9
2
8
3
17
4
10
16
22
15
14
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.43
10 -0.15
11 0.63
12 0.08
13 0.08
15 0.08
2 -0.53
20 0.15
21 0.15
25 0.45
26 0.45
27 0.45
3 -0.53
4 -0.53
5 -0.57
7 0.28
8 0.09
9 -0.15
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4
> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 14 hydrophobe
1 2 donor
1 3 donor
1 4 donor
1 5 acceptor
6 8 9 10 12 13 15 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
15
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
> <PUBCHEM_BOND_DEF_STEREO_COUNT>
> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
> <PUBCHEM_COMPONENT_COUNT>
1
> <PUBCHEM_CACTVS_TAUTO_COUNT>
14
> <PUBCHEM_CONFORMER_ID>
0000135300000001
> <PUBCHEM_MMFF94_ENERGY>
31.5174
> <PUBCHEM_FEATURE_SELFOVERLAP>
30.455
> <PUBCHEM_SHAPE_FINGERPRINT>
11471102 20 18410009970241397245
11806522 49 18336265660899837886
12032990 46 18412266099244934356
13862211 1 18336828577216688098
14178342 30 18052527781990356690
14251717 144 18411136948211567299
14252887 29 17775574112857025558
15196674 1 18410573976841396705
15375358 24 18114463452693533723
15375462 189 18059849580438861103
15477762 27 18410013200083307518
16945 1 18338797802246025120
17834072 33 18272650186487042487
200 152 18343580733561231321
20279233 1 17895198826633950899
20281475 54 18341051813899322161
20645477 70 18411698773157993823
21267235 1 18411990143333159383
21501502 16 18266183841917626121
21501925 9 18337382756266018826
221490 88 18337395941552165538
22485316 2 18412261762055894175
22959321 4 18409729534456790155
23402539 116 18114456782261130725
23402655 69 18412260645169270525
23557571 272 17313097523935178341
23559900 14 18194673778879271875
25610 137 18411138047865730325
2748010 2 17691398621434704174
2871803 45 18334574629364986135
33824 294 18408603677663540755
42630746 31 18341893026146424300
5104073 3 18411136909667742793
581208 293 18410572907114737888
602551 16 15194712562822825119
8809292 202 18187370955923737835
9709674 26 18336834100011718443
> <PUBCHEM_SHAPE_MULTIPOLES>
279.35
8.95
2.04
0.58
11.84
0.3
2.13
-0.03
-1.43
0.04
> <PUBCHEM_SHAPE_SELFOVERLAP>
579.019
> <PUBCHEM_SHAPE_VOLUME>
160.2
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
>  <MOL_ID>
molbank-2021-M1201-s002

>  <DOI>
10.3390/M1201

$$$$

File : molbank-2021-M1201-s002-mod.mol

 27 27  0     0  0  0  0  0  0999 V2000
   -1.3200    3.4621    0.0271 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5596    2.1204   -0.0205 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2281   -2.0373   -0.0211 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5903   -0.6294   -0.0352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3478    1.4941    0.0213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4404    5.6242    0.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6219    4.1050    0.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0169    1.3934    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1854    2.1060    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3032    2.1147    0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3893    1.4275   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089   -0.6774   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8122    6.3017    0.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4052    0.0351   -0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8829    5.9192    0.9331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8913    5.9289   -0.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1794    3.8100   -0.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1710    3.8004    0.9277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9255   -0.5572    0.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1736    3.1860    0.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3613    5.9970    0.9453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6829    7.3840    0.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3697    6.0067   -0.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8896    2.3255   -0.9060 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2254   -2.4255   -0.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9251   -0.8174   -0.9227 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 25  1  0  0  0  0
  3 13  1  0  0  0  0
  3 26  1  0  0  0  0
  4 15  1  0  0  0  0
  4 27  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 20  1  0  0  0  0
 10 12  2  0  0  0  0
 10 21  1  0  0  0  0
 12 15  1  0  0  0  0
 13 15  2  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4947
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
21
18
5
13
20
19
11
6
7
9
2
8
3
17
4
10
16
22
15
14
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.43
10 -0.15
11 0.63
12 0.08
13 0.08
15 0.08
2 -0.53
20 0.15
21 0.15
25 0.45
26 0.45
27 0.45
3 -0.53
4 -0.53
5 -0.57
7 0.28
8 0.09
9 -0.15
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4
> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 14 hydrophobe
1 2 donor
1 3 donor
1 4 donor
1 5 acceptor
6 8 9 10 12 13 15 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
15
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
> <PUBCHEM_BOND_DEF_STEREO_COUNT>
> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
> <PUBCHEM_COMPONENT_COUNT>
1
> <PUBCHEM_CACTVS_TAUTO_COUNT>
14
> <PUBCHEM_CONFORMER_ID>
0000135300000001
> <PUBCHEM_MMFF94_ENERGY>
31.5174
> <PUBCHEM_FEATURE_SELFOVERLAP>
30.455
> <PUBCHEM_SHAPE_FINGERPRINT>
11471102 20 18410009970241397245
11806522 49 18336265660899837886
12032990 46 18412266099244934356
13862211 1 18336828577216688098
14178342 30 18052527781990356690
14251717 144 18411136948211567299
14252887 29 17775574112857025558
15196674 1 18410573976841396705
15375358 24 18114463452693533723
15375462 189 18059849580438861103
15477762 27 18410013200083307518
16945 1 18338797802246025120
17834072 33 18272650186487042487
200 152 18343580733561231321
20279233 1 17895198826633950899
20281475 54 18341051813899322161
20645477 70 18411698773157993823
21267235 1 18411990143333159383
21501502 16 18266183841917626121
21501925 9 18337382756266018826
221490 88 18337395941552165538
22485316 2 18412261762055894175
22959321 4 18409729534456790155
23402539 116 18114456782261130725
23402655 69 18412260645169270525
23557571 272 17313097523935178341
23559900 14 18194673778879271875
25610 137 18411138047865730325
2748010 2 17691398621434704174
2871803 45 18334574629364986135
33824 294 18408603677663540755
42630746 31 18341893026146424300
5104073 3 18411136909667742793
581208 293 18410572907114737888
602551 16 15194712562822825119
8809292 202 18187370955923737835
9709674 26 18336834100011718443
> <PUBCHEM_SHAPE_MULTIPOLES>
279.35
8.95
2.04
0.58
11.84
0.3
2.13
-0.03
-1.43
0.04
> <PUBCHEM_SHAPE_SELFOVERLAP>
579.019
> <PUBCHEM_SHAPE_VOLUME>
160.2
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
>  <MOL_ID>
molbank-2021-M1201-s002-mod

>  <DOI>
10.3390/M1201

$$$$

File : molbank-2021-M1200-s002.mol

  7  7  0  0  0  0  0  0  0  0999 V2000
   -0.9036    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9036   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2586   -0.9269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5457   -0.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9036   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5457    0.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2586    0.9269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  1  1  0
M  END
>  <MOL_ID>
molbank-2021-M1200-s002

>  <DOI>
10.3390/M1200

$$$$

File : molbank-2021-M1200-s002-mod.mol

  7  7  0  0  0  0  0  0  0  0999 V2000
   -1.8535    3.5231   -0.4240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7222    3.0105   -1.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6724    1.5410   -1.1409 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0127    1.0858    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7160    1.5742    1.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3853    3.0295    1.5101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3874    3.9421    0.9139 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  1  1  0
M  END
>  <MOL_ID>
molbank-2021-M1200-s002-mod

>  <DOI>
10.3390/M1200

$$$$

File : molbank-2021-M1199-s002.mol

 21 22  0  0  1  0  0  0  0  0999 V2000
   -0.9232   -0.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0947   -1.3121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3803   -1.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2328   -1.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1027   -0.4189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3098    0.2956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0398   -1.3441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4752    0.1080    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1348    0.2956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5473    1.0101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3723    1.0101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7848    1.7246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2822   -0.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8953    0.4885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6098    0.0760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4382   -0.7310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6178   -0.8172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2053   -1.5317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6098    1.7246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5918   -0.7310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1027    1.0101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  5  6  1  1
  4  7  1  6
  1  8  1  6
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  8 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 13  1  0
 17 18  1  0
 12 19  1  0
  7 20  1  0
  6 21  1  0
M  END
>  <MOL_ID>
molbank-2021-M1199-s002

>  <DOI>
10.3390/M1199

$$$$

File : molbank-2021-M1199-s002-mod.mol

 21 22  0  0  1  0  0  0  0  0999 V2000
    1.3778   -0.2878   -0.6445 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1988    0.9481   -0.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4371    1.9460   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0189    1.5421    0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0590   -0.5398    1.3685 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6823    2.0374   -1.1542 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1985   -0.5263   -2.4297 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4504   -0.6710    1.8208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4732   -1.2306    3.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9225   -1.3672    3.7158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9438   -1.8898    5.0456 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8522   -0.9685   -2.8470 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8673   -1.0704   -2.0165 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9323   -1.4118   -2.6477 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6829   -1.5511   -3.9047 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3162   -1.2732   -4.0819 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5574   -1.3041   -5.3347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8325   -2.0031    5.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7253    3.0022   -1.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4269   -1.4217    1.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  5  6  1  0
  4  7  1  0
  1  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  8 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 13  1  0
 17 18  1  0
 12 19  1  0
  7 20  1  0
  6 21  1  0
M  END
>  <MOL_ID>
molbank-2021-M1199-s002-mod

>  <DOI>
10.3390/M1199

$$$$

File : molbank-2021-M1198-s002.mol

 21 21  0  0  0  0  0  0  0  0999 V2000
    3.2541    0.7123   -3.9411 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3086    2.0969   -4.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2555    2.9145   -2.9503 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1341    2.3441   -1.6804 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0785    0.9496   -1.5215 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1391    0.1414   -2.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4158    2.8015   -5.6409 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2900    3.9962   -3.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0605    3.0064   -0.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2863    0.0733   -4.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0788   -0.9425   -2.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8354    0.3007   -0.1665 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3697    0.2800    0.0966 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5738    0.9834    0.9886 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1882   -0.7385   -0.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4903    0.3906    1.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6400    1.0976    0.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1622    1.9738    1.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8139   -0.2266    1.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8289    0.2328   -0.7740 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3304   -0.6705    2.1523 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6 11  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  6  0  0  0
 12 13  1  0  0  0  0
 12  5  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 19 21  3  0  0  0  0
M  END
>  <MOL_ID>
molbank-2021-M1198-s002

>  <DOI>
10.3390/M1198

$$$$

File : molbank-2021-M1198-s002-mod.mol

 21 21  0  0  0  0  0  0  0  0999 V2000
   -0.3580    5.4185   -0.8240 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5815    5.9743   -1.6741 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7350    5.2750   -1.9814 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9482    4.0217   -1.4391 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0093    3.4671   -0.5895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1460    4.1631   -0.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3127    7.5483   -2.3553 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4686    5.7082   -2.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8486    3.4757   -1.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2587    5.9640   -0.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8810    3.7276    0.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2423    2.1005    0.0015 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0163    1.3508    0.0095 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7585    2.2457    1.4344 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9796    1.5664   -0.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0213    2.7799    2.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9271    1.2573    1.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6950    2.8035    1.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8628    1.8243    0.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0175   -1.1399   -0.0042 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6 11  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12  5  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 19 21  3  0  0  0  0
M  END
>  <MOL_ID>
molbank-2021-M1198-s002-mod

>  <DOI>
10.3390/M1198

$$$$

File : molbank-2021-M1197-s002.mol

 28 32  0  0  0  0  0  0  0  0999 V2000
   -3.0299   -0.8363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1636   -1.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5255   -2.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7536   -1.8820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6199   -1.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2580   -0.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1243    0.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7625    0.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5343    0.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6681   -0.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8480   -0.7767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1587   -1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4855   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1942    0.0574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6299    0.0190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2811   -0.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4901   -1.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2857   -1.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8724   -1.3687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6635   -0.5706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8678   -0.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6475    0.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4711    0.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9244    1.3882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5541    2.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7304    2.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2772    1.4840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6681   -1.5868    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  1  1  0
  5 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 11  2  0
 13 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 14 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 19 28  1  0
M  END
>  <MOL_ID>
molbank-2021-M1197-s002

>  <DOI>
10.3390/M1197

$$$$

File : molbank-2021-M1197-s002-mod.mol

 28 32  0  0  0  0  0  0  0  0999 V2000
    1.4995    2.1095    1.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2505    1.6323    0.8647 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1631    0.4330    0.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2946   -0.3401   -0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5431    0.0918    0.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6617    1.3346    1.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9071    1.8121    1.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9843    3.0130    2.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8419    3.7766    2.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6170    3.3441    1.9604 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7436   -0.7377    0.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8601   -2.1170    0.3920 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1149   -2.5027    0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7651   -1.3954   -0.4460 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8833   -0.3104   -0.3636 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6710   -3.8708    0.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8209   -4.9762    0.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3444   -6.2496    0.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7123   -6.4319    0.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5609   -5.3374    0.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0480   -4.0600    0.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0790   -1.3540   -0.9277 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5288   -2.3299   -1.8077 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8253   -2.2859   -2.2813 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6755   -1.2716   -1.8803 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2308   -0.2984   -1.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9338   -0.3337   -0.5310 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2202   -7.6812    0.3592 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  1  1  0
  5 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 11  2  0
 13 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 14 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 19 28  1  0
M  END
>  <MOL_ID>
molbank-2021-M1197-s002-mod

>  <DOI>
10.3390/M1197

$$$$

File : molbank-2021-M1196-s002.mol

 28 29  0  0  0  0  0  0  0  0999 V2000
    0.6674   -0.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6674   -1.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -1.6622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0963   -1.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0963   -0.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -0.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0471   -0.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7616   -0.4247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4760   -0.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5623    0.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3692    0.9798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7817    0.2654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2297   -0.3477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4012   -1.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7048    1.7335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8108   -1.6622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7616   -1.2497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5253   -1.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5253    1.8197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2199    2.4009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0404    2.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5426    0.6475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3770    0.6955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9492    1.3603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819    0.8128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8108   -0.0122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0471   -1.6622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -2.4872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  1  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13  9  1  0
 13 14  1  0
 11 15  1  0
  4 16  1  0
  8 17  1  0
 16 18  1  0
 15 19  1  0
 15 20  1  0
 15 21  1  0
  7 22  1  0
  7 23  1  0
 10 24  1  0
  6 25  1  0
  5 26  1  0
  2 27  1  0
  3 28  1  0
M  END
>  <MOL_ID>
molbank-2021-M1196-s002

>  <DOI>
10.3390/M1196

$$$$

File : molbank-2021-M1196-s002-mod.mol

 28 29  0  0  0  0  0  0  0  0999 V2000
   -1.2196    1.7502    0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2416    3.1326    0.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0572    3.8436    0.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1551    3.1693    0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1746    1.7822    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0126    1.0758    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5132    0.9772    0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9261    0.7187    1.4004 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0998    0.0152    1.6561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9585   -0.4831    0.7241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0024   -1.1196    1.4014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7897   -1.0035    2.6872 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5975   -0.2927    2.8754 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9961    0.0558    4.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1755   -1.8153    0.7605 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3216    3.8665    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3816    1.0378    2.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2254    5.2922    0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7227   -3.1629    0.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2678   -2.0426    1.8074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7272   -0.9465   -0.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2839    1.5577   -0.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3709    0.0298   -0.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8507   -0.4031   -0.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1171    1.2550   -0.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1857    3.6571    0.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0750    4.9235    0.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  1  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13  9  1  0
 13 14  1  0
 11 15  1  0
  4 16  1  0
  8 17  1  0
 16 18  1  0
 15 19  1  0
 15 20  1  0
 15 21  1  0
  7 22  1  0
  7 23  1  0
 10 24  1  0
  6 25  1  0
  5 26  1  0
  2 27  1  0
  3 28  1  0
M  END
>  <MOL_ID>
molbank-2021-M1196-s002-mod

>  <DOI>
10.3390/M1196

$$$$

File : molbank-2021-M1195-s002.mol

 33 35  0  0  0  0  0  0  0  0999 V2000
    1.4314    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7170    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7170    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0025    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0025    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7120    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4265    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4265    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7120    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1459    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8604    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5748    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2893    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2893    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5748    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8604    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7120    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4265   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4265   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1409   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1409   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8554   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5699   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2843   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5699   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9988   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7133   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7133   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9988   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2843   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9988   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7133    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 14 32  1  0
 32 33  1  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  4  9  2  0
  1 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 11 16  2  0
  6 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 24 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 24  1  0
 26 31  1  0
M  END
>  <MOL_ID>
molbank-2021-M1195-s002

>  <DOI>
10.3390/M1195

$$$$

File : molbank-2021-M1195-s002-mod.mol

 33 35  0  0  0  0  0  0  0  0999 V2000
    3.6649    3.2430   -0.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4272    3.9338   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4096    5.1512    0.0054 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1569    3.1756    0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0629    3.8532    0.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2475    3.1370    0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2204    1.7486    0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0126    1.0758    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1742    1.7798    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8264    3.9363   -0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1088    3.2205   -0.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3128    3.9357   -0.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5116    3.2600   -0.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5289    1.8696   -0.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3363    1.1544   -0.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1319    1.8201   -0.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4377    3.7930    0.0439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6205    2.9911    0.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8520    3.8988    0.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1184    3.0401    0.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3499    3.9478    0.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5517    3.1330    0.0967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7318    3.7834    0.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9934    3.0212    0.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7559    4.9982    0.1166 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2234    3.6936    0.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4042    2.9659    0.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3668    1.5859    0.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1532    0.9174    0.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9704    1.6237    0.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2585    5.0495    0.1513 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7139    1.2081   -0.0837 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6597   -0.2199   -0.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
 14 32  1  0
 32 33  1  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  4  9  2  0
  1 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 11 16  2  0
  6 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 24 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 24  1  0
 26 31  1  0
M  END
>  <MOL_ID>
molbank-2021-M1195-s002-mod

>  <DOI>
10.3390/M1195

$$$$

File : molbank-2021-M1194-s009.mol

 22 23  0  0  0  0  0  0  0  0999 V2000
    0.2561    0.7761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8692    1.3281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5836    0.9156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4121    0.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5916    0.0224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9641   -0.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5772    0.0476    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3619   -0.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1791   -0.6921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6459   -0.6921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0584    0.0224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8834    0.0224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2959   -0.6921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8834   -1.4066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0584   -1.4066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1209   -0.6921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5334   -1.4066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5334   -1.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4057    0.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0188    1.4066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5162   -1.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3510   -1.0565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  1  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 13 16  1  0
 16 17  1  0
  8 18  2  0
  7 19  1  0
 19 20  2  0
  6 21  1  0
  6 22  1  0
M  END
>  <MOL_ID>
molbank-2021-M1194-s009

>  <DOI>
10.3390/M1194

$$$$

File : molbank-2021-M1194-s009-mod.mol

 22 23  0  0  0  0  0  0  0  0999 V2000
    0.3483    4.2250   -0.3320 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4610    4.8637   -1.1030 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6549    4.4064   -0.9432 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6050    3.4476   -0.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3197    3.3457    0.3353 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7627    2.6219    0.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7222    2.4179   -0.6397 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2873    1.9356   -1.8682 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2204    2.4083    1.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6422    2.7865    1.6497 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9076    3.6024    2.7339 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2101    3.9502    3.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2521    3.4804    2.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9831    2.6623    1.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6794    2.3125    0.8679 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5343    3.8208    2.5444 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5562    3.3007    1.6916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0395    1.5297   -2.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0671    2.7069   -0.4434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9461    2.4329   -1.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2490    1.2658    0.9363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4496    3.3528    1.6037 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  1  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 13 16  1  0
 16 17  1  0
  8 18  2  0
  7 19  1  0
 19 20  2  0
  6 21  1  0
  6 22  1  0
M  END
>  <MOL_ID>
molbank-2021-M1194-s009-mod

>  <DOI>
10.3390/M1194

$$$$

File : molbank-2021-M1194-s008.mol

 26 28  0  0  0  0  0  0  0  0999 V2000
   -0.3712   -1.3163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2416   -1.8686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9559   -1.4562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7851   -0.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0363   -0.5631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4475    0.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3357   -0.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1400   -0.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0818    0.7438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6925    0.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4995    0.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7541   -0.5537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2017   -1.1665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3947   -0.9946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4388    1.1855    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2699    0.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6828    0.8643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5163    0.8643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9319    0.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5180   -0.5726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6866   -0.5726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7541    0.1444    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2775    0.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0237    1.6973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7807    1.8686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3312    1.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  1  1  0
  5  6  1  0
  4  7  1  0
  7  8  1  0
  7  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  8  1  0
 10 15  1  0
  6 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 19 22  1  0
  9 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
M  END
>  <MOL_ID>
molbank-2021-M1194-s008

>  <DOI>
10.3390/M1194

$$$$

File : molbank-2021-M1194-s008-mod.mol

 26 28  0  0  0  0  0  0  0  0999 V2000
   -2.2347    3.0967    3.4998 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7019    1.9519    3.7504 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2073    1.4634    2.6657 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4304    2.3187    1.6979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0831    3.3605    2.2459 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5390    4.5658    1.5490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0284    2.1680    0.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1391    1.2205    0.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6432    3.4786   -0.2870 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0820   -0.1403    0.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9901   -1.0092   -0.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2814   -0.5172   -0.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5020    0.8432    0.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4312    1.7117    0.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8493   -0.8129    0.0245 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.9736    4.3877    1.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9978    4.7715    1.9687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3138    4.6084    1.5788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6059    4.0608    0.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5803    3.6769   -0.5033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2647    3.8457   -0.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2585    3.8562   -0.1483 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6388    3.4617   -1.7559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2338    4.8406   -2.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1161    5.1169   -1.9016 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5957    6.3880   -2.3447 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  1  1  0
  5  6  1  0
  4  7  1  0
  7  8  1  0
  7  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  8  1  0
 10 15  1  0
  6 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 19 22  1  0
  9 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
M  END
>  <MOL_ID>
molbank-2021-M1194-s008-mod

>  <DOI>
10.3390/M1194

$$$$

File : molbank-2021-M1194-s007.mol

 24 26  0  0  0  0  0  0  0  0999 V2000
   -1.8079   -1.3284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1951   -1.8806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4808   -1.4682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6517   -0.6614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4723   -0.5747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8834    0.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1013   -0.0507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7028   -0.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3549    0.7314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1625    1.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9745    1.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4919    1.8806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3039    1.7520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2552    0.3908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0621    0.2188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3168   -0.5658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7644   -1.1787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9573   -1.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1210   -0.7371    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4707    0.8521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8833    1.5668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7084    1.5668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1210    0.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7084    0.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  1  1  0
  5  6  1  0
  4  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  8 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18  8  1  0
 16 19  1  0
  6 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24  6  1  0
M  END
>  <MOL_ID>
molbank-2021-M1194-s007

>  <DOI>
10.3390/M1194

$$$$

File : molbank-2021-M1194-s007-mod.mol

 24 26  0  0  0  0  0  0  0  0999 V2000
   -0.0175    7.3194    3.3699 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2554    6.9841    3.2576 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4590    6.4847    2.0875 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3198    6.4944    1.4394 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5924    7.0333    2.2695 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0110    7.2540    1.9782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0794    6.0034    0.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0590    4.4966    0.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1552    6.4836   -0.8425 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7017    6.5607   -2.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8467    7.0635   -3.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1752    8.4054   -2.7537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2389    8.9728   -3.5208 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1476    3.8220    0.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1670    2.4400    0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0215    1.7317    0.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2287    2.4074    0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2468    3.7894    0.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3289    8.7463    2.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8105    8.9769    1.7877 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6642    8.1958    2.7887 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3464    6.7035    2.6748 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8648    6.4729    2.9791 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  1  1  0
  5  6  1  0
  4  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  8 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18  8  1  0
 16 19  1  0
  6 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24  6  1  0
M  END
>  <MOL_ID>
molbank-2021-M1194-s007-mod

>  <DOI>
10.3390/M1194

$$$$

File : molbank-2021-M1194-s006.mol

 25 26  0  0  0  0  0  0  0  0999 V2000
   -1.0643    1.6693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3498    2.0818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2633    1.5298    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0723    0.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8927    0.8623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4448    0.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3402    0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1652    0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0723   -0.6529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0281    0.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3402   -1.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0281   -0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8614   -0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8250    0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8969    1.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6469    0.6910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0385   -0.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0723   -2.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5794   -0.6558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4077   -0.6558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8219    0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4077    0.7790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5794    0.7790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    0.0616    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8973   -2.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  1  1  0
  5  6  1  0
  4  7  1  0
  7  8  1  0
  7  9  1  0
  6 10  1  0
  9 11  1  0
  6 12  1  0
  6 13  1  0
 10 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
 11 18  1  0
  8 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23  8  1  0
 21 24  1  0
 18 25  1  0
M  END
>  <MOL_ID>
molbank-2021-M1194-s006

>  <DOI>
10.3390/M1194

$$$$

File : molbank-2021-M1194-s006-mod.mol

 25 26  0  0  0  0  0  0  0  0999 V2000
   -0.9681    3.8790   -2.4233 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2550    3.7557   -2.0409 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3903    2.6528   -1.3888 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7749    2.0533   -1.3612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6347    2.8494   -2.0234 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0599    2.5947   -2.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0918    0.7322   -0.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2531   -0.3516   -1.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7951    0.8116    0.7275 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7571    2.3789   -0.9029 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6407    1.0201    0.9577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6865    3.7950   -2.9601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2245    1.3444   -3.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7346    3.6822   -0.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8358    4.6137   -0.6122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9717    3.3752    1.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3738    4.3609   -0.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9238    1.0034    2.4612 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0103   -1.5138   -0.6355 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7795   -2.5081   -1.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2858   -2.3401   -2.4865 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0218   -1.1767   -3.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2478   -0.1854   -2.6138 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2514   -3.5887   -3.2091 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4192    1.2206    2.7010 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  1  1  0
  5  6  1  0
  4  7  1  0
  7  8  1  0
  7  9  1  0
  6 10  1  0
  9 11  1  0
  6 12  1  0
  6 13  1  0
 10 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
 11 18  1  0
  8 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23  8  1  0
 21 24  1  0
 18 25  1  0
M  END
>  <MOL_ID>
molbank-2021-M1194-s006-mod

>  <DOI>
10.3390/M1194

$$$$

File : molbank-2021-M1194-s005.mol

 21 21  0  0  0  0  0  0  0  0999 V2000
   -0.4422    1.2504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2723    1.6629    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8854    1.1109    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5498    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2707    0.4435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8227   -0.1696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9623   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5498   -1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7873   -0.3572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4060    0.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1998    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9623   -1.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4060   -0.7530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2393   -0.7530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7873    1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1998    1.7862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0248    1.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2029    0.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2748    1.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0248    0.2721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4165   -0.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  1  1  0
  5  6  1  0
  4  7  1  0
  7  8  1  0
  7  9  1  0
  6 10  1  0
  9 11  1  0
  8 12  1  0
  6 13  1  0
  6 14  1  0
 11 15  1  0
 15 16  1  0
 16 17  1  0
 10 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
M  END
>  <MOL_ID>
molbank-2021-M1194-s005

>  <DOI>
10.3390/M1194

$$$$

File : molbank-2021-M1194-s005-mod.mol

 21 21  0  0  0  0  0  0  0  0999 V2000
    2.3260    1.9292    2.4723 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9569    0.7859    2.0097 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9256    0.9430    1.2535 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6341    2.2206    1.2267 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5352    2.8390    2.0125 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6046    4.2752    2.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4947    2.8703    0.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0998    3.0240   -1.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6971    2.0323    0.5676 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6436    4.5315    3.3867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9074    2.8113    0.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1627    1.6432   -1.6061 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0073    5.0245    1.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2355    4.7695    2.7646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1437    1.9416    0.5102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2349    1.6104    1.8973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3614    0.7955    2.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1053    4.0318    4.7289 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6584    2.5752    4.5887 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2057    4.1280    5.7874 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9134    4.8924    5.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  1  1  0
  5  6  1  0
  4  7  1  0
  7  8  1  0
  7  9  1  0
  6 10  1  0
  9 11  1  0
  8 12  1  0
  6 13  1  0
  6 14  1  0
 11 15  1  0
 15 16  1  0
 16 17  1  0
 10 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
M  END
>  <MOL_ID>
molbank-2021-M1194-s005-mod

>  <DOI>
10.3390/M1194

$$$$

File : molbank-2021-M1194-s004.mol

 18 19  0  0  0  0  0  0  0  0999 V2000
   -1.4289    1.3121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    1.7246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1013    1.1725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4369    0.4189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2574    0.5051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8094   -0.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0244   -0.2956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4369   -1.0101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8006   -0.2956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4505    0.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2131    0.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0244   -1.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0381    0.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3286   -0.7492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1682   -0.6272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2131   -1.0101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0381   -1.0101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4505   -0.2957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  1  1  0
  5  6  1  0
  4  7  1  0
  7  8  1  0
  7  9  1  0
  6 10  1  0
  9 11  1  0
  8 12  1  0
 11 13  1  0
  6 14  1  0
  6 15  1  0
  9 16  1  0
 16 17  1  0
 17 18  1  0
 18 13  1  0
M  END
>  <MOL_ID>
molbank-2021-M1194-s004

>  <DOI>
10.3390/M1194

$$$$

File : molbank-2021-M1194-s004-mod.mol

 18 19  0  0  0  0  0  0  0  0999 V2000
   -2.5896    1.9756    0.6909 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7616    1.4429    0.6854 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6572    0.1768    0.9005 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3852   -0.1063    1.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7139    1.0518    0.9014 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2620    1.2309    0.9798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7900   -1.4650    1.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0375   -1.8536    2.7661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4177   -2.4562    0.4231 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4070    0.4861   -0.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8020   -3.7801    0.5948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5421   -1.9857    3.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5238   -4.7923   -0.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2497    0.6728    2.3094 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0738    2.7208    0.8892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3487   -2.0278   -0.9816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0650   -3.0577   -1.8593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4735   -4.3438   -1.6557 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  1  1  0
  5  6  1  0
  4  7  1  0
  7  8  1  0
  7  9  1  0
  6 10  1  0
  9 11  1  0
  8 12  1  0
 11 13  1  0
  6 14  1  0
  6 15  1  0
  9 16  1  0
 16 17  1  0
 17 18  1  0
 18 13  1  0
M  END
>  <MOL_ID>
molbank-2021-M1194-s004-mod

>  <DOI>
10.3390/M1194

$$$$

File : molbank-2021-M1194-s003.mol

 22 23  0  0  0  0  0  0  0  0999 V2000
   -2.1110   -1.1741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5276   -1.7574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7925   -1.3828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9214   -0.5679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7366   -0.4388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1100    0.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3400    0.0135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4542   -0.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5527    0.8076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0287    1.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    1.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4043    1.7574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1985    1.5445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0377    0.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8348    0.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0484   -0.6267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4648   -1.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6676   -0.9965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8426   -0.8395    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8426   -0.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4834    1.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6973    1.0087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  1  1  0
  5  6  1  0
  4  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  8 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18  8  1  0
 16 19  1  0
  6 20  1  0
  6 21  1  0
  6 22  1  0
M  END
>  <MOL_ID>
molbank-2021-M1194-s003

>  <DOI>
10.3390/M1194

$$$$

File : molbank-2021-M1194-s003-mod.mol

 22 23  0  0  0  0  0  0  0  0999 V2000
    0.2810    7.3350   -3.3629 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9750    7.0525   -3.3749 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2950    6.4780   -2.2669 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2168    6.3991   -1.5258 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7837    6.9477   -2.2396 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1810    7.0805   -1.8198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1157    5.8037   -0.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3977    4.3249   -0.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0957    6.4485    0.7392 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5563    7.6924    1.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6031    8.3336    2.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8428    7.4812    3.3395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8102    7.9901    4.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6313    3.4169   -0.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3732    2.0605   -0.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9153    1.6116   -0.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9438    2.5209   -0.5104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6854    3.8770   -0.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2402   -0.0920   -0.4171 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7544    5.6962   -1.5106 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9917    7.7290   -2.9436 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2560    7.9551   -0.5666 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  1  1  0
  5  6  1  0
  4  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  8 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18  8  1  0
 16 19  1  0
  6 20  1  0
  6 21  1  0
  6 22  1  0
M  END
>  <MOL_ID>
molbank-2021-M1194-s003-mod

>  <DOI>
10.3390/M1194

$$$$

File : molbank-2021-M1194-s002.mol

 33 35  0  0  0  0  0  0  0  0999 V2000
    0.6004   -1.5339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2132   -2.0863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9277   -1.6738    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7563   -0.8666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9358   -0.7804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5249   -0.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3063   -0.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0524    0.5258    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1870   -0.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1870   -1.3015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8987   -1.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8987   -2.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8987   -0.0686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0094    0.8567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0779    0.8567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4908    1.5719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3160    1.5719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7286    0.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3158    0.1422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4903    0.1422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5506    0.8572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9615    1.5690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6024    1.1366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2367    0.3423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2367    1.1643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5248    1.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4094    0.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9615    1.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7067    2.3628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8997    2.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3476    1.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0210    0.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5199   -1.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  1  1  0
  5  6  1  0
  4  7  1  0
  7  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  9 13  2  0
  6 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 18 21  1  0
 21 22  1  0
  8 23  1  0
  6 24  1  0
 24 25  1  0
 25 26  2  0
 23 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 23  1  0
  7 32  1  0
  7 33  1  0
M  END
>  <MOL_ID>
molbank-2021-M1194-s002

>  <DOI>
10.3390/M1194

$$$$

File : molbank-2021-M1194-s002-mod.mol

 33 35  0  0  0  0  0  0  0  0999 V2000
    1.5918   -0.3638   -3.3487 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0969    0.3853   -4.2714 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1784    0.4751   -4.1116 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5063   -0.2398   -3.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6341   -0.7733   -2.5872 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7643   -1.6492   -1.4202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8914   -0.4284   -2.5001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8839   -0.0306   -3.5016 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3086   -3.0393   -1.7821 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6584   -3.5743   -2.9624 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1838   -4.9173   -3.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6793   -5.3544   -4.6240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3717   -3.6723   -1.0098 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2276   -1.6919   -0.9752 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3615   -2.5929    0.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6156   -3.9409    0.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7393   -4.7689    1.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6079   -4.2469    2.4290 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3525   -2.8942    2.6007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2358   -2.0693    1.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7296   -5.0594    3.5117 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5824   -4.4533    4.7974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2465   -0.1137   -3.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1003   -1.1100   -0.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5676    0.0954    0.3311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1423    1.1532    0.6362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1889    0.2637   -4.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5353    0.1798   -3.8586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9458   -0.2794   -2.6205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0103   -0.6560   -1.6743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6624   -0.5795   -1.9651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0973   -1.8997   -2.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0553    0.4360   -1.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  1  1  0
  5  6  1  0
  4  7  1  0
  7  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  9 13  2  0
  6 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 18 21  1  0
 21 22  1  0
  8 23  1  0
  6 24  1  0
 24 25  1  0
 25 26  2  0
 23 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 23  1  0
  7 32  1  0
  7 33  1  0
M  END
>  <MOL_ID>
molbank-2021-M1194-s002-mod

>  <DOI>
10.3390/M1194

$$$$

File : molbank-2021-M1193-s002.mol

 29 32  0  0  0  0  0  0  0  0  1 V2000
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9292    2.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1934    2.1678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1561    3.1843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4868    4.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1105    4.1575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0882    5.6782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  6  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  6  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  1  9  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  7 16  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  2  0  0  0  0
 10 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 16 17  1  0  0  0  0
 17 24  1  0  0  0  0
 17 20  2  0  0  0  0
 18 19  1  0  0  0  0
 19 29  1  0  0  0  0
 19 25  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
M  END
>  <MOL_ID>
molbank-2021-M1193-s002

>  <DOI>
10.3390/M1193

$$$$

File : molbank-2021-M1193-s002-mod.mol

 29 32  0  0  0  0  0  0  0  0  1 V2000
    1.2269   -0.6842   -0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    0.0420   -0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3956    1.4185   -0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1799    2.0908   -0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0178    1.3758   -0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0013   -0.0044   -0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1575    3.4487   -0.0096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2050    2.0390   -0.0386 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2550   -2.1500   -0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4424   -2.8086   -0.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6071   -4.2058   -0.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9427   -4.4466   -0.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6004   -3.2019   -0.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6712   -2.2363   -0.1598 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8054   -3.0290   -0.3391 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3493    4.1079    0.0021 C   0  6  0  0  0  0  0  0  0  0  0  0
    2.3748    5.4970    0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3496    1.3009   -0.0556 C   0  6  0  0  0  0  0  0  0  0  0  0
   -3.5853    1.9357   -0.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1664    6.2339   -0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2074    7.5980   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    8.2625    0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6186    7.5537    0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6095    6.1890    0.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6629    3.3489   -0.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8839    3.9582   -0.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0456    3.1994   -0.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9856    1.8130   -0.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7791    1.1754   -0.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  1  9  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  7 16  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  2  0  0  0  0
 10 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 16 17  1  0  0  0  0
 17 24  1  0  0  0  0
 17 20  2  0  0  0  0
 18 19  1  0  0  0  0
 19 29  1  0  0  0  0
 19 25  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
M  END
>  <MOL_ID>
molbank-2021-M1193-s002-mod

>  <DOI>
10.3390/M1193

$$$$

File : molbank-2021-M1192-s002.mol

 27 29  0  0  0  0  0  0  0  0999 V2000
   -1.7766    0.8774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7766    0.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0621   -0.3601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3476    0.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3476    0.8774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0621    1.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4370   -0.2026    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9219    0.4649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4370    1.1323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7469    0.4649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1594   -0.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9844   -0.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3969    0.4649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9844    1.1793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1594    1.1793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6920   -0.9872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4989   -1.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7539   -1.9433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5608   -2.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4910    1.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2055    0.8774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9200    1.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6344    0.8774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4910    2.1149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7469    1.8938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2219    0.4649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6344    1.1793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  7 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  1 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 20 24  2  0
 15 25  1  0
 13 26  1  0
 26 27  1  0
M  END
>  <MOL_ID>
molbank-2021-M1192-s002

>  <DOI>
10.3390/M1192

$$$$

File : molbank-2021-M1192-s002-mod.mol

 27 29  0  0  0  0  0  0  0  0999 V2000
   -4.7705    4.9865   -0.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4625    3.7857   -0.5926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8113    2.5888   -0.5109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4525    2.5509   -0.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7404    3.7475   -0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4089    4.9686   -0.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5381    1.5287   -0.0753 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3277    2.1029    0.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4540    3.4074    0.2533 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0714    1.3636    0.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3413    0.3811   -0.4571 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5172   -0.3029   -0.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2952   -0.0186    0.8769 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8934    0.9556    1.7792 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.6495    1.5699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8107    0.0950   -0.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0830   -0.4975    1.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3676   -1.9949    1.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6399   -2.5874    2.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4865    6.2733   -0.4767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8040    6.2928   -0.7580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4432    7.5944   -0.8319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9272    7.4161   -1.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8880    7.3155   -0.2980 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3202    2.6038    2.4513 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4529   -0.6974    1.0852 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8075   -1.6875    0.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  7 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  1 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 20 24  2  0
 15 25  1  0
 13 26  1  0
 26 27  1  0
M  END
>  <MOL_ID>
molbank-2021-M1192-s002-mod

>  <DOI>
10.3390/M1192

$$$$

File : molbank-2021-M1191-s002.mol

 11 11  0  0  0  0  0  0  0  0999 V2000
    0.4125   -0.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674   -0.8161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.3011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6674   -0.8161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4521   -1.0711    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4521   -1.0711    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8974    0.6359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3807    1.3011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8974    0.6359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3807    1.3011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  3  0
  1  8  1  0
 10 11  3  0
  2 10  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  1  2  0
  3  6  1  0
  5  7  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2   8   9
M  SBL   1  1   2
M  SMT   1 CN
M  SBV   1   2   -0.4849   -0.6674
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  10  11
M  SBL   2  1   4
M  SMT   2 CN
M  SBV   2   4    0.4849   -0.6674
M  END
>  <MOL_ID>
molbank-2021-M1191-s002

>  <DOI>
10.3390/M1191

$$$$

File : molbank-2021-M1191-s002-mod.mol

 11 11  0  0  0  0  0  0  0  0999 V2000
   -0.0180    1.4753    0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3402   -0.3636   -0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0879    0.7738   -0.0137 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2859    1.8739   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8313   -1.6552   -0.0243 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8355    3.5206    0.0040 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1748    2.3193    0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0925    2.9888    0.0286 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1283   -0.8831    0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0251   -1.5805    0.0116 N   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  3  0
  1  8  1  0
 10 11  3  0
  2 10  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  1  2  0
  3  6  1  0
  5  7  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2   8   9
M  SBL   1  1   2
M  SMT   1 CN
M  SBV   1   2   -0.4849   -0.6674
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  10  11
M  SBL   2  1   4
M  SMT   2 CN
M  SBV   2   4    0.4849   -0.6674
M  END
>  <MOL_ID>
molbank-2021-M1191-s002-mod

>  <DOI>
10.3390/M1191

$$$$

File : molbank-2021-M1190-s002.mol

 12 12  0  0  0  0  0  0  0  0999 V2000
   -0.7145    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4265    1.0298    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.8534    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4265    1.0298    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.8534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.8534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  3  7  1  0
  1  8  1  0
  6  9  1  0
  5 10  1  0
 11  7  1  0
  7 12  2  0
M  END
>  <MOL_ID>
molbank-2021-M1190-s002

>  <DOI>
10.3390/M1190

$$$$

File : molbank-2021-M1190-s002-mod.mol

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.1106    2.0129    0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0159    1.3205    0.0093 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1386   -0.6845   -0.0125 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3028   -0.0576   -0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3232    1.3326   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2846   -0.7450    0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0761    3.7485    0.0113 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8275    2.1989   -0.0232 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7866   -0.9587   -0.0398 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2861   -2.0928    0.0036 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3359   -0.1365    0.0245 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  3  7  1  0
  1  8  1  0
  6  9  1  0
  5 10  1  0
 11  7  1  0
  7 12  2  0
M  END
>  <MOL_ID>
molbank-2021-M1190-s002-mod

>  <DOI>
10.3390/M1190

$$$$

File : molbank-2021-M1189-s004.mol

 21 22  0  0  0  0  0  0  0  0999 V2000
   -3.2151    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296    1.0313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.4438    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    0.2062    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.2151    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -0.2063    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 11 12  1  0
 13 18  1  0
 16 19  1  0
 19 20  2  0
 19 21  1  0
M  CHG  2  19   1  21  -1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  19  20  21
M  SBL   1  1  20
M  SMT   1 NO2
M  SBV   1 20   -5.8672    6.1990
M  END
>  <MOL_ID>
molbank-2021-M1189-s004

>  <DOI>
10.3390/M1189

$$$$

File : molbank-2021-M1189-s004-mod.mol

 21 22  0  0  0  0  0  0  0  0999 V2000
    2.3940    0.1180   -0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3312    1.4348   -0.0129 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1820    2.0803    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0169    1.3943    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2440   -0.6470   -0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2577   -0.7823    0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3279   -0.2061    0.0241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2176   -2.1294    0.0027 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4095   -2.8657    0.0106 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3709   -4.1632    0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6251   -4.9380    0.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8588   -4.2785    0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0297   -5.0128    0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9824   -6.3949    0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7648   -7.0530    0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5878   -6.3345   -0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9055   -2.9284    0.0351 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7260   -8.5326    0.0012 N   0  3  0  0  0  0  0  0  0  0  0  0
   -5.7644   -9.1691    0.0073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6556   -9.1137   -0.0125 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 11 12  1  0
 13 18  1  0
 16 19  1  0
 19 20  2  0
 19 21  1  0
M  CHG  2  19   1  21  -1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  19  20  21
M  SBL   1  1  20
M  SMT   1 NO2
M  SBV   1 20   -5.8672    6.1990
M  END
>  <MOL_ID>
molbank-2021-M1189-s004-mod

>  <DOI>
10.3390/M1189

$$$$

File : molbank-2021-M1189-s003.mol

 21 22  0  0  0  0  0  0  0  0999 V2000
   -3.3000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    0.7145    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -0.7145    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.2069   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2278   -0.1250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 11 12  1  0
 15 18  1  0
 19 20  2  0
 19 21  1  0
 16 19  1  0
M  CHG  2  19   1  21  -1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  19  20  21
M  SBL   1  1  22
M  SMT   1 NO2
M  SBV   1 22   -7.0210    5.2564
M  END
>  <MOL_ID>
molbank-2021-M1189-s003

>  <DOI>
10.3390/M1189

$$$$

File : molbank-2021-M1189-s003-mod.mol

 21 22  0  0  0  0  0  0  0  0999 V2000
    2.3775    1.3374   -0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3504    0.0195   -0.0207 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2191   -0.6572   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0169    1.3943    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2071    2.0709    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2973    2.1380    0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3516    1.5329    0.0216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2938    3.4857    0.0272 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5053    4.1893    0.0368 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5019    5.4873    0.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7769    6.2278    0.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9901    5.5352    0.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1793    6.2333    0.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1725    7.6191    0.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9717    8.3119    0.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7764    7.6251    0.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3407    8.2976    0.0816 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9730    9.7921    0.0793 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.9187   10.4021    0.0776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0283   10.4002    0.0880 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 11 12  1  0
 15 18  1  0
 19 20  2  0
 19 21  1  0
 16 19  1  0
M  CHG  2  19   1  21  -1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  19  20  21
M  SBL   1  1  22
M  SMT   1 NO2
M  SBV   1 22   -7.0210    5.2564
M  END
>  <MOL_ID>
molbank-2021-M1189-s003-mod

>  <DOI>
10.3390/M1189

$$$$

File : molbank-2021-M1189-s002.mol

 25 27  0  0  0  0  0  0  0  0999 V2000
   -3.6697    1.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9552    1.9041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2408    1.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2408    0.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9552    0.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6697    0.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9552   -0.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6697   -0.9833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2408   -0.9833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5263   -0.5708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8118   -0.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0973   -0.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0112    0.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7959    0.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2084   -0.2932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6564   -0.9063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0288   -0.3795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5137    0.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3341    0.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6697   -0.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1847   -1.2194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3643   -1.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5492   -1.9041    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.1367   -1.1897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3743   -1.9041    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 12  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
M  CHG  2  23   1  25  -1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  23  24  25
M  SBL   1  1  25
M  SMT   1 NO2
M  SBV   1 25   -8.2856    5.2219
M  END
>  <MOL_ID>
molbank-2021-M1189-s002

>  <DOI>
10.3390/M1189

$$$$

File : molbank-2021-M1189-s002-mod.mol

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.4709    4.0328    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6094    3.3686   -0.0142 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6511    2.0511   -0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4890    1.3044   -0.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2571    1.9674    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2608    3.3665    0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0144    1.2101    0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1906    1.8680    0.0178 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2989    1.2079    0.0195 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4580    1.8563    0.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6505    1.1460    0.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0059    1.7178    0.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8637    0.6661    0.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0867   -0.5188    0.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7816   -0.1986    0.0241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6058   -1.8377    0.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5885   -2.2166    0.9590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0839   -3.5004    0.9425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6167   -4.4149    0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6486   -4.0471   -0.9133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1468   -2.7771   -0.9187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1180   -2.3904   -1.9104 N   0  3  0  0  0  0  0  0  0  0  0  0
   -4.6896   -3.2701   -2.7919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6312   -1.1667   -1.9112 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 12  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
M  CHG  2  23   1  25  -1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  23  24  25
M  SBL   1  1  25
M  SMT   1 NO2
M  SBV   1 25   -8.2856    5.2219
M  END
>  <MOL_ID>
molbank-2021-M1189-s002-mod

>  <DOI>
10.3390/M1189

$$$$

File : molbank-2021-M1188-s007.mol

 22 22  0  0  0  0  0  0  0  0999 V2000
    1.4314   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7170    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0025   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7170    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7120    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4265   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7120    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1409    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8554   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5699    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2844   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8554   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9988    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1459    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1409    0.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5699    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2844   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9988    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9988    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2844    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5699    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  2  0
 11 13  1  0
  1 14  1  0
  8 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
M  END
>  <MOL_ID>
molbank-2021-M1188-s007

>  <DOI>
10.3390/M1188

$$$$

File : molbank-2021-M1188-s007-mod.mol

 22 22  0  0  0  0  0  0  0  0999 V2000
   -0.1100    7.3306   -1.3980 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1294    8.0115   -2.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1498    9.5183   -2.5517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1304    7.4115   -3.6150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1694   10.0370   -3.9909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3158   11.5600   -3.9822 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0509    9.6795   -4.6428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4545   12.0451   -5.3576 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6776   12.1564   -5.9128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8050   12.6023   -7.1768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1524   12.6965   -7.7098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6652   11.8544   -5.2726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0969   13.2180   -9.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0901    5.8658   -1.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7362   12.4093   -6.1294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0705    5.3471    0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0501    3.8402    0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1563    3.1654    0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1750    1.7832    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0126    1.0758    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2190    1.7506    0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2377    3.1328    0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  2  0
 11 13  1  0
  1 14  1  0
  8 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
M  END
>  <MOL_ID>
molbank-2021-M1188-s007-mod

>  <DOI>
10.3390/M1188

$$$$

File : molbank-2021-M1188-s006.mol

 21 21  0  0  0  0  0  0  0  0999 V2000
    1.4314   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7170    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0025   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7170    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7120    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4265   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7120    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1409    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8554   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5699    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2844   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8554   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9988    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1459    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5699    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2844   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9988    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9988    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2844    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5699    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  2  0
 11 13  1  0
  1 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
M  END
>  <MOL_ID>
molbank-2021-M1188-s006

>  <DOI>
10.3390/M1188

$$$$

File : molbank-2021-M1188-s006-mod.mol

 21 21  0  0  0  0  0  0  0  0999 V2000
   -0.1100    7.3306   -1.3980 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1294    8.0115   -2.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1498    9.5183   -2.5517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1304    7.4115   -3.6150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1694   10.0370   -3.9909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0644   11.5634   -3.9844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3908    9.6463   -4.6215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0832   12.0601   -5.3625 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0016   13.3837   -5.6029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188   13.8402   -6.8695 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0728   15.2776   -7.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0876   14.1651   -4.6767 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0378   15.6037   -8.5479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0901    5.8658   -1.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0705    5.3471    0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0501    3.8402    0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1563    3.1654    0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1750    1.7832    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0126    1.0758    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2190    1.7506    0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2377    3.1328    0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  2  0
 11 13  1  0
  1 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
M  END
>  <MOL_ID>
molbank-2021-M1188-s006-mod

>  <DOI>
10.3390/M1188

$$$$

File : molbank-2021-M1188-s005.mol

 21 21  0  0  0  0  0  0  0  0999 V2000
    1.4314   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7170    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0025   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7120    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4265   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1409    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8554   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5699    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2844   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8554   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9988    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1459    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5699    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2844   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9988    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9988    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2844    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5699    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0025   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4314   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  2  0
  9 11  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
  3 20  2  0
  1 21  2  0
M  END
>  <MOL_ID>
molbank-2021-M1188-s005

>  <DOI>
10.3390/M1188

$$$$

File : molbank-2021-M1188-s005-mod.mol

 21 21  0  0  0  0  0  0  0  0999 V2000
   -0.1094    7.1701   -1.5840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1287    7.6811   -3.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1492    9.1879   -2.9923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1709    9.9492   -4.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1888   11.4516   -4.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2099   12.1917   -5.2679 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2282   13.5394   -5.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2476   14.2195   -6.4213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2666   15.6689   -6.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2271   14.1404   -4.2035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2869   16.2623   -7.7464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0893    5.8437   -1.3460 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0705    5.3471    0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0501    3.8402    0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1563    3.1654    0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1750    1.7832    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0126    1.0758    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2190    1.7506    0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2377    3.1328    0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1481    9.7853   -1.9428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1120    7.9526   -0.6574 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  2  0
  9 11  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
  3 20  2  0
  1 21  2  0
M  END
>  <MOL_ID>
molbank-2021-M1188-s005-mod

>  <DOI>
10.3390/M1188

$$$$

File : molbank-2021-M1188-s004.mol

 22 22  0  0  0  0  0  0  0  0999 V2000
    1.4314   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7170    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0025   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7170    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7120    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4265   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7120    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1409    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8554   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5699    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2843   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8554   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9988    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1459    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1409    0.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5699    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2844   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9988    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9988    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2844    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5699    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  3  5  1  0
  5  6  1  0
  5  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  2  0
 11 13  1  0
  1 14  1  0
  8 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
M  END
>  <MOL_ID>
molbank-2021-M1188-s004

>  <DOI>
10.3390/M1188

$$$$

File : molbank-2021-M1188-s004-mod.mol

 22 22  0  0  0  0  0  0  0  0999 V2000
   -0.1100    7.3306   -1.3980 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1294    8.0115   -2.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1498    9.5183   -2.5517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1304    7.4115   -3.6150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1691   10.0292   -3.9693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1917   11.5124   -4.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1666    9.2502   -4.8920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2075   11.7489   -5.6812 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3818   11.8418   -6.3360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3964   12.0591   -7.6646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6971   12.1479   -8.3038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4274   11.7294   -5.7272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5130   12.3955   -9.8024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0901    5.8658   -1.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0532   11.8844   -6.4151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0705    5.3471    0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0501    3.8402    0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1563    3.1654    0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1750    1.7832    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0126    1.0758    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2190    1.7506    0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2377    3.1328    0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  3  5  1  0
  5  6  1  0
  5  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  2  0
 11 13  1  0
  1 14  1  0
  8 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
M  END
>  <MOL_ID>
molbank-2021-M1188-s004-mod

>  <DOI>
10.3390/M1188

$$$$

File : molbank-2021-M1188-s003.mol

 21 21  0  0  0  0  0  0  0  0999 V2000
    1.4314   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7170    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0025   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7170    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7120    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4265   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7120    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1409    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8554   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5699    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2844   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8554   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9988    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1459    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5699    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2843   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9988    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9988    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2843    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5699    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  3  5  1  0
  5  6  1  0
  5  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  2  0
 11 13  1  0
  1 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
M  END
>  <MOL_ID>
molbank-2021-M1188-s003

>  <DOI>
10.3390/M1188

$$$$

File : molbank-2021-M1188-s003-mod.mol

 21 21  0  0  0  0  0  0  0  0999 V2000
   -0.1100    7.3306   -1.3980 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1294    8.0115   -2.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1498    9.5183   -2.5517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1304    7.4115   -3.6150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1691   10.0292   -3.9693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1917   11.5124   -4.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1666    9.2502   -4.8920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2075   11.7489   -5.6812 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2288   13.0094   -6.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2434   13.2268   -7.4862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2660   14.6098   -7.9277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2349   13.9498   -5.3880 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2800   14.6569   -9.4569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0901    5.8658   -1.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0705    5.3471    0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0501    3.8402    0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1563    3.1654    0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1750    1.7832    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0126    1.0758    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2190    1.7506    0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2377    3.1328    0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  3  5  1  0
  5  6  1  0
  5  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  2  0
 11 13  1  0
  1 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
M  END
>  <MOL_ID>
molbank-2021-M1188-s003-mod

>  <DOI>
10.3390/M1188

$$$$

File : molbank-2021-M1187-s002.mol

 28 31  0  0  0  0  0  0  0  0999 V2000
   -0.9596   -0.3854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6741    0.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3885   -0.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1030    0.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1893    0.8476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9962    1.0191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4087    0.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2157    0.1331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4706   -0.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9186   -1.2646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1116   -1.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8567   -0.3085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2451    0.8521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2451    0.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4693   -0.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1838    0.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1838    0.8521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8983    1.2646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6128    0.8521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3272    1.2646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0417    0.8521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7562    1.2646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4706    0.8521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0417    0.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3272   -0.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6128    0.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8983   -0.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4693   -1.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  4 12  1  0
  7 12  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  2  0
 24 25  1  0
 25 26  2  0
 19 26  1  0
 26 27  1  0
 16 27  2  0
  1 14  1  0
 15 28  1  0
M  END
>  <MOL_ID>
molbank-2021-M1187-s002

>  <DOI>
10.3390/M1187

$$$$

File : molbank-2021-M1187-s002-mod.mol

 28 31  0  0  0  0  0  0  0  0999 V2000
    3.6660   -0.6262    1.4101 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7514   -1.4744    2.6015 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0735   -2.2443    2.5858 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1613   -3.1168    3.8114 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7705   -2.8103    4.9677 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6404   -3.8460    5.8524 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9347   -4.8743    5.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5326   -6.1307    5.7094 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8181   -6.9549    4.8675 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4944   -6.5443    3.5818 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8790   -5.3137    3.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6036   -4.4626    3.9647 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6754    0.1425    2.0170 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5810    0.1479    1.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4932    1.0204   -0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909    1.7787    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0126    1.0758    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2059    1.7299    0.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286    3.1355    0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4407    3.8442    0.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4243    5.2101    0.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5980    5.8948    0.0659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5167    7.3214    0.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2157    5.9129    0.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0249    5.2557    0.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0043    3.8504    0.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079    3.1396    0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5595    0.1464   -1.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  4 12  1  0
  7 12  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  2  0
 24 25  1  0
 25 26  2  0
 19 26  1  0
 26 27  1  0
 16 27  2  0
  1 14  1  0
 15 28  1  0
M  END
>  <MOL_ID>
molbank-2021-M1187-s002-mod

>  <DOI>
10.3390/M1187

$$$$

File : molbank-2021-M1186-s003.mol

 54 57  0  0  0  0  0  0  0  0999 V2000
   -1.0073   -0.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2904    0.2197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4266   -0.1943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0073   -1.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0073    0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1435    0.2197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7242    1.0475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7242    1.8753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5116    2.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9982    1.4614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5116    0.7917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5987   -1.0041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4219   -1.0906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7587   -0.3343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7242   -1.4360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7242   -2.2638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5116   -1.1802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9982   -1.8499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5116   -2.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8351   -0.1943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6601    1.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4851    1.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8976    1.9490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4851    2.6635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6601    2.6635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2476    1.9490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8976    3.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2476    0.5202    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9621    0.1077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5331    0.9327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875    1.0508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8184    1.6478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1893    1.2452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4218    2.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5285   -0.1515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7647    0.6390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0949   -0.7513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8976   -0.5607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0073    2.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0073    3.1142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2929    1.8768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4216    2.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7381    2.8892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5408    3.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1717    3.4891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4079    4.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1266   -2.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3248   -2.6964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3591   -3.6824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7898   -4.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7381   -3.2778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1717   -3.8776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5408   -3.4684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7771   -4.2588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 28 29  2  0
 28 30  2  0
 25 26  2  0
 24 25  1  0
 24 27  1  0
 23 24  2  0
 22 23  1  0
 21 22  2  0
 21 26  1  0
 21 28  1  0
 20 28  1  0
  1 20  1  0
 33 34  1  0
 31 32  2  0
 31 33  1  0
  6 31  1  0
 37 38  1  0
 35 36  2  0
 35 37  1  0
 14 35  1  0
 41 42  1  0
 39 40  2  0
 39 41  1  0
  8 39  1  0
 45 46  1  0
 43 44  2  0
 43 45  1  0
  9 43  1  0
 49 50  1  0
 47 48  2  0
 47 49  1  0
 16 47  1  0
 53 54  1  0
 51 52  2  0
 51 53  1  0
 19 51  1  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  1  5  1  0
  3  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  7  1  0
  3 12  1  0
 12 13  2  0
 13 14  1  0
 14  6  2  0
  4 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 16  2  0
M  END
>  <MOL_ID>
molbank-2021-M1186-s003

>  <DOI>
10.3390/M1186

$$$$

File : molbank-2021-M1186-s003-mod.mol

 54 57  0  0  0  0  0  0  0  0999 V2000
   -1.0026   -0.2727    2.8011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7229   -0.0561    1.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1466    0.1846    1.7167 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0127   -1.7624    3.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7181    0.5136    3.9014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8110    1.3517    1.4823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5922   -0.3877    4.6562 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2116   -1.1822    5.6966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3673   -1.8515    6.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3402   -1.4171    5.2761 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8504   -0.5600    4.4538 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9835   -0.6708    2.1874 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1583   -0.1615    2.2936 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1288    1.1107    1.8649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2852   -2.3539    2.7293 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5107   -3.0097    1.5556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3783   -2.3478    3.4066 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3223   -2.9439    2.7708 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8501   -3.3911    1.5960 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3818    0.1933    2.6892 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2014    2.5658    4.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0546    2.5663    5.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6616    3.1570    6.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5842    3.7479    6.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4372    3.7478    5.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0424    3.1610    4.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0127    4.3919    7.7383 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7024    1.8128    2.5602 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1669    2.3151    1.5546 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1165    1.9382    2.4986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2530    2.6041    0.9380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8825    3.6392    1.0282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0450    2.6000    0.3407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5421    3.8752   -0.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2611    2.0595    1.8095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1126    3.1533    1.3030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4575    1.7108    2.3209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5238    2.6923    2.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8621   -1.3063    6.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6488   -2.1283    7.1481 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1342   -0.5078    5.8481 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4076   -0.6114    6.5380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4961   -2.8359    7.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5244   -3.1366    7.8523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6913   -3.3996    7.4505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7436   -4.3577    8.5402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5416   -3.2628    0.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9099   -3.7786   -0.5638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2477   -2.9217    0.6328 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6701   -3.3012   -0.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5970   -4.1352    0.5599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0667   -4.3968   -0.5010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8660   -4.5230    0.7922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5382   -5.2497   -0.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
 28 29  2  0
 28 30  2  0
 25 26  2  0
 24 25  1  0
 24 27  1  0
 23 24  2  0
 22 23  1  0
 21 22  2  0
 21 26  1  0
 21 28  1  0
 20 28  1  0
  1 20  1  0
 33 34  1  0
 31 32  2  0
 31 33  1  0
  6 31  1  0
 37 38  1  0
 35 36  2  0
 35 37  1  0
 14 35  1  0
 41 42  1  0
 39 40  2  0
 39 41  1  0
  8 39  1  0
 45 46  1  0
 43 44  2  0
 43 45  1  0
  9 43  1  0
 49 50  1  0
 47 48  2  0
 47 49  1  0
 16 47  1  0
 53 54  1  0
 51 52  2  0
 51 53  1  0
 19 51  1  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  1  5  1  0
  3  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  7  1  0
  3 12  1  0
 12 13  2  0
 13 14  1  0
 14  6  2  0
  4 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 16  2  0
M  END
>  <MOL_ID>
molbank-2021-M1186-s003-mod

>  <DOI>
10.3390/M1186

$$$$

File : molbank-2021-M1186-s002.mol

 24 24  0  0  0  0  0  0  0  0999 V2000
    0.0138   -1.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7307   -0.7513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0138   -1.9931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0138   -0.3374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4477   -1.1653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1621   -0.7528    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.8766   -0.3403    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   -0.7032    0.0765    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4177   -0.3360    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.1321   -0.7485    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   -0.8141   -1.1653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6391    0.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4641    0.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8766    0.9781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4641    1.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6391    1.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2266    0.9781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8766    2.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2266   -0.4508    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9411   -0.8633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5121   -0.0383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7307   -2.4071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4452   -1.9946    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.1596   -1.5821    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
  6  7  2  0
  5  6  2  0
  2  5  1  0
  9 10  2  0
  8  9  2  0
  4  8  1  0
 19 20  2  0
 19 21  2  0
 16 17  2  0
 15 16  1  0
 15 18  1  0
 14 15  2  0
 13 14  1  0
 12 13  2  0
 12 17  1  0
 12 19  1  0
 11 19  1  0
  1 11  1  0
 23 24  2  0
 22 23  2  0
  3 22  1  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
M  CHG  6   6   1   7  -1   9   1  10  -1  23   1  24  -1
M  END
>  <MOL_ID>
molbank-2021-M1186-s002

>  <DOI>
10.3390/M1186

$$$$

File : molbank-2021-M1186-s002-mod.mol

 24 24  0  0  0  0  0  0  0  0999 V2000
   -1.8593    1.3084    1.6946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7581    1.4127    0.4608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5945   -0.1652    2.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5528    1.9684    2.8880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9885    2.8239    0.1423 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6702    3.2343   -0.8545 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.3520    3.6447   -1.8514 N   0  5  0  0  0  0  0  0  0  0  0  0
   -2.8064    3.3794    2.5864 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8591    3.7735    2.5852 N   0  3  0  0  0  0  0  0  0  0  0  0
   -4.9117    4.1675    2.5840 N   0  5  0  0  0  0  0  0  0  0  0  0
   -0.5882    1.9876    1.4316 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0775    0.9020   -1.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0507    1.8836   -2.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5746    1.6288   -3.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1254    0.3924   -3.5524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1527   -0.5891   -2.5793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6236   -0.3362   -1.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6967    0.1146   -4.9190 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5909    1.2266    0.5524 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7957   -0.0384    1.1663 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6301    2.1779    0.3669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6972   -0.2643    3.1634 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0349   -0.7971    4.0938 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.3725   -1.3298    5.0241 N   0  5  0  0  0  0  0  0  0  0  0  0
  6  7  2  0
  5  6  2  0
  2  5  1  0
  9 10  2  0
  8  9  2  0
  4  8  1  0
 19 20  2  0
 19 21  2  0
 16 17  2  0
 15 16  1  0
 15 18  1  0
 14 15  2  0
 13 14  1  0
 12 13  2  0
 12 17  1  0
 12 19  1  0
 11 19  1  0
  1 11  1  0
 23 24  2  0
 22 23  2  0
  3 22  1  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
M  CHG  6   6   1   7  -1   9   1  10  -1  23   1  24  -1
M  END
>  <MOL_ID>
molbank-2021-M1186-s002-mod

>  <DOI>
10.3390/M1186

$$$$

File : molbank-2021-M1184-s002.mol

 20 21  0  0  0  0  0  0  0  0999 V2000
   -2.8579    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.6500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  2 12  1  0
 10 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 10  1  0
 17 18  1  0
 15 19  1  0
 19 20  1  0
M  END
>  <MOL_ID>
molbank-2021-M1184-s002

>  <DOI>
10.3390/M1184

$$$$

File : molbank-2021-M1184-s002-mod.mol

 20 21  0  0  0  0  0  0  0  0999 V2000
    4.8573    4.1533   -0.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0646    3.4734   -0.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0873    2.0880   -0.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9073    1.3760   -0.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6844    2.0556   -0.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6692    3.4547   -0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3030   -0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2423    1.9622    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0144    1.2136    0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3021    1.9339    0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5560    4.3618   -0.0476 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3238    3.3317    0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5271    3.9999    0.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7218    3.2878    0.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7080    1.8989    0.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5069    1.2195    0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4931   -0.1313    0.0013 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9051    3.9523    0.0456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0942    3.1598    0.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  2 12  1  0
 10 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 10  1  0
 17 18  1  0
 15 19  1  0
 19 20  1  0
M  END
>  <MOL_ID>
molbank-2021-M1184-s002-mod

>  <DOI>
10.3390/M1184

$$$$

File : molbank-2021-M1183-s002.mol

 26 29  0  0  0  0  0  0  0  0999 V2000
   -0.7145   -1.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.8813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.2938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.8813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.6438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4277   -2.2931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4277   -2.2931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1422   -1.8806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8566   -2.2931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8566   -3.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1422   -3.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4277   -3.1181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4277   -3.1181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1422   -3.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8566   -3.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8566   -2.2931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1422   -1.8806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6674    0.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    1.4493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.4493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674    0.6647    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8957    2.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5613    2.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0446    3.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  2  7  1  0
  4  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  7  1  0
  8 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18  8  1  0
  6 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 19  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
M  END
>  <MOL_ID>
molbank-2021-M1183-s002

>  <DOI>
10.3390/M1183

$$$$

File : molbank-2021-M1183-s002-mod.mol

 26 29  0  0  0  0  0  0  0  0999 V2000
    0.0144    6.4490    0.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5259    7.7420    0.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8348    7.9549    0.0261 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7065    6.9555    0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2749    5.6337    0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9012    5.3663    0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4044    8.8980    0.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1606    7.2515    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1049   10.1942    0.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7754   11.2629    0.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1373   10.9988    0.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5735    9.6861    0.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7142    8.6880    0.0629 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0348    6.2539   -0.0137 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3334    6.4738   -0.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8355    7.7626   -0.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9558    8.8353   -0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5959    8.5745   -0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4000    3.9766    0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9000    3.6176    0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1222    2.2570    0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0184    1.5028    0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4061    2.5340    0.0022 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0042   -0.5063   -1.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0166   -2.0361   -1.4516 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  2  7  1  0
  4  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  7  1  0
  8 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18  8  1  0
  6 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 19  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
M  END
>  <MOL_ID>
molbank-2021-M1183-s002-mod

>  <DOI>
10.3390/M1183

$$$$

File : molbank-2021-M1182-s002.mol

 33 38  0  0  0  0  0  0  0  0999 V2000
   -0.3395    2.8969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0251    2.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0258    1.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3388    1.3123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3468    1.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3467    2.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1642    1.3139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1676    0.2506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8513   -0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8487   -0.9356    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5361    0.2465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2163   -0.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2141   -0.9328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5287   -1.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3388   -0.3729    0.0000 Ru  0  0  0  0  0  0  0  0  0  0  0  0
   -3.2156    0.8179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5300    1.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8438    0.8182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8437    0.2249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5294   -0.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2163    0.2255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5307   -0.6627    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7763   -1.1285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7746   -1.7199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0896   -2.0134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4570   -2.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4548   -2.6050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7747   -2.8969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0870   -2.6019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3388   -1.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8318   -0.9598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3388   -2.3272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3737   -1.2727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 10 14  1  0
 14 13  2  0
  4 15  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 16 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 25 29  1  0
 29 28  2  0
 15  8  1  0
 15 30  1  0
 15 19  1  0
 23 15  1  0
 15 31  1  0
 30 32  3  0
 31 33  3  0
M  END
>  <MOL_ID>
molbank-2021-M1182-s002

>  <DOI>
10.3390/M1182

$$$$

File : molbank-2021-M1182-s002-mod.mol

 33 38  0  0  0  0  0  0  0  0999 V2000
   -0.1256    0.6713    0.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1159   -0.7523   -0.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3724   -1.2178   -0.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3058   -0.4650    0.2239 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2403    0.9315    0.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9354    1.5058    0.3140 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3471    1.5044   -0.1345 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3471    1.0245   -0.4540 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4399    1.3094    0.3713 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2923    1.2802    1.6812 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6634    1.6127   -0.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7402    1.8931    0.6311 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5452    1.8577    2.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2943    1.5413    2.4980 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0536   -1.0298   -0.8275 Ru  0  0  0  0  0  0  0  0  0  0  0  0
    7.0345   -2.8612    2.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4398   -1.5534    2.3058 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2716   -1.2173    1.7324 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7275   -1.9564    0.9515 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2434   -3.1979    0.5006 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4255   -3.6758    1.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5398   -3.6722   -0.4686 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6071   -3.1028   -0.9157 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4307   -3.5058   -2.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1393   -2.9345   -3.1974 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5197   -4.5022   -2.5396 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3528   -4.8946   -3.8587 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1118   -4.2671   -4.8350 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0068   -3.2823   -4.4627 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6870   -1.2481   -1.6128 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2477   -0.6954   -2.4339 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5849   -1.3681   -2.0446 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8053   -0.5118   -3.3157 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 10 14  1  0
 14 13  2  0
  4 15  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 16 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 25 29  1  0
 29 28  2  0
 15  8  1  0
 15 30  1  0
 15 19  1  0
 23 15  1  0
 15 31  1  0
 30 32  3  0
 31 33  3  0
M  END
>  <MOL_ID>
molbank-2021-M1182-s002-mod

>  <DOI>
10.3390/M1182

$$$$

File : molbank-2021-M1181-s002.mol

 27 30  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.3810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.1435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.6815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8109    1.1664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    1.9511    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    1.9511    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4760    1.1664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2460    2.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.3810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.6185    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.6815    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.4314    1.0926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8554    1.0926    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
 25 26  2  0
 25 27  1  0
 19 25  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  1 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 12  2  0
 15 17  1  0
 11 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 22 24  1  0
M  CHG  2  25   1  27  -1
M  END
>  <MOL_ID>
molbank-2021-M1181-s002

>  <DOI>
10.3390/M1181

$$$$

File : molbank-2021-M1181-s002-mod.mol

 27 30  0  0  0  0  0  0  0  0999 V2000
    1.5055    2.0174    0.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4217    3.3451    0.0689 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2743    3.9823    0.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9314    3.2638    0.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8806    1.8455    0.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3751    1.2234    0.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1786    3.9101    0.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3253    3.1750    0.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2913    1.7841    0.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0851    1.1066    0.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7613    1.4142    0.0773 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0565   -0.3755    0.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4055   -1.2037   -0.8179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6056   -2.4466   -0.4684 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3937   -2.4629    0.6886 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6611   -1.1876    1.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8499   -3.6596    1.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9073    2.1940   -0.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1486    1.5797   -0.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2804    2.3666   -0.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1329    3.7464   -0.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8688    4.2906   -0.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8065    3.5146   -0.0309 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6762    6.0157   -0.1196 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.2575    0.1034   -0.1725 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.3542   -0.4264   -0.1730 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2503   -0.5815   -0.1769 O   0  5  0  0  0  0  0  0  0  0  0  0
 25 26  2  0
 25 27  1  0
 19 25  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  1 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 12  2  0
 15 17  1  0
 11 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 22 24  1  0
M  CHG  2  25   1  27  -1
M  END
>  <MOL_ID>
molbank-2021-M1181-s002-mod

>  <DOI>
10.3390/M1181

$$$$

File : molbank-2021-M1180-s002.mol

 12 12  0  0  0  0  0  0  0  0999 V2000
   -2.1434    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  5  8  1  0
  8  9  1  0
  8 10  2  0
  9 11  1  0
 11 12  1  0
M  END
>  <MOL_ID>
molbank-2021-M1180-s002

>  <DOI>
10.3390/M1180

$$$$

File : molbank-2021-M1180-s002-mod.mol

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.1643    2.0962    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0167    1.3814    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2007   -0.6830   -0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4041    0.0278   -0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3806    1.4295   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5418    2.1305   -0.0207 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6903   -0.6921   -0.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7082   -2.0394   -0.0438 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7343   -0.0705   -0.0430 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0106   -2.6813   -0.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8303   -4.2006   -0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  5  8  1  0
  8  9  1  0
  8 10  2  0
  9 11  1  0
 11 12  1  0
M  END
>  <MOL_ID>
molbank-2021-M1180-s002-mod

>  <DOI>
10.3390/M1180

$$$$

File : molbank-2021-M1179-s003.mol

 69 71  0  0  0  0  0  0  0  0999 V2000
   15.6789   10.4543    7.8400 Cu     0
   15.7093   12.2221    8.7863 N      0
   14.9644   11.6286   13.7937 O      0
   16.9351   11.0259   14.5816 O      0
   13.9359   10.8583    7.1242 O      0
   12.1528   10.9923    5.2254 O      0
   16.1530   11.5069   13.6510 C      0
   16.8791   11.9374   12.4044 C      0
   16.0656   11.6837   11.1524 C      0
   16.5855   12.4410    9.9537 C      0
   15.0070   13.2248    8.4037 C      0
   14.0459   13.2454    7.3280 C      0
   13.5640   12.0740    6.7502 C      0
   12.5758   12.1841    5.7350 C      0
   12.1317   13.4428    5.3547 C      0
   12.6288   14.5844    5.9341 C      0
   13.5595   14.4980    6.9141 C      0
   11.1691   11.0299    4.1897 C      0
   17.0493   12.8866   12.4734 H      0
   17.7075   11.4634   12.3519 H      0
   16.0832   10.7372   10.9635 H      0
   15.1612   11.9624   11.3092 H      0
   16.6047   13.3912   10.1653 H      0
   17.4767   12.1492    9.7318 H      0
   15.1103   14.0338    8.8584 H      0
   11.4856   13.4790    4.6962 H      0
   12.3226   15.4235    5.6519 H      0
   13.8694   15.2744    7.3124 H      0
   10.3685   11.4509    4.5221 H      0
   11.5094   11.5094    3.4198 H      0
   10.9706   10.1406    3.9278 H      0
   16.4652   10.7275   15.2159 H      0
   15.6485    8.6864    6.8937 N      0
   16.3934    9.2799    1.8863 O      0
   14.4227    9.8826    1.0984 O      0
   17.4219   10.0502    8.5558 O      0
   19.2050    9.9162   10.4546 O      0
   15.2049    9.4016    2.0290 C      0
   14.4788    8.9711    3.2756 C      0
   15.2922    9.2248    4.5276 C      0
   14.7723    8.4675    5.7263 C      0
   16.3508    7.6837    7.2763 C      0
   17.3120    7.6631    8.3519 C      0
   17.7938    8.8345    8.9298 C      0
   18.7820    8.7244    9.9450 C      0
   19.2261    7.4657   10.3253 C      0
   18.7291    6.3241    9.7459 C      0
   17.7983    6.4105    8.7659 C      0
   20.1887    9.8786   11.4903 C      0
   14.3086    8.0219    3.2066 H      0
   13.6504    9.4451    3.3281 H      0
   15.2747   10.1713    4.7165 H      0
   16.1966    8.9461    4.3708 H      0
   14.7531    7.5173    5.5147 H      0
   13.8811    8.7593    5.9482 H      0
   16.2475    6.8747    6.8216 H      0
   19.8722    7.4295   10.9838 H      0
   19.0352    5.4850   10.0281 H      0
   17.4884    5.6341    8.3676 H      0
   20.9894    9.4576   11.1579 H      0
   19.8485    9.3991   12.2602 H      0
   20.3872   10.7679   11.7522 H      0
   14.8926   10.1810    0.4641 H      0
   17.7755   10.4543    0.0000 Cu     0
   13.5823   10.4543   15.6800 Cu     0
   17.0610   11.6286    5.9537 O      0
   14.2968    9.2799    9.7263 O      0
   10.7947    6.2865    1.4661 O      0
   11.8577    6.2865    2.4539 O      0
  1  2  1
  1  5  1
  1 33  1
  1 36  1
  1 66  1
  1 67  1
  2 10  1
  2 11  1
  3  7  1
  3 65  1
  4  7  1
  4 32  1
  5 13  1
  6 14  1
  6 18  1
  7  8  1
  8  9  1
  8 19  1
  8 20  1
  9 10  1
  9 21  1
  9 22  1
 10 23  1
 10 24  1
 11 12  1
 11 25  1
 12 13  1
 12 17  1
 13 14  1
 14 15  1
 15 16  1
 15 26  1
 16 17  1
 16 27  1
 17 28  1
 18 29  1
 18 30  1
 18 31  1
 33 41  1
 33 42  1
 34 38  1
 34 64  1
 35 38  1
 35 63  1
 36 44  1
 37 45  1
 37 49  1
 38 39  1
 39 40  1
 39 50  1
 39 51  1
 40 41  1
 40 52  1
 40 53  1
 41 54  1
 41 55  1
 42 43  1
 42 56  1
 43 44  1
 43 48  1
 44 45  1
 45 46  1
 46 47  1
 46 57  1
 47 48  1
 47 58  1
 48 59  1
 49 60  1
 49 61  1
 49 62  1
 68 69  1
M  END
>  <MOL_ID>
molbank-2021-M1179-s003

>  <DOI>
10.3390/M1179

$$$$

File : molbank-2021-M1179-s003-mod.mol

 69 71  0  0  0  0  0  0  0  0999 V2000
    0.0436    0.0259   -0.0333 Cu     0
    1.5965    0.0788    0.2329 N      0
    6.5692   -3.5017   -0.4195 O      0
    6.3338   -1.3850   -1.3733 O      0
   -0.1997    1.4961    0.0427 O      0
    0.2013    4.3183    0.4713 O      0
    5.9447   -2.2236   -0.2836 C      0
    4.4244   -2.3956   -0.2900 C      0
    3.7573   -1.0454   -0.0200 C      0
    2.2370   -1.2174   -0.0263 C      0
    2.0045    0.6431    1.5086 C      0
    1.4856    2.0729    1.6526 C      0
   -0.0128    2.0727    1.3269 C      0
   -0.5327    3.5062    1.3904 C      0
   -0.3418    4.0431    2.8119 C      0
    1.1395    4.0040    3.1907 C      0
    1.6708    2.5719    3.0855 C      0
   -0.5471    5.4115   -0.0644 C      0
    4.1052   -2.7705   -1.2624 H      0
    4.1358   -3.1050    0.4856 H      0
    4.0764   -0.6704    0.9525 H      0
    4.0459   -0.3359   -0.7955 H      0
    1.9483   -1.9268    0.7492 H      0
    1.9178   -1.5923   -0.9988 H      0
    1.6101    0.0363    2.3296 H      0
   -0.6995    5.0725    2.8616 H      0
    1.7029    4.6513    2.5182 H      0
    1.1166    1.9254    3.7664 H      0
    0.0800    5.9785   -0.7524 H      0
   -1.4177    5.0292   -0.5973 H      0
   -0.8743    6.0605    0.7479 H      0
    6.0894   -1.7310   -2.2426 H      0
   -1.5283   -0.1023   -0.2333 N      0
   -6.5920    3.2125    0.9269 O      0
   -6.3737    1.7160   -0.8503 O      0
    0.2463   -1.4629   -0.1024 O      0
    1.9867   -3.4789   -1.1396 O      0
   -5.9385    2.0246    0.4754 C      0
   -4.4242    2.2436    0.4770 C      0
   -3.7193    0.9351    0.1138 C      0
   -2.2051    1.1540    0.1154 C      0
   -1.8917   -0.5430   -1.5860 C      0
   -1.3930   -1.9761   -1.7762 C      0
    0.0973   -2.0020   -1.4112 C      0
    0.6048   -3.4378   -1.4994 C      0
    0.4361   -3.9330   -2.9401 C      0
   -1.0375   -3.8732   -3.3446 C      0
   -1.5580   -2.4372   -3.2210 C      0
    2.3947   -4.7099   -0.5397 C      0
   -4.1671    3.0099   -0.2543 H      0
   -4.1047    2.5655    1.4681 H      0
   -3.9764    0.1688    0.8451 H      0
   -4.0389    0.6132   -0.8774 H      0
   -1.8855    1.4759    1.1065 H      0
   -1.9480    1.9203   -0.6159 H      0
   -2.9749   -0.5164   -1.7009 H      0
    1.0206   -3.3021   -3.6109 H      0
   -1.1429   -4.2085   -4.3769 H      0
   -2.6121   -2.4069   -3.4953 H      0
    3.4560   -4.6611   -0.2959 H      0
    1.8201   -4.8783    0.3711 H      0
    2.2193   -5.5295   -1.2366 H      0
   -6.1850    2.4092   -1.4976 H      0
   -7.8926    2.9632    1.6313 Cu     0
    7.9083   -3.6006    0.2492 Cu     0
    0.2514    0.1231   -1.5144 O      0
   -0.1753   -0.0833    1.4485 O      0
   12.9083   12.5293    8.7744 O      0
   12.9282   11.0605    8.7664 O      0
  1  2  1
  1  5  1
  1 33  1
  1 36  1
  1 66  1
  1 67  1
  2 10  1
  2 11  1
  3  7  1
  3 65  1
  4  7  1
  4 32  1
  5 13  1
  6 14  1
  6 18  1
  7  8  1
  8  9  1
  8 19  1
  8 20  1
  9 10  1
  9 21  1
  9 22  1
 10 23  1
 10 24  1
 11 12  1
 11 25  1
 12 13  1
 12 17  1
 13 14  1
 14 15  1
 15 16  1
 15 26  1
 16 17  1
 16 27  1
 17 28  1
 18 29  1
 18 30  1
 18 31  1
 33 41  1
 33 42  1
 34 38  1
 34 64  1
 35 38  1
 35 63  1
 36 44  1
 37 45  1
 37 49  1
 38 39  1
 39 40  1
 39 50  1
 39 51  1
 40 41  1
 40 52  1
 40 53  1
 41 54  1
 41 55  1
 42 43  1
 42 56  1
 43 44  1
 43 48  1
 44 45  1
 45 46  1
 46 47  1
 46 57  1
 47 48  1
 47 58  1
 48 59  1
 49 60  1
 49 61  1
 49 62  1
 68 69  1
M  END
>  <MOL_ID>
molbank-2021-M1179-s003-mod

>  <DOI>
10.3390/M1179

$$$$

File : molbank-2021-M1179-s002.mol

 17 17  0  0  0  0  0  0  0  0999 V2000
   -3.2151   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5007   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5007    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.0312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5007    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2148    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  0
  6 16  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  5  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
M  END
>  <MOL_ID>
molbank-2021-M1179-s002

>  <DOI>
10.3390/M1179

$$$$

File : molbank-2021-M1179-s002-mod.mol

 17 17  0  0  0  0  0  0  0  0999 V2000
   -2.0345    4.0377    5.6122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6878    4.3025    5.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0392    3.8597    4.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7411    3.1399    3.3254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1045    2.8775    3.5079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7437    3.3258    4.6587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0512    2.6645    2.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7978    2.1842    2.5682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7044    1.9982    1.2158 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0187    1.5258    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7182   -0.4975   -1.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7386   -2.0043   -1.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3193   -2.6621   -2.2809 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2324   -2.6204   -0.3573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0662    3.0696    4.8458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6592    3.5643    6.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  0
  6 16  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  5  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
M  END
>  <MOL_ID>
molbank-2021-M1179-s002-mod

>  <DOI>
10.3390/M1179

$$$$

File : molbank-2021-M1178-s002.mol

 20 20  0  0  0  0  0  0  0  0999 V2000
   -1.2607   -0.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9352   -0.7929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6917   -1.5812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8668   -1.5933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6004   -0.8125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3917   -2.2677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5462    0.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1042   -2.2957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1682   -0.3178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5462    0.9197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9651   -0.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0066    0.7196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3138    1.1676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1383   -0.9109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7891   -0.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7409    1.0957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5167    2.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7824    1.9196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5167   -1.5812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6732    0.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11 15  1  6
 17 18  1  0
 16 18  1  0
 12 16  1  0
  3 19  1  6
  1 20  1  6
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  4  6  2  0
  1  7  1  1
  3  8  1  1
  7  9  1  0
  7 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 11 14  1  1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  1  15
M  SBL   1  1   1
M  SMT   1 Me
M  SBV   1   1   -0.8240    0.0415
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  3  16  17  18
M  SBL   2  1   4
M  SMT   2 OEt
M  SBV   2   4   -0.7343   -0.3760
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  1  19
M  SBL   3  1   5
M  SMT   3 ^Me
M  SBV   3   5    0.8250    0.0000
M  STY  1   4 SUP
M  SLB  1   4   4
M  SAL   4  1  20
M  SBL   4  1   6
M  SMT   4 ^Me
M  SBV   4   6    0.4125   -0.7145
M  END
>  <MOL_ID>
molbank-2021-M1178-s002

>  <DOI>
10.3390/M1178

$$$$

File : molbank-2021-M1178-s002-mod.mol

 20 20  0  0  0  0  0  0  0  0999 V2000
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0174    1.4309    0.0099 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3594    1.8470   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1395    0.6115    0.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3934   -0.4314   -0.0161 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1993    0.5698    0.9857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7052   -0.5171   -1.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6514    2.1672   -1.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8955   -1.8358   -1.3889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1011    0.2586   -2.0634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5843   -2.2582   -2.5954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3436   -3.5306   -2.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3079   -4.0303   -1.2215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2804   -1.4798   -2.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5619   -2.5039   -3.7068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0595   -4.1090   -3.2981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5195   -5.8405   -4.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7654   -5.3326   -2.9623 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5830    2.9756    1.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6883   -0.5383    1.2585 C   0  0  0  0  0  0  0  0  0  0  0  0
 11 15  1  0
 17 18  1  0
 16 18  1  0
 12 16  1  0
  3 19  1  0
  1 20  1  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  4  6  2  0
  1  7  1  0
  3  8  1  0
  7  9  1  0
  7 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 11 14  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  1  15
M  SBL   1  1   1
M  SMT   1 Me
M  SBV   1   1   -0.8240    0.0415
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  3  16  17  18
M  SBL   2  1   4
M  SMT   2 OEt
M  SBV   2   4   -0.7343   -0.3760
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  1  19
M  SBL   3  1   5
M  SMT   3 ^Me
M  SBV   3   5    0.8250    0.0000
M  STY  1   4 SUP
M  SLB  1   4   4
M  SAL   4  1  20
M  SBL   4  1   6
M  SMT   4 ^Me
M  SBV   4   6    0.4125   -0.7145
M  END
>  <MOL_ID>
molbank-2021-M1178-s002-mod

>  <DOI>
10.3390/M1178

$$$$

File : molbank-2021-M1177-s002.mol

 29 32  0  0  0  0  0  0  0  0  1 V2000
   19.8285   -6.2758    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1143   -5.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4001   -6.2758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6858   -5.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5996   -5.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7929   -4.8717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3805   -5.5859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5738   -5.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3189   -6.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8708   -7.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6775   -6.9832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9324   -6.1988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2570   -7.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2570   -6.2758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9713   -5.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9713   -5.0386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6855   -4.6263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3998   -5.0386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1140   -4.6263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1140   -3.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8283   -3.3892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5425   -3.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5425   -4.6263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8283   -5.0386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3998   -5.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1140   -6.2758    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.6855   -6.2758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5428   -5.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5428   -5.0386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  4 12  1  0  0  0  0
  7 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 19 24  2  0  0  0  0
 18 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 15 27  2  0  0  0  0
 14 28  1  0  0  0  0
 28 29  2  0  0  0  0
  1 28  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2021-M1177-s002

>  <DOI>
10.3390/M1177

$$$$

File : molbank-2021-M1177-s002-mod.mol

 29 32  0  0  0  0  0  0  0  0  1 V2000
   -0.8628    3.3109    1.4719 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5485    3.7833    2.6772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5692    5.3132    2.6856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2746    5.7992    3.9255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5687    6.1414    4.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8508    6.5302    5.3069 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7138    6.4550    6.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4442    6.7316    7.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1699    6.5521    7.9084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1501    6.0973    7.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3929    5.8190    5.7684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6766    5.9937    5.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4170    2.0324   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0184    1.5028    0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6261   -0.6903    1.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6437   -2.0702    1.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0413   -2.7738   -0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629   -4.2573   -0.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2618   -4.9401    0.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760   -6.3202    0.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1031   -7.0255   -0.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0899   -6.3528   -0.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1167   -4.9730   -0.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5820   -2.0777   -1.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1679   -2.7527   -2.0597 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5979   -0.6950   -1.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7237    1.9888    1.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1663    1.1902    2.0485 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  4 12  1  0  0  0  0
  7 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 19 24  2  0  0  0  0
 18 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 15 27  2  0  0  0  0
 14 28  1  0  0  0  0
 28 29  2  0  0  0  0
  1 28  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2021-M1177-s002-mod

>  <DOI>
10.3390/M1177

$$$$

File : molbank-2021-M1176-s002.mol

 34 37  0  0  0  0  0  0  0  0  1 V2000
   10.7177   -9.4838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7944   -8.7030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1276  -10.7491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8697   -9.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4578  -10.7502    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1627   -9.7972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0790   -8.8332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5395  -11.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3721   -9.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8325  -11.3843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7488  -10.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2387  -11.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6967  -13.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4776  -14.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3738  -13.1794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9356  -15.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8319  -14.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6128  -15.4706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6233  -12.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0001  -13.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2092  -12.6597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2930  -13.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7956   -7.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4276   -8.2783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9854   -7.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5432   -5.8636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6444   -6.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6456   -5.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4944   -4.7109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7980   -4.7130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7766   -4.7768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7992   -3.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8678   -5.7431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6344   -6.8298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  5  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  6  2  0  0  0  0
  9  7  2  0  0  0  0
 11  9  1  0  0  0  0
 11 10  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 13  2  0  0  0  0
 16 14  2  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 18 17  2  0  0  0  0
 12 13  1  0  0  0  0
 19  8  1  0  0  0  0
 10  8  1  0  0  0  0
 20 19  2  0  0  0  0
 21 10  1  0  0  0  0
 22 20  1  0  0  0  0
 22 21  2  0  0  0  0
  2 23  1  0  0  0  0
 25 24  3  0  0  0  0
  4 24  1  0  0  0  0
 25 26  1  0  0  0  0
 23 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 26 31  2  0  0  0  0
 30 32  1  0  0  0  0
 26 33  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2021-M1176-s002

>  <DOI>
10.3390/M1176

$$$$

File : molbank-2021-M1176-s002-mod.mol

 34 37  0  0  0  0  0  0  0  0  1 V2000
   -3.3161    3.2612   -0.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1425    4.1557   -0.1474 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4901    4.2226   -0.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6448    5.5065    0.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1174    5.4290    0.2643 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0553    5.9977    1.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1268    6.9931    1.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4653    5.4346    2.6648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5709    7.4605    2.6297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8960    5.9064    3.8742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9402    6.9353    3.8301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7531    6.6337   -0.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2420    6.4192   -0.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0551    6.7576    0.6890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7952    5.8893   -1.5271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4209    6.5612    0.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1604    5.6880   -1.6083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9736    6.0264   -0.5428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4257    4.4093    2.7094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7990    3.8882    3.9099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3027    5.3396    5.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2432    4.3560    5.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8367    3.7969   -0.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2792    6.4234   -0.9443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9876    7.1547   -1.8152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6319    8.0467   -2.8775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5100    2.4969   -0.4880 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8398    2.1260   -0.6716 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7084    2.9785   -0.6880 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1664    0.8266   -0.8346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9570    9.2165   -2.8232 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5505    0.5240   -1.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9366    7.5888   -3.9377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6109    8.5492   -4.9769 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  5  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  6  2  0  0  0  0
  9  7  2  0  0  0  0
 11  9  1  0  0  0  0
 11 10  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 13  2  0  0  0  0
 16 14  2  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 18 17  2  0  0  0  0
 12 13  1  0  0  0  0
 19  8  1  0  0  0  0
 10  8  1  0  0  0  0
 20 19  2  0  0  0  0
 21 10  1  0  0  0  0
 22 20  1  0  0  0  0
 22 21  2  0  0  0  0
  2 23  1  0  0  0  0
 25 24  3  0  0  0  0
  4 24  1  0  0  0  0
 25 26  1  0  0  0  0
 23 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 26 31  2  0  0  0  0
 30 32  1  0  0  0  0
 26 33  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2021-M1176-s002-mod

>  <DOI>
10.3390/M1176

$$$$

File : molbank-2020-M1175-s002.mol

 26 29  0  0  0  0  0  0  0  0999 V2000
   -0.7916   11.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7916   10.2821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0771    9.8696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6374   10.2821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6374   11.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0771   11.5196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3494   11.5182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3494   12.3403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0614   11.1071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4853   12.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7733   12.3403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7733   11.5182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4853   11.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1973   11.5182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1973   12.3403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4853   10.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1973    9.8739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9093   10.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9093   11.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1973    9.0518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9093    8.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6213    9.0518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6213    9.8739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6213   11.5182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7733    9.8739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6213  -12.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 14  1  0
 17 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 18  2  0
 19 24  2  0
 16 25  2  0
  9 12  1  0
  6 26  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  1  26
M  SBL   1  1  29
M  SMT   1 Me
M  SBV   1 29  -15.3936   -6.6807
M  END
>  <MOL_ID>
molbank-2020-M1175-s002

>  <DOI>
10.3390/M1175

$$$$

File : molbank-2020-M1175-s002-mod.mol

 26 29  0  0  0  0  0  0  0  0999 V2000
   -0.0846    3.6631   -0.8930 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0959    3.1778   -0.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2029    1.8466    0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1317    0.9944   -0.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0606    1.4761   -0.7094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1639    2.8214   -1.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2105    0.5672   -0.8991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2053    0.9583   -1.4779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1562   -0.6952   -0.4302 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5475   -1.9900   -1.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5124   -1.1171   -0.7436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1971   -1.5785   -0.6905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9317   -2.9343   -0.9065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9964   -3.8201   -1.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2984   -3.3381   -1.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5492   -3.4456   -0.8611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3207   -4.9056   -0.7848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3824   -5.7917   -1.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7164   -5.2556   -1.3857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0670   -5.4094   -0.4569 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1282   -6.7786   -0.3886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9149   -7.6491   -0.6452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1694   -7.1640   -0.9735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5697   -5.9840   -1.8526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6082   -2.6765   -0.8865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4493    3.3519   -1.6479 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 14  1  0
 17 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 18  2  0
 19 24  2  0
 16 25  2  0
  9 12  1  0
  6 26  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  1  26
M  SBL   1  1  29
M  SMT   1 Me
M  SBV   1 29  -15.3936   -6.6807
M  END
>  <MOL_ID>
molbank-2020-M1175-s002-mod

>  <DOI>
10.3390/M1175

$$$$

File : molbank-2020-M1174-s002.mol

 35 39  0  0  0  0  0  0  0  0999 V2000
   -3.2990    0.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8872   -0.7106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0622   -0.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6490    0.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0608    0.7175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8858    0.7183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6477    1.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8227    1.4309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4095    2.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4155    2.1442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8273    1.4293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6523    1.4286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0642    0.7137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6510   -0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0628   -0.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8878   -0.7160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3010   -0.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8892    0.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0114    0.7177    0.0000 Ni  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8240    0.0019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8260    0.0004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6503   -1.4263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6497   -1.4293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0635   -2.1404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0615   -2.1442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8865   -2.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2997   -1.4309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1247   -1.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8885   -2.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3003   -1.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1253   -1.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5378   -0.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1253    0.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5378   -0.7175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1260   -0.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  8 19  1  0
 11 19  1  0
  4 20  1  0
 20 19  1  0
 14 21  1  0
 21 19  1  0
  3 22  1  0
 15 23  1  0
 22 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 24 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 28 34  1  0
 34 35  1  0
M  END
>  <MOL_ID>
molbank-2020-M1174-s002

>  <DOI>
10.3390/M1174

$$$$

File : molbank-2020-M1174-s002-mod.mol

 35 39  0  0  0  0  0  0  0  0999 V2000
    1.1459    3.4484   -0.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1793    2.0600    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0164    1.3560    0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2302    2.0270    0.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2891    3.4320    0.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0279    4.1190    0.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3321    4.2955    0.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5097    4.2036    0.7077 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4292    4.5814   -0.4114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4274    3.6487   -1.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5963    2.2055   -0.6555 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5637    2.1200    0.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7532    2.0190    1.4655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8772    1.7632    2.5418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2986    1.8704    3.8593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6182    2.1745    4.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5215    2.3552    3.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1268    2.2712    1.8301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9066    2.1009    0.6589 Ni  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3504    1.2269   -0.1799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5454    1.3887    2.3803 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4074    1.6756    4.8682 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2839   -0.6354   -0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9016    1.7996    6.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7630    1.5482    7.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2921    1.6810    8.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1536    1.4296    9.6141 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1041   -2.1548   -0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4765   -2.8308   -0.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2967   -4.3501   -0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6691   -5.0261   -0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4893   -6.5455   -0.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6827    1.5624   11.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5442    1.3110   12.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  8 19  1  0
 11 19  1  0
  4 20  1  0
 20 19  1  0
 14 21  1  0
 21 19  1  0
  3 22  1  0
 15 23  1  0
 22 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 24 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 28 34  1  0
 34 35  1  0
M  END
>  <MOL_ID>
molbank-2020-M1174-s002-mod

>  <DOI>
10.3390/M1174

$$$$

File : molbank-2020-M1173-s011.mol

223242  0  0  0  0  0  0  0  0  1 V2000
   75.0611   -4.9846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   77.0561   -4.9846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   78.0536   -3.2568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   77.0561   -1.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   75.0611   -1.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   74.0636   -3.2568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   78.3910   -6.4671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   80.2135   -5.6557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   80.0050   -3.6716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   81.4876   -2.3367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   72.0686   -3.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   71.0711   -4.9846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   71.0711   -1.5291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   69.0761   -4.9846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   68.0786   -3.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   66.0836   -3.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   65.0861   -4.9846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   66.0836   -6.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   68.0786   -6.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   63.0911   -4.9846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   62.0936   -6.7123    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   82.9702   -1.0018    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   80.1527   -0.8541    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   82.8225   -3.8193    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   85.5343   -6.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   87.5293   -6.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  100.4968   -4.9628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  102.4918   -4.9628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  103.4893   -3.2351    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  102.4918   -1.5074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  100.4968   -1.5074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   99.4993   -3.2351    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  103.8267   -6.4454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  105.6492   -5.6340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  105.4407   -3.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  106.9233   -2.3150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   97.5043   -3.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   96.5068   -4.9628    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   96.5068   -1.5074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   94.5118   -4.9628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   93.5143   -3.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   91.5193   -3.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   90.5218   -4.9628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   91.5193   -6.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   93.5143   -6.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   88.5268   -4.9628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   87.5293   -3.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   85.5343   -3.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   84.5368   -4.9628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  108.4059   -0.9801    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  105.5884   -0.8324    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  108.2582   -3.7976    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   73.9590  -12.5362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   75.9540  -12.5362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   76.9515  -10.8085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   75.9540   -9.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   72.9615  -10.8085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   77.2889  -14.0187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   79.1115  -13.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   78.9029  -11.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   80.3855   -9.8883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   73.9590   -9.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   70.9665  -10.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   69.9690  -12.5362    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   69.9690   -9.0807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   67.9740  -12.5362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   66.9765  -10.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   64.9815  -10.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   63.9840  -12.5362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   64.9815  -14.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   66.9765  -14.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   67.9740   -9.0807    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   63.9840  -15.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   81.8681   -8.5534    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   79.0506   -8.4057    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   81.7204  -11.3709    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  100.5558  -12.9017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  102.2835  -13.8992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  102.2835   -9.9092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  100.5558  -10.9067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  102.6983  -15.8506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  104.6824  -16.0591    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  105.4939  -14.2366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  107.4453  -13.8218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   98.8281   -9.9092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   97.1004  -10.9067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   98.8281   -7.9142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   93.6449  -10.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   91.9172   -9.9092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   90.1895  -10.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   90.1895  -12.9017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   91.9172  -13.8992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   93.6449  -12.9017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   95.3727   -9.9092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   88.4618   -9.9092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  104.0113  -12.9017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  104.0113  -10.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  109.3967  -13.4070    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  107.0305  -11.8704    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  107.8600  -15.7732    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   73.4673  -21.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   75.4623  -21.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   76.4598  -19.6107    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   75.4623  -17.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   73.4673  -17.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   72.4698  -19.6107    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   76.7972  -22.8210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   79.8938  -18.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   70.4748  -19.6107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   69.4773  -21.3385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   69.4773  -17.8830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   78.6198  -22.0096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   78.4112  -20.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   67.4823  -21.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   66.4848  -19.6107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   64.4898  -19.6107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   63.4923  -21.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   64.4898  -23.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   66.4848  -23.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   67.4823  -17.8830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   81.3764  -17.3557    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   78.5589  -17.2080    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   81.2287  -20.1732    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   69.4773  -17.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   91.9072  -19.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   89.9122  -19.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   88.9147  -20.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   89.9122  -22.5969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   91.9072  -22.5969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   98.8897  -20.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  100.8847  -20.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  101.8822  -19.1414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  100.8847  -17.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   98.8897  -17.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   97.8922  -19.1414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  102.2196  -22.3517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  104.0422  -21.5403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  103.8336  -19.5562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  105.3162  -18.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   95.8972  -19.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   94.8997  -20.8692    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   94.8997  -17.4137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   92.9047  -20.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   92.9047  -24.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   91.9072  -26.0523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   94.8997  -24.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  106.7988  -16.8864    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  103.9813  -16.7388    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  106.6511  -19.7039    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   68.9181  -27.0961    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   74.9031  -30.5515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   76.8981  -30.5515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   77.8956  -28.8238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   76.8981  -27.0960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   74.9031  -27.0960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   73.9056  -28.8238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   78.2330  -32.0341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   80.0556  -31.2226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   79.8470  -29.2386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   81.3296  -27.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   71.9106  -28.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   70.9131  -30.5515    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   70.9131  -27.0961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   68.9181  -30.5515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   67.9206  -28.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   65.9256  -28.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   64.9281  -30.5515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   65.9256  -32.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   67.9206  -32.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   62.9331  -30.5515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   82.8122  -26.5687    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   79.9947  -26.4211    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   82.6645  -29.3862    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   60.9381  -30.5515    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   62.9331  -32.5465    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   62.9331  -28.5565    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   99.3020  -30.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  101.0297  -31.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  102.7574  -30.7846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  102.7574  -28.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  101.0297  -27.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   99.3020  -28.7896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  101.4445  -33.7335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  103.4286  -33.9421    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  104.2400  -32.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  106.1914  -31.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   97.5742  -27.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   95.8465  -28.7896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   97.5742  -25.7971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   92.3911  -28.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   90.6634  -27.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   88.9356  -28.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   88.9356  -30.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   90.6634  -31.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   92.3911  -30.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   94.1188  -27.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  108.1428  -31.2900    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  105.7766  -29.7533    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  106.6062  -33.6562    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   72.8494  -39.9280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   74.8444  -39.9280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   75.8419  -38.2003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   74.8444  -36.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   72.8494  -36.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   71.8519  -38.2003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   76.1793  -41.4106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   78.0019  -40.5991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   77.7933  -38.6151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   79.2759  -37.2801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   69.8569  -38.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   68.8594  -39.9280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   68.8594  -36.4725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   66.8644  -39.9280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   63.8719  -41.6557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   65.8669  -41.6557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   66.8644  -36.4725    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   65.8669  -38.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   63.8719  -38.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   62.8744  -39.9280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   80.7585  -35.9452    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   77.9410  -35.7976    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   80.6108  -38.7627    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   68.8594  -36.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  3  1  0  0  0  0
  9 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 27  1  0  0  0  0
 28 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 29  1  0  0  0  0
 43 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 46  1  0  0  0  0
 35 36  1  0  0  0  0
 32 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 40  1  0  0  0  0
 36 50  1  0  0  0  0
 36 51  1  0  0  0  0
 36 52  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 62  1  0  0  0  0
 62 57  1  0  0  0  0
 57 53  1  0  0  0  0
 54 58  2  0  0  0  0
 58 59  1  0  0  0  0
 59 60  2  0  0  0  0
 60 55  1  0  0  0  0
 60 61  1  0  0  0  0
 57 63  1  0  0  0  0
 63 64  1  0  0  0  0
 63 65  2  0  0  0  0
 64 66  1  0  0  0  0
 66 67  2  0  0  0  0
 67 68  1  0  0  0  0
 68 69  2  0  0  0  0
 69 70  1  0  0  0  0
 70 71  2  0  0  0  0
 71 66  1  0  0  0  0
 67 72  1  0  0  0  0
 70 73  1  0  0  0  0
 61 74  1  0  0  0  0
 61 75  1  0  0  0  0
 61 76  1  0  0  0  0
 77 78  1  0  0  0  0
 78 96  1  0  0  0  0
 96 97  1  0  0  0  0
 97 79  1  0  0  0  0
 79 80  1  0  0  0  0
 80 77  1  0  0  0  0
 78 81  2  0  0  0  0
 81 82  1  0  0  0  0
 82 83  2  0  0  0  0
 83 96  1  0  0  0  0
 83 84  1  0  0  0  0
 80 85  1  0  0  0  0
 85 86  1  0  0  0  0
 85 87  2  0  0  0  0
 88 89  2  0  0  0  0
 89 90  1  0  0  0  0
 90 91  2  0  0  0  0
 91 92  1  0  0  0  0
 92 93  2  0  0  0  0
 93 88  1  0  0  0  0
 88 94  1  0  0  0  0
 94 86  1  0  0  0  0
 90 95  1  0  0  0  0
 84 99  1  0  0  0  0
 84100  1  0  0  0  0
 84 98  1  0  0  0  0
101102  1  0  0  0  0
102103  1  0  0  0  0
103104  1  0  0  0  0
104105  1  0  0  0  0
105106  1  0  0  0  0
106101  1  0  0  0  0
102107  2  0  0  0  0
107112  1  0  0  0  0
112113  2  0  0  0  0
113103  1  0  0  0  0
113108  1  0  0  0  0
106109  1  0  0  0  0
109110  1  0  0  0  0
109111  2  0  0  0  0
110114  1  0  0  0  0
114115  2  0  0  0  0
115116  1  0  0  0  0
116117  2  0  0  0  0
117118  1  0  0  0  0
118119  2  0  0  0  0
119114  1  0  0  0  0
115120  1  0  0  0  0
108123  1  0  0  0  0
108121  1  0  0  0  0
108122  1  0  0  0  0
120124  1  0  0  0  0
130131  1  0  0  0  0
131132  1  0  0  0  0
132133  1  0  0  0  0
133134  1  0  0  0  0
134135  1  0  0  0  0
135130  1  0  0  0  0
131136  2  0  0  0  0
136137  1  0  0  0  0
137138  2  0  0  0  0
138132  1  0  0  0  0
138139  1  0  0  0  0
135140  1  0  0  0  0
140141  1  0  0  0  0
140142  2  0  0  0  0
141143  1  0  0  0  0
143125  2  0  0  0  0
125126  1  0  0  0  0
126127  2  0  0  0  0
127128  1  0  0  0  0
128129  2  0  0  0  0
129143  1  0  0  0  0
129144  1  0  0  0  0
144145  1  0  0  0  0
144146  1  0  0  0  0
139147  1  0  0  0  0
139148  1  0  0  0  0
139149  1  0  0  0  0
151152  1  0  0  0  0
152153  1  0  0  0  0
153154  1  0  0  0  0
154155  1  0  0  0  0
155156  1  0  0  0  0
156151  1  0  0  0  0
152157  2  0  0  0  0
157158  1  0  0  0  0
158159  2  0  0  0  0
159153  1  0  0  0  0
159160  1  0  0  0  0
156161  1  0  0  0  0
161162  1  0  0  0  0
161163  2  0  0  0  0
162164  1  0  0  0  0
164165  2  0  0  0  0
165166  1  0  0  0  0
166167  2  0  0  0  0
167168  1  0  0  0  0
168169  2  0  0  0  0
169164  1  0  0  0  0
165150  1  0  0  0  0
167170  1  0  0  0  0
160171  1  0  0  0  0
160172  1  0  0  0  0
160173  1  0  0  0  0
170174  1  0  0  0  0
170175  1  0  0  0  0
170176  1  0  0  0  0
177178  1  0  0  0  0
178179  1  0  0  0  0
179180  1  0  0  0  0
180181  1  0  0  0  0
181182  1  0  0  0  0
182177  1  0  0  0  0
178183  2  0  0  0  0
183184  1  0  0  0  0
184185  2  0  0  0  0
185179  1  0  0  0  0
185186  1  0  0  0  0
182187  1  0  0  0  0
187188  1  0  0  0  0
187189  2  0  0  0  0
190191  2  0  0  0  0
191192  1  0  0  0  0
192193  2  0  0  0  0
193194  1  0  0  0  0
194195  2  0  0  0  0
195190  1  0  0  0  0
190196  1  0  0  0  0
196188  1  0  0  0  0
186197  1  0  0  0  0
186198  1  0  0  0  0
186199  1  0  0  0  0
200201  1  0  0  0  0
201202  1  0  0  0  0
202203  1  0  0  0  0
203204  1  0  0  0  0
204205  1  0  0  0  0
205200  1  0  0  0  0
201206  2  0  0  0  0
206207  1  0  0  0  0
207208  2  0  0  0  0
208202  1  0  0  0  0
208209  1  0  0  0  0
205210  1  0  0  0  0
210211  1  0  0  0  0
210212  2  0  0  0  0
211213  1  0  0  0  0
213217  2  0  0  0  0
217218  1  0  0  0  0
218219  2  0  0  0  0
219214  1  0  0  0  0
214215  2  0  0  0  0
215213  1  0  0  0  0
217216  1  0  0  0  0
209220  1  0  0  0  0
209221  1  0  0  0  0
209222  1  0  0  0  0
216223  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2020-M1173-s011

>  <DOI>
10.3390/M1173

$$$$

File : molbank-2020-M1173-s011-mod.mol

223242  0  0  0  0  0  0  0  0  1 V2000
    4.7597   -0.3344   -0.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8749   -0.8235    0.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7917   -0.0067    1.1103 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8310    1.4485    0.9729 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0048    1.8617   -0.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7259    1.1356   -0.2402 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1517   -2.0389    0.8914 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1905   -2.0342    1.6550 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6166   -0.8075    1.8140 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8063   -0.3718    2.6299 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5561    1.7947   -0.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4026    1.1063   -0.0146 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5413    3.0105   -0.1178 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1804    1.7876    0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0613    1.2281   -0.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1421    1.9057   -0.5779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2359    3.1350    0.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1234    3.6947    0.6492 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0842    3.0247    0.6303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5519    3.8689    0.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6735    4.9296   -1.3820 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6016   -1.4842    2.9257 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.5566    0.5573    1.9011 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.3653    0.2159    3.8204 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.7180   17.7717   10.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9223   17.0978   10.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2945   11.6385    9.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4081   11.1459    9.9399 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3275   11.9598   10.5182 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.3714   13.4149   10.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5465   13.8306    9.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2653   13.1086    9.1677 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.6811    9.9296   10.2994 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.7199    9.9311   11.0629 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.1499   11.1564   11.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3410   11.5883   12.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0976   13.7714    9.2840 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9419   13.0866    9.3932 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0867   14.9872    9.2903 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7228   13.7714    9.4164 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6001   13.2097    8.8204 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3985   13.8855    8.8370 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3078   15.1284    9.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4352   15.6897   10.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6359   15.0125   10.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0148   15.8552    9.4856 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8867   15.2955    8.8887 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6863   15.9760    8.9142 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6016   17.2113    9.5307 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1327   10.4734   12.3335 F   0  0  0  0  0  0  0  0  0  0  0  0
   29.0942   12.5150   11.3089 F   0  0  0  0  0  0  0  0  0  0  0  0
   27.9019   12.1774   13.2282 F   0  0  0  0  0  0  0  0  0  0  0  0
   38.4997   27.2108   25.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8528   27.5438   26.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.7089   28.2674   26.5719 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.9381   28.8164   25.4573 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.5384   27.5802   24.0748 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.2371   27.2227   27.6492 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.4098   27.7071   28.5113 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.4576   28.3572   27.8932 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2976   29.0718   28.5372 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8227   28.8585   24.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.3217   26.7692   23.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.0609   25.6529   22.8657 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.4595   27.0448   22.2086 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.9055   24.8633   21.7192 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.3610   23.5496   21.7108 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.2005   22.7717   20.5786 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.5979   23.3031   19.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.1498   24.6113   19.4575 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.3017   25.3922   20.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.9544   23.0322   22.8087 F   0  0  0  0  0  0  0  0  0  0  0  0
   36.4942   25.1858   18.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5527   29.2388   29.9026 F   0  0  0  0  0  0  0  0  0  0  0  0
   35.1304   30.3245   27.9374 F   0  0  0  0  0  0  0  0  0  0  0  0
   34.1327   28.3153   28.3695 F   0  0  0  0  0  0  0  0  0  0  0  0
   50.1769   39.6462   39.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
   51.0567   39.5672   37.9154 C   0  0  0  0  0  0  0  0  0  0  0  0
   52.3217   39.1356   40.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
   50.8741   38.9200   40.2182 N   0  0  0  0  0  0  0  0  0  0  0  0
   50.7755   39.8964   36.6925 N   0  0  0  0  0  0  0  0  0  0  0  0
   51.8051   39.6884   35.9449 N   0  0  0  0  0  0  0  0  0  0  0  0
   52.7871   39.2136   36.6673 C   0  0  0  0  0  0  0  0  0  0  0  0
   54.1616   38.8407   36.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
   50.2048   38.0829   41.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
   48.8643   37.9789   40.9422 N   0  0  0  0  0  0  0  0  0  0  0  0
   50.8103   37.4216   41.8565 O   0  0  0  0  0  0  0  0  0  0  0  0
   46.6539   37.2058   41.5792 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.1027   36.2826   40.7108 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.7529   36.3309   40.4159 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.9544   37.3019   40.9903 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.5056   38.2251   41.8593 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.8542   38.1741   42.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
   48.1253   37.1532   41.9005 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.1520   35.3245   39.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
   52.3380   39.1199   37.9347 N   0  0  0  0  0  0  0  0  0  0  0  0
   53.0458   38.6386   39.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
   54.2711   37.4476   36.1080 F   0  0  0  0  0  0  0  0  0  0  0  0
   54.3650   39.3860   34.9026 F   0  0  0  0  0  0  0  0  0  0  0  0
   55.1249   39.3425   37.0566 F   0  0  0  0  0  0  0  0  0  0  0  0
   63.6296   49.9666   51.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
   62.6310   50.6636   50.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
   62.8502   51.8720   49.8671 N   0  0  0  0  0  0  0  0  0  0  0  0
   64.0716   52.6640   50.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
   64.8546   52.1739   51.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
   64.9017   50.7040   51.2175 N   0  0  0  0  0  0  0  0  0  0  0  0
   61.4496   50.2664   50.0851 N   0  0  0  0  0  0  0  0  0  0  0  0
   61.4887   53.4014   48.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
   66.0740   50.0494   51.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
   66.0878   48.7062   50.9915 N   0  0  0  0  0  0  0  0  0  0  0  0
   67.1192   50.6706   51.0955 O   0  0  0  0  0  0  0  0  0  0  0  0
   60.9122   51.1556   49.3218 N   0  0  0  0  0  0  0  0  0  0  0  0
   61.7369   52.1587   49.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
   67.3084   48.0177   50.9648 C   0  0  0  0  0  0  0  0  0  0  0  0
   67.4115   46.7563   51.5465 C   0  0  0  0  0  0  0  0  0  0  0  0
   68.6220   46.0829   51.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
   69.7211   46.6578   50.9116 C   0  0  0  0  0  0  0  0  0  0  0  0
   69.6181   47.9077   50.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
   68.4156   48.5885   50.3545 C   0  0  0  0  0  0  0  0  0  0  0  0
   66.3280   46.1895   52.1414 O   0  0  0  0  0  0  0  0  0  0  0  0
   61.8903   54.5257   49.0771 F   0  0  0  0  0  0  0  0  0  0  0  0
   62.2203   53.3319   47.1574 F   0  0  0  0  0  0  0  0  0  0  0  0
   60.1249   53.5003   48.0519 F   0  0  0  0  0  0  0  0  0  0  0  0
   66.5091   44.8964   52.7220 C   0  0  0  0  0  0  0  0  0  0  0  0
   82.8363   65.5572   57.7573 C   0  0  0  0  0  0  0  0  0  0  0  0
   84.0322   66.2477   57.7220 C   0  0  0  0  0  0  0  0  0  0  0  0
   84.1276   67.4981   58.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
   83.0268   68.0616   58.9235 C   0  0  0  0  0  0  0  0  0  0  0  0
   81.8286   67.3762   58.9625 C   0  0  0  0  0  0  0  0  0  0  0  0
   78.0564   64.1193   58.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
   77.0987   63.4024   59.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
   77.3587   62.1982   59.8343 N   0  0  0  0  0  0  0  0  0  0  0  0
   78.5906   61.4303   59.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
   79.3269   61.9362   58.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
   79.3457   63.4068   58.4246 N   0  0  0  0  0  0  0  0  0  0  0  0
   75.9211   63.7762   59.6600 N   0  0  0  0  0  0  0  0  0  0  0  0
   75.4242   62.8762   60.4380 N   0  0  0  0  0  0  0  0  0  0  0  0
   76.2727   61.8893   60.5706 C   0  0  0  0  0  0  0  0  0  0  0  0
   76.0732   60.6416   61.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
   80.5080   64.0841   58.5065 C   0  0  0  0  0  0  0  0  0  0  0  0
   80.5133   65.4281   58.4056 N   0  0  0  0  0  0  0  0  0  0  0  0
   81.5517   63.4828   58.6716 O   0  0  0  0  0  0  0  0  0  0  0  0
   81.7278   66.1226   58.3732 C   0  0  0  0  0  0  0  0  0  0  0  0
   80.6299   67.9905   59.6384 C   0  0  0  0  0  0  0  0  0  0  0  0
   80.9096   68.1406   61.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
   80.3516   69.3670   59.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
   74.7211   60.5159   61.7281 F   0  0  0  0  0  0  0  0  0  0  0  0
   76.4748   59.5257   60.6496 F   0  0  0  0  0  0  0  0  0  0  0  0
   76.8386   60.7247   62.5599 F   0  0  0  0  0  0  0  0  0  0  0  0
   97.4074   75.4550   74.5159 F   0  0  0  0  0  0  0  0  0  0  0  0
   93.3119   74.3670   72.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
   92.7412   74.8630   70.9502 C   0  0  0  0  0  0  0  0  0  0  0  0
   91.6448   75.6578   70.8591 N   0  0  0  0  0  0  0  0  0  0  0  0
   90.8699   76.1596   71.9930 C   0  0  0  0  0  0  0  0  0  0  0  0
   91.1789   75.3083   73.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
   92.6345   75.1124   73.3348 N   0  0  0  0  0  0  0  0  0  0  0  0
   93.1623   74.6375   69.7441 N   0  0  0  0  0  0  0  0  0  0  0  0
   92.3924   75.2375   68.9018 N   0  0  0  0  0  0  0  0  0  0  0  0
   91.4466   75.8741   69.5435 C   0  0  0  0  0  0  0  0  0  0  0  0
   90.3433   76.6953   68.9276 C   0  0  0  0  0  0  0  0  0  0  0  0
   93.3285   75.6001   74.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
   94.6412   75.3222   74.5090 N   0  0  0  0  0  0  0  0  0  0  0  0
   92.7703   76.2908   75.2127 O   0  0  0  0  0  0  0  0  0  0  0  0
   95.3396   75.7441   75.6476 C   0  0  0  0  0  0  0  0  0  0  0  0
   96.7286   75.8038   75.6307 C   0  0  0  0  0  0  0  0  0  0  0  0
   97.4140   76.2264   76.7553 C   0  0  0  0  0  0  0  0  0  0  0  0
   96.7194   76.5775   77.8981 C   0  0  0  0  0  0  0  0  0  0  0  0
   95.3383   76.5138   77.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
   94.6469   76.0981   76.7971 C   0  0  0  0  0  0  0  0  0  0  0  0
   97.4693   77.0312   79.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
   90.2599   76.4132   67.5599 F   0  0  0  0  0  0  0  0  0  0  0  0
   89.1276   76.3799   69.5438 F   0  0  0  0  0  0  0  0  0  0  0  0
   90.6182   78.0552   69.1073 F   0  0  0  0  0  0  0  0  0  0  0  0
   97.7652   75.9238   79.9261 F   0  0  0  0  0  0  0  0  0  0  0  0
   98.6587   77.6583   78.7377 F   0  0  0  0  0  0  0  0  0  0  0  0
   96.6802   77.9326   79.8464 F   0  0  0  0  0  0  0  0  0  0  0  0
  107.0349   87.1580   89.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
  105.9990   86.5631   88.5309 C   0  0  0  0  0  0  0  0  0  0  0  0
  106.2713   85.6045   87.6093 N   0  0  0  0  0  0  0  0  0  0  0  0
  107.5835   85.0004   87.3828 C   0  0  0  0  0  0  0  0  0  0  0  0
  108.6683   85.9089   87.9858 C   0  0  0  0  0  0  0  0  0  0  0  0
  108.2480   86.3274   89.3317 N   0  0  0  0  0  0  0  0  0  0  0  0
  104.7339   86.8379   88.4476 N   0  0  0  0  0  0  0  0  0  0  0  0
  104.1978   86.1142   87.5250 N   0  0  0  0  0  0  0  0  0  0  0  0
  105.1062   85.3442   86.9835 C   0  0  0  0  0  0  0  0  0  0  0  0
  104.8908   84.3530   85.8690 C   0  0  0  0  0  0  0  0  0  0  0  0
  108.9541   85.9671   90.4217 C   0  0  0  0  0  0  0  0  0  0  0  0
  108.5018   86.2813   91.6518 N   0  0  0  0  0  0  0  0  0  0  0  0
  109.9991   85.3586   90.2953 O   0  0  0  0  0  0  0  0  0  0  0  0
  108.5050   86.2826   94.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
  107.5016   85.5215   94.6486 C   0  0  0  0  0  0  0  0  0  0  0  0
  106.8561   85.9692   95.7860 C   0  0  0  0  0  0  0  0  0  0  0  0
  107.2137   87.1780   96.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
  108.2174   87.9388   95.7835 C   0  0  0  0  0  0  0  0  0  0  0  0
  108.8665   87.4887   94.6490 C   0  0  0  0  0  0  0  0  0  0  0  0
  109.2090   85.7944   92.8388 C   0  0  0  0  0  0  0  0  0  0  0  0
  103.6587   84.6022   85.2549 F   0  0  0  0  0  0  0  0  0  0  0  0
  105.9163   84.4812   84.9261 F   0  0  0  0  0  0  0  0  0  0  0  0
  104.8973   83.0552   86.3915 F   0  0  0  0  0  0  0  0  0  0  0  0
  118.4989   98.4768  105.5368 C   0  0  0  0  0  0  0  0  0  0  0  0
  117.5013   99.1740  104.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
  117.7221  100.3816  104.0645 N   0  0  0  0  0  0  0  0  0  0  0  0
  118.9443  101.1723  104.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
  119.7265  100.6826  105.4325 C   0  0  0  0  0  0  0  0  0  0  0  0
  119.7719   99.2126  105.4167 N   0  0  0  0  0  0  0  0  0  0  0  0
  116.3196   98.7778  104.2840 N   0  0  0  0  0  0  0  0  0  0  0  0
  115.7834   99.6668  103.5196 N   0  0  0  0  0  0  0  0  0  0  0  0
  116.6093  100.6688  103.3603 C   0  0  0  0  0  0  0  0  0  0  0  0
  116.3626  101.9110  102.5434 C   0  0  0  0  0  0  0  0  0  0  0  0
  120.9435   98.5565  105.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
  120.9558   97.2132  105.1930 N   0  0  0  0  0  0  0  0  0  0  0  0
  121.9895   99.1766  105.2951 O   0  0  0  0  0  0  0  0  0  0  0  0
  122.1758   96.5231  105.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
  124.4856   96.4088  104.5334 C   0  0  0  0  0  0  0  0  0  0  0  0
  123.2833   97.0910  104.5571 C   0  0  0  0  0  0  0  0  0  0  0  0
  120.8733   94.5285  106.5249 S   0  0  0  0  0  0  0  0  0  0  0  0
  122.2776   95.2606  105.7525 C   0  0  0  0  0  0  0  0  0  0  0  0
  123.4897   94.5851  105.7281 C   0  0  0  0  0  0  0  0  0  0  0  0
  124.5883   95.1593  105.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
  114.9991  102.0111  102.2470 F   0  0  0  0  0  0  0  0  0  0  0  0
  116.7654  103.0356  103.2716 F   0  0  0  0  0  0  0  0  0  0  0  0
  117.0945  101.8393  101.3532 F   0  0  0  0  0  0  0  0  0  0  0  0
  121.5158   92.9388  107.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  3  1  0  0  0  0
  9 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 27  1  0  0  0  0
 28 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 29  1  0  0  0  0
 43 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 46  1  0  0  0  0
 35 36  1  0  0  0  0
 32 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 40  1  0  0  0  0
 36 50  1  0  0  0  0
 36 51  1  0  0  0  0
 36 52  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 62  1  0  0  0  0
 62 57  1  0  0  0  0
 57 53  1  0  0  0  0
 54 58  2  0  0  0  0
 58 59  1  0  0  0  0
 59 60  2  0  0  0  0
 60 55  1  0  0  0  0
 60 61  1  0  0  0  0
 57 63  1  0  0  0  0
 63 64  1  0  0  0  0
 63 65  2  0  0  0  0
 64 66  1  0  0  0  0
 66 67  2  0  0  0  0
 67 68  1  0  0  0  0
 68 69  2  0  0  0  0
 69 70  1  0  0  0  0
 70 71  2  0  0  0  0
 71 66  1  0  0  0  0
 67 72  1  0  0  0  0
 70 73  1  0  0  0  0
 61 74  1  0  0  0  0
 61 75  1  0  0  0  0
 61 76  1  0  0  0  0
 77 78  1  0  0  0  0
 78 96  1  0  0  0  0
 96 97  1  0  0  0  0
 97 79  1  0  0  0  0
 79 80  1  0  0  0  0
 80 77  1  0  0  0  0
 78 81  2  0  0  0  0
 81 82  1  0  0  0  0
 82 83  2  0  0  0  0
 83 96  1  0  0  0  0
 83 84  1  0  0  0  0
 80 85  1  0  0  0  0
 85 86  1  0  0  0  0
 85 87  2  0  0  0  0
 88 89  2  0  0  0  0
 89 90  1  0  0  0  0
 90 91  2  0  0  0  0
 91 92  1  0  0  0  0
 92 93  2  0  0  0  0
 93 88  1  0  0  0  0
 88 94  1  0  0  0  0
 94 86  1  0  0  0  0
 90 95  1  0  0  0  0
 84 99  1  0  0  0  0
 84100  1  0  0  0  0
 84 98  1  0  0  0  0
101102  1  0  0  0  0
102103  1  0  0  0  0
103104  1  0  0  0  0
104105  1  0  0  0  0
105106  1  0  0  0  0
106101  1  0  0  0  0
102107  2  0  0  0  0
107112  1  0  0  0  0
112113  2  0  0  0  0
113103  1  0  0  0  0
113108  1  0  0  0  0
106109  1  0  0  0  0
109110  1  0  0  0  0
109111  2  0  0  0  0
110114  1  0  0  0  0
114115  2  0  0  0  0
115116  1  0  0  0  0
116117  2  0  0  0  0
117118  1  0  0  0  0
118119  2  0  0  0  0
119114  1  0  0  0  0
115120  1  0  0  0  0
108123  1  0  0  0  0
108121  1  0  0  0  0
108122  1  0  0  0  0
120124  1  0  0  0  0
130131  1  0  0  0  0
131132  1  0  0  0  0
132133  1  0  0  0  0
133134  1  0  0  0  0
134135  1  0  0  0  0
135130  1  0  0  0  0
131136  2  0  0  0  0
136137  1  0  0  0  0
137138  2  0  0  0  0
138132  1  0  0  0  0
138139  1  0  0  0  0
135140  1  0  0  0  0
140141  1  0  0  0  0
140142  2  0  0  0  0
141143  1  0  0  0  0
143125  2  0  0  0  0
125126  1  0  0  0  0
126127  2  0  0  0  0
127128  1  0  0  0  0
128129  2  0  0  0  0
129143  1  0  0  0  0
129144  1  0  0  0  0
144145  1  0  0  0  0
144146  1  0  0  0  0
139147  1  0  0  0  0
139148  1  0  0  0  0
139149  1  0  0  0  0
151152  1  0  0  0  0
152153  1  0  0  0  0
153154  1  0  0  0  0
154155  1  0  0  0  0
155156  1  0  0  0  0
156151  1  0  0  0  0
152157  2  0  0  0  0
157158  1  0  0  0  0
158159  2  0  0  0  0
159153  1  0  0  0  0
159160  1  0  0  0  0
156161  1  0  0  0  0
161162  1  0  0  0  0
161163  2  0  0  0  0
162164  1  0  0  0  0
164165  2  0  0  0  0
165166  1  0  0  0  0
166167  2  0  0  0  0
167168  1  0  0  0  0
168169  2  0  0  0  0
169164  1  0  0  0  0
165150  1  0  0  0  0
167170  1  0  0  0  0
160171  1  0  0  0  0
160172  1  0  0  0  0
160173  1  0  0  0  0
170174  1  0  0  0  0
170175  1  0  0  0  0
170176  1  0  0  0  0
177178  1  0  0  0  0
178179  1  0  0  0  0
179180  1  0  0  0  0
180181  1  0  0  0  0
181182  1  0  0  0  0
182177  1  0  0  0  0
178183  2  0  0  0  0
183184  1  0  0  0  0
184185  2  0  0  0  0
185179  1  0  0  0  0
185186  1  0  0  0  0
182187  1  0  0  0  0
187188  1  0  0  0  0
187189  2  0  0  0  0
190191  2  0  0  0  0
191192  1  0  0  0  0
192193  2  0  0  0  0
193194  1  0  0  0  0
194195  2  0  0  0  0
195190  1  0  0  0  0
190196  1  0  0  0  0
196188  1  0  0  0  0
186197  1  0  0  0  0
186198  1  0  0  0  0
186199  1  0  0  0  0
200201  1  0  0  0  0
201202  1  0  0  0  0
202203  1  0  0  0  0
203204  1  0  0  0  0
204205  1  0  0  0  0
205200  1  0  0  0  0
201206  2  0  0  0  0
206207  1  0  0  0  0
207208  2  0  0  0  0
208202  1  0  0  0  0
208209  1  0  0  0  0
205210  1  0  0  0  0
210211  1  0  0  0  0
210212  2  0  0  0  0
211213  1  0  0  0  0
213217  2  0  0  0  0
217218  1  0  0  0  0
218219  2  0  0  0  0
219214  1  0  0  0  0
214215  2  0  0  0  0
215213  1  0  0  0  0
217216  1  0  0  0  0
209220  1  0  0  0  0
209221  1  0  0  0  0
209222  1  0  0  0  0
216223  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2020-M1173-s011-mod

>  <DOI>
10.3390/M1173

$$$$

File : molbank-2020-M1173-s010.mol

 24 26  0  0  0  0  0  0  0  0999 V2000
    0.4272   -0.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2522   -0.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6647    0.2177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2522    0.9322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4272    0.9322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0147    0.2177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8042   -1.1099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5579   -0.7743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4716    0.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0847    0.5982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8103    0.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2228   -0.4968    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2228    0.9322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0478   -0.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2853   -1.2113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4603   -1.2113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0478    0.9322    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4603    0.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2853    0.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6978   -0.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6978    1.1502    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5327    1.2113    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368   -0.0149    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2228    0.9322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  2  7  2  0
  7  8  1  0
  8  9  2  0
  9  3  1  0
  9 10  1  0
  6 11  1  0
 11 12  1  0
 11 13  2  0
 12 14  1  0
 14 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 15 16  2  0
 16 14  1  0
 18 17  1  0
 10 21  1  0
 10 22  1  0
 10 23  1  0
 17 24  1  0
M  END
>  <MOL_ID>
molbank-2020-M1173-s010

>  <DOI>
10.3390/M1173

$$$$

File : molbank-2020-M1173-s010-mod.mol

 24 26  0  0  0  0  0  0  0  0999 V2000
   -4.9140    5.1029    0.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9116    5.8001   -0.5059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6908    7.0077   -1.0849 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4686    7.7984   -0.9475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6863    7.3087    0.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6410    5.8387    0.2672 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0933    5.4039   -0.8655 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6295    6.2930   -1.6299 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8036    7.2949   -1.7892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0502    8.5371   -2.6061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4694    5.1826    0.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4571    3.8393    0.0435 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4234    5.8027    0.1456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2371    3.1492    0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0728    3.0349   -0.6161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1296    3.7171   -0.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5395    1.1546    1.3754 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1352    1.8867    0.6030 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768    1.2112    0.5786 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1754    1.7854   -0.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4138    8.6372   -2.9024 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6474    9.6617   -1.8779 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3184    8.4655   -3.7962 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8971   -0.4351    1.9676 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  2  7  2  0
  7  8  1  0
  8  9  2  0
  9  3  1  0
  9 10  1  0
  6 11  1  0
 11 12  1  0
 11 13  2  0
 12 14  1  0
 14 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 15 16  2  0
 16 14  1  0
 18 17  1  0
 10 21  1  0
 10 22  1  0
 10 23  1  0
 17 24  1  0
M  END
>  <MOL_ID>
molbank-2020-M1173-s010-mod

>  <DOI>
10.3390/M1173

$$$$

File : molbank-2020-M1173-s009.mol

 23 25  0  0  0  0  0  0  0  0999 V2000
    0.3154   -0.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0299   -0.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7444   -0.3784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7444    0.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0299    0.8591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3154    0.4466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2014   -1.5979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0219   -1.6841    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3575   -0.9304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1644   -0.7589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3991    0.8591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1135    0.4466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3991    1.6841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5424    0.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2569    0.8591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9714    0.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9714   -0.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2569   -0.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5424   -0.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8280    0.8591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9714   -0.5874    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9929    0.0481    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3360   -1.5659    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  2  7  2  0
  7  8  1  0
  8  9  2  0
  9  3  1  0
  9 10  1  0
  6 11  1  0
 11 12  1  0
 11 13  2  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 14 20  1  0
 20 12  1  0
 10 21  1  0
 10 22  1  0
 10 23  1  0
M  END
>  <MOL_ID>
molbank-2020-M1173-s009

>  <DOI>
10.3390/M1173

$$$$

File : molbank-2020-M1173-s009-mod.mol

 23 25  0  0  0  0  0  0  0  0999 V2000
   -2.1873    2.4493   -3.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2232    1.8543   -4.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9509    0.8958   -5.2214 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6387    0.2916   -5.4479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5539    1.2002   -4.8449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9742    1.6187   -3.4990 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4883    2.1291   -4.3832 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0244    1.4055   -5.3057 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1160    0.6355   -5.8473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3314   -0.3558   -6.9617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2681    1.2584   -2.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7204    1.5726   -1.1789 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7769    0.6499   -2.5355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7172    1.5738    1.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7206    0.8128    1.8178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3661    1.2604    2.9553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0085    2.4693    3.5225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0048    3.2301    2.9528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3557    2.7800    1.8183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0132    1.0856    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5635   -0.1065   -7.5758 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3059   -0.2275   -7.9047 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3249   -1.6535   -6.4393 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  2  7  2  0
  7  8  1  0
  8  9  2  0
  9  3  1  0
  9 10  1  0
  6 11  1  0
 11 12  1  0
 11 13  2  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 14 20  1  0
 20 12  1  0
 10 21  1  0
 10 22  1  0
 10 23  1  0
M  END
>  <MOL_ID>
molbank-2020-M1173-s009-mod

>  <DOI>
10.3390/M1173

$$$$

File : molbank-2020-M1173-s008.mol

 27 29  0  0  0  0  0  0  0  0999 V2000
   -1.2228    0.9874    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2522   -0.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0772   -0.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4897    0.2729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0772    0.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2522    0.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8397    0.2729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6292   -1.0546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3829   -0.7191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2966    0.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9097    0.6535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0147    0.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3978   -0.4415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3978    0.9874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2228   -0.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6353    0.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4603    0.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8728   -0.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4603   -1.1560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6353   -1.1560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6978   -0.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5228    1.2055    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3577    1.2665    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4618    0.0404    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5228   -0.4415    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6978   -1.2665    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6978    0.3835    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  3  8  2  0
  8  9  1  0
  9 10  2  0
 10  4  1  0
 10 11  1  0
  7 12  1  0
 12 13  1  0
 12 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 16  1  1  0
 18 21  1  0
 11 22  1  0
 11 23  1  0
 11 24  1  0
 21 25  1  0
 21 26  1  0
 21 27  1  0
M  END
>  <MOL_ID>
molbank-2020-M1173-s008

>  <DOI>
10.3390/M1173

$$$$

File : molbank-2020-M1173-s008-mod.mol

 27 29  0  0  0  0  0  0  0  0999 V2000
    4.0618    2.1718    2.2800 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0337    1.0838    0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6044    1.5798   -1.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7008    2.3746   -1.3768 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4757    2.8764   -0.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1667    2.0252    0.9945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7111    1.8292    1.0989 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1833    1.3543   -2.4918 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9532    1.9543   -3.3341 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8990    2.5909   -2.6924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0023    3.4121   -3.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0171    2.3169    2.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2956    2.0391    2.2731 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5753    3.0076    2.9768 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9940    2.4610    3.4117 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3830    2.5207    3.3948 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0684    2.9433    4.5194 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3738    3.2944    5.6622 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9927    3.2307    5.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3013    2.8149    4.5612 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1237    3.7480    6.8881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0857    3.1301   -4.6760 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2180    3.0967   -2.6921 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7274    4.7720   -3.1286 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4196    2.6406    7.6902 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3131    4.3751    6.5018 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3346    4.6495    7.6105 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  3  8  2  0
  8  9  1  0
  9 10  2  0
 10  4  1  0
 10 11  1  0
  7 12  1  0
 12 13  1  0
 12 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 16  1  1  0
 18 21  1  0
 11 22  1  0
 11 23  1  0
 11 24  1  0
 21 25  1  0
 21 26  1  0
 21 27  1  0
M  END
>  <MOL_ID>
molbank-2020-M1173-s008-mod

>  <DOI>
10.3390/M1173

$$$$

File : molbank-2020-M1173-s007.mol

 25 27  0  0  0  0  0  0  0  0999 V2000
   -2.4603    0.9322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2853    0.9322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6978    0.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2853   -0.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4603   -0.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4272    0.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2522    0.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6647    0.9322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2522    1.6466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4272    1.6466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0147    0.9322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8042   -0.3954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5579   -0.0599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4716    0.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0847    1.3127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8103    0.9322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2228    0.2177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2228    1.6466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0478    0.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0478   -1.2113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4603   -1.9257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2228   -1.2113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6978    1.8647    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5327    1.9257    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368    0.6996    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  6  1  0
  7 12  2  0
 12 13  1  0
 13 14  2  0
 14  8  1  0
 14 15  1  0
 11 16  1  0
 16 17  1  0
 16 18  2  0
 17 19  1  0
 19  1  2  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5 19  1  0
  5 20  1  0
 20 21  1  0
 20 22  1  0
 15 23  1  0
 15 24  1  0
 15 25  1  0
M  END
>  <MOL_ID>
molbank-2020-M1173-s007

>  <DOI>
10.3390/M1173

$$$$

File : molbank-2020-M1173-s007-mod.mol

 25 27  0  0  0  0  0  0  0  0999 V2000
   -0.1070    1.2480   -0.6042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0889    1.9385   -0.6395 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1842    3.1889   -0.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0835    3.7524    0.5619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1147    3.0670    0.6010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8869   -0.1900   -0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8446   -0.9069    0.9031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5846   -2.1111    1.4728 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3527   -2.8790    1.2975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6165   -2.3730    0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5976   -0.9024    0.0630 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0222   -0.5330    1.2984 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5191   -1.4330    2.0765 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6706   -2.4199    2.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8701   -3.6677    3.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4353   -0.2251    0.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4300    1.1189    0.0440 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3916   -0.8265    0.3101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2155    1.8134    0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3134    3.6813    1.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0337    3.8314    2.7736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5917    5.0577    0.6695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2222   -3.7934    3.3666 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4685   -4.7835    2.2880 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1047   -3.5845    4.1983 F   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  6  1  0
  7 12  2  0
 12 13  1  0
 13 14  2  0
 14  8  1  0
 14 15  1  0
 11 16  1  0
 16 17  1  0
 16 18  2  0
 17 19  1  0
 19  1  2  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5 19  1  0
  5 20  1  0
 20 21  1  0
 20 22  1  0
 15 23  1  0
 15 24  1  0
 15 25  1  0
M  END
>  <MOL_ID>
molbank-2020-M1173-s007-mod

>  <DOI>
10.3390/M1173

$$$$

File : molbank-2020-M1173-s006.mol

 24 26  0  0  0  0  0  0  0  0999 V2000
    0.4272   -0.5140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2522   -0.5140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6647    0.2005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2522    0.9150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4272    0.9150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0147    0.2005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8042   -1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0847    0.5811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8103    0.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2228   -0.5140    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2228    0.9150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5579   -0.7915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4716    0.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0478   -0.5140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4603    0.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2853    0.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6978   -0.5140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2853   -1.2284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4603   -1.2284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0478    0.9150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6978    1.1331    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5327    1.1941    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368   -0.0321    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3878    1.2284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  2  7  2  0
  7 12  1  0
 12 13  2  0
 13  3  1  0
 13  8  1  0
  6  9  1  0
  9 10  1  0
  9 11  2  0
 10 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 15 20  1  0
  8 23  1  0
  8 21  1  0
  8 22  1  0
 20 24  1  0
M  END
>  <MOL_ID>
molbank-2020-M1173-s006

>  <DOI>
10.3390/M1173

$$$$

File : molbank-2020-M1173-s006-mod.mol

 24 26  0  0  0  0  0  0  0  0999 V2000
   -4.9154    5.0945    0.3916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9140    5.7916   -0.5007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6947    7.0000   -1.0785 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4734    7.7920   -0.9406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6903    7.3019    0.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6433    5.8320    0.2719 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0954    5.3943   -0.8605 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0563    8.5294   -2.5978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4710    5.1774    0.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4572    3.8342    0.0459 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4257    5.7986    0.1498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6328    6.2836   -1.6238 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8081    7.2867   -1.7823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2365    3.1457    0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1334    1.8843    0.6009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0770    1.2108    0.5766 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1761    1.7858   -0.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0731    3.0357   -0.6162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1294    3.7164   -0.5912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2169    1.3174    1.1958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6546    9.6537   -1.8686 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3246    8.4598   -3.7882 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4200    8.6283   -2.8938 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0359    0.0243    1.7764 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  2  7  2  0
  7 12  1  0
 12 13  2  0
 13  3  1  0
 13  8  1  0
  6  9  1  0
  9 10  1  0
  9 11  2  0
 10 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 15 20  1  0
  8 23  1  0
  8 21  1  0
  8 22  1  0
 20 24  1  0
M  END
>  <MOL_ID>
molbank-2020-M1173-s006-mod

>  <DOI>
10.3390/M1173

$$$$

File : molbank-2020-M1173-s005.mol

 24 26  0  0  0  0  0  0  0  0999 V2000
    0.6726   -0.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3871   -0.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3871    0.8591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6726    0.4466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5586   -1.5979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3791   -1.6841    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7147   -0.9304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5217   -0.7589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0418    0.8591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7563    0.4466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0418    1.6841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1853    0.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8997    0.8591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6142    0.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6142   -0.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8997   -0.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1853   -0.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4708    0.8591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3286    0.8591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1016   -0.3784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1016    0.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3286   -0.5874    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3501    0.0481    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6932   -1.5659    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2 20  1  0
 20 21  1  0
 21  3  1  0
  3  4  1  0
  4  1  1  0
  2  5  2  0
  5  6  1  0
  6  7  2  0
  7 20  1  0
  7  8  1  0
  4  9  1  0
  9 10  1  0
  9 11  2  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 12 18  1  0
 18 10  1  0
 14 19  1  0
  8 23  1  0
  8 24  1  0
  8 22  1  0
M  END
>  <MOL_ID>
molbank-2020-M1173-s005

>  <DOI>
10.3390/M1173

$$$$

File : molbank-2020-M1173-s005-mod.mol

 24 26  0  0  0  0  0  0  0  0999 V2000
   -2.8784    2.0951    0.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9987    2.0161   -1.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7336    1.5846    1.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1812    1.3689    1.1112 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2798    2.3453   -2.4144 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2502    2.1373   -3.1620 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2683    1.6626   -2.4397 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1063    1.2897   -2.9322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8505    0.5319    1.9284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1910    0.4279    1.8352 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2450   -0.1295    2.7495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4014   -0.3452    2.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9526   -1.2685    1.6038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3025   -1.2202    1.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1010   -0.2492    1.8833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5497    0.6741    2.7523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2011    0.6231    3.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9300   -0.3979    2.7935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9033   -2.2265    0.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7174    1.5688   -1.1722 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0095    1.0876    0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2158   -0.1034   -2.9989 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3096    1.8349   -4.2044 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0696    1.7914   -2.0504 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2 20  1  0
 20 21  1  0
 21  3  1  0
  3  4  1  0
  4  1  1  0
  2  5  2  0
  5  6  1  0
  6  7  2  0
  7 20  1  0
  7  8  1  0
  4  9  1  0
  9 10  1  0
  9 11  2  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 12 18  1  0
 18 10  1  0
 14 19  1  0
  8 23  1  0
  8 24  1  0
  8 22  1  0
M  END
>  <MOL_ID>
molbank-2020-M1173-s005-mod

>  <DOI>
10.3390/M1173

$$$$

File : molbank-2020-M1173-s004.mol

 24 26  0  0  0  0  0  0  0  0999 V2000
    0.4272   -0.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2522   -0.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6647    0.5749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2522    1.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0147    0.5749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8042   -0.7527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5579   -0.4171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4716    0.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0847    0.9554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4272    1.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8103    0.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2228   -0.1396    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2228    1.2894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0478   -0.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4603    0.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2853    0.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6978   -0.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2853   -0.8541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4603   -0.8541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0478    1.2894    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6978   -1.5685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6978    1.5074    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5327    1.5685    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368    0.3423    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4 10  1  0
 10  5  1  0
  5  1  1  0
  2  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  5 11  1  0
 11 12  1  0
 11 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 15 20  1  0
 18 21  1  0
  9 22  1  0
  9 23  1  0
  9 24  1  0
M  END
>  <MOL_ID>
molbank-2020-M1173-s004

>  <DOI>
10.3390/M1173

$$$$

File : molbank-2020-M1173-s004-mod.mol

 24 26  0  0  0  0  0  0  0  0999 V2000
   -0.0187    1.1064   -0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6655    1.4394    1.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8095    2.1630    1.4361 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5803    2.7120    0.3214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9800    1.4758   -1.0610 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2813    1.1183    2.5133 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1085    1.6027    3.3755 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0608    2.2528    2.7573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2208    2.9674    3.4013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6956    2.7541   -0.9303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1966    0.6649   -2.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4575   -0.4515   -2.2701 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0589    0.9404   -2.9273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6128   -1.2411   -3.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1574   -2.5548   -3.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3179   -3.3327   -4.5573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9205   -2.8013   -5.6826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3686   -1.4931   -5.6784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2167   -0.7122   -4.5490 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4360   -3.0722   -2.3271 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0242   -0.9186   -6.9076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9657    3.1344    4.7667 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3879    4.2202    2.8015 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3856    2.2109    3.2337 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4 10  1  0
 10  5  1  0
  5  1  1  0
  2  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  5 11  1  0
 11 12  1  0
 11 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 15 20  1  0
 18 21  1  0
  9 22  1  0
  9 23  1  0
  9 24  1  0
M  END
>  <MOL_ID>
molbank-2020-M1173-s004-mod

>  <DOI>
10.3390/M1173

$$$$

File : molbank-2020-M1173-s003.mol

 28 31  0  0  0  0  0  0  0  0999 V2000
   -4.5228   -1.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6978   -1.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6647   -0.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4897   -0.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9022    0.2176    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4897    0.9322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6647    0.9322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2522    0.2176    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0417   -1.1098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7953   -0.7743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7090    0.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3221    0.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4272    0.2176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0147   -0.4968    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0147    0.9322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8103   -0.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2228    0.2176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0478    0.2176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4603   -0.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0478   -1.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2228   -1.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2853   -0.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6978    0.2176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5228    0.2176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9353   -0.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9353    1.1502    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7701    1.2112    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8742   -0.0149    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  3  1  0
  4  9  2  0
  9 10  1  0
 10 11  2  0
 11  5  1  0
 19 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25  1  1  0
  1  2  2  0
  2 22  1  0
 11 12  1  0
  8 13  1  0
 13 14  1  0
 13 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 12 26  1  0
 12 27  1  0
 12 28  1  0
M  END
>  <MOL_ID>
molbank-2020-M1173-s003

>  <DOI>
10.3390/M1173

$$$$

File : molbank-2020-M1173-s003-mod.mol

 28 31  0  0  0  0  0  0  0  0999 V2000
   -3.8227    5.7872    0.7168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6184    5.1133    0.7019 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7538   -0.3460   -0.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8674   -0.8386    0.5319 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7868   -0.0247    1.1102 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8307    1.4304    0.9727 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0058    1.8462   -0.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7246    1.1241   -0.2403 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1404   -2.0548    0.8914 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1792   -2.0534    1.6549 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6092   -0.8281    1.8138 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8003   -0.3962    2.6297 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5569    1.7869   -0.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4012    1.1021   -0.0148 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5460    3.0028   -0.1177 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1821    1.7870    0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0594    1.2252   -0.5876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1422    1.9011   -0.5710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2329    3.1439    0.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1055    3.7052    0.6514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0952    3.0280    0.6277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5259    3.8708    0.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6540    3.3110   -0.5193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8544    3.9915   -0.4938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9392    5.2269    0.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5920   -1.5110    2.9255 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.5535    0.5305    1.9009 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.3612    0.1930    3.8202 F   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  3  1  0
  4  9  2  0
  9 10  1  0
 10 11  2  0
 11  5  1  0
 19 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25  1  1  0
  1  2  2  0
  2 22  1  0
 11 12  1  0
  8 13  1  0
 13 14  1  0
 13 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 12 26  1  0
 12 27  1  0
 12 28  1  0
M  END
>  <MOL_ID>
molbank-2020-M1173-s003-mod

>  <DOI>
10.3390/M1173

$$$$

File : molbank-2020-M1173-s002.mol

 24 26  0  0  0  0  0  0  0  0999 V2000
    1.0459   -0.4969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8709   -0.4969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2834    0.2176    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8709    0.9322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0459    0.9322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6334    0.2176    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230   -1.1099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1766   -0.7743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0904    0.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7035    0.5982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1916    0.2176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6041   -0.4969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6041    0.9322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291   -0.4969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8416    0.2176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6666    0.2176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0791   -0.4969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6666   -1.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8416   -1.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9041   -0.4969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3166   -1.2112    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.3166    1.1503    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1515    1.2112    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2556   -0.0150    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  2  7  2  0
  7  8  1  0
  8  9  2  0
  9  3  1  0
  9 10  1  0
  6 11  1  0
 11 12  1  0
 11 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 17 20  1  0
 20 21  1  0
 10 22  1  0
 10 23  1  0
 10 24  1  0
M  END
>  <MOL_ID>
molbank-2020-M1173-s002

>  <DOI>
10.3390/M1173

$$$$

File : molbank-2020-M1173-s002-mod.mol

 24 26  0  0  0  0  0  0  0  0999 V2000
    4.7597   -0.3344   -0.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8749   -0.8235    0.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7917   -0.0067    1.1103 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8310    1.4485    0.9729 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0048    1.8617   -0.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7259    1.1356   -0.2402 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1517   -2.0389    0.8914 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1905   -2.0342    1.6550 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6166   -0.8075    1.8140 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8063   -0.3718    2.6299 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5561    1.7947   -0.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4026    1.1063   -0.0146 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5413    3.0105   -0.1178 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1804    1.7876    0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0613    1.2281   -0.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1421    1.9057   -0.5779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2359    3.1350    0.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1234    3.6947    0.6492 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0842    3.0247    0.6303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5519    3.8689    0.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6735    4.9296   -1.3820 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6016   -1.4842    2.9257 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.5566    0.5573    1.9011 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.3653    0.2159    3.8204 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  2  7  2  0
  7  8  1  0
  8  9  2  0
  9  3  1  0
  9 10  1  0
  6 11  1  0
 11 12  1  0
 11 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 17 20  1  0
 20 21  1  0
 10 22  1  0
 10 23  1  0
 10 24  1  0
M  END
>  <MOL_ID>
molbank-2020-M1173-s002-mod

>  <DOI>
10.3390/M1173

$$$$

File : molbank-2020-M1171-s002.mol

 30 34  0  0  0  0  0  0  0  0999 V2000
   -2.9077    2.3467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0513    1.5343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4196    1.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6442    1.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5006    2.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1323    2.6285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9160    0.8979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3222    1.4707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6836    2.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2959    2.9406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5286    2.9690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9655    2.2692    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7900    2.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8392    0.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1776    3.0259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0147    0.8411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6270    0.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0639   -0.5870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8884   -0.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2760    0.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8361   -1.3799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5198   -1.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1702   -1.3340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0944   -1.7412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0365   -2.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7202   -3.0259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -2.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7052   -2.9255    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2268    1.5978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0513    1.6262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 15  2  0
 14 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 14  1  0
 18 21  1  0
 21 22  2  0
 22 23  1  0
 23 19  1  0
 21 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 25 28  1  0
 13 29  1  0
 29 30  1  0
 29 14  1  0
M  END
>  <MOL_ID>
molbank-2020-M1171-s002

>  <DOI>
10.3390/M1171

$$$$

File : molbank-2020-M1171-s002-mod.mol

 30 34  0  0  0  0  0  0  0  0999 V2000
   -6.2121    0.1783    3.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3543   -0.4498    2.9617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6354   -0.4683    1.6129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7674    0.1481    0.7179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6078    0.7786    1.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3458    0.7905    2.5765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7667    0.2990   -0.6507 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6593    1.0017   -1.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9203    1.3241    0.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6255    2.0952    0.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4492    1.1169    0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1906    1.8666    0.0178 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0144    1.2086    0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4389    1.0162   -0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5923    0.1084    1.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6476   -0.7786    1.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5622   -0.7607   -0.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4087    0.1578   -1.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3339    1.0412   -1.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7700   -1.5488   -0.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2685   -1.0559   -1.5557 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4399   -0.0340   -1.9851 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4250   -2.5918    0.3100 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5654   -3.1356   -0.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0592   -2.6491   -1.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4196   -1.6185   -2.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3850   -4.4341    0.5668 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2803    1.9798    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3614    2.8537    1.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 15  2  0
 14 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 14  1  0
 18 21  1  0
 21 22  2  0
 22 23  1  0
 23 19  1  0
 21 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 25 28  1  0
 13 29  1  0
 29 30  1  0
 29 14  1  0
M  END
>  <MOL_ID>
molbank-2020-M1171-s002-mod

>  <DOI>
10.3390/M1171

$$$$

File : molbank-2020-M1170-s002.mol

 17 16  0  0  0  0  0  0  0  0999 V2000
   -0.0830    1.3833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6514    2.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3858    1.4135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0729    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6716    0.0855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3758    0.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6514    2.7917    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.0800    2.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8576    2.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5971   -1.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1343   -1.8360    0.0000 Cu  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6977   -2.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8989   -0.7294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0800   -2.7917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2792   -1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4954   -1.8561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2902   -1.8561    0.0000 Cu  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  0
  1  4  1  0
  4  5  1  0
  3  6  1  0
  6  5  1  0
  7  2  2  0
  3  8  1  0
  1  9  1  0
 10 11  1  0
 11 12  1  0
 10 13  3  0
 12 14  3  0
 11 15  1  0
 15 16  3  0
 16 17  1  0
M  CHG  2   7   1  17  -1
M  END
>  <MOL_ID>
molbank-2020-M1170-s002

>  <DOI>
10.3390/M1170

$$$$

File : molbank-2020-M1170-s002-mod.mol

 17 16  0  0  0  0  0  0  0  0999 V2000
   -0.0179    1.4675    0.0101 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2041    2.1226    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1717    1.6150   -0.8517 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9392   -0.4754   -1.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3228    0.1523   -0.9114 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4312    3.1609    0.7565 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.0114    2.5005   -1.6623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2800    2.2114    0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8557    9.2967    5.7628 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8333   10.9466    5.7718 Cu  0  0  0  0  0  0  0  0  0  0  0  0
   13.2509   11.7909    5.7628 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8711    8.1609    5.7565 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2268   12.3723    5.7566 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3933   11.7521    5.7830 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3775   12.3203    5.7909 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0114   11.5067    5.7930 Cu  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  0
  1  4  1  0
  4  5  1  0
  3  6  1  0
  6  5  1  0
  7  2  2  0
  3  8  1  0
  1  9  1  0
 10 11  1  0
 11 12  1  0
 10 13  3  0
 12 14  3  0
 11 15  1  0
 15 16  3  0
 16 17  1  0
M  CHG  2   7   1  17  -1
M  END
>  <MOL_ID>
molbank-2020-M1170-s002-mod

>  <DOI>
10.3390/M1170

$$$$

File : molbank-2020-M1169-s002.mol

 38 41  0  0  0  0  0  0  0  0999 V2000
   -1.0696    0.0116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0441   -0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2456   -1.0648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2733   -0.3102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2725    0.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0703   -0.0118    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0449    0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2463    1.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7520    0.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7526   -0.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5552    0.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2750   -0.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2276   -1.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4472   -1.7201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7388   -1.2973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5547   -0.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2747    0.3837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2272    1.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4466    1.7201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7381    1.2972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9014    1.6541    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9016   -1.6537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6077   -1.3177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1071   -1.7508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6084    1.3175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1078    1.7506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6807    0.7441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9086    0.0131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3839   -2.4471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1391   -1.7384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6802   -0.7440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9086   -0.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3833    2.4471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1383    1.7381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8542    2.3446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5093    1.2881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8544   -2.3443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5093   -1.2876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  5  1  1  0
  1  9  1  0
  2  3  2  0
  2 23  1  0
  3  4  1  0
  3 24  1  0
  5  4  2  0
  4  6  1  0
  8  5  1  0
  7  6  1  0
  6 10  1  0
  7  8  2  0
  7 25  1  0
  8 26  1  0
  9 16  1  0
  9 20  2  0
 10 11  1  0
 10 15  2  0
 11 12  2  0
 11 27  1  0
 12 13  1  0
 12 28  1  0
 13 14  2  0
 13 22  1  0
 14 15  1  0
 14 29  1  0
 15 30  1  0
 16 17  2  0
 16 31  1  0
 17 18  1  0
 17 32  1  0
 18 19  2  0
 18 21  1  0
 19 20  1  0
 19 33  1  0
 20 34  1  0
 21 35  1  0
 21 36  1  0
 22 37  1  0
 22 38  1  0
M  END
>  <MOL_ID>
molbank-2020-M1169-s002

>  <DOI>
10.3390/M1169

$$$$

File : molbank-2020-M1169-s002-mod.mol

 38 41  0  0  0  0  0  0  0  0999 V2000
    2.2911    6.4260    1.3963 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0134    5.6318    2.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7820    4.3401    1.9471 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8701    4.3005    0.8692 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5729    5.6149    0.5407 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1568    3.4896    0.0093 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4223    4.2835   -0.8320 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6552    5.5752   -0.5323 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2718    7.8285    1.4035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1761    2.0870    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0166    1.3763    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143   -0.6820   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4073    0.0292   -0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3880    1.4096   -0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0655    8.5138    2.5933 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0465    9.8942    2.6007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2339   10.5975    1.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4403    9.9117    0.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4648    8.5314    0.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2143   11.9960    1.4248 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2335   -2.0805   -0.0205 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6688    5.9854    3.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2171    3.4848    2.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2373    3.9298   -1.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2172    6.4304   -1.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9592    1.9035    0.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9258   -0.5568    0.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3500   -0.4977   -0.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3157    1.9626   -0.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9195    7.9668    3.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8864   10.4272    3.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5860   10.4584   -0.6923 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6301    7.9982   -0.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0698   12.4749    2.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3452   12.4871    0.5986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4003   -2.5771   -0.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0801   -2.5539   -0.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  5  1  1  0
  1  9  1  0
  2  3  2  0
  2 23  1  0
  3  4  1  0
  3 24  1  0
  5  4  2  0
  4  6  1  0
  8  5  1  0
  7  6  1  0
  6 10  1  0
  7  8  2  0
  7 25  1  0
  8 26  1  0
  9 16  1  0
  9 20  2  0
 10 11  1  0
 10 15  2  0
 11 12  2  0
 11 27  1  0
 12 13  1  0
 12 28  1  0
 13 14  2  0
 13 22  1  0
 14 15  1  0
 14 29  1  0
 15 30  1  0
 16 17  2  0
 16 31  1  0
 17 18  1  0
 17 32  1  0
 18 19  2  0
 18 21  1  0
 19 20  1  0
 19 33  1  0
 20 34  1  0
 21 35  1  0
 21 36  1  0
 22 37  1  0
 22 38  1  0
M  END
>  <MOL_ID>
molbank-2020-M1169-s002-mod

>  <DOI>
10.3390/M1169

$$$$

File : molbank-2020-M1168-s002.mol

 24 26  0  0  0  0  0  0  0  0999 V2000
    2.5007   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7697    0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0553   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5007   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5007   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.2375    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.3572    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.2151   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  1 10  1  0
  5 10  2  0
  4 11  2  0
 12 13  2  0
 12 14  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 15 20  2  0
 12 15  1  0
  8 12  1  0
 21 22  2  0
 21 23  1  0
  7 21  1  0
 18 24  1  0
M  CHG  2  21   1  23  -1
M  END
>  <MOL_ID>
molbank-2020-M1168-s002

>  <DOI>
10.3390/M1168

$$$$

File : molbank-2020-M1168-s002-mod.mol

 24 26  0  0  0  0  0  0  0  0999 V2000
    3.0414    4.5517    0.5013 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6593    3.6398    1.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0172    2.6989    1.9290 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6651    2.6664    1.9794 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9345    3.6891    1.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4576    3.7465    1.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0910    4.7231    0.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3541    5.6475   -0.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0220    5.6075   -0.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6872    4.6273    0.4756 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0767    1.8261    2.6347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1908    6.8858   -1.1937 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2199    7.4630   -2.0559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3921    6.2903   -1.6643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6715    8.1524   -0.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7097    8.9314    0.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0868    9.9250    1.4324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4258   10.1402    1.7001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3877    9.3615    1.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0107    8.3708    0.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5697    4.7881    0.4540 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.2245    3.7611    0.4522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1318    5.8686    0.4439 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.8369   11.2235    2.6637 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  1 10  1  0
  5 10  2  0
  4 11  2  0
 12 13  2  0
 12 14  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 15 20  2  0
 12 15  1  0
  8 12  1  0
 21 22  2  0
 21 23  1  0
  7 21  1  0
 18 24  1  0
M  CHG  2  21   1  23  -1
M  END
>  <MOL_ID>
molbank-2020-M1168-s002-mod

>  <DOI>
10.3390/M1168

$$$$

File : molbank-2020-M1167-s002.mol

 37 41  0  0  0  0  0  0  0  0999 V2000
   -0.5730    1.6611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1415    1.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8560    1.6611    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.1415    0.4236    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8560    2.4861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5704    1.2486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8132    2.1707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8560    0.0111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4716   -0.1285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1361   -0.8821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6844   -0.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0969   -1.5104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9219   -1.5104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3344   -2.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1414   -2.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2276   -1.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4740   -0.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8951   -0.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8088    0.0726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0552    0.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3877   -0.0768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0795   -3.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6315   -3.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4385   -3.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6934   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4731    1.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2804    1.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0878    1.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4731    0.3164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2804    2.6469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0878    3.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8951    2.6469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8951    1.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9060    3.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7133    3.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4706    1.6611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2779    1.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  3  5  2  0
  3  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  1  0
  9 10  2  0
 10 11  1  0
 11  8  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 13  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 17  1  0
 14 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 15  1  0
  1 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  2  0
 27 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 28  2  0
  7 34  1  0
 34 35  1  0
  6 36  1  0
 36 37  1  0
M  END
>  <MOL_ID>
molbank-2020-M1167-s002

>  <DOI>
10.3390/M1167

$$$$

File : molbank-2020-M1167-s002-mod.mol

 37 41  0  0  0  0  0  0  0  0999 V2000
    6.7729    6.0071    3.3555 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8889    5.2377    4.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9304    6.3800    5.2832 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.9716    4.4342    3.4226 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0354    7.1967    4.4333 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0497    5.5342    6.3325 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9383    7.3464    6.0848 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2357    3.9261    2.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7783    4.0850    3.7555 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2437    3.3837    2.8190 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1206    3.2599    1.8164 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9105    2.5189    0.5210 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5193    1.1364    0.8072 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4004    0.0810    0.9609 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6583   -1.0800    1.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2396   -0.6784    1.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2159    0.6993    0.9620 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0479   -1.3718    1.4221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1536   -0.6998    1.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1791    0.6622    1.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9925    1.3604    0.9034 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7886    0.0026    0.9001 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4208   -1.2059    1.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6854   -2.3525    1.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3100   -2.2952    1.4206 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0924    6.0777    3.6212 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9665    6.9427    2.8005 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3333    7.0180    3.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5637    5.4300    4.5355 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4294    7.6832    1.7463 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2498    8.4918    0.9871 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6039    8.5620    1.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1434    7.8268    2.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4919    8.4225    6.9121 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7020    9.1335    7.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1103    6.1375    7.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4499    5.0538    8.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  3  5  2  0
  3  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  1  0
  9 10  2  0
 10 11  1  0
 11  8  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 13  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 17  1  0
 14 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 15  1  0
  1 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  2  0
 27 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 28  2  0
  7 34  1  0
 34 35  1  0
  6 36  1  0
 36 37  1  0
M  END
>  <MOL_ID>
molbank-2020-M1167-s002-mod

>  <DOI>
10.3390/M1167

$$$$

File : molbank-2020-M1166-s001.mol

 27 28  0  0  1  0  0  0  0  0  1 V2000
   16.4154   -5.4186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4154   -6.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5672   -7.4137    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7190   -6.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2636   -7.4137    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8699   -7.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0217   -6.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1735   -7.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3253   -6.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4771   -7.4137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1155   -6.7515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9674   -7.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3253   -5.4232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1155   -5.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2636   -4.7628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2590   -3.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1735   -8.7392    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.0254   -9.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8782   -8.7392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0254  -10.7269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8736  -11.3919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8736  -12.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0254  -13.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1772  -12.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1772  -11.3919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6252   -6.7515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7723   -7.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 11  2  0  0  0  0
 11 12  1  0  0  0  0
  9 13  2  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
  1 15  1  0  0  0  0
 15 16  1  0  0  0  0
  8 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 10 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2020-M1166-s001

>  <DOI>
10.3390/M1166

$$$$

File : molbank-2020-M1166-s001-mod.mol

 27 28  0  0  1  0  0  0  0  0  1 V2000
   -0.7553   -6.2799   -6.1688 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0720   -6.4347   -4.8916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3260   -5.3155   -4.1181 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6776   -5.4668   -2.7040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1460   -7.6353   -4.3360 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9058   -4.0865   -2.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2731   -4.2446   -0.6078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5013   -2.8643    0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9818   -3.0238    1.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1224   -3.6849    1.6831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9146   -8.7254   -5.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0064  -10.0875   -4.4102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3403   -2.5565    2.3420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5807   -8.5996   -6.3879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5066   -7.3286   -6.9357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467   -7.1436   -8.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2445   -2.1114    0.0031 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2662   -0.7638    0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3285   -0.1731    0.0243 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0169    1.3915    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1702    2.0945    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3776    1.4190   -0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4034    0.0357   -0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2235   -0.6793   -0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5241   -3.7998    3.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8376   -4.5795    3.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 11  2  0  0  0  0
 11 12  1  0  0  0  0
  9 13  2  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
  1 15  1  0  0  0  0
 15 16  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 10 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2020-M1166-s001-mod

>  <DOI>
10.3390/M1166

$$$$

File : molbank-2020-M1165-s002.mol

 22 24  0  0  0  0  0  0  0  0999 V2000
   -0.6348   -0.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6348   -0.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0797   -1.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7942   -0.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7942   -0.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0797    0.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5788   -1.1634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0637   -0.4960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5788    0.1714    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.8337    0.9561    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0797    1.1540    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6348    1.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7210    2.3870    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5280    2.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9405    1.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3884    1.2309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0797   -2.1460    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.6348   -2.5585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7942   -2.5585    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.3492    0.3290    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.3492    1.1540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0637   -0.0835    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
 17 18  2  0
 17 19  1  0
  3 17  1  0
 20 21  2  0
 20 22  1  0
  1 20  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  2  0
  4  7  2  0
  7  8  1  0
  8  9  1  0
  9  5  2  0
  9 10  1  0
  6 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 12  2  0
M  CHG  6   9   1  10  -1  17   1  19  -1  20   1  22  -1
M  END
>  <MOL_ID>
molbank-2020-M1165-s002

>  <DOI>
10.3390/M1165

$$$$

File : molbank-2020-M1165-s002-mod.mol

 22 24  0  0  0  0  0  0  0  0999 V2000
    0.3842   -2.6989   -0.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5985   -4.0527   -0.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4171   -4.9524    0.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7245   -4.4935    0.4826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0003   -3.0383    0.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9006   -2.1398    0.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8986   -4.9934    0.7876 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7038   -4.0888    0.8814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2787   -2.9678    0.6840 N   0  3  0  0  0  0  0  0  0  0  0  0
   -4.0427   -1.7770    0.7417 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.0986   -0.8083    0.0036 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2313   -0.0699    1.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3078   -0.7196    2.7750 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4589    0.8611    3.4109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4429    1.7577    2.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3215    1.2381    1.1910 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1206   -6.4017    0.3068 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.1017   -6.8354    0.0781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0793   -7.2568    0.5970 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.5146   -1.8041   -0.4910 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.6857   -2.3147   -0.8109 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3489   -0.4977   -0.4717 O   0  5  0  0  0  0  0  0  0  0  0  0
 17 18  2  0
 17 19  1  0
  3 17  1  0
 20 21  2  0
 20 22  1  0
  1 20  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  2  0
  4  7  2  0
  7  8  1  0
  8  9  1  0
  9  5  2  0
  9 10  1  0
  6 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 12  2  0
M  CHG  6   9   1  10  -1  17   1  19  -1  20   1  22  -1
M  END
>  <MOL_ID>
molbank-2020-M1165-s002-mod

>  <DOI>
10.3390/M1165

$$$$

File : molbank-2020-M1164-s002.mol

 21 22  0  0  1  0  0  0  0  0  1 V2000
    7.2267   -8.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9413   -7.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1942   -6.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7438   -7.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8810   -4.5664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7505   -7.0721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1731   -8.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9346   -3.3616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6951   -3.3423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3129   -9.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2088   -9.1342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7047   -8.5596    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9502   -9.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4461   -8.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6916  -10.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1874   -9.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4329  -10.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6999  -11.1505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6964   -7.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1923   -6.8359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4426   -5.2532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  1  0  0  0
  5  4  1  1  0  0  0
  5  3  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  4  1  1  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  4 10  1  0  0  0  0
  7 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 18  2  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2020-M1164-s002

>  <DOI>
10.3390/M1164

$$$$

File : molbank-2020-M1164-s002-mod.mol

 21 22  0  0  1  0  0  0  0  0  1 V2000
   -4.8954    1.1684    4.9092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8245    0.1501    4.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1082    0.8110    2.7835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7419    2.3379    3.8894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1465    2.3272    3.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7390    0.7623    2.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8588    1.7629    2.7730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1882    3.2489    1.9692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2804    2.6316    4.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2901    3.6777    4.4739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6425    2.0649    2.5122 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9783    1.4404    1.4484 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6977    1.7584    1.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0168    1.0867    0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4464    1.6236   -0.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2382    1.1852    1.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6301    1.8193    1.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1202    2.5853    1.8477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7248    1.3786   -1.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0722    0.5977   -2.4190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8897    0.7872   -3.6984 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  5  4  1  0  0  0  0
  5  3  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  4  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  4 10  1  0  0  0  0
  7 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 18  2  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2020-M1164-s002-mod

>  <DOI>
10.3390/M1164

$$$$

File : molbank-2020-M1163-s001.mol

 15 16  0  0  0  0  0  0  0  0999 V2000
   -0.7567   -0.3143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0683   -0.3143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1692   -1.1147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5858   -1.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4104   -1.1147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9937   -0.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1249   -1.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4465   -0.5313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5776   -1.5272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3401    0.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9276    0.9836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3401    1.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1651    1.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5776    0.9836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1651    0.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  2  5  1  0
  5  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  1 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
M  END
>  <MOL_ID>
molbank-2020-M1163-s001

>  <DOI>
10.3390/M1163

$$$$

File : molbank-2020-M1163-s001-mod.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C  -1.445111 2.692241 -0.664168 0
M  V30 2 N  -1.516808 2.782882 0.626990 0
M  V30 3 O  -0.782921 1.599531 -1.098077 0
M  V30 4 C  -0.012706 1.085816 0.008011 0
M  V30 5 C  -0.816518 1.624331 1.216620 0
M  V30 6 C  -1.815445 0.579402 1.717788 0
M  V30 7 C  0.120267 2.066113 2.342748 0
M  V30 8 O  -2.618783 1.147070 2.754341 0
M  V30 9 O  -0.652383 2.556631 3.440220 0
M  V30 10 C  -2.035387 3.695219 -1.578460 0
M  V30 11 C  -1.921157 3.536783 -2.959669 0
M  V30 12 C  -2.473601 4.475373 -3.806842 0
M  V30 13 C  -3.139683 5.571785 -3.289050 0
M  V30 14 C  -3.255950 5.734782 -1.920180 0
M  V30 15 C  -2.713209 4.799924 -1.062638 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 10 1 1 10
M  V30 5 1 2 5
M  V30 3 1 3 4
M  V30 4 1 4 5
M  V30 6 1 5 6
M  V30 7 1 5 7
M  V30 8 1 6 8
M  V30 9 1 7 9
M  V30 11 2 10 11
M  V30 16 1 15 10
M  V30 12 1 11 12
M  V30 13 2 12 13
M  V30 14 1 13 14
M  V30 15 2 14 15
M  V30 END BOND
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2020-M1163-s001-mod

>  <DOI>
10.3390/M1163

$$$$

File : molbank-2020-M1162-s001.mol

 26 29  0  0  0  0            999 V2000
   -4.1652    1.9682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9188    1.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0051    0.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3376    0.3272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5840    0.6628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4977    1.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7588    0.4766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8450   -0.3439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7440    1.8188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4755    2.5989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0852    1.3224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4094    1.7956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6506    2.5844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9704    0.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2055    0.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5554    0.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6702    1.5212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0274    2.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7419    1.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3252    2.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9554    0.9434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7523    0.7299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3356    1.3133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1221    2.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1325    1.0997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7159    1.6831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 10 13  1  0  0  0  0
 10  9  2  0  0  0  0
  9 11  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 11 14  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 20 24  2  0  0  0  0
 20 19  1  0  0  0  0
 19 21  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2020-M1162-s001

>  <DOI>
10.3390/M1162

$$$$

File : molbank-2020-M1162-s001-mod.mol

 26 29  0  0  0  0            999 V2000
    1.6667   -2.1287   -3.7666 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7232   -3.1776   -4.6565 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9206   -3.4926   -5.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0655   -2.7477   -5.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0192   -1.6930   -4.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8156   -1.3712   -3.5074 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9721   -4.5321   -6.1606 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7595   -5.2556   -6.3799 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7600   -0.2473   -2.5638 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7426    0.5487   -2.2127 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5559    0.2429   -1.7853 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2038    1.3379   -0.9339 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4248    1.4261   -1.3330 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0401   -0.8200   -0.8235 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2605   -0.2243    0.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0812    1.2873    0.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4490    1.9428    0.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8880    2.9820    0.8473 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9730    3.6526    1.7807 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4638    4.2080    2.9687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3921    3.7439    1.4829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2460    4.3689    2.3638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7533    4.9188    3.5415 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6018    4.8358    3.8396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5989    5.5391    4.4040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9790    5.5890    4.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 10 13  1  0  0  0  0
 10  9  2  0  0  0  0
  9 11  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 11 14  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 20 24  2  0  0  0  0
 20 19  1  0  0  0  0
 19 21  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2020-M1162-s001-mod

>  <DOI>
10.3390/M1162

$$$$

File : molbank-2020-M1161-s002.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 N -0.357236 -2.062500 0.000000 0
M  V30 2 C 0.357236 -1.650000 0.000000 0
M  V30 3 C 0.357236 -0.825000 0.000000 0
M  V30 4 C -0.357236 -0.412500 0.000000 0
M  V30 5 C -1.071706 -0.825000 0.000000 0
M  V30 6 C -1.786177 -0.412500 0.000000 0
M  V30 7 C -2.500648 -0.825000 0.000000 0
M  V30 8 C -2.500648 -1.650000 0.000000 0
M  V30 9 C -1.786177 -2.062500 0.000000 0
M  V30 10 C -1.071706 -1.650000 0.000000 0
M  V30 11 N -0.357236 0.412500 0.000000 0
M  V30 12 C 0.357236 0.825000 0.000000 0
M  V30 13 C 1.071707 0.412500 0.000000 0
M  V30 14 C 1.786178 0.825000 0.000000 0
M  V30 15 C 1.786178 1.650000 0.000000 0
M  V30 16 C 1.071707 2.062500 0.000000 0
M  V30 17 C 0.357236 1.650000 0.000000 0
M  V30 18 C 2.500648 0.412500 0.000000 0
M  V30 19 F 2.500648 -0.412500 0.000000 0
M  V30 20 F 3.215119 0.825000 0.000000 0
M  V30 21 Br -3.215119 -0.412500 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 2 3 4
M  V30 4 1 4 5
M  V30 5 2 5 6
M  V30 6 1 6 7
M  V30 7 2 7 8
M  V30 8 1 8 9
M  V30 9 2 9 10
M  V30 10 1 1 10
M  V30 11 1 5 10
M  V30 12 1 4 11
M  V30 13 1 12 13
M  V30 14 2 13 14
M  V30 15 1 14 15
M  V30 16 2 15 16
M  V30 17 1 16 17
M  V30 18 2 12 17
M  V30 19 1 18 19
M  V30 20 1 18 20
M  V30 21 1 14 18
M  V30 22 1 11 12
M  V30 23 1 7 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2020-M1161-s002

>  <DOI>
10.3390/M1161

$$$$

File : molbank-2020-M1161-s002-mod.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 N  3.444499 1.972293 0.821193 0
M  V30 2 C  3.513028 3.282478 0.780831 0
M  V30 3 C  2.397994 4.067069 0.518543 0
M  V30 4 C  1.171574 3.462979 0.291095 0
M  V30 5 C  1.111045 2.049203 0.336984 0
M  V30 6 C  -0.091003 1.363374 0.118029 0
M  V30 7 C  -0.109179 0.000835 0.171826 0
M  V30 8 C  1.053387 -0.717781 0.441470 0
M  V30 9 C  2.237305 -0.081349 0.658324 0
M  V30 10 C  2.293955 1.321955 0.611255 0
M  V30 11 N  0.039440 4.219486 0.025985 0
M  V30 12 C  0.087060 5.611374 0.138834 0
M  V30 13 C  -0.541991 6.408770 -0.809336 0
M  V30 14 C  -0.493356 7.783892 -0.694514 0
M  V30 15 C  0.180558 8.367757 0.362835 0
M  V30 16 C  0.808032 7.577243 1.307926 0
M  V30 17 C  0.758491 6.200965 1.202308 0
M  V30 18 C  -1.175744 8.649559 -1.722139 0
M  V30 19 F  -0.627480 8.395684 -2.983946 0
M  V30 20 F  -2.544256 8.359724 -1.741416 0
M  V30 21 Br -1.731794 -0.924171 -0.123752 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 10 1 1 10
M  V30 2 1 2 3
M  V30 3 2 3 4
M  V30 4 1 4 5
M  V30 12 1 4 11
M  V30 5 2 5 6
M  V30 11 1 5 10
M  V30 6 1 6 7
M  V30 7 2 7 8
M  V30 23 1 7 21
M  V30 8 1 8 9
M  V30 9 2 9 10
M  V30 22 1 11 12
M  V30 13 1 12 13
M  V30 18 2 12 17
M  V30 14 2 13 14
M  V30 15 1 14 15
M  V30 21 1 14 18
M  V30 16 2 15 16
M  V30 17 1 16 17
M  V30 19 1 18 19
M  V30 20 1 18 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2020-M1161-s002-mod

>  <DOI>
10.3390/M1161

$$$$

File : molbank-2020-M1160-s002.mol

 19 22  0  0  0  0  0  0  0  0999 V2000
    2.0920   -0.5832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0920   -0.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5113   -0.5832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5131   -0.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0126    0.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5099   -0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5110   -0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0119   -0.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0027    0.2922    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002    0.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002   -0.2914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5021    0.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0033    0.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0064   -0.8612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5039   -0.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5114   -0.5696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5066    0.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0872    0.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0920   -0.5648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0
  1  2  1  0
  2  4  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
 12 13  2  0
 13 17  1  0
 16 14  1  0
 14 15  2  0
 15 12  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 16  1  0
M  END
>  <MOL_ID>
molbank-2020-M1160-s002

>  <DOI>
10.3390/M1160

$$$$

File : molbank-2020-M1160-s002-mod.mol

 19 22  0  0  0  0  0  0  0  0999 V2000
   -2.7346    1.6078    0.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7383    3.1366    0.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2271    1.7507    0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2308    3.1342    0.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0406    3.8372    0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1643    3.1608    0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1748    1.7785    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0126    1.0758    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7727    4.1108   -0.0019 Si  0  0  0  0  0  0  0  0  0  0  0  0
    2.5425    5.7313    0.8879 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0894    3.1118    0.8579 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2917    4.4375   -1.7664 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0961    3.5315   -2.4285 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2594    5.8301   -3.7116 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8751    5.5890   -2.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0639    4.9176   -4.3801 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4789    3.7702   -3.7413 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2455    3.2900   -4.9448 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7867    4.5585   -5.6511 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0
  1  2  1  0
  2  4  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
 12 13  2  0
 13 17  1  0
 16 14  1  0
 14 15  2  0
 15 12  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 16  1  0
M  END
>  <MOL_ID>
molbank-2020-M1160-s002-mod

>  <DOI>
10.3390/M1160

$$$$

File : molbank-2020-M1159-s001.mol

 33 36  0  0  0  0  0  0  0  0999 V2000
   -0.7145    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.4438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  5  7  2  0
  7  8  1  0
  1  9  2  0
  9 10  1  0
  6 11  2  0
  3 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 14  1  0
 10 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 10  1  0
  8 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29  8  1  0
 22 30  1  0
 30 31  1  0
 27 32  1  0
 32 33  1  0
M  END
>  <MOL_ID>
molbank-2020-M1159-s001

>  <DOI>
10.3390/M1159

$$$$

File : molbank-2020-M1159-s001-mod.mol

 33 36  0  0  0  0  0  0  0  0999 V2000
   -2.6372    3.9176   -1.3222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8649    3.0360   -1.4420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4348    1.6536   -1.6949 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6277    1.1201   -0.5942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3719    1.9573   -0.4487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5679    3.4259   -0.4217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1461    1.3975   -0.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0123   -0.0589   -0.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5245    5.0824   -1.9969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6641    5.5981   -2.7680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9042    4.1680    0.2823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5873    0.7861   -1.9724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1347   -0.6754   -1.9831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2872   -1.5430   -2.2606 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8569   -2.9258   -2.5135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0898   -3.8051   -2.7384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8593   -3.2712   -3.8193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2954   -1.9260   -3.6061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0747   -1.0276   -3.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9721    5.3838   -2.3169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0361    5.8694   -3.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8137    6.5716   -4.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5168    6.7872   -4.6744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4456    6.3104   -3.9534 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0296   -0.7352   -0.8588 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1506   -2.0995   -0.7218 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2404   -2.8059    0.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7961   -2.1393    0.7000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9230   -0.7745    0.5740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8664    7.0487   -4.9337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5672    7.7612   -6.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3645   -4.1512    0.1884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6044   -4.8152    1.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  5  7  2  0
  7  8  1  0
  1  9  2  0
  9 10  1  0
  6 11  2  0
  3 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 14  1  0
 10 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 10  1  0
  8 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29  8  1  0
 22 30  1  0
 30 31  1  0
 27 32  1  0
 32 33  1  0
M  END
>  <MOL_ID>
molbank-2020-M1159-s001-mod

>  <DOI>
10.3390/M1159

$$$$

File : molbank-2020-M1158-s002.mol

 19 20  0  0  0  0  0  0  0  0999 V2000
    1.2777    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2777   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9922   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7067   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7067    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9922    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5633    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9922    1.2375    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.4212    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2336    0.1990    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4471    0.9959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0201   -0.5979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0305   -0.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6139    0.5688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4108    0.3553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6243   -0.4416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0409   -1.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2440   -0.8114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4212   -0.6551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  1  7  1  0
  6  8  1  0
  5  9  1  0
  7 10  1  0
 10 11  2  0
 10 12  2  0
 10 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 16 19  1  0
M  END
>  <MOL_ID>
molbank-2020-M1158-s002

>  <DOI>
10.3390/M1158

$$$$

File : molbank-2020-M1158-s002-mod.mol

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.3835    1.4111   -0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3966    0.0238   -0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2071   -0.6797   -0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0167    1.3836    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1752    2.0919    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5536    2.1024   -0.0201 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1511    4.1867    0.0129 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2025    2.0477    0.0189 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0728    2.4257   -1.4138 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3783    2.9598   -1.2418 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7987    1.2869   -2.2183 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0795    3.7348   -2.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4465    5.0495   -1.8316 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6672    6.0765   -2.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    5.7888   -3.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1547    4.4740   -3.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9363    3.4470   -2.7717 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6719    6.9084   -3.5922 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  1  7  1  0
  6  8  1  0
  5  9  1  0
  7 10  1  0
 10 11  2  0
 10 12  2  0
 10 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 16 19  1  0
M  END
>  <MOL_ID>
molbank-2020-M1158-s002-mod

>  <DOI>
10.3390/M1158

$$$$

File : molbank-2020-M1157-s002.mol

 32 35  0  0  0  0  0  0  0  0999 V2000
   -3.6234   -0.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6234   -0.8846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9089   -1.2971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1944   -0.8846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1944   -0.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9089    0.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4800   -1.2971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7655   -0.8846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7655   -0.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4800    0.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3670   -0.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3670    0.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7655    1.5904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4800    1.1779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0814   -0.8760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7959   -0.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7959    0.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0814    0.7740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5104    0.7740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5104    1.5990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7959    2.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0814    1.5990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0535    0.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6550   -0.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2224    2.0101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3354   -1.2956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3214   -2.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4964   -2.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9229    0.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3354    0.7740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1944    0.7654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0814   -0.0510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  5  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 11 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 12  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 18  1  0
  9 23  1  0
 11 24  1  0
 20 25  2  0
  2 26  1  1
  3 27  1  1
  3 28  1  6
 19 29  1  6
 19 30  1  1
  5 31  1  1
 18 32  1  6
V    1 2
V    2 3
V    3 4
V    4 5
V    5 10
V    6 1
V    7 6
V    8 7
V    9 8
V   10 9
V   11 14
V   12 13
V   13 12
V   14 11
V   15 15
V   16 16
V   17 17
V   18 18
V   19 22
V   20 21
V   21 20
V   22 19
V   23 26
V   24 27
V   25 29
V   26 31
V   27 24
V   28 23
V   29 29
V   30 30
V   31 25
V   32 28
M  END
>  <MOL_ID>
molbank-2020-M1157-s002

>  <DOI>
10.3390/M1157

$$$$

File : molbank-2020-M1157-s002-mod.mol

 32 35  0  0  0  0  0  0  0  0999 V2000
   -1.0461    6.4585    2.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0059    7.6273    1.5691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7475    7.2729    0.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2403    5.9775   -0.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1033    4.8123    0.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3617    5.2487    1.9174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0875    5.5442   -1.5205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5290    4.2675   -2.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7256    3.4901   -1.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2404    3.7381   -0.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2866   -0.6883    0.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7951    0.2488    1.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7840    1.4857    0.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3293    2.4339    0.7531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1384   -1.9701    0.6741 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1401   -2.6871    0.9776 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0895   -1.7982    1.7922 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1577   -0.4169    1.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4686   -2.4717    1.7774 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4937   -1.5355    2.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5688   -0.1299    1.8129 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1643    0.4731    1.8707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2425    2.2426   -2.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6268   -0.1027    0.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2283   -1.8953    3.2583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6188    8.7747    2.1648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2517    7.2541    0.5454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4701    8.4162   -0.7229 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8571   -2.8064    0.3359 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4163   -3.7587    2.6032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4468    4.1846    1.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5822   -0.5575   -0.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  5  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 11 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 12  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 18  1  0
  9 23  1  0
 11 24  1  0
 20 25  2  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
 19 29  1  0
 19 30  1  0
  5 31  1  0
 18 32  1  0
V    1 2
V    2 3
V    3 4
V    4 5
V    5 10
V    6 1
V    7 6
V    8 7
V    9 8
V   10 9
V   11 14
V   12 13
V   13 12
V   14 11
V   15 15
V   16 16
V   17 17
V   18 18
V   19 22
V   20 21
V   21 20
V   22 19
V   23 26
V   24 27
V   25 29
V   26 31
V   27 24
V   28 23
V   29 29
V   30 30
V   31 25
V   32 28
M  END
>  <MOL_ID>
molbank-2020-M1157-s002-mod

>  <DOI>
10.3390/M1157

$$$$

File : molbank-2020-M1156-s001.mol

 11 11  0  0  0  0  0  0  0  0999 V2000
   -0.7144    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    1.8562    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4287    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0
  3 10  1  0
  5 11  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  1   9
M  SBL   1  1   1
M  SMT   1 ^Me
M  SBV   1   1    0.7144   -0.4125
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  1  10
M  SBL   2  1   2
M  SMT   2 Me
M  SBV   2   2    0.0000    0.8250
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  1  11
M  SBL   3  1   3
M  SMT   3 Me
M  SBV   3   3   -0.7144   -0.4125
M  END
>  <MOL_ID>
molbank-2020-M1156-s001

>  <DOI>
10.3390/M1156

$$$$

File : molbank-2020-M1156-s001-mod.mol

 11 11  0  0  0  0  0  0  0  0999 V2000
   -2.0927    2.5021    1.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7404    2.9438    2.3687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0217    3.1767    3.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6560    2.9643    3.5465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0089    2.5185    2.4092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7277    2.2847    1.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0224    1.7987    0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8754    2.2532   -0.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7273    3.6617    4.7665 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4800    2.2870    2.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0
  3 10  1  0
  5 11  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  1   9
M  SBL   1  1   1
M  SMT   1 ^Me
M  SBV   1   1    0.7144   -0.4125
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  1  10
M  SBL   2  1   2
M  SMT   2 Me
M  SBV   2   2    0.0000    0.8250
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  1  11
M  SBL   3  1   3
M  SMT   3 Me
M  SBV   3   3   -0.7144   -0.4125
M  END
>  <MOL_ID>
molbank-2020-M1156-s001-mod

>  <DOI>
10.3390/M1156

$$$$

File : molbank-2020-M1155-s002.mol

 17 18  0  0  0  0  0  0  0  0999 V2000
   -0.0000   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.6188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  7  2  0
 10 13  2  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
M  END
>  <MOL_ID>
molbank-2020-M1155-s002

>  <DOI>
10.3390/M1155

$$$$

File : molbank-2020-M1155-s002-mod.mol

 17 18  0  0  0  0  0  0  0  0999 V2000
   -0.0126    1.0758    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2154    1.7509    0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2360    3.1343    0.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0521    3.8506    0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1580    3.1888    0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1865    1.7923    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4765    1.0776   -0.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7591    1.8665   -0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8364    1.1071    0.7529 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8428   -0.3348    0.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6823   -0.9371   -0.0133 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4863   -0.2144   -0.0185 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8873   -0.9480    0.2424 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6735   -2.3614   -0.3560 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4578   -3.1898    0.9122 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4487   -4.6773    0.5542 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2330   -5.5057    1.8224 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  7  2  0
 10 13  2  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
M  END
>  <MOL_ID>
molbank-2020-M1155-s002-mod

>  <DOI>
10.3390/M1155

$$$$

File : molbank-2020-M1154-s002.mol

 36 40  0  0  0  0  0  0  0  0999 V2000
   -0.7145   -1.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.5162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.9287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.5162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.7838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.7838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.9287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.9287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.7838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.2788    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.4537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.6912    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.7538    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.1662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.1662    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
 31 32  2  0
 31 33  1  0
  1 31  1  0
 34 35  2  0
 34 36  1  0
  3 34  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  8 13  1  0
 10 14  1  0
 12 15  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 13  1  0
 14 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 14  1  0
 15 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 15  1  0
M  CHG  4  31   1  33  -1  34   1  36  -1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  31  32  33
M  SBL   1  1   3
M  SMT   1 NO2
M  SBV   1   3    0.7145   -0.4125
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  3  34  35  36
M  SBL   2  1   6
M  SMT   2 NO2
M  SBV   2   6    0.0000    0.8250
M  END
>  <MOL_ID>
molbank-2020-M1154-s002

>  <DOI>
10.3390/M1154

$$$$

File : molbank-2020-M1154-s002-mod.mol

 36 40  0  0  0  0  0  0  0  0999 V2000
   -9.0730    0.0517    1.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4440    0.0930    1.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1734    1.1230    0.6644 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5334    2.1191   -0.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1620    2.0912   -0.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4214    1.0561    0.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9490    1.0200    0.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1229    1.6069    1.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7460    1.5705    1.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1853    0.9531   -0.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0002    0.3736   -1.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3782    0.3993   -0.9099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6843    2.2266    2.2897 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7985    0.9199   -0.2429 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1947   -0.1874   -1.8763 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4164    3.6704    2.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1665    4.3372    3.4357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7052    3.7221    4.7599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9508    2.2112    4.7247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2070    1.6060    3.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4200    0.2236   -1.4791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9075    0.3328   -1.6850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1877   -0.2898   -0.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6346    0.4212    0.7949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1564    0.3097    0.9283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9803   -1.6389   -1.9357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9910   -2.2662   -2.8985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8159   -1.6483   -4.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9964   -0.1309   -4.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9856    0.4345   -3.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2946   -1.0540    1.6850 N   0  3  0  0  0  0  0  0  0  0  0  0
   -8.8648   -1.9305    2.3096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0839   -1.0873    1.5561 O   0  5  0  0  0  0  0  0  0  0  0  0
  -12.6447    1.1588    0.8234 N   0  3  0  0  0  0  0  0  0  0  0  0
  -13.2893    2.0641    0.3249 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2108    0.2829    1.4526 O   0  5  0  0  0  0  0  0  0  0  0  0
 31 32  2  0
 31 33  1  0
  1 31  1  0
 34 35  2  0
 34 36  1  0
  3 34  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  8 13  1  0
 10 14  1  0
 12 15  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 13  1  0
 14 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 14  1  0
 15 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 15  1  0
M  CHG  4  31   1  33  -1  34   1  36  -1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  31  32  33
M  SBL   1  1   3
M  SMT   1 NO2
M  SBV   1   3    0.7145   -0.4125
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  3  34  35  36
M  SBL   2  1   6
M  SMT   2 NO2
M  SBV   2   6    0.0000    0.8250
M  END
>  <MOL_ID>
molbank-2020-M1154-s002-mod

>  <DOI>
10.3390/M1154

$$$$

File : molbank-2020-M1153-s002.mol

 37 42  0  0  0  0  0  0  0  0999 V2000
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  5  1  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  6 15  1  0
  2 16  1  0
 13 17  1  0
 10 18  2  0
 11 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 24 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 25  1  0
 27 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 28  1  0
 22 34  1  0
 26 35  2  0
 30 36  1  0
 32 37  1  0
M  END
>  <MOL_ID>
molbank-2020-M1153-s002

>  <DOI>
10.3390/M1153

$$$$

File : molbank-2020-M1153-s002-mod.mol

 37 42  0  0  0  0  0  0  0  0999 V2000
   -1.3544    2.0798   -5.9234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3727    3.4632   -5.7848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9969    4.0613   -4.5920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5968    3.2823   -3.5153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5873    1.8826   -3.6527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9613    1.2839   -4.8629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2178    3.8705   -2.3631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1232    3.1800   -1.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0916    1.7789   -1.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1795    1.0665   -2.4958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0510    3.8633    0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0545    3.1599    1.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0832    1.7694    1.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0152    1.0764   -0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9379   -0.0663   -4.9935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7636    4.2368   -6.8292 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1833    1.0911    2.3667 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0695   -0.1211   -2.5982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0840    5.2223    0.0267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2952    5.8325   -0.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4517    5.0758   -0.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6984    5.6850   -0.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7908    7.0611   -0.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6288    7.8316   -0.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3694    7.2239   -0.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6940    9.3068   -0.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4435   10.0269   -0.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2487    9.2893    0.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2374    7.9583   -0.1908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4389   11.4133    0.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2495   12.0545    0.4375 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9303   11.3241    0.5274 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9329    9.9533    0.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8271    4.9271   -0.1437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7183    9.8898   -0.6625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5925   12.1213    0.0511 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0925   11.9605    0.8210 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  5  1  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  6 15  1  0
  2 16  1  0
 13 17  1  0
 10 18  2  0
 11 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 24 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 25  1  0
 27 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 28  1  0
 22 34  1  0
 26 35  2  0
 30 36  1  0
 32 37  1  0
M  END
>  <MOL_ID>
molbank-2020-M1153-s002-mod

>  <DOI>
10.3390/M1153

$$$$

File : molbank-2020-M1152-s002.mol

 21 22  0  0  0  0  0  0  0  0999 V2000
   -2.2715    0.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6784   -0.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2603   -0.7372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4353   -0.7307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0284   -0.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4465    0.6982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0396    1.4159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0172   -1.4419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5033   -0.0324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9214    0.6788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1922   -1.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2034   -0.0065    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2034    0.7112    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0284    0.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4465    0.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2715    0.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6784    0.7307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2603    1.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4353    1.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5033    0.7372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9214    0.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  4  8  1  0
  2  9  1  0
  9 10  1  0
  8 11  1  0
  5 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 17 20  1  0
 20 21  1  0
M  END
>  <MOL_ID>
molbank-2020-M1152-s002

>  <DOI>
10.3390/M1152

$$$$

File : molbank-2020-M1152-s002-mod.mol

 21 22  0  0  0  0  0  0  0  0999 V2000
    2.3927    1.4269   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1744    2.0931    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0167    1.3784    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2299   -0.6856   -0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4292    0.0444   -0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6213   -0.6050   -0.0353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1631   -0.7007    0.0089 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1473    3.4506    0.0092 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4072    4.1247    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3732    0.0593    0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2571   -2.0468   -0.0205 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3869   -2.6692   -0.0346 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4142   -4.0355   -0.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   -4.7123   -0.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6599   -6.0897   -0.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4696   -6.8062   -0.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2516   -6.1380   -0.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2191   -4.7607   -0.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4967   -8.1642   -0.0621 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2367   -8.8383   -0.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  4  8  1  0
  2  9  1  0
  9 10  1  0
  8 11  1  0
  5 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 17 20  1  0
 20 21  1  0
M  END
>  <MOL_ID>
molbank-2020-M1152-s002-mod

>  <DOI>
10.3390/M1152

$$$$

File : molbank-2020-M1151-s002.mol

 99103  0  0  0  0  0  0  0  0999 V2000
  -12.5652   -0.5183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5652   -1.3433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8508   -1.7558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1363   -1.3433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1363   -0.5183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8508   -0.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2772   -0.1072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2772   -1.7543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4243   -0.1072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7123   -0.5183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0003   -0.1072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2883   -0.5183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0003    0.7178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9892   -0.5183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1447    1.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1447    0.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4302    0.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7157    0.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7157    1.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4302    1.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8567    1.7882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8567    0.1411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0037    1.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2917    1.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5797    1.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1322    1.3771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5797    2.6132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5686    1.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8442    1.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5562    1.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2682    1.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9827    1.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6972    1.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6972    2.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9827    3.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2682    2.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1474    1.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1474    0.5755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8619    0.1630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5763    0.5755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5763    1.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8619    1.8130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4354    1.8116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4354    0.1644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2883    1.8116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0003    1.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7123    1.8116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4243    1.4005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7123    2.6366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7234    1.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1363    1.8116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8483    1.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5603    1.8116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2748    1.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9892    1.8116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9892    2.6366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2748    3.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5603    2.6366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2021   -1.8116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2021   -2.6366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4876   -3.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7731   -2.6366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7731   -1.8116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4876   -1.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0611   -1.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3492   -1.8116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6372   -1.4005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3492   -2.6337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9141   -1.4005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9141   -3.0476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6261   -1.8116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0748   -1.8116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7868   -1.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4988   -1.8116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4988   -2.6366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2133   -3.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9278   -2.6366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9278   -1.8116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2133   -1.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5948   -1.6827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5948   -2.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3093   -2.9202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0237   -2.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0237   -1.6827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3093   -1.2702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7357   -1.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4477   -1.6827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8828   -1.2716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8828   -2.9187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1708   -1.6827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7357   -0.4495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1622   -1.2702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8767   -1.6827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5911   -1.2702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3056   -1.6827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0201   -1.2702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0201   -0.4452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3056   -0.0327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5911   -0.4452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  1  7  1  0
  2  8  1  0
  5  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
  7 14  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 15 21  1  0
 16 22  1  0
 19 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 21 28  1  0
 26 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 31  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 37  1  0
 37 43  1  0
 38 44  1  0
 41 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 47 49  2  0
 43 50  1  0
 48 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  2  0
 58 53  1  0
 59 60  2  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  2  0
 64 59  1  0
 63 65  1  0
 65 66  1  0
 66 67  1  0
 66 68  2  0
 59 69  1  0
 60 70  1  0
 69 71  1  0
 67 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  2  0
 75 76  1  0
 76 77  2  0
 77 78  1  0
 78 79  2  0
 79 74  1  0
 80 81  2  0
 81 82  1  0
 82 83  2  0
 83 84  1  0
 84 85  2  0
 85 80  1  0
 84 86  1  0
 86 87  1  0
 80 88  1  0
 81 89  1  0
 88 90  1  0
 86 91  2  0
 87 92  1  0
 92 93  1  0
 93 94  1  0
 94 95  2  0
 95 96  1  0
 96 97  2  0
 97 98  1  0
 98 99  2  0
 99 94  1  0
M  END
>  <MOL_ID>
molbank-2020-M1151-s002

>  <DOI>
10.3390/M1151

$$$$

File : molbank-2020-M1151-s002-mod.mol

 99103  0  0  0  0  0  0  0  0999 V2000
    2.4145    0.0202   -0.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2119   -0.6857   -0.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0166    1.3731    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1863    2.0889    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4053    1.4009   -0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5969   -0.6516   -0.0372 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2239   -2.0438   -0.0215 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1695    3.5584    0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0081    4.2204    0.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0243    5.6381    0.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2004    6.2992    0.0455 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0221    6.2583    0.0245 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7899    0.1350   -0.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7668   13.3632    6.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5641   12.6573    6.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3543   13.3389    6.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3356   14.7161    6.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5385   15.4319    6.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7575   14.7439    6.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9491   12.6914    6.1269 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5761   11.2992    6.1425 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5217   16.9014    6.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3441   17.5634    6.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3279   18.9810    6.1952 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1518   19.6422    6.2096 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3744   19.6013    6.1886 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1421   13.4780    6.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2103   21.0700    6.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7899   21.6385    6.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8515   23.1443    6.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8686   23.8409    5.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9248   25.2221    5.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9638   25.9067    6.2522 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9468   25.2100    7.4461 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8853   23.8290    7.4397 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8628   41.0694   14.8185 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2630   41.4828   16.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8101   41.1085   17.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9493   40.3261   17.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5449   39.9150   16.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0012   40.2805   14.8599 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3297   41.4342   13.6218 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1421   42.2521   15.9687 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.7863   39.0617   16.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3894   37.5842   16.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6308   36.7309   16.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5252   35.3930   16.2004 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.7212   37.2512   16.1959 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9985   40.9733   12.4461 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7627   34.6346   16.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4436   33.1384   16.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7280   32.3513   16.3032 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2897   32.0109   17.5195 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4676   31.2886   17.5590 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0839   30.9067   16.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5223   31.2471   15.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3416   31.9649   15.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.6330   48.6011   25.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.1058   48.1494   23.8288 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.6240   48.6163   22.6315 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.6587   49.5330   22.6369 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.1863   49.9775   23.8350 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.6739   49.5158   25.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.3183   50.9723   23.8350 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.6335   50.2366   23.8248 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.7867   50.9235   23.8175 O   0  0  0  0  0  0  0  0  0  0  0  0
   42.6499   49.0285   23.8181 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.1281   48.1455   26.2124 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.0839   47.2521   23.8253 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.7187   48.6524   27.4109 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.0150   50.1493   23.8016 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.2156   51.0978   23.7952 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.4904   50.2943   23.7787 C   0  0  0  0  0  0  0  0  0  0  0  0
   48.0637   49.9322   22.5741 C   0  0  0  0  0  0  0  0  0  0  0  0
   49.2333   49.1955   22.5590 C   0  0  0  0  0  0  0  0  0  0  0  0
   49.8296   48.8209   23.7485 C   0  0  0  0  0  0  0  0  0  0  0  0
   49.2564   49.1830   24.9531 C   0  0  0  0  0  0  0  0  0  0  0  0
   48.0896   49.9242   24.9682 C   0  0  0  0  0  0  0  0  0  0  0  0
   55.9484   66.5993   36.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
   55.9274   67.3012   34.9664 C   0  0  0  0  0  0  0  0  0  0  0  0
   55.9195   66.6150   33.7593 C   0  0  0  0  0  0  0  0  0  0  0  0
   55.9430   65.2376   33.7461 C   0  0  0  0  0  0  0  0  0  0  0  0
   55.9641   64.5275   34.9497 C   0  0  0  0  0  0  0  0  0  0  0  0
   55.9667   65.2182   36.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
   55.9841   63.0530   34.9376 C   0  0  0  0  0  0  0  0  0  0  0  0
   55.9815   62.3887   33.7653 O   0  0  0  0  0  0  0  0  0  0  0  0
   55.9504   67.2745   37.3514 O   0  0  0  0  0  0  0  0  0  0  0  0
   55.9090   68.6589   34.9738 O   0  0  0  0  0  0  0  0  0  0  0  0
   55.9724   66.4914   38.5465 C   0  0  0  0  0  0  0  0  0  0  0  0
   56.0028   62.4370   35.9849 O   0  0  0  0  0  0  0  0  0  0  0  0
   56.0019   60.9382   33.8294 C   0  0  0  0  0  0  0  0  0  0  0  0
   55.9957   60.3649   32.4109 C   0  0  0  0  0  0  0  0  0  0  0  0
   56.0169   58.8595   32.4774 C   0  0  0  0  0  0  0  0  0  0  0  0
   54.8296   58.1528   32.5198 C   0  0  0  0  0  0  0  0  0  0  0  0
   54.8490   56.7719   32.5804 C   0  0  0  0  0  0  0  0  0  0  0  0
   56.0557   56.0978   32.5987 C   0  0  0  0  0  0  0  0  0  0  0  0
   57.2430   56.8045   32.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
   57.2235   58.1851   32.4905 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  1  7  1  0
  2  8  1  0
  5  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
  7 14  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 15 21  1  0
 16 22  1  0
 19 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 21 28  1  0
 26 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 31  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 37  1  0
 37 43  1  0
 38 44  1  0
 41 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 47 49  2  0
 43 50  1  0
 48 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  2  0
 58 53  1  0
 59 60  2  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  2  0
 64 59  1  0
 63 65  1  0
 65 66  1  0
 66 67  1  0
 66 68  2  0
 59 69  1  0
 60 70  1  0
 69 71  1  0
 67 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  2  0
 75 76  1  0
 76 77  2  0
 77 78  1  0
 78 79  2  0
 79 74  1  0
 80 81  2  0
 81 82  1  0
 82 83  2  0
 83 84  1  0
 84 85  2  0
 85 80  1  0
 84 86  1  0
 86 87  1  0
 80 88  1  0
 81 89  1  0
 88 90  1  0
 86 91  2  0
 87 92  1  0
 92 93  1  0
 93 94  1  0
 94 95  2  0
 95 96  1  0
 96 97  2  0
 97 98  1  0
 98 99  2  0
 99 94  1  0
M  END
>  <MOL_ID>
molbank-2020-M1151-s002-mod

>  <DOI>
10.3390/M1151

$$$$

File : molbank-2020-M1150-s001.mol

 28 30  0  0  0  0  0  0  0  0  1 V2000
   14.7445   -8.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2763   -7.7855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5021   -9.5602    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.3626   -7.9917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5023   -9.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6477   -8.8944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2201   -9.9140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1233  -10.0535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8893  -10.7941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4540   -9.1734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8047   -6.7855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4716   -9.6203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4169   -9.0466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3862   -9.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3315   -9.0047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4230   -7.9028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3512   -9.4322    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   21.4992   -7.6493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.0729   -8.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1679   -7.2341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9144   -6.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2267   -7.5527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7198   -5.4003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0320   -6.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7785   -5.7189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5838   -4.9613    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   19.5853   -7.1812    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   23.1748   -8.6859    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  5  4  1  0  0  0  0
  1  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  2 11  2  0  0  0  0
  5 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 16 15  2  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 19 18  2  0  0  0  0
 14 15  1  0  0  0  0
 21 20  1  0  0  0  0
 22 20  2  0  0  0  0
 23 21  2  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 25 24  2  0  0  0  0
  4 20  1  0  0  0  0
 25 26  1  0  0  0  0
 16 27  1  0  0  0  0
 19 28  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2020-M1150-s001

>  <DOI>
10.3390/M1150

$$$$

File : molbank-2020-M1150-s001-mod.mol

 28 30  0  0  0  0  0  0  0  0  1 V2000
    8.8817   -1.3806    0.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5860   -2.0896    0.4972 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4730    0.2450   -0.1409 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5382   -1.3706    0.1305 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7338   -0.0715   -0.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1144   -1.8681    0.7569 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2550   -1.0381    0.6408 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4759   -1.5209    0.9546 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1350    0.1107    0.2581 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5826   -0.6278    0.8140 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4905   -3.2477    0.8551 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8079    0.7768   -0.6509 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5931    0.3752   -0.8149 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6490    1.2403   -1.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3454    0.7871   -1.4171 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2865    1.5709   -1.7980 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7916   -0.8855   -1.3965 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1869    0.8958   -2.0363 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2320   -0.3888   -1.8881 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2525   -1.9266    0.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8780   -2.8307   -0.8446 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3522   -1.5789    1.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6101   -3.3778   -0.8321 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0838   -2.1252    1.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7129   -3.0257    0.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1198   -3.7152    0.1738 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3912    3.2970   -1.9507 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1076   -1.4607   -2.1531 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  5  4  1  0  0  0  0
  1  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  2 11  2  0  0  0  0
  5 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 16 15  2  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 19 18  2  0  0  0  0
 14 15  1  0  0  0  0
 21 20  1  0  0  0  0
 22 20  2  0  0  0  0
 23 21  2  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 25 24  2  0  0  0  0
  4 20  1  0  0  0  0
 25 26  1  0  0  0  0
 16 27  1  0  0  0  0
 19 28  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2020-M1150-s001-mod

>  <DOI>
10.3390/M1150

$$$$

File : molbank-2020-M1149-s002.mol

 20 23  0  0  0  0  0  0  0  0999 V2000
   -1.4289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  5  1  0
  1 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  2  1  0
  8 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18  9  1  0
  5 19  1  1
  4 20  1  1
M  END
>  <MOL_ID>
molbank-2020-M1149-s002

>  <DOI>
10.3390/M1149

$$$$

File : molbank-2020-M1149-s002-mod.mol

 20 23  0  0  0  0  0  0  0  0999 V2000
    5.0724    4.0225    1.2766 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5579    3.0582    2.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6722    2.1281    1.6938 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6211    1.8768    0.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5047    3.2258   -0.4470 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6778    4.0331   -0.0705 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4042    1.1048   -0.0176 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1771    1.7864    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1610    3.1786    0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3206    3.8879    0.0038 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9707    4.9680    1.7451 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3577    4.9518    3.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8487    3.9948    3.9307 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9520    3.0497    3.4684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0126    1.0758    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2186    1.7523    0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2372    3.1347    0.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0531    3.8482    0.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4594    3.0213   -1.9626 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5134    1.3413   -0.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  5  1  0
  1 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  2  1  0
  8 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18  9  1  0
  5 19  1  0
  4 20  1  0
M  END
>  <MOL_ID>
molbank-2020-M1149-s002-mod

>  <DOI>
10.3390/M1149

$$$$

File : molbank-2020-M1148-s002.mol

 31 30  0  0  1  0  0  0  0  0999 V2000
    8.7228   -3.4482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7228   -2.2671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000   -4.0387    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6771   -3.4482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6542   -4.0387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6314   -3.4482    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6085   -4.0387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000   -5.2198    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6771   -5.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6542   -5.2198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6771   -6.9915    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6542   -7.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6314   -6.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6314   -5.8104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6085   -7.5821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5856   -6.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5628   -7.5821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6542   -8.7632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6314   -9.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6771   -9.3537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6771  -10.5348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000   -8.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7228   -9.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000   -7.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7228   -6.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7228   -5.8104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7457   -7.5820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7686   -6.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7914   -7.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7457   -4.0387    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.5938   -2.6563    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1 30  1  0  0  0  0
  3  4  1  1  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  9  8  1  0  0  0  0
  9 10  2  0  0  0  0
 11  9  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  2  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 11  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  CHG  2  30  -1  31   1
M  END
>  <MOL_ID>
molbank-2020-M1148-s002

>  <DOI>
10.3390/M1148

$$$$

File : molbank-2020-M1148-s002-mod.mol

 31 30  0  0  1  0  0  0  0  0999 V2000
   -1.9838   -1.1934    0.6121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7417   -1.6965   -0.1997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8280    0.3044    0.6701 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4616    0.8336    1.9582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1867    2.3335    2.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9379    2.9610    3.6103 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5112    4.7238    3.5806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4937    0.9097   -0.4861 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8772    0.9299   -1.6844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8144    0.3638   -1.8292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5085    1.6557   -2.8444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7945    0.9728   -3.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8354   -0.4394   -3.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2519   -1.0273   -4.1665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5214   -1.1351   -2.3442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5200   -2.5589   -2.4667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3432   -3.1693   -1.3307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9073    1.6753   -3.4889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1730    0.9481   -3.8637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9051    3.0422   -3.4316 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6105    3.5449   -3.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9120    3.7033   -2.7618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1147    5.1418   -2.3608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7579    3.0856   -2.4567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7566    3.7971   -1.7559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9826    4.9201   -1.3454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5505    3.2306   -1.5424 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3749    3.9600   -0.7340 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7171    3.2261   -0.7068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3521   -1.9021    1.3771 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.7171   10.1418    8.6103 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1 30  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  9  8  1  0  0  0  0
  9 10  2  0  0  0  0
 11  9  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  2  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 11  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  CHG  2  30  -1  31   1
M  END
>  <MOL_ID>
molbank-2020-M1148-s002-mod

>  <DOI>
10.3390/M1148

$$$$

File : molbank-2020-M1147-s006.mol

 17 16  0  0  1  0  0  0  0  0999 V2000
   -5.9238    0.9178    0.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8240   -0.1570    0.1392 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4285    0.4757    0.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9961   -0.9714   -1.0803 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3151   -0.5668    0.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9835    0.1144    0.4842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3519    0.4912   -0.6714 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9073    1.2455   -0.6720 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0924    0.3745   -0.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0989    1.7686   -2.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5651    1.3921    0.1654 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6250    0.0793    0.8238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7610    2.1116    0.0060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1482    0.3815    0.4426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5242    0.3340    1.5999 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3817    1.4378   -3.0410 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1162    2.6450   -2.2546 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 13  2  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 16  2  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2020-M1147-s006

>  <DOI>
10.3390/M1147

$$$$

File : molbank-2020-M1147-s006-mod.mol

 17 16  0  0  1  0  0  0  0  0999 V2000
    7.2505    4.6906    3.9788 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7572    4.5493    2.5619 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2960    4.0956    2.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5738    3.5528    1.8562 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7580    4.0721    1.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3188    3.6252    1.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6340    3.5287   -0.0041 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2350    3.0943    0.0069 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5222    3.6385   -1.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1765    1.5884   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5925    5.4511   -1.2236 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2893    5.9014   -2.7436 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9168    3.8143    4.4768 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9496    5.7901    4.6877 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7769    3.3523    2.2028 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1986    0.9442   -0.0139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0110    0.9628    0.0073 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 13  2  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 16  2  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2020-M1147-s006-mod

>  <DOI>
10.3390/M1147

$$$$

File : molbank-2020-M1147-s005.mol

 23 23  0  0  1  0  0  0  0  0999 V2000
   -5.8217    0.9160   -0.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6894   -0.0341    0.3016 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3150    0.6117    0.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7991   -1.3043   -0.4439 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1745   -0.2448    0.6376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8629    0.4964    0.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2698    0.4134   -0.7056 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9682    1.1291   -1.0367 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1851    0.5042   -0.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1063    1.0697   -2.5642 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6457    1.6054   -0.4271 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7570    0.6578    0.6629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6860    1.9173   -0.8127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0378    0.4853    0.2971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3825    1.1323    1.4585 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3809    0.3844   -3.2779 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0861    1.8458   -3.0771 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1299    1.2758    0.7139 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1312    0.8640   -0.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4209    2.2911    1.6370 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    1.4443   -0.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6792    2.4456    0.7919 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6902    2.8705    1.6766 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 13  2  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 16  2  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 20  2  0  0  0  0
M  END
>  <MOL_ID>
molbank-2020-M1147-s005

>  <DOI>
10.3390/M1147

$$$$

File : molbank-2020-M1147-s005-mod.mol

 23 23  0  0  1  0  0  0  0  0999 V2000
   -6.1281    2.0063    0.1659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9728    1.0480    0.0313 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6583    1.8309    0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1000    0.3014   -1.2274 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4820    0.8526    0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1873    1.6238    0.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0111    0.9658    0.0074 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2475    1.7155   -0.0006 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3605    0.8501    0.5937 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6022    2.0866   -1.4175 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9335    0.4034    2.2993 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3482   -0.6037    2.8237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7584    2.3338   -0.8116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4569    2.4961    1.3716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2037    2.8365    0.0232 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8780    1.7585   -2.3273 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7227    2.7816   -1.6688 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1409   -1.0595    4.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4920   -2.2530    4.5005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6047   -0.2868    5.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3023   -2.6713    5.8043 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7614   -1.8961    6.8527 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4103   -0.7025    6.5973 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 13  2  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 16  2  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 20  2  0  0  0  0
M  END
>  <MOL_ID>
molbank-2020-M1147-s005-mod

>  <DOI>
10.3390/M1147

$$$$

File : molbank-2020-M1147-s004.mol

 19 18  0  0  1  0  0  0  0  0999 V2000
   -5.8525    1.0044    0.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7757   -0.0907    0.1526 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3682    0.5168    0.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9331   -1.0426   -0.9655 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2804   -0.5293    0.4034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9370    0.1420    0.5655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3061    0.4371   -0.6141 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9673    1.1651   -0.6666 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1373    0.2949   -0.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1571    1.6022   -2.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6295    1.3031    0.1462 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6809   -0.0058    0.8465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6570    2.1640   -0.2735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0952    0.5236    0.3166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4649    0.4167    1.6634 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4244    1.2337   -3.0381 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1917    2.4453   -2.3362 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0187    0.5786    1.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1713    0.2089    0.6020 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 13  2  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 16  2  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
>  <MOL_ID>
molbank-2020-M1147-s004

>  <DOI>
10.3390/M1147

$$$$

File : molbank-2020-M1147-s004-mod.mol

 19 18  0  0  1  0  0  0  0  0999 V2000
    7.2505    4.6906    3.9788 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7572    4.5493    2.5619 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2960    4.0956    2.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5738    3.5528    1.8562 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7580    4.0721    1.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3188    3.6252    1.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6340    3.5287   -0.0041 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2350    3.0943    0.0069 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5222    3.6385   -1.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1765    1.5884   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5925    5.4511   -1.2236 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2893    5.9014   -2.7436 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9168    3.8143    4.4768 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9496    5.7901    4.6877 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7769    3.3523    2.2028 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1986    0.9442   -0.0139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0110    0.9628    0.0073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3175    7.4017   -2.8824 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3110    7.9795   -3.8759 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 13  2  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 16  2  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
>  <MOL_ID>
molbank-2020-M1147-s004-mod

>  <DOI>
10.3390/M1147

$$$$

File : molbank-2020-M1147-s003.mol

 18 17  0  0  1  0  0  0  0  0999 V2000
   -5.7926    0.9303   -0.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6725    0.0614    0.2550 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2961    0.6917    0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7413   -1.2978   -0.3173 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1728   -0.0623    0.7228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8689    0.6838    0.5655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1768    0.3795   -0.5785 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1042    1.0034   -0.8963 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2613    0.2068   -0.2813 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2184    1.0399   -2.4223 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6087    0.8988   -0.4840 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9233   -0.0429    0.3503 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6362    1.8280   -1.1561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0219    0.5496    0.0902 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4871    1.5228    1.3748 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9476    0.0898   -3.1455 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6557    2.2205   -2.9173 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3364    0.9858   -0.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 13  2  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 16  2  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2020-M1147-s003

>  <DOI>
10.3390/M1147

$$$$

File : molbank-2020-M1147-s003-mod.mol

 18 17  0  0  1  0  0  0  0  0999 V2000
   -6.1281    2.0063    0.1659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9728    1.0480    0.0313 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6583    1.8309    0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1000    0.3014   -1.2274 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4820    0.8526    0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1873    1.6238    0.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0111    0.9658    0.0074 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2475    1.7155   -0.0006 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3605    0.8501    0.5937 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6022    2.0866   -1.4175 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0613    0.5771    2.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3808   -0.4490    2.7739 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7584    2.3338   -0.8116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4569    2.4961    1.3716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2037    2.8365    0.0232 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8780    1.7585   -2.3273 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7227    2.7816   -1.6688 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8565   -0.6609    4.4975 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 13  2  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 16  2  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2020-M1147-s003-mod

>  <DOI>
10.3390/M1147

$$$$

File : molbank-2020-M1146-s002.mol

 34 39  0  0  0  0  0  0  0  0  1 V2000
   11.1220   -5.9770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1220   -6.9384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9566   -7.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7845   -6.9384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7845   -5.9770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9566   -5.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6926   -7.2322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2601   -6.4577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6926   -5.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2359   -4.6937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4070   -5.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2148   -6.4577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6956   -7.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6503   -7.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1311   -6.4577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6503   -5.6298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6956   -5.6298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2941   -5.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2941   -4.5348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4595   -4.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6316   -4.5348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6316   -5.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4595   -5.9770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7169   -4.2410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1494   -5.0155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7169   -5.7967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1879   -5.0155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8423   -6.2294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9172   -6.7381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7072   -4.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7458   -4.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2650   -5.0155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7458   -5.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7072   -5.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
  1 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 22  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 29 26  1  0  0  0  0
 27 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 27  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2020-M1146-s002

>  <DOI>
10.3390/M1146

$$$$

File : molbank-2020-M1146-s002-mod.mol

 34 39  0  0  0  0  0  0  0  0  1 V2000
    1.2249   -0.6821   -0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4174    0.0432   -0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3963    1.4178   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1731    2.1039    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0165    1.3644    0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8946    3.4366    0.0112 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3735    3.7094    0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1246    2.3933    0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9896    2.2679   -1.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9785    2.2554    1.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9740    5.0537    0.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1570    6.1883    0.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7269    7.4439    0.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1039    7.5826    0.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9192    6.4644    0.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3643    5.2021    0.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2545   -2.1630   -0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0619   -2.8883   -0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0831   -4.2629   -0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3063   -4.9490   -0.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4959   -4.2095   -0.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4772   -2.8410   -0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5847   -6.2817   -0.0476 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8528   -6.5545   -0.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6039   -5.2384   -0.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4534   -7.8988   -0.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4513   -5.1000   -1.3277 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4779   -5.1107    1.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6363   -9.0334   -0.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2062  -10.2890   -0.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5831  -10.4278   -0.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3985   -9.3095   -0.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8435   -8.0471   -0.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
  1 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 22  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 29 26  1  0  0  0  0
 27 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 27  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2020-M1146-s002-mod

>  <DOI>
10.3390/M1146

$$$$

File : molbank-2020-M1145-s002.mol

 51 52  0  0  0  0  0  0  0  0999 V2000
   -1.4314   -2.2480    0.8836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1829   -3.1388    1.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5769   -1.5164    0.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469   -1.8101   -0.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5950   -1.0077   -0.8700 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9247   -1.2710   -0.9301 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7847   -1.0906    0.2942 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2131   -1.3595    1.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6627   -1.7321    0.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2276    0.3703    0.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7992    0.6392   -0.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3496    1.0118    0.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1007    0.5534    1.6386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5292    0.2845    2.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9788   -0.0881    1.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5437    2.0143    1.7401 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1657    2.1448    2.6256 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1152    2.2832    0.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6656    2.6558    1.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4638   -1.6841   -2.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5047   -1.9710   -2.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8651   -1.7360   -2.9560 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3517   -2.7767    0.4523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2642   -0.4514   -0.4355 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7202    0.5156   -1.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1264    1.7727   -0.6951 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3539    1.5414    0.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6122    2.1791   -1.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2347    2.8030   -0.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7150    3.0343   -1.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9733    2.3966    0.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6319    4.0792    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1515    3.8480    1.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1068    4.4857   -0.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7401    5.1096    0.3473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2205    5.3409   -0.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4787    4.7032    1.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3106    6.0188    0.7680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7246    0.3314   -2.5834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3026    1.0815   -3.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1501   -0.5694   -3.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5752   -0.5058   -0.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6866    0.2951   -0.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5992    1.1617   -0.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8982   -0.0207    0.3097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7593    0.6022    0.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0239   -1.1330    1.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9815   -1.3665    1.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9487   -1.9333    1.3883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0560   -2.7958    2.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7063   -1.6364    0.8125 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
  6 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
  4 23  2  0  0  0  0
  3 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 25 39  2  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 24 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  2  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
  1 51  1  0  0  0  0
 42 51  2  0  0  0  0
M  END
>  <MOL_ID>
molbank-2020-M1145-s002

>  <DOI>
10.3390/M1145

$$$$

File : molbank-2020-M1145-s002-mod.mol

 51 52  0  0  0  0  0  0  0  0999 V2000
    2.1813    0.8889    1.8703 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7830    1.7765    1.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2770   -0.2572    1.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2235   -0.4936    0.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1867    0.4119   -0.2194 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9340    0.2065   -1.3331 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1217    1.0897   -1.6169 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6429    1.3083   -0.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7993    0.5786   -2.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6448    2.3968   -2.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0490    2.1738   -3.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0376    2.9495   -1.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8564    3.2410   -2.6534 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4980    3.3904   -1.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4161    2.7261   -3.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3820    4.5982   -3.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8991    5.1499   -2.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2374    5.1655   -3.5434 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6714    4.4463   -3.9890 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6215   -0.7648   -2.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3822   -1.2014   -2.7963 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6046   -1.1246   -2.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1389   -1.5058   -0.6213 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3402   -1.1648    1.6053 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1407   -2.4493    1.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7178   -3.6377    1.8311 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9784   -3.3504    2.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9809   -4.4404    1.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9725   -4.1208    1.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7275   -4.3351    0.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7377   -3.3456    1.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4969   -5.3910    1.7734 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8232   -5.1573    2.7868 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7029   -6.1369    1.8103 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6777   -5.9423    0.9717 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3746   -6.0935   -0.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5046   -5.2330    1.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9952   -6.8931    1.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4464   -2.6260   -0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2916   -3.6222   -0.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0328   -1.7743   -0.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6381   -0.5883    2.6400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3943   -1.0389    3.4575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7931   -2.0341    3.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9084   -0.2108    4.4302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7122   -0.5613    5.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3997    1.0692    4.6120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8118    1.7043    5.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6153    1.5317    3.8260 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0043    2.5282    3.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1520    0.7102    2.8259 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
  6 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
  4 23  2  0  0  0  0
  3 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 25 39  2  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 24 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  2  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
  1 51  1  0  0  0  0
 42 51  2  0  0  0  0
M  END
>  <MOL_ID>
molbank-2020-M1145-s002-mod

>  <DOI>
10.3390/M1145

$$$$

File : molbank-2020-M1145-s001.mol

 35 36  0  0  0  0  0  0  0  0999 V2000
   -1.8810   -0.7141    1.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7434   -1.2165    2.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9379   -0.5505    0.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4478   -1.0319    0.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2940   -0.8080   -0.7977 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5866   -1.1816   -0.6227 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4409   -0.4819    0.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8282   -0.2114    1.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2426   -1.1474    0.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0431    0.7829   -0.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6559    0.5124   -1.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2414    1.4484   -0.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9105    1.4933    0.8286 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2978    1.7638    1.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7122    0.8277    1.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5128    2.7581    0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1307    3.2641    0.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1255    2.4876   -0.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7111    3.4236   -0.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0946   -2.1558   -1.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0971   -2.5078   -1.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5088   -2.6026   -2.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8319   -1.6324    1.2131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4915    0.1408   -0.9052 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0294    0.3867   -1.7218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8051    0.4221   -0.6130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8150    1.0825   -1.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6195    1.4930   -2.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0638    1.2103   -0.7421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8456    1.7227   -1.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3282    0.6862    0.5173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3135    0.7951    0.9459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3549    0.0350    1.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5699   -0.3690    2.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0772   -0.1130    0.6614 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
  6 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
  4 23  2  0  0  0  0
  3 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
  1 35  1  0  0  0  0
 26 35  2  0  0  0  0
M  END
>  <MOL_ID>
molbank-2020-M1145-s001

>  <DOI>
10.3390/M1145

$$$$

File : molbank-2020-M1145-s001-mod.mol

 35 36  0  0  0  0  0  0  0  0999 V2000
    0.9547   -2.0900    0.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6687   -2.8941    0.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3939   -2.2242    0.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1257   -3.4976    0.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4693   -3.5029    0.0094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0737   -4.7130   -0.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8373   -5.5699   -1.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8109   -5.4390   -1.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0046   -6.6165   -1.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8030   -5.1545   -2.4246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8294   -5.2855   -2.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6357   -4.1080   -2.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5630   -6.0245   -3.6601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5366   -5.8935   -4.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7304   -7.0711   -3.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5288   -5.6091   -4.7717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5552   -5.7401   -4.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3615   -4.5625   -5.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3578   -6.2289   -5.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8671   -5.1390    0.8653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2838   -6.1343    0.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1008   -4.4928    1.6985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5201   -4.5470    0.2271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9659   -0.9710    0.0189 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9144   -0.7890   -0.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0303   -0.0245    0.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0263    1.3662   -0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    1.9004   -0.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143    2.0582    0.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2086    3.1370    0.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4209    1.3823    0.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3439    1.9407    0.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4505    0.0200    0.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3931   -0.4965    0.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2548   -0.7073    0.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
  6 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
  4 23  2  0  0  0  0
  3 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
  1 35  1  0  0  0  0
 26 35  2  0  0  0  0
M  END
>  <MOL_ID>
molbank-2020-M1145-s001-mod

>  <DOI>
10.3390/M1145

$$$$

File : molbank-2020-M1144-s002.mol

 32 35  0  0  0  0  0  0  0  0999 V2000
    0.3572    2.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.0306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.2056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    1.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.2056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    1.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    2.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    2.6806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    2.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    2.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    2.6806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    2.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    2.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    2.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    2.2681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    3.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    3.9181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    3.9181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    3.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.4444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -2.6819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.4444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -3.5069    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.3548   -3.9181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0693   -3.9181    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
  6 13  2  0
 13 14  1  0
  1 14  1  0
  1 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 15 22  2  0
  5 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 27 30  1  0
 30 31  2  0
 30 32  1  0
M  CHG  2  30   1  32  -1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  30  31  32
M  SBL   1  1  33
M  SMT   1 NO2
M  SBV   1  33    0.0000    0.8250
M  END
>  <MOL_ID>
molbank-2020-M1144-s002

>  <DOI>
10.3390/M1144

$$$$

File : molbank-2020-M1144-s002-mod.mol

 32 35  0  0  0  0  0  0  0  0999 V2000
    0.0382    1.8946   -0.4691 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3562    2.3038   -0.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6445    3.6137    0.0020 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3646    1.3313   -0.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6342    1.6733    0.2245 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9805   -0.0738   -0.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9305   -1.1026   -0.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2260   -0.8121    0.1191 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5387   -2.4117   -0.3589 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2087   -2.7094   -0.6484 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8350   -4.0007   -0.8373 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2642   -1.7016   -0.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6366   -0.3777   -0.5528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2769    0.6086   -0.6460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0111    2.9082   -0.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8205    4.0216   -1.4282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8163    4.9676   -1.5423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6415    6.0456   -2.3525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0042    4.8205   -0.8195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9815    5.7549   -0.9280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1870    3.7196    0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2093    2.7738    0.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9032    2.8620    0.6472 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2216    3.2509    0.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5147    4.5343    1.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8281    4.9164    1.4675 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8535    4.0275    1.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5676    2.7518    0.7416 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2573    2.3578    0.5641 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2607    4.4428    1.3907 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.5353    5.6564    1.8223 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2382    3.5988    1.1328 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
  6 13  2  0
 13 14  1  0
  1 14  1  0
  1 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 15 22  2  0
  5 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 27 30  1  0
 30 31  2  0
 30 32  1  0
M  CHG  2  30   1  32  -1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  30  31  32
M  SBL   1  1  33
M  SMT   1 NO2
M  SBV   1  33    0.0000    0.8250
M  END
>  <MOL_ID>
molbank-2020-M1144-s002-mod

>  <DOI>
10.3390/M1144

$$$$

File : molbank-2020-M1143-s001.mol

 15 16  0  0  0  0  0  0  0  0999 V2000
   -1.4028    0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4028   -0.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6882   -1.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0262   -0.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0262    0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6882    0.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8108   -0.8744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2958   -0.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8108    0.4605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1148   -1.0306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1180   -0.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4035    1.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1180    0.6195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6890    0.6195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0254    1.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  2 10  1  0
  8 11  1  0
  6 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  12  13  14  15
M  SBL   1  1  13
M  SMT   1 COOCH3
M  SBV   1 13   -8.5006    5.1898
M  END
>  <MOL_ID>
molbank-2020-M1143-s001

>  <DOI>
10.3390/M1143

$$$$

File : molbank-2020-M1143-s001-mod.mol

 14 15  0  0  0  0  0  0  0  0999 V2000
    1.8338    1.8263   -1.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2232    1.5326   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8539    1.8184    1.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1160    2.3955    1.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7450    2.6973   -0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0995    2.4107   -1.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9545    2.7733    2.1932 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0828    3.2989    1.6871 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0348    3.2893    0.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0110    0.9628    0.0073 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2341    3.8231    2.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7543    2.7255   -2.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8577    3.2348   -2.5212 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1299    2.4486   -3.6736 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  2 10  1  0
  8 11  1  0
  6 12  1  0
 12 13  2  0
 12 14  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  12  13  14
M  SBL   1  1  13
M  SMT   1 COOH
M  SBV   1  13    0.0000   -0.8221
M  END
>  <MOL_ID>
molbank-2020-M1143-s001-mod

>  <DOI>
10.3390/M1143

$$$$

File : molbank-2020-M1142-s002.mol

 26 29  0  0  0  0  0  0  0  0999 V2000
   -0.7145   -0.0517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.8767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.2892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.8767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.0517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4277   -1.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4277   -1.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1422   -0.8760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8566   -1.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8566   -2.1135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1422   -2.5260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4277   -2.1135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4277   -2.1135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1422   -2.5260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8566   -2.1135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8566   -1.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1422   -0.8760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.1843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6674    1.6693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    2.4539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    2.4539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674    1.6693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8453    2.5260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6210    1.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2340    1.9738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  2  7  1  0
  4  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  7  1  0
  8 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18  8  1  0
  6 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 19  1  0
 24 26  2  0
 26 25  2  0
 25 23  1  0
M  END
>  <MOL_ID>
molbank-2020-M1142-s002

>  <DOI>
10.3390/M1142

$$$$

File : molbank-2020-M1142-s002-mod.mol

 26 29  0  0  0  0  0  0  0  0999 V2000
   -1.4815    5.8795   -0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2405    5.2551   -0.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8793    5.9671   -0.0478 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8666    7.2937   -0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3332    7.9938    0.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5389    7.2793    0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1666    3.7735   -0.0838 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1497    8.0389   -0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0758    3.1447   -0.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1290    1.7615   -0.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0637    1.0528   -0.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2623    1.7426   -0.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2843    3.0590   -0.0833 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1403    9.3651    0.0126 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2567   10.0638    0.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4882    9.4348   -0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5434    8.0490   -0.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3542    7.3399   -0.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8344    7.9823    0.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0799    9.2598   -0.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4382    9.5272   -0.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9863    8.4350    0.4056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0172    7.4838    0.5531 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5850    5.4464    1.7712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1906    6.2532    1.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3878    5.8498    1.4362 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  2  7  1  0
  4  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  7  1  0
  8 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18  8  1  0
  6 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 19  1  0
 24 26  2  0
 26 25  2  0
 25 23  1  0
M  END
>  <MOL_ID>
molbank-2020-M1142-s002-mod

>  <DOI>
10.3390/M1142

$$$$

File : molbank-2020-M1141-s001.mol

 58 57  0  0  0  0  0  0  0  0999 V2000
   10.6181   12.4594    5.8835 C      0
   11.1177   12.6359    6.7073 H      0
    9.9589   13.1715    5.7421 H      0
   11.2381   12.4321    5.1239 H      0
   10.1546   10.2028    6.9127 C      0
    8.9373   10.7643    5.1277 C      0
    8.5997   11.2703    4.3982 H      0
    8.5292    9.5213    5.4926 C      0
    7.4500    8.6319    4.9321 C      0
    8.0558    7.3530    4.3371 C      0
    8.6663    7.5896    3.6071 H      0
    7.3382    6.7820    3.9917 H      0
    8.5505    6.8716    5.0332 H      0
    6.4626    8.2643    6.0526 C      0
    6.9327    7.7625    6.7509 H      0
    5.7414    7.7134    5.6840 H      0
    6.0856    9.0832    6.4364 H      0
    6.7161    9.3890    3.8200 C      0
    6.3250   10.2088    4.1865 H      0
    6.0053    8.8229    3.4535 H      0
    7.3503    9.6199    3.1087 H      0
    9.9839   10.1647    9.7783 C      0
    8.7237   10.9751    9.4333 C      0
    8.2535   10.5470    8.6875 H      0
    8.9805   11.8859    9.1786 H      0
    8.1336   11.0089   10.2152 H      0
    9.5960    8.7170   10.0744 C      0
    8.9192    8.6992   10.7825 H      0
   10.3889    8.2202   10.3664 H      0
    9.2326    8.3044    9.2633 H      0
   10.6143   10.7945   11.0407 C      0
    9.9715   10.7593   11.7793 H      0
   10.8494   11.7280   10.8575 H      0
   11.4214   10.2963   11.2857 H      0
   12.5147    9.1293    8.2426 C      0
   12.0466    7.7185    7.8896 C      0
   12.8223    7.1234    7.8238 H      0
   11.5752    7.7358    7.0303 H      0
   11.4413    7.3912    8.5871 H      0
   13.2900    9.0822    9.5689 C      0
   12.7199    8.6960   10.2672 H      0
   13.5520    9.9911    9.8269 H      0
   14.0924    8.5306    9.4592 H      0
   13.4472    9.6391    7.1319 C      0
   14.1802    9.0011    7.0013 H      0
   13.8147   10.5107    7.3871 H      0
   12.9422    9.7298    6.2961 H      0
    9.9248   11.1644    5.9981 N      0
    9.3079    9.1951    6.5895 N      0
    9.2589    8.4303    7.0218 H      0
   11.2173   10.4833    8.3877 P      0
    9.2735    5.4375    9.3950 F      0
    8.6609    3.4893    8.4160 F      0
   10.4414    4.6549    7.6391 F      0
    9.1495    6.4745    7.3938 F      0
    8.5662    4.5259    6.4090 F      0
    7.3808    5.3106    8.1411 F      0
    8.9126    4.9669    7.9072 P      0
  1  2  1
  1  3  1
  1  4  1
  1 48  1
  5 48  1
  5 49  1
  5 51  1
  6  7  1
  6  8  1
  6 48  1
  8  9  1
  8 49  1
  9 10  1
  9 14  1
  9 18  1
 10 11  1
 10 12  1
 10 13  1
 14 15  1
 14 16  1
 14 17  1
 18 19  1
 18 20  1
 18 21  1
 22 23  1
 22 27  1
 22 31  1
 22 51  1
 23 24  1
 23 25  1
 23 26  1
 27 28  1
 27 29  1
 27 30  1
 31 32  1
 31 33  1
 31 34  1
 35 36  1
 35 40  1
 35 44  1
 35 51  1
 36 37  1
 36 38  1
 36 39  1
 40 41  1
 40 42  1
 40 43  1
 44 45  1
 44 46  1
 44 47  1
 49 50  1
 52 58  1
 53 58  1
 54 58  1
 55 58  1
 56 58  1
 57 58  1
M  END
>  <MOL_ID>
molbank-2020-M1141-s001

>  <DOI>
10.3390/M1141

$$$$

File : molbank-2020-M1141-s001-mod.mol

 58 57  0  0  0  0  0  0  0  0999 V2000
   -4.2954    4.5816    1.5691 C      0
   -4.9006    4.6534    2.4728 H      0
   -4.0537    5.5832    1.2133 H      0
   -4.8530    4.0475    0.7998 H      0
   -3.3427    2.4922    2.3530 C      0
   -2.2809    4.5392    2.9305 C      0
   -1.4965    5.1589    2.4960 H      0
   -1.6664    3.3708    3.7410 C      0
   -1.3714    3.8010    5.1793 C      0
   -2.6709    4.2403    5.8570 C      0
   -3.3761    3.4092    5.8637 H      0
   -2.4607    4.5468    6.8816 H      0
   -3.1016    5.0779    5.3083 H      0
   -0.7667    2.6254    5.9495 C      0
    0.1591    2.3124    5.4667 H      0
   -0.5565    2.9319    6.9741 H      0
   -1.4719    1.7943    5.9562 H      0
   -0.3815    4.9676    5.1698 C      0
   -0.8123    5.8052    4.6211 H      0
   -0.1713    5.2741    6.1945 H      0
    0.5443    4.6547    4.6870 H      0
   -0.8393    1.3284    1.7149 C      0
   -0.0732    0.2125    1.0015 C      0
   -0.4466   -0.7555    1.3355 H      0
    0.9882    0.2932    1.2359 H      0
   -0.2156    0.3050   -0.0752 H      0
   -0.7214    1.1407    3.2288 C      0
    0.2240    1.5591    3.5742 H      0
   -1.5473    1.6518    3.7236 H      0
   -0.7570    0.0777    3.4670 H      0
   -0.2494    2.6842    1.3216 C      0
   -0.3334    2.8178    0.2431 H      0
   -0.7952    3.4791    1.8298 H      0
    0.8006    2.7214    1.6116 H      0
   -3.1381   -0.3081    1.9721 C      0
   -2.0081   -0.8850    2.8273 C      0
   -1.9912   -0.3821    3.7942 H      0
   -2.1732   -1.9521    2.9756 H      0
   -1.0550   -0.7316    2.3213 H      0
   -4.3668   -0.0613    2.8498 C      0
   -5.1719    0.3497    2.2405 H      0
   -4.6913   -1.0025    3.2936 H      0
   -4.1128    0.6447    3.6404 H      0
   -3.4948   -1.2991    0.8624 C      0
   -2.5989   -1.5431    0.2914 H      0
   -3.9027   -2.2082    1.3044 H      0
   -4.2368   -0.8522    0.2008 H      0
   -3.0540    3.8551    1.8676 N      0
   -2.7557    2.3569    3.7039 N      0
   -3.4450    2.5400    4.4176 H      0
   -2.5955    1.2660    1.2298 P      0
    7.6806   10.8052   13.6348 F      0
    9.3277   12.4977   13.6282 F      0
    7.6739   12.4660   15.3139 F      0
    5.9882   12.4523   13.6599 F      0
    7.6353   14.1448   13.6532 F      0
    7.6420   12.4840   11.9741 F      0
    7.6580   12.4750   13.6440 P      0
  1  2  1
  1  3  1
  1  4  1
  1 48  1
  5 48  1
  5 49  1
  5 51  1
  6  7  1
  6  8  1
  6 48  1
  8  9  1
  8 49  1
  9 10  1
  9 14  1
  9 18  1
 10 11  1
 10 12  1
 10 13  1
 14 15  1
 14 16  1
 14 17  1
 18 19  1
 18 20  1
 18 21  1
 22 23  1
 22 27  1
 22 31  1
 22 51  1
 23 24  1
 23 25  1
 23 26  1
 27 28  1
 27 29  1
 27 30  1
 31 32  1
 31 33  1
 31 34  1
 35 36  1
 35 40  1
 35 44  1
 35 51  1
 36 37  1
 36 38  1
 36 39  1
 40 41  1
 40 42  1
 40 43  1
 44 45  1
 44 46  1
 44 47  1
 49 50  1
 52 58  1
 53 58  1
 54 58  1
 55 58  1
 56 58  1
 57 58  1
M  END
>  <MOL_ID>
molbank-2020-M1141-s001-mod

>  <DOI>
10.3390/M1141

$$$$

File : molbank-2020-M1140-s004.mol

 17 17  0  0  0  0  0  0  0  0999 V2000
   -0.0969    0.5813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0969   -0.2437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6176   -0.6562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3320   -0.2437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3320    0.5813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6176    0.9938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8938   -0.4572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0465    0.9938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8114    0.9938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3320    0.5813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0465    0.9938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0969    1.4063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8114    2.0337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0342   -1.2395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2470   -2.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1198   -1.3107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9349   -1.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  5  6  1  0
  6  1  1  0
  2  7  1  6
  5  4  1  0
  5  8  1  6
  1  9  1  0
 10  9  1  0
 10 11  2  0
  1 12  1  1
  9 13  1  1
  3  4  1  0
 14 15  1  0
  3 14  1  0
 16 17  1  0
  3 16  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  14  15
M  SBL   1  1  15
M  SMT   1 OMe
M  SBV   1 15  -13.5161    7.9738
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  16  17
M  SBL   2  1  17
M  SMT   2 OMe
M  SBV   2 17  -12.4305    7.9026
M  END
>  <MOL_ID>
molbank-2020-M1140-s004

>  <DOI>
10.3390/M1140

$$$$

File : molbank-2020-M1140-s004-mod.mol

 17 17  0  0  0  0  0  0  0  0999 V2000
    0.6094   -2.4299    1.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8909   -2.7220    1.2346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4738   -2.0037    0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1790   -0.5049    0.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3324   -0.2984    0.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8149   -1.0176    1.3934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5375   -2.2533    2.4196 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6307    1.1920    0.4316 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1877   -3.0947    2.5714 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6604   -2.7894    2.6673 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1459   -2.2395    3.7526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1080   -2.8246    0.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5204   -2.5912    3.7303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8736   -2.5196   -1.1762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1822   -3.8906   -1.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8867   -2.2125   -0.0344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5194   -1.6443   -1.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  5  6  1  0
  6  1  1  0
  2  7  1  0
  5  4  1  0
  5  8  1  0
  1  9  1  0
 10  9  1  0
 10 11  2  0
  1 12  1  0
  9 13  1  0
  3  4  1  0
 14 15  1  0
  3 14  1  0
 16 17  1  0
  3 16  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  14  15
M  SBL   1  1  15
M  SMT   1 OMe
M  SBV   1 15  -13.5161    7.9738
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  16  17
M  SBL   2  1  17
M  SMT   2 OMe
M  SBV   2 17  -12.4305    7.9026
M  END
>  <MOL_ID>
molbank-2020-M1140-s004-mod

>  <DOI>
10.3390/M1140

$$$$

File : molbank-2020-M1140-s003.mol

 34 33  0  0  0  0  0  0  0  0999 V2000
    0.0387   -0.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0387   -1.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7532   -1.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4677   -1.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4677   -0.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7532    0.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7582   -1.3443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6757    0.1068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7532    0.9318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1821    0.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7532   -2.3682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1821   -1.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8966   -1.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7532    1.7568    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    2.1772    1.7568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652    1.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6708    1.7568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0412    1.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652    2.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7532    2.5789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3902    0.5193    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6782    1.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6782    0.9303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1022   -0.7139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3902   -0.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1022    1.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1022    0.9303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4726   -1.7568    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1846   -0.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4726   -0.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7606   -2.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7606   -2.1678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8966   -1.7568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1846   -2.1678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  6  1  0
  6  1  1  0
  2  7  1  6
  1  8  1  1
  6  9  1  6
  5 10  2  0
  3 11  2  0
  4 12  1  0
 12 13  2  0
 19 20  1  0
 17 18  1  0
 15 16  1  0
 14 16  1  0
 14 18  1  0
 14 20  1  0
  9 14  1  0
 26 27  1  0
 24 25  1  0
 22 23  1  0
 21 23  1  0
 21 25  1  0
 21 27  1  0
  8 21  1  0
 33 34  1  0
 31 32  1  0
 29 30  1  0
 28 30  1  0
 28 32  1  0
 28 34  1  0
  7 28  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  7  14  15  16  17  18  19  20
M  SBL   1  1  19
M  SMT   1 SiEt3
M  SBV   1 19  -11.2072    8.6990
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  7  21  22  23  24  25  26  27
M  SBL   2  1  26
M  SMT   2 SiEt3
M  SBV   2 26  -11.9217    8.2865
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  7  28  29  30  31  32  33  34
M  SBL   3  1  33
M  SMT   3 SiEt3
M  SBV   3 33  -11.9217    7.4615
M  END
>  <MOL_ID>
molbank-2020-M1140-s003

>  <DOI>
10.3390/M1140

$$$$

File : molbank-2020-M1140-s003-mod.mol

 34 33  0  0  0  0  0  0  0  0999 V2000
   -2.8646    2.3564   -1.6602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1033    1.0523   -1.4136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6586    1.3623   -1.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2319    1.6935    0.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8222    1.4006   -0.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3635    2.0629   -1.7492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1846    0.2261   -2.5767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4204    2.9429   -2.8852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0783    3.2865   -1.9340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6512    2.0236    0.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1573    1.3453   -2.0077 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2509    1.9610    0.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7044    3.0912    0.7977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5508    3.0990   -2.6097 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -5.4200    2.5755   -5.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4154    1.9805   -4.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1542    3.4114   -0.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7131    2.3424   -1.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5418    4.5736   -3.8641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2060    4.7599   -3.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1406    4.5469   -2.7897 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -4.3559    5.4384   -4.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7634    5.4619   -2.7968 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1109    4.1727   -1.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2218    4.9242   -1.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8544    6.5913   -4.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1169    5.0867   -4.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2489   -1.3711   -2.2527 Si  0  0  0  0  0  0  0  0  0  0  0  0
    0.5010   -1.6648   -2.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7890   -1.8502   -1.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0239   -1.4759   -2.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8266   -1.7566   -1.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1394   -3.8283   -3.5419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2045   -2.3308   -3.8488 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  6  1  0
  6  1  1  0
  2  7  1  0
  1  8  1  0
  6  9  1  0
  5 10  2  0
  3 11  2  0
  4 12  1  0
 12 13  2  0
 19 20  1  0
 17 18  1  0
 15 16  1  0
 14 16  1  0
 14 18  1  0
 14 20  1  0
  9 14  1  0
 26 27  1  0
 24 25  1  0
 22 23  1  0
 21 23  1  0
 21 25  1  0
 21 27  1  0
  8 21  1  0
 33 34  1  0
 31 32  1  0
 29 30  1  0
 28 30  1  0
 28 32  1  0
 28 34  1  0
  7 28  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  7  14  15  16  17  18  19  20
M  SBL   1  1  19
M  SMT   1 SiEt3
M  SBV   1 19  -11.2072    8.6990
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  7  21  22  23  24  25  26  27
M  SBL   2  1  26
M  SMT   2 SiEt3
M  SBV   2 26  -11.9217    8.2865
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  7  28  29  30  31  32  33  34
M  SBL   3  1  33
M  SMT   3 SiEt3
M  SBV   3 33  -11.9217    7.4615
M  END
>  <MOL_ID>
molbank-2020-M1140-s003-mod

>  <DOI>
10.3390/M1140

$$$$

File : molbank-2020-M1140-s002.mol

 13 13  0  0  0  0  0  0  0  0999 V2000
   -0.9595    0.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5470   -0.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2511    0.0692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0444   -0.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6319    0.5746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1662    0.3656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3798    1.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4171    1.3760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4660   -0.6699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7563    0.3610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3720   -0.1399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0444   -0.9649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7563   -1.3760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1
  2  3  1  1
  4  3  1  1
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  1  0
  7  8  1  0
  3  9  1  0
  1 10  1  0
  2 11  1  0
 12 13  1  0
  4 12  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  12  13
M  SBL   1  1  13
M  SMT   1 OMe
M  SBV   1 13   -5.5882    8.8751
M  END
>  <MOL_ID>
molbank-2020-M1140-s002

>  <DOI>
10.3390/M1140

$$$$

File : molbank-2020-M1140-s002-mod.mol

 13 13  0  0  0  0  0  0  0  0999 V2000
   -0.0127    1.0858    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7465    1.5946   -1.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0255    1.1577   -2.4853 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4598    1.6861   -2.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0745    1.2006   -1.2046 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4231    1.6170   -0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1806    1.0646    1.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4827    1.6507    1.2609 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6098    1.6872   -3.6506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6839    1.5478    1.1819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0648    1.0443   -1.2727 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4409    3.1149   -2.3795 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7293    3.7153   -2.5266 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  4  3  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  1  0
  7  8  1  0
  3  9  1  0
  1 10  1  0
  2 11  1  0
 12 13  1  0
  4 12  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  12  13
M  SBL   1  1  13
M  SMT   1 OMe
M  SBV   1 13   -5.5882    8.8751
M  END
>  <MOL_ID>
molbank-2020-M1140-s002-mod

>  <DOI>
10.3390/M1140

$$$$

File : molbank-2020-M1139-s003.mol

 16 17  0  0  0  0  0  0  0  0999 V2000
    1.7862   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -1.0313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.4437    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.0313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.2062    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    1.0313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  1  0
  6  7  2  0
  5  8  1  0
  1  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  8  1  0
 14 15  1  1
 12 16  1  0
M  END
>  <MOL_ID>
molbank-2020-M1139-s003

>  <DOI>
10.3390/M1139

$$$$

File : molbank-2020-M1139-s003-mod.mol

 16 17  0  0  0  0  0  0  0  0999 V2000
    1.1894    2.0959   -0.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3507    1.6724   -0.1325 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4171    0.2264    0.4733 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0756   -0.5877    0.4960 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0015   -0.0041    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0384    1.3028   -0.5154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0026    1.7726   -0.9535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2039   -0.6962    0.0146 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0780    3.6906   -1.2505 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4833    0.0169    0.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2946   -0.6340    1.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4102   -2.0760    1.0114 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0936   -2.7273    1.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2335   -2.1617   -0.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1888   -2.7152    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3229   -2.7094    1.9725 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  1  0
  6  7  2  0
  5  8  1  0
  1  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  8  1  0
 14 15  1  0
 12 16  1  0
M  END
>  <MOL_ID>
molbank-2020-M1139-s003-mod

>  <DOI>
10.3390/M1139

$$$$

File : molbank-2020-M1139-s002.mol

 16 17  0  0  0  0  0  0  0  0999 V2000
    1.7862   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -1.0313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.4437    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.0313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.2062    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    1.0313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  1  0
  6  7  2  0
  5  8  1  0
  1  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  8  1  0
 14 15  1  6
 12 16  1  0
M  END
>  <MOL_ID>
molbank-2020-M1139-s002

>  <DOI>
10.3390/M1139

$$$$

File : molbank-2020-M1139-s002-mod.mol

 16 17  0  0  0  0  0  0  0  0999 V2000
    1.1359    2.0487   -0.9686 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2972    1.7014   -0.4650 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3769    0.3409    0.3129 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0477   -0.4868    0.4179 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0281    0.0153   -0.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0036    1.2493   -0.8286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0452    1.6449   -1.3333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2228   -0.6913   -0.0748 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0100    3.5474   -1.8357 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5093    0.0115    0.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4564   -0.5299   -1.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5354   -1.9924   -0.9257 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2303   -2.6177   -1.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2335   -2.1617   -0.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1645   -2.6783   -0.4532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5620   -2.5351   -1.8255 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  1  0
  6  7  2  0
  5  8  1  0
  1  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  8  1  0
 14 15  1  0
 12 16  1  0
M  END
>  <MOL_ID>
molbank-2020-M1139-s002-mod

>  <DOI>
10.3390/M1139

$$$$

File : molbank-2020-M1138-s001.mol

 38 42  0  0  0  0  0  0  0  0999 V2000
   -1.7859    1.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7859    0.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0714   -0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3570    0.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3570    1.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0714    1.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575   -0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0720    0.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0720    1.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575    1.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7864   -0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5009    0.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5009    1.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7864    1.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575    2.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575    3.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575   -1.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575   -1.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575   -2.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0720   -3.0935    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575    3.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3570    4.3315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0720   -3.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7864   -4.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5009   -3.9185    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5009   -3.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7864   -2.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3564    5.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0723    5.5685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7864    5.1555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7864    4.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0712    3.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2154   -4.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2154   -5.1560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5009   -5.5685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5009    5.5680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2154    5.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2154    4.3305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 10 15  1  0
 15 16  3  0
  7 17  1  0
 17 18  3  0
 18 19  1  0
 19 20  1  0
 16 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 20  1  0
 22 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 22  1  0
 25 33  1  0
 33 34  1  0
 34 35  1  0
 30 36  1  0
 36 37  1  0
 37 38  1  0
M  END
>  <MOL_ID>
molbank-2020-M1138-s001

>  <DOI>
10.3390/M1138

$$$$

File : molbank-2020-M1138-s001-mod.mol

 38 42  0  0  0  0  0  0  0  0999 V2000
   -3.5690    2.2575    0.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5240    3.6398    0.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3500    4.3204    0.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1592    3.6228    0.4571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2042    2.2158    0.6342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4386    1.5495    0.5356 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0703    4.3085    0.5464 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2541    3.5910    0.8177 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2084    2.1847    1.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0211    1.4990    0.9108 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4893    4.2566    0.9110 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6205    3.5479    1.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5756    2.1656    1.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3992    1.4872    1.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0673    0.0796    1.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1051   -1.0841    1.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1166    5.7278    0.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1545    6.8914    0.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2021    8.3503    0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0761    8.6680   -1.1162 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1525   -2.5432    1.4337 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3432   -2.8798    2.7749 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9647   10.0859   -1.4861 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9466   10.3935   -2.6191 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6507    9.5275   -3.7689 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7621    8.1096   -3.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7802    7.8020   -2.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0923   -4.2931    3.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6925   -4.6224    4.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962   -3.7454    5.4759 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3472   -2.3320    5.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2531   -2.0027    3.7922 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5247    9.8452   -4.9060 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2511    8.8655   -6.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8984    9.0098   -6.4864 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5919   -4.0820    6.8171 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0234   -3.0908    7.8345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4001   -3.2102    7.8719 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 10 15  1  0
 15 16  3  0
  7 17  1  0
 17 18  3  0
 18 19  1  0
 19 20  1  0
 16 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 20  1  0
 22 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 22  1  0
 25 33  1  0
 33 34  1  0
 34 35  1  0
 30 36  1  0
 36 37  1  0
 37 38  1  0
M  END
>  <MOL_ID>
molbank-2020-M1138-s001-mod

>  <DOI>
10.3390/M1138

$$$$

File : molbank-2020-M1137-s002.mol

 17 19  0  0  0  0  0  0  0  0999 V2000
   -1.1288    0.8296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3470    1.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3207    0.5997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9879    1.0850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7324    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0926    1.8689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7965    1.3141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4636    0.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2082    0.0443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3832    0.0448    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3213   -0.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0336   -0.6329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0347   -1.4579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7497   -1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4636   -1.4579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4636   -0.6329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7497   -0.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  2  2  0
  1  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  1  1  0
  3 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
M  END
>  <MOL_ID>
molbank-2020-M1137-s002

>  <DOI>
10.3390/M1137

$$$$

File : molbank-2020-M1137-s002-mod.mol

 17 19  0  0  0  0  0  0  0  0999 V2000
   -2.6935    2.9457    1.7264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7826    2.2874    0.7771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0664    2.1530   -0.5599 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9431    1.4517   -1.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0342    1.2000   -0.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6379    1.7843    1.1302 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5314    2.9857    3.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5327    3.6739    3.7282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4856    4.1698    2.9334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1692    3.8003    1.2980 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2792    2.6269   -1.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2703    1.4963   -1.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2582    1.3532   -0.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1675    0.3164   -0.4742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0889   -0.5773   -1.5259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1009   -0.4341   -2.4821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1948    0.6057   -2.3895 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  2  2  0
  1  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  1  1  0
  3 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
M  END
>  <MOL_ID>
molbank-2020-M1137-s002-mod

>  <DOI>
10.3390/M1137

$$$$

File : molbank-2020-M1136-s002.mol

 24 28  0  0  0  0  0  0  0  0999 V2000
    0.6536   -0.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4400    0.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3838    0.8105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6795    0.0403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0383   -0.4789    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0383   -1.3039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7528   -1.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7528   -2.5414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0383   -2.9539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6761   -2.5414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6761   -1.7164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7963    1.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5497   -1.5029    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9990   -2.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4798   -2.8359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3838    2.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7963    2.9539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6213    2.9539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0338    2.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6213    1.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4505   -0.2431    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0338    0.3403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8203    1.1372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0234    1.3507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  1  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  3 12  1  0
  7 13  1  0
 13 14  1  0
 14 15  2  0
 15  8  1  0
 12 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 12  1  0
  1 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24  2  1  0
M  END
>  <MOL_ID>
molbank-2020-M1136-s002

>  <DOI>
10.3390/M1136

$$$$

File : molbank-2020-M1136-s002-mod.mol

 24 28  0  0  0  0  0  0  0  0999 V2000
   -0.7484    3.6612    0.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2109    2.3286    0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0180    1.4778    0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0285    2.2680    0.0044 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6184    3.6053    0.0155 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4688    4.7078    0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8606    4.5347    0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6816    5.6670   -0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0832    6.8789    0.0079 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7783    6.9890    0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9761    5.9399    0.0236 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8581    3.0880   -0.0193 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3288    4.0468   -0.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0467    5.3399   -0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9930   -0.6867   -0.7024 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0068   -2.0666   -0.7060 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0402   -2.7725   -0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9452   -2.1007    0.6887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9665   -0.7210    0.7035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6420    4.6452    0.0427 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9295    4.3773    0.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3995    3.1416    0.0518 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5865    2.0993    0.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  1  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  3 12  1  0
  7 13  1  0
 13 14  1  0
 14 15  2  0
 15  8  1  0
 12 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 12  1  0
  1 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24  2  1  0
M  END
>  <MOL_ID>
molbank-2020-M1136-s002-mod

>  <DOI>
10.3390/M1136

$$$$

File : molbank-2020-M1135-s002.mol

 31 34  0  0  0  0  0  0  0  0999 V2000
   -0.6906    1.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6906    1.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0239    0.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7383    1.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7383    1.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0239    2.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0239   -0.0713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9527   -0.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6906   -0.4838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6906   -1.3088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4051   -1.7213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1196   -1.3088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1196   -0.4838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4051   -0.0713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0389   -1.4280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8459   -1.5995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2584   -0.8850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7063   -0.2719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4258   -1.9800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4051   -2.5463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1196   -2.9588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4051    0.7537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8340   -0.0713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8779    0.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6625    0.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8340    1.5969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2209    2.1490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4363    1.8940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2648    1.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3931    2.9588    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4076    2.4052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 31  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  3  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14  9  2  0
  8 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18  8  2  0
 15 19  2  0
 11 20  1  0
 20 21  1  0
 14 22  1  0
 13 23  2  0
 18 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 27 30  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  1  31
M  SBL   1  1   1
M  SMT   1 ^Me
M  SBV   1   1    0.7170   -0.4139
M  END
>  <MOL_ID>
molbank-2020-M1135-s002

>  <DOI>
10.3390/M1135

$$$$

File : molbank-2020-M1135-s002-mod.mol

 31 34  0  0  0  0  0  0  0  0999 V2000
    0.6393    8.1595    3.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5238    7.2475    2.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4740    7.2157    1.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5334    8.1031    1.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6458    9.0191    2.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6988    9.0474    3.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3512    6.2175   -0.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4613    5.2038    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4491    6.9338   -1.4270 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5571    7.6272   -1.7231 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6973    8.2810   -2.8818 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7189    8.2687   -3.8097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5274    7.5491   -3.5429 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4211    6.8641   -2.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8493    5.4296   -0.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4365    4.2315    0.0811 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6203    3.3502    0.2199 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3515    3.8361    0.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4086    6.5037   -0.2118 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9686    9.0428   -3.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8899    9.6549   -4.4434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6991    6.1540   -1.9961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3814    7.5149   -4.3586 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1005    3.0574    0.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0325    1.7539   -0.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1366    1.0326   -0.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2429    1.6012    0.5484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1798    2.8922    1.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0161    3.6233    0.9264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8442    0.6081    0.7081 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3930    8.1901    4.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 31  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  3  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14  9  2  0
  8 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18  8  2  0
 15 19  2  0
 11 20  1  0
 20 21  1  0
 14 22  1  0
 13 23  2  0
 18 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 27 30  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  1  31
M  SBL   1  1   1
M  SMT   1 ^Me
M  SBV   1   1    0.7170   -0.4139
M  END
>  <MOL_ID>
molbank-2020-M1135-s002-mod

>  <DOI>
10.3390/M1135

$$$$

File : molbank-2020-M1134-s005.mol

 16 17  0  0  0  0  0  0  0  0999 V2000
   -0.7022   -0.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7022   -1.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0039   -1.4717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7105   -1.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7105   -0.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0039    0.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4167   -1.4577    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4167   -1.4717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1229   -1.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1229   -0.1923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4167    0.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4167    1.0592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1311    1.4717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4167    0.2202    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.4167    1.0452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1311   -0.1923    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
 14 15  2  0
 14 16  1  0
  1 14  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  2  7  1  0
  4  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  5  1  0
 11 12  1  0
 12 13  1  0
M  CHG  2  14   1  16  -1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  14  15  16
M  SBL   1  1   3
M  SMT   1 ^NO\s2
M  SBV   1   3    0.7145   -0.4125
M  END
>  <MOL_ID>
molbank-2020-M1134-s005

>  <DOI>
10.3390/M1134

$$$$

File : molbank-2020-M1134-s005-mod.mol

 16 17  0  0  0  0  0  0  0  0999 V2000
    1.1603    2.0835    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3810    1.4120   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    0.0484   -0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2425   -0.6892   -0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0169    1.3958    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8581    2.3240   -0.0229 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2373   -2.0303   -0.0202 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1037   -2.6898   -0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0774   -2.0916    0.0020 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1852   -0.7719    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3987   -0.1742    0.0250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5432   -1.0298    0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1413    3.5635    0.0103 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0788    4.1589    0.0237 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1881    4.1861    0.0037 O   0  5  0  0  0  0  0  0  0  0  0  0
 14 15  2  0
 14 16  1  0
  1 14  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  2  7  1  0
  4  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  5  1  0
 11 12  1  0
 12 13  1  0
M  CHG  2  14   1  16  -1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  14  15  16
M  SBL   1  1   3
M  SMT   1 ^NO\s2
M  SBV   1   3    0.7145   -0.4125
M  END
>  <MOL_ID>
molbank-2020-M1134-s005-mod

>  <DOI>
10.3390/M1134

$$$$

File : molbank-2020-M1134-s004.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C -0.698065 0.013994 0.000000 0
M  V30 2 C -0.698065 -0.838994 0.000000 0
M  V30 3 C 0.008025 -1.265488 0.000000 0
M  V30 4 C 0.714594 -0.838994 0.000000 0
M  V30 5 C 0.714594 0.013994 0.000000 0
M  V30 6 C 0.008025 0.440488 0.000000 0
M  V30 7 Cl -1.412536 -1.251494 0.000000 0
M  V30 8 N 1.420800 -1.265488 0.000000 0
M  V30 9 C 2.127007 -0.838994 0.000000 0
M  V30 10 N 2.127007 0.013994 0.000000 0
M  V30 11 C 1.420800 0.440488 0.000000 0
M  V30 12 N -1.412536 0.426494 0.000000 0 CHG=1
M  V30 13 Cl 1.420800 1.265488 0.000000 0
M  V30 14 O -2.127007 0.013995 0.000000 0 CHG=-1
M  V30 15 O -1.412536 1.251494 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 2 3 4
M  V30 4 1 4 5
M  V30 5 2 5 6
M  V30 6 1 6 1
M  V30 7 1 2 7
M  V30 8 1 4 8
M  V30 9 2 8 9
M  V30 10 1 9 10
M  V30 11 2 10 11
M  V30 12 1 11 5
M  V30 13 1 1 12
M  V30 14 1 11 13
M  V30 15 1 12 14
M  V30 16 2 12 15
M  V30 END BOND
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2020-M1134-s004

>  <DOI>
10.3390/M1134

$$$$

File : molbank-2020-M1134-s004-mod.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C  -1.244313 2.401173 0.021042 0
M  V30 2 C  -0.021466 1.731746 0.011564 0
M  V30 3 C  1.156714 2.419014 0.004005 0
M  V30 4 C  1.140232 3.820327 0.011227 0
M  V30 5 C  -0.105027 4.499970 0.026307 0
M  V30 6 C  -1.297337 3.762569 0.033735 0
M  V30 7 Cl 0.002075 -0.004068 0.002017 0
M  V30 8 N  2.267498 4.544054 0.004770 0
M  V30 9 C  2.212371 5.854213 0.012326 0
M  V30 10 N  1.070451 6.525942 0.026421 0
M  V30 11 C  -0.095336 5.908036 0.033792 0
M  V30 12 N  -2.502767 1.621881 0.022815 0 CHG=1
M  V30 13 Cl -1.579614 6.808177 0.052817 0
M  V30 14 O  -3.575848 2.198036 0.031071 0 CHG=-1
M  V30 15 O  -2.465218 0.404479 0.016019 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 6 1 6 1
M  V30 13 1 1 12
M  V30 2 1 2 3
M  V30 7 1 2 7
M  V30 3 2 3 4
M  V30 4 1 4 5
M  V30 8 1 4 8
M  V30 5 2 5 6
M  V30 12 1 11 5
M  V30 9 2 8 9
M  V30 10 1 9 10
M  V30 11 2 10 11
M  V30 14 1 11 13
M  V30 15 1 12 14
M  V30 16 2 12 15
M  V30 END BOND
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2020-M1134-s004-mod

>  <DOI>
10.3390/M1134

$$$$

File : molbank-2020-M1134-s003.mol

 15 16  0  0  0  0  0  0  0  0999 V2000
   -0.7145    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.4125    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
 13 14  2  0
 13 15  1  0
  1 13  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
 10 11  2  0
  2 12  1  0
M  CHG  2  13   1  15  -1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  13  14  15
M  SBL   1  1   3
M  SMT   1 ^NO\s2
M  SBV   1   3    0.7145   -0.4125
M  END
>  <MOL_ID>
molbank-2020-M1134-s003

>  <DOI>
10.3390/M1134

$$$$

File : molbank-2020-M1134-s003-mod.mol

 15 16  0  0  0  0  0  0  0  0999 V2000
   -1.3063    1.9364    0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3166    3.3264    0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5061    4.0230    0.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7137    3.3226    0.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6928    1.9100    0.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4767    1.2296    0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9092    3.9634    0.0451 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0313    3.3100    0.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1058    1.9535    0.0403 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9807    1.2013    0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0332   -0.0149    0.0257 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1862    4.1954    0.0246 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0144    1.2138    0.0087 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0320    1.8371    0.0021 O   0  5  0  0  0  0  0  0  0  0  0  0
 13 14  2  0
 13 15  1  0
  1 13  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
 10 11  2  0
  2 12  1  0
M  CHG  2  13   1  15  -1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  13  14  15
M  SBL   1  1   3
M  SMT   1 ^NO\s2
M  SBV   1   3    0.7145   -0.4125
M  END
>  <MOL_ID>
molbank-2020-M1134-s003-mod

>  <DOI>
10.3390/M1134

$$$$

File : molbank-2020-M1134-s002.mol

 12 13  0  0  0  0  0  0  0  0999 V2000
   -1.0717    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  2  7  1  0
  4  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11  5  1  0
 11 12  2  0
M  END
>  <MOL_ID>
molbank-2020-M1134-s002

>  <DOI>
10.3390/M1134

$$$$

File : molbank-2020-M1134-s002-mod.mol

 12 13  0  0  0  0  0  0  0  0999 V2000
    1.1680    1.7855    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1570    3.1753    0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0328    3.8714    0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2413    3.1739    0.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2258    1.7609    0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0126    1.0758    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6595    4.0449   -0.0020 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4349    3.8187    0.0463 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5591    3.1692    0.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6385    1.8129    0.0485 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5161    1.0567    0.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5730   -0.1592    0.0281 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  2  7  1  0
  4  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11  5  1  0
 11 12  2  0
M  END
>  <MOL_ID>
molbank-2020-M1134-s002-mod

>  <DOI>
10.3390/M1134

$$$$

File : molbank-2020-M1134-s001.mol

 11 11  0  0  0  0  0  0  0  0999 V2000
   -1.0718    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0718   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.0001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  2  8  1  0
  4  9  1  0
  7 10  1  0
  7 11  2  0
M  END
>  <MOL_ID>
molbank-2020-M1134-s001

>  <DOI>
10.3390/M1134

$$$$

File : molbank-2020-M1134-s001-mod.mol

 11 11  0  0  0  0  0  0  0  0999 V2000
    0.1212    5.1866   -0.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3108    5.8133    0.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4827    5.0874    0.3560 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    3.7208    0.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2728    3.0847   -0.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0954    3.8332   -0.3290 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2520    1.6373   -0.5105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3269    7.5203    0.5811 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6502    2.9878    0.2063 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1239    1.0512   -0.9582 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2521    0.9710   -0.3289 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  2  8  1  0
  4  9  1  0
  7 10  1  0
  7 11  2  0
M  END
>  <MOL_ID>
molbank-2020-M1134-s001-mod

>  <DOI>
10.3390/M1134

$$$$

File : molbank-2020-M1133-s002.mol

 26 25  0  0  0  0  0  0  0  0999 V2000
    1.2263    0.0066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0488    0.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8738    0.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2418   -0.0047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4168   -0.0047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4082   -0.0047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2863   -0.7097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9646   -0.7097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3037   -1.2971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2863    0.7192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9646    0.7192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3037    0.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9820    0.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9472    1.3066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2689    1.3066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9299    1.8940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3499   -0.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6717   -0.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3325   -0.7192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2977   -1.8940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6369   -1.3066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3151   -1.3066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6543   -0.7192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9820    0.4474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3295    0.2620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8428    0.7344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0
  4  5  2  0
  6  1  3  0
  5  6  1  4
  1  2  1  4
  8  9  1  0
  7  8  1  0
  3  7  1  0
 15 16  1  0
 14 15  1  0
 12 13  1  0
 11 12  1  0
 10 11  1  0
 10 14  1  0
  3 10  1  0
 22 23  1  0
 21 22  1  0
 20 21  1  0
 19 23  1  0
 18 19  1  0
 17 18  1  0
  4 23  1  0
 25 26  1  0
 24 25  1  0
  4 26  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3   7   8   9
M  SBL   1  1   8
M  SMT   1 OCH2CH3
M  SBV   1  8   -6.9914    4.0905
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  7  10  11  12  13  14  15  16
M  SBL   2  1  15
M  SMT   2 CH(OCH2CH3)2
M  SBV   2 15   -6.9914    5.5194
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  7  17  18  19  20  21  22  23
M  SBL   3  1  22
M  SMT   3 CH(OH2CH3C)2
M  SBV   3 22   -7.8164    4.0905
M  STY  1   4 SUP
M  SLB  1   4   4
M  SAL   4  3  24  25  26
M  SBL   4  1  25
M  SMT   4 CH3CH2O
M  SBV   4 25  -10.0049    5.5441
M  END
>  <MOL_ID>
molbank-2020-M1133-s002

>  <DOI>
10.3390/M1133

$$$$

File : molbank-2020-M1133-s002-mod.mol

 26 25  0  0  0  0  0  0  0  0999 V2000
   -2.0680    2.9046    1.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0487    3.9468    1.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7103    5.2020    1.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9719    1.2868    0.8637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2831    1.0080    1.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2639    2.0502    1.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6057    6.2075    1.2158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8912    5.8572    1.7323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7583    7.1133    1.8370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3341    5.4954    0.5205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4468    6.2588   -0.6822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2280    6.3628   -1.4209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4340    7.2957   -2.6160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5914    6.2390    1.4888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2372    7.4382    1.9211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3709    8.1332    2.9733 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9954    0.0268    3.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0077   -0.4503    2.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0811    0.5972    1.7717 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7200   -1.3395   -2.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0691   -1.2906   -0.6596 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5468    0.0186   -0.4249 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0245    0.2087    0.8916 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3460    4.6970    0.7296 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1960    3.2779    1.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2944    2.5383    0.4556 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0
  4  5  2  0
  6  1  3  0
  5  6  1  0
  1  2  1  0
  8  9  1  0
  7  8  1  0
  3  7  1  0
 15 16  1  0
 14 15  1  0
 12 13  1  0
 11 12  1  0
 10 11  1  0
 10 14  1  0
  3 10  1  0
 22 23  1  0
 21 22  1  0
 20 21  1  0
 19 23  1  0
 18 19  1  0
 17 18  1  0
  4 23  1  0
 25 26  1  0
 24 25  1  0
  4 26  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3   7   8   9
M  SBL   1  1   8
M  SMT   1 OCH2CH3
M  SBV   1  8   -6.9914    4.0905
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  7  10  11  12  13  14  15  16
M  SBL   2  1  15
M  SMT   2 CH(OCH2CH3)2
M  SBV   2 15   -6.9914    5.5194
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  7  17  18  19  20  21  22  23
M  SBL   3  1  22
M  SMT   3 CH(OH2CH3C)2
M  SBV   3 22   -7.8164    4.0905
M  STY  1   4 SUP
M  SLB  1   4   4
M  SAL   4  3  24  25  26
M  SBL   4  1  25
M  SMT   4 CH3CH2O
M  SBV   4 25  -10.0049    5.5441
M  END
>  <MOL_ID>
molbank-2020-M1133-s002-mod

>  <DOI>
10.3390/M1133

$$$$

File : molbank-2020-M1132-s002.mol

 31 34  0  0  0  0  0  0  0  0999 V2000
   -2.6748    0.7204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6748   -0.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9603   -0.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2458   -0.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2458    0.7204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9603    1.1329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5338    1.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5338    1.9536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1782    0.7204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8901    1.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6046    0.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3191    1.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3191    1.9565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6046    2.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8901    1.9565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6046   -0.1060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3191   -0.5185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0336   -0.1060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0336    0.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5338   -0.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5338   -1.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1806   -1.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8951   -1.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8951   -0.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1806   -0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6071   -1.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3191   -1.3406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3904    1.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9614   -1.9565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3904   -1.9565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6759   -2.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 11 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 12  1  0
  4 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 23 26  1  0
 26 27  2  0
  1 28  1  0
 26 29  1  0
 29 31  1  0
 30 31  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  1  28
M  SBL   1  1  31
M  SMT   1 Me
M  SBV   1 31  -13.0979   11.1260
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  3  29  30  31
M  SBL   2  1  32
M  SMT   2 OEt
M  SBV   2 32  -12.0280   10.5080
M  END
>  <MOL_ID>
molbank-2020-M1132-s002

>  <DOI>
10.3390/M1132

$$$$

File : molbank-2020-M1132-s002-mod.mol

 31 34  0  0  0  0  0  0  0  0999 V2000
   -0.1044    5.6044   -0.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2261    6.3100    0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3900    5.6443    0.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4429    4.2553    0.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3017    3.5371   -0.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1355    4.2266   -0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3408    2.0633   -0.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3908    1.4733   -0.0562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2124    1.3719   -0.4780 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2660   -0.0123   -0.6504 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6681   -0.6618   -1.4868 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5933   -2.0678   -1.6397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4083   -2.7890   -0.9703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2991   -2.1351   -0.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2343   -0.7547   -0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6161    0.0280   -2.1266 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4859   -0.5690   -2.9048 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4656   -1.9479   -3.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5291   -2.7140   -2.4700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6911    3.5374    0.6050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6871    2.5849    1.6252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8467    1.9172    1.9485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0281    2.1933    1.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0311    3.1472    0.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8719    3.8180   -0.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2724    1.4781    1.6014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2694    0.6492    2.4896 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1583    6.3454   -0.7565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4111    1.7446    0.9325 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7807    1.4386    0.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5959    1.0035    1.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 11 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 12  1  0
  4 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 23 26  1  0
 26 27  2  0
  1 28  1  0
 26 29  1  0
 29 31  1  0
 30 31  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  1  28
M  SBL   1  1  31
M  SMT   1 Me
M  SBV   1 31  -13.0979   11.1260
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  3  29  30  31
M  SBL   2  1  32
M  SMT   2 OEt
M  SBV   2 32  -12.0280   10.5080
M  END
>  <MOL_ID>
molbank-2020-M1132-s002-mod

>  <DOI>
10.3390/M1132

$$$$

File : molbank-2020-M1131-s002.mol

 29 30  0  0  0  0  0  0  0  0999 V2000
   -2.6602    0.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4887   -0.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7041   -0.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0908   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2624    0.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0471    0.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2703   -0.2415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0652    0.5123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5479    1.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4619    1.8820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4417   -0.6526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1537   -0.2415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8659   -0.6526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2703   -1.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1537    0.5807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5778   -0.2415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2606    1.7036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3747    0.7672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0721   -1.0357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4905   -1.5042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9229   -1.5684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3749   -1.8820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0483   -1.8247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7377   -1.3876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2355   -1.3744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7930    0.7656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7913    0.5554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3747   -0.0279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2923   -0.6540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  5  6  2  0
  6  1  1  0
  4  5  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  9 10  2  0
  7 11  1  0
 11 12  1  0
 12 13  1  0
  7 14  1  0
 12 15  2  0
 13 16  1  0
  6 17  1  0
  1 18  1  0
  2 19  1  0
  3 20  1  0
 14 21  1  0
 14 22  1  0
 14 23  1  0
 11 24  1  0
 11 25  1  0
  8 26  1  0
 16 27  1  0
 16 28  1  0
 16 29  1  0
M  END
>  <MOL_ID>
molbank-2020-M1131-s002

>  <DOI>
10.3390/M1131

$$$$

File : molbank-2020-M1131-s002-mod.mol

 29 30  0  0  0  0  0  0  0  0999 V2000
    4.1860    2.0815   -0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4139    3.2293   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0317    3.1388   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4242    1.9049   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1944    0.7394   -0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5866    0.8387   -0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0178    1.4631    0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2806   -0.4190   -0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6333   -1.5822   -0.0220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7138    1.9725    1.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1007    1.3885    1.3536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9010    1.6982    2.3858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7378    1.9860   -1.2346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4923    0.6414    0.4884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2236    1.0990    2.3974 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1931   -0.0549   -0.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2632    2.1586   -0.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8901    4.1986   -0.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4315    4.0366    0.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7699    1.6356   -1.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7240    3.0759   -1.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2322    1.6190   -2.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1413    1.6703    2.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7789    3.0600    1.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7787   -0.5797    0.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7652    1.4312    3.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7680    1.4028    1.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1303    0.0131    2.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  5  6  2  0
  6  1  1  0
  4  5  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  9 10  2  0
  7 11  1  0
 11 12  1  0
 12 13  1  0
  7 14  1  0
 12 15  2  0
 13 16  1  0
  6 17  1  0
  1 18  1  0
  2 19  1  0
  3 20  1  0
 14 21  1  0
 14 22  1  0
 14 23  1  0
 11 24  1  0
 11 25  1  0
  8 26  1  0
 16 27  1  0
 16 28  1  0
 16 29  1  0
M  END
>  <MOL_ID>
molbank-2020-M1131-s002-mod

>  <DOI>
10.3390/M1131

$$$$

File : molbank-2020-M1130-s007.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 * -3.848750 -0.122158 -0.021152 0
M  V30 2 C -4.892640 0.013220 -0.101533 0
M  V30 3 C -5.060804 -0.929136 0.045477 0
M  V30 4 C -3.549438 -0.745108 0.099418 0
M  V30 5 C -2.457955 0.295611 -0.012692 0
M  V30 6 C -3.279740 0.755683 -0.134320 0
M  V30 7 C -3.694334 -3.648327 0.572182 0
M  V30 8 C -2.931777 -4.006867 0.673715 0
M  V30 9 C -1.269168 -3.240078 0.638813 0
M  V30 10 C -1.006874 -2.410889 0.516128 0
M  V30 11 C -2.497087 -2.663665 0.474878 0
M  V30 12 * -2.279214 -3.194599 0.575355 0
M  V30 13 Fe -2.842936 -1.892645 -0.012692 0
M  V30 14 P -1.014277 0.780008 -0.012692 0
M  V30 15 C -0.246431 2.153882 -0.012692 0
M  V30 16 * 1.525115 -0.094658 -0.012692 0
M  V30 17 C 1.675300 -1.140664 -0.012692 0
M  V30 18 C 2.637752 -1.037015 -0.012692 0
M  V30 19 C 2.050762 0.368587 -0.012692 0
M  V30 20 C 0.743520 1.127972 -0.012692 0
M  V30 21 C 0.517185 0.205711 -0.012692 0
M  V30 22 C 4.916965 1.045477 -0.012692 0
M  V30 23 C 5.060804 1.883127 -0.012692 0
M  V30 24 C 3.865671 3.270749 -0.012692 0
M  V30 25 C 2.987830 3.289788 -0.012692 0
M  V30 26 C 3.635105 1.923318 -0.012692 0
M  V30 27 * 4.093063 2.282914 -0.012692 0
M  V30 28 Fe 2.894758 1.196718 -0.012692 0
M  V30 29 C 0.864090 2.385506 -1.029082 0
M  V30 30 C 1.647801 3.691691 -1.016391 0
M  V30 31 C 1.319933 4.766251 0.012690 0
M  V30 32 C 0.209411 4.534628 1.029082 0
M  V30 33 C -0.573241 3.228444 1.016391 0
M  V30 34 C 1.315703 -2.316760 -0.012692 0
M  V30 35 C 2.095182 -3.370168 0.763615 0
M  V30 36 C -3.208878 2.257530 -0.378634 0
M  V30 37 C -4.216808 3.090951 0.400844 0
M  V30 38 S -1.014277 -0.742992 -0.012692 0
M  V30 39 O -3.962976 4.592798 0.400844 0
M  V30 40 O 1.488099 -4.766251 0.763615 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 13 CFG=3 ENDPTS=(5 3 6 4 2 5) ATTACH=ANY
M  V30 2 4 2 3
M  V30 3 4 3 4
M  V30 4 4 5 4
M  V30 5 4 5 6
M  V30 6 4 2 6
M  V30 7 4 7 8
M  V30 8 4 8 9
M  V30 9 4 10 9
M  V30 10 4 10 11
M  V30 11 4 7 11
M  V30 12 1 13 12 CFG=3 ENDPTS=(5 7 8 9 10 11) ATTACH=ANY
M  V30 13 1 5 14
M  V30 14 1 14 15
M  V30 15 1 16 28 CFG=3 ENDPTS=(5 17 20 18 19 21) ATTACH=ANY
M  V30 16 4 17 18
M  V30 17 4 18 19
M  V30 18 4 20 19
M  V30 19 4 20 21
M  V30 20 4 17 21
M  V30 21 4 22 23
M  V30 22 4 23 24
M  V30 23 4 25 24
M  V30 24 4 25 26
M  V30 25 4 22 26
M  V30 26 1 28 27 CFG=3 ENDPTS=(5 26 25 22 23 24) ATTACH=ANY
M  V30 27 1 21 14
M  V30 28 2 15 29
M  V30 29 1 29 30
M  V30 30 2 30 31
M  V30 31 1 31 32
M  V30 32 2 32 33
M  V30 33 1 33 15
M  V30 34 1 17 34
M  V30 35 1 34 35
M  V30 36 1 6 36
M  V30 37 1 36 37
M  V30 38 2 14 38
M  V30 39 1 37 39
M  V30 40 1 35 40
M  V30 END BOND
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2020-M1130-s007

>  <DOI>
10.3390/M1130

$$$$

File : molbank-2020-M1130-s007-mod.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 * -3.848750 -0.122158 -0.021152 0
M  V30 2 C -4.892640 0.013220 -0.101533 0
M  V30 3 C -5.060804 -0.929136 0.045477 0
M  V30 4 C -3.549438 -0.745108 0.099418 0
M  V30 5 C -2.457955 0.295611 -0.012692 0
M  V30 6 C -3.279740 0.755683 -0.134320 0
M  V30 7 C -3.694334 -3.648327 0.572182 0
M  V30 8 C -2.931777 -4.006867 0.673715 0
M  V30 9 C -1.269168 -3.240078 0.638813 0
M  V30 10 C -1.006874 -2.410889 0.516128 0
M  V30 11 C -2.497087 -2.663665 0.474878 0
M  V30 12 * -2.279214 -3.194599 0.575355 0
M  V30 13 Fe -2.842936 -1.892645 -0.012692 0
M  V30 14 P -1.014277 0.780008 -0.012692 0
M  V30 15 C -0.246431 2.153882 -0.012692 0
M  V30 16 * 1.525115 -0.094658 -0.012692 0
M  V30 17 C 1.675300 -1.140664 -0.012692 0
M  V30 18 C 2.637752 -1.037015 -0.012692 0
M  V30 19 C 2.050762 0.368587 -0.012692 0
M  V30 20 C 0.743520 1.127972 -0.012692 0
M  V30 21 C 0.517185 0.205711 -0.012692 0
M  V30 22 C 4.916965 1.045477 -0.012692 0
M  V30 23 C 5.060804 1.883127 -0.012692 0
M  V30 24 C 3.865671 3.270749 -0.012692 0
M  V30 25 C 2.987830 3.289788 -0.012692 0
M  V30 26 C 3.635105 1.923318 -0.012692 0
M  V30 27 * 4.093063 2.282914 -0.012692 0
M  V30 28 Fe 2.894758 1.196718 -0.012692 0
M  V30 29 C 0.864090 2.385506 -1.029082 0
M  V30 30 C 1.647801 3.691691 -1.016391 0
M  V30 31 C 1.319933 4.766251 0.012690 0
M  V30 32 C 0.209411 4.534628 1.029082 0
M  V30 33 C -0.573241 3.228444 1.016391 0
M  V30 34 C 1.315703 -2.316760 -0.012692 0
M  V30 35 C 2.095182 -3.370168 0.763615 0
M  V30 36 C -3.208878 2.257530 -0.378634 0
M  V30 37 C -4.216808 3.090951 0.400844 0
M  V30 38 S -1.014277 -0.742992 -0.012692 0
M  V30 39 O -3.962976 4.592798 0.400844 0
M  V30 40 O 1.488099 -4.766251 0.763615 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 13 CFG=3 ENDPTS=(5 3 6 4 2 5) ATTACH=ANY
M  V30 2 4 2 3
M  V30 3 4 3 4
M  V30 4 4 5 4
M  V30 5 4 5 6
M  V30 6 4 2 6
M  V30 7 4 7 8
M  V30 8 4 8 9
M  V30 9 4 10 9
M  V30 10 4 10 11
M  V30 11 4 7 11
M  V30 12 1 13 12 CFG=3 ENDPTS=(5 7 8 9 10 11) ATTACH=ANY
M  V30 13 1 5 14
M  V30 14 1 14 15
M  V30 15 1 16 28 CFG=3 ENDPTS=(5 17 20 18 19 21) ATTACH=ANY
M  V30 16 4 17 18
M  V30 17 4 18 19
M  V30 18 4 20 19
M  V30 19 4 20 21
M  V30 20 4 17 21
M  V30 21 4 22 23
M  V30 22 4 23 24
M  V30 23 4 25 24
M  V30 24 4 25 26
M  V30 25 4 22 26
M  V30 26 1 28 27 CFG=3 ENDPTS=(5 26 25 22 23 24) ATTACH=ANY
M  V30 27 1 21 14
M  V30 28 2 15 29
M  V30 29 1 29 30
M  V30 30 2 30 31
M  V30 31 1 31 32
M  V30 32 2 32 33
M  V30 33 1 33 15
M  V30 34 1 17 34
M  V30 35 1 34 35
M  V30 36 1 6 36
M  V30 37 1 36 37
M  V30 38 2 14 38
M  V30 39 1 37 39
M  V30 40 1 35 40
M  V30 END BOND
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2020-M1130-s007-mod

>  <DOI>
10.3390/M1130

$$$$

File : molbank-2020-M1130-s006.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 * -3.848750 -0.501850 -0.021152 0
M  V30 2 C -4.892640 -0.366472 -0.101533 0
M  V30 3 C -5.060804 -1.308828 0.045477 0
M  V30 4 C -3.549438 -1.124800 0.099418 0
M  V30 5 C -2.457955 -0.084081 -0.012692 0
M  V30 6 C -3.279740 0.375991 -0.134320 0
M  V30 7 C -3.694334 -4.028019 0.572182 0
M  V30 8 C -2.931777 -4.386559 0.673715 0
M  V30 9 C -1.269168 -3.619770 0.638813 0
M  V30 10 C -1.006874 -2.790582 0.516128 0
M  V30 11 C -2.497087 -3.043357 0.474878 0
M  V30 12 * -2.279214 -3.574291 0.575355 0
M  V30 13 Fe -2.842936 -2.272337 -0.012692 0
M  V30 14 P -1.014277 0.400316 -0.012692 0
M  V30 15 C -0.246431 1.774190 -0.012692 0
M  V30 16 * 1.525115 -0.474351 -0.012692 0
M  V30 17 C 1.675300 -1.520356 -0.012692 0
M  V30 18 C 2.637752 -1.416708 -0.012692 0
M  V30 19 C 2.050762 -0.011106 -0.012692 0
M  V30 20 C 0.743520 0.748280 -0.012692 0
M  V30 21 C 0.517185 -0.173981 -0.012692 0
M  V30 22 C 4.916965 0.665785 -0.012692 0
M  V30 23 C 5.060804 1.503435 -0.012692 0
M  V30 24 C 3.865671 2.891057 -0.012692 0
M  V30 25 C 2.987830 2.910095 -0.012692 0
M  V30 26 C 3.635105 1.543626 -0.012692 0
M  V30 27 * 4.093063 1.903222 -0.012692 0
M  V30 28 Fe 2.894758 0.817026 -0.012692 0
M  V30 29 C 0.864090 2.005813 -1.029082 0
M  V30 30 C 1.647801 3.311999 -1.016391 0
M  V30 31 C 1.319933 4.386559 0.012690 0
M  V30 32 C 0.209411 4.154936 1.029082 0
M  V30 33 C -0.573241 2.848752 1.016391 0
M  V30 34 C 1.315703 -2.696452 -0.012692 0
M  V30 35 C 2.095182 -3.749860 0.763615 0
M  V30 36 C -3.208878 1.877838 -0.378634 0
M  V30 37 C -4.216808 2.711259 0.400844 0
M  V30 38 S -1.014277 -1.122684 -0.012692 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 13 CFG=3 ENDPTS=(5 6 5 4 3 2) ATTACH=ANY
M  V30 2 4 2 3
M  V30 3 4 3 4
M  V30 4 4 5 4
M  V30 5 4 5 6
M  V30 6 4 2 6
M  V30 7 4 7 8
M  V30 8 4 8 9
M  V30 9 4 10 9
M  V30 10 4 10 11
M  V30 11 4 7 11
M  V30 12 1 13 12 CFG=3 ENDPTS=(5 8 7 9 10 11) ATTACH=ANY
M  V30 13 1 5 14
M  V30 14 1 14 15
M  V30 15 1 16 28 CFG=3 ENDPTS=(5 17 19 20 21 18) ATTACH=ANY
M  V30 16 4 17 18
M  V30 17 4 18 19
M  V30 18 4 20 19
M  V30 19 4 20 21
M  V30 20 4 17 21
M  V30 21 4 22 23
M  V30 22 4 23 24
M  V30 23 4 25 24
M  V30 24 4 25 26
M  V30 25 4 22 26
M  V30 26 1 28 27 CFG=3 ENDPTS=(5 23 22 25 24 26) ATTACH=ANY
M  V30 27 1 21 14
M  V30 28 2 15 29
M  V30 29 1 29 30
M  V30 30 2 30 31
M  V30 31 1 31 32
M  V30 32 2 32 33
M  V30 33 1 33 15
M  V30 34 1 17 34
M  V30 35 2 34 35
M  V30 36 1 6 36
M  V30 37 2 36 37
M  V30 38 2 14 38
M  V30 END BOND
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2020-M1130-s006

>  <DOI>
10.3390/M1130

$$$$

File : molbank-2020-M1130-s006-mod.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 * -3.848750 -0.501850 -0.021152 0
M  V30 2 C -4.892640 -0.366472 -0.101533 0
M  V30 3 C -5.060804 -1.308828 0.045477 0
M  V30 4 C -3.549438 -1.124800 0.099418 0
M  V30 5 C -2.457955 -0.084081 -0.012692 0
M  V30 6 C -3.279740 0.375991 -0.134320 0
M  V30 7 C -3.694334 -4.028019 0.572182 0
M  V30 8 C -2.931777 -4.386559 0.673715 0
M  V30 9 C -1.269168 -3.619770 0.638813 0
M  V30 10 C -1.006874 -2.790582 0.516128 0
M  V30 11 C -2.497087 -3.043357 0.474878 0
M  V30 12 * -2.279214 -3.574291 0.575355 0
M  V30 13 Fe -2.842936 -2.272337 -0.012692 0
M  V30 14 P -1.014277 0.400316 -0.012692 0
M  V30 15 C -0.246431 1.774190 -0.012692 0
M  V30 16 * 1.525115 -0.474351 -0.012692 0
M  V30 17 C 1.675300 -1.520356 -0.012692 0
M  V30 18 C 2.637752 -1.416708 -0.012692 0
M  V30 19 C 2.050762 -0.011106 -0.012692 0
M  V30 20 C 0.743520 0.748280 -0.012692 0
M  V30 21 C 0.517185 -0.173981 -0.012692 0
M  V30 22 C 4.916965 0.665785 -0.012692 0
M  V30 23 C 5.060804 1.503435 -0.012692 0
M  V30 24 C 3.865671 2.891057 -0.012692 0
M  V30 25 C 2.987830 2.910095 -0.012692 0
M  V30 26 C 3.635105 1.543626 -0.012692 0
M  V30 27 * 4.093063 1.903222 -0.012692 0
M  V30 28 Fe 2.894758 0.817026 -0.012692 0
M  V30 29 C 0.864090 2.005813 -1.029082 0
M  V30 30 C 1.647801 3.311999 -1.016391 0
M  V30 31 C 1.319933 4.386559 0.012690 0
M  V30 32 C 0.209411 4.154936 1.029082 0
M  V30 33 C -0.573241 2.848752 1.016391 0
M  V30 34 C 1.315703 -2.696452 -0.012692 0
M  V30 35 C 2.095182 -3.749860 0.763615 0
M  V30 36 C -3.208878 1.877838 -0.378634 0
M  V30 37 C -4.216808 2.711259 0.400844 0
M  V30 38 S -1.014277 -1.122684 -0.012692 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 13 CFG=3 ENDPTS=(5 6 5 4 3 2) ATTACH=ANY
M  V30 2 4 2 3
M  V30 3 4 3 4
M  V30 4 4 5 4
M  V30 5 4 5 6
M  V30 6 4 2 6
M  V30 7 4 7 8
M  V30 8 4 8 9
M  V30 9 4 10 9
M  V30 10 4 10 11
M  V30 11 4 7 11
M  V30 12 1 13 12 CFG=3 ENDPTS=(5 8 7 9 10 11) ATTACH=ANY
M  V30 13 1 5 14
M  V30 14 1 14 15
M  V30 15 1 16 28 CFG=3 ENDPTS=(5 17 19 20 21 18) ATTACH=ANY
M  V30 16 4 17 18
M  V30 17 4 18 19
M  V30 18 4 20 19
M  V30 19 4 20 21
M  V30 20 4 17 21
M  V30 21 4 22 23
M  V30 22 4 23 24
M  V30 23 4 25 24
M  V30 24 4 25 26
M  V30 25 4 22 26
M  V30 26 1 28 27 CFG=3 ENDPTS=(5 23 22 25 24 26) ATTACH=ANY
M  V30 27 1 21 14
M  V30 28 2 15 29
M  V30 29 1 29 30
M  V30 30 2 30 31
M  V30 31 1 31 32
M  V30 32 2 32 33
M  V30 33 1 33 15
M  V30 34 1 17 34
M  V30 35 2 34 35
M  V30 36 1 6 36
M  V30 37 2 36 37
M  V30 38 2 14 38
M  V30 END BOND
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2020-M1130-s006-mod

>  <DOI>
10.3390/M1130

$$$$

File : molbank-2020-M1130-s005.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 * -3.848750 -0.122158 -0.021152 0
M  V30 2 C -4.892640 0.013220 -0.101533 0
M  V30 3 C -5.060804 -0.929136 0.045477 0
M  V30 4 C -3.549438 -0.745108 0.099418 0
M  V30 5 C -2.457955 0.295611 -0.012692 0
M  V30 6 C -3.279740 0.755683 -0.134320 0
M  V30 7 C -3.694334 -3.648327 0.572182 0
M  V30 8 C -2.931777 -4.006867 0.673715 0
M  V30 9 C -1.269168 -3.240078 0.638813 0
M  V30 10 C -1.006874 -2.410889 0.516128 0
M  V30 11 C -2.497087 -2.663665 0.474878 0
M  V30 12 * -2.279214 -3.194599 0.575355 0
M  V30 13 Fe -2.842936 -1.892645 -0.012692 0
M  V30 14 P -1.014277 0.780008 -0.012692 0
M  V30 15 C -0.246431 2.153882 -0.012692 0
M  V30 16 * 1.525115 -0.094658 -0.012692 0
M  V30 17 C 1.675300 -1.140664 -0.012692 0
M  V30 18 C 2.637752 -1.037015 -0.012692 0
M  V30 19 C 2.050762 0.368587 -0.012692 0
M  V30 20 C 0.743520 1.127972 -0.012692 0
M  V30 21 C 0.517185 0.205711 -0.012692 0
M  V30 22 C 4.916965 1.045477 -0.012692 0
M  V30 23 C 5.060804 1.883127 -0.012692 0
M  V30 24 C 3.865671 3.270749 -0.012692 0
M  V30 25 C 2.987830 3.289788 -0.012692 0
M  V30 26 C 3.635105 1.923318 -0.012692 0
M  V30 27 * 4.093063 2.282914 -0.012692 0
M  V30 28 Fe 2.894758 1.196718 -0.012692 0
M  V30 29 C 0.864090 2.385506 -1.029082 0
M  V30 30 C 1.647801 3.691691 -1.016391 0
M  V30 31 C 1.319933 4.766251 0.012690 0
M  V30 32 C 0.209411 4.534628 1.029082 0
M  V30 33 C -0.573241 3.228444 1.016391 0
M  V30 34 C 1.315703 -2.316760 -0.012692 0
M  V30 35 C 2.095182 -3.370168 0.763615 0
M  V30 36 C -3.208878 2.257530 -0.378634 0
M  V30 37 C -4.216808 3.090951 0.400844 0
M  V30 38 O -1.014277 -0.742992 -0.012692 0
M  V30 39 O -3.962976 4.592798 0.400844 0
M  V30 40 O 1.488099 -4.766251 0.763615 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 13 CFG=3 ENDPTS=(5 6 3 5 4 2) ATTACH=ANY
M  V30 2 4 2 3
M  V30 3 4 3 4
M  V30 4 4 5 4
M  V30 5 4 5 6
M  V30 6 4 2 6
M  V30 7 4 7 8
M  V30 8 4 8 9
M  V30 9 4 10 9
M  V30 10 4 10 11
M  V30 11 4 7 11
M  V30 12 1 13 12 CFG=3 ENDPTS=(5 10 11 8 9 7) ATTACH=ANY
M  V30 13 1 5 14
M  V30 14 1 14 15
M  V30 15 1 16 28 CFG=3 ENDPTS=(5 19 17 20 21 18) ATTACH=ANY
M  V30 16 4 17 18
M  V30 17 4 18 19
M  V30 18 4 20 19
M  V30 19 4 20 21
M  V30 20 4 17 21
M  V30 21 4 22 23
M  V30 22 4 23 24
M  V30 23 4 25 24
M  V30 24 4 25 26
M  V30 25 4 22 26
M  V30 26 1 28 27 CFG=3 ENDPTS=(5 23 26 25 24 22) ATTACH=ANY
M  V30 27 1 21 14
M  V30 28 2 15 29
M  V30 29 1 29 30
M  V30 30 2 30 31
M  V30 31 1 31 32
M  V30 32 2 32 33
M  V30 33 1 33 15
M  V30 34 1 17 34
M  V30 35 1 34 35
M  V30 36 1 6 36
M  V30 37 1 36 37
M  V30 38 2 14 38
M  V30 39 1 37 39
M  V30 40 1 35 40
M  V30 END BOND
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2020-M1130-s005

>  <DOI>
10.3390/M1130

$$$$

File : molbank-2020-M1130-s005-mod.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 * -3.848750 -0.122158 -0.021152 0
M  V30 2 C -4.892640 0.013220 -0.101533 0
M  V30 3 C -5.060804 -0.929136 0.045477 0
M  V30 4 C -3.549438 -0.745108 0.099418 0
M  V30 5 C -2.457955 0.295611 -0.012692 0
M  V30 6 C -3.279740 0.755683 -0.134320 0
M  V30 7 C -3.694334 -3.648327 0.572182 0
M  V30 8 C -2.931777 -4.006867 0.673715 0
M  V30 9 C -1.269168 -3.240078 0.638813 0
M  V30 10 C -1.006874 -2.410889 0.516128 0
M  V30 11 C -2.497087 -2.663665 0.474878 0
M  V30 12 * -2.279214 -3.194599 0.575355 0
M  V30 13 Fe -2.842936 -1.892645 -0.012692 0
M  V30 14 P -1.014277 0.780008 -0.012692 0
M  V30 15 C -0.246431 2.153882 -0.012692 0
M  V30 16 * 1.525115 -0.094658 -0.012692 0
M  V30 17 C 1.675300 -1.140664 -0.012692 0
M  V30 18 C 2.637752 -1.037015 -0.012692 0
M  V30 19 C 2.050762 0.368587 -0.012692 0
M  V30 20 C 0.743520 1.127972 -0.012692 0
M  V30 21 C 0.517185 0.205711 -0.012692 0
M  V30 22 C 4.916965 1.045477 -0.012692 0
M  V30 23 C 5.060804 1.883127 -0.012692 0
M  V30 24 C 3.865671 3.270749 -0.012692 0
M  V30 25 C 2.987830 3.289788 -0.012692 0
M  V30 26 C 3.635105 1.923318 -0.012692 0
M  V30 27 * 4.093063 2.282914 -0.012692 0
M  V30 28 Fe 2.894758 1.196718 -0.012692 0
M  V30 29 C 0.864090 2.385506 -1.029082 0
M  V30 30 C 1.647801 3.691691 -1.016391 0
M  V30 31 C 1.319933 4.766251 0.012690 0
M  V30 32 C 0.209411 4.534628 1.029082 0
M  V30 33 C -0.573241 3.228444 1.016391 0
M  V30 34 C 1.315703 -2.316760 -0.012692 0
M  V30 35 C 2.095182 -3.370168 0.763615 0
M  V30 36 C -3.208878 2.257530 -0.378634 0
M  V30 37 C -4.216808 3.090951 0.400844 0
M  V30 38 O -1.014277 -0.742992 -0.012692 0
M  V30 39 O -3.962976 4.592798 0.400844 0
M  V30 40 O 1.488099 -4.766251 0.763615 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 13 CFG=3 ENDPTS=(5 6 3 5 4 2) ATTACH=ANY
M  V30 2 4 2 3
M  V30 3 4 3 4
M  V30 4 4 5 4
M  V30 5 4 5 6
M  V30 6 4 2 6
M  V30 7 4 7 8
M  V30 8 4 8 9
M  V30 9 4 10 9
M  V30 10 4 10 11
M  V30 11 4 7 11
M  V30 12 1 13 12 CFG=3 ENDPTS=(5 10 11 8 9 7) ATTACH=ANY
M  V30 13 1 5 14
M  V30 14 1 14 15
M  V30 15 1 16 28 CFG=3 ENDPTS=(5 19 17 20 21 18) ATTACH=ANY
M  V30 16 4 17 18
M  V30 17 4 18 19
M  V30 18 4 20 19
M  V30 19 4 20 21
M  V30 20 4 17 21
M  V30 21 4 22 23
M  V30 22 4 23 24
M  V30 23 4 25 24
M  V30 24 4 25 26
M  V30 25 4 22 26
M  V30 26 1 28 27 CFG=3 ENDPTS=(5 23 26 25 24 22) ATTACH=ANY
M  V30 27 1 21 14
M  V30 28 2 15 29
M  V30 29 1 29 30
M  V30 30 2 30 31
M  V30 31 1 31 32
M  V30 32 2 32 33
M  V30 33 1 33 15
M  V30 34 1 17 34
M  V30 35 1 34 35
M  V30 36 1 6 36
M  V30 37 1 36 37
M  V30 38 2 14 38
M  V30 39 1 37 39
M  V30 40 1 35 40
M  V30 END BOND
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2020-M1130-s005-mod

>  <DOI>
10.3390/M1130

$$$$

File : molbank-2020-M1130-s004.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 41 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 * 3.455836 -0.096774 -0.020094 0
M  V30 2 C 4.500784 0.037547 -0.100475 0
M  V30 3 C 4.667891 -0.904810 0.045479 0
M  V30 4 C 3.157583 -0.719724 0.099418 0
M  V30 5 C 2.065041 0.320993 -0.012691 0
M  V30 6 C 2.886827 0.780010 -0.134319 0
M  V30 7 C 3.301422 -3.624000 0.572182 0
M  V30 8 C 2.538863 -3.982542 0.673716 0
M  V30 9 C 0.876254 -3.214694 0.638813 0
M  V30 10 C 0.613960 -2.385506 0.516127 0
M  V30 11 C 2.105230 -2.638281 0.474879 0
M  V30 12 * 1.887357 -3.169217 0.575356 0
M  V30 13 Fe 2.451079 -1.867263 -0.012691 0
M  V30 14 P 0.621362 0.805392 -0.012691 0
M  V30 15 C -0.146483 2.178208 -0.012691 0
M  V30 16 * -1.916972 -0.070333 -0.012691 0
M  V30 17 C -2.067157 -1.116338 -0.012691 0
M  V30 18 C -3.029608 -1.012690 -0.012691 0
M  V30 19 C -2.443676 0.392913 -0.012691 0
M  V30 20 C -1.136434 1.153356 -0.012691 0
M  V30 21 C -0.910099 0.231095 -0.012691 0
M  V30 22 C -5.309878 1.070861 -0.012691 0
M  V30 23 C -5.453717 1.907452 -0.012691 0
M  V30 24 C -4.258586 3.295076 -0.012691 0
M  V30 25 C -3.380745 3.315170 -0.012691 0
M  V30 26 C -4.028019 1.947643 -0.012691 0
M  V30 27 * -4.485977 2.307240 -0.012691 0
M  V30 28 Fe -3.287672 1.221045 -0.012691 0
M  V30 29 C -1.257005 2.410889 -1.029083 0
M  V30 30 C -2.039657 3.717073 -1.016390 0
M  V30 31 C -1.712847 4.791635 0.012693 0
M  V30 32 C -0.602326 4.558955 1.029083 0
M  V30 33 C 0.180327 3.252769 1.016391 0
M  V30 34 C -1.708617 -2.291376 -0.012691 0
M  V30 35 C 2.815964 2.281857 -0.378633 0
M  V30 36 N -2.849809 -3.299306 -0.012691 0
M  V30 37 N 4.147533 3.022205 -0.378633 0
M  V30 38 C 5.453717 2.239551 -0.378633 0
M  V30 39 C 4.171858 4.545205 -0.378633 0
M  V30 40 C -4.293488 -2.813850 -0.012691 0
M  V30 41 C -2.548383 -4.791635 -0.012691 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 13 CFG=3 ENDPTS=(5 3 5 4 2 6) ATTACH=ANY
M  V30 2 4 2 3
M  V30 3 4 3 4
M  V30 4 4 5 4
M  V30 5 4 5 6
M  V30 6 4 2 6
M  V30 7 4 7 8
M  V30 8 4 8 9
M  V30 9 4 10 9
M  V30 10 4 10 11
M  V30 11 4 7 11
M  V30 12 1 13 12 CFG=3 ENDPTS=(5 8 11 7 10 9) ATTACH=ANY
M  V30 13 1 5 14
M  V30 14 1 14 15
M  V30 15 1 16 28 CFG=3 ENDPTS=(5 17 18 19 20 21) ATTACH=ANY
M  V30 16 4 17 18
M  V30 17 4 18 19
M  V30 18 4 20 19
M  V30 19 4 20 21
M  V30 20 4 17 21
M  V30 21 4 22 23
M  V30 22 4 23 24
M  V30 23 4 25 24
M  V30 24 4 25 26
M  V30 25 4 22 26
M  V30 26 1 28 27 CFG=3 ENDPTS=(5 22 26 24 23 25) ATTACH=ANY
M  V30 27 1 21 14
M  V30 28 2 15 29
M  V30 29 1 29 30
M  V30 30 2 30 31
M  V30 31 1 31 32
M  V30 32 2 32 33
M  V30 33 1 33 15
M  V30 34 1 17 34
M  V30 35 1 6 35
M  V30 36 1 34 36
M  V30 37 1 35 37
M  V30 38 1 37 38
M  V30 39 1 37 39
M  V30 40 1 36 40
M  V30 41 1 36 41
M  V30 END BOND
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2020-M1130-s004

>  <DOI>
10.3390/M1130

$$$$

File : molbank-2020-M1130-s004-mod.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 41 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 * 3.455836 -0.096774 -0.020094 0
M  V30 2 C 4.500784 0.037547 -0.100475 0
M  V30 3 C 4.667891 -0.904810 0.045479 0
M  V30 4 C 3.157583 -0.719724 0.099418 0
M  V30 5 C 2.065041 0.320993 -0.012691 0
M  V30 6 C 2.886827 0.780010 -0.134319 0
M  V30 7 C 3.301422 -3.624000 0.572182 0
M  V30 8 C 2.538863 -3.982542 0.673716 0
M  V30 9 C 0.876254 -3.214694 0.638813 0
M  V30 10 C 0.613960 -2.385506 0.516127 0
M  V30 11 C 2.105230 -2.638281 0.474879 0
M  V30 12 * 1.887357 -3.169217 0.575356 0
M  V30 13 Fe 2.451079 -1.867263 -0.012691 0
M  V30 14 P 0.621362 0.805392 -0.012691 0
M  V30 15 C -0.146483 2.178208 -0.012691 0
M  V30 16 * -1.916972 -0.070333 -0.012691 0
M  V30 17 C -2.067157 -1.116338 -0.012691 0
M  V30 18 C -3.029608 -1.012690 -0.012691 0
M  V30 19 C -2.443676 0.392913 -0.012691 0
M  V30 20 C -1.136434 1.153356 -0.012691 0
M  V30 21 C -0.910099 0.231095 -0.012691 0
M  V30 22 C -5.309878 1.070861 -0.012691 0
M  V30 23 C -5.453717 1.907452 -0.012691 0
M  V30 24 C -4.258586 3.295076 -0.012691 0
M  V30 25 C -3.380745 3.315170 -0.012691 0
M  V30 26 C -4.028019 1.947643 -0.012691 0
M  V30 27 * -4.485977 2.307240 -0.012691 0
M  V30 28 Fe -3.287672 1.221045 -0.012691 0
M  V30 29 C -1.257005 2.410889 -1.029083 0
M  V30 30 C -2.039657 3.717073 -1.016390 0
M  V30 31 C -1.712847 4.791635 0.012693 0
M  V30 32 C -0.602326 4.558955 1.029083 0
M  V30 33 C 0.180327 3.252769 1.016391 0
M  V30 34 C -1.708617 -2.291376 -0.012691 0
M  V30 35 C 2.815964 2.281857 -0.378633 0
M  V30 36 N -2.849809 -3.299306 -0.012691 0
M  V30 37 N 4.147533 3.022205 -0.378633 0
M  V30 38 C 5.453717 2.239551 -0.378633 0
M  V30 39 C 4.171858 4.545205 -0.378633 0
M  V30 40 C -4.293488 -2.813850 -0.012691 0
M  V30 41 C -2.548383 -4.791635 -0.012691 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 13 CFG=3 ENDPTS=(5 3 5 4 2 6) ATTACH=ANY
M  V30 2 4 2 3
M  V30 3 4 3 4
M  V30 4 4 5 4
M  V30 5 4 5 6
M  V30 6 4 2 6
M  V30 7 4 7 8
M  V30 8 4 8 9
M  V30 9 4 10 9
M  V30 10 4 10 11
M  V30 11 4 7 11
M  V30 12 1 13 12 CFG=3 ENDPTS=(5 8 11 7 10 9) ATTACH=ANY
M  V30 13 1 5 14
M  V30 14 1 14 15
M  V30 15 1 16 28 CFG=3 ENDPTS=(5 17 18 19 20 21) ATTACH=ANY
M  V30 16 4 17 18
M  V30 17 4 18 19
M  V30 18 4 20 19
M  V30 19 4 20 21
M  V30 20 4 17 21
M  V30 21 4 22 23
M  V30 22 4 23 24
M  V30 23 4 25 24
M  V30 24 4 25 26
M  V30 25 4 22 26
M  V30 26 1 28 27 CFG=3 ENDPTS=(5 22 26 24 23 25) ATTACH=ANY
M  V30 27 1 21 14
M  V30 28 2 15 29
M  V30 29 1 29 30
M  V30 30 2 30 31
M  V30 31 1 31 32
M  V30 32 2 32 33
M  V30 33 1 33 15
M  V30 34 1 17 34
M  V30 35 1 6 35
M  V30 36 1 34 36
M  V30 37 1 35 37
M  V30 38 1 37 38
M  V30 39 1 37 39
M  V30 40 1 36 40
M  V30 41 1 36 41
M  V30 END BOND
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2020-M1130-s004-mod

>  <DOI>
10.3390/M1130

$$$$

File : molbank-2020-M1130-s003.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 * -2.102319 0.153828 0.000000 0
M  V30 2 C -2.582423 0.464348 0.000000 0
M  V30 3 C -2.883205 0.034661 0.000000 0
M  V30 4 C -2.100027 -0.226016 0.000000 0
M  V30 5 C -1.324297 0.036953 0.000000 0
M  V30 6 C -1.620495 0.458046 0.000000 0
M  V30 7 C -2.844246 -1.637683 0.000000 0
M  V30 8 C -2.553777 -1.994037 0.000000 0
M  V30 9 C -1.561485 -2.000339 0.000000 0
M  V30 10 C -1.241225 -1.648568 0.000000 0
M  V30 11 C -2.029558 -1.426277 0.000000 0
M  V30 12 * -2.046173 -1.741954 0.000000 0
M  V30 13 Fe -2.062787 -0.865391 0.000000 0
M  V30 14 C -0.539974 -0.219141 0.000000 0
M  V30 15 N 0.073620 0.332005 0.000000 0
M  V30 16 C 0.857943 0.076484 0.000000 0
M  V30 17 Br -1.237787 1.188515 0.000000 0
M  V30 18 C 1.485287 0.641380 0.000000 0
M  V30 19 C 2.270183 0.385859 0.000000 0
M  V30 20 C 2.883205 0.938151 0.000000 0
M  V30 21 C 2.711902 1.744818 0.000000 0
M  V30 22 C 1.927006 2.000339 0.000000 0
M  V30 23 C 1.313985 1.448048 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 13 CFG=3 ENDPTS=(5 2 5 6 3 4) ATTACH=ANY
M  V30 2 4 2 3
M  V30 3 4 3 4
M  V30 4 4 5 4
M  V30 5 4 5 6
M  V30 6 4 2 6
M  V30 7 4 7 8
M  V30 8 4 8 9
M  V30 9 4 10 9
M  V30 10 4 10 11
M  V30 11 4 7 11
M  V30 12 1 13 12 CFG=3 ENDPTS=(5 7 9 10 8 11) ATTACH=ANY
M  V30 13 1 5 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 6 17
M  V30 17 1 16 18
M  V30 18 2 18 19
M  V30 19 1 19 20
M  V30 20 2 20 21
M  V30 21 1 21 22
M  V30 22 2 22 23
M  V30 23 1 23 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2020-M1130-s003

>  <DOI>
10.3390/M1130

$$$$

File : molbank-2020-M1130-s003-mod.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 * -2.102319 0.153828 0.000000 0
M  V30 2 C -2.582423 0.464348 0.000000 0
M  V30 3 C -2.883205 0.034661 0.000000 0
M  V30 4 C -2.100027 -0.226016 0.000000 0
M  V30 5 C -1.324297 0.036953 0.000000 0
M  V30 6 C -1.620495 0.458046 0.000000 0
M  V30 7 C -2.844246 -1.637683 0.000000 0
M  V30 8 C -2.553777 -1.994037 0.000000 0
M  V30 9 C -1.561485 -2.000339 0.000000 0
M  V30 10 C -1.241225 -1.648568 0.000000 0
M  V30 11 C -2.029558 -1.426277 0.000000 0
M  V30 12 * -2.046173 -1.741954 0.000000 0
M  V30 13 Fe -2.062787 -0.865391 0.000000 0
M  V30 14 C -0.539974 -0.219141 0.000000 0
M  V30 15 N 0.073620 0.332005 0.000000 0
M  V30 16 C 0.857943 0.076484 0.000000 0
M  V30 17 Br -1.237787 1.188515 0.000000 0
M  V30 18 C 1.485287 0.641380 0.000000 0
M  V30 19 C 2.270183 0.385859 0.000000 0
M  V30 20 C 2.883205 0.938151 0.000000 0
M  V30 21 C 2.711902 1.744818 0.000000 0
M  V30 22 C 1.927006 2.000339 0.000000 0
M  V30 23 C 1.313985 1.448048 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 13 CFG=3 ENDPTS=(5 2 5 6 3 4) ATTACH=ANY
M  V30 2 4 2 3
M  V30 3 4 3 4
M  V30 4 4 5 4
M  V30 5 4 5 6
M  V30 6 4 2 6
M  V30 7 4 7 8
M  V30 8 4 8 9
M  V30 9 4 10 9
M  V30 10 4 10 11
M  V30 11 4 7 11
M  V30 12 1 13 12 CFG=3 ENDPTS=(5 7 9 10 8 11) ATTACH=ANY
M  V30 13 1 5 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 6 17
M  V30 17 1 16 18
M  V30 18 2 18 19
M  V30 19 1 19 20
M  V30 20 2 20 21
M  V30 21 1 21 22
M  V30 22 2 22 23
M  V30 23 1 23 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2020-M1130-s003-mod

>  <DOI>
10.3390/M1130

$$$$

File : molbank-2020-M1130-s002.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 * -3.812261 -0.620306 0.000000 0
M  V30 2 C -4.698563 -0.046007 0.000000 0
M  V30 3 C -5.253824 -0.840295 0.000000 0
M  V30 4 C -3.808031 -1.321520 0.000000 0
M  V30 5 C -2.375986 -0.836064 0.000000 0
M  V30 6 C -2.922786 -0.058700 0.000000 0
M  V30 7 C -5.181903 -3.927543 0.000000 0
M  V30 8 C -4.645681 -4.585395 0.000000 0
M  V30 9 C -2.813849 -4.597029 0.000000 0
M  V30 10 C -2.222629 -3.947639 0.000000 0
M  V30 11 C -3.677940 -3.537276 0.000000 0
M  V30 12 * -3.708613 -4.118977 0.000000 0
M  V30 13 Fe -3.739283 -2.501846 0.000000 0
M  V30 14 C -0.928078 -1.308829 0.000000 0
M  V30 15 N 0.204653 -0.290321 0.000000 0
M  V30 16 C 1.652561 -0.763086 0.000000 0
M  V30 17 Br -2.216283 1.289790 0.000000 0
M  V30 18 * 3.749860 -2.682703 0.000000 0
M  V30 19 C 2.863558 -2.108404 0.000000 0
M  V30 20 C 2.308298 -2.902692 0.000000 0
M  V30 21 C 3.754090 -3.383917 0.000000 0
M  V30 22 C 5.186135 -2.898460 0.000000 0
M  V30 23 C 4.639336 -2.121097 0.000000 0
M  V30 24 C 2.274454 0.937598 0.000000 0
M  V30 25 C 2.810676 0.279746 0.000000 0
M  V30 26 C 4.642508 0.268112 0.000000 0
M  V30 27 C 5.233728 0.917502 0.000000 0
M  V30 28 C 3.778417 1.327865 0.000000 0
M  V30 29 * 3.747745 0.746164 0.000000 0
M  V30 30 Fe 3.775243 -1.063457 0.000000 0
M  V30 31 Br 5.253824 -1.126915 0.000000 0
M  V30 32 C -0.109466 1.198835 0.000000 0
M  V30 33 C 1.023266 2.217340 0.000000 0
M  V30 34 C 2.355891 1.872551 -0.651505 0
M  V30 35 C 3.489680 2.889999 -0.651505 0
M  V30 36 C 3.289787 4.252239 0.000000 0
M  V30 37 C 1.956103 4.597029 0.651505 0
M  V30 38 C 0.823373 3.578523 0.651505 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 13 CFG=3 ENDPTS=(5 3 2 4 5 6) ATTACH=ANY
M  V30 2 4 2 3
M  V30 3 4 3 4
M  V30 4 4 5 4
M  V30 5 4 5 6
M  V30 6 4 2 6
M  V30 7 4 7 8
M  V30 8 4 8 9
M  V30 9 4 10 9
M  V30 10 4 10 11
M  V30 11 4 7 11
M  V30 12 1 13 12 CFG=3 ENDPTS=(5 11 9 10 7 8) ATTACH=ANY
M  V30 13 1 5 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 6 17
M  V30 17 1 18 30 CFG=3 ENDPTS=(5 20 21 22 23 19) ATTACH=ANY
M  V30 18 4 19 20
M  V30 19 4 20 21
M  V30 20 4 22 21
M  V30 21 4 22 23
M  V30 22 4 19 23
M  V30 23 4 24 25
M  V30 24 4 27 26
M  V30 25 4 27 28
M  V30 26 4 24 28
M  V30 27 1 30 29 CFG=3 ENDPTS=(5 28 24 25 26 27) ATTACH=ANY
M  V30 28 1 16 25
M  V30 29 1 26 31
M  V30 30 1 15 32
M  V30 31 1 32 33
M  V30 32 2 33 34
M  V30 33 1 34 35
M  V30 34 2 35 36
M  V30 35 1 36 37
M  V30 36 2 37 38
M  V30 37 1 38 33
M  V30 38 4 25 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2020-M1130-s002

>  <DOI>
10.3390/M1130

$$$$

File : molbank-2020-M1130-s002-mod.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 * -3.812261 -0.620306 0.000000 0
M  V30 2 C -4.698563 -0.046007 0.000000 0
M  V30 3 C -5.253824 -0.840295 0.000000 0
M  V30 4 C -3.808031 -1.321520 0.000000 0
M  V30 5 C -2.375986 -0.836064 0.000000 0
M  V30 6 C -2.922786 -0.058700 0.000000 0
M  V30 7 C -5.181903 -3.927543 0.000000 0
M  V30 8 C -4.645681 -4.585395 0.000000 0
M  V30 9 C -2.813849 -4.597029 0.000000 0
M  V30 10 C -2.222629 -3.947639 0.000000 0
M  V30 11 C -3.677940 -3.537276 0.000000 0
M  V30 12 * -3.708613 -4.118977 0.000000 0
M  V30 13 Fe -3.739283 -2.501846 0.000000 0
M  V30 14 C -0.928078 -1.308829 0.000000 0
M  V30 15 N 0.204653 -0.290321 0.000000 0
M  V30 16 C 1.652561 -0.763086 0.000000 0
M  V30 17 Br -2.216283 1.289790 0.000000 0
M  V30 18 * 3.749860 -2.682703 0.000000 0
M  V30 19 C 2.863558 -2.108404 0.000000 0
M  V30 20 C 2.308298 -2.902692 0.000000 0
M  V30 21 C 3.754090 -3.383917 0.000000 0
M  V30 22 C 5.186135 -2.898460 0.000000 0
M  V30 23 C 4.639336 -2.121097 0.000000 0
M  V30 24 C 2.274454 0.937598 0.000000 0
M  V30 25 C 2.810676 0.279746 0.000000 0
M  V30 26 C 4.642508 0.268112 0.000000 0
M  V30 27 C 5.233728 0.917502 0.000000 0
M  V30 28 C 3.778417 1.327865 0.000000 0
M  V30 29 * 3.747745 0.746164 0.000000 0
M  V30 30 Fe 3.775243 -1.063457 0.000000 0
M  V30 31 Br 5.253824 -1.126915 0.000000 0
M  V30 32 C -0.109466 1.198835 0.000000 0
M  V30 33 C 1.023266 2.217340 0.000000 0
M  V30 34 C 2.355891 1.872551 -0.651505 0
M  V30 35 C 3.489680 2.889999 -0.651505 0
M  V30 36 C 3.289787 4.252239 0.000000 0
M  V30 37 C 1.956103 4.597029 0.651505 0
M  V30 38 C 0.823373 3.578523 0.651505 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 13 CFG=3 ENDPTS=(5 3 2 4 5 6) ATTACH=ANY
M  V30 2 4 2 3
M  V30 3 4 3 4
M  V30 4 4 5 4
M  V30 5 4 5 6
M  V30 6 4 2 6
M  V30 7 4 7 8
M  V30 8 4 8 9
M  V30 9 4 10 9
M  V30 10 4 10 11
M  V30 11 4 7 11
M  V30 12 1 13 12 CFG=3 ENDPTS=(5 11 9 10 7 8) ATTACH=ANY
M  V30 13 1 5 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 6 17
M  V30 17 1 18 30 CFG=3 ENDPTS=(5 20 21 22 23 19) ATTACH=ANY
M  V30 18 4 19 20
M  V30 19 4 20 21
M  V30 20 4 22 21
M  V30 21 4 22 23
M  V30 22 4 19 23
M  V30 23 4 24 25
M  V30 24 4 27 26
M  V30 25 4 27 28
M  V30 26 4 24 28
M  V30 27 1 30 29 CFG=3 ENDPTS=(5 28 24 25 26 27) ATTACH=ANY
M  V30 28 1 16 25
M  V30 29 1 26 31
M  V30 30 1 15 32
M  V30 31 1 32 33
M  V30 32 2 33 34
M  V30 33 1 34 35
M  V30 34 2 35 36
M  V30 35 1 36 37
M  V30 36 2 37 38
M  V30 37 1 38 33
M  V30 38 4 25 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2020-M1130-s002-mod

>  <DOI>
10.3390/M1130

$$$$

File : molbank-2020-M1129-s002.mol

 16 17  0  0  0  0  0  0  0  0999 V2000
   -1.9680    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9680   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2535   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5391   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5391    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2535    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2456   -0.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7305    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2456    0.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5555    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9680    0.7145    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2535    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2535   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5005   -1.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9680    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5391   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  8 10  1  0
 10 11  1  0
  6 12  1  0
  3 13  1  0
  7 14  1  0
 12 15  1  0
 13 16  1  0
M  END
>  <MOL_ID>
molbank-2020-M1129-s002

>  <DOI>
10.3390/M1129

$$$$

File : molbank-2020-M1129-s002-mod.mol

 16 17  0  0  0  0  0  0  0  0999 V2000
    1.1609    0.1550   -2.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7842   -0.4522   -3.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8479   -1.8303   -3.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2886   -2.6154   -2.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6626   -2.0065   -1.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6062   -0.6075   -1.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1850   -3.9776   -2.0195 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5236   -4.1568   -0.8440 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2179   -3.0044   -0.3238 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1934   -5.4947   -0.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0572   -5.9210   -0.6939 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4559   -2.4181   -4.2991 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6933   -5.0326   -2.8998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0173    1.4248    0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0072   -1.5502   -5.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  8 10  1  0
 10 11  1  0
  6 12  1  0
  3 13  1  0
  7 14  1  0
 12 15  1  0
 13 16  1  0
M  END
>  <MOL_ID>
molbank-2020-M1129-s002-mod

>  <DOI>
10.3390/M1129

$$$$

File : molbank-2020-M1128-s003.mol

 15 16  0  0  0  0  0  0  0  0999 V2000
    1.4290   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -1.0313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.4438    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.0313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.2062    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  1  0
  6  7  2  0
  5  8  1  0
  1  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  8  1  0
 14 15  1  1
M  END
>  <MOL_ID>
molbank-2020-M1128-s003

>  <DOI>
10.3390/M1128

$$$$

File : molbank-2020-M1128-s003-mod.mol

 15 16  0  0  0  0  0  0  0  0999 V2000
    0.1288    0.0040    0.5003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1460   -0.6809    0.0322 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3520    0.1237   -0.5683 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2294    1.6882   -0.5534 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1338    2.2078   -0.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1000    1.4025    0.4748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8890    1.9625    0.9270 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9918    3.5902   -0.0143 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2237   -0.8525    1.1717 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3351    4.2177   -0.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2825    5.2926   -1.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8168    6.1698   -0.9480 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0958    5.5323   -0.9877 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1646    4.4696    0.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4452    3.6469   -0.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  1  0
  6  7  2  0
  5  8  1  0
  1  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  8  1  0
 14 15  1  0
M  END
>  <MOL_ID>
molbank-2020-M1128-s003-mod

>  <DOI>
10.3390/M1128

$$$$

File : molbank-2020-M1128-s002.mol

 15 16  0  0  0  0  0  0  0  0999 V2000
    1.4289   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.0313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.4438    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.0313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.2062    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  1  0
  6  7  2  0
  5  8  1  0
  1  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  8  1  0
 14 15  1  6
M  END
>  <MOL_ID>
molbank-2020-M1128-s002

>  <DOI>
10.3390/M1128

$$$$

File : molbank-2020-M1128-s002-mod.mol

 15 16  0  0  0  0  0  0  0  0999 V2000
    0.1504    0.0800    0.9945 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0983   -0.6570    0.4642 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2310    0.0774   -0.3357 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1249    1.6404   -0.4287 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1027    2.2172    0.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1312    1.4727    0.8635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7918    2.0834    1.3845 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9774    3.6001    0.1029 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1197   -0.6981    1.8862 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3460    4.2376    0.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4247    5.3268    1.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7059    6.1930    0.9746 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9637    5.5473    1.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1646    4.4696    0.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4075    3.6401    0.4438 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  1  0
  6  7  2  0
  5  8  1  0
  1  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  8  1  0
 14 15  1  0
M  END
>  <MOL_ID>
molbank-2020-M1128-s002-mod

>  <DOI>
10.3390/M1128

$$$$

File : molbank-2020-M1127-s003.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 24 1 0 0
M  V30 BEGIN ATOM
M  V30 1 C 0.000000 1.028475 0.000000 0
M  V30 2 C 0.000000 0.203475 0.000000 0
M  V30 3 C 0.714471 -0.209025 0.000000 0
M  V30 4 C 1.428942 0.203475 0.000000 0
M  V30 5 C 1.428942 1.028475 0.000000 0
M  V30 6 C 0.714471 1.440975 0.000000 0
M  V30 7 C -0.714471 1.440975 0.000000 0
M  V30 8 C -1.428942 1.028475 0.000000 0
M  V30 9 C -1.428942 0.203475 0.000000 0
M  V30 10 C -0.714471 -0.209025 0.000000 0
M  V30 11 C 0.714471 2.265975 0.000000 0
M  V30 12 N 0.000000 2.678475 0.000000 0
M  V30 13 C -0.714471 2.265975 0.000000 0
M  V30 14 O -1.428942 2.678475 0.000000 0
M  V30 15 O 1.428942 2.678475 0.000000 0
M  V30 16 C 0.714471 -1.034025 0.000000 0
M  V30 17 C 0.002403 -1.445137 0.000000 0
M  V30 18 C 0.002403 -2.267362 0.000000 0
M  V30 19 C 0.714471 -2.678475 0.000000 0
M  V30 20 C 1.426539 -2.267362 0.000000 0
M  V30 21 C 1.426539 -1.445137 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 20 21
M  V30 2 1 19 20
M  V30 3 2 18 19
M  V30 4 1 17 18
M  V30 5 2 16 17
M  V30 6 1 16 21
M  V30 7 1 3 16
M  V30 8 2 1 2
M  V30 9 1 2 3
M  V30 10 2 3 4
M  V30 11 1 4 5
M  V30 12 2 5 6
M  V30 13 1 6 1
M  V30 14 1 1 7
M  V30 15 2 7 8
M  V30 16 1 8 9
M  V30 17 2 9 10
M  V30 18 1 10 2
M  V30 19 1 6 11
M  V30 20 1 11 12
M  V30 21 1 12 13
M  V30 22 1 13 7
M  V30 23 2 13 14
M  V30 24 2 11 15
M  V30 END BOND
M  V30 BEGIN SGROUP
M  V30 1 SUP 1 ATOMS=(6 16 17 18 19 20 21) XBONDS=(1 7) LABEL=Ph CSTATE=(4 7 -
M  V30 0.000000 0.825000 0)
M  V30 END SGROUP
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2020-M1127-s003

>  <DOI>
10.3390/M1127

$$$$

File : molbank-2020-M1127-s003-mod.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 24 1 0 0
M  V30 BEGIN ATOM
M  V30 1 C 0.000000 1.028475 0.000000 0
M  V30 2 C 0.000000 0.203475 0.000000 0
M  V30 3 C 0.714471 -0.209025 0.000000 0
M  V30 4 C 1.428942 0.203475 0.000000 0
M  V30 5 C 1.428942 1.028475 0.000000 0
M  V30 6 C 0.714471 1.440975 0.000000 0
M  V30 7 C -0.714471 1.440975 0.000000 0
M  V30 8 C -1.428942 1.028475 0.000000 0
M  V30 9 C -1.428942 0.203475 0.000000 0
M  V30 10 C -0.714471 -0.209025 0.000000 0
M  V30 11 C 0.714471 2.265975 0.000000 0
M  V30 12 N 0.000000 2.678475 0.000000 0
M  V30 13 C -0.714471 2.265975 0.000000 0
M  V30 14 O -1.428942 2.678475 0.000000 0
M  V30 15 O 1.428942 2.678475 0.000000 0
M  V30 16 C 0.714471 -1.034025 0.000000 0
M  V30 17 C 0.002403 -1.445137 0.000000 0
M  V30 18 C 0.002403 -2.267362 0.000000 0
M  V30 19 C 0.714471 -2.678475 0.000000 0
M  V30 20 C 1.426539 -2.267362 0.000000 0
M  V30 21 C 1.426539 -1.445137 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 20 21
M  V30 2 1 19 20
M  V30 3 2 18 19
M  V30 4 1 17 18
M  V30 5 2 16 17
M  V30 6 1 16 21
M  V30 7 1 3 16
M  V30 8 2 1 2
M  V30 9 1 2 3
M  V30 10 2 3 4
M  V30 11 1 4 5
M  V30 12 2 5 6
M  V30 13 1 6 1
M  V30 14 1 1 7
M  V30 15 2 7 8
M  V30 16 1 8 9
M  V30 17 2 9 10
M  V30 18 1 10 2
M  V30 19 1 6 11
M  V30 20 1 11 12
M  V30 21 1 12 13
M  V30 22 1 13 7
M  V30 23 2 13 14
M  V30 24 2 11 15
M  V30 END BOND
M  V30 BEGIN SGROUP
M  V30 1 SUP 1 ATOMS=(6 16 17 18 19 20 21) XBONDS=(1 7) LABEL=Ph CSTATE=(4 7 -
M  V30 0.000000 0.825000 0)
M  V30 END SGROUP
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2020-M1127-s003-mod

>  <DOI>
10.3390/M1127

$$$$

File : molbank-2020-M1127-s002.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 0.000000 0.206250 0.000000 0
M  V30 2 C 0.000000 -0.618750 0.000000 0
M  V30 3 C 0.714471 -1.031250 0.000000 0
M  V30 4 C 1.428942 -0.618750 0.000000 0
M  V30 5 C 1.428942 0.206250 0.000000 0
M  V30 6 C 0.714471 0.618750 0.000000 0
M  V30 7 C -0.714471 0.618750 0.000000 0
M  V30 8 C -1.428942 0.206250 0.000000 0
M  V30 9 C -1.428942 -0.618750 0.000000 0
M  V30 10 C -0.714471 -1.031250 0.000000 0
M  V30 11 C 0.714471 1.443750 0.000000 0
M  V30 12 N 0.000000 1.856250 0.000000 0
M  V30 13 C -0.714471 1.443750 0.000000 0
M  V30 14 O -1.428942 1.856250 0.000000 0
M  V30 15 O 1.428942 1.856250 0.000000 0
M  V30 16 Br 0.714471 -1.856250 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 2 3 4
M  V30 4 1 4 5
M  V30 5 2 5 6
M  V30 6 1 6 1
M  V30 7 1 1 7
M  V30 8 2 7 8
M  V30 9 1 8 9
M  V30 10 2 9 10
M  V30 11 1 10 2
M  V30 12 1 6 11
M  V30 13 1 11 12
M  V30 14 1 12 13
M  V30 15 1 13 7
M  V30 16 2 13 14
M  V30 17 2 11 15
M  V30 18 1 3 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2020-M1127-s002

>  <DOI>
10.3390/M1127

$$$$

File : molbank-2020-M1127-s002-mod.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C  -0.039121 3.851509 0.022633 0
M  V30 2 C  -1.256210 3.139649 0.030875 0
M  V30 3 C  -1.222250 1.732758 0.017326 0
M  V30 4 C  -0.012570 1.075817 0.007956 0
M  V30 5 C  1.189658 1.771705 0.000215 0
M  V30 6 C  1.193307 3.159254 0.007637 0
M  V30 7 C  -0.041969 5.265236 0.030238 0
M  V30 8 C  -1.255624 5.936597 0.045827 0
M  V30 9 C  -2.448205 5.222983 0.053809 0
M  V30 10 C  -2.464309 3.857639 0.046675 0
M  V30 11 C  2.439927 3.938129 -0.000068 0
M  V30 12 N  2.402388 5.283982 0.007087 0
M  V30 13 C  1.246152 5.973910 0.021793 0
M  V30 14 O  1.267497 7.189855 0.028529 0
M  V30 15 O  3.511703 3.363380 -0.012578 0
M  V30 16 Br -2.835620 0.746395 0.019726 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 6 1 6 1
M  V30 7 1 1 7
M  V30 2 1 2 3
M  V30 11 1 10 2
M  V30 3 2 3 4
M  V30 18 1 3 16
M  V30 4 1 4 5
M  V30 5 2 5 6
M  V30 12 1 6 11
M  V30 8 2 7 8
M  V30 15 1 13 7
M  V30 9 1 8 9
M  V30 10 2 9 10
M  V30 13 1 11 12
M  V30 17 2 11 15
M  V30 14 1 12 13
M  V30 16 2 13 14
M  V30 END BOND
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2020-M1127-s002-mod

>  <DOI>
10.3390/M1127

$$$$

File : molbank-2020-M1125-s003.mol

 65 69  0  0  0  0  0  0  0  0999 V2000
   12.8064    3.6453   21.1000 O      0
    3.8278    3.7547   14.7407 O      0
    2.7781    3.9076   16.7355 O      0
    1.5744    4.1744   14.7747 O      0
    4.9205    0.1881   17.6358 O      0
    4.2370    0.7779   19.6906 O      0
    9.8041    4.8556   19.4823 C      0
    9.4846    5.7182   19.2976 H      0
    9.2483    4.4367   20.1880 H      0
   11.2234    5.0572   20.0022 C      0
   11.7933    5.5234   19.3121 H      0
   11.2028    5.5758   20.8961 H      0
   11.9361    3.7554   20.2426 C      0
   11.5857    2.6455   19.3552 C      0
   12.1152    1.8361   19.4715 H      0
   10.6346    2.7317   18.4110 C      0
   10.4580    1.6233   17.4070 C      0
   10.9191    0.8469   17.7447 H      0
   10.9482    1.9336   16.5417 H      0
    8.9840    1.3153   17.0983 C      0
    8.9152    0.7270   16.2787 H      0
    8.5394    0.9518   17.9476 H      0
    8.2454    2.5953   16.6997 C      0
    8.6956    2.9303   15.8915 H      0
    8.3033    3.6011   17.8704 C      0
    7.9145    3.1177   18.6454 H      0
    9.7611    3.9570   18.2400 C      0
   10.1282    4.4517   17.4279 H      0
    7.4818    4.8654   17.5801 C      0
    7.4230    5.4110   18.4176 H      0
    7.9238    5.3585   16.8316 H      0
    6.0308    4.5626   17.1678 C      0
    5.5967    5.4035   16.9703 H      0
    5.5489    4.1819   18.0139 H      0
    5.9856    3.5838   15.9907 C      0
    6.7809    2.3225   16.3736 C      0
    6.3654    1.9560   17.2519 H      0
    6.4371    1.3063   15.2809 C      0
    7.0802    1.4464   14.5581 H      0
    6.5020    0.3822   15.6244 H      0
    4.9615    1.6060   14.9540 C      0
    4.7944    1.7237   14.0902 H      0
    4.4554    1.0117   15.2352 H      0
    4.6015    2.9356   15.6528 C      0
    3.6481    2.8711   16.8467 C      0
    3.5428    2.1254   17.9664 C      0
    2.9452    2.4732   18.6744 H      0
    4.3135    0.9435   18.3561 C      0
    6.5069    4.2591   14.7153 C      0
    6.3608    3.6498   13.9473 H      0
    5.9722    5.1037   14.5043 H      0
    7.3526    4.5341   14.8190 H      0
    4.9927   -0.3432   20.2184 C      0
    4.6955   -0.3747   21.1404 H      0
    4.7847   -1.1766   19.7304 H      0
    6.0336   -0.1349   20.0844 H      0
    2.7876    4.4307   15.3961 C      0
    2.9606    5.9258   15.4366 C      0
    3.8418    6.1679   15.9433 H      0
    3.1045    6.2728   14.4525 H      0
    2.2256    6.3702   15.8626 H      0
    1.2467    2.8014   14.6084 C      0
    1.9082    2.3682   14.0591 H      0
    0.4304    2.7205   14.1274 H      0
    1.1221    2.3158   15.4836 H      0
  1 13  2
  2 44  1
  2 57  1
  3 45  1
  3 57  1
  4 57  1
  4 62  1
  5 48  2
  6 48  1
  6 53  1
  7  8  1
  7  9  1
  7 10  1
  7 27  1
 10 11  1
 10 12  1
 10 13  1
 13 14  1
 14 15  1
 14 16  2
 16 17  1
 16 27  1
 17 18  1
 17 19  1
 17 20  1
 20 21  1
 20 22  1
 20 23  1
 23 24  1
 23 25  1
 23 36  1
 25 26  1
 25 27  1
 25 29  1
 27 28  1
 29 30  1
 29 31  1
 29 32  1
 32 33  1
 32 34  1
 32 35  1
 35 36  1
 35 44  1
 35 49  1
 36 37  1
 36 38  1
 38 39  1
 38 40  1
 38 41  1
 41 42  1
 41 43  1
 41 44  1
 44 45  1
 45 46  2
 46 47  1
 46 48  1
 49 50  1
 49 51  1
 49 52  1
 53 54  1
 53 55  1
 53 56  1
 57 58  1
 58 59  1
 58 60  1
 58 61  1
 62 63  1
 62 64  1
 62 65  1
M  END
>  <MOL_ID>
molbank-2020-M1125-s003

>  <DOI>
10.3390/M1125

$$$$

File : molbank-2020-M1125-s003-mod.mol

 65 69  0  0  0  0  0  0  0  0999 V2000
   -1.4790    0.4956   -7.1410 O      0
    0.6727    6.4667    1.2533 O      0
   -0.0993    8.3903    0.2288 O      0
    1.5907    8.5408    1.8822 O      0
    2.4842    6.8454   -2.5399 O      0
    1.0192    7.0600   -4.1982 O      0
   -2.0590    2.0665   -4.1131 C      0
   -2.1188    2.9335   -4.7709 H      0
   -2.8194    2.1570   -3.3374 H      0
   -2.3268    0.8021   -4.9288 C      0
   -2.3062   -0.0710   -4.2766 H      0
   -3.2980    0.8758   -5.4183 H      0
   -1.2302    0.6935   -5.9701 C      0
    0.1475    0.8408   -5.4880 C      0
    0.9683    0.4526   -6.0727 H      0
    0.3865    1.4530   -4.3288 C      0
    1.8274    1.5419   -3.8597 C      0
    1.9764    0.8780   -3.0082 H      0
    2.4947    1.2541   -4.6720 H      0
    2.1214    2.9779   -3.4208 C      0
    2.0566    3.6287   -4.2928 H      0
    3.1225    3.0394   -2.9941 H      0
    1.0921    3.4181   -2.3763 C      0
    1.0921    2.7311   -1.5300 H      0
   -0.2997    3.4506   -3.0245 C      0
   -0.2681    4.0965   -3.9019 H      0
   -0.6882    2.0326   -3.4614 C      0
   -0.7586    1.4240   -2.5599 H      0
   -1.3521    3.9799   -2.0546 C      0
   -2.3018    4.0789   -2.5804 H      0
   -1.4715    3.2688   -1.2372 H      0
   -0.9567    5.3465   -1.4736 C      0
   -0.8794    6.0820   -2.2743 H      0
   -1.6991    5.6682   -0.7432 H      0
    0.3903    5.1738   -0.7990 C      0
    1.4160    4.8260   -1.9129 C      0
    1.3439    5.5398   -2.7335 H      0
    2.7496    4.9936   -1.1754 C      0
    2.9441    4.1365   -0.5306 H      0
    3.5660    5.1383   -1.8829 H      0
    2.5210    6.2777   -0.3293 C      0
    3.0125    6.1813    0.6388 H      0
    2.9052    7.1492   -0.8593 H      0
    0.9946    6.4002   -0.1398 C      0
    0.4894    7.6764   -0.7615 C      0
    0.6007    8.0377   -2.0527 C      0
    0.0654    8.9008   -2.4200 H      0
    1.4195    7.2866   -2.9298 C      0
    0.3182    4.0284    0.2128 C      0
   -0.0320    3.1246   -0.2858 H      0
    1.3086    3.8514    0.6323 H      0
   -0.3732    4.2932    1.0127 H      0
    1.8952    6.2944   -5.0280 C      0
    1.4548    6.1866   -6.0192 H      0
    2.8552    6.8041   -5.1105 H      0
    2.0439    5.3087   -4.5873 H      0
    0.3955    7.8599    1.4953 C      0
   -0.6711    8.0070    2.5824 C      0
   -1.5747    7.4785    2.2787 H      0
   -0.2993    7.5843    3.5158 H      0
   -0.8990    9.0630    2.7272 H      0
    1.4588    9.9628    1.9340 C      0
    2.4311   10.4107    2.1388 H      0
    1.0847   10.3280    0.9775 H      0
    0.7598   10.2343    2.7250 H      0
  1 13  2
  2 44  1
  2 57  1
  3 45  1
  3 57  1
  4 57  1
  4 62  1
  5 48  2
  6 48  1
  6 53  1
  7  8  1
  7  9  1
  7 10  1
  7 27  1
 10 11  1
 10 12  1
 10 13  1
 13 14  1
 14 15  1
 14 16  2
 16 17  1
 16 27  1
 17 18  1
 17 19  1
 17 20  1
 20 21  1
 20 22  1
 20 23  1
 23 24  1
 23 25  1
 23 36  1
 25 26  1
 25 27  1
 25 29  1
 27 28  1
 29 30  1
 29 31  1
 29 32  1
 32 33  1
 32 34  1
 32 35  1
 35 36  1
 35 44  1
 35 49  1
 36 37  1
 36 38  1
 38 39  1
 38 40  1
 38 41  1
 41 42  1
 41 43  1
 41 44  1
 44 45  1
 45 46  2
 46 47  1
 46 48  1
 49 50  1
 49 51  1
 49 52  1
 53 54  1
 53 55  1
 53 56  1
 57 58  1
 58 59  1
 58 60  1
 58 61  1
 62 63  1
 62 64  1
 62 65  1
M  END
>  <MOL_ID>
molbank-2020-M1125-s003-mod

>  <DOI>
10.3390/M1125

$$$$

File : molbank-2020-M1125-s002.mol

130138  0  0  0  0  0  0  0  0999 V2000
   12.8064    3.6453   21.1000 O      0
    3.8278    3.7547   14.7407 O      0
    2.7781    3.9076   16.7355 O      0
    1.5744    4.1744   14.7747 O      0
    4.9205    0.1881   17.6358 O      0
    4.2370    0.7779   19.6906 O      0
    9.8041    4.8556   19.4823 C      0
    9.4846    5.7182   19.2976 H      0
    9.2483    4.4367   20.1880 H      0
   11.2234    5.0572   20.0022 C      0
   11.7933    5.5234   19.3121 H      0
   11.2028    5.5758   20.8961 H      0
   11.9361    3.7554   20.2426 C      0
   11.5857    2.6455   19.3552 C      0
   12.1152    1.8361   19.4715 H      0
   10.6346    2.7317   18.4110 C      0
   10.4580    1.6233   17.4070 C      0
   10.9191    0.8469   17.7447 H      0
   10.9482    1.9336   16.5417 H      0
    8.9840    1.3153   17.0983 C      0
    8.9152    0.7270   16.2787 H      0
    8.5394    0.9518   17.9476 H      0
    8.2454    2.5953   16.6997 C      0
    8.6956    2.9303   15.8915 H      0
    8.3033    3.6011   17.8704 C      0
    7.9145    3.1177   18.6454 H      0
    9.7611    3.9570   18.2400 C      0
   10.1282    4.4517   17.4279 H      0
    7.4818    4.8654   17.5801 C      0
    7.4230    5.4110   18.4176 H      0
    7.9238    5.3585   16.8316 H      0
    6.0308    4.5626   17.1678 C      0
    5.5967    5.4035   16.9703 H      0
    5.5489    4.1819   18.0139 H      0
    5.9856    3.5838   15.9907 C      0
    6.7809    2.3225   16.3736 C      0
    6.3654    1.9560   17.2519 H      0
    6.4371    1.3063   15.2809 C      0
    7.0802    1.4464   14.5581 H      0
    6.5020    0.3822   15.6244 H      0
    4.9615    1.6060   14.9540 C      0
    4.7944    1.7237   14.0902 H      0
    4.4554    1.0117   15.2352 H      0
    4.6015    2.9356   15.6528 C      0
    3.6481    2.8711   16.8467 C      0
    3.5428    2.1254   17.9664 C      0
    2.9452    2.4732   18.6744 H      0
    4.3135    0.9435   18.3561 C      0
    6.5069    4.2591   14.7153 C      0
    6.3608    3.6498   13.9473 H      0
    5.9722    5.1037   14.5043 H      0
    7.3526    4.5341   14.8190 H      0
    4.9927   -0.3432   20.2184 C      0
    4.6955   -0.3747   21.1404 H      0
    4.7847   -1.1766   19.7304 H      0
    6.0336   -0.1349   20.0844 H      0
    2.7876    4.4307   15.3961 C      0
    2.9606    5.9258   15.4366 C      0
    3.8418    6.1679   15.9433 H      0
    3.1045    6.2728   14.4525 H      0
    2.2256    6.3702   15.8626 H      0
    1.2467    2.8014   14.6084 C      0
    1.9082    2.3682   14.0591 H      0
    0.4304    2.7205   14.1274 H      0
    1.1221    2.3158   15.4836 H      0
   18.2452    5.1322   20.4664 O      0
   10.7703    5.3270   12.4147 O      0
   11.9678    3.5209   11.7867 O      0
   10.0691    4.1054   10.5971 O      0
   15.3935    6.2990   11.9898 O      0
   16.4273    4.3340   11.6231 O      0
   15.4576    4.0402   18.4176 C      0
   16.0744    3.7622   17.7675 H      0
   14.7796    3.4025   18.5398 H      0
   16.2300    4.1054   19.7299 C      0
   16.7457    3.2001   19.9333 H      0
   15.6245    4.2418   20.4157 H      0
   17.2660    5.1959   19.7471 C      0
   16.9646    6.3852   18.9386 C      0
   17.5328    7.0223   18.9850 H      0
   15.8575    6.5201   18.2002 C      0
   15.4992    7.8459   17.5807 C      0
   16.2350    8.4912   17.6743 H      0
   14.7857    8.1914   18.1298 H      0
   15.0502    7.7185   16.1181 C      0
   14.6977    8.6111   15.8998 H      0
   15.7844    7.4419   15.5603 H      0
   13.9231    6.7037   15.9866 C      0
   13.1567    7.0372   16.5376 H      0
   14.3555    5.3360   16.5376 C      0
   15.1352    5.0662   15.9847 H      0
   14.8617    5.3952   18.0050 C      0
   14.0712    5.6358   18.6185 H      0
   13.2246    4.3033   16.3876 C      0
   12.4664    4.5941   17.0469 H      0
   13.6064    3.4324   16.6742 H      0
   12.7183    4.1744   14.9366 C      0
   13.4205    3.8146   14.3593 H      0
   11.9171    3.6048   14.8666 H      0
   12.3376    5.5384   14.3494 C      0
   13.5171    6.4976   14.5256 C      0
   14.2790    6.1754   14.0260 H      0
   13.1632    7.7140   13.6601 C      0
   14.0463    8.2963   13.3882 H      0
   12.5943    8.3263   14.1067 H      0
   12.4669    7.0792   12.4329 C      0
   11.4774    7.4719   12.2577 H      0
   13.1117    7.1721   11.7152 H      0
   12.1335    5.6141   12.7911 C      0
   12.8797    4.5101   12.0370 C      0
   14.1450    4.2613   11.6775 C      0
   14.3571    3.3125   11.2493 H      0
   15.3369    5.1052   11.7954 C      0
   11.0443    6.0637   15.0018 C      0
   10.6840    6.9323   14.5850 H      0
   11.1821    6.1304   15.9723 H      0
   10.3276    5.3735   14.8956 H      0
   17.6870    5.0325   11.6436 C      0
   18.4188    4.3837   11.7105 H      0
   17.7138    5.6356   12.4152 H      0
   17.7859    5.5521   10.8187 H      0
   10.6373    4.0462   11.8655 C      0
    9.7807    3.1207   12.6842 C      0
    9.7718    2.2323   12.2713 H      0
    8.8660    3.4717   12.7234 H      0
   10.1443    3.0560   13.5919 H      0
   10.7699    4.9028    9.6434 C      0
   11.6357    4.4898    9.4458 H      0
   10.9108    5.8005   10.0094 H      0
   10.2417    4.9649    8.8197 H      0
  1 13  2
  2 44  1
  2 57  1
  3 45  1
  3 57  1
  4 57  1
  4 62  1
  5 48  2
  6 48  1
  6 53  1
  7  8  1
  7  9  1
  7 10  1
  7 27  1
 10 11  1
 10 12  1
 10 13  1
 13 14  1
 14 15  1
 14 16  1
 16 17  1
 16 27  1
 17 18  1
 17 19  1
 17 20  1
 20 21  1
 20 22  1
 20 23  1
 23 24  1
 23 25  1
 23 36  1
 25 26  1
 25 27  1
 25 29  1
 27 28  1
 29 30  1
 29 31  1
 29 32  1
 32 33  1
 32 34  1
 32 35  1
 35 36  1
 35 44  1
 35 49  1
 36 37  1
 36 38  1
 38 39  1
 38 40  1
 38 41  1
 41 42  1
 41 43  1
 41 44  1
 44 45  1
 45 46  2
 46 47  1
 46 48  1
 49 50  1
 49 51  1
 49 52  1
 53 54  1
 53 55  1
 53 56  1
 57 58  1
 58 59  1
 58 60  1
 58 61  1
 62 63  1
 62 64  1
 62 65  1
 66 78  2
 67109  1
 67122  1
 68110  1
 68122  1
 69122  1
 69127  1
 70113  2
 71113  1
 71118  1
 72 73  1
 72 74  1
 72 75  1
 72 92  1
 75 76  1
 75 77  1
 75 78  1
 78 79  1
 79 80  1
 79 81  1
 81 82  1
 81 92  1
 82 83  1
 82 84  1
 82 85  1
 85 86  1
 85 87  1
 85 88  1
 88 89  1
 88 90  1
 88101  1
 90 91  1
 90 92  1
 90 94  1
 92 93  1
 94 95  1
 94 96  1
 94 97  1
 97 98  1
 97 99  1
 97100  1
100101  1
100109  1
100114  1
101102  1
101103  1
103104  1
103105  1
103106  1
106107  1
106108  1
106109  1
109110  1
110111  2
111112  1
111113  1
114115  1
114116  1
114117  1
118119  1
118120  1
118121  1
122123  1
123124  1
123125  1
123126  1
127128  1
127129  1
127130  1
M  END
>  <MOL_ID>
molbank-2020-M1125-s002

>  <DOI>
10.3390/M1125

$$$$

File : molbank-2020-M1125-s002-mod.mol

130138  0  0  0  0  0  0  0  0999 V2000
    4.2657    4.7956    4.9912 O      0
   -2.1327    0.9782   -2.5792 O      0
   -1.7942    2.6581   -4.1313 O      0
   -3.8060    1.4080   -4.1778 O      0
   -2.9635    4.5252   -0.8042 O      0
   -1.9801    6.4726   -1.2319 O      0
    3.1688    3.6629    1.9258 C      0
    3.5015    3.1171    1.0429 H      0
    3.1582    4.7310    1.7088 H      0
    4.1288    3.3881    3.0867 C      0
    4.2066    2.3136    3.2526 H      0
    5.1125    3.7960    2.8543 H      0
    3.5786    4.0571    4.3272 C      0
    2.1440    3.7752    4.7114 C      0
    2.0482    2.7369    5.0291 H      0
    1.2471    4.0246    3.4925 C      0
   -0.1808    3.5969    3.8413 C      0
   -0.1854    2.5433    4.1204 H      0
   -0.5440    4.1947    4.6772 H      0
   -1.0918    3.8076    2.6361 C      0
   -1.0846    4.8599    2.3521 H      0
   -2.1073    3.5056    2.8925 H      0
   -0.5858    2.9593    1.4678 C      0
   -0.5806    1.9038    1.7399 H      0
    0.8338    3.4125    1.1026 C      0
    0.8140    4.4768    0.8683 H      0
    1.7574    3.2061    2.3056 C      0
    1.7766    2.1494    2.5723 H      0
    1.3764    2.6533   -0.1035 C      0
    1.5013    1.6037    0.1628 H      0
    2.3456    3.0685   -0.3795 H      0
    0.4237    2.7570   -1.3064 C      0
    0.3262    3.7983   -1.6135 H      0
    0.8060    2.1605   -2.1347 H      0
   -0.9227    2.2222   -0.8619 C      0
   -1.4573    3.1735    0.2445 C      0
   -1.4012    4.2112   -0.0844 H      0
   -2.9144    2.7147    0.3744 C      0
   -2.9772    1.7867    0.9427 H      0
   -3.5237    3.4922    0.8353 H      0
   -3.3413    2.4849   -1.1028 C      0
   -4.0050    1.6231   -1.1716 H      0
   -3.8392    3.3731   -1.4917 H      0
   -2.0433    2.2270   -1.8852 C      0
   -1.8410    3.2903   -2.9334 C      0
   -1.7287    4.6140   -2.7209 C      0
   -1.2348    5.2382   -3.4509 H      0
   -2.2580    5.1888   -1.5405 C      0
   -0.7535    0.8130   -0.2907 C      0
    0.0113    0.8251    0.4859 H      0
   -1.6990    0.4778    0.1357 H      0
   -0.4523    0.1320   -1.0867 H      0
   -2.5476    6.9873   -0.0257 C      0
   -2.1947    6.3995    0.8216 H      0
   -2.2465    8.0270    0.1027 H      0
   -3.6346    6.9282   -0.0814 H      0
   -2.3971    1.3418   -3.9481 C      0
   -1.7546    0.3296   -4.8987 C      0
   -0.6821    0.2836   -4.7097 H      0
   -2.1951   -0.6538   -4.7341 H      0
   -1.9290    0.6378   -5.9296 H      0
   -4.1638    1.9985   -5.4289 C      0
   -5.2470    1.9709   -5.5471 H      0
   -3.8219    3.0332   -5.4533 H      0
   -3.6954    1.4419   -6.2406 H      0
   19.6252   18.4764   21.2608 O      0
   13.2268   14.6590   13.6904 O      0
   13.5654   16.3389   12.1383 O      0
   11.5536   15.0889   12.0919 O      0
   12.3961   18.2060   15.4655 O      0
   13.3794   20.1534   15.0377 O      0
   18.5283   17.3437   18.1954 C      0
   18.8610   16.7979   17.3125 H      0
   18.5178   18.4118   17.9784 H      0
   19.4884   17.0689   19.3563 C      0
   19.5661   15.9944   19.5222 H      0
   20.4721   17.4768   19.1239 H      0
   18.9381   17.7379   20.5968 C      0
   17.5036   17.4560   20.9810 C      0
   17.4078   16.4177   21.2987 H      0
   16.6067   17.7054   19.7621 C      0
   15.1787   17.2777   20.1109 C      0
   15.1742   16.2241   20.3901 H      0
   14.8156   17.8755   20.9469 H      0
   14.2678   17.4884   18.9057 C      0
   14.2750   18.5408   18.6217 H      0
   13.2523   17.1864   19.1621 H      0
   14.7738   16.6401   17.7374 C      0
   14.7790   15.5846   18.0095 H      0
   16.1934   17.0933   17.3722 C      0
   16.1736   18.1576   17.1380 H      0
   17.1169   16.8869   18.5752 C      0
   17.1361   15.8302   18.8419 H      0
   16.7359   16.3341   16.1662 C      0
   16.8609   15.2845   16.4324 H      0
   17.7052   16.7493   15.8901 H      0
   15.7833   16.4378   14.9632 C      0
   15.6857   17.4791   14.6561 H      0
   16.1655   15.8413   14.1349 H      0
   14.4368   15.9030   15.4077 C      0
   13.9022   16.8543   16.5141 C      0
   13.9583   17.8920   16.1852 H      0
   12.4452   16.3955   16.6440 C      0
   12.3824   15.4675   17.2123 H      0
   11.8359   17.1730   17.1049 H      0
   12.0183   16.1657   15.1668 C      0
   11.3546   15.3039   15.0981 H      0
   11.5203   17.0540   14.7779 H      0
   13.3163   15.9078   14.3844 C      0
   13.5186   16.9711   13.3362 C      0
   13.6308   18.2948   13.5487 C      0
   14.1248   18.9190   12.8187 H      0
   13.1016   18.8696   14.7291 C      0
   14.6060   14.4938   15.9789 C      0
   15.3708   14.5059   16.7555 H      0
   13.6605   14.1586   16.4053 H      0
   14.9072   13.8128   15.1829 H      0
   12.8119   20.6681   16.2439 C      0
   13.1648   20.0803   17.0912 H      0
   13.1131   21.7078   16.3724 H      0
   11.7250   20.6090   16.1882 H      0
   12.9625   15.0226   12.3215 C      0
   13.6049   14.0104   11.3709 C      0
   14.6774   13.9644   11.5599 H      0
   13.1644   13.0270   11.5355 H      0
   13.4306   14.3186   10.3400 H      0
   11.1958   15.6793   10.8407 C      0
   10.1125   15.6517   10.7225 H      0
   11.5376   16.7140   10.8163 H      0
   11.6642   15.1227   10.0291 H      0
  1 13  2
  2 44  1
  2 57  1
  3 45  1
  3 57  1
  4 57  1
  4 62  1
  5 48  2
  6 48  1
  6 53  1
  7  8  1
  7  9  1
  7 10  1
  7 27  1
 10 11  1
 10 12  1
 10 13  1
 13 14  1
 14 15  1
 14 16  1
 16 17  1
 16 27  1
 17 18  1
 17 19  1
 17 20  1
 20 21  1
 20 22  1
 20 23  1
 23 24  1
 23 25  1
 23 36  1
 25 26  1
 25 27  1
 25 29  1
 27 28  1
 29 30  1
 29 31  1
 29 32  1
 32 33  1
 32 34  1
 32 35  1
 35 36  1
 35 44  1
 35 49  1
 36 37  1
 36 38  1
 38 39  1
 38 40  1
 38 41  1
 41 42  1
 41 43  1
 41 44  1
 44 45  1
 45 46  2
 46 47  1
 46 48  1
 49 50  1
 49 51  1
 49 52  1
 53 54  1
 53 55  1
 53 56  1
 57 58  1
 58 59  1
 58 60  1
 58 61  1
 62 63  1
 62 64  1
 62 65  1
 66 78  2
 67109  1
 67122  1
 68110  1
 68122  1
 69122  1
 69127  1
 70113  2
 71113  1
 71118  1
 72 73  1
 72 74  1
 72 75  1
 72 92  1
 75 76  1
 75 77  1
 75 78  1
 78 79  1
 79 80  1
 79 81  1
 81 82  1
 81 92  1
 82 83  1
 82 84  1
 82 85  1
 85 86  1
 85 87  1
 85 88  1
 88 89  1
 88 90  1
 88101  1
 90 91  1
 90 92  1
 90 94  1
 92 93  1
 94 95  1
 94 96  1
 94 97  1
 97 98  1
 97 99  1
 97100  1
100101  1
100109  1
100114  1
101102  1
101103  1
103104  1
103105  1
103106  1
106107  1
106108  1
106109  1
109110  1
110111  2
111112  1
111113  1
114115  1
114116  1
114117  1
118119  1
118120  1
118121  1
122123  1
123124  1
123125  1
123126  1
127128  1
127129  1
127130  1
M  END
>  <MOL_ID>
molbank-2020-M1125-s002-mod

>  <DOI>
10.3390/M1125

$$$$

File : molbank-2020-M1124-s001.mol

 34 35  0  0  0  0  0  0  0  0  1 V2000
   15.1431   -5.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1431   -7.9166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2257   -9.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3083   -7.9166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3083   -5.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2257   -4.3121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5912   -8.6616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0010   -6.7151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5912   -4.7687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2160   -2.4538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7741  -10.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2893  -10.3597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6122   -9.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2893  -12.7627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2290   -7.4120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.6949  -10.9364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2067  -13.9642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.3719  -13.9642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.6949  -13.3395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7695   -9.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9914   -4.8484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9914   -8.5818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2257  -10.4482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2257   -2.9821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4901  -10.5658    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6199  -12.2605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8018  -11.6435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1247  -10.4200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   28.0403  -14.6238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   28.9792  -12.9940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.3494  -12.0551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   30.4360  -10.8859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   30.9204   -9.0684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   29.1029   -8.5840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  9 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 16 20  1  0  0  0  0
 21  1  1  0  0  0  0
 22  2  1  0  0  0  0
 23  3  1  0  0  0  0
 24  6  1  0  0  0  0
 25 11  1  0  0  0  0
 26 11  1  0  0  0  0
 27 11  1  0  0  0  0
 28 12  1  0  0  0  0
 29 19  1  0  0  0  0
 30 19  1  0  0  0  0
 31 19  1  0  0  0  0
 32 20  1  0  0  0  0
 33 20  1  0  0  0  0
 34 20  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2020-M1124-s001

>  <DOI>
10.3390/M1124

$$$$

File : molbank-2020-M1124-s001-mod.mol

 34 35  0  0  0  0  0  0  0  0  1 V2000
   -6.0325    3.4866   -1.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7041    2.9958    0.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5398    2.2667    0.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7069    2.0299   -0.7146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0290    2.5216   -1.9829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2042    3.2545   -2.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3990    1.2945   -0.8647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0232    1.4062   -2.2648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9618    2.1142   -2.9149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9348    2.3809   -4.0996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5769   -0.1765   -0.4835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3295    1.9397    0.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1296    3.3734   -0.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0326    1.1870   -0.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7761    3.8321   -1.3120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2372    4.1425    0.2432 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7196    1.4543   -1.0383 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2869    0.2195    0.7426 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5515   -0.4635    0.5366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1017    5.5152   -0.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9419    4.0539   -1.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3576    3.1813    1.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2864    1.8850    1.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4641    3.6393   -3.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8843   -0.2467    0.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3403   -0.6266   -1.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6331   -0.7041   -0.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6502    1.9069    1.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3668    0.2582    0.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6865   -1.2194    1.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5508   -0.9420   -0.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2045    5.5238   -1.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0581    6.0278   -0.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6501    6.0245    0.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  9 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 16 20  1  0  0  0  0
 21  1  1  0  0  0  0
 22  2  1  0  0  0  0
 23  3  1  0  0  0  0
 24  6  1  0  0  0  0
 25 11  1  0  0  0  0
 26 11  1  0  0  0  0
 27 11  1  0  0  0  0
 28 12  1  0  0  0  0
 29 19  1  0  0  0  0
 30 19  1  0  0  0  0
 31 19  1  0  0  0  0
 32 20  1  0  0  0  0
 33 20  1  0  0  0  0
 34 20  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2020-M1124-s001-mod

>  <DOI>
10.3390/M1124

$$$$

File : molbank-2020-M1123-s002.mol

 34 37  0  0  0  0  0  0  0  0999 V2000
   -2.4498   -0.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6340   -0.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8667   -0.4090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3742    0.2524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9572    0.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1409    0.5567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4685    1.3128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4337    1.1085    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2214    0.8629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2311    0.0384    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1077   -0.3426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9114    0.3854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2659    0.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4795    1.4589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3213   -1.1394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5282    0.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9625   -0.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7870   -0.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2214   -0.9734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4498   -1.0511    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0803   -1.2059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2214    1.6879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0183    0.6494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5282    1.2293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1116    0.9877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2481   -0.7094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7490   -1.0938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7870    0.5533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3704    0.3117    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8089   -1.6879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6339   -1.6879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0183   -0.7599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9572   -0.3896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5877   -0.5445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  4  1  0
  1  5  1  0
  5  6  1  0
  4  6  1  0
  6  7  1  0
  2  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10  1  1  0
 11 12  1  0
 12 13  1  0
 13  4  1  0
 13 14  2  0
 11 15  2  0
 12 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  1 20  1  0
  3 21  1  0
  9 22  1  0
  9 23  1  0
 16 24  1  0
 16 25  1  0
 17 26  1  0
 17 27  1  0
 18 28  1  0
 18 29  1  0
 19 30  1  0
 19 31  1  0
 19 32  1  0
  5 33  1  0
  4 34  1  0
  1  2  1  0
 11  3  1  0
M  END
>  <MOL_ID>
molbank-2020-M1123-s002

>  <DOI>
10.3390/M1123

$$$$

File : molbank-2020-M1123-s002-mod.mol

 34 37  0  0  0  0  0  0  0  0999 V2000
   -0.9524    3.0212   -2.5441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5326    3.7103   -1.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8166    3.2702   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2763    1.7860    0.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4052    1.5544   -2.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1935    1.5735   -1.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7888    2.9307   -1.1507 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0188    0.4380   -2.3365 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2425    1.4513   -3.2603 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8516    3.1357   -2.6375 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6740    3.1586   -0.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0374    1.8758    0.0167 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0110    1.0171    0.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1231   -0.1897    0.1754 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4450    4.0802   -0.3030 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4365    1.4509    0.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9007    1.4698    1.5466 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3628    1.0256    1.6221 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8270    1.0445    3.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4067    3.4421   -3.4588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1089    3.8826    0.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.3827   -4.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2625    1.1649   -3.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5303    0.4406   -0.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0536    2.1314   -0.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8069    2.4802    1.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2835    0.7895    2.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4566    0.0152    1.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9800    1.7060    1.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8687    0.7280    3.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7333    2.0549    3.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2098    0.3641    3.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0714    1.2852   -3.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8072    1.6314    1.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  4  1  0
  1  5  1  0
  5  6  1  0
  4  6  1  0
  6  7  1  0
  2  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10  1  1  0
 11 12  1  0
 12 13  1  0
 13  4  1  0
 13 14  2  0
 11 15  2  0
 12 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  1 20  1  0
  3 21  1  0
  9 22  1  0
  9 23  1  0
 16 24  1  0
 16 25  1  0
 17 26  1  0
 17 27  1  0
 18 28  1  0
 18 29  1  0
 19 30  1  0
 19 31  1  0
 19 32  1  0
  5 33  1  0
  4 34  1  0
  1  2  1  0
 11  3  1  0
M  END
>  <MOL_ID>
molbank-2020-M1123-s002-mod

>  <DOI>
10.3390/M1123

$$$$

File : molbank-2020-M1122-s005.mol

 31 32  0  0  1  0  0  0  0  0999 V2000
   -4.3642   -0.8407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6498   -0.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9353   -0.8407    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.6498    0.3968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0787   -0.4282    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3642   -1.6657    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0787   -1.2532    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7257    0.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7257    0.8293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8458   -1.7472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2334   -1.7472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381   -0.8493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4158   -1.2632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2334   -2.4642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8458   -2.4642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6546   -1.2632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9317    1.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9317    0.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6459    0.0461    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3615    0.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3615    1.2850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6459    1.6975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6459    2.4642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0787    0.0461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4158   -0.4382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0829    1.3419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7186    1.1589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0753    0.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7186   -0.3225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0829   -0.5055    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.4690    1.1872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  1  5  1  0
  1  6  1  0
  1  7  1  0
  8  9  1  0
 10 11  1  1
 12 13  1  0
 11 14  1  0
 10 15  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 17 22  1  0
 22 23  2  0
 16 19  1  0
 20 24  2  0
 12 16  1  0
 13 10  1  1
 16 11  1  1
 13 25  1  0
 25  8  1  0
  9 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
  8 30  1  6
  9 31  2  0
M  CHG  2   3  -1  30   1
M  END
>  <MOL_ID>
molbank-2020-M1122-s005

>  <DOI>
10.3390/M1122

$$$$

File : molbank-2020-M1122-s005-mod.mol

 31 32  0  0  1  0  0  0  0  0999 V2000
   -0.0169    1.3948    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7223    1.8808    1.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0864    1.0826    2.0962 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.9288    3.0722    1.4061 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2956    1.8790   -0.0002 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6935    1.8582   -1.1237 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.3839   14.3806   12.6024 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0946   14.9583   13.8080 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7892   12.9645   12.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3429   12.1768   11.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6015   12.8396   10.8117 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1008   13.6534   11.8947 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2956   10.7763   11.3603 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0311   12.0746   13.4239 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4377   12.4829   10.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7410   10.2383    7.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4877   11.3323    7.8714 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7120   11.2959    9.2208 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1873   10.1818    9.8066 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4435    9.0756    9.0839 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2358    9.0710    7.7516 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4721    8.0722    7.0962 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3838   10.1728   11.0064 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1022   13.6757   13.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2878   14.2142   14.8997 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8092   12.8204   14.9273 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6739   11.9974   13.9681 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1457   12.0933   12.5509 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2755   13.4133   11.9497 N   0  3  0  0  0  0  0  0  0  0  0  0
   11.4914   16.1041   13.7818 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  1  5  1  0
  1  6  1  0
  1  7  1  0
  8  9  1  0
 10 11  1  0
 12 13  1  0
 11 14  1  0
 10 15  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 17 22  1  0
 22 23  2  0
 16 19  1  0
 20 24  2  0
 12 16  1  0
 13 10  1  0
 16 11  1  0
 13 25  1  0
 25  8  1  0
  9 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
  8 30  1  0
  9 31  2  0
M  CHG  2   3  -1  30   1
M  END
>  <MOL_ID>
molbank-2020-M1122-s005-mod

>  <DOI>
10.3390/M1122

$$$$

File : molbank-2020-M1122-s004.mol

 38 40  0  0  1  0  0  0  0  0999 V2000
   -1.2760    1.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2760    1.8569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1559   -0.7195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2317   -0.7195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5364    0.1784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5859   -0.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6529   -0.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9300    2.3127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9300    1.4877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6442    1.0738    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3598    1.4877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3598    2.3127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6442    2.7251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6442    3.4918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0770    1.0738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5859    0.5894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9188    2.3695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7203    2.1866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0770    1.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7203    0.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9188    0.5222    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5327    2.2149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2317   -1.4365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5197   -1.8476    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    0.5197   -2.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1087   -1.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3024   -1.8476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2317   -3.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5197   -3.4918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1923   -3.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8679   -1.8476    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8679   -2.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2790   -1.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6901   -1.8476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1559   -3.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8679   -3.4918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5799   -3.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1559   -1.4365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 25 28  1  0
 25 29  1  0
 25 30  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 23 24  1  0
  4 23  1  0
 32 35  1  0
 32 36  1  0
 32 37  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 31 38  1  0
  3 38  1  0
  1  2  1  0
  3  4  1  1
  5  6  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  8 13  1  0
 13 14  2  0
  7 10  1  0
 11 15  2  0
  5  7  1  0
  6  3  1  1
  7  4  1  1
  6 16  1  0
 16  1  1  0
  2 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
  1 21  1  6
  2 22  2  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  8  23  24  25  26  27  28  29  30
M  SBL   1  1   8
M  SMT   1 OTBDMS
M  SBV   1   8    0.0000    0.7170
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  8  31  32  33  34  35  36  37  38
M  SBL   2  1  16
M  SMT   2 TBDMS^O
M  SBV   2  16    0.0000    0.7170
M  END
>  <MOL_ID>
molbank-2020-M1122-s004

>  <DOI>
10.3390/M1122

$$$$

File : molbank-2020-M1122-s004-mod.mol

 38 40  0  0  1  0  0  0  0  0999 V2000
    0.5165   -0.7423    3.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9046    0.1063    4.2522 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1860    0.1829   -0.6858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5694   -0.7632   -1.6458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5617   -1.7108    0.5255 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4553   -0.6860    0.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6672   -2.0918   -0.8636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2008   -4.4224   -2.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0138   -3.8237   -1.9551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9551   -2.7411   -1.1203 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0681   -2.2708   -0.5287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2650   -2.8452   -0.7506 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3650   -3.9140   -1.5665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4468   -4.4374   -1.7639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9925   -1.3105    0.2132 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3194    0.1531    1.8350 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2085    1.2073    4.5493 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9469    1.5899    3.7206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0724    0.5811    3.9653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9132   -0.6304    3.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7390   -1.4398    3.3675 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8509   -0.2143    4.9396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8734   -0.2520   -1.9294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1335    0.0627   -3.5084 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -3.8321    0.7972   -3.7236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8530    1.2696   -4.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0127   -1.5192   -4.4851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9199    2.1143   -2.9501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0897    1.0598   -5.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8815   -0.1793   -3.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1832    2.7208   -0.2896 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0266    4.1240   -0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3558    2.7051    1.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1475    2.9480   -1.8674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9201    3.8612    1.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2609    5.4328    0.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8923    4.2302   -1.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.3073   -0.3472 O   0  0  0  0  0  0  0  0  0  0  0  0
 25 28  1  0
 25 29  1  0
 25 30  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 23 24  1  0
  4 23  1  0
 32 35  1  0
 32 36  1  0
 32 37  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 31 38  1  0
  3 38  1  0
  1  2  1  0
  3  4  1  0
  5  6  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  8 13  1  0
 13 14  2  0
  7 10  1  0
 11 15  2  0
  5  7  1  0
  6  3  1  0
  7  4  1  0
  6 16  1  0
 16  1  1  0
  2 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
  1 21  1  0
  2 22  2  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  8  23  24  25  26  27  28  29  30
M  SBL   1  1   8
M  SMT   1 OTBDMS
M  SBV   1   8    0.0000    0.7170
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  8  31  32  33  34  35  36  37  38
M  SBL   2  1  16
M  SMT   2 TBDMS^O
M  SBV   2  16    0.0000    0.7170
M  END
>  <MOL_ID>
molbank-2020-M1122-s004-mod

>  <DOI>
10.3390/M1122

$$$$

File : molbank-2020-M1122-s003.mol

 56 60  0  0  1  0  0  0  0  0999 V2000
    1.5092    0.6455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2212    1.0566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2212    1.8787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9332    2.2898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5092    2.2898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3413   -0.6977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289   -0.6977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0336    0.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9113   -0.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1501   -0.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4271    2.3345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4271    1.5095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1413    1.0955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8570    1.5095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8570    2.3345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1413    2.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1413    3.5136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5742    1.0955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9113    0.6112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7947    1.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0803    0.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6342    1.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289   -1.4511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0144   -1.8636    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    4.0144   -2.6886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6019   -1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1894   -1.8636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289   -3.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0144   -3.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -3.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6268   -1.8636    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    2.6268   -2.6886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2143   -1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8018   -1.8636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3413   -3.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6268   -3.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9123   -3.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3413   -1.4511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3487    0.6455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0998   -0.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5123    0.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9602    0.9811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2066    0.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2928   -0.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7408   -0.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9957   -1.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8027   -1.7442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3547   -1.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3192    0.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5742    1.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0222    1.9372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2152    1.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4921    1.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7776    0.6455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0632    1.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0632    1.8830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 25 28  1  0
 25 29  1  0
 25 30  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 23 24  1  0
  7 23  1  0
 32 35  1  0
 32 36  1  0
 32 37  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 31 38  1  0
  6 38  1  0
 55 56  2  0
 54 55  1  0
 53 54  1  0
 51 52  2  0
 50 51  1  0
 49 50  2  0
 47 48  2  0
 46 47  1  0
 45 46  2  0
 44 45  1  0
 43 44  1  0
 43 53  1  0
 42 43  1  0
 42 52  1  0
 41 42  2  0
 41 49  1  0
 40 41  1  0
 40 44  2  0
 40 48  1  0
 39 55  1  0
 22 39  1  0
  2  1  1  6
  2  3  1  0
  3  4  2  0
  3  5  1  0
  6  7  1  1
  8  9  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 11 16  1  0
 16 17  2  0
 10 13  1  0
 14 18  2  0
  8 10  1  0
  9  6  1  1
 10  7  1  1
  9 19  1  0
 19  2  1  0
  1 20  1  0
 20 21  1  0
 21 22  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  8  23  24  25  26  27  28  29  30
M  SBL   1  1   8
M  SMT   1 OTBDMS
M  SBV   1   8    0.0000    0.7534
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  8  31  32  33  34  35  36  37  38
M  SBL   2  1  16
M  SMT   2 TBDMS^O
M  SBV   2  16    0.0000    0.7534
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3 15  39  40  41  42  43  44  45  46  47  48  49  50  51  52  53
M  SAL   3  3  54  55  56
M  SBL   3  1  37
M  SMT   3 ^NHFmoc
M  SBV   3  37    0.7145    0.4125
M  END
>  <MOL_ID>
molbank-2020-M1122-s003

>  <DOI>
10.3390/M1122

$$$$

File : molbank-2020-M1122-s003-mod.mol

 56 60  0  0  1  0  0  0  0  0999 V2000
    0.1272    0.9976    0.8970 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1795    1.4657   -0.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8885    2.7934   -0.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1151    3.2979    0.6874 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2682    3.4155   -1.5140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1576   -1.8662   -2.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4579   -3.1985   -1.8293 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0744   -1.4964   -0.2238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2791   -0.8256   -1.4524 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3475   -2.8676   -0.5578 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3537   -5.5768    1.9470 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7389   -4.7722    0.9334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0706   -3.7409    0.5417 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2443   -3.5179    1.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6551   -4.3075    2.1701 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8863   -5.3343    2.5858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2548   -6.0461    3.5026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9460   -2.5930    0.7993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0795    0.4454   -1.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4470    1.4734    1.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7303    0.9668    2.7480 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1049    1.4624    3.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4259   -4.2141   -1.5580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9632   -5.7102   -2.0138 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -2.2529   -6.9467   -1.4862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7725   -5.7639   -3.8663 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6643   -6.1289   -1.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2260   -7.1929   -2.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5718   -8.2624   -1.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0200   -6.4005   -0.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6313   -2.0885   -2.8482 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -5.3192   -1.7440   -2.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3161   -0.9452   -4.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5519   -3.8559   -3.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3844   -0.2925   -1.6596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3814   -1.9735   -3.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5780   -2.6829   -0.9591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4989   -1.8438   -1.7002 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3761    0.9774    4.5570 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3099    1.6841   10.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8552    1.9001   10.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1493    1.2789    9.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1592    0.6293    8.4108 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5141    0.9292    9.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7923    0.5959    8.6082 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8793    1.0112    9.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6866    1.7619   10.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4116    2.1002   10.9054 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1540    2.5837   11.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7766    2.6395   11.3060 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0851    2.0198   10.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7733    1.3411    9.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0563    1.2238    7.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7861    0.8461    6.4113 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5368    1.2919    5.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3583    1.9777    4.5900 O   0  0  0  0  0  0  0  0  0  0  0  0
 25 28  1  0
 25 29  1  0
 25 30  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 23 24  1  0
  7 23  1  0
 32 35  1  0
 32 36  1  0
 32 37  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 31 38  1  0
  6 38  1  0
 55 56  2  0
 54 55  1  0
 53 54  1  0
 51 52  2  0
 50 51  1  0
 49 50  2  0
 47 48  2  0
 46 47  1  0
 45 46  2  0
 44 45  1  0
 43 44  1  0
 43 53  1  0
 42 43  1  0
 42 52  1  0
 41 42  2  0
 41 49  1  0
 40 41  1  0
 40 44  2  0
 40 48  1  0
 39 55  1  0
 22 39  1  0
  2  1  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  6  7  1  0
  8  9  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 11 16  1  0
 16 17  2  0
 10 13  1  0
 14 18  2  0
  8 10  1  0
  9  6  1  0
 10  7  1  0
  9 19  1  0
 19  2  1  0
  1 20  1  0
 20 21  1  0
 21 22  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  8  23  24  25  26  27  28  29  30
M  SBL   1  1   8
M  SMT   1 OTBDMS
M  SBV   1   8    0.0000    0.7534
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  8  31  32  33  34  35  36  37  38
M  SBL   2  1  16
M  SMT   2 TBDMS^O
M  SBV   2  16    0.0000    0.7534
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3 15  39  40  41  42  43  44  45  46  47  48  49  50  51  52  53
M  SAL   3  3  54  55  56
M  SBL   3  1  37
M  SMT   3 ^NHFmoc
M  SBV   3  37    0.7145    0.4125
M  END
>  <MOL_ID>
molbank-2020-M1122-s003-mod

>  <DOI>
10.3390/M1122

$$$$

File : molbank-2020-M1122-s002.mol

 60 64  0  0  1  0  0  0  0  0999 V2000
    1.5092    0.4324    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2212    0.8435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2212    1.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9332    2.0767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5092    2.0767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3413   -0.9108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289   -0.9108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0336   -0.0129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9113   -0.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1501   -0.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4271    2.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4271    1.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1413    0.8824    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8570    1.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8570    2.1214    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1413    2.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1413    3.3005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5742    0.8824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9113    0.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5092    2.9017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2237    3.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7947    3.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5092    3.7267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7947    0.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0803    0.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6342    0.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289   -1.6642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0144   -2.0767    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    4.0144   -2.9017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6019   -1.3622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1894   -2.0767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289   -3.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0144   -3.7267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -3.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6268   -2.0767    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    2.6268   -2.9017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2143   -1.3622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8018   -2.0767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3413   -3.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6268   -3.7267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9123   -3.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3413   -1.6642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3487    0.4324    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0998   -0.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5123    0.1549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9602    0.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2066    0.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2928   -0.3881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7408   -1.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9957   -1.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8027   -1.9573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3547   -1.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3192    0.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5742    1.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0222    1.7241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2152    1.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4921    0.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7776    0.4324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0632    0.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0632    1.6699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 29 32  1  0
 29 33  1  0
 29 34  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 27 28  1  0
  7 27  1  0
 36 39  1  0
 36 40  1  0
 36 41  1  0
 35 36  1  0
 35 37  1  0
 35 38  1  0
 35 42  1  0
  6 42  1  0
 59 60  2  0
 58 59  1  0
 57 58  1  0
 55 56  2  0
 54 55  1  0
 53 54  2  0
 51 52  2  0
 50 51  1  0
 49 50  2  0
 48 49  1  0
 47 48  1  0
 47 57  1  0
 46 47  1  0
 46 56  1  0
 45 46  2  0
 45 53  1  0
 44 45  1  0
 44 48  2  0
 44 52  1  0
 43 59  1  0
 26 43  1  0
  2  1  1  6
  2  3  1  0
  3  4  2  0
  3  5  1  0
  6  7  1  1
  8  9  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 11 16  1  0
 16 17  2  0
 10 13  1  0
 14 18  2  0
  8 10  1  0
  9  6  1  1
 10  7  1  1
  9 19  1  0
 19  2  1  0
  5 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
  1 24  1  0
 24 25  1  0
 25 26  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  8  27  28  29  30  31  32  33  34
M  SBL   1  1   8
M  SMT   1 OTBDMS
M  SBV   1   8    0.0000    0.7534
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  8  35  36  37  38  39  40  41  42
M  SBL   2  1  16
M  SMT   2 TBDMS^O
M  SBV   2  16    0.0000    0.7534
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3 15  43  44  45  46  47  48  49  50  51  52  53  54  55  56  57
M  SAL   3  3  58  59  60
M  SBL   3  1  37
M  SMT   3 ^NHFmoc
M  SBV   3  37    0.7145    0.4125
M  END
>  <MOL_ID>
molbank-2020-M1122-s002

>  <DOI>
10.3390/M1122

$$$$

File : molbank-2020-M1122-s002-mod.mol

 60 64  0  0  1  0  0  0  0  0999 V2000
    0.1272    0.9975    0.8970 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1795    1.4657   -0.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8885    2.7934   -0.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1151    3.2979    0.6874 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2682    3.4155   -1.5140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1576   -1.8662   -2.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4579   -3.1985   -1.8293 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0744   -1.4964   -0.2238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2791   -0.8256   -1.4524 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3475   -2.8676   -0.5578 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3536   -5.5768    1.9470 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7388   -4.7722    0.9334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0706   -3.7409    0.5417 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2443   -3.5179    1.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6551   -4.3075    2.1701 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8863   -5.3343    2.5858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2549   -6.0461    3.5026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9460   -2.5930    0.7993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0795    0.4454   -1.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9462    4.6910   -1.3666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0267    5.6767   -0.6428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2992    5.2437   -2.7490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2271    4.4967   -0.5528 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4470    1.4734    1.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7303    0.9668    2.7480 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1049    1.4624    3.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4259   -4.2141   -1.5580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9632   -5.7102   -2.0138 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -2.2529   -6.9468   -1.4862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7725   -5.7639   -3.8663 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6643   -6.1289   -1.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2260   -7.1929   -2.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5718   -8.2624   -1.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0200   -6.4005   -0.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6312   -2.0885   -2.8483 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -5.3192   -1.7440   -2.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3161   -0.9452   -4.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5518   -3.8559   -3.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3844   -0.2925   -1.6597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3814   -1.9736   -3.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5780   -2.6829   -0.9591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4989   -1.8438   -1.7002 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3761    0.9774    4.5570 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3098    1.6840   10.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8551    1.9000   10.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1493    1.2789    9.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1592    0.6292    8.4108 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5140    0.9292    9.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7923    0.5958    8.6083 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8793    1.0112    9.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6865    1.7618   10.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4116    2.1001   10.9054 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1540    2.5836   11.3485 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7765    2.6394   11.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0850    2.0198   10.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7733    1.3410    9.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0563    1.2238    7.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7860    0.8461    6.4114 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5368    1.2919    5.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3583    1.9777    4.5900 O   0  0  0  0  0  0  0  0  0  0  0  0
 29 32  1  0
 29 33  1  0
 29 34  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 27 28  1  0
  7 27  1  0
 36 39  1  0
 36 40  1  0
 36 41  1  0
 35 36  1  0
 35 37  1  0
 35 38  1  0
 35 42  1  0
  6 42  1  0
 59 60  2  0
 58 59  1  0
 57 58  1  0
 55 56  2  0
 54 55  1  0
 53 54  2  0
 51 52  2  0
 50 51  1  0
 49 50  2  0
 48 49  1  0
 47 48  1  0
 47 57  1  0
 46 47  1  0
 46 56  1  0
 45 46  2  0
 45 53  1  0
 44 45  1  0
 44 48  2  0
 44 52  1  0
 43 59  1  0
 26 43  1  0
  2  1  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  6  7  1  0
  8  9  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 11 16  1  0
 16 17  2  0
 10 13  1  0
 14 18  2  0
  8 10  1  0
  9  6  1  0
 10  7  1  0
  9 19  1  0
 19  2  1  0
  5 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
  1 24  1  0
 24 25  1  0
 25 26  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  8  27  28  29  30  31  32  33  34
M  SBL   1  1   8
M  SMT   1 OTBDMS
M  SBV   1   8    0.0000    0.7534
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  8  35  36  37  38  39  40  41  42
M  SBL   2  1  16
M  SMT   2 TBDMS^O
M  SBV   2  16    0.0000    0.7534
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3 15  43  44  45  46  47  48  49  50  51  52  53  54  55  56  57
M  SAL   3  3  58  59  60
M  SBL   3  1  37
M  SMT   3 ^NHFmoc
M  SBV   3  37    0.7145    0.4125
M  END
>  <MOL_ID>
molbank-2020-M1122-s002-mod

>  <DOI>
10.3390/M1122

$$$$

File : molbank-2020-M1121-s002.mol

 30 33  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.5000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  1  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  7 14  1  0  0  0  0
  7 10  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
  9 19  1  0  0  0  0
  9 15  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
  8 24  1  0  0  0  0
  8 20  2  0  0  0  0
  4 25  1  0  0  0  0
  6 26  1  0  0  0  0
  2 27  1  0  0  0  0
 12 28  1  0  0  0  0
 17 29  1  0  0  0  0
 22 30  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2020-M1121-s002

>  <DOI>
10.3390/M1121

$$$$

File : molbank-2020-M1121-s002-mod.mol

 30 33  0  0  0  0  0  0  0  0999 V2000
   -0.6326    8.4291   -1.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6137    7.0371   -1.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0840    6.3430    0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4216    7.0407    1.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4067    8.4326    1.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1225    9.1268    0.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0639    4.8590    0.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9510    9.1765    2.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1969    9.1691   -2.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1507    4.1765    0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1639    2.7965    0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0263    2.0907    0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2354    2.7638    0.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2595    4.1436    0.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5778    9.0965   -3.4441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1095    9.7824   -4.5172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2493   10.5501   -4.3545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8647   10.6302   -3.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3443    9.9436   -2.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0804    9.9787    2.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5794   10.6725    3.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9666   10.5639    4.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8480    9.7641    4.6220 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3377    9.0706    3.5435 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9894    6.2891    2.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1429   10.6336    0.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1663    6.2818   -2.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 I   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0454   11.5954   -5.9863 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.7353   11.6134    6.1090 I   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  1  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  7 14  1  0  0  0  0
  7 10  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
  9 19  1  0  0  0  0
  9 15  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
  8 24  1  0  0  0  0
  8 20  2  0  0  0  0
  4 25  1  0  0  0  0
  6 26  1  0  0  0  0
  2 27  1  0  0  0  0
 12 28  1  0  0  0  0
 17 29  1  0  0  0  0
 22 30  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2020-M1121-s002-mod

>  <DOI>
10.3390/M1121

$$$$

File : molbank-2020-M1120-s001.mol

 43 44  0  0  0  0  0  0  0  0999 V2000
   -1.3931   -0.0878   -0.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9056   -0.2407   -0.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5936   -1.5714   -0.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6917    0.8557    0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2457    1.8411    0.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1457    0.9075    0.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6507    0.0045    0.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8389    1.9993   -0.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3367    2.9182   -0.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3285    2.0879   -0.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1780    0.8426   -0.6227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8187    3.2190   -0.2424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7274    1.1350    0.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6751    1.2229    0.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4678    0.0909   -0.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8413   -1.1287   -0.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5603   -1.2051   -0.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2644   -2.6990    0.3873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8270   -3.9493    0.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7960   -4.0872   -0.8940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1796   -2.9645   -1.6207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5529   -1.7329   -1.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8152    0.3073   -0.0346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2629   -5.3590   -1.0745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3970   -5.5139   -1.9195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2748   -5.0340   -1.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2097   -5.1372   -2.9303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6051   -6.5847   -2.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6536   -0.8349   -0.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5276   -1.5119    0.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4758   -1.3548   -1.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6922   -0.4907   -0.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9928    0.5420    0.4266 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9938    1.0069   -1.7039 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4635   -0.2879   -0.8817 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2606    2.0685    0.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1485    2.1913    0.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4027   -2.0478   -0.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9731   -2.1862   -0.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5321   -2.6296    1.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5044   -4.8247    0.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9457   -3.0081   -2.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8422   -0.8891   -2.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 13  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3 18  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 13 14  1  0  0  0  0
 13 36  1  0  0  0  0
 14 15  2  0  0  0  0
 14 37  1  0  0  0  0
 15 16  1  0  0  0  0
 15 23  1  0  0  0  0
 16 17  2  0  0  0  0
 16 38  1  0  0  0  0
 17  1  1  0  0  0  0
 17 39  1  0  0  0  0
 18 19  1  0  0  0  0
 18 40  1  0  0  0  0
 19 20  2  0  0  0  0
 19 41  1  0  0  0  0
 20 21  1  0  0  0  0
 20 24  1  0  0  0  0
 21 22  2  0  0  0  0
 21 42  1  0  0  0  0
 22  3  1  0  0  0  0
 22 43  1  0  0  0  0
 23 29  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2020-M1120-s001

>  <DOI>
10.3390/M1120

$$$$

File : molbank-2020-M1120-s001-mod.mol

 43 44  0  0  0  0  0  0  0  0999 V2000
    1.2507    2.1327    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0167    1.3778    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3041    2.0980    0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9446   -0.5313   -0.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1993   -0.7197    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1418   -0.1924    0.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1806   -2.0984    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2381   -2.6256   -0.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3816   -2.8138    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3612   -4.3206    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4430   -2.2201    0.0230 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1044    2.0582   -1.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2861    2.7649   -1.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6311    3.5516   -0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7856    3.6287    1.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5993    2.9296    1.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1606    1.9881    1.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3611    2.6625    1.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7221    3.4516    0.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8739    3.5637   -1.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6691    2.8971   -1.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7973    4.2463   -0.0214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9069    4.1143    0.0481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2156    4.9073   -1.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2429    4.2709   -1.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1875    5.3814   -0.9633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4519    5.6744   -1.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0902    5.0348    1.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1390    4.3898    2.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0482    5.5366    0.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3066    5.7795    1.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6737   -4.8049    0.0113 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7064   -4.7718   -1.1496 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6846   -4.7841    1.1348 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8370    1.4476   -1.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9459    2.7083   -1.9601 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0576    4.2411    1.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9411    2.9933    1.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8807    1.3756    1.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0230    2.5785    1.9741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1585    4.1778   -1.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0089    2.9881   -1.9182 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 13  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3 18  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 13 14  1  0  0  0  0
 13 36  1  0  0  0  0
 14 15  2  0  0  0  0
 14 37  1  0  0  0  0
 15 16  1  0  0  0  0
 15 23  1  0  0  0  0
 16 17  2  0  0  0  0
 16 38  1  0  0  0  0
 17  1  1  0  0  0  0
 17 39  1  0  0  0  0
 18 19  1  0  0  0  0
 18 40  1  0  0  0  0
 19 20  2  0  0  0  0
 19 41  1  0  0  0  0
 20 21  1  0  0  0  0
 20 24  1  0  0  0  0
 21 22  2  0  0  0  0
 21 42  1  0  0  0  0
 22  3  1  0  0  0  0
 22 43  1  0  0  0  0
 23 29  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2020-M1120-s001-mod

>  <DOI>
10.3390/M1120

$$$$

File : molbank-2020-M1119-s007.mol

 61 66  0  0  1  0  0  0  0  0999 V2000
    3.4227    2.0753    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4227    1.2503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7085    0.8364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9928    1.2503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9928    2.0753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7085    2.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7232    1.6628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2086    2.3304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7085    3.3128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1398    0.8364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2086    0.9952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6002   -0.8715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7874   -0.8715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2086   -0.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0921    0.0264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0302   -0.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6002   -1.7222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0302    0.2742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7459    0.6881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8542    1.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5688    0.8366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8542    2.0740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2832    1.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5689    0.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1018    1.6627    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5709    0.6881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5709    1.5131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3959    0.6881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5709   -0.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2853   -0.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2853   -1.3744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5709   -1.7869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8564   -1.3744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8564   -0.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8564    1.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8564    2.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5709    3.1631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2853    2.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2853    1.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8084    1.4026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6334    1.4026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0459    0.6881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6334   -0.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8084   -0.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2419   -2.3379    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.2419   -3.1629    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0857   -1.7637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9563   -3.5754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4726   -3.5754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6708   -3.1629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9563   -4.4004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1871   -3.1629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4726   -4.4004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8002   -2.1762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5146   -1.7637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5709    3.9881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2850    4.4004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8709    0.6881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2832   -0.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2291   -2.1762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9432   -2.5885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 56 57  1  0
 37 56  1  0
 58 59  1  0
 42 58  1  0
 60 61  3  0
 55 60  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  1  0
  7  8  2  0
  5  8  1  0
  6  9  2  0
  2 10  1  0
 12 13  1  1
 14 13  1  1
 14 15  1  0
 15 16  1  0
 16 12  1  1
 12 17  1  0
 16 18  1  0
 11 14  1  0
 18 19  1  0
  4 11  1  0
  7 11  1  0
 10 20  1  0
 20 21  1  0
 20 22  2  0
 21 23  1  0
 21 24  1  0
  7 25  1  0
 19 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 29  1  0
 27 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 27  1  0
 28 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 28  1  0
 17 45  1  0
 45 46  1  0
 45 47  1  0
 46 48  1  0
 46 49  1  0
 48 50  1  0
 48 51  1  0
 49 52  1  0
 49 53  1  0
 47 54  1  0
 54 55  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  56  57
M  SBL   1  1   2
M  SMT   1 OMe
M  SBV   1   2    0.0000   -0.8250
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  58  59
M  SBL   2  1   4
M  SMT   2 OMe
M  SBV   2   4    0.8250    0.0000
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  2  60  61
M  SBL   3  1   6
M  SMT   3 CN
M  SBV   3   6   -0.7145    0.4125
M  END
>  <MOL_ID>
molbank-2020-M1119-s007

>  <DOI>
10.3390/M1119

$$$$

File : molbank-2020-M1119-s007-mod.mol

 61 66  0  0  1  0  0  0  0  0999 V2000
    5.2645    0.8320    3.7009 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9145    0.9688    3.8246 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0906   -0.0216    3.5730 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5449   -1.2151    3.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9208   -1.4193    3.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7977   -0.3452    3.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9355   -3.2830    2.5107 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0975   -2.7017    2.6203 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0045   -0.4781    3.1925 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3988    2.1821    4.2305 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9461   -2.4026    2.8418 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0775   -3.9192    1.4723 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9806   -2.7959    1.3959 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5071   -2.6771    2.8434 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2418   -3.9656    3.4394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0652   -4.3462    2.9568 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2937   -5.0146    0.6331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2577   -5.8593    3.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1829   -6.2408    4.4525 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0664    2.3389    4.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031    3.6644    4.8028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3210    1.4133    4.1185 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9081    4.7505    3.8042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0229    3.5742    4.8670 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7401   -4.5634    2.1268 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1684   -7.6541    4.6636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3357   -8.2812    3.9460 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1179   -8.2287    4.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2719   -7.9427    6.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1339   -6.9941    7.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0385   -7.2587    8.4125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4621   -8.4721    8.8459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8683   -9.4205    7.9260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7779   -9.1539    6.5726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5610   -7.6407    3.9300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6326   -8.2135    3.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4786   -9.4325    2.6286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2482  -10.0731    2.6461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1782   -9.4934    3.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0992   -7.3864    3.6391 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2791   -7.9107    3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4790   -9.2835    3.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4929  -10.1265    3.6373 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3170   -9.5969    4.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6196   -5.5331   -0.5872 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0378   -5.9786    0.2018 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0431   -6.9628   -0.9174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8830   -4.8068    0.4672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7712   -6.9935   -0.5664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7481   -4.5135   -0.7601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7843   -5.0901    1.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1811   -7.1472    0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8610   -6.5585   -2.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4261   -7.8150   -1.9641 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2987   -9.1604   -1.8899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5315   -9.9982    1.9818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3001  -11.2541    1.3405 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6388   -9.8017    2.6628 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7756  -11.2239    2.6918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1846  -10.0383   -2.9681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5575  -10.7157   -3.8002 N   0  0  0  0  0  0  0  0  0  0  0  0
 56 57  1  0
 37 56  1  0
 58 59  1  0
 42 58  1  0
 60 61  3  0
 55 60  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  1  0
  7  8  2  0
  5  8  1  0
  6  9  2  0
  2 10  1  0
 12 13  1  0
 14 13  1  0
 14 15  1  0
 15 16  1  0
 16 12  1  0
 12 17  1  0
 16 18  1  0
 11 14  1  0
 18 19  1  0
  4 11  1  0
  7 11  1  0
 10 20  1  0
 20 21  1  0
 20 22  2  0
 21 23  1  0
 21 24  1  0
  7 25  1  0
 19 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 29  1  0
 27 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 27  1  0
 28 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 28  1  0
 17 45  1  0
 45 46  1  0
 45 47  1  0
 46 48  1  0
 46 49  1  0
 48 50  1  0
 48 51  1  0
 49 52  1  0
 49 53  1  0
 47 54  1  0
 54 55  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  56  57
M  SBL   1  1   2
M  SMT   1 OMe
M  SBV   1   2    0.0000   -0.8250
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  58  59
M  SBL   2  1   4
M  SMT   2 OMe
M  SBV   2   4    0.8250    0.0000
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  2  60  61
M  SBL   3  1   6
M  SMT   3 CN
M  SBV   3   6   -0.7145    0.4125
M  END
>  <MOL_ID>
molbank-2020-M1119-s007-mod

>  <DOI>
10.3390/M1119

$$$$

File : molbank-2020-M1119-s006.mol

 48 53  0  0  1  0  0  0  0  0999 V2000
    3.4227    0.7686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4227   -0.0564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7085   -0.4703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9928   -0.0564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9928    0.7686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7085    1.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7232    0.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2086    1.0236    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7085    2.0060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1398   -0.4703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2086   -0.3115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6002   -2.1782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7874   -2.1782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2086   -1.6943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0921   -1.2804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0302   -1.6943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6002   -3.0289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0302   -1.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7459   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8542   -0.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5688   -0.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8542    0.7672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2832   -0.0576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5689   -1.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1018    0.3560    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5709   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5709    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3959   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5709   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2853   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2853   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5709   -3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8564   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8564   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8564    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8564    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5709    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2853    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2853    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8084    0.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6334    0.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0459   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6334   -1.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8084   -1.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5709    2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2850    3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8709   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2832   -1.3328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 45 46  1  0
 37 45  1  0
 47 48  1  0
 42 47  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  1  0
  7  8  2  0
  5  8  1  0
  6  9  2  0
  2 10  1  0
 12 13  1  1
 14 13  1  1
 14 15  1  0
 15 16  1  0
 16 12  1  1
 12 17  1  0
 16 18  1  0
 11 14  1  0
 18 19  1  0
  4 11  1  0
  7 11  1  0
 10 20  1  0
 20 21  1  0
 20 22  2  0
 21 23  1  0
 21 24  1  0
  7 25  1  0
 19 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 29  1  0
 27 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 27  1  0
 28 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 28  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  45  46
M  SBL   1  1   2
M  SMT   1 OMe
M  SBV   1   2    0.0000   -0.8250
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  47  48
M  SBL   2  1   4
M  SMT   2 OMe
M  SBV   2   4    0.8250    0.0000
M  END
>  <MOL_ID>
molbank-2020-M1119-s006

>  <DOI>
10.3390/M1119

$$$$

File : molbank-2020-M1119-s006-mod.mol

 48 53  0  0  1  0  0  0  0  0999 V2000
   -6.4472   -8.3895   -0.1554 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8364   -8.0124    1.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9808   -7.0178    1.0440 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6686   -6.3270   -0.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2620   -6.6652   -1.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1827   -7.7385   -1.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9351   -4.9887   -1.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7720   -5.8144   -2.2159 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7244   -8.0680   -2.3514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1256   -8.6957    2.1655 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8349   -5.2712   -0.3202 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7976   -3.6306    0.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5194   -4.9699    0.4569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9945   -4.5696    0.6533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0837   -3.1504    0.4432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7892   -2.5951    0.7601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6281   -3.4323   -1.2340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6081   -1.2328    0.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5243   -0.2953    0.6567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5324   -8.3390    3.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8484   -9.0854    4.5924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7445   -7.4174    3.3402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4743  -10.5594    4.4244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0476   -8.4846    5.7495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2657   -4.0040   -2.2902 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5206    0.9826    0.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0370    0.8407   -1.3915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1145    1.5239   -0.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4062    1.9307    0.7837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7515    1.6487    2.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5592    2.5213    2.7973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0264    3.6729    2.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6851    3.9524    0.8819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8770    3.0801    0.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8500   -0.2270   -1.7243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3247   -0.3593   -3.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9851    0.5803   -3.9774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1692    1.6507   -3.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7017    1.7816   -2.3476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2104    1.0409   -0.9434 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0791    1.5355   -0.9754 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4666    2.5176   -0.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5575    3.0005    0.8547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7324    2.5067    0.8788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4504    0.4521   -5.2477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0602    1.4567   -6.1861 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7347    3.0055   -0.1045 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0634    4.0152    0.8517 C   0  0  0  0  0  0  0  0  0  0  0  0
 45 46  1  0
 37 45  1  0
 47 48  1  0
 42 47  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  1  0
  7  8  2  0
  5  8  1  0
  6  9  2  0
  2 10  1  0
 12 13  1  0
 14 13  1  0
 14 15  1  0
 15 16  1  0
 16 12  1  0
 12 17  1  0
 16 18  1  0
 11 14  1  0
 18 19  1  0
  4 11  1  0
  7 11  1  0
 10 20  1  0
 20 21  1  0
 20 22  2  0
 21 23  1  0
 21 24  1  0
  7 25  1  0
 19 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 29  1  0
 27 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 27  1  0
 28 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 28  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  45  46
M  SBL   1  1   2
M  SMT   1 OMe
M  SBV   1   2    0.0000   -0.8250
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  47  48
M  SBL   2  1   4
M  SMT   2 OMe
M  SBV   2   4    0.8250    0.0000
M  END
>  <MOL_ID>
molbank-2020-M1119-s006-mod

>  <DOI>
10.3390/M1119

$$$$

File : molbank-2020-M1119-s005.mol

 37 39  0  0  1  0  0  0  0  0999 V2000
    2.3838    2.1776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3838    1.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6696    0.9386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9539    1.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9539    2.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6696    2.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3157    1.7650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1698    2.4326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6696    3.4150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1009    0.9386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1698    1.0975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6391   -0.6831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2515   -0.6831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1698   -0.1992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9468    0.2148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0691   -0.1992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6391   -1.5338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0691    0.4626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7848    0.8765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6098    0.8765    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -3.6098    1.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4348    0.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6098    0.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4348    1.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2598    0.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4348    0.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2225   -2.1172    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6350   -1.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8100   -2.8316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8058   -2.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2183   -1.9861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5203   -3.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3933   -3.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8312    1.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5456    0.8740    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5456    0.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2598    1.2863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 35 36  1  0
 35 37  1  0
 34 35  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  1  0
  7  8  2  0
  5  8  1  0
  6  9  2  0
  2 10  1  0
 12 13  1  1
 14 13  1  1
 14 15  1  0
 15 16  1  0
 16 12  1  1
 12 17  1  0
 16 18  1  0
 11 14  1  0
 18 19  1  0
  4 11  1  0
  7 11  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 22 24  1  0
 22 25  1  0
 22 26  1  0
 17 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
 10 34  2  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  35  36  37
M  SBL   1  1   3
M  SMT   1 NMe2
M  SBV   1   3   -0.7145    0.4125
M  END
>  <MOL_ID>
molbank-2020-M1119-s005

>  <DOI>
10.3390/M1119

$$$$

File : molbank-2020-M1119-s005-mod.mol

 37 39  0  0  1  0  0  0  0  0999 V2000
   -1.6027    8.5143   -8.2454 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556    7.3714   -8.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1462    6.3999   -7.3810 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1837    6.4928   -6.4588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3818    7.6396   -6.4036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6171    8.6785   -7.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2930    6.3072   -4.8329 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5023    7.4633   -5.3923 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0611    9.6915   -7.3254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3391    7.2347   -9.1628 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7418    5.6722   -5.4555 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4705    2.0542   -5.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6305    3.2648   -6.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2779    4.3516   -5.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9173    3.9908   -3.7646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0401    2.5529   -3.7101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9084    1.7054   -4.9186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2218    1.9921   -2.5453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8120    2.3990   -1.3091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0232    1.8587    0.0123 Si  0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8952    2.4595    1.5450 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7246    2.5036   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1552    1.9527    2.7846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9159    3.9894    1.5535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3306    1.9300    1.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3967    0.5192   -5.9259 Si  0  0  0  0  0  0  0  0  0  0  0  0
    0.4040   -1.0226   -5.5970 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1401    1.0584   -7.6907 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2037    0.1670   -5.6407 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4145   -0.2757   -4.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6618   -0.9457   -6.5857 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0190    1.4333   -5.9109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0694    6.1488   -9.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0600    6.0111  -10.1028 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3096    7.0783  -11.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8776    4.7956  -10.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
 35 36  1  0
 35 37  1  0
 34 35  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  1  0
  7  8  2  0
  5  8  1  0
  6  9  2  0
  2 10  1  0
 12 13  1  0
 14 13  1  0
 14 15  1  0
 15 16  1  0
 16 12  1  0
 12 17  1  0
 16 18  1  0
 11 14  1  0
 18 19  1  0
  4 11  1  0
  7 11  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 22 24  1  0
 22 25  1  0
 22 26  1  0
 17 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
 10 34  2  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  35  36  37
M  SBL   1  1   3
M  SMT   1 NMe2
M  SBV   1   3   -0.7145    0.4125
M  END
>  <MOL_ID>
molbank-2020-M1119-s005-mod

>  <DOI>
10.3390/M1119

$$$$

File : molbank-2020-M1119-s004.mol

 39 41  0  0  1  0  0  0  0  0999 V2000
    2.3915    2.1776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3915    1.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6773    0.9386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9616    1.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9616    2.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6773    2.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3079    1.7650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1775    2.4326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6773    3.4150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1087    0.9386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1775    1.0975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6314   -0.6831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2437   -0.6831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1775   -0.1992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9390    0.2148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0613   -0.1992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6314   -1.5338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0613    0.4626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7770    0.8765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8231    1.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5376    0.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8231    2.1762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    1.3514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5377    0.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6020    0.8765    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -3.6020    1.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4270    0.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6020    0.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4270    1.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2520    0.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4270    0.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2147   -2.1172    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6272   -1.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8022   -2.8316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7981   -2.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2106   -1.9861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5126   -3.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3856   -3.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1329    1.7650    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  1  0
  7  8  2  0
  5  8  1  0
  6  9  2  0
  2 10  1  0
 12 13  1  1
 14 13  1  1
 14 15  1  0
 15 16  1  0
 16 12  1  1
 12 17  1  0
 16 18  1  0
 11 14  1  0
 18 19  1  0
  4 11  1  0
  7 11  1  0
 10 20  1  0
 20 21  1  0
 20 22  2  0
 21 23  1  0
 21 24  1  0
 19 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 27 29  1  0
 27 30  1  0
 27 31  1  0
 17 32  1  0
 32 33  1  0
 32 34  1  0
 32 35  1  0
 35 36  1  0
 35 37  1  0
 35 38  1  0
  7 39  1  0
M  END
>  <MOL_ID>
molbank-2020-M1119-s004

>  <DOI>
10.3390/M1119

$$$$

File : molbank-2020-M1119-s004-mod.mol

 39 41  0  0  1  0  0  0  0  0999 V2000
   -3.5535    1.8454    0.0289 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3757    1.1604    0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3360   -0.1516    0.0069 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4599   -0.8782    0.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7012   -0.2340    0.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7298    1.1800    0.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0849   -2.3701    0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6560   -1.1980    0.0211 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7892    1.7837    0.0379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1906    1.8663    0.0178 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7279   -2.2221    0.0072 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4811   -5.4998    1.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7036   -4.0119    1.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7386   -3.3027   -0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1264   -4.3309   -0.9396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4080   -5.5135   -0.5257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5793   -6.2920    1.4737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0846   -6.7689   -1.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9686   -6.7833   -2.5040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0144    1.2084    0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2803    1.9795    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4566    1.0012   -0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3375    2.8669   -1.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6564   -8.0815   -3.2125 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8476   -9.6357   -2.5793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4324   -7.9727   -5.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4747   -8.1188   -2.8086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9391   -7.9420   -5.3905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0776   -9.1904   -5.7234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0966   -6.6962   -5.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3406   -6.9785    2.9338 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -1.8511   -8.0950    2.8590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0562   -5.6481    4.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8419   -7.9766    3.4036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0755   -9.0692    2.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6179   -8.6207    4.7733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0651   -7.0597    3.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7378   -3.5528    0.0080 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  1  0
  7  8  2  0
  5  8  1  0
  6  9  2  0
  2 10  1  0
 12 13  1  0
 14 13  1  0
 14 15  1  0
 15 16  1  0
 16 12  1  0
 12 17  1  0
 16 18  1  0
 11 14  1  0
 18 19  1  0
  4 11  1  0
  7 11  1  0
 10 20  1  0
 20 21  1  0
 20 22  2  0
 21 23  1  0
 21 24  1  0
 19 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 27 29  1  0
 27 30  1  0
 27 31  1  0
 17 32  1  0
 32 33  1  0
 32 34  1  0
 32 35  1  0
 35 36  1  0
 35 37  1  0
 35 38  1  0
  7 39  1  0
M  END
>  <MOL_ID>
molbank-2020-M1119-s004-mod

>  <DOI>
10.3390/M1119

$$$$

File : molbank-2020-M1119-s003.mol

 38 40  0  0  1  0  0  0  0  0999 V2000
    2.3915    2.1776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3915    1.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6773    0.9386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9616    1.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9616    2.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6773    2.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3079    1.7650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1775    2.4326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6773    3.4150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1087    0.9386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1775    1.0975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6314   -0.6831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2437   -0.6831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1775   -0.1992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9390    0.2148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0613   -0.1992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6314   -1.5338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0613    0.4626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7770    0.8765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8231    1.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5376    0.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8231    2.1762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    1.3514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5377    0.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6020    0.8765    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -3.6020    1.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4270    0.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6020    0.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4270    1.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2520    0.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4270    0.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2147   -2.1172    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6272   -1.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8022   -2.8316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7981   -2.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2106   -1.9861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5126   -3.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3856   -3.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  1  0
  7  8  2  0
  5  8  1  0
  6  9  2  0
  2 10  1  0
 12 13  1  1
 14 13  1  1
 14 15  1  0
 15 16  1  0
 16 12  1  1
 12 17  1  0
 16 18  1  0
 11 14  1  0
 18 19  1  0
  4 11  1  0
  7 11  1  0
 10 20  1  0
 20 21  1  0
 20 22  2  0
 21 23  1  0
 21 24  1  0
 19 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 27 29  1  0
 27 30  1  0
 27 31  1  0
 17 32  1  0
 32 33  1  0
 32 34  1  0
 32 35  1  0
 35 36  1  0
 35 37  1  0
 35 38  1  0
M  END
>  <MOL_ID>
molbank-2020-M1119-s003

>  <DOI>
10.3390/M1119

$$$$

File : molbank-2020-M1119-s003-mod.mol

 38 40  0  0  1  0  0  0  0  0999 V2000
   -0.7702    5.4936    0.0386 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5921    5.4820    0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2771    4.3622    0.0129 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6613    3.1739    0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7369    3.1181    0.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4627    4.3330    0.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0126    1.0758    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0873    1.8094    0.0165 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6818    4.3326    0.0518 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2716    6.6821    0.0247 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0929    1.8753    0.0017 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9490    0.0853    1.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0390    1.3359    1.4264 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4872    1.4259   -0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5759    0.0800   -0.5301 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8406   -0.4282   -0.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4724   -0.9019    2.3172 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8449   -1.9579   -0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7884   -2.4092   -1.4357 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6193    6.6934    0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3617    8.0049    0.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2343    5.6485    0.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9973    8.7977    1.2682 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8682    7.7380   -0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7874   -4.0324   -1.5947 Si  0  0  0  0  0  0  0  0  0  0  0  0
    5.3446   -4.7305   -0.8473 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7113   -4.4794   -3.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3052   -4.7415   -0.7167 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9286   -3.8970   -4.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7104   -6.0021   -3.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4325   -3.9061   -4.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1952   -0.8541    3.7785 Si  0  0  0  0  0  0  0  0  0  0  0  0
    6.0262   -1.1312    3.5750 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9025    0.8106    4.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4827   -2.1870    4.8677 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7231   -3.5541    4.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1607   -2.1421    6.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9790   -1.9593    5.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  1  0
  7  8  2  0
  5  8  1  0
  6  9  2  0
  2 10  1  0
 12 13  1  0
 14 13  1  0
 14 15  1  0
 15 16  1  0
 16 12  1  0
 12 17  1  0
 16 18  1  0
 11 14  1  0
 18 19  1  0
  4 11  1  0
  7 11  1  0
 10 20  1  0
 20 21  1  0
 20 22  2  0
 21 23  1  0
 21 24  1  0
 19 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 27 29  1  0
 27 30  1  0
 27 31  1  0
 17 32  1  0
 32 33  1  0
 32 34  1  0
 32 35  1  0
 35 36  1  0
 35 37  1  0
 35 38  1  0
M  END
>  <MOL_ID>
molbank-2020-M1119-s003-mod

>  <DOI>
10.3390/M1119

$$$$

File : molbank-2020-M1119-s002.mol

 25 27  0  0  1  0  0  0  0  0999 V2000
    1.1540    1.2370    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1540    0.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4398   -0.0020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2759    0.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2759    1.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4398    1.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5454    0.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0600    1.4920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4398    2.4744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8712   -0.0020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0600    0.1569    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8689   -1.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4812   -1.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0600   -1.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1765   -0.7258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2988   -1.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8689   -2.4744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2988   -0.4780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0145   -0.0641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5856    0.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001   -0.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5856    1.2356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3002   -0.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3704    0.8244    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  1  0
  7  8  2  0
  5  8  1  0
  6  9  2  0
  2 10  1  0
 12 13  1  1
 14 13  1  1
 14 15  1  0
 15 16  1  0
 16 12  1  1
 12 17  1  0
 16 18  1  0
 11 14  1  0
 18 19  1  0
  4 11  1  0
  7 11  1  0
 10 20  1  0
 20 21  1  0
 20 22  2  0
 21 23  1  0
 21 24  1  0
  7 25  1  0
M  END
>  <MOL_ID>
molbank-2020-M1119-s002

>  <DOI>
10.3390/M1119

$$$$

File : molbank-2020-M1119-s002-mod.mol

 25 27  0  0  1  0  0  0  0  0999 V2000
   -3.5535    1.8454    0.0289 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3757    1.1604    0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3360   -0.1516    0.0069 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4599   -0.8782    0.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7012   -0.2340    0.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7298    1.1800    0.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0849   -2.3701    0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6560   -1.1980    0.0211 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7892    1.7837    0.0379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1906    1.8663    0.0178 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7279   -2.2221    0.0072 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4811   -5.4998    1.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7036   -4.0119    1.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7386   -3.3027   -0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1264   -4.3309   -0.9396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4080   -5.5135   -0.5257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5793   -6.2920    1.4737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0846   -6.7689   -1.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9686   -6.7833   -2.5040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0144    1.2084    0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2803    1.9795    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4566    1.0012   -0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3375    2.8669   -1.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7378   -3.5528    0.0080 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  1  0
  7  8  2  0
  5  8  1  0
  6  9  2  0
  2 10  1  0
 12 13  1  0
 14 13  1  0
 14 15  1  0
 15 16  1  0
 16 12  1  0
 12 17  1  0
 16 18  1  0
 11 14  1  0
 18 19  1  0
  4 11  1  0
  7 11  1  0
 10 20  1  0
 20 21  1  0
 20 22  2  0
 21 23  1  0
 21 24  1  0
  7 25  1  0
M  END
>  <MOL_ID>
molbank-2020-M1119-s002-mod

>  <DOI>
10.3390/M1119

$$$$

File : molbank-2020-M1118-s002.mol

 23 27  0  0  0  0  0  0  0  0999 V2000
   -0.7145    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4991    0.4612    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9840   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4991   -0.8737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4991   -0.8737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9840   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4991    0.4612    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.4438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8045   -0.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1401   -1.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6551   -1.7136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8347   -1.6274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8347   -1.6274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6551   -1.7136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1401   -1.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8045   -0.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.8563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  1  0
  1  7  1  0
  7  8  2  0
  8  9  1  0
  9  2  1  0
  4 10  1  0
 10 11  1  0
 11 12  2  0
 12  5  1  0
  6 13  2  0
  3 14  2  0
  8 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18  9  1  0
 10 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 11  1  0
 13 23  1  0
M  END
>  <MOL_ID>
molbank-2020-M1118-s002

>  <DOI>
10.3390/M1118

$$$$

File : molbank-2020-M1118-s002-mod.mol

 23 27  0  0  0  0  0  0  0  0999 V2000
   -0.6961    3.5605    0.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6902    3.5842    0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4078    4.8628    0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6633    6.1258    0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7232    6.1202    0.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4541    4.8324    0.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0747    2.2730    0.0189 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0184    1.5075    0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0937    2.2757    0.0038 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0391    7.4426    0.0293 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0889    8.1870    0.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1288    7.3993    0.0523 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7552    4.8186    0.0512 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6256    4.8757   -0.0017 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4040   -0.4639   -0.4164 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4495    0.2903    0.4106 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4663    1.7636   -0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4006    7.9835    0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3440    9.4569   -0.4012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2998   10.1873    0.4486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1002    9.6987    0.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2313    3.9735    0.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  1  0
  1  7  1  0
  7  8  2  0
  8  9  1  0
  9  2  1  0
  4 10  1  0
 10 11  1  0
 11 12  2  0
 12  5  1  0
  6 13  2  0
  3 14  2  0
  8 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18  9  1  0
 10 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 11  1  0
 13 23  1  0
M  END
>  <MOL_ID>
molbank-2020-M1118-s002-mod

>  <DOI>
10.3390/M1118

$$$$

File : molbank-2020-M1117-s002.mol

 15 15  0  0  0  0  0  0  0  0999 V2000
    0.6459    0.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4323    0.9381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3915    0.9381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6872    0.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0460   -0.3779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4257   -0.1281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4829   -0.0768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5822   -0.9381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0488    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6919   -0.8748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0695    0.5033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8652    0.2853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8286    0.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4518    0.6837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4518    0.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  1  1  0
  1  6  1  0
  4  7  1  0
  6  8  2  0
  6  9  1  0
  7 10  2  0
  7 11  1  0
 11 12  1  0
  9 13  1  0
 13 14  1  0
 12 15  1  0
M  END
>  <MOL_ID>
molbank-2020-M1117-s002

>  <DOI>
10.3390/M1117

$$$$

File : molbank-2020-M1117-s002-mod.mol

 15 15  0  0  0  0  0  0  0  0999 V2000
   -0.6272   -4.2369   -0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0069   -4.2069   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3961   -2.8684    0.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2477   -2.1030    0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1719   -2.9473   -0.0121 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2097   -5.4475   -0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1906   -0.6324    0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3106   -6.5459   -0.0276 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5533   -5.3381   -0.0394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2187    0.0156    0.0233 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0176    1.4478    0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3152   -6.5741   -0.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8107   -6.2511   -0.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4178    1.9774   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  1  1  0
  1  6  1  0
  4  7  1  0
  6  8  2  0
  6  9  1  0
  7 10  2  0
  7 11  1  0
 11 12  1  0
  9 13  1  0
 13 14  1  0
 12 15  1  0
M  END
>  <MOL_ID>
molbank-2020-M1117-s002-mod

>  <DOI>
10.3390/M1117

$$$$

File : molbank-2020-M1116-s001.mol

 11 12  0  0  0  0  0  0  0  0999 V2000
    1.8694   -0.3166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8682   -1.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5831   -1.5569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5813    0.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2966   -0.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2954   -1.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1284   -1.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1297   -0.3143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1548    0.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3292    0.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0796    0.8166    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  6  2  0  0  0  0
  1  2  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  5  1  0  0  0  0
  5  4  2  0  0  0  0
  1  9  1  0  0  0  0
  4  1  1  0  0  0  0
  9 10  2  0  0  0  0
  5  6  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2020-M1116-s001

>  <DOI>
10.3390/M1116

$$$$

File : molbank-2020-M1116-s001-mod.mol

 11 12  0  0  0  0  0  0  0  0999 V2000
   -1.2017    4.0122    0.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0039    4.7274    0.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0334    6.1064    0.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4170    4.6937    0.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4389    6.0800    0.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2427    6.7785    0.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9977    8.0839    0.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3179    7.3131    0.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1817    2.5346    0.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0236    1.8867    0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 Br  0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  6  2  0  0  0  0
  1  2  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  5  1  0  0  0  0
  5  4  2  0  0  0  0
  1  9  1  0  0  0  0
  4  1  1  0  0  0  0
  9 10  2  0  0  0  0
  5  6  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2020-M1116-s001-mod

>  <DOI>
10.3390/M1116

$$$$

File : molbank-2020-M1114-s001.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C -3.564913 -2.247345 0.000000 0
M  V30 2 C -3.564913 -3.072345 0.000000 0
M  V30 3 C -2.850442 -3.484845 0.000000 0
M  V30 4 C -2.135971 -3.072345 0.000000 0
M  V30 5 C -2.135971 -2.247345 0.000000 0
M  V30 6 C -2.850442 -1.834845 0.000000 0
M  V30 7 C -1.423981 -1.836277 0.000000 0
M  V30 8 C -0.711991 -2.247344 0.000000 0
M  V30 9 C 0.000000 -1.836277 0.000000 0
M  V30 10 C 0.711991 -2.247344 0.000000 0
M  V30 11 C 1.423981 -1.836277 0.000000 0
M  V30 12 C 2.135972 -2.247344 0.000000 0
M  V30 13 C 2.135972 -3.072344 0.000000 0
M  V30 14 C 2.850442 -3.484844 0.000000 0
M  V30 15 C 3.564913 -3.072344 0.000000 0
M  V30 16 C 3.564913 -2.247344 0.000000 0
M  V30 17 C 2.850442 -1.834844 0.000000 0
M  V30 18 N 0.000000 -1.014141 0.000000 0
M  V30 19 O -4.276903 -3.483412 0.000000 0
M  V30 20 O 4.276903 -3.483412 0.000000 0
M  V30 21 N 1.423980 -1.014141 0.000000 0
M  V30 22 C 2.005318 -0.432802 0.000000 0
M  V30 23 C 2.802206 -0.646328 0.000000 0
M  V30 24 C 3.385570 -0.062965 0.000000 0
M  V30 25 C 3.172044 0.733924 0.000000 0
M  V30 26 C 2.375155 0.947449 0.000000 0
M  V30 27 C 1.791792 0.364086 0.000000 0
M  V30 28 C 3.753382 1.315262 0.000000 0
M  V30 29 O 4.276903 -1.836276 0.000000 0
M  V30 30 O -4.276904 -1.836277 0.000000 0
M  V30 31 O 3.540597 2.109384 0.000000 0
M  V30 32 O 4.547504 1.102479 0.000000 0
M  V30 33 C 4.121934 2.690722 0.000000 0
M  V30 34 C 3.909149 3.484845 0.000000 0
M  V30 35 C -4.988895 -2.247345 0.000000 0
M  V30 36 C -4.988894 -3.072344 0.000000 0
M  V30 37 C 4.988895 -3.072344 0.000000 0
M  V30 38 C 4.988895 -2.247343 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 2 3 4
M  V30 4 1 4 5
M  V30 5 2 5 6
M  V30 6 1 6 1
M  V30 7 1 5 7
M  V30 8 2 7 8
M  V30 9 1 8 9
M  V30 10 1 9 10
M  V30 11 1 10 11
M  V30 12 1 11 12
M  V30 13 2 12 13
M  V30 14 1 13 14
M  V30 15 2 14 15
M  V30 16 1 15 16
M  V30 17 2 16 17
M  V30 18 1 17 12
M  V30 19 2 9 18
M  V30 20 1 2 19
M  V30 21 1 15 20
M  V30 22 1 11 21
M  V30 23 1 18 21
M  V30 24 1 21 22
M  V30 25 2 22 23
M  V30 26 1 23 24
M  V30 27 2 24 25
M  V30 28 1 25 26
M  V30 29 2 26 27
M  V30 30 1 27 22
M  V30 31 1 25 28
M  V30 32 1 16 29
M  V30 33 1 1 30
M  V30 34 1 28 31
M  V30 35 2 28 32
M  V30 36 1 31 33
M  V30 37 1 33 34
M  V30 38 1 30 35
M  V30 39 1 19 36
M  V30 40 1 20 37
M  V30 41 1 29 38
M  V30 END BOND
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2020-M1114-s001

>  <DOI>
10.3390/M1114

$$$$

File : molbank-2020-M1113-s001.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 43 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C -4.865509 1.344133 0.000000 0
M  V30 2 C -4.865509 0.519133 0.000000 0
M  V30 3 C -4.151038 0.106633 0.000000 0
M  V30 4 C -3.436567 0.519133 0.000000 0
M  V30 5 C -3.436567 1.344133 0.000000 0
M  V30 6 C -4.151038 1.756633 0.000000 0
M  V30 7 N -2.722097 1.756633 0.000000 0
M  V30 8 C -2.007625 1.344133 0.000000 0
M  V30 9 C -2.007625 0.519133 0.000000 0
M  V30 10 N -2.722097 0.106633 0.000000 0
M  V30 11 C -1.293155 0.106632 0.000000 0
M  V30 12 C -1.293155 -0.718368 0.000000 0
M  V30 13 C -0.578684 -1.130868 0.000000 0
M  V30 14 C 0.135788 -0.718368 0.000000 0
M  V30 15 C 0.135788 0.106632 0.000000 0
M  V30 16 C -0.578684 0.519132 0.000000 0
M  V30 17 C 0.850258 -1.130868 0.000000 0
M  V30 18 C 1.555217 0.106631 0.000000 0
M  V30 19 C 2.984158 -0.718369 0.000000 0
M  V30 20 C 2.984158 0.106631 0.000000 0
M  V30 21 C 2.269687 0.519131 0.000000 0
M  V30 22 N 1.564730 -0.718368 0.000000 0
M  V30 23 C 2.269687 -1.130869 0.000000 0
M  V30 24 C -1.394531 1.896166 0.000000 0
M  V30 25 C -1.730089 2.649842 0.000000 0
M  V30 26 C -2.550570 2.563605 0.000000 0
M  V30 27 N 3.737833 -0.228926 0.000000 0
M  V30 28 C 4.289865 0.384168 0.000000 0
M  V30 29 N 3.877365 1.098639 0.000000 0
M  V30 30 C 3.070394 0.927112 0.000000 0
M  V30 31 O 2.457299 1.479144 0.000000 0
M  V30 32 C 3.909360 -1.035898 0.000000 0
M  V30 33 C 3.296266 -1.587931 0.000000 0
M  V30 34 C 3.467793 -2.394903 0.000000 0
M  V30 35 C 4.252414 -2.649842 0.000000 0
M  V30 36 C 4.865509 -2.097809 0.000000 0
M  V30 37 C 4.693982 -1.290837 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 2 3 4
M  V30 4 1 4 5
M  V30 5 2 5 6
M  V30 6 1 6 1
M  V30 7 1 5 7
M  V30 8 1 7 8
M  V30 9 1 8 9
M  V30 10 1 4 10
M  V30 11 2 10 9
M  V30 12 1 9 11
M  V30 13 2 11 12
M  V30 14 1 12 13
M  V30 15 2 13 14
M  V30 16 1 14 15
M  V30 17 2 15 16
M  V30 18 1 16 11
M  V30 19 1 14 17
M  V30 20 1 19 20
M  V30 21 1 20 21
M  V30 22 1 21 18
M  V30 23 1 17 22
M  V30 24 1 22 18
M  V30 25 1 19 23
M  V30 26 1 22 23
M  V30 27 2 8 24
M  V30 28 1 24 25
M  V30 29 2 25 26
M  V30 30 1 26 7
M  V30 31 1 20 27
M  V30 32 1 27 28
M  V30 33 1 28 29
M  V30 34 1 29 30
M  V30 35 1 30 20
M  V30 36 2 30 31
M  V30 37 1 27 32
M  V30 38 2 32 33
M  V30 39 1 33 34
M  V30 40 2 34 35
M  V30 41 1 35 36
M  V30 42 2 36 37
M  V30 43 1 37 32
M  V30 END BOND
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2020-M1113-s001

>  <DOI>
10.3390/M1113

$$$$

File : molbank-2020-M1112-s002.mol

 38 41  0  0  0  0  0  0  0  0999 V2000
   -2.9913   -1.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9913   -2.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2781   -2.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5650   -2.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5650   -1.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2781   -0.8411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8518   -2.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1386   -2.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1386   -1.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8518   -0.8411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5746   -0.8411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5746   -0.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1386    0.3941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8518   -0.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3578   -1.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8418   -0.4294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3578    0.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7045   -2.4881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5726   -0.4790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5693    0.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6122    1.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4177    1.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0612    1.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4176   -2.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4176   -1.2529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1308   -2.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9688    0.5793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7743    0.7505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3253    0.1385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1308    0.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4973   -1.6554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9051   -1.5965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3811   -0.2103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0288    1.5337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8343    1.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0887    2.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0708   -0.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1726    0.3659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 11 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
  2 18  1  6
  5 19  1  1
 12 20  1  1
 17 21  1  0
 21 22  1  0
 21 23  1  6
 18 24  1  0
 24 25  2  0
 24 26  1  0
 22 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
  9 31  1  1
 11 32  1  6
 10 33  1  6
 28 34  1  6
 34 35  1  0
 35 36  1  0
 29 37  1  0
 17 38  1  6
M  END
>  <MOL_ID>
molbank-2020-M1112-s002

>  <DOI>
10.3390/M1112

$$$$

File : molbank-2020-M1112-s002-mod.mol

 38 41  0  0  0  0  0  0  0  0999 V2000
   -0.4583    0.8754    3.8102 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8800    0.5801    4.4895 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0139    1.2176    3.6810 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9191    0.6998    2.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6029    0.8275    1.5494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4927    0.2182    2.4290 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9940    0.2091    1.7067 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0203   -0.3286    0.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9411    0.3746   -0.5251 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5905    0.1765    0.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8637   -0.2630   -1.9005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7850    0.5095   -2.7060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5596    0.1656   -2.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5616    0.7244   -0.6621 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1006   -0.0869   -2.7881 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5320   -0.2870   -4.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0216    0.0476   -4.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0819   -0.8562    4.5573 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2983    2.3166    1.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0348    2.0151   -2.5975 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6749    1.1686   -5.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0609    0.7422   -6.5401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8280    1.4495   -5.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8041   -1.3220    5.5884 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2526   -0.5551    6.4072 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0554   -2.8017    5.7248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8304    1.9080   -7.5038 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3338    1.5251   -8.8970 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4727    0.3910   -9.4566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7799    0.9771  -10.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1673    1.4371   -0.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5930   -1.3154   -1.8148 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4282   -0.8925    0.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2430    2.7393   -9.8235 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8702    2.3966  -11.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8760    3.6414  -12.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2742   -0.3913  -10.4989 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4265   -0.8402   -4.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 11 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
  2 18  1  0
  5 19  1  0
 12 20  1  0
 17 21  1  0
 21 22  1  0
 21 23  1  0
 18 24  1  0
 24 25  2  0
 24 26  1  0
 22 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
  9 31  1  0
 11 32  1  0
 10 33  1  0
 28 34  1  0
 34 35  1  0
 35 36  1  0
 29 37  1  0
 17 38  1  0
M  END
>  <MOL_ID>
molbank-2020-M1112-s002-mod

>  <DOI>
10.3390/M1112

$$$$

File : molbank-2020-M1111-s002.mol

 38 41  0  0  0  0  0  0  0  0999 V2000
   -1.3744    0.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7869   -0.6729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9938   -0.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1956   -0.6729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2169    0.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5764   -0.1851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5042   -0.2334    0.0000 S   0  3  0  0  0  0  0  0  0  0  0  0
   -1.3744    0.8666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6600    1.2790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0877    0.3498    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.7869   -1.4979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7561   -1.4979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2715   -1.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2715   -2.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0889    1.2790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5735    0.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9167   -0.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6370   -1.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9167   -1.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4763   -1.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7561   -1.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4763   -0.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4006   -0.5453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0859    0.1400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4817   -0.2556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0221   -0.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1670    0.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7713    0.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2308    0.6805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5455   -0.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9938    0.3787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4784    1.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9938    1.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9938    2.0574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4784    2.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9630    2.0574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9630    1.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4784    0.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  1
  3  4  1  1
  5  4  1  1
  5  6  1  0
  6  1  1  0
  5  7  1  0
  1  8  1  0
  8  9  2  0
  7 10  1  4
 13 14  1  0
 12 13  2  0
 11 13  1  0
  2 11  1  0
 15 16  1  0
  8 15  1  0
 21 22  2  0
 20 21  1  0
 19 20  2  0
 18 19  1  0
 17 18  2  0
 17 22  1  0
  7 17  1  0
 28 29  2  0
 27 28  1  0
 26 27  2  0
 25 26  1  0
 24 25  2  0
 24 29  1  0
 24 30  1  0
 23 30  1  0
  4 23  1  0
 36 37  2  0
 35 36  1  0
 34 35  2  0
 33 34  1  0
 32 33  2  0
 32 37  1  0
 32 38  1  0
 31 38  1  0
  3 31  1  0
M  CHG  2   7   1  10  -1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  11  12  13  14
M  SBL   1  1  14
M  SMT   1 OAc
M  SBV   1 14   -7.3689    3.3623
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  15  16
M  SBL   2  1  16
M  SMT   2 OMe
M  SBV   2 16   -8.0834    4.5998
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  6  17  18  19  20  21  22
M  SBL   3  1  23
M  SMT   3 Ph
M  SBV   3 23   -6.9565    3.4728
M  STY  1   4 SUP
M  SLB  1   4   4
M  SAL   4  8  23  24  25  26  27  28  29  30
M  SBL   4  1  32
M  SMT   4 OBn
M  SBV   4 32   -6.7727    4.3150
M  STY  1   5 SUP
M  SLB  1   5   5
M  SAL   5  8  31  32  33  34  35  36  37  38
M  SBL   5  1  41
M  SMT   5 OBn
M  SBV   5 41   -7.3689    5.0123
M  END
>  <MOL_ID>
molbank-2020-M1111-s002

>  <DOI>
10.3390/M1111

$$$$

File : molbank-2020-M1111-s002-mod.mol

 38 41  0  0  0  0  0  0  0  0999 V2000
   -1.5723    9.2653   -1.6422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5598    7.7466   -1.4483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1091    7.2556   -1.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5917    7.6843   -2.7117 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4961    9.2055   -2.8546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8780    9.5979   -2.8461 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2612    9.7155   -4.4182 S   0  3  0  0  0  0  0  0  0  0  0  0
   -2.9967    9.7488   -1.7336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4038   10.2384   -2.7605 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2485    9.2605   -5.4594 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.2643    7.1129   -2.5485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1285    7.2509   -1.3699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5819    6.9101   -2.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3795    6.2574   -3.4916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8132    9.6355   -0.6743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1719   10.1222   -0.8341 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0585   11.4658   -4.4064 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0333   12.2707   -3.8472 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8742   13.6438   -3.8379 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7405   14.2120   -4.3882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2339   13.4071   -4.9482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0728   12.0343   -4.9614 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9657    7.2948   -2.6617 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9789    6.6104   -3.7696 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3121    5.2821   -3.5810 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6362    4.9172   -3.4246 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6271    5.8805   -3.4569 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2939    7.2088   -3.6456 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9703    7.5731   -3.8072 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5354    7.0082   -3.9405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0888    5.8306   -1.3139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0501    3.8402    0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2377    3.1328    0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2190    1.7506    0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0126    1.0758    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1750    1.7832    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1563    3.1654    0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0705    5.3471    0.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  0
  5  6  1  0
  6  1  1  0
  5  7  1  0
  1  8  1  0
  8  9  2  0
  7 10  1  0
 13 14  1  0
 12 13  2  0
 11 13  1  0
  2 11  1  0
 15 16  1  0
  8 15  1  0
 21 22  2  0
 20 21  1  0
 19 20  2  0
 18 19  1  0
 17 18  2  0
 17 22  1  0
  7 17  1  0
 28 29  2  0
 27 28  1  0
 26 27  2  0
 25 26  1  0
 24 25  2  0
 24 29  1  0
 24 30  1  0
 23 30  1  0
  4 23  1  0
 36 37  2  0
 35 36  1  0
 34 35  2  0
 33 34  1  0
 32 33  2  0
 32 37  1  0
 32 38  1  0
 31 38  1  0
  3 31  1  0
M  CHG  2   7   1  10  -1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  11  12  13  14
M  SBL   1  1  14
M  SMT   1 OAc
M  SBV   1 14   -7.3689    3.3623
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  15  16
M  SBL   2  1  16
M  SMT   2 OMe
M  SBV   2 16   -8.0834    4.5998
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  6  17  18  19  20  21  22
M  SBL   3  1  23
M  SMT   3 Ph
M  SBV   3 23   -6.9565    3.4728
M  STY  1   4 SUP
M  SLB  1   4   4
M  SAL   4  8  23  24  25  26  27  28  29  30
M  SBL   4  1  32
M  SMT   4 OBn
M  SBV   4 32   -6.7727    4.3150
M  STY  1   5 SUP
M  SLB  1   5   5
M  SAL   5  8  31  32  33  34  35  36  37  38
M  SBL   5  1  41
M  SMT   5 OBn
M  SBV   5 41   -7.3689    5.0123
M  END
>  <MOL_ID>
molbank-2020-M1111-s002-mod

>  <DOI>
10.3390/M1111

$$$$

File : molbank-2020-M1110-s008.mol

 57 63  0  0  0  0  0  0  0  0999 V2000
   -1.1422   -4.4450    4.4310 Os  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9177   -1.0044    3.3806 P   0  3  0  0  0  0  0  0  0  0  0  0
   -4.0765   -4.0993    6.8560 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0559   -3.0476    7.2242 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7520   -5.5631    1.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4610   -4.8992    0.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2016   -7.0793    2.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4609   -5.2418    1.4488 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1821   -4.3564    0.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8890   -6.8580    2.5925 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5714   -6.2426    3.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4200   -7.6674    4.4562 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1454   -8.4041    5.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7470   -7.9616    4.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4638   -8.8743    5.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1485   -6.0751    3.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9813    0.7652    3.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4830    0.3684    3.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5071    1.9797    5.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7046    1.1163    6.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0591    2.4556    4.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4360    3.1867    5.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7146    1.9948    1.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0581    1.0875   -0.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6491    3.1996    1.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2722    2.4686    0.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9142   -1.7546    3.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9891   -3.3059    3.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9290   -0.9357    5.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1655   -1.3847    6.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9457    0.5882    4.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3598   -1.4571    5.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0060   -1.1292    1.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2446   -1.7305   -0.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4368   -1.6565    1.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0223    0.3889    0.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9165   -0.3925   -1.2876 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0267    3.8457   -4.9323 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1847    4.1683   -5.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1257    3.1152   -4.7023 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6841    5.4438   -5.5947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7808    5.2672   -5.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1634    1.7515   -4.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3418    1.6480   -4.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8868    0.5794   -4.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4492    1.5474   -1.6899 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9495    1.7089   -1.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6811    2.6890   -0.9903 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4750    7.3279   -6.4780 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5403    8.3811   -6.9405 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9725    6.0281   -6.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4368    6.2168   -6.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5961    7.6111   -6.6594 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1302    8.8743   -7.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6783   -0.5497   -0.8323 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4901   -1.6974   -1.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9055   -0.5955    0.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  1  8  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  1 14  1  0
  5  6  1  0
  5  8  1  0
  5 10  1  0
  7 10  1  0
  8  9  1  0
  8 11  1  0
 10 14  1  0
 11 12  1  0
 11 16  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 17 18  1  0
 17 19  1  0
 17 23  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
  2 17  1  0
 27 28  1  0
 27 29  1  0
 27 33  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
  2 27  1  0
 37 55  1  0
 38 39  1  0
 38 41  1  0
 38 43  1  0
 39 40  1  0
 39 51  1  0
 41 42  1  0
 41 49  1  0
 43 44  1  0
 43 45  1  0
 43 46  1  0
 46 47  1  0
 46 48  1  0
 46 55  1  0
 49 50  1  0
 49 53  1  0
 51 52  1  0
 51 53  1  0
 53 54  1  0
 55 56  1  0
 55 57  1  0
  2 37  1  0
M  CHG  1   2   1
M  END
>  <MOL_ID>
molbank-2020-M1110-s008

>  <DOI>
10.3390/M1110

$$$$

File : molbank-2020-M1110-s007.mol

 69 75  0  0  0  0  0  0  0  0999 V2000
   -1.1759   -4.4592    4.4451 Os  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9539   -1.0076    3.3913 P   0  3  0  0  0  0  0  0  0  0  0  0
   -4.1196   -4.1123    6.8778 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0291   -3.0573    7.2472 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7877   -5.5808    1.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4989   -4.9148    0.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3144   -7.1018    2.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8457   -8.0449    3.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9703   -5.7298    2.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6408   -7.6706    0.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4323   -5.2585    1.4534 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1558   -4.3703    0.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9283   -6.8798    2.6007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5463   -6.2625    3.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3913   -7.6918    4.4704 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1189   -8.4309    5.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7826   -7.9869    4.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5017   -8.9026    5.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9686   -5.8271    3.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1440   -4.2791    3.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9312   -6.7128    5.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1959   -6.2138    6.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8491   -8.2395    4.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3974   -6.2836    5.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0208   -6.5243    1.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2976   -5.8727   -0.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4874   -6.0889    1.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9387   -8.0449    0.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0209    0.7676    3.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5274    0.3695    3.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5452    1.9860    5.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7434    1.1198    6.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0925    2.4634    4.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4770    3.1968    5.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7534    2.0012    1.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0979    1.0909   -0.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6908    3.2098    1.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3064    2.4764    0.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9568   -1.7602    3.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0319   -3.3164    3.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9748   -0.9387    5.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2088   -1.3891    6.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9915    0.5901    4.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4101   -1.4618    5.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0520   -1.1327    1.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2882   -1.7360   -0.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4874   -1.6618    1.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0684    0.3901    0.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6439   -0.1265   -1.2917 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0031    3.8579   -4.9480 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1679    4.1815   -5.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1120    3.1251   -4.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6562    5.4611   -5.6125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8134    5.2840   -5.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1371    1.7570   -4.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3729    1.6532   -4.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8627    0.5813   -4.7825 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4237    1.5523   -1.6953 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9288    1.7143   -1.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6532    2.6975   -0.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4496    7.3512   -6.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5120    8.4078   -6.9626 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9582    6.0473   -6.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4272    6.2366   -6.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5775    7.6354   -6.6806 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1132    8.9026   -7.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6504   -0.5515   -0.8349 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4648   -1.7028   -1.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8783   -0.5974    0.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  1 11  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  1 17  1  0
  5  6  1  0
  5 11  1  0
  5 13  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
  7 13  1  0
 11 12  1  0
 11 14  1  0
 13 17  1  0
 14 15  1  0
 14 19  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 19 20  1  0
 19 21  1  0
 19 25  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 29 30  1  0
 29 31  1  0
 29 35  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 35 36  1  0
 35 37  1  0
 35 38  1  0
  2 29  1  0
 39 40  1  0
 39 41  1  0
 39 45  1  0
 41 42  1  0
 41 43  1  0
 41 44  1  0
 45 46  1  0
 45 47  1  0
 45 48  1  0
  2 39  1  0
 49 67  1  0
 50 51  1  0
 50 53  1  0
 50 55  1  0
 51 52  1  0
 51 63  1  0
 53 54  1  0
 53 61  1  0
 55 56  1  0
 55 57  1  0
 55 58  1  0
 58 59  1  0
 58 60  1  0
 58 67  1  0
 61 62  1  0
 61 65  1  0
 63 64  1  0
 63 65  1  0
 65 66  1  0
 67 68  1  0
 67 69  1  0
  2 49  1  0
M  CHG  1   2   1
M  END
>  <MOL_ID>
molbank-2020-M1110-s007

>  <DOI>
10.3390/M1110

$$$$

File : molbank-2020-M1110-s006.mol

 66 72  0  0  0  0  0  0  0  0999 V2000
   -1.1724   -3.7996    4.4088 Os  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9479   -0.3586    3.3582 P   0  3  0  0  0  0  0  0  0  0  0  0
   -4.1070   -3.4538    6.8339 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0259   -2.4019    7.2021 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7823   -4.9177    1.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4913   -4.2537    0.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2981   -6.4340    2.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8276   -7.3741    3.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9518   -5.0663    2.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6234   -7.0010    0.9610 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4310   -4.5963    1.4262 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1522   -3.7110    0.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9194   -6.2127    2.5701 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5415   -5.5972    3.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3901   -7.0221    4.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1153   -7.7590    5.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7772   -7.3164    4.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4941   -8.2293    5.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9564   -5.1633    3.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1313   -3.6200    3.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9160   -6.0462    5.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1830   -5.5488    6.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8342   -7.5683    4.9390 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3777   -5.6183    5.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0054   -5.8582    1.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2844   -5.2087   -0.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4673   -5.4243    1.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9235   -7.3741    0.9423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0117    1.4110    3.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5135    1.0143    3.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5375    2.6258    5.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7350    1.7621    6.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0891    3.1017    4.9390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4663    3.8327    5.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7450    2.6409    1.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0884    1.7333   -0.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6796    3.8457    1.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3025    3.1146    0.9423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9447   -1.1089    3.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0195   -2.6603    3.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9595   -0.2899    5.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1959   -0.7389    6.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9762    1.2342    4.9390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3904   -0.8114    5.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0365   -0.4833    1.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2750   -1.0847   -0.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4673   -1.0108    1.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0528    1.0347    0.9423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3992   -0.1766    7.2021 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3884    3.2160   -4.9173 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5397    3.5375   -5.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4780    2.4877   -4.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0499    4.8091   -5.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4105    4.6331   -5.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5279    1.1281   -4.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9728    1.0249   -4.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2489   -0.0402   -4.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8126    0.9246   -1.6847 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3082    1.0856   -1.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470    2.0627   -0.9872 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8383    6.6876   -6.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0935    7.7376   -6.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3252    5.3918   -5.9878 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7850    5.5800   -6.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9530    6.9698   -6.6390 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4853    8.2293   -7.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  1 11  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  1 17  1  0
  5  6  1  0
  5 11  1  0
  5 13  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
  7 13  1  0
 11 12  1  0
 11 14  1  0
 13 17  1  0
 14 15  1  0
 14 19  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 19 20  1  0
 19 21  1  0
 19 25  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 29 30  1  0
 29 31  1  0
 29 35  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 35 36  1  0
 35 37  1  0
 35 38  1  0
  2 29  1  0
 39 40  1  0
 39 41  1  0
 39 45  1  0
 41 42  1  0
 41 43  1  0
 41 44  1  0
 45 46  1  0
 45 47  1  0
 45 48  1  0
  2 39  1  0
 50 51  1  0
 50 53  1  0
 50 55  1  0
 51 52  1  0
 51 63  1  0
 53 54  1  0
 53 61  1  0
 55 56  1  0
 55 57  1  0
 55 58  1  0
 58 59  1  0
 58 60  1  0
 61 62  1  0
 61 65  1  0
 63 64  1  0
 63 65  1  0
 65 66  1  0
 49 58  1  0
  2 49  1  0
M  CHG  1   2   1
M  END
>  <MOL_ID>
molbank-2020-M1110-s006

>  <DOI>
10.3390/M1110

$$$$

File : molbank-2020-M1110-s005.mol

 63 69  0  0  0  0  0  0  0  0999 V2000
   -1.2753   -4.1928    2.9854 Os  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0502   -0.7546    1.9357 P   0  3  0  0  0  0  0  0  0  0  0  0
   -4.2075   -3.8473    5.4086 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9212   -2.7963    5.7765 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1749   -0.1457    0.1327 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1760    3.6134   -3.4952 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3240    3.9344   -3.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2608    2.8863   -3.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8397    5.2039   -4.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6184    5.0283   -4.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3171    1.5287   -2.6344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1814    1.4258   -2.9724 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    0.3623   -3.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6269    7.0796   -5.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6964    8.1278   -5.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1082    5.7858   -4.5642 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5660    5.9740   -4.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8847   -5.3100   -0.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5931   -4.6466   -1.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3977   -6.8251    0.9168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9268   -7.7645    1.9905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0509   -5.4585    1.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7227   -7.3917   -0.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3268   -4.9889    0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0474   -4.1043   -0.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0208   -6.6040    1.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7382    7.3614   -5.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2696    8.6189   -5.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4364   -5.9890    1.6456 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2859   -7.4128    3.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0106   -8.1490    4.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8796   -7.7068    2.7861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5959   -8.6189    3.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8492   -5.5554    1.7242 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0240   -4.0134    1.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8081   -6.4376    3.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0757   -5.9406    4.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7263   -7.9584    3.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2686   -6.0101    3.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8974   -6.2498   -0.3487 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1770   -5.6008   -1.5242 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3582   -5.8162   -0.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8156   -7.7645   -0.4782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1131    1.0136    1.7242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6137    0.6172    1.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6392    2.2273    3.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8366    1.3644    4.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1921    2.7028    3.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5673    3.4333    3.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8466    2.2424   -0.3487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1897    1.3356   -1.5242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7804    3.4463   -0.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4053    2.7157   -0.4782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0453   -1.5043    1.7242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1201   -3.0544    1.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0593   -0.6860    3.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2963   -1.1346    4.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0760    0.8369    3.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4891   -1.2071    3.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1363   -0.8792   -0.3487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3754   -1.4802   -1.5242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5660   -1.4063   -0.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1526    0.6376   -0.4782 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1 18  1  0
  1 24  1  0
  1 26  1  0
  1 29  1  0
  1 30  1  0
  1 32  1  0
  2  5  1  0
  6  7  1  0
  6  9  1  0
  6 11  1  0
  7  8  1  0
  7 16  1  0
  9 10  1  0
  9 14  1  0
 11 12  1  0
 11 13  1  0
 14 15  1  0
 14 27  1  0
 16 17  1  0
 16 27  1  0
 18 19  1  0
 18 24  1  0
 18 26  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 20 26  1  0
 24 25  1  0
 24 29  1  0
 26 32  1  0
 27 28  1  0
 29 30  1  0
 29 34  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 34 35  1  0
 34 36  1  0
 34 40  1  0
 36 37  1  0
 36 38  1  0
 36 39  1  0
 40 41  1  0
 40 42  1  0
 40 43  1  0
  5 11  1  0
 44 45  1  0
 44 46  1  0
 44 50  1  0
 46 47  1  0
 46 48  1  0
 46 49  1  0
 50 51  1  0
 50 52  1  0
 50 53  1  0
  2 44  1  0
 54 55  1  0
 54 56  1  0
 54 60  1  0
 56 57  1  0
 56 58  1  0
 56 59  1  0
 60 61  1  0
 60 62  1  0
 60 63  1  0
  2 54  1  0
M  CHG  1   2   1
M  END
>  <MOL_ID>
molbank-2020-M1110-s005

>  <DOI>
10.3390/M1110

$$$$

File : molbank-2020-M1110-s004.mol

 71 79  0  0  0  0  0  0  0  0999 V2000
   -0.2056   -4.8008    1.5708 Os  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9805   -1.3633    0.5212 P   0  3  0  0  0  0  0  0  0  0  0  0
   -3.1373   -4.4553    3.9935 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9905   -3.4045    4.3615 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5842   -0.4498   -1.2815 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1576    4.2215   -4.9088 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3052    4.5425   -5.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2418    3.4945   -4.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8214    5.8119   -5.5679 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3635    5.6362   -5.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2985    2.1372   -4.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8005    2.0343   -4.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0183    0.9709   -4.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4825    2.5916    5.7230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6099    2.4947    7.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5828    1.9342   -1.6818 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0759    2.0949   -1.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8185    3.0703   -0.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6085    7.6871   -6.4470 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6783    8.7352   -6.9073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4069   -1.5375   -4.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4327   -1.7072   -5.6466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2633   -1.3497   -3.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5466   -1.4133   -3.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4859   -1.4799   -3.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2257   -1.6041   -3.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2511    4.6729    2.6140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2102    5.9937    1.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3312   -1.0315    0.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3174   -0.8770    1.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2461   -1.0618   -0.9276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5152   -0.8862   -0.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4275    4.5577    4.7768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5063    5.7847    5.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0893    6.3935   -5.9774 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5466    6.5813   -6.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8151   -5.9179   -1.6562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5233   -5.2545   -2.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1379    2.8764    1.4019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0324    2.9946   -0.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3273   -7.4327   -0.4974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8564   -8.3718    0.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9804   -6.0664   -0.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6524   -7.9992   -1.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3961   -5.5969   -1.4088 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1166   -4.7123   -2.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9510   -7.2115   -0.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7195    7.9689   -6.6275 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2509    9.2261   -7.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8157   -0.1529   -0.8282 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6236   -1.2951   -1.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0417   -0.1985    0.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1804    0.8830    2.3317 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5055   -6.5966    0.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3551   -8.0203    1.5961 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0798   -8.7565    2.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8099   -8.3142    1.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5261   -9.2261    2.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3520    0.7498    4.5201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3794   -0.5710    5.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4331   -1.2345   -0.9438 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9179   -6.1633    0.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0927   -4.6214    0.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8766   -7.0449    2.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1444   -6.5481    3.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7948   -8.5657    2.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3370   -6.6178    2.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9659   -6.8572   -1.7627 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2456   -6.2088   -2.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4263   -6.4239   -1.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8841   -8.3718   -1.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1 37  1  0
  1 45  1  0
  1 47  1  0
  1 54  1  0
  1 55  1  0
  1 57  1  0
  2  5  1  0
  2 53  1  0
  2 61  1  0
  5 50  1  0
  6  7  1  0
  6  9  1  0
  6 11  1  0
  7  8  1  0
  7 35  1  0
  9 10  1  0
  9 19  1  0
 11 12  1  0
 11 13  1  0
 11 16  1  0
 14 15  1  0
 14 33  1  0
 14 59  1  0
 16 17  1  0
 16 18  1  0
 16 50  1  0
 19 20  1  0
 19 48  1  0
 21 22  1  0
 21 23  1  0
 21 25  1  0
 23 24  1  0
 23 31  1  0
 25 26  1  0
 25 61  1  0
 27 28  1  0
 27 33  1  0
 27 39  1  0
 29 30  1  0
 29 31  1  0
 29 61  1  0
 31 32  1  0
 33 34  1  0
 35 36  1  0
 35 48  1  0
 37 38  1  0
 37 45  1  0
 37 47  1  0
 39 40  1  0
 39 53  1  0
 41 42  1  0
 41 43  1  0
 41 44  1  0
 41 47  1  0
 45 46  1  0
 45 54  1  0
 47 57  1  0
 48 49  1  0
 50 51  1  0
 50 52  1  0
 53 59  1  0
 54 55  1  0
 54 62  1  0
 55 56  1  0
 55 57  1  0
 57 58  1  0
 59 60  1  0
 62 63  1  0
 62 64  1  0
 62 68  1  0
 64 65  1  0
 64 66  1  0
 64 67  1  0
 68 69  1  0
 68 70  1  0
 68 71  1  0
M  CHG  1   2   1
M  END
>  <MOL_ID>
molbank-2020-M1110-s004

>  <DOI>
10.3390/M1110

$$$$

File : molbank-2020-M1110-s003.mol

 68 76  0  0  0  0  0  0  0  0999 V2000
    0.3549   -4.2340    1.5722 Os  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4207   -0.7934    0.5216 P   0  3  0  0  0  0  0  0  0  0  0  0
   -2.5795   -3.8882    3.9971 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5529   -2.8365    4.3654 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1454    0.1210   -1.2826 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3767    3.6542   -4.9132 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5262    3.9754   -5.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4637    2.9266   -4.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0393    5.2460   -5.5729 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5801    5.0702   -5.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5169    1.5680   -4.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0175    1.4650   -4.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2373    0.4007   -4.7488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9232    3.1651    5.7282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0507    3.0681    7.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8014    1.3648   -1.6834 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2958    1.5257   -1.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0364    2.5019   -0.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8271    7.1229   -6.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8960    8.1720   -6.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8511   -0.9678   -4.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8770   -1.1376   -5.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7092   -0.7798   -3.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9937   -0.8435   -3.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9284   -0.9101   -3.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6671   -1.0344   -3.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6916    5.2483    2.6164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6506    6.5703    1.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7754   -0.4613    0.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7615   -0.3067    1.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6920   -0.4916   -0.9285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9623   -0.3159   -0.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8681    5.1329    4.7811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9469    6.3610    5.5961 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3110    5.8282   -5.9828 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7697    6.0162   -6.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2551   -5.3522   -1.6577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9640   -4.6882   -2.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5782    3.4501    1.4031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4726    3.5684   -0.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7706   -6.8682   -0.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3001   -7.8083    0.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4242   -5.5008   -0.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0959   -7.4353   -1.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9580   -5.0308   -1.4101 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6791   -4.1454   -2.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3921   -6.6469   -0.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9400    7.4049   -6.6335 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4719    8.6633   -7.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6208    1.4549    2.3338 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0684   -6.0314    0.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9170   -7.4564    1.5975 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6424   -8.1932    2.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2500   -7.7505    1.3729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9668   -8.6633    2.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7925    1.3216    4.5242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8199   -0.0004    5.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8755   -0.6645   -0.9447 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4830   -5.5978    0.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6580   -4.0545    0.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4426   -6.4802    2.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7097   -5.9829    3.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3607   -8.0023    2.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9043   -6.0526    2.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5320   -6.2923   -1.7643 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8110   -5.6432   -2.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9937   -5.8586   -1.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4501   -7.8083   -1.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1 37  1  0
  1 45  1  0
  1 47  1  0
  1 51  1  0
  1 52  1  0
  1 54  1  0
  2  5  1  0
  2 50  1  0
  2 58  1  0
  6  7  1  0
  6  9  1  0
  6 11  1  0
  7  8  1  0
  7 35  1  0
  9 10  1  0
  9 19  1  0
 11 12  1  0
 11 13  1  0
 11 16  1  0
 14 15  1  0
 14 33  1  0
 14 56  1  0
 16 17  1  0
 16 18  1  0
 19 20  1  0
 19 48  1  0
 21 22  1  0
 21 23  1  0
 21 25  1  0
 23 24  1  0
 23 31  1  0
 25 26  1  0
 25 58  1  0
 27 28  1  0
 27 33  1  0
 27 39  1  0
 29 30  1  0
 29 31  1  0
 29 58  1  0
 31 32  1  0
 33 34  1  0
 35 36  1  0
 35 48  1  0
 37 38  1  0
 37 45  1  0
 37 47  1  0
 39 40  1  0
 39 50  1  0
 41 42  1  0
 41 43  1  0
 41 44  1  0
 41 47  1  0
 45 46  1  0
 45 51  1  0
 47 54  1  0
 48 49  1  0
 50 56  1  0
 51 52  1  0
 51 59  1  0
 52 53  1  0
 52 54  1  0
 54 55  1  0
 56 57  1  0
 59 60  1  0
 59 61  1  0
 59 65  1  0
 61 62  1  0
 61 63  1  0
 61 64  1  0
 65 66  1  0
 65 67  1  0
 65 68  1  0
  5 16  1  0
M  CHG  1   2   1
M  END
>  <MOL_ID>
molbank-2020-M1110-s003

>  <DOI>
10.3390/M1110

$$$$

File : molbank-2020-M1110-s002.mol

 65 73  0  0  0  0  0  0  0  0999 V2000
    0.3546   -4.2305    1.5709 Os  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4203   -0.7927    0.5212 P   0  3  0  0  0  0  0  0  0  0  0  0
   -2.5774   -3.8850    3.9938 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5508   -2.8342    4.3618 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3729   -0.1076   -1.2815 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3739    3.6512   -4.9091 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5216    3.9721   -5.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4584    2.9242   -4.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0377    5.2416   -5.5682 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5796    5.0660   -5.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5149    1.5667   -4.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0166    1.4637   -4.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2346    0.4004   -4.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9224    3.1625    5.7235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0498    3.0656    7.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8248    7.1170   -6.4475 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8944    8.1652   -6.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8471   -0.9670   -4.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8729   -1.1366   -5.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7037   -0.7791   -3.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9871   -0.8428   -3.8195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9260   -0.9093   -3.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6657   -1.0335   -3.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6910    5.2439    2.6143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6500    6.5649    1.9595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7714   -0.4609    0.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7575   -0.3064    1.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6865   -0.4912   -0.9277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9557   -0.3156   -0.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8674    5.1286    4.7771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9461    6.3558    5.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3058    5.8234   -5.9779 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7633    6.0113   -6.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2549   -5.3477   -1.6563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9632   -4.6843   -2.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5777    3.4473    1.4019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4722    3.5655   -0.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7675   -6.8625   -0.4974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2965   -7.8018    0.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4205   -5.4962   -0.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0925   -7.4291   -1.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9564   -5.0266   -1.4089 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6769   -4.1420   -2.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3909   -6.6414   -0.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9359    7.3988   -6.6280 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4673    8.6561   -7.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6203    1.4537    2.3319 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0659   -6.0264    0.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9155   -7.4502    1.5961 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6402   -8.1864    2.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2498   -7.7441    1.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9660   -8.6561    2.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7918    1.3205    4.5204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8192   -0.0004    5.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8731   -0.6639   -0.9439 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4784   -5.5931    0.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6533   -4.0511    0.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4373   -6.4749    2.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7049   -5.9780    3.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3555   -7.9957    2.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8977   -6.0476    2.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5266   -6.2871   -1.7628 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8062   -5.6385   -2.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9871   -5.8538   -1.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4448   -7.8018   -1.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1 34  1  0
  1 42  1  0
  1 44  1  0
  1 48  1  0
  1 49  1  0
  1 51  1  0
  2  5  1  0
  2 47  1  0
  2 55  1  0
  6  7  1  0
  6  9  1  0
  6 11  1  0
  7  8  1  0
  7 32  1  0
  9 10  1  0
  9 16  1  0
 11 12  1  0
 11 13  1  0
 14 15  1  0
 14 30  1  0
 14 53  1  0
 16 17  1  0
 16 45  1  0
 18 19  1  0
 18 20  1  0
 18 22  1  0
 20 21  1  0
 20 28  1  0
 22 23  1  0
 22 55  1  0
 24 25  1  0
 24 30  1  0
 24 36  1  0
 26 27  1  0
 26 28  1  0
 26 55  1  0
 28 29  1  0
 30 31  1  0
 32 33  1  0
 32 45  1  0
 34 35  1  0
 34 42  1  0
 34 44  1  0
 36 37  1  0
 36 47  1  0
 38 39  1  0
 38 40  1  0
 38 41  1  0
 38 44  1  0
 42 43  1  0
 42 48  1  0
 44 51  1  0
 45 46  1  0
 47 53  1  0
 48 49  1  0
 48 56  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 53 54  1  0
 56 57  1  0
 56 58  1  0
 56 62  1  0
 58 59  1  0
 58 60  1  0
 58 61  1  0
 62 63  1  0
 62 64  1  0
 62 65  1  0
  5 11  1  0
M  CHG  1   2   1
M  END
>  <MOL_ID>
molbank-2020-M1110-s002

>  <DOI>
10.3390/M1110

$$$$

File : molbank-2020-M1109-s001.mol

 87 90  0  0  0  0  0  0  0  0999 V2000
    3.9330    0.0453    0.9779 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8325    1.3848    0.9619 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9351    2.1473    0.9810 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1482    1.5739    1.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2815    0.2358    1.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1588   -0.5069    1.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6085    2.6687    1.0592 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.3286    2.3445    2.9197 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.3186    0.8231    3.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1566   -0.3148    2.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9071   -0.6139    1.0240 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.2774    0.9006    4.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0909   -0.1352    4.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9588   -1.2739    3.5740 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9957   -1.3374    2.6389 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048   -0.8336    0.9397 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8643   -2.4579    3.8199 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7924   -2.0739    0.7557 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8889   -0.0540   -0.1784 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4630    0.1970   -1.4597 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2736   -0.1796   -1.9699 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8736    0.1144   -3.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7122    0.7950   -4.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9173    1.1616   -3.5585 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2761    0.8653   -2.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4951   -0.3092   -3.6848 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4114    0.5314   -2.9881 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9911    0.0402   -3.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9287    0.8641   -2.5616 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5069    0.3361   -2.8085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5428    1.1350   -2.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9683    0.6179   -2.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0169    1.4095   -1.4733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4439    0.9023   -1.7376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4923    1.6886   -0.9338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9203    1.1889   -1.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9685    1.9714   -0.3998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3971    1.4767   -0.6797 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4452    2.2563    0.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8699    1.7626   -0.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8423    1.8681    0.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8295    3.2451    0.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2184   -1.6075    1.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4200    1.8208    4.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8692   -0.0430    5.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9240   -2.2839    2.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6976   -1.5323    1.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7577   -0.2502    0.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6937   -1.4331    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6180   -2.2637    4.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2658   -3.3427    4.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4197   -2.7201    2.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5643   -0.7560   -1.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4168    1.0569   -5.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6086    1.7195   -4.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2667    1.1902   -1.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3951   -0.2088   -4.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3528   -1.3905   -3.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5539    0.4900   -1.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5199    1.5999   -3.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8114    0.1000   -4.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8997   -1.0314   -3.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1405    0.8348   -1.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9932    1.9308   -2.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2770    0.3904   -3.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4534   -0.7372   -2.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3133    1.0689   -0.9287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4829    2.2110   -2.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1995    0.6916   -3.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0262   -0.4603   -1.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7906    1.3272   -0.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9523    2.4894   -1.7471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6710    0.9903   -2.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5079   -0.1791   -1.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2698    1.5940    0.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4235    2.7712   -1.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1436    1.2879   -2.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9887    0.1053   -0.9498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7482    1.8681    0.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8970    3.0557   -0.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6187    1.5829   -1.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4692    0.3918   -0.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2306    2.1491    1.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3770    3.3427   -0.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6180    2.3360    0.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1290    1.8829   -1.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9820    0.6858    0.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  6  1  2  0
  1 16  1  0
  2  3  2  0
  2 41  1  0
  3  4  1  0
  3 42  1  0
  5  4  2  0
  4  7  1  0
  5  6  1  0
 11  5  1  0
  6 43  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 12  1  0
 11 10  1  0
 15 10  1  0
 11 18  2  0
 11 19  1  0
 12 13  2  0
 12 44  1  0
 13 14  1  0
 13 45  1  0
 14 15  2  0
 14 17  1  0
 15 46  1  0
 16 47  1  0
 16 48  1  0
 16 49  1  0
 17 50  1  0
 17 51  1  0
 17 52  1  0
 19 20  1  0
 20 21  1  0
 20 25  2  0
 21 22  2  0
 21 53  1  0
 22 23  1  0
 22 26  1  0
 23 24  2  0
 23 54  1  0
 24 25  1  0
 24 55  1  0
 25 56  1  0
 26 27  1  0
 26 57  1  0
 26 58  1  0
 27 28  1  0
 27 59  1  0
 27 60  1  0
 28 29  1  0
 28 61  1  0
 28 62  1  0
 29 30  1  0
 29 63  1  0
 29 64  1  0
 30 31  1  0
 30 65  1  0
 30 66  1  0
 31 32  1  0
 31 67  1  0
 31 68  1  0
 32 33  1  0
 32 69  1  0
 32 70  1  0
 33 34  1  0
 33 71  1  0
 33 72  1  0
 34 35  1  0
 34 73  1  0
 34 74  1  0
 35 36  1  0
 35 75  1  0
 35 76  1  0
 36 37  1  0
 36 77  1  0
 36 78  1  0
 37 38  1  0
 37 79  1  0
 37 80  1  0
 38 39  1  0
 38 81  1  0
 38 82  1  0
 39 40  1  0
 39 83  1  0
 39 84  1  0
 40 85  1  0
 40 86  1  0
 40 87  1  0
M  END
>  <MOL_ID>
molbank-2020-M1109-s001

>  <DOI>
10.3390/M1109

$$$$

File : molbank-2020-M1107-s004.mol

 22 22  0  0  0  0  0  0  0  0999 V2000
    0.3160    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1129    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8274    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8274   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1129   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1129    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1129   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5419   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0305    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7450    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0305   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4594    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7450    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2563    0.6260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7450   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3160   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7450   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8274    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2563   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  3  8  1  0
  6  9  1  0
  5 10  1  0
  1 11  2  0
 11 12  1  0
 11 13  1  0
 12 14  1  0
 12 15  2  0
 14 16  1  0
 13 17  1  0
 13 18  2  0
 17 19  1  0
  8 20  1  0
 10 21  1  0
  9 22  1  0
M  END
>  <MOL_ID>
molbank-2020-M1107-s004

>  <DOI>
10.3390/M1107

$$$$

File : molbank-2020-M1107-s003.mol

 23 24  0  0  0  0  0  0  0  0999 V2000
    0.3009    0.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4111    0.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1231    0.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8350    0.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8350   -0.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1231   -0.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4111   -0.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1231    1.6443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1231   -1.6443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5470   -0.8221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1231    0.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8350    1.2332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1231    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5470    0.8221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8350    2.0553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2590    1.2332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8350   -0.4111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4111   -0.4111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8350   -1.2332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8350    2.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2590   -0.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4111   -2.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7120    1.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  3  8  1  0
  6  9  1  0
  5 10  1  0
  1 11  1  0
 11 12  1  0
 11 13  1  0
 12 14  1  0
 12 15  2  0
 14 16  1  0
 13 17  1  0
 13 18  2  0
 17 19  1  0
  8 20  1  0
 10 21  1  0
  9 22  1  0
  1 23  1  0
 23 11  1  0
M  END
>  <MOL_ID>
molbank-2020-M1107-s003

>  <DOI>
10.3390/M1107

$$$$

File : molbank-2020-M1107-s002.mol

 46 48  0  0  0  0  0  0  0  0999 V2000
   -0.3501   -1.5970    0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7599   -0.3691    0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2422   -0.3691    0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8191   -3.0404    0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3036   -3.3560    0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7726   -4.7994    0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7571   -5.9273    0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2725   -5.6117    0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1965   -4.1683    0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0933   -1.1280    0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0933    0.3897    0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3501    0.8587    0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4077   -1.8868    0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7221   -1.1280    0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7221    0.3897    0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4077    1.1486    0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8191    2.3022    0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1965    3.4300    0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5188    0.9453    0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0365    0.9453    0.1026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7599    2.2596    0.1026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5188    3.5740    0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5188   -1.6835    0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7599   -2.9979    0.1026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0365   -1.6835    0.1026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7953   -2.9979    0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2725    4.8735    0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7571    5.1890    0.1026 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7430    6.0014    0.1026 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2740    7.4448    0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5154    4.1915    0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5154    5.7093    0.1026 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8298    3.4327    0.1026 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1442    4.1915    0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0365   -1.8868    0.1026 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7953   -3.2012    0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4077   -3.4045    0.1026 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8005   -4.8705    0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2261   -7.3707    0.1026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7281   -7.4448   -0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4077    2.6663    0.1026 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1666    3.9807    0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2572   -5.1149    0.1026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7262   -6.5584    0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6676   -4.5625    0.1026 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7407   -3.4893    0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
 21 22  1  0
 19 20  2  0
 19 21  1  0
  2 19  1  0
 25 26  1  0
 23 24  2  0
 23 25  1  0
  2 23  1  0
 29 30  1  0
 27 28  2  0
 27 29  1  0
 18 27  1  0
 33 34  1  0
 31 32  2  0
 31 33  1  0
 18 31  1  0
 35 36  1  0
 14 35  1  0
 37 38  1  0
 13 37  1  0
 39 40  1  0
  7 39  1  0
 41 42  1  0
 16 41  1  0
 43 44  1  0
  6 43  1  0
 45 46  1  0
  9 45  1  0
  3  2  1  6
  3  1  1  0
  1  4  1  1
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
 10 11  2  0
 11 12  1  0
 12  3  1  0
 10 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 12 17  1  1
 17 18  1  0
  1 10  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  19  20  21  22
M  SBL   1  1   4
M  SMT   1 ^CO2Me
M  SBV   1   4    0.7589   -1.3144
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  4  23  24  25  26
M  SBL   2  1   8
M  SMT   2 ^CO2Me
M  SBV   2   8    0.7589    1.3144
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  4  27  28  29  30
M  SBL   3  1  12
M  SMT   3 ^CO2Me
M  SBV   3  12    0.4690   -1.4434
M  STY  1   4 SUP
M  SLB  1   4   4
M  SAL   4  4  31  32  33  34
M  SBL   4  1  16
M  SMT   4 CO2Me
M  SBV   4  16   -1.3190   -0.7615
M  STY  1   5 SUP
M  SLB  1   5   5
M  SAL   5  2  35  36
M  SBL   5  1  18
M  SMT   5 OMe
M  SBV   5  18   -1.3144    0.7589
M  STY  1   6 SUP
M  SLB  1   6   6
M  SAL   6  2  37  38
M  SBL   6  1  20
M  SMT   6 OMe
M  SBV   6  20    0.0000    1.5177
M  STY  1   7 SUP
M  SLB  1   7   7
M  SAL   7  2  39  40
M  SBL   7  1  22
M  SMT   7 ^OMe
M  SBV   7  22    0.4690    1.4434
M  STY  1   8 SUP
M  SLB  1   8   8
M  SAL   8  2  41  42
M  SBL   8  1  24
M  SMT   8 OMe
M  SBV   8  24    0.0000   -1.5177
M  STY  1   9 SUP
M  SLB  1   9   9
M  SAL   9  2  43  44
M  SBL   9  1  26
M  SMT   9 ^OMe
M  SBV   9  26    1.4845    0.3156
M  STY  1  10 SUP
M  SLB  1  10  10
M  SAL  10  2  45  46
M  SBL  10  1  28
M  SMT  10 OMe
M  SBV  10  28   -1.4711    0.3942
M  END
>  <MOL_ID>
molbank-2020-M1107-s002

>  <DOI>
10.3390/M1107

$$$$

File : molbank-2020-M1108-s002.mol

 32 37  0  0  0  0  0  0  0  0999 V2000
    0.8520   -0.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0990   -0.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6865   -1.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2740   -0.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8615   -1.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1471   -0.9195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8959   -0.8310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6865    0.0970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3084   -0.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4834   -0.1165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5220    0.6804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0229   -0.5290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5115   -1.3320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5596   -0.2050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1471   -1.9234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2970   -1.3324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6051   -1.1659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1751   -0.6251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7695    0.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9687   -0.1717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6369    0.1061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8809    0.7503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1433    0.9635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6369    0.3113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6179    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4044    1.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3240   -0.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9252    0.4917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5340    1.1255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8134    0.8494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3645    1.9234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0229    1.8079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  1
  2  4  1  0
  3  5  1  1
  5  6  1  0
  2  7  1  0
  4  8  1  0
  7  9  1  0
  9 10  1  0
 10  8  1  0
  9 11  1  0
  9 12  1  0
  3 13  1  0
  4 14  1  0
 14  6  1  0
  6 15  1  0
  5 16  1  0
  6  1  1  0
 16  1  1  0
 18 17  1  1
 19 18  1  1
 19 20  1  0
 18 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
 23 25  1  0
 23 26  1  0
 21 27  1  1
 27 28  1  1
 28 29  1  0
 29 30  1  0
 30 21  1  0
 29 31  1  0
 29 32  1  0
 20  1  1  0
  1 17  1  1
M  END
>  <MOL_ID>
molbank-2020-M1108-s002

>  <DOI>
10.3390/M1108

$$$$

File : molbank-2020-M1108-s002-mod.mol

 32 37  0  0  0  0  0  0  0  0999 V2000
   -4.0637    2.1991    2.9626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5820    0.7703    2.7844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1500    1.4945    4.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5892   -0.3385    2.4349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6772    1.8446    4.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7533    0.8807    3.3084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8760    0.1870    2.9489 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0933   -1.0837    1.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3451   -0.4968    1.7827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4273   -1.5399    1.4478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4530    0.4815    0.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7209   -1.1020    2.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9101    2.6985    4.1679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3150    0.2496    2.1735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9997    0.0029    4.1472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3072    2.8746    3.1232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4747    2.2701    1.6588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6297    3.4346    1.6456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1812    3.6965    3.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9483    2.6287    3.9325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4072    3.1795    0.7616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7907    3.3623    3.2292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7207    2.2367    4.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9873    1.5533    4.0392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5041    2.7365    5.5692 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4171    1.2990    3.7308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8338    2.7898   -0.6757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7194    2.0043   -1.1451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0187    1.5258    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6990    1.9931    1.1874 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4153    2.0593   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  2  4  1  0
  3  5  1  0
  5  6  1  0
  2  7  1  0
  4  8  1  0
  7  9  1  0
  9 10  1  0
 10  8  1  0
  9 11  1  0
  9 12  1  0
  3 13  1  0
  4 14  1  0
 14  6  1  0
  6 15  1  0
  5 16  1  0
  6  1  1  0
 16  1  1  0
 18 17  1  0
 19 18  1  0
 19 20  1  0
 18 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
 23 25  1  0
 23 26  1  0
 21 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 21  1  0
 29 31  1  0
 29 32  1  0
 20  1  1  0
  1 17  1  0
M  END
>  <MOL_ID>
molbank-2020-M1108-s002-mod

>  <DOI>
10.3390/M1108

$$$$

File : molbank-2020-M1106-s001.mol

 19 23  0  0  0  0  0  0  0  0999 V2000
   -2.2015    0.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2015   -0.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4870   -0.7838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7725   -0.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7725    0.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4870    0.8662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7005    0.0693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7005   -0.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9861   -1.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4150   -1.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3600    1.1682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0243    0.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2379   -0.5567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0348   -0.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6181   -0.1869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4046    0.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6077    0.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4150    0.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2015    0.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  4  9  1  0
  2 10  1  0
  8 10  1  0
  5 11  1  0
  5 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 15 18  1  0
 18 19  1  0
 19 16  1  0
M  END
>  <MOL_ID>
molbank-2020-M1106-s001

>  <DOI>
10.3390/M1106

$$$$

File : molbank-2020-M1105-s005.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 41 41 0 0 1
M  V30 BEGIN ATOM
M  V30 1 * -3.848439 0.157995 -0.020624 0
M  V30 2 C -4.893182 0.292924 -0.100983 0
M  V30 3 C -5.060719 -0.649228 0.045700 0
M  V30 4 C -3.549892 -0.464613 0.099035 0
M  V30 5 C -2.458017 0.575825 -0.012592 0
M  V30 6 C -3.280140 1.035723 -0.134389 0
M  V30 7 C -3.694663 -3.368491 0.571789 0
M  V30 8 C -2.931600 -3.727155 0.673547 0
M  V30 9 C -1.269000 -2.959466 0.638772 0
M  V30 10 C -1.007163 -2.130553 0.516070 0
M  V30 11 C -2.497617 -2.382969 0.475093 0
M  V30 12 * -2.279792 -2.913952 0.575103 0
M  V30 13 Fe -2.843404 -1.612000 -0.012592 0
M  V30 14 P -1.014072 1.060137 -0.012592 0
M  V30 15 C -0.246244 2.433987 -0.012592 0
M  V30 16 * 1.524552 0.185031 -0.012592 0
M  V30 17 C 1.674612 -0.860738 -0.012592 0
M  V30 18 C 2.637165 -0.757160 -0.012592 0
M  V30 19 C 2.050387 0.648266 -0.012592 0
M  V30 20 C 0.743116 1.408666 -0.012592 0
M  V30 21 C 0.516768 0.486172 -0.012592 0
M  V30 22 C 4.917034 1.325976 -0.012592 0
M  V30 23 C 5.060719 2.163004 -0.012592 0
M  V30 24 C 3.865287 3.550716 -0.012592 0
M  V30 25 C 2.987596 3.569973 -0.012592 0
M  V30 26 C 3.634907 2.203285 -0.012592 0
M  V30 27 * 4.093271 2.562865 -0.012592 0
M  V30 28 Fe 2.894546 1.476721 -0.012592 0
M  V30 29 C 0.864144 2.666046 -1.028814 0
M  V30 30 C 1.647143 3.972294 -1.016223 0
M  V30 31 C 1.319752 5.046481 0.012589 0
M  V30 32 C 0.209363 4.814422 1.028814 0
M  V30 33 C -0.573637 3.508176 1.016223 0
M  V30 34 C 1.315270 -2.036446 -0.012592 0
M  V30 35 C 2.094732 -3.089782 0.763584 0
M  V30 36 C -3.209196 2.537267 -0.379060 0
M  V30 37 C -4.216845 3.371092 0.401257 0
M  V30 38 O 0.178085 -2.546561 -0.887873 0
M  V30 39 C -0.124564 -4.037872 -0.950546 0
M  V30 40 C 1.016591 -5.046481 -0.950546 0
M  V30 41 O -1.568624 -4.521835 -0.950546 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 13 CFG=3 ENDPTS=(5 2 3 5 6 4) ATTACH=ANY
M  V30 2 4 2 3
M  V30 3 4 3 4
M  V30 4 4 5 4
M  V30 5 4 5 6
M  V30 6 4 2 6
M  V30 7 4 7 8
M  V30 8 4 8 9
M  V30 9 4 10 9
M  V30 10 4 10 11
M  V30 11 4 7 11
M  V30 12 1 13 12 CFG=3 ENDPTS=(5 9 10 8 11 7) ATTACH=ANY
M  V30 13 1 14 5 CFG=3
M  V30 14 1 14 15 CFG=1
M  V30 15 1 16 28 CFG=3 ENDPTS=(5 18 17 19 21 20) ATTACH=ANY
M  V30 16 4 17 18
M  V30 17 4 18 19
M  V30 18 4 20 19
M  V30 19 4 20 21
M  V30 20 4 17 21
M  V30 21 4 22 23
M  V30 22 4 23 24
M  V30 23 4 25 24
M  V30 24 4 25 26
M  V30 25 4 22 26
M  V30 26 1 28 27 CFG=3 ENDPTS=(5 22 25 23 24 26) ATTACH=ANY
M  V30 27 1 21 14
M  V30 28 2 15 29
M  V30 29 1 29 30
M  V30 30 2 30 31
M  V30 31 1 31 32
M  V30 32 2 32 33
M  V30 33 1 33 15
M  V30 34 1 17 34
M  V30 35 1 34 35 CFG=1
M  V30 36 1 6 36
M  V30 37 2 36 37
M  V30 38 1 34 38
M  V30 39 1 38 39
M  V30 40 1 39 40
M  V30 41 2 39 41
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 34)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2020-M1105-s005

>  <DOI>
10.3390/M1105

$$$$

File : molbank-2020-M1105-s004.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 38 0 0 1
M  V30 BEGIN ATOM
M  V30 1 * -3.848438 -0.501669 -0.020625 0
M  V30 2 C -4.893183 -0.366740 -0.100984 0
M  V30 3 C -5.060719 -1.308892 0.045700 0
M  V30 4 C -3.549892 -1.124276 0.099036 0
M  V30 5 C -2.458016 -0.083837 -0.012592 0
M  V30 6 C -3.280140 0.376059 -0.134390 0
M  V30 7 C -3.694665 -4.028152 0.571789 0
M  V30 8 C -2.931601 -4.386818 0.673547 0
M  V30 9 C -1.269000 -3.619130 0.638773 0
M  V30 10 C -1.007164 -2.790216 0.516071 0
M  V30 11 C -2.497617 -3.042632 0.475093 0
M  V30 12 * -2.279791 -3.573617 0.575104 0
M  V30 13 Fe -2.843403 -2.271664 -0.012592 0
M  V30 14 P -1.014073 0.400475 -0.012592 0
M  V30 15 C -0.246245 1.774322 -0.012592 0
M  V30 16 * 1.524552 -0.474633 -0.012592 0
M  V30 17 C 1.674611 -1.520402 -0.012592 0
M  V30 18 C 2.637164 -1.416821 -0.012592 0
M  V30 19 C 2.050387 -0.011397 -0.012592 0
M  V30 20 C 0.743116 0.749002 -0.012592 0
M  V30 21 C 0.516767 -0.173492 -0.012592 0
M  V30 22 C 4.917034 0.666313 -0.012592 0
M  V30 23 C 5.060719 1.503340 -0.012592 0
M  V30 24 C 3.865287 2.891053 -0.012592 0
M  V30 25 C 2.987597 2.910309 -0.012592 0
M  V30 26 C 3.634906 1.543623 -0.012592 0
M  V30 27 * 4.093270 1.903201 -0.012592 0
M  V30 28 Fe 2.894546 0.817057 -0.012592 0
M  V30 29 C 0.864144 2.006382 -1.028815 0
M  V30 30 C 1.647141 3.312630 -1.016223 0
M  V30 31 C 1.319753 4.386818 0.012589 0
M  V30 32 C 0.209363 4.154759 1.028815 0
M  V30 33 C -0.573637 2.848512 1.016223 0
M  V30 34 C 1.526797 -2.696110 -0.012592 0
M  V30 35 C 2.603719 -3.773032 -0.012592 0
M  V30 36 C -3.209195 1.877604 -0.379061 0
M  V30 37 C -4.216847 2.711428 0.401257 0
M  V30 38 O 0.553769 -4.015064 -0.012592 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 13 CFG=3 ENDPTS=(5 6 2 3 4 5) ATTACH=ANY
M  V30 2 4 2 3
M  V30 3 4 3 4
M  V30 4 4 5 4
M  V30 5 4 5 6
M  V30 6 4 2 6
M  V30 7 4 7 8
M  V30 8 4 8 9
M  V30 9 4 10 9
M  V30 10 4 10 11
M  V30 11 4 7 11
M  V30 12 1 13 12 CFG=3 ENDPTS=(5 10 11 9 8 7) ATTACH=ANY
M  V30 13 1 14 5 CFG=3
M  V30 14 1 14 15 CFG=1
M  V30 15 1 16 28 CFG=3 ENDPTS=(5 17 18 19 21 20) ATTACH=ANY
M  V30 16 4 17 18
M  V30 17 4 18 19
M  V30 18 4 20 19
M  V30 19 4 20 21
M  V30 20 4 17 21
M  V30 21 4 22 23
M  V30 22 4 23 24
M  V30 23 4 25 24
M  V30 24 4 25 26
M  V30 25 4 22 26
M  V30 26 1 28 27 CFG=3 ENDPTS=(5 26 23 24 25 22) ATTACH=ANY
M  V30 27 1 21 14
M  V30 28 2 15 29
M  V30 29 1 29 30
M  V30 30 2 30 31
M  V30 31 1 31 32
M  V30 32 2 32 33
M  V30 33 1 33 15
M  V30 34 1 17 34
M  V30 35 1 34 35 CFG=1
M  V30 36 1 6 36
M  V30 37 2 36 37
M  V30 38 1 34 38
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 34)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2020-M1105-s004

>  <DOI>
10.3390/M1105

$$$$

File : molbank-2020-M1105-s003.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 1
M  V30 BEGIN ATOM
M  V30 1 * -2.990379 4.798248 -0.290203 0
M  V30 2 C -4.017659 5.031464 -0.370562 0
M  V30 3 C -4.273627 4.109402 -0.223879 0
M  V30 4 C -2.752109 4.150176 -0.170544 0
M  V30 5 C -1.566649 5.082588 -0.282171 0
M  V30 6 C -2.341549 5.618239 -0.403968 0
M  V30 7 C -3.171107 1.273042 0.302210 0
M  V30 8 C -2.445420 0.843757 0.403968 0
M  V30 9 C -0.717617 1.450620 0.369193 0
M  V30 10 C -0.378495 2.251026 0.246491 0
M  V30 11 C -1.886147 2.140829 0.205514 0
M  V30 12 * -1.719561 1.591609 0.305525 0
M  V30 13 Fe -2.240436 3.017947 -0.282171 0
M  V30 14 * 1.421019 -1.577525 -0.290203 0
M  V30 15 C 0.743315 -0.771046 -0.370562 0
M  V30 16 C -0.017725 -1.351163 -0.223879 0
M  V30 17 C 1.219355 -2.237906 -0.170544 0
M  V30 18 C 2.727330 -2.211097 -0.282171 0
M  V30 19 C 2.433456 -1.316094 -0.403968 0
M  V30 20 C -0.852767 -4.277457 0.302210 0
M  V30 21 C -0.533845 -5.057968 0.403968 0
M  V30 22 C 1.209623 -5.618239 0.369193 0
M  V30 23 C 1.963430 -5.185307 0.246491 0
M  V30 24 C 0.695452 -4.362264 0.205514 0
M  V30 25 * 0.496387 -4.900560 0.305525 0
M  V30 26 Fe 0.943049 -3.449270 -0.282171 0
M  V30 27 C -1.405625 -1.623910 -0.282171 0
M  V30 28 P 0.904113 0.687338 -0.370562 0
M  V30 29 C -3.147236 -0.223301 0.403968 0
M  V30 30 C -1.799806 -3.095014 -0.282171 0
M  V30 31 C -2.682256 -1.287954 -0.282171 0
M  V30 32 C 1.834122 1.893409 -0.370562 0
M  V30 33 O 2.353286 0.218914 -0.370562 0
M  V30 34 C 3.343616 1.691034 -0.282171 0
M  V30 35 C 4.273627 2.897105 -0.282171 0
M  V30 36 C 3.694143 4.305554 -0.282171 0
M  V30 37 C 2.184649 4.507931 -0.282171 0
M  V30 38 C 1.254638 3.301858 -0.282171 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 13 CFG=3 ENDPTS=(5 2 5 3 4 6) ATTACH=ANY
M  V30 2 4 2 3
M  V30 3 4 3 4
M  V30 4 4 5 4
M  V30 5 4 5 6
M  V30 6 4 2 6
M  V30 7 4 7 8
M  V30 8 4 8 9
M  V30 9 4 10 9
M  V30 10 4 10 11
M  V30 11 4 7 11
M  V30 12 1 13 12 CFG=3 ENDPTS=(5 8 7 9 10 11) ATTACH=ANY
M  V30 13 1 14 26 CFG=3 ENDPTS=(5 15 16 17 19 18) ATTACH=ANY
M  V30 14 4 15 16
M  V30 15 4 16 17
M  V30 16 4 18 17
M  V30 17 4 18 19
M  V30 18 4 15 19
M  V30 19 4 20 21
M  V30 20 4 21 22
M  V30 21 4 23 22
M  V30 22 4 23 24
M  V30 23 4 20 24
M  V30 24 1 26 25 CFG=3 ENDPTS=(5 23 20 21 22 24) ATTACH=ANY
M  V30 25 1 16 27
M  V30 26 1 15 28
M  V30 27 1 9 28
M  V30 28 1 8 29
M  V30 29 1 27 30 CFG=1
M  V30 30 2 29 31
M  V30 31 1 31 27
M  V30 32 1 28 32
M  V30 33 2 28 33
M  V30 34 2 32 34
M  V30 35 1 34 35
M  V30 36 2 35 36
M  V30 37 1 36 37
M  V30 38 2 37 38
M  V30 39 1 38 32
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 27 28)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2020-M1105-s003

>  <DOI>
10.3390/M1105

$$$$

File : molbank-2020-M1105-s002.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 * -3.848439 -0.501669 -0.020624 0
M  V30 2 C -4.893182 -0.366740 -0.100983 0
M  V30 3 C -5.060719 -1.308892 0.045700 0
M  V30 4 C -3.549892 -1.124277 0.099035 0
M  V30 5 C -2.458017 -0.083838 -0.012592 0
M  V30 6 C -3.280140 0.376059 -0.134389 0
M  V30 7 C -3.694665 -4.028153 0.571789 0
M  V30 8 C -2.931601 -4.386817 0.673547 0
M  V30 9 C -1.269000 -3.619130 0.638772 0
M  V30 10 C -1.007164 -2.790217 0.516070 0
M  V30 11 C -2.497617 -3.042633 0.475093 0
M  V30 12 * -2.279792 -3.573617 0.575103 0
M  V30 13 Fe -2.962388 -2.073357 -0.012592 0
M  V30 14 P -1.014073 0.400474 -0.012592 0
M  V30 15 C -0.246245 1.774322 -0.012592 0
M  V30 16 * 1.524552 -0.474633 -0.012592 0
M  V30 17 C 1.674612 -1.520403 -0.012592 0
M  V30 18 C 2.637165 -1.416822 -0.012592 0
M  V30 19 C 2.050387 -0.011398 -0.012592 0
M  V30 20 C 0.743116 0.749002 -0.012592 0
M  V30 21 C 0.516767 -0.173492 -0.012592 0
M  V30 22 C 4.917034 0.666312 -0.012592 0
M  V30 23 C 5.060719 1.503340 -0.012592 0
M  V30 24 C 3.865287 2.891052 -0.012592 0
M  V30 25 C 2.987596 2.910308 -0.012592 0
M  V30 26 C 3.634907 1.543622 -0.012592 0
M  V30 27 * 4.093270 1.903201 -0.012592 0
M  V30 28 Fe 2.894546 0.817057 -0.012592 0
M  V30 29 C 0.864144 2.006381 -1.028814 0
M  V30 30 C 1.647141 3.312630 -1.016223 0
M  V30 31 C 1.319752 4.386817 0.012589 0
M  V30 32 C 0.209363 4.154758 1.028814 0
M  V30 33 C -0.573637 2.848512 1.016223 0
M  V30 34 C 1.315269 -2.696110 -0.012592 0
M  V30 35 C 2.094732 -3.749445 0.763584 0
M  V30 36 C -3.209196 1.877603 -0.379060 0
M  V30 37 C -4.216847 2.711428 0.401257 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 13 CFG=3 ENDPTS=(5 3 2 4 5 6) ATTACH=ANY
M  V30 2 4 2 3
M  V30 3 4 3 4
M  V30 4 4 5 4
M  V30 5 4 5 6
M  V30 6 4 2 6
M  V30 7 4 7 8
M  V30 8 4 8 9
M  V30 9 4 10 9
M  V30 10 4 10 11
M  V30 11 4 7 11
M  V30 12 1 13 12 CFG=3 ENDPTS=(5 10 9 11 8 7) ATTACH=ANY
M  V30 13 1 5 14
M  V30 14 1 14 15
M  V30 15 1 16 28 CFG=3 ENDPTS=(5 18 21 17 19 20) ATTACH=ANY
M  V30 16 4 17 18
M  V30 17 4 18 19
M  V30 18 4 20 19
M  V30 19 4 20 21
M  V30 20 4 17 21
M  V30 21 4 22 23
M  V30 22 4 23 24
M  V30 23 4 25 24
M  V30 24 4 25 26
M  V30 25 4 22 26
M  V30 26 1 28 27 CFG=3 ENDPTS=(5 23 24 25 22 26) ATTACH=ANY
M  V30 27 1 21 14
M  V30 28 2 15 29
M  V30 29 1 29 30
M  V30 30 2 30 31
M  V30 31 1 31 32
M  V30 32 2 32 33
M  V30 33 1 33 15
M  V30 34 1 17 34
M  V30 35 2 34 35
M  V30 36 1 6 36
M  V30 37 2 36 37
M  V30 END BOND
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2020-M1105-s002

>  <DOI>
10.3390/M1105

$$$$

File : molbank-2020-M1104-s002.mol

 29 32  0  0  0  0  0  0  0  0999 V2000
   -0.8181   -0.1648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8181   -0.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1037   -1.4023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6108   -0.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6108   -0.1648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1037    0.2477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6150    0.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0644   -0.6431    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5452   -1.2843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7506   -2.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3228   -1.4008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9097    0.8163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1037    1.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6083    1.4809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8157    1.4809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5455   -2.3012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7517   -3.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1630   -3.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3681   -3.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1619   -2.6583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3228   -2.2258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0373   -2.6383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7517   -2.2258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7517   -1.4008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0373   -0.9883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4374    2.2851    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9875    2.8961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7917    2.7251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7334    3.6780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  1  7  1  0
  7  8  2  0
  8  9  1  0
  9  2  1  0
  9 10  1  0
  4 11  1  0
  7 12  1  0
  6 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 10  1  0
 11 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 11  1  0
 14 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
M  END
>  <MOL_ID>
molbank-2020-M1104-s002

>  <DOI>
10.3390/M1104

$$$$

File : molbank-2020-M1103-s001.mol

 20 21  0  0  0  0  0  0  0  0999 V2000
   -3.5600    1.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5600    0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8480   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1360    0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1360    1.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8480    1.4387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4240    1.4387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4240   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4240   -1.0277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7120    0.2055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.2055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7120    0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7120    1.0277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4240   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4240   -1.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1360   -1.4387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8480   -1.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8480   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1360    0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5600   -1.4387    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  4  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 17 20  1  0
M  END
>  <MOL_ID>
molbank-2020-M1103-s001

>  <DOI>
10.3390/M1103

$$$$

File : molbank-2020-M1102-s001.mol

 19 21  0  0  0  0  0  0  0  0999 V2000
   -3.2862   -0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2873   -0.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5709   -1.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8487   -0.8117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8515    0.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5727    0.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1369    0.4060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4152    0.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2994    0.4113    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    1.0212    0.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2943   -0.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2943    1.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0309   -0.8155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7518   -1.2173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7247    0.4352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4462    0.0372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4614   -0.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2873   -0.7735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2721    0.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
 10 13  2  0
 13 14  1  0
 14 17  2  0
 16 15  2  0
 15 10  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 16  1  0
M  END
>  <MOL_ID>
molbank-2020-M1102-s001

>  <DOI>
10.3390/M1102

$$$$

File : molbank-2020-M1100-s001.mol

 45 49  0  0  1  0            999 V2000
   13.9771   -2.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7716   -2.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3550   -2.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1441   -3.4805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3491   -3.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7634   -3.1127    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   13.0491   -3.5251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0491   -4.3502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6097   -7.7245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242   -7.3120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0388   -6.8996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7531   -7.3117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1815   -6.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4672   -6.0746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7531   -6.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0388   -6.0746    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6519   -5.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3164   -4.7689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4959   -4.8550    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3242   -5.6619    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1808   -6.0744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8952   -5.6619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6097   -6.0744    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6097   -6.8995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8952   -6.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1807   -8.5495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8952   -8.1370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8952   -7.3120    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1808   -6.8995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4662   -6.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0372   -7.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7517   -6.8994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4662   -7.3119    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4662   -8.1370    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1642   -9.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3392   -9.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7517   -8.5495    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0372   -8.1370    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3228   -8.5495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2259   -4.6717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0031   -2.4507    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
   13.3242   -6.4869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6097   -5.2494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4662   -8.9620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2239   -7.7234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
 24  9  1  6  0  0  0
 24 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 16  1  0  0  0  0
 15 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  1  0  0  0
 16 20  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 19  8  1  6  0  0  0
 20 19  1  0  0  0  0
 23 20  1  0  0  0  0
 29 21  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 28 24  1  0  0  0  0
 28 25  1  1  0  0  0
 34 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 33 29  1  0  0  0  0
 33 30  1  1  0  0  0
 31 38  1  0  0  0  0
 31 32  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 37 34  1  0  0  0  0
 37 35  1  6  0  0  0
 37 36  1  1  0  0  0
 38 37  1  0  0  0  0
 38 39  1  1  0  0  0
  8 40  2  0  0  0  0
 20 42  1  6  0  0  0
 23 43  1  1  0  0  0
 34 44  1  6  0  0  0
 29 45  1  6  0  0  0
M  CHG  2   6   1  41  -1
M  END
>  <MOL_ID>
molbank-2020-M1100-s001

>  <DOI>
10.3390/M1100

$$$$

File : molbank-2020-M1099-s001.mol

 15 15  0  0  0  0  0  0  0  0999 V2000
   -2.1432    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1432   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7147    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8581    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8581    0.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0148    1.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8398    1.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  7  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
  1 13  1  0
 10 14  1  0
 10 15  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  1  13
M  SBL   1  1  13
M  SMT   1 Me
M  SBV   1 13  -15.8679    8.9576
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  1  14
M  SBL   2  1  14
M  SMT   2 Me
M  SBV   2 14  -15.5673    9.2583
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  1  15
M  SBL   3  1  15
M  SMT   3 Me
M  SBV   3 15  -14.7423    9.2583
M  END
>  <MOL_ID>
molbank-2020-M1099-s001

>  <DOI>
10.3390/M1099

$$$$

File : molbank-2019-M1098-s001.mol

 46 48  0  0  0  0  0  0  0  0999 V2000
   -0.7552    2.6214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3117    2.7477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4503    2.2482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6261    2.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0160    2.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4037    3.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8531    0.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4600    0.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4760    0.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6597    1.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1570    1.1819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0668    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3489    1.6570    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
    1.6840   -0.9133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3805   -0.4301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9289   -0.6846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266   -1.2526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3376   -1.3506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2467   -0.8485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2627   -2.1924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3757   -2.6350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2693   -3.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7060   -2.8895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0871   -2.3533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9401   -2.6273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2880   -1.8819    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
    0.1102   -0.5831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3544    0.3945    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8402   -0.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6457   -0.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2112    0.1767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5612   -0.9163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8582    1.0478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1394    0.1408    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6759    0.9382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1797    1.5915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8658    2.3545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0481    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5443    1.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7747   -1.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9152   -1.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1797   -2.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6352   -2.7961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8262   -2.6344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5617   -1.8529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1062   -1.2332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  6
  2  3  1  0
  3  4  1  0
  5  4  1  0
  5  6  1  0
  2  6  1  0
  7  8  1  0
  8  9  1  0
 10  9  1  0
 10 11  1  0
  7 11  1  0
 13 12  1  6
 14 26  1  6
 15 16  1  0
 16 17  1  0
 18 17  1  0
 18 19  1  0
 15 19  1  0
 20 21  1  0
 21 22  1  0
 23 22  1  0
 23 24  1  0
 20 24  1  0
 26 25  1  6
 16 27  1  0
 15 28  1  0
  9 28  1  0
  8 29  1  0
 29 30  1  6
 27 31  1  1
 29 32  1  0
 32 27  1  0
 28 33  1  0
 28 34  2  0
 33 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 33  1  0
 32 40  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 46 41  1  0
 45 40  1  0
M  END
>  <MOL_ID>
molbank-2019-M1098-s001

>  <DOI>
10.3390/M1098

$$$$

File : molbank-2019-M1097-s002.mol

 22 25  0  0  0  0  0  0  0  0999 V2000
   -0.5509   -0.4824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2930   -1.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5319   -1.2627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7840   -0.4767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1143    0.0057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9525    0.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5480    2.2567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8688    1.4970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3721    0.8382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4477    0.9407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7680    1.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2696    2.3587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711    0.4010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7769    0.8279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5895    1.6311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5898    3.1178    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5446   -2.0522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7903   -2.0722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7769    0.2504    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1252   -2.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4586   -3.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7084   -3.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  1  6  1  1
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
  7 12  2  0
 10 13  1  0
 13 14  1  0
 14 15  2  0
 11 15  1  0
 12 16  1  0
  4 13  1  1
  2 17  1  6
  3 18  1  6
  6 19  1  0
  2  3  1  0
 17 20  1  0
 20 18  1  0
 20 21  1  0
 20 22  1  0
M  END
>  <MOL_ID>
molbank-2019-M1097-s002

>  <DOI>
10.3390/M1097

$$$$

File : molbank-2019-M1097-s002-mod.mol

 22 25  0  0  0  0  0  0  0  0999 V2000
    4.7445    2.8398   -0.4423 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3476    2.2751   -1.8242 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0614    0.7791   -1.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5469    0.8636   -0.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9481    2.1258    0.5137 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4349    4.3366   -0.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5924   -2.2691   -0.0052 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6875   -2.5958   -0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6460   -1.6935   -0.0231 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3531   -0.3990   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9787   -1.0023    0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0856    0.7613   -0.0138 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2047    1.8010    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0163    1.3510    0.0095 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2908   -0.6809    0.0203 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5101    2.2298   -2.6666 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4214    0.2262   -1.4765 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9800    4.9920    1.2140 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.1431    0.9597   -2.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1337    0.1793   -3.7928 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5863    1.1691   -2.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  1  6  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
  7 12  2  0
 10 13  1  0
 13 14  1  0
 14 15  2  0
 11 15  1  0
 12 16  1  0
  4 13  1  0
  2 17  1  0
  3 18  1  0
  6 19  1  0
  2  3  1  0
 17 20  1  0
 20 18  1  0
 20 21  1  0
 20 22  1  0
M  END
>  <MOL_ID>
molbank-2019-M1097-s002-mod

>  <DOI>
10.3390/M1097

$$$$

File : molbank-2019-M1096-s002.mol

245253  0  0  1  0  0  0  0  0999 V2000
   -4.1358   -4.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8808   -4.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5483   -3.7198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2157   -4.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9608   -4.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0962   -3.9497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0003   -3.9497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6508   -5.6567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8332   -5.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1113   -6.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4457   -5.6567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1719   -3.1428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9537   -2.8887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5090   -4.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7639   -4.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0965   -3.7198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5710   -4.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3160   -4.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3556   -3.9497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5889   -4.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7639   -3.3797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9939   -5.6567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8115   -5.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4666   -6.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8010   -5.6567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5271   -3.1428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3090   -2.8887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0014   -3.4902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0014   -2.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8235   -2.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2346   -1.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8235   -0.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0014   -0.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5903   -1.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5903   -2.7782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0649   -4.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3199   -4.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6524   -3.7198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9850   -4.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2399   -4.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2004   -3.9497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1449   -4.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3199   -3.3797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5574   -3.4902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5499   -5.6567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3675   -5.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0894   -6.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7550   -5.6567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0288   -3.1428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2469   -2.8887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3339   -5.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5888   -4.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9214   -3.8220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2540   -4.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5089   -5.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4693   -4.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2563   -4.7918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9237   -4.3069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6688   -3.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8438   -3.5223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1537   -2.8548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2942   -2.7872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8188   -5.7590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6365   -5.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3584   -6.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0240   -5.7590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2978   -3.2450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5159   -2.9909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3069   -5.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5619   -4.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8944   -3.8220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2270   -4.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4819   -5.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4424   -4.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2293   -4.7918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8968   -4.3069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6418   -3.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8168   -3.5223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1267   -2.8548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2673   -2.7872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7919   -5.7590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6095   -5.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3314   -6.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9970   -5.7590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2709   -3.2450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4890   -2.9909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1356   -9.9307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8807   -9.1461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5481   -8.6612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2156   -9.1461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9606   -9.9307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0961   -8.8912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0002   -8.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6507  -10.5982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8331  -10.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1112  -11.3492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4456  -10.5982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1717   -8.0842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9536   -7.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5091   -9.9307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7640   -9.1461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0966   -8.6612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5709   -9.1461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3159   -9.9307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3555   -8.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5890   -9.1461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7640   -8.3211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9940  -10.5982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8116  -10.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4665  -11.3492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8008  -10.5982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5270   -8.0842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3089   -7.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0015   -8.4316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0015   -7.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8236   -7.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2347   -6.2956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8236   -5.5837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0015   -5.5837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5904   -6.2956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5904   -7.7196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0651   -9.9307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3200   -9.1461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6526   -8.6612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9851   -9.1461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2401   -9.9307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2005   -8.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1450   -9.1461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3200   -8.3211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5575   -8.4316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5500  -10.5982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3676  -10.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0895  -11.3492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7551  -10.5982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0290   -8.0842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2471   -7.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3340  -10.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5890   -9.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9215   -8.7634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2541   -9.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5090  -10.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4695   -8.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2564   -9.7332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9238   -9.2483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6689   -8.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8439   -8.4637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1538   -7.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2943   -7.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8189  -10.7004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6366  -10.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3585  -11.4514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0241  -10.7004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2979   -8.1864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5160   -7.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3071  -10.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5620   -9.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8946   -8.7634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2271   -9.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4821  -10.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4425   -8.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2294   -9.7332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8969   -9.2483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6419   -8.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8169   -8.4637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1269   -7.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2674   -7.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7920  -10.7004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6096  -10.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3315  -11.4514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9971  -10.7004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2710   -8.1864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4891   -7.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0350   -0.3460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2899    0.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6225    0.9235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9551    0.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2100   -0.3460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1704    0.6935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0746    0.6935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5199   -1.0135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3376   -0.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0595   -1.7645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7251   -1.0135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9989    1.5005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2170    1.7545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5698   -0.3460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8247    0.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1573    0.9235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4899    0.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7448   -0.3460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7052    0.6935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6497    0.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8247    1.2636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0547   -1.0135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3556   -1.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0212   -2.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5044   -3.0088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3221   -2.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6565   -2.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1732   -1.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8723   -0.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1110   -2.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2934   -2.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8102   -3.0088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1445   -3.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9622   -3.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4454   -3.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5943   -1.7645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2599   -1.0135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5337    1.5005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5809    2.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1918    3.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0209    3.9130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2390    4.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6280    3.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7990    2.8128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7518    1.7545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0622    1.1531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8844    1.1531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2954    1.8650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1176    1.8650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5286    2.5770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3508    2.5770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7618    3.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9645    8.6035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7867    8.6035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1977    9.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0199    9.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5830   10.0274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2950   10.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0070   10.0274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7189   10.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8973   11.4514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0752   11.4514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6641   10.7394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8420   10.7394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4309   10.0274    0.0000 Sn  0  0  0  0  0  0  0  0  0  0  0  0
  -13.1429    9.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8549   10.0274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5669    9.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2789   10.0274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9909    9.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7029   10.0274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.4149    9.6164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -18.1269   10.0274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  1  0
  1  8  1  6
 10 11  1  0
  5 11  1  6
 12 13  1  0
  7 12  1  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  2  6  2  0
  4  7  1  1
 22 23  1  0
 14 22  1  6
 24 25  1  0
 18 25  1  6
 26 27  1  0
 19 26  1  0
 33 34  2  0
 32 33  1  0
 31 32  2  0
 30 31  1  0
 29 30  2  0
 29 34  1  0
 29 35  1  0
 28 35  1  0
 20 28  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 14  1  0
 17 19  1  1
 15 20  1  4
 15 21  1  4
 45 46  1  0
 36 45  1  6
 47 48  1  0
 40 48  1  6
 49 50  1  0
 41 49  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 36  1  0
 39 41  1  1
 37 42  1  4
 37 43  1  4
 42 44  1  0
 63 64  1  0
 51 63  1  6
 65 66  1  0
 55 66  1  6
 67 68  1  0
 56 67  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 51  1  0
 54 56  1  1
 52 57  1  6
 57 58  1  0
 58 59  1  0
 59 60  1  0
 52 60  1  1
 59 61  1  0
 59 62  1  0
 81 82  1  0
 69 81  1  6
 83 84  1  0
 73 84  1  6
 85 86  1  0
 74 85  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 73 69  1  0
 72 74  1  1
 70 75  1  1
 75 76  1  0
 76 77  1  0
 77 78  1  0
 70 78  1  6
 77 79  1  0
 77 80  1  0
 94 95  1  0
 87 94  1  1
 96 97  1  0
 91 97  1  1
 98 99  1  0
 93 98  1  0
 87 88  1  0
 88 89  1  0
 89 90  1  0
 90 91  1  0
 91 87  1  0
 88 92  2  0
 90 93  1  6
108109  1  0
100108  1  1
110111  1  0
104111  1  1
112113  1  0
105112  1  0
119120  2  0
118119  1  0
117118  2  0
116117  1  0
115116  2  0
115120  1  0
115121  1  0
114121  1  0
106114  1  0
100101  1  0
101102  1  0
102103  1  0
103104  1  0
104100  1  0
103105  1  6
101106  1  4
101107  1  4
131132  1  0
122131  1  1
133134  1  0
126134  1  1
135136  1  0
127135  1  0
122123  1  0
123124  1  0
124125  1  0
125126  1  0
126122  1  0
125127  1  6
123128  1  4
123129  1  4
128130  1  0
149150  1  0
137149  1  1
151152  1  0
141152  1  1
153154  1  0
142153  1  0
137138  1  0
138139  1  0
139140  1  0
140141  1  0
141137  1  0
140142  1  6
138143  1  1
143144  1  0
144145  1  0
145146  1  0
138146  1  6
145147  1  0
145148  1  0
167168  1  0
155167  1  1
169170  1  0
159170  1  1
171172  1  0
160171  1  0
155156  1  0
156157  1  0
157158  1  0
158159  1  0
159155  1  0
158160  1  6
156161  1  6
161162  1  0
162163  1  0
163164  1  0
156164  1  1
163165  1  0
163166  1  0
180181  1  0
173180  1  1
182183  1  0
177183  1  1
184185  1  0
178184  1  0
173174  1  0
174175  1  0
175176  1  0
176177  1  0
177173  1  0
176178  1  6
174179  1  4
199200  2  0
198199  1  0
197198  2  0
196197  1  0
195196  2  0
195200  1  0
195201  1  0
194201  1  0
186194  1  6
208209  1  0
206207  2  0
205206  1  0
204205  2  0
203204  1  0
202203  2  0
202207  1  0
202208  1  0
190209  1  6
215216  2  0
214215  1  0
213214  2  0
212213  1  0
211212  2  0
211216  1  0
211217  1  0
210217  1  0
191210  1  0
223224  1  0
222223  1  0
221222  1  0
220221  1  0
219220  1  0
218219  1  0
192218  1  0
186187  1  0
187188  1  0
188189  1  0
189190  1  0
190186  1  0
189191  1  1
187192  1  4
187193  1  4
244245  1  0
243244  1  0
242243  1  0
241242  1  0
240241  1  0
239240  1  0
238239  1  0
237238  1  0
236237  1  0
235236  1  0
234235  1  0
233234  1  0
232237  1  0
231232  1  0
230231  1  0
229230  1  0
228237  1  0
227228  1  0
226227  1  0
225226  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2   8   9
M  SBL   1  1   2
M  SMT   1 OMe
M  SBV   1   2   -0.4849    0.6674
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  10  11
M  SBL   2  1   4
M  SMT   2 Me^O
M  SBV   2   4    0.4849    0.6674
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  2  12  13
M  SBL   3  1   6
M  SMT   3 ^OMe
M  SBV   3   6    0.1715   -0.8070
M  STY  1   4 SUP
M  SLB  1   4   4
M  SAL   4  2  22  23
M  SBL   4  1  15
M  SMT   4 OMe
M  SBV   4  15   -0.4849    0.6674
M  STY  1   5 SUP
M  SLB  1   5   5
M  SAL   5  2  24  25
M  SBL   5  1  17
M  SMT   5 Me^O
M  SBV   5  17    0.4849    0.6674
M  STY  1   6 SUP
M  SLB  1   6   6
M  SAL   6  2  26  27
M  SBL   6  1  19
M  SMT   6 ^OMe
M  SBV   6  19    0.1715   -0.8070
M  STY  1   7 SUP
M  SLB  1   7   7
M  SAL   7  8  28  29  30  31  32  33  34  35
M  SBL   7  1  28
M  SMT   7 OBn
M  SBV   7  28   -0.4125   -0.7145
M  STY  1   8 SUP
M  SLB  1   8   8
M  SAL   8  2  45  46
M  SBL   8  1  38
M  SMT   8 OMe
M  SBV   8  38   -0.4849    0.6674
M  STY  1   9 SUP
M  SLB  1   9   9
M  SAL   9  2  47  48
M  SBL   9  1  40
M  SMT   9 Me^O
M  SBV   9  40    0.4849    0.6674
M  STY  1  10 SUP
M  SLB  1  10  10
M  SAL  10  2  49  50
M  SBL  10  1  42
M  SMT  10 ^OMe
M  SBV  10  42    0.1715   -0.8070
M  STY  1  11 SUP
M  SLB  1  11  11
M  SAL  11  2  63  64
M  SBL  11  1  53
M  SMT  11 OMe
M  SBV  11  53   -0.4849    0.6674
M  STY  1  12 SUP
M  SLB  1  12  12
M  SAL  12  2  65  66
M  SBL  12  1  55
M  SMT  12 Me^O
M  SBV  12  55    0.4849    0.6674
M  STY  1  13 SUP
M  SLB  1  13  13
M  SAL  13  2  67  68
M  SBL  13  1  57
M  SMT  13 ^OMe
M  SBV  13  57    0.1715   -0.8070
M  STY  1  14 SUP
M  SLB  1  14  14
M  SAL  14  2  81  82
M  SBL  14  1  72
M  SMT  14 OMe
M  SBV  14  72   -0.4849    0.6674
M  STY  1  15 SUP
M  SLB  1  15  15
M  SAL  15  2  83  84
M  SBL  15  1  74
M  SMT  15 Me^O
M  SBV  15  74    0.4849    0.6674
M  STY  1  16 SUP
M  SLB  1  16  16
M  SAL  16  2  85  86
M  SBL  16  1  76
M  SMT  16 ^OMe
M  SBV  16  76    0.1715   -0.8070
M  STY  1  17 SUP
M  SLB  1  17  17
M  SAL  17  2  94  95
M  SBL  17  1  91
M  SMT  17 OMe
M  SBV  17  91   -0.4849    0.6674
M  STY  1  18 SUP
M  SLB  1  18  18
M  SAL  18  2  96  97
M  SBL  18  1  93
M  SMT  18 Me^O
M  SBV  18  93    0.4849    0.6674
M  STY  1  19 SUP
M  SLB  1  19  19
M  SAL  19  2  98  99
M  SBL  19  1  95
M  SMT  19 ^OMe
M  SBV  19  95    0.1715   -0.8070
M  STY  1  20 SUP
M  SLB  1  20  20
M  SAL  20  2 108 109
M  SBL  20  1 104
M  SMT  20 OMe
M  SBV  20 104   -0.4849    0.6674
M  STY  1  21 SUP
M  SLB  1  21  21
M  SAL  21  2 110 111
M  SBL  21  1 106
M  SMT  21 Me^O
M  SBV  21 106    0.4849    0.6674
M  STY  1  22 SUP
M  SLB  1  22  22
M  SAL  22  2 112 113
M  SBL  22  1 108
M  SMT  22 ^OMe
M  SBV  22 108    0.1715   -0.8070
M  STY  1  23 SUP
M  SLB  1  23  23
M  SAL  23  8 114 115 116 117 118 119 120 121
M  SBL  23  1 117
M  SMT  23 OBn
M  SBV  23 117   -0.4125   -0.7145
M  STY  1  24 SUP
M  SLB  1  24  24
M  SAL  24  2 131 132
M  SBL  24  1 127
M  SMT  24 OMe
M  SBV  24 127   -0.4849    0.6674
M  STY  1  25 SUP
M  SLB  1  25  25
M  SAL  25  2 133 134
M  SBL  25  1 129
M  SMT  25 Me^O
M  SBV  25 129    0.4849    0.6674
M  STY  1  26 SUP
M  SLB  1  26  26
M  SAL  26  2 135 136
M  SBL  26  1 131
M  SMT  26 ^OMe
M  SBV  26 131    0.1715   -0.8070
M  STY  1  27 SUP
M  SLB  1  27  27
M  SAL  27  2 149 150
M  SBL  27  1 142
M  SMT  27 OMe
M  SBV  27 142   -0.4849    0.6674
M  STY  1  28 SUP
M  SLB  1  28  28
M  SAL  28  2 151 152
M  SBL  28  1 144
M  SMT  28 Me^O
M  SBV  28 144    0.4849    0.6674
M  STY  1  29 SUP
M  SLB  1  29  29
M  SAL  29  2 153 154
M  SBL  29  1 146
M  SMT  29 ^OMe
M  SBV  29 146    0.1715   -0.8070
M  STY  1  30 SUP
M  SLB  1  30  30
M  SAL  30  2 167 168
M  SBL  30  1 161
M  SMT  30 OMe
M  SBV  30 161   -0.4849    0.6674
M  STY  1  31 SUP
M  SLB  1  31  31
M  SAL  31  2 169 170
M  SBL  31  1 163
M  SMT  31 Me^O
M  SBV  31 163    0.4849    0.6674
M  STY  1  32 SUP
M  SLB  1  32  32
M  SAL  32  2 171 172
M  SBL  32  1 165
M  SMT  32 ^OMe
M  SBV  32 165    0.1715   -0.8070
M  STY  1  33 SUP
M  SLB  1  33  33
M  SAL  33  2 180 181
M  SBL  33  1 180
M  SMT  33 OMe
M  SBV  33 180   -0.4849    0.6674
M  STY  1  34 SUP
M  SLB  1  34  34
M  SAL  34  2 182 183
M  SBL  34  1 182
M  SMT  34 Me^O
M  SBV  34 182    0.4849    0.6674
M  STY  1  35 SUP
M  SLB  1  35  35
M  SAL  35  2 184 185
M  SBL  35  1 184
M  SMT  35 ^OMe
M  SBV  35 184    0.1715   -0.8070
M  STY  1  36 SUP
M  SLB  1  36  36
M  SAL  36  8 194 195 196 197 198 199 200 201
M  SBL  36  1 200
M  SMT  36 OBn
M  SBV  36 200   -0.4849    0.6674
M  STY  1  37 SUP
M  SLB  1  37  37
M  SAL  37  8 202 203 204 205 206 207 208 209
M  SBL  37  1 209
M  SMT  37 Bn^O
M  SBV  37 209    0.4849    0.6674
M  STY  1  38 SUP
M  SLB  1  38  38
M  SAL  38  8 210 211 212 213 214 215 216 217
M  SBL  38  1 218
M  SMT  38 ^OBn
M  SBV  38 218    0.1715   -0.8070
M  STY  1  39 SUP
M  SLB  1  39  39
M  SAL  39  7 218 219 220 221 222 223 224
M  SBL  39  1 225
M  SMT  39 OMEM
M  SBV  39 225   -0.4125   -0.7145
M  STY  1  40 SUP
M  SLB  1  40  40
M  SAL  40 15 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239
M  SAL  40  6 240 241 242 243 244 245
M  SMT  40 Bu3SnCH2OMEM
M  END
>  <MOL_ID>
molbank-2019-M1096-s002

>  <DOI>
10.3390/M1096

$$$$

File : molbank-2019-M1095-s003.mol

 12 12  0  0  0  0  0  0  0  0999 V2000
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6499    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.4008   -1.8814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4008   -1.8814    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4008    1.8814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4008    1.8814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  8  2  0
  7  9  1  0
  3  7  1  0
 10 11  2  0
 10 12  1  0
  6 10  1  0
M  CHG  2   7   1   9  -1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3   7   8   9
M  SBL   1  1   9
M  SMT   1 NO2
M  SBV   1  9   -7.7834    5.6938
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  3  10  11  12
M  SBL   2  1  12
M  SMT   2 COOH
M  SBV   2 12   -7.7834    7.3437
M  END
>  <MOL_ID>
molbank-2019-M1095-s003

>  <DOI>
10.3390/M1095

$$$$

File : molbank-2019-M1095-s003-mod.mol

 12 12  0  0  0  0  0  0  0  0999 V2000
   -3.7005    1.8922    0.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4931    1.2252    0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3062    1.9364    0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3213    3.3199    0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5216    3.9997    0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7231    3.2883    0.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0144    1.2138    0.0087 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0320    1.8371    0.0021 O   0  5  0  0  0  0  0  0  0  0  0  0
   -5.0123    4.0095    0.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0559    3.3879    0.0515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0306    5.3564    0.0574 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  8  2  0
  7  9  1  0
  3  7  1  0
 10 11  2  0
 10 12  1  0
  6 10  1  0
M  CHG  2   7   1   9  -1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3   7   8   9
M  SBL   1  1   9
M  SMT   1 NO2
M  SBV   1  9   -7.7834    5.6938
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  3  10  11  12
M  SBL   2  1  12
M  SMT   2 COOH
M  SBV   2 12   -7.7834    7.3437
M  END
>  <MOL_ID>
molbank-2019-M1095-s003-mod

>  <DOI>
10.3390/M1095

$$$$

File : molbank-2019-M1095-s002.mol

 18 20  0  0  0  0  0  0  0  0999 V2000
    0.6872    1.4769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6872    0.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0273    0.2394    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7419    0.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7419    1.4769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0273    1.8893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4015    0.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4564    0.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0862   -1.0494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8728   -1.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0490   -1.8893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7533   -1.1192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3944   -0.6001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7532   -1.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9669   -1.8248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7905   -1.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0862   -1.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4452   -0.5787    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  2  7  1  0
  4  8  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13  9  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 14  1  0
  7 13  1  0
  8 18  1  0
M  END
>  <MOL_ID>
molbank-2019-M1095-s002

>  <DOI>
10.3390/M1095

$$$$

File : molbank-2019-M1095-s002-mod.mol

 18 20  0  0  0  0  0  0  0  0999 V2000
   -0.0126    1.0758    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1696    1.7917    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1596    3.1104    0.0072 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0329    3.7953    0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1880    3.1477    0.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2176    1.7615    0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4852    1.0569   -0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0769    5.3016    0.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2904    0.9817   -2.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1637    1.7043   -3.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6867    2.6478   -2.3422 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1665    2.5409   -1.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2875    1.5158   -1.1516 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2245    5.9897    1.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5949    6.3876    2.3249 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5247    6.4267    3.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4494    6.0439    2.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8937    5.7609    1.1545 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  2  7  1  0
  4  8  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13  9  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 14  1  0
  7 13  1  0
  8 18  1  0
M  END
>  <MOL_ID>
molbank-2019-M1095-s002-mod

>  <DOI>
10.3390/M1095

$$$$

File : molbank-2019-M1094-s002.mol

 18 19  0  0  0  0  0  0  0  0999 V2000
   -2.8477   -0.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8477   -1.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1331   -2.0328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4187   -1.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4187   -0.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1331   -0.3828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7067   -0.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0078   -0.7967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7198   -0.3857    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.4735   -0.7212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0255   -0.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6130    0.6063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8060    0.4348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1950    0.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0255    1.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6144    2.0328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8477    1.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6444   -1.5254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  4  0
 10 11  4  0
 11 12  4  0
 12 13  4  0
 13  9  4  0
 13 14  1  0
 12 15  1  0
 15 16  2  0
 15 17  1  0
 10 18  1  0
M  CHG  1   9   1
M  END
>  <MOL_ID>
molbank-2019-M1094-s002

>  <DOI>
10.3390/M1094

$$$$

File : molbank-2019-M1093-s002.mol

 38 41  0  0  0  0  0  0  0  0  1 V2000
   17.3730   -4.6426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3730   -5.4676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0874   -5.8801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8019   -5.4676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8019   -4.6426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0874   -4.2301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5139   -5.8787    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2259   -4.6426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5139   -4.2316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5139   -3.4094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5139   -6.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8019   -7.1119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2259   -7.1119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9379   -6.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6585   -4.2301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9440   -4.6426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9440   -5.4676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6585   -5.8801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3668   -9.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3668   -8.3451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6523   -7.9326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.9379   -8.3451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9379   -9.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6523   -9.5826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2259   -7.9341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5139   -9.1701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2259   -9.5812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2259  -10.4033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0813   -9.5826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7957   -9.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7957   -8.3451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0813   -7.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9379   -5.8787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8019   -7.9341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6499   -7.1119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3618   -6.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0899   -6.7009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3779   -7.1119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  9 10  2  0  0  0  0
  7 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
  1 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18  2  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 22 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 23  1  0  0  0  0
 27 28  2  0  0  0  0
 19 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 20  1  0  0  0  0
 13 25  2  0  0  0  0
 14 33  2  0  0  0  0
 12 34  2  0  0  0  0
 14 35  1  0  0  0  0
 35 36  1  0  0  0  0
 12 37  1  0  0  0  0
 37 38  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2019-M1093-s002

>  <DOI>
10.3390/M1093

$$$$

File : molbank-2019-M1092-s001.mol

 21 23  0  0  0  0  0  0  0  0999 V2000
   -1.1818    0.9328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9282    0.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1032    0.1464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1531    0.9306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5136    1.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3501   -0.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1717   -0.6182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7428   -0.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6334    0.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9259    1.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6957   -1.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4142   -0.5189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7428    0.2782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2693   -1.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0943   -1.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3024    1.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3472   -0.3093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6737    1.7326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3543    1.6398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6946   -0.6496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2235   -0.6805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  4  1  0
  6 11  1  0
 11  7  1  0
  2 12  1  1
  2 13  1  6
 11 14  1  6
 11 15  1  1
  4 16  1  1
  3 17  1  1
 10 18  1  1
 10 19  1  6
  7 20  1  6
  6 21  1  6
M  END
>  <MOL_ID>
molbank-2019-M1092-s001

>  <DOI>
10.3390/M1092

$$$$

File : molbank-2019-M1091-s002.mol

 14 15  0  0  0  0  0  0  0  0999 V2000
   -2.0591   -0.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0591   -1.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3445   -1.6151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6300   -1.2026    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6300   -0.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3445    0.0349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0844    0.0349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7390   -0.4673    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5569   -0.3596    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0591    0.2949    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9514    1.1128    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2968    1.6151    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4789    1.5074    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0232    0.8529    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  7  1  0
M  END
>  <MOL_ID>
molbank-2019-M1091-s002

>  <DOI>
10.3390/M1091

$$$$

File : molbank-2019-M1090-s001.mol

 43 44  0  0  0  0  0  0  0  0999 V2000
   -1.3696    2.5964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9261    2.7228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0647    2.2233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2405    2.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5984    2.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0181    3.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4675    0.6868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0744    0.4543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1385    0.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0452    1.2166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7714    1.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6812    0.8594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9634    1.6320    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
    1.1763   -0.8516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7661   -0.4550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3885   -0.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1046   -1.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9156   -1.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7072   -0.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1023   -2.4336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3178   -2.8363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2885   -3.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6704   -2.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9412   -2.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8640   -2.6938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0235   -1.8869    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4308   -0.9074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7400    0.3696    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5405   -0.0378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3653   -0.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9246   -0.2465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7415   -0.8184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2438    1.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5250    0.1158    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0615    0.9133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5653    1.5666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2514    2.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4337    2.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9299    1.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9394   -1.7280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4352   -2.3801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6371   -1.7227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5653   -0.8628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  6
  2  3  1  0
  3  4  1  0
  5  4  1  0
  5  6  1  0
  2  6  1  0
  7  8  1  0
  8  9  1  0
 10  9  1  0
 10 11  1  0
  7 11  1  0
 13 12  1  6
 14 26  1  6
 15 16  1  0
 16 17  1  0
 18 17  1  0
 18 19  1  0
 15 19  1  0
 20 21  1  0
 21 22  1  0
 23 22  1  0
 23 24  1  0
 20 24  1  0
 26 25  1  6
 16 27  1  0
 15 28  1  0
  9 28  1  0
  8 29  1  0
 29 30  1  6
 27 31  1  1
 29 32  1  0
 28 33  1  0
 28 34  2  0
 33 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 33  1  0
 40 41  1  0
 40 42  1  0
 27 40  1  0
 32 42  1  0
 32 43  1  0
M  END
>  <MOL_ID>
molbank-2019-M1090-s001

>  <DOI>
10.3390/M1090

$$$$

File : molbank-2019-M1089-s002.mol

 52 51  0  0  0  0  0  0  0  0999 V2000
    0.5530   -1.3796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3387   -1.1281    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.3424   -0.3031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5589   -0.0447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0710   -0.7100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7525   -0.6603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2464   -1.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0308   -1.2988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7074   -1.8662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5309   -1.9159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8996   -2.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7231   -2.7036    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.1669   -3.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9655   -3.1919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0152   -2.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2474   -2.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5580   -1.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4762   -1.9933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3003   -1.9547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7457   -2.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5698   -2.6106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0152   -3.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9895    2.6846    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4020    1.9702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5770    3.3991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2750    2.2721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2750    1.4471    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5606    1.8596    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5606    2.6846    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4184    2.6846    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8309    3.3991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0059    1.9702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1329    2.2721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8474    1.8596    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1329    1.4471    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8474    2.6846    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7040    3.0971    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    0.3053    1.4451    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1072    0.7306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7178    2.1596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0198    1.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0198    0.2076    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7342    0.6201    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7342    1.4451    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1236    1.4451    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5361    2.1596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7111    0.7306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8381    1.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5526    0.6201    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8381    0.2076    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5526    1.4451    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4092    1.8576    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  2  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 12  1  0
 12 17  1  0
  8 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 33 30  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 30 31  2  0
 30 32  2  0
 30 37  1  0
 26 23  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 23 24  2  0
 23 25  2  0
 23 37  1  0
 48 45  1  0
 48 49  1  0
 48 50  1  0
 48 51  1  0
 45 46  2  0
 45 47  2  0
 45 52  1  0
 41 38  1  0
 41 42  1  0
 41 43  1  0
 41 44  1  0
 38 39  2  0
 38 40  2  0
 38 52  1  0
M  CHG  4   2   1  12   1  37  -1  52  -1
M  END
>  <MOL_ID>
molbank-2019-M1089-s002

>  <DOI>
10.3390/M1089

$$$$

File : molbank-2019-M1088-s001.mol

 28 31  0  0  0  0  0  0  0  0999 V2000
   -2.2306   -0.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4196   -1.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8186   -1.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0287   -1.5813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8397   -0.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4407   -0.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0497   -0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8316    0.1142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2096   -1.4919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6071   -1.0397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2848   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0470    0.2207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2222    0.2385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0638   -0.8412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2178   -1.6517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9967   -1.9236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6216   -1.3849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4676   -0.5744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6887   -0.3026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5462    0.8774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3647    0.7734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8639    1.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5448    2.1910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7264    2.2950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2271    1.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5928   -2.1903    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6216   -0.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3985   -2.2950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  1  8  1  0
  2  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  7  2  0
 11 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 12 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 15 26  1  0
  8 27  1  0
  9 28  1  0
M  END
>  <MOL_ID>
molbank-2019-M1088-s001

>  <DOI>
10.3390/M1088

$$$$

File : molbank-2019-M1087-s002.mol

 22 25  0  0  0  0  0  0  0  0999 V2000
   -0.6900   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0244   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0244   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6900   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4045   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1190   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8334   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8334   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1190   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4045   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6900    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2380    1.9049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7229    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2380    0.5701    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4534    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4534    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7389    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0244    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0244    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7389    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5479    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5479   -0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  1 10  1  0
  5 10  1  0
  4 11  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 12 16  2  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 17 16  1  0
 13 21  1  0
 11 19  1  0
  7 22  1  0
M  END
>  <MOL_ID>
molbank-2019-M1087-s002

>  <DOI>
10.3390/M1087

$$$$

File : molbank-2019-M1086-s005.mol

 13 13  0  0  0  0  0  0  0  0999 V2000
   -0.2356    0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2356   -0.0019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2340   -0.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7036   -0.0019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7036    0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2340    0.8115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2340    1.3537    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7036    0.8105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1716    0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1716    0.8105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1716    1.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2340   -0.8134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2340   -1.3537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  1  0
  1  8  1  0
 10 11  1  0
  5 10  1  0
 12 13  3  0
  3 12  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
M  END
>  <MOL_ID>
molbank-2019-M1086-s005

>  <DOI>
10.3390/M1086

$$$$

File : molbank-2019-M1086-s004.mol

 11 11  0  0  0  0  0  0  0  0999 V2000
   -0.6130    0.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6130   -0.0006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.3545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6130   -0.0006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6130    0.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2239    1.0599    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2239    1.0599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2239    1.7653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.7653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  1  0
  5  8  1  0
 10 11  3  0
  3 10  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  1  7  1  0
M  END
>  <MOL_ID>
molbank-2019-M1086-s004

>  <DOI>
10.3390/M1086

$$$$

File : molbank-2019-M1086-s003.mol

 12 12  0  0  0  0  0  0  0  0999 V2000
   -0.3586    0.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3586   -0.0008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3560   -0.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0705   -0.0008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0705    0.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3560    1.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0705    1.2354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7826    0.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7826    1.2354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7826    2.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3560   -1.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3560   -2.0577    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0
  1  7  1  0
  9 10  1  0
  5  9  1  0
 11 12  3  0
  3 11  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
M  END
>  <MOL_ID>
molbank-2019-M1086-s003

>  <DOI>
10.3390/M1086

$$$$

File : molbank-2019-M1086-s002.mol

 13 13  0  0  0  0  0  0  0  0999 V2000
   -0.3585    0.6166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3585   -0.2084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3561   -0.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0706   -0.2084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0706    0.6166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3561    1.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3561    1.8542    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0706    1.0277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7826    0.6166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7826    1.0277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7826    1.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3561   -1.4431    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0681   -1.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  1  0
  1  8  1  0
 10 11  1  0
  5 10  1  0
 12 13  1  0
  3 12  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
M  END
>  <MOL_ID>
molbank-2019-M1086-s002

>  <DOI>
10.3390/M1086

$$$$

File : molbank-2019-M1085-s003.mol

 15 15  0  0  0  0  0  0  0  0999 V2000
   -1.7862    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.6187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.8563    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  7  9  2  0
  8 10  1  0
  4 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 13 15  1  0
M  END
>  <MOL_ID>
molbank-2019-M1085-s003

>  <DOI>
10.3390/M1085

$$$$

File : molbank-2019-M1085-s002.mol

 16 17  0  0  0  0  0  0  0  0999 V2000
   -2.5006    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  2  0
 10 12  1  0
  9 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  2  0
M  END
>  <MOL_ID>
molbank-2019-M1085-s002

>  <DOI>
10.3390/M1085

$$$$

File : molbank-2019-M1084-s002.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 39 1 0 0
M  V30 BEGIN ATOM
M  V30 1 C -5.625490 2.051218 0.000000 0
M  V30 2 N -5.625490 1.226218 0.000000 0
M  V30 3 C -4.911018 0.813718 0.000000 0
M  V30 4 N -4.196548 1.226218 0.000000 0
M  V30 5 C -4.196548 2.051218 0.000000 0
M  V30 6 C -4.911018 2.463718 0.000000 0
M  V30 7 N -4.911018 -0.008418 0.000000 0
M  V30 8 Cl -6.337481 2.462286 0.000000 0
M  V30 9 Cl -4.911018 3.285854 0.000000 0
M  V30 10 Cl -3.484557 2.462286 0.000000 0
M  V30 11 C -5.625490 -0.420918 0.000000 0
M  V30 12 C -5.625490 -1.245918 0.000000 0
M  V30 13 N -4.911018 -1.658418 0.000000 0
M  V30 14 C -4.196548 -1.245918 0.000000 0
M  V30 15 C -4.196548 -0.420918 0.000000 0
M  V30 16 C -4.911018 -2.483418 0.000000 0
M  V30 17 C -4.196548 -2.895918 0.000000 0
M  V30 18 Cl -4.196548 -3.720918 0.000000 0
M  V30 19 C 0.624194 2.072349 0.000000 0
M  V30 20 N 0.624194 1.247349 0.000000 0
M  V30 21 C 1.338665 0.834849 0.000000 0
M  V30 22 N 2.053136 1.247349 0.000000 0
M  V30 23 C 2.053136 2.072349 0.000000 0
M  V30 24 C 1.338665 2.484849 0.000000 0
M  V30 25 Cl -0.087797 2.483417 0.000000 0
M  V30 26 Cl 1.338665 3.306985 0.000000 0
M  V30 27 N 2.765127 2.483417 0.000000 0
M  V30 28 C 3.479597 2.070917 0.000000 0
M  V30 29 C 4.194068 2.483417 0.000000 0
M  V30 30 N 4.194068 3.308417 0.000000 0
M  V30 31 C 3.479597 3.720918 0.000000 0
M  V30 32 C 2.765127 3.308417 0.000000 0
M  V30 33 C 4.908539 3.720917 0.000000 0
M  V30 34 C 5.623010 3.308417 0.000000 0
M  V30 35 Cl 6.337481 3.720917 0.000000 0
M  V30 36 C 1.338665 0.012714 0.000000 0
M  V30 37 N 1.338665 -0.809422 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 2 3 4
M  V30 4 1 4 5
M  V30 5 2 5 6
M  V30 6 1 6 1
M  V30 7 1 3 7
M  V30 8 1 1 8
M  V30 9 1 6 9
M  V30 10 1 5 10
M  V30 11 1 7 11
M  V30 12 1 11 12
M  V30 13 1 12 13
M  V30 14 1 13 14
M  V30 15 1 14 15
M  V30 16 1 15 7
M  V30 17 1 13 16
M  V30 18 1 16 17
M  V30 19 1 17 18
M  V30 20 3 36 37
M  V30 21 1 21 36
M  V30 22 2 19 20
M  V30 23 1 20 21
M  V30 24 2 21 22
M  V30 25 1 22 23
M  V30 26 2 23 24
M  V30 27 1 24 19
M  V30 28 1 19 25
M  V30 29 1 24 26
M  V30 30 1 23 27
M  V30 31 1 27 28
M  V30 32 1 28 29
M  V30 33 1 29 30
M  V30 34 1 30 31
M  V30 35 1 31 32
M  V30 36 1 32 27
M  V30 37 1 30 33
M  V30 38 1 33 34
M  V30 39 1 34 35
M  V30 END BOND
M  V30 BEGIN SGROUP
M  V30 1 SUP 1 ATOMS=(2 36 37) XBONDS=(1 21) LABEL=CN CSTATE=(4 21 0.000000 -
M  V30 0.822135 0)
M  V30 END SGROUP
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2019-M1084-s002

>  <DOI>
10.3390/M1084

$$$$

File : molbank-2019-M1083-s002.mol

 23 25  0  0  0  0  0  0  0  0999 V2000
   -1.2462   -0.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0970   -0.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7047   -0.4552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5180   -0.8045    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1282   -0.7348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0740   -0.3425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4303   -0.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5000    0.2201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1573   -1.0092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2752   -0.1558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2881    0.2400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6374    0.4267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9737    0.2176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3229    0.4044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3358    0.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9995    1.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6503    0.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9608   -0.1782    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6592    0.1953    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0371    0.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2924    0.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6592    0.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6307    0.0607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  3  1  0
  7  8  2  0
  5  9  2  0
  6 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 13 18  1  0
 14 19  1  0
  1 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23  1  1  0
M  END
>  <MOL_ID>
molbank-2019-M1083-s002

>  <DOI>
10.3390/M1083

$$$$

File : molbank-2019-M1083-s002-mod.mol

 23 25  0  0  0  0  0  0  0  0999 V2000
    2.7768    0.1934    0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4997    1.5765   -0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116    2.0193    0.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6064    3.6592   -0.2631 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0887    3.2436    0.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1189    1.9404    0.3478 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0100    1.2519    0.3732 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0461    0.0654    0.6453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0420    3.9971   -0.0119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3918    1.2827    0.6533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6563    1.3748    2.0913 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4532    2.4086    2.5904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7050    2.4973    3.9541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4943    3.5221    4.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0325    4.4570    3.5774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7829    4.3702    2.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9905    3.3529    1.7251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0296    1.3242    5.0410 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.8104    3.6351    6.1474 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0287   -0.3809    0.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8270   -1.7677    0.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4936   -1.9813    0.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8647   -0.8009    0.1063 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  3  1  0
  7  8  2  0
  5  9  2  0
  6 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 13 18  1  0
 14 19  1  0
  1 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23  1  1  0
M  END
>  <MOL_ID>
molbank-2019-M1083-s002-mod

>  <DOI>
10.3390/M1083

$$$$

File : molbank-2019-M1082-s001.mol

 14 13  0  0  0  0  0  0  0  0999 V2000
    9.9153    3.9500    5.6192 S      0
    8.3402    3.4782    3.1364 S      0
    6.2570    2.6825    5.2068 O      0
    5.9496    4.7542    5.9978 O      0
    9.7931    3.2124    4.1359 C      0
    7.3453    4.5514    4.1484 C      0
    6.4819    3.8750    5.1787 C      0
   10.7100    2.4335    3.5591 N      0
   10.3385    1.7464    2.1738 C      0
   10.4666    0.2277    2.2741 C      0
   11.1606    2.3153    1.0353 C      0
   12.0378    2.1129    3.9510 C      0
   12.8827    3.3844    4.0599 C      0
   12.0500    1.2972    5.2504 C      0
  1  5  1
  2  5  1
  2  6  1
  3  7  1
  4  7  1
  5  8  1
  6  7  1
  8  9  1
  8 12  1
  9 10  1
  9 11  1
 12 13  1
 12 14  1
M  END
>  <MOL_ID>
molbank-2019-M1082-s001

>  <DOI>
10.3390/M1082

$$$$

File : molbank-2019-M1081-s002.mol

 16 17  0  0  0  0  0  0  0  0999 V2000
   -0.2166   -0.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0430   -1.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6216   -1.5426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2920   -1.0616    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0416   -0.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8291   -1.3041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4390   -0.7483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2251   -0.9986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8350   -0.4429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5305    0.3891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2006    1.1422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6878    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5050    1.7139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8350    0.9606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3477    0.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4014   -1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  2  6  1  0
  6  7  2  0
  8  9  2  0
  7  8  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 10 15  1  0
  5 10  1  0
  8 16  1  0
M  END
>  <MOL_ID>
molbank-2019-M1081-s002

>  <DOI>
10.3390/M1081

$$$$

File : molbank-2019-M1081-s002-mod.mol

 16 17  0  0  0  0  0  0  0  0999 V2000
   -1.2182    6.1634    0.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6978    7.4333    0.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6419    7.2913    0.0376 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9680    6.1275    0.0324 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0702    5.3283    0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4482    8.6906    0.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7873    9.8747    0.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5100   11.0857    0.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7243   11.0680    0.0894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0501    3.8439    0.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1642    3.1613    0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1772    1.7812    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0126    1.0758    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2211    1.7485    0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2455    3.1285    0.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7755   12.4016    0.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  2  6  1  0
  6  7  2  0
  8  9  2  0
  7  8  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 10 15  1  0
  5 10  1  0
  8 16  1  0
M  END
>  <MOL_ID>
molbank-2019-M1081-s002-mod

>  <DOI>
10.3390/M1081

$$$$

File : molbank-2019-M1080-s002.mol

 27 29  0  0  0  0  0  0  0  0999 V2000
   -4.0501   -0.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0501   -1.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3356   -2.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6212   -1.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6212   -0.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3356   -0.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1922   -1.6471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1922   -0.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9067   -0.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9067    0.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1947    0.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4802    0.4139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1947    1.6486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9067    2.0596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4827    2.0596    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    0.3448    0.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7558   -0.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7558    1.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3448   -1.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5780   -0.2981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5780    1.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9905    0.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8155    0.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2280    1.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8155    1.8404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9905    1.8404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0501    1.1259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  4  7  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 13 15  1  0
 12 16  1  0
 16 17  1  0
 16 18  2  0
 17 19  1  0
 17 20  2  0
 18 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 24 27  1  0
M  CHG  1  15   1
M  END
>  <MOL_ID>
molbank-2019-M1080-s002

>  <DOI>
10.3390/M1080

$$$$

File : molbank-2019-M1079-s002.mol

 33 36  0  0  0  0  0  0  0  0999 V2000
   -3.9805    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9805    1.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3150    0.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6496    1.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6496    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3150    2.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9841    0.7119    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3186    1.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6532    0.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3186    1.8646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6532   -0.0565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0123   -0.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6778   -0.0565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6778    0.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0123    1.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6460    2.2488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3114    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4086   -0.2939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8602    0.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4086    0.9494    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6452   -1.0222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1328   -1.5913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3694   -2.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6260    0.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0102   -0.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7786   -0.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1628    0.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7786    0.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0102    0.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1615    1.6564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9286    0.3277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7786    2.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3114    0.9909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15  9  2  0
  1 16  1  0
 16 17  1  0
 13 18  1  0
 18 19  1  0
 19 20  2  0
 20 14  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 19 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 28 30  1  0
 27 31  1  0
 30 32  1  0
 31 33  1  0
M  END
>  <MOL_ID>
molbank-2019-M1079-s002

>  <DOI>
10.3390/M1079

$$$$

File : molbank-2019-M1078-s010.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 42 46 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C -5.063178 -0.882456 0.000000 0
M  V30 2 C -5.063178 -1.707457 0.000000 0
M  V30 3 C -4.348705 -2.119957 0.000000 0
M  V30 4 C -3.634233 -1.707457 0.000000 0
M  V30 5 C -3.634233 -0.882456 0.000000 0
M  V30 6 C -4.348705 -0.469956 0.000000 0
M  V30 7 C -2.919761 -2.119957 0.000000 0
M  V30 8 C -2.205289 -1.707457 0.000000 0
M  V30 9 C -2.205289 -0.882456 0.000000 0
M  V30 10 C -2.919761 -0.469956 0.000000 0
M  V30 11 C -1.490818 -0.469956 0.000000 0
M  V30 12 C -1.490818 0.355046 0.000000 0
M  V30 13 C -2.205289 0.767547 0.000000 0
M  V30 14 C -2.919761 0.355046 0.000000 0
M  V30 15 C -0.776345 -0.882456 0.000000 0
M  V30 16 C -0.061874 -0.469956 0.000000 0
M  V30 17 C -0.061874 0.355046 0.000000 0
M  V30 18 C -0.776345 0.767547 0.000000 0
M  V30 19 C 0.652599 -0.057454 0.000000 0
M  V30 20 C -4.761206 -2.834429 0.000000 0
M  V30 21 C -3.936205 -2.834429 0.000000 0
M  V30 22 C -3.634233 -0.057454 0.000000 0
M  V30 23 C -2.205289 -0.057454 0.000000 0
M  V30 24 C -1.490818 -1.294956 0.000000 0
M  V30 25 O -5.653899 -2.078707 0.000000 0
M  V30 26 H -3.634233 -2.532458 0.000000 0
M  V30 27 H -2.919761 -1.294956 0.000000 0
M  V30 28 H -0.776345 -0.057454 0.000000 0
M  V30 29 C 0.652598 0.767547 0.000000 0
M  V30 30 C 0.652598 1.592548 0.000000 0
M  V30 31 C -0.056815 2.005048 0.000000 0
M  V30 32 C -0.776345 1.592548 0.000000 0
M  V30 33 O 0.652599 -0.882455 0.000000 0
M  V30 34 N 1.367070 0.355046 0.000000 0
M  V30 35 C 2.081542 -0.057454 0.000000 0
M  V30 36 C 2.796013 0.355046 0.000000 0
M  V30 37 N 3.510485 -0.057454 0.000000 0
M  V30 38 C 4.224956 0.355046 0.000000 0
M  V30 39 C 4.939427 -0.057454 0.000000 0
M  V30 40 N 5.653899 0.355046 0.000000 0
M  V30 41 C -0.054273 2.834429 0.000000 0
M  V30 42 C -1.493981 2.008335 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 3 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 1 6 1
M  V30 7 1 4 7
M  V30 8 1 7 8
M  V30 9 1 8 9
M  V30 10 1 9 10
M  V30 11 1 10 5
M  V30 12 1 9 11
M  V30 13 1 11 12
M  V30 14 2 12 13
M  V30 15 1 13 14
M  V30 16 1 14 10
M  V30 17 1 11 15
M  V30 18 1 15 16
M  V30 19 1 16 17
M  V30 20 1 17 18
M  V30 21 1 18 12
M  V30 22 1 17 19 CFG=1
M  V30 23 1 3 20
M  V30 24 1 3 21
M  V30 25 1 5 22 CFG=1
M  V30 26 1 9 23 CFG=1
M  V30 27 1 11 24 CFG=3
M  V30 28 2 2 25
M  V30 29 1 4 26 CFG=3
M  V30 30 1 10 27 CFG=3
M  V30 31 1 18 28 CFG=1
M  V30 32 1 17 29
M  V30 33 1 29 30
M  V30 34 1 30 31
M  V30 35 1 31 32
M  V30 36 1 32 18
M  V30 37 2 19 33
M  V30 38 1 19 34
M  V30 39 1 34 35
M  V30 40 1 35 36
M  V30 41 1 36 37
M  V30 42 1 37 38
M  V30 43 1 38 39
M  V30 44 1 39 40
M  V30 45 1 31 41 CFG=3
M  V30 46 1 32 42 CFG=1
M  V30 END BOND
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2019-M1078-s010

>  <DOI>
10.3390/M1078

$$$$

File : molbank-2019-M1078-s009.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 42 46 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C -5.063178 -0.863731 0.000000 0
M  V30 2 C -5.063178 -1.688732 0.000000 0
M  V30 3 C -4.348705 -2.101232 0.000000 0
M  V30 4 C -3.634233 -1.688732 0.000000 0
M  V30 5 C -3.634233 -0.863731 0.000000 0
M  V30 6 C -4.348705 -0.451231 0.000000 0
M  V30 7 C -2.919761 -2.101232 0.000000 0
M  V30 8 C -2.205289 -1.688732 0.000000 0
M  V30 9 C -2.205289 -0.863731 0.000000 0
M  V30 10 C -2.919761 -0.451231 0.000000 0
M  V30 11 C -1.490818 -0.451231 0.000000 0
M  V30 12 C -1.490818 0.373771 0.000000 0
M  V30 13 C -2.205289 0.786272 0.000000 0
M  V30 14 C -2.919761 0.373771 0.000000 0
M  V30 15 C -0.776345 -0.863731 0.000000 0
M  V30 16 C -0.061874 -0.451231 0.000000 0
M  V30 17 C -0.061874 0.373771 0.000000 0
M  V30 18 C -0.776345 0.786272 0.000000 0
M  V30 19 C 0.652599 -0.038729 0.000000 0
M  V30 20 C -4.761206 -2.815704 0.000000 0
M  V30 21 C -3.936205 -2.815704 0.000000 0
M  V30 22 C -3.634233 -0.038729 0.000000 0
M  V30 23 C -2.205289 -0.038729 0.000000 0
M  V30 24 C -1.490818 -1.276231 0.000000 0
M  V30 25 O -5.653899 -2.059982 0.000000 0
M  V30 26 H -3.634233 -2.513733 0.000000 0
M  V30 27 H -2.919761 -1.276231 0.000000 0
M  V30 28 H -0.776345 -0.038729 0.000000 0
M  V30 29 C 0.652598 0.786272 0.000000 0
M  V30 30 C 0.652598 1.611273 0.000000 0
M  V30 31 C -0.056815 2.023773 0.000000 0
M  V30 32 C -0.776345 1.611273 0.000000 0
M  V30 33 O 0.652599 -0.863730 0.000000 0
M  V30 34 N 1.367070 0.373771 0.000000 0
M  V30 35 C 2.081542 -0.038729 0.000000 0
M  V30 36 C 2.796013 0.373771 0.000000 0
M  V30 37 N 3.510485 -0.038729 0.000000 0
M  V30 38 C 4.224956 0.373771 0.000000 0
M  V30 39 C 4.939427 -0.038729 0.000000 0
M  V30 40 N 5.653899 0.373771 0.000000 0
M  V30 41 C -0.530708 2.815704 0.000000 0
M  V30 42 C 0.438667 2.795079 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 3 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 1 6 1
M  V30 7 1 4 7
M  V30 8 1 7 8
M  V30 9 1 8 9
M  V30 10 1 9 10
M  V30 11 1 10 5
M  V30 12 1 9 11
M  V30 13 1 11 12
M  V30 14 2 12 13
M  V30 15 1 13 14
M  V30 16 1 14 10
M  V30 17 1 11 15
M  V30 18 1 15 16
M  V30 19 1 16 17
M  V30 20 1 17 18
M  V30 21 1 18 12
M  V30 22 1 17 19 CFG=1
M  V30 23 1 3 20
M  V30 24 1 3 21
M  V30 25 1 5 22 CFG=1
M  V30 26 1 9 23 CFG=1
M  V30 27 1 11 24 CFG=3
M  V30 28 2 2 25
M  V30 29 1 4 26 CFG=3
M  V30 30 1 10 27 CFG=3
M  V30 31 1 18 28 CFG=1
M  V30 32 1 17 29
M  V30 33 1 29 30
M  V30 34 1 30 31
M  V30 35 1 31 32
M  V30 36 1 32 18
M  V30 37 2 19 33
M  V30 38 1 19 34
M  V30 39 1 34 35
M  V30 40 1 35 36
M  V30 41 1 36 37
M  V30 42 1 37 38
M  V30 43 1 38 39
M  V30 44 1 39 40
M  V30 45 1 31 41
M  V30 46 1 31 42
M  V30 END BOND
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2019-M1078-s009

>  <DOI>
10.3390/M1078

$$$$

File : molbank-2019-M1078-s008.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 44 47 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C -3.631289 -1.650001 0.000000 0
M  V30 2 C -3.631289 -0.825000 0.000000 0
M  V30 3 C -2.916817 -2.062502 0.000000 0
M  V30 4 C -2.202346 -1.650001 0.000000 0
M  V30 5 C -2.202346 -0.825000 0.000000 0
M  V30 6 C -2.916817 -0.412500 0.000000 0
M  V30 7 C -1.487874 -0.412500 0.000000 0
M  V30 8 C -1.487874 0.412500 0.000000 0
M  V30 9 C -2.202346 0.825001 0.000000 0
M  V30 10 C -2.916817 0.412500 0.000000 0
M  V30 11 C -0.773403 -0.825000 0.000000 0
M  V30 12 C -0.058932 -0.412500 0.000000 0
M  V30 13 C -0.058932 0.412500 0.000000 0
M  V30 14 C -0.773403 0.825001 0.000000 0
M  V30 15 C 0.655540 0.000000 0.000000 0
M  V30 16 C -3.631289 0.000000 0.000000 0
M  V30 17 C -2.202346 0.000000 0.000000 0
M  V30 18 C -1.487874 -1.237500 0.000000 0
M  V30 19 H -3.631289 -2.475002 0.000000 0
M  V30 20 H -2.916817 -1.237500 0.000000 0
M  V30 21 H -0.773403 0.000000 0.000000 0
M  V30 22 N 1.238904 0.583364 0.000000 0
M  V30 23 C 1.822268 0.000000 0.000000 0
M  V30 24 C 2.405631 0.583364 0.000000 0
M  V30 25 C 2.988994 0.000000 0.000000 0
M  V30 26 N 3.572359 0.583364 0.000000 0
M  V30 27 C 4.155722 0.000000 0.000000 0
M  V30 28 C 4.739086 0.583364 0.000000 0
M  V30 29 C 5.322449 0.000000 0.000000 0
M  V30 30 C 5.905812 0.583364 0.000000 0
M  V30 31 N 6.489175 0.000000 0.000000 0
M  V30 32 C 0.655539 0.825001 0.000000 0
M  V30 33 C 0.655539 1.650001 0.000000 0
M  V30 34 C -0.058932 2.062502 0.000000 0
M  V30 35 C -0.773403 1.650001 0.000000 0
M  V30 36 C -1.487875 2.062501 0.000000 0
M  V30 37 C -4.345761 -0.412500 0.000000 0
M  V30 38 C -5.060232 -0.825000 0.000000 0
M  V30 39 C -5.060232 -1.650001 0.000000 0
M  V30 40 C -4.345761 -2.062502 0.000000 0
M  V30 41 C -4.345761 -2.887503 0.000000 0
M  V30 42 C -5.774704 -0.412500 0.000000 0
M  V30 43 N -6.489175 -0.825000 0.000000 0
M  V30 44 C -0.058932 2.887503 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 3 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 1 6 2
M  V30 7 1 5 7
M  V30 8 1 7 8
M  V30 9 2 8 9
M  V30 10 1 9 10
M  V30 11 1 10 6
M  V30 12 1 7 11
M  V30 13 1 11 12
M  V30 14 1 12 13
M  V30 15 1 13 14
M  V30 16 1 14 8
M  V30 17 1 13 15 CFG=1
M  V30 18 1 2 16 CFG=1
M  V30 19 1 5 17 CFG=1
M  V30 20 1 7 18 CFG=3
M  V30 21 1 1 19 CFG=3
M  V30 22 1 6 20 CFG=3
M  V30 23 1 14 21 CFG=1
M  V30 24 2 15 22
M  V30 25 1 22 23
M  V30 26 1 23 24
M  V30 27 1 24 25
M  V30 28 1 25 26
M  V30 29 1 26 27
M  V30 30 1 27 28
M  V30 31 1 28 29
M  V30 32 1 29 30
M  V30 33 1 30 31
M  V30 34 1 13 32
M  V30 35 1 32 33
M  V30 36 1 33 34
M  V30 37 1 34 35
M  V30 38 1 35 14
M  V30 39 1 35 36 CFG=1
M  V30 40 1 2 37
M  V30 41 1 37 38
M  V30 42 1 39 40
M  V30 43 1 40 1
M  V30 44 2 40 41
M  V30 45 1 38 42
M  V30 46 1 42 43
M  V30 47 1 34 44 CFG=3
M  V30 END BOND
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2019-M1078-s008

>  <DOI>
10.3390/M1078

$$$$

File : molbank-2019-M1078-s007.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C -2.857888 -0.940199 0.000000 0
M  V30 2 C -2.857888 -1.765200 0.000000 0
M  V30 3 C -2.143415 -2.177700 0.000000 0
M  V30 4 C -1.428943 -1.765200 0.000000 0
M  V30 5 C -1.428943 -0.940199 0.000000 0
M  V30 6 C -2.143415 -0.527699 0.000000 0
M  V30 7 C -0.714471 -2.177700 0.000000 0
M  V30 8 C 0.000000 -1.765200 0.000000 0
M  V30 9 C 0.000000 -0.940199 0.000000 0
M  V30 10 C -0.714471 -0.527699 0.000000 0
M  V30 11 C 0.714472 -0.527699 0.000000 0
M  V30 12 C 0.714472 0.297302 0.000000 0
M  V30 13 C 0.000000 0.709804 0.000000 0
M  V30 14 C -0.714471 0.297302 0.000000 0
M  V30 15 C 1.428945 -0.940199 0.000000 0
M  V30 16 C 2.143417 -0.527699 0.000000 0
M  V30 17 C 2.143417 0.297302 0.000000 0
M  V30 18 C 1.428945 0.709804 0.000000 0
M  V30 19 C 2.857888 -0.115198 0.000000 0
M  V30 20 C -1.428943 -0.115198 0.000000 0
M  V30 21 C 0.000000 -0.115198 0.000000 0
M  V30 22 C 0.714472 -1.352699 0.000000 0
M  V30 23 H -1.428943 -2.590202 0.000000 0
M  V30 24 H -0.714471 -1.352699 0.000000 0
M  V30 25 H 1.428945 -0.115198 0.000000 0
M  V30 26 C 2.857888 0.709804 0.000000 0
M  V30 27 C 2.857888 1.534805 0.000000 0
M  V30 28 C 2.143417 1.947305 0.000000 0
M  V30 29 C 1.428945 1.534805 0.000000 0
M  V30 30 C 0.714472 1.947305 0.000000 0
M  V30 31 C 2.143417 2.772306 0.000000 0
M  V30 32 O 3.572360 0.297303 0.000000 0
M  V30 33 O -3.572360 -2.177702 0.000000 0
M  V30 34 C -2.599420 -2.772306 0.000000 0
M  V30 35 C -1.712545 -2.772306 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 2 3
M  V30 2 1 3 4
M  V30 3 1 4 5
M  V30 4 1 5 6
M  V30 5 1 6 1
M  V30 6 1 4 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 5
M  V30 11 1 9 11
M  V30 12 1 11 12
M  V30 13 2 12 13
M  V30 14 1 13 14
M  V30 15 1 14 10
M  V30 16 1 11 15
M  V30 17 1 15 16
M  V30 18 1 16 17
M  V30 19 1 17 18
M  V30 20 1 18 12
M  V30 21 1 17 19 CFG=1
M  V30 22 1 5 20 CFG=1
M  V30 23 1 9 21 CFG=1
M  V30 24 1 11 22 CFG=3
M  V30 25 1 4 23 CFG=3
M  V30 26 1 10 24 CFG=3
M  V30 27 1 18 25 CFG=1
M  V30 28 1 17 26
M  V30 29 1 26 27
M  V30 30 1 27 28
M  V30 31 1 28 29
M  V30 32 1 29 18
M  V30 33 1 29 30 CFG=1
M  V30 34 1 28 31 CFG=3
M  V30 35 1 19 32
M  V30 36 2 2 33
M  V30 37 1 2 1
M  V30 38 1 3 34
M  V30 39 1 3 35
M  V30 END BOND
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2019-M1078-s007

>  <DOI>
10.3390/M1078

$$$$

File : molbank-2019-M1078-s006.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C -2.857888 -0.911018 0.000000 0
M  V30 2 C -2.857888 -1.736020 0.000000 0
M  V30 3 C -2.143415 -2.148520 0.000000 0
M  V30 4 C -1.428943 -1.736020 0.000000 0
M  V30 5 C -1.428943 -0.911018 0.000000 0
M  V30 6 C -2.143415 -0.498518 0.000000 0
M  V30 7 C -0.714471 -2.148520 0.000000 0
M  V30 8 C 0.000000 -1.736020 0.000000 0
M  V30 9 C 0.000000 -0.911018 0.000000 0
M  V30 10 C -0.714471 -0.498518 0.000000 0
M  V30 11 C 0.714472 -0.498518 0.000000 0
M  V30 12 C 0.714472 0.326483 0.000000 0
M  V30 13 C 0.000000 0.738984 0.000000 0
M  V30 14 C -0.714471 0.326483 0.000000 0
M  V30 15 C 1.428945 -0.911018 0.000000 0
M  V30 16 C 2.143417 -0.498518 0.000000 0
M  V30 17 C 2.143417 0.326483 0.000000 0
M  V30 18 C 1.428945 0.738984 0.000000 0
M  V30 19 C 2.857888 -0.086017 0.000000 0
M  V30 20 C -1.428943 -0.086017 0.000000 0
M  V30 21 C 0.000000 -0.086017 0.000000 0
M  V30 22 C 0.714472 -1.323519 0.000000 0
M  V30 23 H -1.428943 -2.561021 0.000000 0
M  V30 24 H -0.714471 -1.323519 0.000000 0
M  V30 25 H 1.428945 -0.086017 0.000000 0
M  V30 26 C 2.857888 0.738984 0.000000 0
M  V30 27 C 2.857888 1.563986 0.000000 0
M  V30 28 C 2.143417 1.976486 0.000000 0
M  V30 29 C 1.428945 1.563986 0.000000 0
M  V30 30 O 3.572360 0.326484 0.000000 0
M  V30 31 O -3.572360 -2.148521 0.000000 0
M  V30 32 C -2.599420 -2.743125 0.000000 0
M  V30 33 C -1.712545 -2.743125 0.000000 0
M  V30 34 C 1.814330 2.743125 0.000000 0
M  V30 35 C 2.618705 2.722500 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 2 3
M  V30 2 1 3 4
M  V30 3 1 4 5
M  V30 4 1 5 6
M  V30 5 1 6 1
M  V30 6 1 4 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 5
M  V30 11 1 9 11
M  V30 12 1 11 12
M  V30 13 2 12 13
M  V30 14 1 13 14
M  V30 15 1 14 10
M  V30 16 1 11 15
M  V30 17 1 15 16
M  V30 18 1 16 17
M  V30 19 1 17 18
M  V30 20 1 18 12
M  V30 21 1 17 19 CFG=1
M  V30 22 1 5 20 CFG=1
M  V30 23 1 9 21 CFG=1
M  V30 24 1 11 22 CFG=3
M  V30 25 1 4 23 CFG=3
M  V30 26 1 10 24 CFG=3
M  V30 27 1 18 25 CFG=1
M  V30 28 1 17 26
M  V30 29 1 26 27
M  V30 30 1 27 28
M  V30 31 1 28 29
M  V30 32 1 29 18
M  V30 33 1 19 30
M  V30 34 2 2 31
M  V30 35 1 2 1
M  V30 36 1 3 32
M  V30 37 1 3 33
M  V30 38 1 28 34
M  V30 39 1 28 35
M  V30 END BOND
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2019-M1078-s006

>  <DOI>
10.3390/M1078

$$$$

File : molbank-2019-M1078-s005.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C -2.500652 -0.825001 0.000000 0
M  V30 2 C -2.500652 -1.650003 0.000000 0
M  V30 3 C -1.786180 -2.062503 0.000000 0
M  V30 4 C -1.071708 -1.650003 0.000000 0
M  V30 5 C -1.071708 -0.825001 0.000000 0
M  V30 6 C -1.786180 -0.412501 0.000000 0
M  V30 7 C -0.357236 -2.062503 0.000000 0
M  V30 8 C 0.357236 -1.650003 0.000000 0
M  V30 9 C 0.357236 -0.825001 0.000000 0
M  V30 10 C -0.357236 -0.412501 0.000000 0
M  V30 11 C 1.071707 -0.412501 0.000000 0
M  V30 12 C 1.071707 0.412500 0.000000 0
M  V30 13 C 0.357236 0.825001 0.000000 0
M  V30 14 C -0.357236 0.412500 0.000000 0
M  V30 15 C 1.786180 -0.825001 0.000000 0
M  V30 16 C 2.500652 -0.412501 0.000000 0
M  V30 17 C 2.500652 0.412500 0.000000 0
M  V30 18 C 1.786180 0.825001 0.000000 0
M  V30 19 C 3.215124 -0.000000 0.000000 0
M  V30 20 C -1.071708 -0.000000 0.000000 0
M  V30 21 C 0.357236 -0.000000 0.000000 0
M  V30 22 C 1.071707 -1.237502 0.000000 0
M  V30 23 H -1.071708 -2.475004 0.000000 0
M  V30 24 H -0.357236 -1.237502 0.000000 0
M  V30 25 H 1.786180 -0.000000 0.000000 0
M  V30 26 C 3.215123 0.825001 0.000000 0
M  V30 27 C 3.215123 1.650003 0.000000 0
M  V30 28 C 2.500652 2.062503 0.000000 0
M  V30 29 C 1.786180 1.650003 0.000000 0
M  V30 30 C 1.071707 2.062503 0.000000 0
M  V30 31 C -1.786180 -2.887503 0.000000 0
M  V30 32 C -3.215124 -0.412501 0.000000 0
M  V30 33 C 2.500652 2.887503 0.000000 0
M  V30 34 O 3.929595 0.412501 0.000000 0
M  V30 35 N -3.929595 -0.825001 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 2 3
M  V30 2 1 3 4
M  V30 3 1 4 5
M  V30 4 1 5 6
M  V30 5 1 6 1
M  V30 6 1 4 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 5
M  V30 11 1 9 11
M  V30 12 1 11 12
M  V30 13 2 12 13
M  V30 14 1 13 14
M  V30 15 1 14 10
M  V30 16 1 11 15
M  V30 17 1 15 16
M  V30 18 1 16 17
M  V30 19 1 17 18
M  V30 20 1 18 12
M  V30 21 1 17 19 CFG=1
M  V30 22 1 5 20 CFG=1
M  V30 23 1 9 21 CFG=1
M  V30 24 1 11 22 CFG=3
M  V30 25 1 4 23 CFG=3
M  V30 26 1 10 24 CFG=3
M  V30 27 1 18 25 CFG=1
M  V30 28 1 17 26
M  V30 29 1 26 27
M  V30 30 1 27 28
M  V30 31 1 28 29
M  V30 32 1 29 18
M  V30 33 1 29 30 CFG=1
M  V30 34 2 3 31
M  V30 35 1 1 32
M  V30 36 1 28 33 CFG=3
M  V30 37 1 19 34
M  V30 38 1 32 35
M  V30 END BOND
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2019-M1078-s005

>  <DOI>
10.3390/M1078

$$$$

File : molbank-2019-M1078-s004.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 39 1 0 0
M  V30 BEGIN ATOM
M  V30 1 C -2.500652 -0.825001 0.000000 0
M  V30 2 C -2.500652 -1.650003 0.000000 0
M  V30 3 C -1.786180 -2.062503 0.000000 0
M  V30 4 C -1.071708 -1.650003 0.000000 0
M  V30 5 C -1.071708 -0.825001 0.000000 0
M  V30 6 C -1.786180 -0.412501 0.000000 0
M  V30 7 C -0.357236 -2.062503 0.000000 0
M  V30 8 C 0.357236 -1.650003 0.000000 0
M  V30 9 C 0.357236 -0.825001 0.000000 0
M  V30 10 C -0.357236 -0.412501 0.000000 0
M  V30 11 C 1.071707 -0.412501 0.000000 0
M  V30 12 C 1.071707 0.412500 0.000000 0
M  V30 13 C 0.357236 0.825001 0.000000 0
M  V30 14 C -0.357236 0.412500 0.000000 0
M  V30 15 C 1.786180 -0.825001 0.000000 0
M  V30 16 C 2.500652 -0.412501 0.000000 0
M  V30 17 C 2.500652 0.412500 0.000000 0
M  V30 18 C 1.786180 0.825001 0.000000 0
M  V30 19 C 3.215124 -0.000000 0.000000 0
M  V30 20 C -1.071708 -0.000000 0.000000 0
M  V30 21 C 0.357236 -0.000000 0.000000 0
M  V30 22 C 1.071707 -1.237502 0.000000 0
M  V30 23 H -1.071708 -2.475004 0.000000 0
M  V30 24 H -0.357236 -1.237502 0.000000 0
M  V30 25 H 1.786180 -0.000000 0.000000 0
M  V30 26 C 3.215123 0.825001 0.000000 0
M  V30 27 C 3.215123 1.650003 0.000000 0
M  V30 28 C 2.500652 2.062503 0.000000 0
M  V30 29 C 1.786180 1.650003 0.000000 0
M  V30 30 C 1.071707 2.062503 0.000000 0
M  V30 31 C -1.786180 -2.887503 0.000000 0
M  V30 32 C 2.500652 2.887503 0.000000 0
M  V30 33 O 3.929595 0.412501 0.000000 0
M  V30 34 O 3.215124 -0.825001 0.000000 0
M  V30 35 C -3.215124 -0.412501 0.000000 0
M  V30 36 N -3.929595 -0.000001 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 3 35 36
M  V30 2 1 1 35
M  V30 3 1 2 3
M  V30 4 1 3 4
M  V30 5 1 4 5
M  V30 6 1 5 6
M  V30 7 1 6 1
M  V30 8 1 4 7
M  V30 9 1 7 8
M  V30 10 1 8 9
M  V30 11 1 9 10
M  V30 12 1 10 5
M  V30 13 1 9 11
M  V30 14 1 11 12
M  V30 15 2 12 13
M  V30 16 1 13 14
M  V30 17 1 14 10
M  V30 18 1 11 15
M  V30 19 1 15 16
M  V30 20 1 16 17
M  V30 21 1 17 18
M  V30 22 1 18 12
M  V30 23 1 17 19 CFG=1
M  V30 24 1 5 20 CFG=1
M  V30 25 1 9 21 CFG=1
M  V30 26 1 11 22 CFG=3
M  V30 27 1 4 23 CFG=3
M  V30 28 1 10 24 CFG=3
M  V30 29 1 18 25 CFG=1
M  V30 30 1 17 26
M  V30 31 1 26 27
M  V30 32 1 27 28
M  V30 33 1 28 29
M  V30 34 1 29 18
M  V30 35 1 29 30 CFG=1
M  V30 36 2 3 31
M  V30 37 1 28 32 CFG=3
M  V30 38 1 19 33
M  V30 39 2 19 34
M  V30 END BOND
M  V30 BEGIN SGROUP
M  V30 1 SUP 1 ATOMS=(2 35 36) XBONDS=(1 2) LABEL="^CN" CSTATE=(4 2 0.714471 -
M  V30 -0.412500 0)
M  V30 END SGROUP
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2019-M1078-s004

>  <DOI>
10.3390/M1078

$$$$

File : molbank-2019-M1078-s003.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 45 49 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C -4.156592 -1.709645 0.000000 0
M  V30 2 C -4.156592 -0.884644 0.000000 0
M  V30 3 C -3.442120 -2.122146 0.000000 0
M  V30 4 C -2.727649 -1.709645 0.000000 0
M  V30 5 C -2.727649 -0.884644 0.000000 0
M  V30 6 C -3.442120 -0.472144 0.000000 0
M  V30 7 C -2.013177 -0.472144 0.000000 0
M  V30 8 C -2.013177 0.352856 0.000000 0
M  V30 9 C -2.727649 0.765357 0.000000 0
M  V30 10 C -3.442120 0.352856 0.000000 0
M  V30 11 C -1.298706 -0.884644 0.000000 0
M  V30 12 C -0.584234 -0.472144 0.000000 0
M  V30 13 C -0.584234 0.352856 0.000000 0
M  V30 14 C -1.298706 0.765357 0.000000 0
M  V30 15 C 0.028860 0.904890 0.000000 0
M  V30 16 C -0.306697 1.658565 0.000000 0
M  V30 17 C -1.127179 1.572329 0.000000 0
M  V30 18 C 0.130238 -0.059644 0.000000 0
M  V30 19 C -4.156592 -0.059644 0.000000 0
M  V30 20 C -2.727649 -0.059644 0.000000 0
M  V30 21 C -2.013177 -1.297144 0.000000 0
M  V30 22 H -4.156592 -2.534646 0.000000 0
M  V30 23 H -3.442120 -1.297144 0.000000 0
M  V30 24 H -2.013177 1.177857 0.000000 0
M  V30 25 H -1.298706 -0.059644 0.000000 0
M  V30 26 N 0.713601 0.523720 0.000000 0
M  V30 27 C 1.296965 -0.059644 0.000000 0
M  V30 28 C 1.880328 0.523720 0.000000 0
M  V30 29 C 2.463692 -0.059644 0.000000 0
M  V30 30 N 3.047056 0.523720 0.000000 0
M  V30 31 C 3.630419 -0.059644 0.000000 0
M  V30 32 C 4.213783 0.523720 0.000000 0
M  V30 33 C 4.797146 -0.059644 0.000000 0
M  V30 34 C 5.380510 0.523720 0.000000 0
M  V30 35 N 5.963873 -0.059644 0.000000 0
M  V30 36 C -4.801603 -0.370265 0.000000 0
M  V30 37 C -5.605919 -0.553844 0.000000 0
M  V30 38 C -5.963873 -1.297144 0.000000 0
M  V30 39 N -5.605919 -2.040444 0.000000 0
M  V30 40 C -4.801603 -2.224025 0.000000 0
M  V30 41 C -5.116012 -2.970046 0.000000 0
M  V30 42 C -4.232162 -2.906914 0.000000 0
M  V30 43 C -1.679212 2.185424 0.000000 0
M  V30 44 C -1.424273 2.970046 0.000000 0
M  V30 45 C -2.486185 2.013896 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 3 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 1 6 2
M  V30 7 1 5 7
M  V30 8 1 7 8
M  V30 9 1 8 9
M  V30 10 1 9 10
M  V30 11 1 10 6
M  V30 12 1 7 11
M  V30 13 1 11 12
M  V30 14 1 12 13
M  V30 15 1 13 14
M  V30 16 1 14 8
M  V30 17 1 13 15
M  V30 18 1 15 16
M  V30 19 1 16 17
M  V30 20 1 17 14
M  V30 21 1 13 18 CFG=1
M  V30 22 1 2 19 CFG=1
M  V30 23 1 5 20 CFG=1
M  V30 24 1 7 21 CFG=3
M  V30 25 1 1 22 CFG=3
M  V30 26 1 6 23 CFG=3
M  V30 27 1 8 24 CFG=1
M  V30 28 1 14 25 CFG=3
M  V30 29 2 18 26
M  V30 30 1 26 27
M  V30 31 1 27 28
M  V30 32 1 28 29
M  V30 33 1 29 30
M  V30 34 1 30 31
M  V30 35 1 31 32
M  V30 36 1 32 33
M  V30 37 1 33 34
M  V30 38 1 34 35
M  V30 39 1 2 36
M  V30 40 1 36 37
M  V30 41 1 37 38
M  V30 42 1 38 39
M  V30 43 1 39 40
M  V30 44 1 40 1
M  V30 45 1 40 41
M  V30 46 1 40 42
M  V30 47 1 17 43 CFG=3
M  V30 48 2 43 44
M  V30 49 1 43 45
M  V30 END BOND
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2019-M1078-s003

>  <DOI>
10.3390/M1078

$$$$

File : molbank-2019-M1078-s002.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 45 49 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C -5.479343 -0.951358 0.000000 0
M  V30 2 C -5.479343 -1.776359 0.000000 0
M  V30 3 C -4.764872 -2.188859 0.000000 0
M  V30 4 C -4.050400 -1.776359 0.000000 0
M  V30 5 C -4.050400 -0.951358 0.000000 0
M  V30 6 C -4.764872 -0.538858 0.000000 0
M  V30 7 C -3.335929 -2.188859 0.000000 0
M  V30 8 C -2.621457 -1.776359 0.000000 0
M  V30 9 C -2.621457 -0.951358 0.000000 0
M  V30 10 C -3.335929 -0.538858 0.000000 0
M  V30 11 C -1.906985 -0.538858 0.000000 0
M  V30 12 C -1.906985 0.286143 0.000000 0
M  V30 13 C -2.621457 0.698643 0.000000 0
M  V30 14 C -3.335929 0.286143 0.000000 0
M  V30 15 C -1.192514 -0.951358 0.000000 0
M  V30 16 C -0.478042 -0.538858 0.000000 0
M  V30 17 C -0.478042 0.286143 0.000000 0
M  V30 18 C -1.192514 0.698643 0.000000 0
M  V30 19 C 0.135053 0.838176 0.000000 0
M  V30 20 C -0.200506 1.591851 0.000000 0
M  V30 21 C -1.020987 1.505615 0.000000 0
M  V30 22 C 0.236429 -0.126357 0.000000 0
M  V30 23 C -5.177372 -2.903331 0.000000 0
M  V30 24 C -4.352371 -2.903331 0.000000 0
M  V30 25 C -4.050400 -0.126357 0.000000 0
M  V30 26 C -2.621457 -0.126357 0.000000 0
M  V30 27 C -1.906985 -1.363859 0.000000 0
M  V30 28 O -6.070064 -2.147609 0.000000 0
M  V30 29 H -4.050400 -2.601360 0.000000 0
M  V30 30 H -3.335929 -1.363859 0.000000 0
M  V30 31 H -1.906985 1.111143 0.000000 0
M  V30 32 H -1.192514 -0.126357 0.000000 0
M  V30 33 N 0.819792 0.457006 0.000000 0
M  V30 34 C 1.403156 -0.126357 0.000000 0
M  V30 35 C 1.986520 0.457006 0.000000 0
M  V30 36 C 2.569883 -0.126357 0.000000 0
M  V30 37 N 3.153247 0.457006 0.000000 0
M  V30 38 C 3.736610 -0.126357 0.000000 0
M  V30 39 C 4.319973 0.457006 0.000000 0
M  V30 40 C 4.903338 -0.126357 0.000000 0
M  V30 41 C 5.486701 0.457006 0.000000 0
M  V30 42 N 6.070064 -0.126357 0.000000 0
M  V30 43 C -1.573020 2.118709 0.000000 0
M  V30 44 C -1.318080 2.903331 0.000000 0
M  V30 45 C -2.379991 1.947182 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 3 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 1 6 1
M  V30 7 1 4 7
M  V30 8 1 7 8
M  V30 9 1 8 9
M  V30 10 1 9 10
M  V30 11 1 10 5
M  V30 12 1 9 11
M  V30 13 1 11 12
M  V30 14 1 12 13
M  V30 15 1 13 14
M  V30 16 1 14 10
M  V30 17 1 11 15
M  V30 18 1 15 16
M  V30 19 1 16 17
M  V30 20 1 17 18
M  V30 21 1 18 12
M  V30 22 1 17 19
M  V30 23 1 19 20
M  V30 24 1 20 21
M  V30 25 1 21 18
M  V30 26 1 17 22 CFG=1
M  V30 27 1 3 23
M  V30 28 1 3 24
M  V30 29 1 5 25 CFG=1
M  V30 30 1 9 26 CFG=1
M  V30 31 1 11 27 CFG=3
M  V30 32 2 2 28
M  V30 33 1 4 29 CFG=3
M  V30 34 1 10 30 CFG=3
M  V30 35 1 12 31 CFG=1
M  V30 36 1 18 32 CFG=3
M  V30 37 2 22 33
M  V30 38 1 33 34
M  V30 39 1 34 35
M  V30 40 1 35 36
M  V30 41 1 36 37
M  V30 42 1 37 38
M  V30 43 1 38 39
M  V30 44 1 39 40
M  V30 45 1 40 41
M  V30 46 1 41 42
M  V30 47 1 21 43 CFG=3
M  V30 48 2 43 44
M  V30 49 1 43 45
M  V30 END BOND
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2019-M1078-s002

>  <DOI>
10.3390/M1078

$$$$

File : molbank-2019-M1077-s002.mol

 16 18  0  0  0  0  0  0  0  0999 V2000
   -2.7302    0.1352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7302   -0.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0158   -1.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3013   -0.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3013    0.1352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0158    0.5477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5167   -0.9448    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0317   -0.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5167    0.3901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7933   -0.2773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2782   -0.9448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0628   -0.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0628    0.1352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2782    0.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0232    1.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7302   -1.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 10  1  0
 14 15  1  0
 12 16  1  0
M  END
>  <MOL_ID>
molbank-2019-M1077-s002

>  <DOI>
10.3390/M1077

$$$$

File : molbank-2019-M1076-s002.mol

 32 35  0  0  0  0  0  0  0  0999 V2000
   -0.8371    1.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8371    0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1226   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5919    0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5919    1.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1226    1.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1226   -1.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8371   -1.4402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8371   -2.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1226   -2.6777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5919   -2.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5919   -1.4402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5491   -1.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5491   -2.6762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2610   -1.4402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5491   -0.2070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9730   -1.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6850   -1.4402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3039   -2.6762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1226    2.2666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5894    2.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3014    2.2666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3876    1.4461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1946    1.2746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6071    1.9891    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0551    2.6022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5290    0.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0441   -0.1439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3796   -0.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2001   -0.9838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6850   -0.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3495    0.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  3  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  7  1  0
  8 13  1  0
  9 14  1  0
 13 15  1  0
 13 16  2  0
 15 17  1  0
 17 18  1  0
 11 19  2  0
  6 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 22  1  0
 24 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
M  END
>  <MOL_ID>
molbank-2019-M1076-s002

>  <DOI>
10.3390/M1076

$$$$

File : molbank-2019-M1075-s002.mol

 22 24  0  0  0  0  0  0  0  0999 V2000
   -2.8072   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8072   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0927   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3783   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3783   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0927    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6638    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0507   -0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6638    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7652    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4796   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1941    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1941    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4796    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7652    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6512   -1.0132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4716   -1.0995    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8072   -0.3458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1472    0.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7347    0.9637    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4327   -0.1633    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5597   -0.4653    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  7  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 10  2  0
 11 16  2  0
 16 17  1  0
 17 18  1  0
 18 12  2  0
  1 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  19  20  21  22
M  SBL   1  1  21
M  SMT   1 CF3
M  SBV   1 21  -12.9053   11.6961
M  END
>  <MOL_ID>
molbank-2019-M1075-s002

>  <DOI>
10.3390/M1075

$$$$

File : molbank-2019-M1074-s001.mol

 20 22  0  0  0  0  0  0  0  0999 V2000
   -1.0938   -0.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3509   -0.8394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6848   -1.3262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0160   -0.8431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2688   -0.0578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6984   -1.2556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4129   -0.8431    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3105   -0.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1274   -1.2556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7405   -0.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4049    0.0501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5844   -0.0362    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6185    0.8470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1274   -2.0806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5063    0.6567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0962    1.3692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5083    2.0806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3304    2.0795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7405    1.3669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3284    0.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  2  0
  4  6  1  0
  6  7  1  0
  4  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 11 13  1  0
  9 14  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 15 20  1  0
  1 15  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  6  15  16  17  18  19  20
M  SBL   1  1  22
M  SMT   1 ^Ph
M  SBV   1  22    0.4125   -0.7122
M  END
>  <MOL_ID>
molbank-2019-M1074-s001

>  <DOI>
10.3390/M1074

$$$$

File : molbank-2019-M1072-s002.mol

 16 18  0  0  0  0  0  0  0  0999 V2000
   -1.9941    1.6732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9941    0.8482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2796    0.4357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5652    0.8482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5652    1.6732    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2796    2.0857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2195    0.5932    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.7044    1.2607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2195    1.9281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4744   -0.1914    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    0.0999   -0.9265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8349   -1.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2095   -0.5660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9941   -0.3110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6848   -1.1814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0899   -2.0857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  2  0
  4  7  2  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 10  1  0
 13 14  2  0
 11 15  2  0
 12 16  2  0
M  CHG  2   7   1  10  -1
M  END
>  <MOL_ID>
molbank-2019-M1072-s002

>  <DOI>
10.3390/M1072

$$$$

File : molbank-2019-M1071-s001.mol

 25 28  0  0  0  0  0  0  0  0  1 V2000
   20.8775   -9.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8775  -10.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7256   -8.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7256  -11.5053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5738   -9.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5738  -10.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0293  -11.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1811  -10.8404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0293  -12.8354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.3330  -11.5055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1811  -13.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3329  -12.8354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4220  -11.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4220  -12.8353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2701  -10.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2701  -13.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1183  -11.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1183  -12.8352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7256   -7.5153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6496   -6.7336    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.8016   -6.7335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0605   -5.4687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3905   -5.4685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9665  -10.8402    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   25.4848  -10.8405    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  2  0  0  0  0
  2  7  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
  6 13  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
  3 19  1  0  0  0  0
 17 24  1  0  0  0  0
 10 25  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2019-M1071-s001

>  <DOI>
10.3390/M1071

$$$$

File : molbank-2019-M1070-s001.mol

 20 21  0  0  0  0  0  0  0  0  1 V2000
    2.0499   -3.9872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0499   -5.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1988   -5.9808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3476   -5.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3476   -3.9872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1988   -3.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7772   -3.5704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.6517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7772   -5.7217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5077   -3.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6566   -3.9872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5077   -1.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6566   -1.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3476   -1.3291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8054   -1.9936    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6566    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9543   -1.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1144   -1.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2632   -1.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1144   -3.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2019-M1070-s001

>  <DOI>
10.3390/M1070

$$$$

File : molbank-2019-M1069-s001.mol

 16 17  0  0  0  0  0  0  0  0999 V2000
    5.6971    5.6823    6.0279 S      0
    5.5532    3.7706    5.5392 P      0
    6.1269    2.1825    3.4732 O      0
    6.4891    3.4436    4.0000 C      0
    3.8399    3.2700    5.1555 C      0
    2.9215    3.5206    6.3605 C      0
    1.4673    3.1676    6.0375 C      0
    0.9717    3.9286    4.8081 C      0
    1.8790    3.6890    3.6048 C      0
    3.3399    4.0190    3.9083 C      0
    6.1834    2.6621    6.8539 C      0
    7.6888    2.8803    7.0941 C      0
    8.1858    2.0203    8.2610 C      0
    7.8790    0.5486    8.0293 C      0
    6.3855    0.3395    7.7949 C      0
    5.8741    1.1775    6.6191 C      0
  1  2  2
  2  4  1
  2  5  1
  2 11  1
  3  4  1
  5  6  1
  5 10  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
 11 12  1
 11 16  1
 12 13  1
 13 14  1
 14 15  1
 15 16  1
M  END
>  <MOL_ID>
molbank-2019-M1069-s001

>  <DOI>
10.3390/M1069

$$$$

File : molbank-2019-M1068-s001.mol

211229  0  0  1  0  0  0  0  0999 V2000
  -11.6987   -3.4758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2862   -4.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4881   -3.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6946   -4.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1071   -3.4758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9052   -3.6844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2919   -3.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8794   -2.3002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0362   -4.1479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3071   -4.7901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6779   -4.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4987   -4.0105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9488   -4.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5780   -5.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7572   -5.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4862   -4.8359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5013   -2.8978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2282   -1.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5213   -1.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5313   -0.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2482   -0.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9552   -0.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9452   -1.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2182   -2.4954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6946   -5.0147    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4066   -5.4258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1186   -5.0147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8306   -5.4258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8306   -6.2479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1186   -6.6590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4066   -6.2479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4956   -3.6895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5023   -4.6966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0838   -4.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8779   -4.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0905   -5.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5091   -5.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7150   -5.4908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7083   -4.4837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9800   -3.8799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7763   -3.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3624   -4.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5615   -4.1777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2347   -4.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1792   -3.6707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3940   -3.1630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2190   -3.1630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9815   -2.4485    0.0000 D   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2561   -3.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3423   -4.8601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8740   -4.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6829   -4.3798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9602   -5.1538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4285   -5.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6196   -5.6341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5334   -4.7133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0574   -4.2013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4326   -4.5709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6460   -3.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4403   -3.5647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0212   -4.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8078   -4.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0135   -5.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6383   -4.7831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5615   -3.1774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2735   -1.9442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5615   -1.5331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5615   -0.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2735   -0.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9855   -0.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9855   -1.5331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2735   -2.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2347   -5.2120    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4772   -5.6231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1892   -5.2120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9012   -5.6231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9012   -6.4452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1892   -6.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4772   -6.4452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2901   -3.8265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4939   -3.6172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9078   -4.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7087   -4.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5049   -4.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0910   -3.6172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5049   -5.1615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8762   -3.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2887   -2.3951    0.0000 D   0  0  0  0  0  0  0  0  0  0  0  0
   11.3299   -5.1615    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.3299   -4.3365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9241   -3.9037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8387   -4.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3065   -4.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4977   -4.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2212   -5.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7534   -5.7473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5621   -5.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6475   -4.6779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2127   -4.1479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8375   -4.5175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6242   -3.7235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8299   -3.5113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2490   -4.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4624   -4.8870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2566   -5.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6318   -4.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7087   -3.1240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9967   -1.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7087   -1.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7087   -0.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9967   -0.2465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2847   -0.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2847   -1.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9967   -2.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0512   -3.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8180   -3.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4069   -3.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5848   -3.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1737   -3.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5848   -4.5336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4069   -4.5336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6401   -3.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1268   -5.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5023   -5.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7150   -5.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5092   -6.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0905   -5.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8777   -4.6379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0836   -4.4251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7081   -4.7936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3299   -5.9865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0419   -7.2197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3299   -7.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3299   -8.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0419   -8.8639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7539   -8.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7539   -7.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0419   -6.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6912  -11.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8949  -11.7527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3088  -12.4690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1097  -12.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9060  -12.4690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4920  -11.7527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6729  -12.0643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6138  -12.2833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1097  -11.2594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9060  -13.2969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2772  -11.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4522  -11.2450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6897  -10.5305    0.0000 D   0  0  0  0  0  0  0  0  0  0  0  0
   11.7310  -13.2969    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.7310  -12.4719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5278  -13.5104    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   11.7310  -14.1219    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  -10.0181   10.6752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6056    9.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8076   10.1699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0141    9.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4266   10.6752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2247   10.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6114   11.1364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1989   11.8508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3556   10.0032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6265    9.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9973   10.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8182   10.1405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2683    9.4525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8975    8.7187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0766    8.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8057    9.3152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8208   11.2533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5477   12.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8407   12.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8507   13.7195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5677   14.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2746   13.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2646   12.8801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5377   11.6557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0141    9.1363    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7261    8.7253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4381    9.1363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1501    8.7253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1501    7.9031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4381    7.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7261    7.9031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8151   10.4615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8218    9.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4032   10.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1973    9.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4100    9.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8285    8.4473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0344    8.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0277    9.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9460   10.5823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7422   10.7916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3283   10.0753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5275   10.2845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2688   10.0753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1451   10.7916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9643   10.4800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0234   10.2610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5275   11.2849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2688    9.2474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3599   11.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1849   11.2993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9474   12.0137    0.0000 D   0  0  0  0  0  0  0  0  0  0  0  0
    1.0938    9.2474    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.0938   10.0724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8907    9.0339    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.0938    8.4224    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
 14 15  2  0
 13 14  1  0
 12 13  2  0
 11 12  1  0
 10 11  2  0
 10 15  1  0
 10 16  1  0
  9 16  1  0
  2  9  1  0
 22 23  2  0
 21 22  1  0
 20 21  2  0
 19 20  1  0
 18 19  2  0
 18 23  1  0
 18 24  1  0
 17 24  1  0
  3 17  1  0
 30 31  2  0
 29 30  1  0
 28 29  2  0
 27 28  1  0
 26 27  2  0
 26 31  1  0
 25 26  1  0
  4 25  1  0
 37 38  2  0
 36 37  1  0
 35 36  2  0
 34 35  1  0
 33 34  2  0
 33 38  1  0
 33 39  1  0
 32 39  1  0
  1 32  1  0
  1  2  1  1
  2  3  1  1
  4  3  1  1
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  1  0
  7  8  2  0
 54 55  2  0
 53 54  1  0
 52 53  2  0
 51 52  1  0
 50 51  2  0
 50 55  1  0
 50 56  1  0
 49 56  1  0
 41 49  1  0
 62 63  2  0
 61 62  1  0
 60 61  2  0
 59 60  1  0
 58 59  2  0
 58 63  1  0
 58 64  1  0
 57 64  1  0
 42 57  1  0
 70 71  2  0
 69 70  1  0
 68 69  2  0
 67 68  1  0
 66 67  2  0
 66 71  1  0
 66 72  1  0
 65 72  1  0
 43 65  1  0
 78 79  2  0
 77 78  1  0
 76 77  2  0
 75 76  1  0
 74 75  2  0
 74 79  1  0
 73 74  1  0
 44 73  1  0
 41 42  1  1
 42 43  1  1
 44 43  1  1
 44 45  1  0
 45 40  1  0
 40 41  1  0
 40 46  1  0
 46 47  1  0
 46 48  1  4
 96 97  2  0
 95 96  1  0
 94 95  2  0
 93 94  1  0
 92 93  2  0
 92 97  1  0
 92 98  1  0
 91 98  1  0
 81 91  1  0
104105  2  0
103104  1  0
102103  2  0
101102  1  0
100101  2  0
100105  1  0
100106  1  0
 99106  1  0
 82 99  1  0
112113  2  0
111112  1  0
110111  2  0
109110  1  0
108109  2  0
108113  1  0
108114  1  0
107114  1  0
 83107  1  0
120121  2  0
119120  1  0
118119  2  0
117118  1  0
116117  2  0
116121  1  0
116122  1  0
115122  1  0
 87115  1  0
128129  2  0
127128  1  0
126127  2  0
125126  1  0
124125  2  0
124129  1  0
124130  1  0
123130  1  0
 89123  1  0
136137  2  0
135136  1  0
134135  2  0
133134  1  0
132133  2  0
132137  1  0
132138  1  0
131138  1  0
 89131  1  0
 81 82  1  1
 82 83  1  1
 84 83  1  1
 84 85  1  0
 85 80  1  0
 80 81  1  0
 84 86  1  0
 80 87  1  0
 87 88  1  4
 86 89  1  0
 89 90  2  0
140141  1  1
141142  1  1
143142  1  1
143144  1  0
144139  1  0
139140  1  0
140145  1  0
141146  1  0
142147  1  0
143148  1  0
139149  1  0
149150  1  0
149151  1  4
148152  1  0
152153  2  0
152154  1  0
152155  1  0
169170  2  0
168169  1  0
167168  2  0
166167  1  0
165166  2  0
165170  1  0
165171  1  0
164171  1  0
157164  1  0
177178  2  0
176177  1  0
175176  2  0
174175  1  0
173174  2  0
173178  1  0
173179  1  0
172179  1  0
158172  1  0
185186  2  0
184185  1  0
183184  2  0
182183  1  0
181182  2  0
181186  1  0
180181  1  0
159180  1  0
192193  2  0
191192  1  0
190191  2  0
189190  1  0
188189  2  0
188193  1  0
188194  1  0
187194  1  0
156187  1  0
156157  1  1
157158  1  1
159158  1  1
159160  1  0
160161  1  0
161156  1  0
161162  1  0
162163  2  0
196197  1  1
197198  1  1
199198  1  1
199200  1  0
200195  1  0
195196  1  0
196201  1  0
197202  1  0
198203  1  0
199204  1  0
195205  1  0
205206  1  0
205207  1  4
204208  1  0
208209  2  0
208210  1  0
208211  1  0
M  CHG  4 154  -1 155  -1 210  -1 211  -1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  8   9  10  11  12  13  14  15  16
M  SBL   1  1   9
M  SMT   1 ^OBn
M  SBV   1   9    0.7499   -0.0418
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  8  17  18  19  20  21  22  23  24
M  SBL   2  1  18
M  SMT   2 OBn
M  SBV   2  18    0.0132   -1.0834
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  7  25  26  27  28  29  30  31
M  SBL   3  1  26
M  SMT   3 SPh
M  SBV   3  26    0.0000    0.8250
M  STY  1   4 SUP
M  SLB  1   4   4
M  SAL   4  8  32  33  34  35  36  37  38  39
M  SBL   4  1  35
M  SMT   4 ^OBn
M  SBV   4  35    0.7969    0.2137
M  STY  1   5 SUP
M  SLB  1   5   5
M  SAL   5  8  49  50  51  52  53  54  55  56
M  SBL   5  1  52
M  SMT   5 ^OBn
M  SBV   5  52    1.4798    0.2686
M  STY  1   6 SUP
M  SLB  1   6   6
M  SAL   6  8  57  58  59  60  61  62  63  64
M  SBL   6  1  61
M  SMT   6 ^OBn
M  SBV   6  61    0.6951   -0.1857
M  STY  1   7 SUP
M  SLB  1   7   7
M  SAL   7  8  65  66  67  68  69  70  71  72
M  SBL   7  1  70
M  SMT   7 OBn
M  SBV   7  70    0.0000   -1.0003
M  STY  1   8 SUP
M  SLB  1   8   8
M  SAL   8  7  73  74  75  76  77  78  79
M  SBL   8  1  78
M  SMT   8 SPh
M  SBV   8  78    0.0000    0.8250
M  STY  1   9 SUP
M  SLB  1   9   9
M  SAL   9  8  91  92  93  94  95  96  97  98
M  SBL   9  1  96
M  SMT   9 ^OBn
M  SBV   9  96    1.5698    0.2865
M  STY  1  10 SUP
M  SLB  1  10  10
M  SAL  10  8  99 100 101 102 103 104 105 106
M  SBL  10  1 105
M  SMT  10 ^OBn
M  SBV  10 105    0.6951   -0.1857
M  STY  1  11 SUP
M  SLB  1  11  11
M  SAL  11  8 107 108 109 110 111 112 113 114
M  SBL  11  1 114
M  SMT  11 OBn
M  SBV  11 114    0.0000   -1.0003
M  STY  1  12 SUP
M  SLB  1  12  12
M  SAL  12  8 115 116 117 118 119 120 121 122
M  SBL  12  1 123
M  SMT  12 ^OBn
M  SBV  12 123    0.8250    0.0000
M  STY  1  13 SUP
M  SLB  1  13  13
M  SAL  13  8 123 124 125 126 127 128 129 130
M  SBL  13  1 132
M  SMT  13 OBn
M  SBV  13 132   -0.7969    0.2135
M  STY  1  14 SUP
M  SLB  1  14  14
M  SAL  14  8 131 132 133 134 135 136 137 138
M  SBL  14  1 141
M  SMT  14 OBn
M  SBV  14 141    0.0000    0.8250
M  STY  1  15 SUP
M  SLB  1  15  15
M  SAL  15  8 164 165 166 167 168 169 170 171
M  SBL  15  1 178
M  SMT  15 ^OBn
M  SBV  15 178    0.7499   -0.0418
M  STY  1  16 SUP
M  SLB  1  16  16
M  SAL  16  8 172 173 174 175 176 177 178 179
M  SBL  16  1 187
M  SMT  16 OBn
M  SBV  16 187    0.0132   -1.0834
M  STY  1  17 SUP
M  SLB  1  17  17
M  SAL  17  7 180 181 182 183 184 185 186
M  SBL  17  1 195
M  SMT  17 SPh
M  SBV  17 195    0.0000    0.8250
M  STY  1  18 SUP
M  SLB  1  18  18
M  SAL  18  8 187 188 189 190 191 192 193 194
M  SBL  18  1 204
M  SMT  18 ^OBn
M  SBV  18 204    0.7969    0.2137
M  END
>  <MOL_ID>
molbank-2019-M1068-s001

>  <DOI>
10.3390/M1068

$$$$

File : molbank-2019-M1067-s001.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 19 2 0 0
M  V30 BEGIN ATOM
M  V30 1 Cu 2.883346 -0.203411 0.000000 0
M  V30 2 Cl 2.171356 -0.614479 0.000000 0
M  V30 3 Cl 3.595337 -0.614479 0.000000 0
M  V30 4 Cl 2.883346 0.618725 0.000000 0
M  V30 5 Cl 1.349220 0.002123 0.000000 0 CHG=-1
M  V30 6 C -0.720931 0.034377 0.000000 0
M  V30 7 N 0.032745 -0.301180 0.000000 0
M  V30 8 C 0.584777 0.311915 0.000000 0
M  V30 9 C 0.172276 1.026386 0.000000 0
M  V30 10 N -0.634695 0.854858 0.000000 0
M  V30 11 S -1.432920 -0.355207 0.000000 0
M  V30 12 C -3.595337 0.873698 0.000000 0
M  V30 13 C -3.595337 0.048698 0.000000 0
M  V30 14 N -2.880866 -0.363802 0.000000 0 CHG=1
M  V30 15 C -2.166396 0.048698 0.000000 0
M  V30 16 C -2.166396 0.873698 0.000000 0
M  V30 17 C -2.880866 1.286198 0.000000 0
M  V30 18 O -2.880865 -1.286198 0.000000 0 CHG=-1
M  V30 19 C -0.576801 0.099828 0.000000 0
M  V30 20 C -0.221726 -0.063448 0.000000 0
M  V30 21 C -0.510877 0.478142 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 6 7
M  V30 5 1 7 8
M  V30 6 1 8 9
M  V30 7 1 9 10
M  V30 8 1 10 6
M  V30 9 2 12 13
M  V30 10 1 13 14
M  V30 11 2 14 15
M  V30 12 1 15 16
M  V30 13 2 16 17
M  V30 14 1 17 12
M  V30 15 1 14 18
M  V30 16 1 11 15
M  V30 17 1 6 11
M  V30 18 1 19 20 CFG=3
M  V30 19 1 19 21 CFG=3
M  V30 END BOND
M  V30 BEGIN SGROUP
M  V30 1 SUP 1 ATOMS=(5 1 2 3 4 5) LABEL=CuCl4
M  V30 2 GEN 2 ATOMS=(16 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21) -
M  V30 CONNECT=HT BRKXYZ=(9 -3.841073 -1.579455 0 -3.841073 1.356534 0 0 0 0) -
M  V30 BRKXYZ=(9 0.813714 1.356709 0 0.819383 -1.579274 0 0 0 0)
M  V30 END SGROUP
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2019-M1067-s001

>  <DOI>
10.3390/M1067

$$$$

File : molbank-2019-M1066-s002.mol

 37 40  0  0  0  0  0  0  0  0999 V2000
   -5.2858   -0.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2858   -1.5659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5713   -1.9784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8568   -1.5659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8568   -0.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5713   -0.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0722   -1.8208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5873   -1.1534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0722   -0.4859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0722    0.3391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3577    0.7516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6433    0.3391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6433   -0.4859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9313    0.7502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3577    1.5737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0286   -1.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8536   -1.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1085   -1.0740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4411   -0.5891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2263   -1.0740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6919   -0.4906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8230   -1.4865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8097   -0.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3368   -2.5237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4546   -2.5237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2652    1.6460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6687    0.6087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5713    1.6460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4205    1.3143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8181    0.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9777    0.6087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6480   -1.4865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6046    0.1406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8027    0.6087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2858    1.2335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6341    2.1112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3485    2.5237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 11 15  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 16  1  0
 18 21  1  1
 18 22  1  6
 20 23  1  1
 17 24  1  1
 16 25  1  6
 23 13  1  0
 26 27  1  0
 27 30  1  1
 28 31  1  1
 28 29  1  0
 26 29  1  0
 30 31  1  1
 22 32  1  0
 21 27  1  0
 30 33  1  0
 31 34  1  0
 28 35  1  0
 29 36  1  0
 36 37  1  0
M  END
>  <MOL_ID>
molbank-2019-M1066-s002

>  <DOI>
10.3390/M1066

$$$$

File : molbank-2019-M1064-s001.mol

 20 20  0  0  0  0  0  0  0  0999 V2000
   -1.7874    0.8475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7874    0.0225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0729   -0.3900    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3585    0.0225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3585    0.8475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0729    1.2600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3560    1.2600    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0729    2.0850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0705    0.8475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0705    0.0225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7849   -0.3900    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4994    0.0225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4994    0.8475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7849    1.2600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7849    2.0850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5019    1.2600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2139    0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2139    1.2600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2139    2.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1744   -2.0850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0
 16 17  1  0
 13 18  1  0
 18 19  1  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  1  0
  5  7  1  0
  6  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14  9  1  0
 14 15  2  0
A   20
10
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  16  17
M  SBL   1  1   1
M  SMT   1 OMe
M  SBV   1   1    0.7145   -0.4125
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  18  19
M  SBL   2  1   3
M  SMT   2 OMe
M  SBV   2   3   -0.7145   -0.4125
M  END
>  <MOL_ID>
molbank-2019-M1064-s001

>  <DOI>
10.3390/M1064

$$$$

File : molbank-2019-M1063-s003.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 43 46 6 0 0
M  V30 BEGIN ATOM
M  V30 1 C -2.857884 0.412500 0.000000 0
M  V30 2 C -2.857884 -0.412500 0.000000 0
M  V30 3 C -2.143413 -0.825000 0.000000 0
M  V30 4 C -1.428942 -0.412500 0.000000 0
M  V30 5 C -1.428942 0.412500 0.000000 0
M  V30 6 C -2.143413 0.825000 0.000000 0
M  V30 7 C -0.714471 0.825000 0.000000 0
M  V30 8 C 0.000000 0.412500 0.000000 0
M  V30 9 C 0.714471 0.825000 0.000000 0
M  V30 10 O 0.714471 1.650000 0.000000 0
M  V30 11 C 1.428943 0.412500 0.000000 0
M  V30 12 C 1.428943 -0.412500 0.000000 0
M  V30 13 C 0.714471 -0.825000 0.000000 0
M  V30 14 C 0.714471 -1.650000 0.000000 0
M  V30 15 C 0.000000 -2.062500 0.000000 0
M  V30 16 C -0.714471 -1.650000 0.000000 0
M  V30 17 C -1.428942 -2.062500 0.000000 0
M  V30 18 C -1.428942 -2.887500 0.000000 0
M  V30 19 C -0.714471 -3.300000 0.000000 0
M  V30 20 C 0.000000 -2.887500 0.000000 0
M  V30 21 N 2.143413 -0.825000 0.000000 0
M  V30 22 C 2.857884 -0.412500 0.000000 0
M  V30 23 N 2.857884 0.412500 0.000000 0
M  V30 24 C 2.143413 0.825000 0.000000 0
M  V30 25 C 2.143413 1.650000 0.000000 0
M  V30 26 S 3.572356 -0.825000 0.000000 0
M  V30 27 C 2.857884 2.062500 0.000000 0
M  V30 28 C 2.857884 2.887500 0.000000 0
M  V30 29 C 2.143413 3.300000 0.000000 0
M  V30 30 C 1.428943 2.887500 0.000000 0
M  V30 31 C 1.428943 2.062500 0.000000 0
M  V30 32 O -0.714471 -0.825000 0.000000 0
M  V30 33 C -0.002480 -0.413933 0.000000 0
M  V30 34 O -3.572354 0.825000 0.000000 0
M  V30 35 C -4.284346 0.413933 0.000000 0
M  V30 36 O 0.714471 -3.300000 0.000000 0
M  V30 37 C 1.426462 -2.888933 0.000000 0
M  V30 38 O -2.143413 -1.650000 0.000000 0
M  V30 39 C -2.855403 -2.061069 0.000000 0
M  V30 40 O 3.572356 1.650000 0.000000 0
M  V30 41 C 4.284346 2.061069 0.000000 0
M  V30 42 O 0.714471 3.300000 0.000000 0
M  V30 43 C 0.002481 2.888933 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 32 33
M  V30 2 1 4 32
M  V30 3 1 34 35
M  V30 4 1 1 34
M  V30 5 1 36 37
M  V30 6 1 20 36
M  V30 7 1 38 39
M  V30 8 1 17 38
M  V30 9 1 40 41
M  V30 10 1 27 40
M  V30 11 1 42 43
M  V30 12 1 30 42
M  V30 13 2 1 2
M  V30 14 1 2 3
M  V30 15 2 3 4
M  V30 16 1 4 5
M  V30 17 2 5 6
M  V30 18 1 6 1
M  V30 19 1 5 7
M  V30 20 2 7 8
M  V30 21 1 8 9
M  V30 22 2 9 10
M  V30 23 1 9 11
M  V30 24 2 11 12
M  V30 25 1 12 13
M  V30 26 2 13 14
M  V30 27 1 14 15
M  V30 28 2 15 16
M  V30 29 1 16 17
M  V30 30 2 17 18
M  V30 31 1 18 19
M  V30 32 2 19 20
M  V30 33 1 20 15
M  V30 34 1 12 21
M  V30 35 1 21 22
M  V30 36 1 22 23
M  V30 37 1 23 24
M  V30 38 1 24 11
M  V30 39 1 24 25
M  V30 40 2 22 26
M  V30 41 2 25 27
M  V30 42 1 27 28
M  V30 43 2 28 29
M  V30 44 1 29 30
M  V30 45 2 30 31
M  V30 46 1 31 25
M  V30 END BOND
M  V30 BEGIN SGROUP
M  V30 1 SUP 1 ATOMS=(2 32 33) XBONDS=(1 2) LABEL=OMe CSTATE=(4 2 -0.714471 -
M  V30 0.412500 0)
M  V30 2 SUP 2 ATOMS=(2 34 35) XBONDS=(1 4) LABEL="^OMe" CSTATE=(4 4 0.714470 -
M  V30 -0.412500 0)
M  V30 3 SUP 3 ATOMS=(2 36 37) XBONDS=(1 6) LABEL=OMe CSTATE=(4 6 -0.714470 -
M  V30 0.412500 0)
M  V30 4 SUP 4 ATOMS=(2 38 39) XBONDS=(1 8) LABEL="^OMe" CSTATE=(4 8 0.714471 -
M  V30 -0.412500 0)
M  V30 5 SUP 5 ATOMS=(2 40 41) XBONDS=(1 10) LABEL=OMe CSTATE=(4 10 -0.714471 -
M  V30 0.412500 0)
M  V30 6 SUP 6 ATOMS=(2 42 43) XBONDS=(1 12) LABEL="^OMe" CSTATE=(4 12 -
M  V30 0.714472 -0.412500 0)
M  V30 END SGROUP
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2019-M1063-s003

>  <DOI>
10.3390/M1063

$$$$

File : molbank-2019-M1063-s002.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 34 5 0 0
M  V30 BEGIN ATOM
M  V30 1 C -3.571115 -0.206967 0.000000 0
M  V30 2 C -3.571115 -1.031967 0.000000 0
M  V30 3 C -2.856644 -1.444467 0.000000 0
M  V30 4 C -2.142172 -1.031967 0.000000 0
M  V30 5 C -2.142172 -0.206967 0.000000 0
M  V30 6 C -2.856644 0.205533 0.000000 0
M  V30 7 C -1.427701 0.205534 0.000000 0
M  V30 8 C -0.713230 -0.206966 0.000000 0
M  V30 9 C 0.001240 0.205534 0.000000 0
M  V30 10 O 0.001240 1.030534 0.000000 0
M  V30 11 C 0.715712 -0.206966 0.000000 0
M  V30 12 C 0.715712 -1.031967 0.000000 0
M  V30 13 N 1.430182 -1.444466 0.000000 0
M  V30 14 C 2.144654 -1.031966 0.000000 0
M  V30 15 N 2.144654 -0.206966 0.000000 0
M  V30 16 C 1.430182 0.205534 0.000000 0
M  V30 17 C 1.430182 1.030534 0.000000 0
M  V30 18 S 2.859125 -1.444466 0.000000 0
M  V30 19 C 2.144654 1.443034 0.000000 0
M  V30 20 C 2.144654 2.268034 0.000000 0
M  V30 21 C 1.430182 2.680534 0.000000 0
M  V30 22 C 0.715712 2.268034 0.000000 0
M  V30 23 C 0.715712 1.443034 0.000000 0
M  V30 24 O -2.856644 1.030533 0.000000 0
M  V30 25 C -3.568635 1.441601 0.000000 0
M  V30 26 C 0.001240 -1.444467 0.000000 0
M  V30 27 O 2.859125 1.030534 0.000000 0
M  V30 28 C 3.571115 1.441602 0.000000 0
M  V30 29 O 0.001240 2.680534 0.000000 0
M  V30 30 C -0.710750 2.269466 0.000000 0
M  V30 31 O -2.856644 -2.269467 0.000000 0
M  V30 32 C -2.144654 -2.680534 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 24 25
M  V30 2 1 6 24
M  V30 3 1 12 26
M  V30 4 1 27 28
M  V30 5 1 19 27
M  V30 6 1 29 30
M  V30 7 1 22 29
M  V30 8 1 31 32
M  V30 9 1 3 31
M  V30 10 2 1 2
M  V30 11 1 2 3
M  V30 12 2 3 4
M  V30 13 1 4 5
M  V30 14 2 5 6
M  V30 15 1 6 1
M  V30 16 1 5 7
M  V30 17 2 7 8
M  V30 18 1 8 9
M  V30 19 2 9 10
M  V30 20 1 9 11
M  V30 21 2 11 12
M  V30 22 1 12 13
M  V30 23 1 13 14
M  V30 24 1 14 15
M  V30 25 1 15 16
M  V30 26 1 16 11
M  V30 27 1 16 17
M  V30 28 2 14 18
M  V30 29 2 17 19
M  V30 30 1 19 20
M  V30 31 2 20 21
M  V30 32 1 21 22
M  V30 33 2 22 23
M  V30 34 1 23 17
M  V30 END BOND
M  V30 BEGIN SGROUP
M  V30 1 SUP 1 ATOMS=(2 24 25) XBONDS=(1 2) LABEL=OMe CSTATE=(4 2 0.000000 -
M  V30 -0.825000 0)
M  V30 2 SUP 2 ATOMS=(1 26) XBONDS=(1 3) LABEL="^Me" CSTATE=(4 3 0.714472 -
M  V30 0.412500 0)
M  V30 3 SUP 3 ATOMS=(2 27 28) XBONDS=(1 5) LABEL=OMe CSTATE=(4 5 -0.714471 -
M  V30 0.412500 0)
M  V30 4 SUP 4 ATOMS=(2 29 30) XBONDS=(1 7) LABEL="^OMe" CSTATE=(4 7 0.714472 -
M  V30 -0.412500 0)
M  V30 5 SUP 5 ATOMS=(2 31 32) XBONDS=(1 9) LABEL=OMe CSTATE=(4 9 0.000000 -
M  V30 0.825000 0)
M  V30 END SGROUP
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2019-M1063-s002

>  <DOI>
10.3390/M1063

$$$$

File : molbank-2019-M1062-s001.mol

 29 31  0  0  1  0  0  0  0  0  1 V2000
    8.4189   -6.2241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4189   -7.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1735   -5.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1735   -8.3812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9281   -6.2241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9281   -7.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1734   -4.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1734   -9.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9280  -10.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4188  -10.5383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6643   -8.3812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9097   -7.6622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1551   -8.3812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4005   -7.6623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6458   -8.3813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1550   -9.8193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8912   -7.6623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3821   -6.2243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3821   -7.6623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1366   -5.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1366   -8.3814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8912   -6.2243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5339   -5.5593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6857   -6.2243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9894   -6.2243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9894   -7.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8375   -5.5593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8375   -8.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6857   -7.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  3  7  1  1  0  0  0
  4  8  1  6  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  2 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  2  0  0  0  0
 15 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 18  2  0  0  0  0
 21 19  2  0  0  0  0
 22 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  2  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 25  2  0  0  0  0
 28 26  2  0  0  0  0
 24 27  1  0  0  0  0
 29 28  1  0  0  0  0
 29 24  2  0  0  0  0
M  END
>  <MOL_ID>
molbank-2019-M1062-s001

>  <DOI>
10.3390/M1062

$$$$

File : molbank-2019-M1061-s001.mol

 21 23  0  0  0  0  0  0  0  0  1 V2000
   17.1681   -4.6436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1681   -5.4657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8801   -5.8768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5921   -5.4657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5921   -4.6436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8801   -4.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3040   -4.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0551   -4.5669    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6052   -3.9560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1942   -3.2440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3900   -3.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2260   -5.3711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0079   -5.6251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4229   -4.0419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1789   -6.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9608   -6.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5717   -6.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4008   -5.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6189   -5.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8801   -3.4104    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   20.5679   -6.9794    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  7  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 14  2  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 13  1  0  0  0  0
  6 20  1  0  0  0  0
 15 21  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2019-M1061-s001

>  <DOI>
10.3390/M1061

$$$$

File : molbank-2019-M1060-s001.mol

 29 32  0  0  0  0  0  0  0  0999 V2000
   -3.3581   -2.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3581   -3.3372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6436   -3.7497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9291   -3.3372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9291   -2.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6436   -2.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1445   -3.5921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6596   -2.9247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1445   -2.2572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1654   -2.9247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5779   -3.6392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4029   -3.6392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8154   -2.9247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4029   -2.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5779   -2.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8896   -1.4726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0826   -1.3011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1723   -0.5165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3797    0.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1867   -0.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4416   -0.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1248    0.8812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6822    1.0528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7441    2.0089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9372    1.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9991    2.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8060    2.9651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0610    3.7497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3581    2.3520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  9 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 19 22  1  0
 22 23  1  0
 24 25  1  0
 25 23  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
M  END
>  <MOL_ID>
molbank-2019-M1060-s001

>  <DOI>
10.3390/M1060

$$$$

File : molbank-2019-M1059-s001.mol

 37 40  0  0  0  0  0  0  0  0999 V2000
   -0.1741    3.1596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8886    3.5721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6030    3.1596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8655    1.2950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0954    2.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6105    3.4145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9204    2.7471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3805    0.6276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8655   -0.0399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6501    0.2151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6501    1.0401    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4445    0.6276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3175   -0.2698    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6105   -0.8245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3175    1.9221    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1965   -0.9960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4100   -1.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1734   -2.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0401   -3.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6030    2.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8886    1.9221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1741    2.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6105    2.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8370   -3.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4204   -2.8033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2069   -2.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0506   -4.1836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7902   -1.4231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2173   -3.0168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5432   -3.7565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9703   -2.1627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7798   -0.4126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8655    4.1991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8886    4.3971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3175    3.5721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8886    1.0971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8474   -4.3971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  6  1  1  0
 22  1  1  0
  2  3  1  0
  3 20  2  0
  4  8  1  0
 11  4  1  0
  5  6  1  0
  5  7  2  0
 23  5  1  0
  8  9  1  0
  8 12  2  0
  9 10  1  0
  9 14  1  0
 10 11  1  0
 10 13  2  0
 14 16  2  0
 20 15  1  0
 16 17  1  0
 17 18  1  0
 17 26  2  0
 18 19  2  0
 19 24  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 24 25  2  0
 24 27  1  0
 25 26  1  0
 26 28  1  0
 25 29  1  0
 19 30  1  0
 18 31  1  0
 16 32  1  0
  6 33  1  0
  2 34  1  0
  3 35  1  0
 21 36  1  0
 27 37  1  0
  4 23  2  0
M  END
>  <MOL_ID>
molbank-2019-M1059-s001

>  <DOI>
10.3390/M1059

$$$$

File : molbank-2019-M1058-s002.mol

 24 26  0  0  0  0  0  0  0  0999 V2000
   -2.2899    0.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2040   -0.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4530   -0.4266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7878    0.0566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8737    0.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6247    1.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2085    1.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5734    1.1034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0567    1.7685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5734    2.4336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2084    2.1795    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8788    1.7685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8274    3.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2899    1.0565    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2899    2.4805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8788    0.3445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2899   -0.3675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8788   -1.0795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0567   -1.0795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6456   -1.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0567   -2.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8788   -2.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2899   -1.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6456   -3.2155    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  7  1  0
  9 12  1  0
 10 13  1  0
 12 14  1  0
 12 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 21 24  1  0
M  END
>  <MOL_ID>
molbank-2019-M1058-s002

>  <DOI>
10.3390/M1058

$$$$

File : molbank-2019-M1057-s003.mol

 47 52  0  0  0  0  0  0  0  0999 V2000
    5.8447    3.5841    4.8453 Ni     0
    5.2278    4.4926    2.9956 S      0
    4.3498    7.4066    2.7108 S      0
    6.0349    1.7295    3.6235 S      0
    4.9696   -1.1081    3.6753 S      0
    6.2895    2.7343    6.4408 O      0
    7.2623    1.1480    8.2443 O      0
    4.2178   -3.3567    6.6324 O      0
    3.2161   -5.2465    8.0893 O      0
    5.2751    6.3962    4.8810 N      0
    5.7315    5.2853    5.6202 N      0
    5.4795    0.3193    5.7992 N      0
    4.9822   -0.8065    6.4368 N      0
    5.0247    6.0793    3.6520 C      0
    6.0808    5.5927    6.8329 C      0
    6.6069    4.6922    7.8065 C      0
    6.6964    3.3079    7.5613 C      0
    7.2403    2.4759    8.5726 C      0
    7.7014    3.0131    9.7595 C      0
    7.5971    4.3947    9.9935 C      0
    7.0502    5.2136    9.0456 C      0
    7.7909    0.2436    9.2247 C      0
    4.5363    6.8717    0.9900 C      0
    3.3987    6.0898    0.3598 C      0
    3.4508    5.8729   -1.0268 C      0
    2.3986    5.1887   -1.6412 C      0
    1.3200    4.7204   -0.9089 C      0
    1.2837    4.9163    0.4657 C      0
    2.3254    5.5994    1.0899 C      0
    4.6150    6.3756   -1.8412 C      0
    5.5013    0.3548    4.4770 C      0
    4.7309   -0.6735    7.6947 C      0
    4.1777   -1.7673    8.4700 C      0
    3.9446   -3.0357    7.9169 C      0
    3.3943   -4.0528    8.7264 C      0
    3.0824   -3.7963   10.0486 C      0
    3.3153   -2.5293   10.5927 C      0
    3.8543   -1.5289    9.8225 C      0
    2.6904   -6.3167    8.8680 C      0
    4.7749   -0.6339    1.9100 C      0
    3.3934   -1.0016    1.4515 C      0
    2.2979   -0.1541    1.7080 C      0
    1.0357   -0.5620    1.2766 C      0
    0.8538   -1.7608    0.5930 C      0
    1.9365   -2.5877    0.3324 C      0
    3.1982   -2.2037    0.7703 C      0
    2.4650    1.1737    2.4060 C      0
  1  2  1
  1  4  1
  1  6  1
  1 11  1
  2 14  1
  3 14  1
  3 23  1
  4 31  2
  5 31  1
  5 40  1
  6 17  1
  7 18  1
  7 22  1
  8 34  1
  9 35  1
  9 39  1
 10 11  1
 10 14  2
 11 15  2
 12 13  1
 12 31  1
 13 32  2
 15 16  1
 16 17  4
 16 21  4
 17 18  4
 18 19  4
 19 20  4
 20 21  4
 23 24  1
 24 25  4
 24 29  4
 25 26  4
 25 30  1
 26 27  4
 27 28  4
 28 29  4
 32 33  1
 33 34  4
 33 38  4
 34 35  4
 35 36  4
 36 37  4
 37 38  4
 40 41  1
 41 42  4
 41 46  4
 42 43  4
 42 47  1
 43 44  4
 44 45  4
 45 46  4
M  END
>  <MOL_ID>
molbank-2019-M1057-s003

>  <DOI>
10.3390/M1057

$$$$

File : molbank-2019-M1057-s002.mol

 81 86  0  0  0  0  0  0  0  0999 V2000
    5.8447    3.5841    4.8453 Ni     0
    5.2278    4.4926    2.9956 S      0
    4.3498    7.4066    2.7108 S      0
    6.0349    1.7295    3.6235 S      0
    4.9696   -1.1081    3.6753 S      0
    6.2895    2.7343    6.4408 O      0
    7.2623    1.1480    8.2443 O      0
    4.2178   -3.3567    6.6324 O      0
    4.5354   -2.6911    6.2479 H      0
    3.2161   -5.2465    8.0893 O      0
    5.2751    6.3962    4.8810 N      0
    5.7315    5.2853    5.6202 N      0
    5.4795    0.3193    5.7992 N      0
    5.7611    1.0089    6.2684 H      0
    4.9822   -0.8065    6.4368 N      0
    5.0247    6.0793    3.6520 C      0
    6.0808    5.5927    6.8329 C      0
    5.9773    6.5003    7.0946 H      0
    6.6069    4.6922    7.8065 C      0
    6.6964    3.3079    7.5613 C      0
    7.2403    2.4759    8.5726 C      0
    7.7014    3.0131    9.7595 C      0
    8.0890    2.4476   10.4171 H      0
    7.5971    4.3947    9.9935 C      0
    7.9075    4.7605   10.8127 H      0
    7.0502    5.2136    9.0456 C      0
    6.9673    6.1442    9.2201 H      0
    7.7909    0.2436    9.2247 C      0
    8.7302    0.4623    9.3967 H      0
    7.7248   -0.6747    8.8901 H      0
    7.2780    0.3269   10.0565 H      0
    4.5363    6.8717    0.9900 C      0
    4.6915    7.6783    0.4379 H      0
    5.3536    6.3163    0.9328 H      0
    3.3987    6.0898    0.3598 C      0
    3.4508    5.8729   -1.0268 C      0
    2.3986    5.1887   -1.6412 C      0
    2.4227    5.0426   -2.5795 H      0
    1.3200    4.7204   -0.9089 C      0
    0.6074    4.2671   -1.3445 H      0
    1.2837    4.9163    0.4657 C      0
    0.5539    4.5867    0.9766 H      0
    2.3254    5.5994    1.0899 C      0
    2.2998    5.7311    2.0306 H      0
    4.6150    6.3756   -1.8412 C      0
    4.5452    6.0322   -2.7561 H      0
    5.4536    6.0650   -1.4394 H      0
    4.6037    7.3548   -1.8569 H      0
    5.5013    0.3548    4.4770 C      0
    4.7309   -0.6735    7.6947 C      0
    4.9114    0.1564    8.1208 H      0
    4.1777   -1.7673    8.4700 C      0
    3.9446   -3.0357    7.9169 C      0
    3.3943   -4.0528    8.7264 C      0
    3.0824   -3.7963   10.0486 C      0
    2.7085   -4.4830   10.5893 H      0
    3.3153   -2.5293   10.5927 C      0
    3.0981   -2.3600   11.5017 H      0
    3.8543   -1.5289    9.8225 C      0
    4.0107   -0.6720   10.2025 H      0
    2.6904   -6.3167    8.8680 C      0
    3.2646   -6.4649    9.6478 H      0
    2.6605   -7.1319    8.3252 H      0
    1.7857   -6.0896    9.1675 H      0
    4.7749   -0.6339    1.9100 C      0
    4.9151    0.3408    1.8058 H      0
    5.4482   -1.1051    1.3591 H      0
    3.3934   -1.0016    1.4515 C      0
    2.2979   -0.1541    1.7080 C      0
    1.0357   -0.5620    1.2766 C      0
    0.2831   -0.0094    1.4540 H      0
    0.8538   -1.7608    0.5930 C      0
   -0.0154   -2.0137    0.3036 H      0
    1.9365   -2.5877    0.3324 C      0
    1.8174   -3.4035   -0.1387 H      0
    3.1982   -2.2037    0.7703 C      0
    3.9427   -2.7703    0.6029 H      0
    2.4650    1.1737    2.4060 C      0
    1.5869    1.5917    2.5284 H      0
    3.0324    1.7587    1.8627 H      0
    2.8849    1.0325    3.2802 H      0
  1  2  1
  1  4  1
  1  6  1
  1 12  1
  2 16  1
  3 16  1
  3 32  1
  4 49  2
  5 49  1
  5 65  1
  6 20  1
  7 21  1
  7 28  1
  8  9  1
  8 53  1
 10 54  1
 10 61  1
 11 12  1
 11 16  2
 12 17  2
 13 14  1
 13 15  1
 13 49  1
 15 50  2
 17 18  1
 17 19  1
 19 20  4
 19 26  4
 20 21  4
 21 22  4
 22 23  1
 22 24  4
 24 25  1
 24 26  4
 26 27  1
 28 29  1
 28 30  1
 28 31  1
 32 33  1
 32 34  1
 32 35  1
 35 36  4
 35 43  4
 36 37  4
 36 45  1
 37 38  1
 37 39  4
 39 40  1
 39 41  4
 41 42  1
 41 43  4
 43 44  1
 45 46  1
 45 47  1
 45 48  1
 50 51  1
 50 52  1
 52 53  4
 52 59  4
 53 54  4
 54 55  4
 55 56  1
 55 57  4
 57 58  1
 57 59  4
 59 60  1
 61 62  1
 61 63  1
 61 64  1
 65 66  1
 65 67  1
 65 68  1
 68 69  4
 68 76  4
 69 70  4
 69 78  1
 70 71  1
 70 72  4
 72 73  1
 72 74  4
 74 75  1
 74 76  4
 76 77  1
 78 79  1
 78 80  1
 78 81  1
M  END
>  <MOL_ID>
molbank-2019-M1057-s002

>  <DOI>
10.3390/M1057

$$$$

File : molbank-2019-M1056-s003.mol

 22 26  0  0  0  0  0  0  0  0999 V2000
   -3.4126    0.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9287   -0.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437   -0.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1425    0.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9267    0.6702    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4299   -0.8245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7148   -0.4130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7148    0.4120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4274    0.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0009   -0.8266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7142   -0.4130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7142    0.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0009    0.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286   -0.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1431   -0.4130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1431    0.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286    0.8245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9277   -0.6680    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4126   -0.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9277    0.6669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4259    1.6505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286   -1.6505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  1  1  0
  3  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9  4  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  8  1  0
 11 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 12  2  0
 15 18  1  0
 18 19  1  0
 19 20  2  0
 20 16  1  0
  9 21  2  0
 14 22  2  0
M  END
>  <MOL_ID>
molbank-2019-M1056-s003

>  <DOI>
10.3390/M1056

$$$$

File : molbank-2019-M1056-s002.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 12 13 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C -2.063405 -0.408480 0.000000 0
M  V30 2 C -1.579476 -1.076641 0.000000 0
M  V30 3 C -0.794476 -0.822870 0.000000 0
M  V30 4 C -0.793247 0.002128 0.000000 0
M  V30 5 S -1.577488 0.258236 0.000000 0
M  V30 6 N -0.080621 -1.236434 0.000000 0
M  V30 7 C 0.634465 -0.824999 0.000000 0
M  V30 8 N 0.635693 0.000000 0.000000 0
M  V30 9 C -0.078162 0.413564 0.000000 0
M  V30 10 O -0.076934 1.238563 0.000000 0
M  V30 11 C 1.348321 -1.238563 0.000000 0
M  V30 12 Cl 2.063405 -0.827127 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 2 3 4
M  V30 4 1 4 5
M  V30 5 1 5 1
M  V30 6 1 3 6
M  V30 7 2 6 7
M  V30 8 1 7 8
M  V30 9 1 8 9
M  V30 10 1 9 4
M  V30 11 2 9 10
M  V30 12 1 7 11
M  V30 13 1 11 12
M  V30 END BOND
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2019-M1056-s002

>  <DOI>
10.3390/M1056

$$$$

File : molbank-2019-M1055-s001.mol

 31 34  0  0  0  0  0  0  0  0999 V2000
   -3.7965    0.9157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7965    0.0907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0820   -0.3218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3676    0.0907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3676    0.9157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0820    1.3282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5707    1.1292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9873    0.5459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2522    0.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3813    1.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1961    1.8643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4156    1.9488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1301    1.5363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7432    2.0883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4076    2.8420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5871    2.7558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5278    1.8334    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8201    3.5565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1301    0.7113    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8445    0.2988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8445   -0.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1301   -0.9387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1301   -1.7637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8445   -2.1762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5590   -1.7637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5590   -0.9387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3840   -1.7637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7965   -1.0492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0581   -2.9731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4747   -3.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6086    2.5788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  7  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 12  2  0
 17 14  2  0
 15 18  1  0
 13 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 25 27  1  0
 27 28  1  0
 24 29  1  0
 29 30  1  0
 11 31  1  0
M  END
>  <MOL_ID>
molbank-2019-M1055-s001

>  <DOI>
10.3390/M1055

$$$$

File : molbank-2019-M1054-s002.mol

 51 51  0  0  0  0  0  0  0  0999 V2000
    4.1059   -0.8543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4558   -0.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4558    0.2718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1059    0.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7561    0.2718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7561   -0.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4063    0.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0564    0.2718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7066    0.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7066    1.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3568    1.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0070    1.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0070    0.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3568    0.2718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4063   -0.8543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0564    1.7733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4063    1.3979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0564   -0.4789    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7561    1.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7561    2.5241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1059    1.3979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4063    2.8994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1059    2.8994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7561    3.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7066   -0.8543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3568   -0.4789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7066   -1.6051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0564   -1.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3568   -1.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7066   -2.3558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3568   -1.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0070   -0.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0070    0.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3568    0.4888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7066    0.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7066   -0.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0564    0.4888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4063    0.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7561    0.4888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7561    1.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1059    1.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4558    1.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4558    0.4888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1059    0.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0564   -1.0127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4063    1.6149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0564    1.2395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4063   -0.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2674   -3.2748    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    5.4958   -3.2748    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    6.3208   -3.2748    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  6 15  1  0
 10 16  1  0
  7 17  1  6
  8 18  1  6
 17 19  1  0
 19 20  1  0
 19 21  2  0
 20 22  1  0
 20 23  1  0
 20 24  1  0
 18 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 31  1  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 39  1  0
 36 45  1  0
 40 46  1  0
 37 47  1  6
 38 48  1  6
 50 51  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  50  51
M  SMT   1 II
M  END
>  <MOL_ID>
molbank-2019-M1054-s002

>  <DOI>
10.3390/M1054

$$$$

File : molbank-2019-M1053-s001.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 10 10 0 0 0
M  V30 BEGIN ATOM
M  V30 1 N -1.070467 0.412500 0.000000 0
M  V30 2 N -1.070467 -0.412500 0.000000 0
M  V30 3 C -0.355995 -0.825000 0.000000 0
M  V30 4 C 0.358476 -0.412500 0.000000 0
M  V30 5 C 0.358476 0.412500 0.000000 0
M  V30 6 C -0.355995 0.825000 0.000000 0
M  V30 7 Br -0.355995 1.647137 0.000000 0
M  V30 8 Br -0.355995 -1.647137 0.000000 0
M  V30 9 N 1.070467 0.823568 0.000000 0
M  V30 10 N 1.070466 -0.823567 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 2 3 4
M  V30 4 1 4 5
M  V30 5 2 5 6
M  V30 6 1 6 1
M  V30 7 1 6 7
M  V30 8 1 3 8
M  V30 9 1 5 9
M  V30 10 1 4 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2019-M1053-s001

>  <DOI>
10.3390/M1053

$$$$

File : molbank-2019-M1052-s001.mol

 19 20  0  0  0  0  0  0  0  0999 V2000
    3.6401    6.5394   10.1987 S      0
    2.8305    4.0488    9.4302 N      0
    4.6940    4.2221   10.7228 N      0
    4.8802    2.8296   10.6273 N      0
    3.6864    4.8539   10.0930 C      0
    1.8061    4.3783    8.5040 C      0
    1.5061    3.4283    7.5312 C      0
    0.5654    3.7112    6.5503 C      0
   -0.0982    4.9343    6.5140 C      0
    0.1634    5.8399    7.5348 C      0
    1.0944    5.5732    8.5302 C      0
   -1.0718    5.2739    5.4137 C      0
    4.5815    2.1701   11.9041 C      0
    6.1126    2.5044    9.9757 C      0
    6.8645    1.3923   10.3586 C      0
    7.9974    1.0365    9.6416 C      0
    8.4180    1.7867    8.5623 C      0
    7.6890    2.9094    8.1973 C      0
    6.5432    3.2668    8.8875 C      0
  1  5  1
  2  5  1
  2  6  1
  3  4  1
  3  5  1
  4 13  1
  4 14  1
  6  7  1
  6 11  1
  7  8  1
  8  9  1
  9 10  1
  9 12  1
 10 11  1
 14 15  1
 14 19  1
 15 16  1
 16 17  1
 17 18  1
 18 19  1
M  END
>  <MOL_ID>
molbank-2019-M1052-s001

>  <DOI>
10.3390/M1052

$$$$

File : molbank-2019-M1051-s002.mol

 64 66  0  0  0  0  0  0  0  0999 V2000
    6.4294    1.6743   17.3021 C      0
    5.9222    1.6447   16.0172 C      0
    5.8557    2.4265   15.5186 H      0
    5.5174    0.4397   15.4840 C      0
    5.1838    0.4066   14.6164 H      0
    5.6024   -0.6952   16.2167 C      0
    5.3201   -1.5037   15.8532 H      0
    6.0922   -0.6557   17.4666 C      0
    6.1422   -1.4424   17.9608 H      0
    6.5250    0.5263   18.0346 C      0
    6.8732    0.5396   18.8966 H      0
    7.9201    5.6853   18.5656 C      0
    7.8254    7.0384   18.8064 C      0
    7.1199    7.3751   19.3106 H      0
    8.7809    7.8914   18.2970 C      0
    8.7125    8.8053   18.4535 H      0
    9.8233    7.4101   17.5661 C      0
   10.4677    7.9920   17.2325 H      0
    9.9199    6.0603   17.3231 C      0
   10.6317    5.7331   16.8217 H      0
    8.9731    5.1864   17.8156 C      0
    9.0401    4.2749   17.6462 H      0
    5.7154    2.9781   20.0489 O      0
    6.9202    4.9125   19.1056 O      0
    6.7975    2.9254   17.7599 O      0
    6.9458    3.3257   19.3260 P      0
    8.2399    2.8827   19.8348 O      0
    1.8984    2.1173   20.2028 C      0
    2.8256    2.1858   20.5129 H      0
    1.8646    2.3498   18.7046 C      0
    2.2462    3.2176   18.5017 H      0
    0.9448    2.3447   18.3959 H      0
    2.6510    1.2653   17.9810 C      0
    2.5947    1.4097   17.0234 H      0
    3.5843    1.3162   18.2387 H      0
    2.1090   -0.1107   18.3162 C      0
    1.1973   -0.1870   17.9934 H      0
    2.6431   -0.7864   17.8700 H      0
    2.1370   -0.3498   19.8048 C      0
    3.0565   -0.3622   20.1123 H      0
    1.7438   -1.2154   19.9997 H      0
    1.3651    0.7379   20.5511 C      0
    0.4256    0.6860   20.3168 H      0
    1.4453    0.5925   21.5068 H      0
    1.4482    4.5844   20.7982 C      0
    1.3127    4.8572   19.8669 H      0
    0.4956    5.3761   21.6734 C      0
    0.5468    5.0490   22.5851 H      0
   -0.4133    5.2484   21.3591 H      0
    0.8366    6.8596   21.6474 C      0
    0.6615    7.2128   20.7610 H      0
    0.2658    7.3304   22.2745 H      0
    2.2839    7.1107   22.0062 C      0
    2.4800    8.0566   21.9171 H      0
    2.4368    6.8577   22.9300 H      0
    3.1988    6.3235   21.1138 C      0
    4.1171    6.4705   21.3885 H      0
    3.1054    6.6406   20.2017 H      0
    2.8925    4.8311   21.1610 C      0
    3.4695    4.3609   20.5398 H      0
    3.0668    4.4915   22.0525 H      0
    1.0675    3.1327   20.9278 N      0
    0.2415    3.0921   20.5850 H      0
    1.0434    2.9386   21.7388 H      0
  1  2  1
  1 10  1
  1 25  1
  2  3  1
  2  4  1
  4  5  1
  4  6  1
  6  7  1
  6  8  1
  8  9  1
  8 10  1
 10 11  1
 12 13  1
 12 21  1
 12 24  1
 13 14  1
 13 15  1
 15 16  1
 15 17  1
 17 18  1
 17 19  1
 19 20  1
 19 21  1
 21 22  1
 23 26  1
 24 26  1
 25 26  1
 26 27  1
 28 29  1
 28 30  1
 28 42  1
 28 62  1
 30 31  1
 30 32  1
 30 33  1
 33 34  1
 33 35  1
 33 36  1
 36 37  1
 36 38  1
 36 39  1
 39 40  1
 39 41  1
 39 42  1
 42 43  1
 42 44  1
 45 46  1
 45 47  1
 45 59  1
 45 62  1
 47 48  1
 47 49  1
 47 50  1
 50 51  1
 50 52  1
 50 53  1
 53 54  1
 53 55  1
 53 56  1
 56 57  1
 56 58  1
 56 59  1
 59 60  1
 59 61  1
 62 63  1
 62 64  1
M  END
>  <MOL_ID>
molbank-2019-M1051-s002

>  <DOI>
10.3390/M1051

$$$$

File : molbank-2019-M1050-s001.mol

 23 27  0  0  0  0  0  0  0  0999 V2000
   13.1045   -9.1632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4594   -8.4508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8473   -8.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8473   -7.3882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4576   -7.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6763   -7.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0673   -7.3846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0673   -8.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6819   -8.4455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2903   -8.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2903   -7.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9678   -7.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3901   -7.7295    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    9.9729   -8.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2662   -8.9594    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9795   -9.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2731   -9.6766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9820   -9.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3962   -9.1632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1003   -8.5181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3949   -8.4504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1007   -7.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5118   -7.2218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 19  1  1  0  0  0  0
  2  8  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  7  5  1  0  0  0  0
 11  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 14  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 13 22  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 21 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
>  <MOL_ID>
molbank-2019-M1050-s001

>  <DOI>
10.3390/M1050

$$$$

File : molbank-2019-M1048-s003.mol

 21 23  0  0  0  0  0  0  0  0999 V2000
   -0.8902    1.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781    1.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781    2.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6047    1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3192    1.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3192    0.2629    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6047   -0.1496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8902    0.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6040    1.2449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0874    1.9102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6040    2.5755    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9067    1.9102    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3192    2.6246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6047   -0.9746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8902   -1.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8902   -2.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1758   -2.6246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5387   -2.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5387   -1.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1758   -0.9746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2532   -2.6246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  1  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  1  1  0
  2  9  1  0
  9 10  1  0
 10 11  2  0
 11  3  1  0
 10 12  1  0
 12 13  1  0
  7 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 18 21  1  0
M  END
>  <MOL_ID>
molbank-2019-M1048-s003

>  <DOI>
10.3390/M1048

$$$$

File : molbank-2019-M1047-s004.mol

 47 52  0  0  0  0  0  0  0  0999 V2000
    5.8447    3.5841    4.8454 Ni     0
    5.2277    4.4927    2.9957 S      0
    4.3498    7.4066    2.7108 S      0
    6.0349    1.7296    3.6235 S      0
    4.9696   -1.1081    3.6754 S      0
    6.2896    2.7343    6.4407 O      0
    7.2623    1.1480    8.2444 O      0
    4.2178   -3.3567    6.6325 O      0
    3.2161   -5.2465    8.0892 O      0
    5.2751    6.3962    4.8810 N      0
    5.7315    5.2853    5.6202 N      0
    5.4796    0.3193    5.7992 N      0
    4.9822   -0.8065    6.4368 N      0
    5.0247    6.0792    3.6520 C      0
    6.0811    5.5926    6.8328 C      0
    6.6071    4.6922    7.8065 C      0
    6.6961    3.3078    7.5613 C      0
    7.2403    2.4759    8.5727 C      0
    7.7011    3.0131    9.7594 C      0
    7.5969    4.3946    9.9935 C      0
    7.0505    5.2135    9.0457 C      0
    7.7907    0.2436    9.2247 C      0
    4.5360    6.8717    0.9900 C      0
    3.3987    6.0898    0.3598 C      0
    3.4509    5.8729   -1.0268 C      0
    2.3984    5.1887   -1.6412 C      0
    1.3197    4.7203   -0.9088 C      0
    1.2838    4.9164    0.4656 C      0
    2.3252    5.5993    1.0899 C      0
    4.6153    6.3756   -1.8413 C      0
    5.5015    0.3547    4.4770 C      0
    4.7310   -0.6734    7.6947 C      0
    4.1779   -1.7673    8.4701 C      0
    3.9449   -3.0358    7.9169 C      0
    3.3944   -4.0528    8.7263 C      0
    3.0822   -3.7963   10.0487 C      0
    3.3150   -2.5294   10.5928 C      0
    3.8544   -1.5289    9.8225 C      0
    2.6908   -6.3168    8.8680 C      0
    4.7747   -0.6338    1.9099 C      0
    3.3934   -1.0015    1.4514 C      0
    2.2979   -0.1540    1.7079 C      0
    1.0356   -0.5620    1.2766 C      0
    0.8538   -1.7608    0.5930 C      0
    1.9367   -2.5877    0.3324 C      0
    3.1985   -2.2037    0.7703 C      0
    2.4653    1.1737    2.4060 C      0
  1  2  1
  1  4  1
  1  6  1
  1 11  1
  2 14  1
  3 14  1
  3 23  1
  4 31  2
  5 31  1
  5 40  1
  6 17  1
  7 18  1
  7 22  1
  8 34  1
  9 35  1
  9 39  1
 10 11  1
 10 14  2
 11 15  2
 12 13  1
 12 31  1
 13 32  2
 15 16  1
 16 17  4
 16 21  4
 17 18  4
 18 19  4
 19 20  4
 20 21  4
 23 24  1
 24 25  4
 24 29  4
 25 26  4
 25 30  1
 26 27  4
 27 28  4
 28 29  4
 32 33  1
 33 34  4
 33 38  4
 34 35  4
 35 36  4
 36 37  4
 37 38  4
 40 41  1
 41 42  4
 41 46  4
 42 43  4
 42 47  1
 43 44  4
 44 45  4
 45 46  4
M  END
>  <MOL_ID>
molbank-2019-M1047-s004

>  <DOI>
10.3390/M1047

$$$$

File : molbank-2019-M1047-s003.mol

 81 86  0  0  0  0  0  0  0  0999 V2000
    5.8447    3.5841    4.8454 Ni     0
    5.2277    4.4927    2.9957 S      0
    4.3498    7.4066    2.7108 S      0
    6.0349    1.7296    3.6235 S      0
    4.9696   -1.1081    3.6754 S      0
    6.2896    2.7343    6.4407 O      0
    7.2623    1.1480    8.2444 O      0
    4.2178   -3.3567    6.6325 O      0
    4.5321   -2.6910    6.2481 H      0
    3.2161   -5.2465    8.0892 O      0
    5.2751    6.3962    4.8810 N      0
    5.7315    5.2853    5.6202 N      0
    5.4796    0.3193    5.7992 N      0
    5.7590    1.0086    6.2677 H      0
    4.9822   -0.8065    6.4368 N      0
    5.0247    6.0792    3.6520 C      0
    6.0811    5.5926    6.8328 C      0
    5.9772    6.4997    7.0953 H      0
    6.6071    4.6922    7.8065 C      0
    6.6961    3.3078    7.5613 C      0
    7.2403    2.4759    8.5727 C      0
    7.7011    3.0131    9.7594 C      0
    8.0886    2.4480   10.4174 H      0
    7.5969    4.3946    9.9935 C      0
    7.9073    4.7606   10.8134 H      0
    7.0505    5.2135    9.0457 C      0
    6.9673    6.1436    9.2204 H      0
    7.7907    0.2436    9.2247 C      0
    8.7305    0.4616    9.3973 H      0
    7.7245   -0.6753    8.8908 H      0
    7.2782    0.3269   10.0558 H      0
    4.5360    6.8717    0.9900 C      0
    4.6915    7.6783    0.4375 H      0
    5.3536    6.3165    0.9324 H      0
    3.3987    6.0898    0.3598 C      0
    3.4509    5.8729   -1.0268 C      0
    2.3984    5.1887   -1.6412 C      0
    2.4231    5.0420   -2.5795 H      0
    1.3197    4.7203   -0.9088 C      0
    0.6077    4.2670   -1.3449 H      0
    1.2838    4.9164    0.4656 C      0
    0.5539    4.5869    0.9767 H      0
    2.3252    5.5993    1.0899 C      0
    2.3001    5.7314    2.0304 H      0
    4.6153    6.3756   -1.8413 C      0
    4.5456    6.0332   -2.7568 H      0
    5.4534    6.0651   -1.4393 H      0
    4.6040    7.3554   -1.8572 H      0
    5.5015    0.3547    4.4770 C      0
    4.7310   -0.6734    7.6947 C      0
    4.9114    0.1561    8.1212 H      0
    4.1779   -1.7673    8.4701 C      0
    3.9449   -3.0358    7.9169 C      0
    3.3944   -4.0528    8.7263 C      0
    3.0822   -3.7963   10.0487 C      0
    2.7086   -4.4826   10.5890 H      0
    3.3150   -2.5294   10.5928 C      0
    3.0983   -2.3596   11.5020 H      0
    3.8544   -1.5289    9.8225 C      0
    4.0106   -0.6721   10.2020 H      0
    2.6908   -6.3168    8.8680 C      0
    3.2648   -6.4655    9.6483 H      0
    2.6605   -7.1319    8.3247 H      0
    1.7856   -6.0896    9.1669 H      0
    4.7747   -0.6338    1.9099 C      0
    4.9151    0.3407    1.8061 H      0
    5.4486   -1.1051    1.3587 H      0
    3.3934   -1.0015    1.4514 C      0
    2.2979   -0.1540    1.7079 C      0
    1.0356   -0.5620    1.2766 C      0
    0.2834   -0.0093    1.4532 H      0
    0.8538   -1.7608    0.5930 C      0
   -0.0151   -2.0136    0.3039 H      0
    1.9367   -2.5877    0.3324 C      0
    1.8175   -3.4042   -0.1384 H      0
    3.1985   -2.2037    0.7703 C      0
    3.9424   -2.7703    0.6029 H      0
    2.4653    1.1737    2.4060 C      0
    1.5873    1.5914    2.5283 H      0
    3.0328    1.7593    1.8624 H      0
    2.8846    1.0324    3.2805 H      0
  1  2  1
  1  4  1
  1  6  1
  1 12  1
  2 16  1
  3 16  1
  3 32  1
  4 49  2
  5 49  1
  5 65  1
  6 20  1
  7 21  1
  7 28  1
  8  9  1
  8 53  1
 10 54  1
 10 61  1
 11 12  1
 11 16  2
 12 17  2
 13 14  1
 13 15  1
 13 49  1
 15 50  2
 17 18  1
 17 19  1
 19 20  4
 19 26  4
 20 21  4
 21 22  4
 22 23  1
 22 24  4
 24 25  1
 24 26  4
 26 27  1
 28 29  1
 28 30  1
 28 31  1
 32 33  1
 32 34  1
 32 35  1
 35 36  4
 35 43  4
 36 37  4
 36 45  1
 37 38  1
 37 39  4
 39 40  1
 39 41  4
 41 42  1
 41 43  4
 43 44  1
 45 46  1
 45 47  1
 45 48  1
 50 51  1
 50 52  1
 52 53  4
 52 59  4
 53 54  4
 54 55  4
 55 56  1
 55 57  4
 57 58  1
 57 59  4
 59 60  1
 61 62  1
 61 63  1
 61 64  1
 65 66  1
 65 67  1
 65 68  1
 68 69  4
 68 76  4
 69 70  4
 69 78  1
 70 71  1
 70 72  4
 72 73  1
 72 74  4
 74 75  1
 74 76  4
 76 77  1
 78 79  1
 78 80  1
 78 81  1
M  END
>  <MOL_ID>
molbank-2019-M1047-s003

>  <DOI>
10.3390/M1047

$$$$

File : molbank-2019-M1046-s001.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 1.779976 -0.694662 0.000000 0
M  V30 2 C 1.779976 -1.519662 0.000000 0
M  V30 3 C 2.494447 -1.932162 0.000000 0
M  V30 4 C 3.208918 -1.519662 0.000000 0
M  V30 5 C 3.208918 -0.694662 0.000000 0
M  V30 6 C 2.494447 -0.282162 0.000000 0
M  V30 7 C 1.067985 -0.283594 0.000000 0
M  V30 8 C 0.355995 -0.694662 0.000000 0
M  V30 9 C -0.355995 -0.283594 0.000000 0
M  V30 10 C -1.067986 -0.694662 0.000000 0
M  V30 11 C -1.779976 -0.283594 0.000000 0
M  V30 12 C -2.491967 -0.694662 0.000000 0
M  V30 13 N -0.355995 0.538542 0.000000 0
M  V30 14 C -3.206438 -0.282162 0.000000 0
M  V30 15 C -3.920909 -0.694662 0.000000 0
M  V30 16 C -3.920909 -1.519662 0.000000 0
M  V30 17 C -3.206438 -1.932162 0.000000 0
M  V30 18 C -2.491967 -1.519662 0.000000 0
M  V30 19 C -3.618938 0.432309 0.000000 0
M  V30 20 C -2.793938 0.432309 0.000000 0
M  V30 21 C -1.779976 -1.930729 0.000000 0
M  V30 22 Cl 3.920909 -1.930729 0.000000 0
M  V30 23 N 1.067984 0.538542 0.000000 0
M  V30 24 C 1.649322 1.119879 0.000000 0
M  V30 25 N 2.443445 0.907095 0.000000 0
M  V30 26 N 1.436538 1.914002 0.000000 0
M  V30 27 Cl 2.387921 1.932162 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 2 3 4
M  V30 4 1 4 5
M  V30 5 2 5 6
M  V30 6 1 6 1
M  V30 7 1 1 7
M  V30 8 1 7 8
M  V30 9 1 8 9
M  V30 10 1 9 10
M  V30 11 2 10 11
M  V30 12 1 11 12
M  V30 13 2 9 13
M  V30 14 1 12 14
M  V30 15 1 14 15
M  V30 16 1 15 16
M  V30 17 1 16 17
M  V30 18 2 17 18
M  V30 19 1 18 12
M  V30 20 1 14 19
M  V30 21 1 14 20
M  V30 22 1 18 21
M  V30 23 1 4 22
M  V30 24 1 7 23
M  V30 25 1 13 23
M  V30 26 1 23 24
M  V30 27 1 24 25
M  V30 28 2 24 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2019-M1046-s001

>  <DOI>
10.3390/M1046

$$$$

File : molbank-2019-M1045-s001.mol

 27 31  0  0  0  0  0  0  0  0  1 V2000
   19.2789   -5.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2789   -6.9982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4307   -7.6632    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   21.5826   -6.9982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.5826   -5.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4307   -5.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7342   -5.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1272   -5.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4307   -3.6733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9881   -3.6805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6873   -3.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0223   -4.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9122   -5.5441    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   23.9492   -5.5441    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   24.8391   -4.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1743   -3.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8733   -3.6805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1573   -4.6944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7041   -4.6944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8143   -3.7060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5992   -4.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7382   -5.5696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0392   -5.8462    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   26.8223   -5.8462    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   28.1232   -5.5696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2622   -4.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0472   -3.7060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  1  8  1  0  0  0  0
  6  9  2  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17  7  2  0  0  0  0
 15 18  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 19  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 18  2  0  0  0  0
M  END
>  <MOL_ID>
molbank-2019-M1045-s001

>  <DOI>
10.3390/M1045

$$$$

File : molbank-2019-M1043-s001.mol

 20 20  0  0  0  0  0  0  0  0999 V2000
   -1.6993   -0.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6993   -1.0944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9848   -1.5069    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2703   -1.0944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2703   -0.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9848    0.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4442    0.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9848    0.9681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1978   -0.1925    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7499    0.4206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3374    1.1351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5304    0.9636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0806    1.5137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0904    2.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8723    2.5719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4832    2.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2590    2.2939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4112    3.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4112    0.1417    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9505   -3.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  1  0
  5  7  1  0
  6  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12  7  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  1 19  1  0
A   20
9
M  END
>  <MOL_ID>
molbank-2019-M1043-s001

>  <DOI>
10.3390/M1043

$$$$

File : molbank-2019-M1042-s001.mol

 43 49  0  0  1  0  0  0  0  0999 V2000
   -1.2511   -0.4634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2511   -1.1765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6335   -1.5331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0159   -1.1765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0159   -0.4634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6335   -0.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6017   -1.5331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2193   -1.1765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2193   -0.4634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6017   -0.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8368   -0.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8368    0.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2193    0.9629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6017    0.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4544   -0.4634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0720   -0.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0720    0.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4544    0.9629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3119    1.7350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6027    1.6604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1264    2.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3463    2.8664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4301    2.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0023    0.2235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2193    0.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0159    0.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1377   -2.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8368   -0.8199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1292   -2.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9293   -0.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3485   -0.8199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9293   -1.3969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0616   -0.8199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4181   -1.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2431   -1.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6556   -2.1520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2431   -2.8664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4181   -2.8664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0056   -2.1520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6556    0.7272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1118   -0.5942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4584   -1.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 11 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 12  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 18  1  0
 21 22  1  6
 22 23  2  0
 22 24  1  0
 17 25  1  1
  9 26  1  1
  5 27  1  1
  3 28  1  1
 11 29  1  6
  3 30  1  6
  1 31  1  6
 31 32  1  0
 32 33  1  0
  2 33  1  1
 32 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 35  1  0
 25 41  2  0
 25 42  1  0
 42 43  1  0
M  END
>  <MOL_ID>
molbank-2019-M1042-s001

>  <DOI>
10.3390/M1042

$$$$

File : molbank-2019-M1041-s001.mol

 21 21  0  0  0  0            999 V2000
    6.2533    2.5268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    3.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2101    3.3507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0461    3.7253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3317    3.3127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3317    2.4877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0461    2.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7606    2.4877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7606    3.3127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0461    4.5503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0461    1.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4751    3.7252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7606    0.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3317    0.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4751    1.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1895    0.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9040    1.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6185    0.8377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9040    2.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1895    0.0127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6185    1.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  3  2  1  0  0  0  0
 12  3  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2019-M1041-s001

>  <DOI>
10.3390/M1041

$$$$

File : molbank-2019-M1040-s002.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C -2.731486 1.126826 0.000000 0
M  V30 2 N -1.927315 0.955894 0.000000 0
M  V30 3 C -1.841379 0.138262 0.000000 0
M  V30 4 N -2.592437 -0.196131 0.000000 0
M  V30 5 C -3.142554 0.414836 0.000000 0
M  V30 6 C -1.129389 -0.272806 0.000000 0
M  V30 7 C -1.129389 -1.094942 0.000000 0
M  V30 8 C -0.417399 -1.506010 0.000000 0
M  V30 9 N 0.294592 -1.094942 0.000000 0
M  V30 10 C 0.294592 -0.272806 0.000000 0
M  V30 11 C -0.417399 0.138262 0.000000 0
M  V30 12 C 1.006583 0.138262 0.000000 0
M  V30 13 C 1.006583 0.960398 0.000000 0
M  V30 14 C 1.718573 1.371466 0.000000 0
M  V30 15 N 2.430564 0.960398 0.000000 0
M  V30 16 C 2.430564 0.138262 0.000000 0
M  V30 17 C 1.718573 -0.272806 0.000000 0
M  V30 18 Cl 3.142554 -0.272806 0.000000 0
M  V30 19 C -1.316350 1.506010 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 2 3 4
M  V30 4 1 4 5
M  V30 5 2 5 1
M  V30 6 1 3 6
M  V30 7 2 6 7
M  V30 8 1 7 8
M  V30 9 2 8 9
M  V30 10 1 9 10
M  V30 11 2 10 11
M  V30 12 1 11 6
M  V30 13 1 10 12
M  V30 14 2 12 13
M  V30 15 1 13 14
M  V30 16 2 14 15
M  V30 17 1 15 16
M  V30 18 2 16 17
M  V30 19 1 17 12
M  V30 20 1 16 18
M  V30 21 1 2 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2019-M1040-s002

>  <DOI>
10.3390/M1040

$$$$

File : molbank-2018-M1037-s001.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 29 2 0 0
M  V30 BEGIN ATOM
M  V30 1 N -0.922382 0.462455 0.000000 0
M  V30 2 C -0.922382 -0.190120 0.000000 0
M  V30 3 C -0.357236 -0.516407 0.000000 0
M  V30 4 C 0.207911 -0.190120 0.000000 0
M  V30 5 N 0.207911 0.462455 0.000000 0
M  V30 6 C -0.357236 0.788743 0.000000 0
M  V30 7 C -1.487529 -0.516407 0.000000 0
M  V30 8 C 0.773058 -0.516407 0.000000 0
M  V30 9 C -2.052675 -0.190120 0.000000 0
M  V30 10 C -2.617822 -0.516407 0.000000 0
M  V30 11 C -2.617822 -1.168982 0.000000 0
M  V30 12 C -2.052675 -1.495270 0.000000 0
M  V30 13 C -1.487529 -1.168982 0.000000 0
M  V30 14 C 0.773058 -1.168982 0.000000 0
M  V30 15 C 1.338204 -1.495270 0.000000 0
M  V30 16 C 1.903351 -1.168982 0.000000 0
M  V30 17 C 1.903351 -0.516407 0.000000 0
M  V30 18 C 1.338204 -0.190120 0.000000 0
M  V30 19 N 0.692869 0.899113 0.000000 0
M  V30 20 N 0.427443 1.495270 0.000000 0
M  V30 21 N -0.221558 1.427057 0.000000 0
M  V30 22 Br -3.182968 -1.495270 0.000000 0
M  V30 23 O 2.468497 -1.495270 0.000000 0
M  V30 24 C 3.182968 -1.082770 0.000000 0
M  V30 25 O 1.338204 0.462455 0.000000 0
M  V30 26 C 0.623733 0.874955 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 23 24
M  V30 2 1 16 23
M  V30 3 1 25 26
M  V30 4 1 18 25
M  V30 5 1 1 2
M  V30 6 2 2 3
M  V30 7 1 3 4
M  V30 8 1 4 5
M  V30 9 1 5 6
M  V30 10 1 6 1
M  V30 11 1 2 7
M  V30 12 1 4 8
M  V30 13 2 7 9
M  V30 14 1 9 10
M  V30 15 2 10 11
M  V30 16 1 11 12
M  V30 17 2 12 13
M  V30 18 1 13 7
M  V30 19 2 8 14
M  V30 20 1 14 15
M  V30 21 2 15 16
M  V30 22 1 16 17
M  V30 23 2 17 18
M  V30 24 1 18 8
M  V30 25 1 5 19
M  V30 26 2 19 20
M  V30 27 1 20 21
M  V30 28 2 21 6
M  V30 29 1 11 22
M  V30 END BOND
M  V30 BEGIN SGROUP
M  V30 1 SUP 1 ATOMS=(2 23 24) XBONDS=(1 2) LABEL=OMe CSTATE=(4 2 -0.565146 -
M  V30 0.326288 0)
M  V30 2 SUP 2 ATOMS=(2 25 26) XBONDS=(1 4) LABEL=OMe CSTATE=(4 4 0.000000 -
M  V30 -0.652575 0)
M  V30 END SGROUP
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2018-M1037-s001

>  <DOI>
10.3390/M1037

$$$$

File : molbank-2018-M1035-s003.mol

 19 19  0  0  0  0  0  0  0  0999 V2000
    4.7044    5.1448    2.0834 S      0
    5.1412    9.6976    0.4097 O      0
    5.2462    9.9790   -0.3799 H      0
    7.3227    5.8106    2.0608 N      0
    7.4989    5.3174    2.7525 H      0
    6.1129    6.9310    0.6266 N      0
    6.0874    5.9932    1.5770 C      0
    7.4690    7.4346    0.3846 C      0
    7.5078    8.4189    0.4798 H      0
    7.7892    7.1831   -0.5179 H      0
    8.2880    6.7383    1.4792 C      0
    9.0627    6.2560    1.0949 H      0
    8.6116    7.3878    2.1527 H      0
    4.9809    7.3330   -0.1946 C      0
    4.3335    6.5854   -0.2418 H      0
    5.2972    7.5178   -1.1139 H      0
    4.2792    8.5635    0.3455 C      0
    3.5061    8.7764   -0.2352 H      0
    3.9335    8.3680    1.2520 H      0
  1  7  2
  2  3  1
  2 17  1
  4  5  1
  4  7  1
  4 11  1
  6  7  1
  6  8  1
  6 14  1
  8  9  1
  8 10  1
  8 11  1
 11 12  1
 11 13  1
 14 15  1
 14 16  1
 14 17  1
 17 18  1
 17 19  1
M  END
>  <MOL_ID>
molbank-2018-M1035-s003

>  <DOI>
10.3390/M1035

$$$$

File : molbank-2018-M1035-s002.mol

  9  9  0  0  0  0  0  0  0  0999 V2000
    4.7044    5.1448    2.0834 S      0
    5.1412    9.6976    0.4097 O      0
    7.3227    5.8106    2.0608 N      0
    6.1129    6.9310    0.6266 N      0
    6.0874    5.9932    1.5770 C      0
    7.4690    7.4346    0.3846 C      0
    8.2880    6.7383    1.4792 C      0
    4.9809    7.3330   -0.1946 C      0
    4.2792    8.5635    0.3455 C      0
  1  5  2
  2  9  1
  3  5  1
  3  7  1
  4  5  1
  4  6  1
  4  8  1
  6  7  1
  8  9  1
M  END
>  <MOL_ID>
molbank-2018-M1035-s002

>  <DOI>
10.3390/M1035

$$$$

File : molbank-2018-M1034-s005.mol

 84 88  0  0  0  0  0  0  0  0  1 V2000
   25.5108   -6.4912    5.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3504   -7.3653    4.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7814   -5.9638    5.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.6445   -6.4642    6.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.7666   -6.6250    4.8722 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8323   -6.0948    4.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7302   -5.3869    3.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
   30.0295   -6.6191    4.4246 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7372   -6.2553    4.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
   30.2077   -7.6918    5.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1354   -8.2065    5.8286 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2357   -8.9262    6.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.9080   -7.6791    5.6709 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1997   -8.0307    6.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
   31.4734   -8.2674    5.4465 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5264   -9.0036    5.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
   34.8068   -8.0694    4.9267 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.8750   -8.8178    5.4877 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.1843   -8.7031    5.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.9350   -7.7912    4.4620 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.6217   -7.4314    4.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
   37.3793   -7.1101    4.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
   38.2898   -8.2378    3.7317 H   0  0  0  0  0  0  0  0  0  0  0  0
   39.0549   -9.8854    6.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.8496  -10.1235    5.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.5215  -10.1226    4.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
   41.1544  -10.3654    5.4431 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.7103  -10.5027    4.7521 H   0  0  0  0  0  0  0  0  0  0  0  0
   41.6166  -10.4013    6.6724 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.4848  -10.5813    6.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
   40.8217  -10.1761    7.7088 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.1492  -10.2017    8.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
   39.5204   -9.9090    7.5015 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.9727   -9.7478    8.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
   32.5156   -7.8024    4.9673 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.6269   -8.4630    5.3276 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.5639   -9.1332    5.8137 H   0  0  0  0  0  0  0  0  0  0  0  0
   35.6883   -9.7393    6.4093 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.7982  -10.2141    6.7580 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.7224   -9.5884    6.0475 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.6130   -6.0248    4.6286 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.9922   -7.1718    4.1819 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2742   -5.6834    5.7420 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0737   -5.2484    5.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5664   -5.1147    5.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2518   -5.9313    4.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1639   -7.6654    6.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3152   -7.4641    5.8394 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4481   -6.7061    5.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2616   -8.4104    5.8773 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0320   -8.2753    5.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0938   -9.5522    6.5552 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9316   -9.7338    7.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7919  -10.4952    7.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9849   -8.8033    7.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2157   -8.9405    7.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1242  -10.5185    6.6007 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9528  -11.3422    6.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.3993  -10.9011    5.9125 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3443  -11.9287    6.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5692  -12.0464    5.6775 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2774  -11.2600    4.7214 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7565  -10.5982    5.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.6750  -10.8685    4.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.8614  -11.8010    4.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.2629  -13.7473    6.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3892  -13.0429    6.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3753  -12.1531    6.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
   29.5501  -13.6938    5.8977 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3205  -13.2346    5.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
   29.5577  -15.0210    5.7608 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3359  -15.4523    5.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
   28.4321  -15.7021    5.7990 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4441  -16.5951    5.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.2760  -15.0664    5.9750 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5071  -15.5290    6.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2523  -10.2303    6.2105 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.1795  -11.1801    6.2926 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.9867  -11.9348    6.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1295  -12.9007    7.0313 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.1589  -13.6239    7.0931 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.0426  -13.1072    6.2633 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1777   -6.7994    6.5288 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7093   -9.8742    5.4147 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 41  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 41  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 15 35  1  0  0  0  0
 17 18  1  0  0  0  0
 17 36  1  0  0  0  0
 17 42  1  0  0  0  0
 18 19  1  0  0  0  0
 18 38  1  0  0  0  0
 19 20  1  0  0  0  0
 19 40  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 24 25  1  0  0  0  0
 24 33  1  0  0  0  0
 24 40  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 43 46  1  0  0  0  0
 43 83  1  0  0  0  0
 47 48  1  0  0  0  0
 47 55  1  0  0  0  0
 47 83  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 57  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 55 56  1  0  0  0  0
 57 58  1  0  0  0  0
 57 77  1  0  0  0  0
 59 60  1  0  0  0  0
 59 78  1  0  0  0  0
 59 84  1  0  0  0  0
 60 61  1  0  0  0  0
 60 80  1  0  0  0  0
 61 62  1  0  0  0  0
 61 82  1  0  0  0  0
 62 63  1  0  0  0  0
 62 64  1  0  0  0  0
 62 65  1  0  0  0  0
 66 67  1  0  0  0  0
 66 75  1  0  0  0  0
 66 82  1  0  0  0  0
 67 68  1  0  0  0  0
 67 69  1  0  0  0  0
 69 70  1  0  0  0  0
 69 71  1  0  0  0  0
 71 72  1  0  0  0  0
 71 73  1  0  0  0  0
 73 74  1  0  0  0  0
 73 75  1  0  0  0  0
 75 76  1  0  0  0  0
 77 78  1  0  0  0  0
 78 79  1  0  0  0  0
 80 81  1  0  0  0  0
 81 82  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2018-M1034-s005

>  <DOI>
10.3390/M1034

$$$$

File : molbank-2018-M1033-s012.mol

 36 40  0  0  0  0            999 V2000
   -1.4289   -0.2489    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.6614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.2489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.4864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.8136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.9886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.5761    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    0.9886    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    1.8136    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289    2.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.9886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.8136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.2261    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    2.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.0511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.4636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.0511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.4636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.0511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.2886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.3867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.1636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.8989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.4864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.8989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0862   -2.7194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8932   -2.8909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3057   -2.1764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7537   -1.5633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4658   -3.3325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2109   -4.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5961   -4.2886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1481   -3.6755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 14  1  0  0  0  0
 16 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
  9 22  1  1  0  0  0
 14 23  1  6  0  0  0
  7 24  1  1  0  0  0
  8 25  1  6  0  0  0
  1  7  1  0  0  0  0
  4 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 28  2  0  0  0  0
 29 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 30  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2018-M1033-s012

>  <DOI>
10.3390/M1033

$$$$

File : molbank-2018-M1033-s011.mol

 32 35  0  0  0  0            999 V2000
   -1.4277   -0.4082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1422   -0.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8566   -0.4082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1422   -1.6457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1422    1.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1422    0.8293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4277    0.4168    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7132    0.8293    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7132    1.6543    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4277    2.0668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0012    0.4168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7157    0.8293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7157    1.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0012    2.0668    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4302    2.0668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4302    2.8918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7157    3.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0012    2.8918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1447    3.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8591    2.8918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1447    4.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7132    2.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0012    1.2418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1422    0.0043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7132    0.0043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1422   -2.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8591   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8591   -3.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1422   -4.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4252   -3.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4252   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7082   -2.4736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 14  1  0  0  0  0
 16 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
  9 22  1  1  0  0  0
 14 23  1  6  0  0  0
  7 24  1  1  0  0  0
  8 25  1  6  0  0  0
  7  1  1  6  0  0  0
  4 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2018-M1033-s011

>  <DOI>
10.3390/M1033

$$$$

File : molbank-2018-M1033-s010.mol

 36 40  0  0  0  0            999 V2000
   -2.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1447    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4302    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7157    1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7157    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4302    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0012    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7132    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7132    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0012    2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4277    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4277    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7132    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0012    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1422    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1422    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7157    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0012    2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7157    0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8591    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1447   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4302   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8591   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8591   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1447   -3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4302   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1447   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8591   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8591   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4302    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8591    3.7111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 12 15  2  0  0  0  0
 15 16  1  0  0  0  0
  5 18  1  1  0  0  0
 10 19  1  6  0  0  0
  3 20  1  1  0  0  0
  4 21  1  6  0  0  0
 17 22  2  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 29  1  0  0  0  0
  3 35  1  6  0  0  0
 35 17  1  0  0  0  0
 15 36  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2018-M1033-s010

>  <DOI>
10.3390/M1033

$$$$

File : molbank-2018-M1033-s009.mol

 33 36  0  0  0  0            999 V2000
   -1.4289   -0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.4437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.9187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.6188    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    1.0312    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    1.8562    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2687    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.2063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  4  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 10  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 17  1  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 22  1  0  0  0  0
 24 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 17 30  1  1  0  0  0
 22 31  1  6  0  0  0
 15 32  1  1  0  0  0
 16 33  1  6  0  0  0
 15  1  1  6  0  0  0
M  END
>  <MOL_ID>
molbank-2018-M1033-s009

>  <DOI>
10.3390/M1033

$$$$

File : molbank-2018-M1033-s008.mol

 36 40  0  0  0  0            999 V2000
   -2.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1447    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4302    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7157    1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7157    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4302    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0012    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7132    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7132    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0012    2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4277    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4277    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7132    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0012    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1422    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8591    3.7111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1422    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7157    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0012    2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7157    0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8591    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1447   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4302   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8591   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8591   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1447   -3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4302   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8591   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8591   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4302    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 12 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
  5 19  1  1  0  0  0
 10 20  1  6  0  0  0
  3 21  1  1  0  0  0
  4 22  1  6  0  0  0
 18 23  2  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 24  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 30  1  0  0  0  0
  3 36  1  6  0  0  0
 36 18  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2018-M1033-s008

>  <DOI>
10.3390/M1033

$$$$

File : molbank-2018-M1033-s007.mol

 36 40  0  0  0  0            999 V2000
   -2.1434    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 12 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
  3 18  1  6  0  0  0
  5 19  1  1  0  0  0
 10 20  1  6  0  0  0
  3 21  1  1  0  0  0
  4 22  1  6  0  0  0
 18 23  1  0  0  0  0
 23 24  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 25  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 31  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2018-M1033-s007

>  <DOI>
10.3390/M1033

$$$$

File : molbank-2018-M1033-s006.mol

 31 34  0  0  0  0            999 V2000
   -2.1434    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 12 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
  3 18  1  6  0  0  0
  5 19  1  1  0  0  0
 10 20  1  6  0  0  0
  3 21  1  1  0  0  0
  4 22  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
 26 29  1  0  0  0  0
 18 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 23  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2018-M1033-s006

>  <DOI>
10.3390/M1033

$$$$

File : molbank-2018-M1033-s005.mol

 30 33  0  0  0  0            999 V2000
   -1.4289   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  4  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 19  1  0  0  0  0
 21 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 14 27  1  1  0  0  0
 19 28  1  6  0  0  0
 12 29  1  1  0  0  0
 13 30  1  6  0  0  0
 12  1  1  6  0  0  0
M  END
>  <MOL_ID>
molbank-2018-M1033-s005

>  <DOI>
10.3390/M1033

$$$$

File : molbank-2018-M1033-s004.mol

 33 35  0  0  0  0            999 V2000
   -1.4302   -0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1447   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8591   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1447   -1.4437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4302   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4302   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1447   -3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1447   -3.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4302   -4.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7157   -3.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1447    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1447    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4302    0.6188    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7157    1.0313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7157    1.8562    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4302    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0012    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7132    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7132    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0012    2.2687    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4277    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4277    3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7132    3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0012    3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1422    3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1422    4.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7157    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0012    1.4438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1447    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7157    0.2063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7157   -3.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006   -2.6759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8591    3.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 20  1  0  0  0  0
 22 25  2  0  0  0  0
 25 26  1  0  0  0  0
 15 27  1  1  0  0  0
 20 28  1  6  0  0  0
 13 29  1  1  0  0  0
 14 30  1  6  0  0  0
 13  1  1  6  0  0  0
 10 31  1  0  0  0  0
 31 32  1  0  0  0  0
 25 33  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2018-M1033-s004

>  <DOI>
10.3390/M1033

$$$$

File : molbank-2018-M1033-s003.mol

 28 30  0  0  0  0            999 V2000
   -1.4289   -0.8243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -3.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0007    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    0.4132    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    1.2382    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289    1.6507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6507    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    1.6507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1409   -3.7132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 16  1  0  0  0  0
 18 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 11 24  1  1  0  0  0
 16 25  1  6  0  0  0
  9 26  1  1  0  0  0
 10 27  1  6  0  0  0
  9  1  1  6  0  0  0
  6 28  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2018-M1033-s003

>  <DOI>
10.3390/M1033

$$$$

File : molbank-2018-M1033-s002.mol

 26 28  0  0  0  0            999 V2000
   -1.4289   -1.4438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.6812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.6188    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    0.6188    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0313    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.0313    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  6  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 15  1  0  0  0  0
 17 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 10 23  1  1  0  0  0
 15 24  1  6  0  0  0
  8 25  1  1  0  0  0
  9 26  1  6  0  0  0
  8  1  1  6  0  0  0
M  END
>  <MOL_ID>
molbank-2018-M1033-s002

>  <DOI>
10.3390/M1033

$$$$

File : molbank-2018-M1032-s002.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C -0.714471 -0.348220 0.000000 0
M  V30 2 C -0.714471 -1.173220 0.000000 0
M  V30 3 N -0.000000 -1.585720 0.000000 0
M  V30 4 C 0.714471 -1.173220 0.000000 0
M  V30 5 C 0.714471 -0.348220 0.000000 0
M  V30 6 C -0.000000 0.064280 0.000000 0
M  V30 7 C -1.427682 -1.584992 0.000000 0
M  V30 8 C 1.427682 -1.584992 0.000000 0
M  V30 9 C -2.142153 -1.172492 0.000000 0
M  V30 10 C -2.856624 -1.584992 0.000000 0
M  V30 11 C -2.856624 -2.409992 0.000000 0
M  V30 12 C -2.142153 -2.822492 0.000000 0
M  V30 13 N -1.427682 -2.409992 0.000000 0
M  V30 14 N 1.427682 -2.409992 0.000000 0
M  V30 15 C 2.142153 -2.822492 0.000000 0
M  V30 16 C 2.856624 -2.409992 0.000000 0
M  V30 17 C 2.856624 -1.584992 0.000000 0
M  V30 18 C 2.142153 -1.172492 0.000000 0
M  V30 19 C -0.000000 0.887826 0.000000 0
M  V30 20 C 0.667440 1.372748 0.000000 0
M  V30 21 C 0.412500 2.157371 0.000000 0
M  V30 22 C -0.412500 2.157371 0.000000 0
M  V30 23 O -0.667440 1.372748 0.000000 0
M  V30 24 C -0.895739 2.822492 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 2 3 4
M  V30 4 1 4 5
M  V30 5 2 5 6
M  V30 6 1 6 1
M  V30 7 1 2 7
M  V30 8 1 4 8
M  V30 9 2 7 9
M  V30 10 1 9 10
M  V30 11 2 10 11
M  V30 12 1 11 12
M  V30 13 2 12 13
M  V30 14 1 13 7
M  V30 15 2 8 14
M  V30 16 1 14 15
M  V30 17 2 15 16
M  V30 18 1 16 17
M  V30 19 2 17 18
M  V30 20 1 18 8
M  V30 21 1 6 19
M  V30 22 2 19 20
M  V30 23 1 20 21
M  V30 24 2 21 22
M  V30 25 1 22 23
M  V30 26 1 23 19
M  V30 27 1 22 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2018-M1032-s002

>  <DOI>
10.3390/M1032

$$$$

File : molbank-2018-M1031-s001.mol

 26 28  0  0  0  0  0  0  0  0999 V2000
   -4.8852   -0.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8852   -0.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1709   -1.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4567   -0.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4567   -0.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1709    0.2541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6723   -1.2379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1875   -0.5706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6723    0.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4174    0.8810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6107    1.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0589    0.4395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2521    0.6110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2997   -0.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0027    1.3954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0449   -0.7863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1064    0.1696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6583   -0.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4650   -0.2718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7199    0.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1680    1.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3613    0.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5266    0.6840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0784    0.0711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8852    0.2426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8236   -0.7133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 14 16  1  0
 14 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
M  END
>  <MOL_ID>
molbank-2018-M1031-s001

>  <DOI>
10.3390/M1031

$$$$

File : molbank-2018-M1030-s001.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C -1.842299 0.922019 0.000000 0
M  V30 2 N -1.842299 0.510119 0.000000 0
M  V30 3 C -1.450560 0.382835 0.000000 0
M  V30 4 N -1.208450 0.716069 0.000000 0
M  V30 5 C -1.450560 1.049303 0.000000 0
M  V30 6 C -2.175534 0.268010 0.000000 0
M  V30 7 C -1.323275 -0.008906 0.000000 0
M  V30 8 C -1.598890 -0.315007 0.000000 0
M  V30 9 C -1.471606 -0.706747 0.000000 0
M  V30 10 N -1.068707 -0.792387 0.000000 0
M  V30 11 C -0.793092 -0.486285 0.000000 0
M  V30 12 C -0.920376 -0.094544 0.000000 0
M  V30 13 C -0.390192 -0.571924 0.000000 0
M  V30 14 C -0.262908 -0.963664 0.000000 0
M  V30 15 C 0.139991 -1.049303 0.000000 0
M  V30 16 N 0.415606 -0.743202 0.000000 0
M  V30 17 C 0.288322 -0.351461 0.000000 0
M  V30 18 C -0.114578 -0.265822 0.000000 0
M  V30 19 N 0.563937 -0.045360 0.000000 0
M  V30 20 C 0.966836 -0.130998 0.000000 0
M  V30 21 C 1.094120 -0.522739 0.000000 0
M  V30 22 C 1.497020 -0.608378 0.000000 0
M  V30 23 C 1.772635 -0.302276 0.000000 0
M  V30 24 C 1.645350 0.089464 0.000000 0
M  V30 25 C 1.242451 0.175103 0.000000 0
M  V30 26 N 2.175534 -0.387915 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 2 3 4
M  V30 4 1 4 5
M  V30 5 2 5 1
M  V30 6 1 2 6
M  V30 7 1 3 7
M  V30 8 2 7 8
M  V30 9 1 8 9
M  V30 10 2 9 10
M  V30 11 1 10 11
M  V30 12 2 11 12
M  V30 13 1 12 7
M  V30 14 1 11 13
M  V30 15 2 13 14
M  V30 16 1 14 15
M  V30 17 2 15 16
M  V30 18 1 16 17
M  V30 19 2 17 18
M  V30 20 1 18 13
M  V30 21 1 17 19
M  V30 22 1 19 20
M  V30 23 2 20 21
M  V30 24 1 21 22
M  V30 25 2 22 23
M  V30 26 1 23 24
M  V30 27 2 24 25
M  V30 28 1 25 20
M  V30 29 1 23 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2018-M1030-s001

>  <DOI>
10.3390/M1030

$$$$

File : molbank-2018-M1029-s002.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 0.357236 -1.650001 0.000000 0
M  V30 2 C 0.357236 -2.475000 0.000000 0
M  V30 3 C 1.071708 -2.887501 0.000000 0
M  V30 4 C 1.786179 -2.475000 0.000000 0
M  V30 5 C 1.786179 -1.650001 0.000000 0
M  V30 6 C 1.071708 -1.237500 0.000000 0
M  V30 7 N 1.071708 -0.412500 0.000000 0
M  V30 8 C 1.071708 -3.712503 0.000000 0
M  V30 9 C 1.786179 0.000000 0.000000 0
M  V30 10 N 1.786179 0.825001 0.000000 0
M  V30 11 C 1.071708 1.237502 0.000000 0
M  V30 12 C 0.357236 0.825001 0.000000 0
M  V30 13 C 0.357236 0.000000 0.000000 0
M  V30 14 C 1.071708 2.062502 0.000000 0
M  V30 15 C 1.786179 2.475003 0.000000 0
M  V30 16 C 1.786179 3.300003 0.000000 0
M  V30 17 C 1.071708 3.712503 0.000000 0
M  V30 18 C 0.357236 3.300003 0.000000 0
M  V30 19 C 0.357236 2.475003 0.000000 0
M  V30 20 C -0.357235 1.237502 0.000000 0
M  V30 21 O -1.071706 0.825001 0.000000 0
M  V30 22 O -0.357235 2.062502 0.000000 0
M  V30 23 C -1.786178 1.237502 0.000000 0
M  V30 24 C -2.500650 0.825001 0.000000 0
M  V30 25 C -0.357235 -0.412500 0.000000 0
M  V30 26 S 2.500650 -0.412500 0.000000 0
M  V30 27 F 2.500650 2.062502 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 2 3 4
M  V30 4 1 4 5
M  V30 5 2 5 6
M  V30 6 1 6 1
M  V30 7 1 6 7
M  V30 8 1 3 8
M  V30 9 1 7 9
M  V30 10 1 9 10
M  V30 11 1 10 11
M  V30 12 1 11 12
M  V30 13 2 12 13
M  V30 14 1 13 7
M  V30 15 1 11 14
M  V30 16 2 14 15
M  V30 17 1 15 16
M  V30 18 2 16 17
M  V30 19 1 17 18
M  V30 20 2 18 19
M  V30 21 1 19 14
M  V30 22 1 12 20
M  V30 23 1 20 21
M  V30 24 2 20 22
M  V30 25 1 21 23
M  V30 26 1 23 24
M  V30 27 1 13 25
M  V30 28 2 9 26
M  V30 29 1 15 27
M  V30 END BOND
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2018-M1029-s002

>  <DOI>
10.3390/M1029

$$$$

File : molbank-2018-M1028-s003.mol

 39 42  0  0  0  0  0  0  0  0999 V2000
    3.9363    9.4326   14.1273 Au     0
    1.8271    9.1391   14.9945 S      0
    6.0622    9.8806   13.4870 P      0
    0.2133    7.1807   14.8797 O      0
    5.5325    9.5939    8.8600 O      0
    3.9530   10.9691    8.3631 O      0
    1.1284    7.5483   12.8400 N      0
    4.3837   10.0024    8.9803 N      0
    1.0471    7.8523   14.0606 C      0
    1.9316    8.1806   11.9054 C      0
    1.4666    9.2858   11.1812 C      0
    2.2472    9.8585   10.2035 C      0
    3.5015    9.3360    9.9471 C      0
    3.9905    8.2239   10.6217 C      0
    3.2000    7.6523   11.6056 C      0
   -0.6113    6.1114   14.2867 C      0
    0.2236    4.8680   14.0839 C      0
   -1.7385    5.8942   15.2571 C      0
    6.1786   11.3863   12.4861 C      0
    5.0705   11.7941   11.7346 C      0
    5.1497   12.9009   10.9236 C      0
    6.3319   13.6482   10.8312 C      0
    7.4173   13.2426   11.5896 C      0
    7.3590   12.1345   12.4161 C      0
    6.4094   14.8588    9.9491 C      0
    7.2159   10.1599   14.8560 C      0
    6.8848   11.0550   15.8677 C      0
    7.7583   11.3119   16.9090 C      0
    8.9983   10.6714   16.9700 C      0
    9.3213    9.7776   15.9583 C      0
    8.4667    9.5314   14.9001 C      0
    9.9438   10.8898   18.1232 C      0
    6.8517    8.5643   12.5282 C      0
    7.7490    8.8549   11.4970 C      0
    8.5036    7.8428   10.9242 C      0
    8.3905    6.5279   11.3522 C      0
    7.4437    6.2332   12.3451 C      0
    6.6854    7.2296   12.9193 C      0
    9.3084    5.4679   10.8060 C      0
  1  2  1
  1  3  1
  2  9  1
  3 19  1
  3 26  1
  3 33  1
  4  9  1
  4 16  1
  5  8  2
  6  8  2
  7  9  2
  7 10  1
  8 13  1
 10 11  4
 10 15  4
 11 12  4
 12 13  4
 13 14  4
 14 15  4
 16 17  1
 16 18  1
 19 20  4
 19 24  4
 20 21  4
 21 22  4
 22 23  4
 22 25  1
 23 24  4
 26 27  4
 26 31  4
 27 28  4
 28 29  4
 29 30  4
 29 32  1
 30 31  4
 33 34  4
 33 38  4
 34 35  4
 35 36  4
 36 37  4
 36 39  1
 37 38  4
M  END
>  <MOL_ID>
molbank-2018-M1028-s003

>  <DOI>
10.3390/M1028

$$$$

File : molbank-2018-M1028-s002.mol

 71 74  0  0  0  0  0  0  0  0999 V2000
    3.9363    9.4326   14.1273 Au     0
    1.8271    9.1391   14.9945 S      0
    6.0622    9.8806   13.4870 P      0
    0.2133    7.1807   14.8797 O      0
    5.5325    9.5939    8.8600 O      0
    3.9530   10.9691    8.3631 O      0
    1.1284    7.5483   12.8400 N      0
    4.3837   10.0024    8.9803 N      0
    1.0471    7.8523   14.0606 C      0
    1.9316    8.1806   11.9054 C      0
    1.4666    9.2858   11.1812 C      0
    0.6059    9.6426   11.3665 H      0
    2.2472    9.8585   10.2035 C      0
    1.9278   10.6048    9.7099 H      0
    3.5015    9.3360    9.9471 C      0
    3.9905    8.2239   10.6217 C      0
    4.8449    7.8646   10.4135 H      0
    3.2000    7.6523   11.6056 C      0
    3.5184    6.8951   12.0830 H      0
   -0.6113    6.1114   14.2867 C      0
   -0.9781    6.4175   13.4082 H      0
    0.2236    4.8680   14.0839 C      0
    0.9342    5.0538   13.4350 H      0
   -0.3449    4.1441   13.7474 H      0
    0.6229    4.5997   14.9377 H      0
   -1.7385    5.8942   15.2571 C      0
   -1.3723    5.6779   16.1400 H      0
   -2.2994    5.1534   14.9457 H      0
   -2.2786    6.7096   15.3183 H      0
    6.1786   11.3863   12.4861 C      0
    5.0705   11.7941   11.7346 C      0
    4.2588   11.3030   11.7854 H      0
    5.1497   12.9009   10.9236 C      0
    4.3903   13.1639   10.4171 H      0
    6.3319   13.6482   10.8312 C      0
    7.4173   13.2426   11.5896 C      0
    8.2255   13.7396   11.5409 H      0
    7.3590   12.1345   12.4161 C      0
    8.1156   11.8832   12.9328 H      0
    6.4094   14.8588    9.9491 C      0
    7.3314   15.1905    9.9298 H      0
    5.8183   15.5572   10.3003 H      0
    6.1291   14.6198    9.0410 H      0
    7.2159   10.1599   14.8560 C      0
    6.8848   11.0550   15.8677 C      0
    6.0444   11.4974   15.8432 H      0
    7.7583   11.3119   16.9090 C      0
    7.5130   11.9290   17.5883 H      0
    8.9983   10.6714   16.9700 C      0
    9.3213    9.7776   15.9583 C      0
   10.1541    9.3218   15.9941 H      0
    8.4667    9.5314   14.9001 C      0
    8.7268    8.9379   14.2054 H      0
    9.9438   10.8898   18.1232 C      0
   10.1631   10.0273   18.5337 H      0
    9.5186   11.4697   18.7890 H      0
   10.7645   11.3144   17.7968 H      0
    6.8517    8.5643   12.5282 C      0
    7.7490    8.8549   11.4970 C      0
    7.8421    9.7483   11.1877 H      0
    8.5036    7.8428   10.9242 C      0
    9.1104    8.0539   10.2244 H      0
    8.3905    6.5279   11.3522 C      0
    7.4437    6.2332   12.3451 C      0
    7.3239    5.3334   12.6253 H      0
    6.6854    7.2296   12.9193 C      0
    6.0448    7.0099   13.5855 H      0
    9.3084    5.4679   10.8060 C      0
    9.2662    5.4721    9.8269 H      0
    9.0296    4.5902   11.1412 H      0
   10.2269    5.6510   11.0943 H      0
  1  2  1
  1  3  1
  2  9  1
  3 30  1
  3 44  1
  3 58  1
  4  9  1
  4 20  1
  5  8  2
  6  8  2
  7  9  2
  7 10  1
  8 15  1
 10 11  4
 10 18  4
 11 12  1
 11 13  4
 13 14  1
 13 15  4
 15 16  4
 16 17  1
 16 18  4
 18 19  1
 20 21  1
 20 22  1
 20 26  1
 22 23  1
 22 24  1
 22 25  1
 26 27  1
 26 28  1
 26 29  1
 30 31  4
 30 38  4
 31 32  1
 31 33  4
 33 34  1
 33 35  4
 35 36  4
 35 40  1
 36 37  1
 36 38  4
 38 39  1
 40 41  1
 40 42  1
 40 43  1
 44 45  4
 44 52  4
 45 46  1
 45 47  4
 47 48  1
 47 49  4
 49 50  4
 49 54  1
 50 51  1
 50 52  4
 52 53  1
 54 55  1
 54 56  1
 54 57  1
 58 59  4
 58 66  4
 59 60  1
 59 61  4
 61 62  1
 61 63  4
 63 64  4
 63 68  1
 64 65  1
 64 66  4
 66 67  1
 68 69  1
 68 70  1
 68 71  1
M  END
>  <MOL_ID>
molbank-2018-M1028-s002

>  <DOI>
10.3390/M1028

$$$$

File : molbank-2018-M1027-s001.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C -4.644061 0.618750 0.000000 0
M  V30 2 C -4.644061 -0.206250 0.000000 0
M  V30 3 C -3.929590 -0.618750 0.000000 0
M  V30 4 C -3.215119 -0.206250 0.000000 0
M  V30 5 C -3.215119 0.618750 0.000000 0
M  V30 6 C -3.929590 1.031250 0.000000 0
M  V30 7 O -2.500648 -0.618750 0.000000 0
M  V30 8 C -1.786177 -0.206250 0.000000 0
M  V30 9 C -1.786177 0.618750 0.000000 0
M  V30 10 C -2.500648 1.031250 0.000000 0
M  V30 11 C -0.357235 0.618750 0.000000 0
M  V30 12 C -1.071707 1.031250 0.000000 0
M  V30 13 C 1.071706 -0.206250 0.000000 0
M  V30 14 C 1.071706 0.618750 0.000000 0
M  V30 15 C 0.357236 1.031250 0.000000 0
M  V30 16 C 1.786177 -0.618750 0.000000 0
M  V30 17 C 2.500649 -0.206250 0.000000 0
M  V30 18 C 2.500649 0.618750 0.000000 0
M  V30 19 C 1.786177 1.031250 0.000000 0
M  V30 20 N 3.215120 -0.618750 0.000000 0
M  V30 21 C 3.929590 -0.206250 0.000000 0
M  V30 22 C 3.215120 -1.443750 0.000000 0
M  V30 23 C 3.929590 -1.856250 0.000000 0
M  V30 24 O 4.644061 -1.443750 0.000000 0
M  V30 25 C 4.644061 -0.618750 0.000000 0
M  V30 26 O -1.071707 1.856250 0.000000 0
M  V30 27 O -1.071707 -0.618750 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 2 3 4
M  V30 4 1 4 5
M  V30 5 2 5 6
M  V30 6 1 6 1
M  V30 7 1 4 7
M  V30 8 1 7 8
M  V30 9 1 8 9
M  V30 10 2 9 10
M  V30 11 1 10 5
M  V30 12 1 11 12
M  V30 13 1 12 9
M  V30 14 2 13 14
M  V30 15 1 14 15
M  V30 16 2 15 11
M  V30 17 1 13 16
M  V30 18 2 16 17
M  V30 19 1 17 18
M  V30 20 2 18 19
M  V30 21 1 19 14
M  V30 22 1 17 20
M  V30 23 1 20 21
M  V30 24 1 20 22
M  V30 25 1 22 23
M  V30 26 1 23 24
M  V30 27 1 24 25
M  V30 28 1 25 21
M  V30 29 2 12 26
M  V30 30 2 27 8
M  V30 END BOND
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2018-M1027-s001

>  <DOI>
10.3390/M1027

$$$$

File : molbank-2018-M1026-s001.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C -1.002297 1.820863 0.000000 0
M  V30 2 C -1.002297 0.995863 0.000000 0
M  V30 3 N -0.287826 0.583363 0.000000 0 CHG=1
M  V30 4 C 0.426645 0.995863 0.000000 0
M  V30 5 C 0.426645 1.820863 0.000000 0
M  V30 6 C -0.287826 2.233363 0.000000 0
M  V30 7 N 1.211267 0.740924 0.000000 0
M  V30 8 C 1.696189 1.408363 0.000000 0
M  V30 9 C 1.211267 2.075802 0.000000 0
M  V30 10 C -0.287826 -0.241637 0.000000 0 CHG=-1
M  V30 11 C -0.871189 -0.825000 0.000000 0
M  V30 12 C -0.287826 -1.408363 0.000000 0
M  V30 13 C 0.295537 -0.825000 0.000000 0
M  V30 14 O 1.120537 -0.825000 0.000000 0
M  V30 15 O -1.696189 -0.825000 0.000000 0
M  V30 16 O -0.287826 -2.233363 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 2 3 4
M  V30 4 1 4 5
M  V30 5 2 5 6
M  V30 6 1 6 1
M  V30 7 1 4 7
M  V30 8 1 7 8
M  V30 9 2 8 9
M  V30 10 1 9 5
M  V30 11 1 3 10
M  V30 12 1 10 11
M  V30 13 1 11 12
M  V30 14 1 12 13
M  V30 15 1 13 10
M  V30 16 2 13 14
M  V30 17 2 11 15
M  V30 18 2 12 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2018-M1026-s001

>  <DOI>
10.3390/M1026

$$$$

File : molbank-2018-M1025-s001.mol

 52 57  0  0  0  0  0  0  0  0999 V2000
    8.5595    4.2941    5.7747 Ru     0
    6.8317    2.5982    5.8620 Cl     0
    9.8696    2.8841    4.3254 Cl     0
    7.4842    4.9571    3.7954 P      0
   10.9149    7.5543    0.8638 N      0
    6.1129    1.6017    0.0980 N      0
    3.7635    3.0604    3.7028 N      0
    8.3702    6.1702    2.7446 C      0
    7.7992    6.3965    1.9682 H      0
    8.5125    6.9998    3.2653 H      0
    9.7290    5.6687    2.2307 C      0
   10.2942    5.3975    2.9965 H      0
    9.5938    4.8771    1.6526 H      0
   10.4035    6.7285    1.4684 C      0
    7.1424    3.5498    2.6712 C      0
    8.0099    3.1527    2.4052 H      0
    6.6499    2.8612    3.1838 H      0
    6.3455    3.8502    1.3923 C      0
    5.4547    4.2119    1.6249 H      0
    6.8224    4.5242    0.8462 H      0
    6.1979    2.6020    0.6336 C      0
    5.8964    5.8629    3.9803 C      0
    6.0896    6.7450    4.3873 H      0
    5.5297    6.0292    3.0763 H      0
    4.8062    5.1762    4.8218 C      0
    5.1931    4.9232    5.6965 H      0
    4.0804    5.8275    4.9925 H      0
    4.2278    3.9798    4.2012 C      0
   10.2922    5.5878    6.2785 C      0
   10.3497    4.4016    7.0639 C      0
   11.1363    3.8704    7.0405 H      0
    9.2798    3.9969    7.8704 C      0
    9.3569    3.2090    8.3948 H      0
    8.0752    4.7601    7.9089 C      0
    7.9930    5.9331    7.1253 C      0
    7.1984    6.4541    7.1376 H      0
    9.0932    6.3409    6.3159 C      0
    9.0211    7.1307    5.7936 H      0
   11.4758    6.0102    5.4650 C      0
   11.2118    6.7266    4.8503 H      0
   11.8078    5.2451    4.9509 H      0
   12.1831    6.3352    6.0607 H      0
    6.8945    4.3466    8.7709 C      0
    6.1000    4.2498    8.1711 H      0
    7.0942    3.0244    9.4902 C      0
    7.2374    2.3124    8.8318 H      0
    6.2987    2.8195   10.0248 H      0
    7.8758    3.0870   10.0786 H      0
    6.5809    5.4613    9.7874 C      0
    5.8193    5.1920   10.3439 H      0
    6.3594    6.2872    9.3087 H      0
    7.3638    5.6144   10.3561 H      0
  1  2  1
  1  3  1
  1  4  1
  1 29  1
  1 30  1
  1 32  1
  1 34  1
  1 35  1
  1 37  1
  4  8  1
  4 15  1
  4 22  1
  5 14  1
  6 21  1
  7 28  1
  8  9  1
  8 10  1
  8 11  1
 11 12  1
 11 13  1
 11 14  1
 15 16  1
 15 17  1
 15 18  1
 18 19  1
 18 20  1
 18 21  1
 22 23  1
 22 24  1
 22 25  1
 25 26  1
 25 27  1
 25 28  1
 29 30  1
 29 37  1
 29 39  1
 30 31  1
 30 32  1
 32 33  1
 32 34  1
 34 35  1
 34 43  1
 35 36  1
 35 37  1
 37 38  1
 39 40  1
 39 41  1
 39 42  1
 43 44  1
 43 45  1
 43 49  1
 45 46  1
 45 47  1
 45 48  1
 49 50  1
 49 51  1
 49 52  1
M  END
>  <MOL_ID>
molbank-2018-M1025-s001

>  <DOI>
10.3390/M1025

$$$$

File : molbank-2018-M1024-s004.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 51 58 0 0 0
M  V30 BEGIN ATOM
M  V30 1 N -5.749139 2.515726 0.304642 0
M  V30 2 C -5.759474 0.995467 0.213903 0
M  V30 3 N -4.454667 0.232714 0.019178 0
M  V30 4 C -3.136981 0.995467 -0.084783 0
M  V30 5 C -3.126648 2.515726 0.005954 0
M  V30 6 C -4.433979 3.275751 0.200802 0
M  V30 7 N -1.701733 0.525434 -0.276671 0
M  V30 8 C -0.803195 1.755492 -0.304642 0
M  V30 9 N -1.685009 2.985757 -0.129824 0
M  V30 10 C -0.940233 -0.793522 0.026221 0
M  V30 11 C 0.582767 -0.793522 0.026221 0
M  V30 12 O 1.344267 -2.112479 0.026221 0
M  V30 13 C 2.867267 -2.112479 0.026221 0
M  V30 14 N -7.083050 0.242024 0.213903 0
M  V30 15 C 3.628767 -3.431434 0.026221 0
M  V30 16 O 3.628767 -0.793522 0.026221 0
M  V30 17 C 5.151767 -3.431434 0.026221 0
M  V30 18 C 5.545948 -1.960330 0.026221 0
M  V30 19 C 5.545948 -4.902540 0.026221 0
M  V30 20 C 6.674767 -3.431434 0.026221 0
M  V30 21 C 7.017052 -1.566147 0.026221 0
M  V30 22 C 7.411233 -0.095043 0.026221 0
M  V30 23 C 6.334310 0.981881 0.026221 0
M  V30 24 C 4.863204 0.587699 0.026221 0
M  V30 25 C 4.469023 -0.883405 0.026221 0
M  V30 26 C 7.436267 -4.750391 0.026221 0
M  V30 27 C 8.959267 -4.750391 0.026221 0
M  V30 28 C 9.720767 -3.431434 0.026221 0
M  V30 29 C 8.959267 -2.112479 0.026221 0
M  V30 30 C 7.436267 -2.112479 0.026221 0
M  V30 31 C 4.469023 -5.979463 0.026221 0
M  V30 32 C 4.863204 -7.450569 0.026221 0
M  V30 33 C 6.334310 -7.844750 0.026221 0
M  V30 34 C 7.411233 -6.767827 0.026221 0
M  V30 35 C 7.017052 -5.296721 0.026221 0
M  V30 36 N -4.432007 4.798751 0.200802 0
M  V30 37 C -8.392621 1.019555 0.026221 0
M  V30 38 C -9.720767 0.242024 0.026221 0
M  V30 39 C -9.720767 -1.280861 0.026221 0
M  V30 40 C -8.392621 -2.058391 0.026221 0
M  V30 41 C -7.083050 -1.280861 0.026221 0
M  V30 42 C -3.113545 5.561108 0.026221 0
M  V30 43 C -3.113545 7.084107 0.026221 0
M  V30 44 C -4.432007 7.844750 0.026221 0
M  V30 45 C -5.750468 7.084107 0.026221 0
M  V30 46 C -5.750468 5.561108 0.026221 0
M  V30 47 C 0.719789 1.748636 -0.304642 0
M  V30 48 S 1.613976 0.515770 0.026221 0
M  V30 49 C 3.062821 0.985217 0.026221 0
M  V30 50 C 3.062821 2.508217 0.026221 0
M  V30 51 C 1.613976 2.980036 0.026221 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 3 4
M  V30 4 2 4 5
M  V30 5 1 5 6
M  V30 6 2 1 6
M  V30 7 1 4 7
M  V30 8 1 7 8
M  V30 9 2 8 9
M  V30 10 1 5 9
M  V30 11 1 7 10
M  V30 12 1 10 11
M  V30 13 1 11 12
M  V30 14 1 12 13
M  V30 15 1 2 14
M  V30 16 1 13 15
M  V30 17 2 13 16
M  V30 18 1 15 17
M  V30 19 1 17 18
M  V30 20 1 17 19
M  V30 21 1 17 20
M  V30 22 2 18 21
M  V30 23 1 21 22
M  V30 24 2 22 23
M  V30 25 1 23 24
M  V30 26 2 24 25
M  V30 27 1 25 18
M  V30 28 2 20 26
M  V30 29 1 26 27
M  V30 30 2 27 28
M  V30 31 1 28 29
M  V30 32 2 29 30
M  V30 33 1 30 20
M  V30 34 2 19 31
M  V30 35 1 31 32
M  V30 36 2 32 33
M  V30 37 1 33 34
M  V30 38 2 34 35
M  V30 39 1 35 19
M  V30 40 1 6 36
M  V30 41 1 14 37
M  V30 42 1 37 38
M  V30 43 1 38 39
M  V30 44 1 39 40
M  V30 45 1 40 41
M  V30 46 1 41 14
M  V30 47 1 36 42
M  V30 48 1 42 43
M  V30 49 1 43 44
M  V30 50 1 44 45
M  V30 51 1 45 46
M  V30 52 1 46 36
M  V30 53 1 8 47
M  V30 54 1 47 48
M  V30 55 1 48 49
M  V30 56 2 49 50
M  V30 57 1 50 51
M  V30 58 2 51 47
M  V30 END BOND
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2018-M1024-s004

>  <DOI>
10.3390/M1024

$$$$

File : molbank-2018-M1024-s003.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 51 58 0 0 0
M  V30 BEGIN ATOM
M  V30 1 N -5.749139 2.515726 0.304642 0
M  V30 2 C -5.759474 0.995467 0.213903 0
M  V30 3 N -4.454667 0.232714 0.019178 0
M  V30 4 C -3.136981 0.995467 -0.084783 0
M  V30 5 C -3.126648 2.515726 0.005954 0
M  V30 6 C -4.433979 3.275751 0.200802 0
M  V30 7 N -1.701733 0.525434 -0.276671 0
M  V30 8 C -0.803195 1.755492 -0.304642 0
M  V30 9 N -1.685009 2.985757 -0.129824 0
M  V30 10 C -0.940233 -0.793522 0.026221 0
M  V30 11 C 0.582767 -0.793522 0.026221 0
M  V30 12 O 1.344267 -2.112479 0.026221 0
M  V30 13 C 2.867267 -2.112479 0.026221 0
M  V30 14 N -7.083050 0.242024 0.213903 0
M  V30 15 C 3.628767 -3.431434 0.026221 0
M  V30 16 O 3.628767 -0.793522 0.026221 0
M  V30 17 C 5.151767 -3.431434 0.026221 0
M  V30 18 C 5.545948 -1.960330 0.026221 0
M  V30 19 C 5.545948 -4.902540 0.026221 0
M  V30 20 C 6.674767 -3.431434 0.026221 0
M  V30 21 C 7.017052 -1.566147 0.026221 0
M  V30 22 C 7.411233 -0.095043 0.026221 0
M  V30 23 C 6.334310 0.981881 0.026221 0
M  V30 24 C 4.863204 0.587699 0.026221 0
M  V30 25 C 4.469023 -0.883405 0.026221 0
M  V30 26 C 7.436267 -4.750391 0.026221 0
M  V30 27 C 8.959267 -4.750391 0.026221 0
M  V30 28 C 9.720767 -3.431434 0.026221 0
M  V30 29 C 8.959267 -2.112479 0.026221 0
M  V30 30 C 7.436267 -2.112479 0.026221 0
M  V30 31 C 4.469023 -5.979463 0.026221 0
M  V30 32 C 4.863204 -7.450569 0.026221 0
M  V30 33 C 6.334310 -7.844750 0.026221 0
M  V30 34 C 7.411233 -6.767827 0.026221 0
M  V30 35 C 7.017052 -5.296721 0.026221 0
M  V30 36 N -4.432007 4.798751 0.200802 0
M  V30 37 C -8.392621 1.019555 0.026221 0
M  V30 38 C -9.720767 0.242024 0.026221 0
M  V30 39 C -9.720767 -1.280861 0.026221 0
M  V30 40 C -8.392621 -2.058391 0.026221 0
M  V30 41 C -7.083050 -1.280861 0.026221 0
M  V30 42 C -3.113545 5.561108 0.026221 0
M  V30 43 C -3.113545 7.084107 0.026221 0
M  V30 44 C -4.432007 7.844750 0.026221 0
M  V30 45 C -5.750468 7.084107 0.026221 0
M  V30 46 C -5.750468 5.561108 0.026221 0
M  V30 47 C 0.719789 1.748636 -0.304642 0
M  V30 48 C 1.613976 0.515770 0.026221 0
M  V30 49 S 3.062821 0.985217 0.026221 0
M  V30 50 C 3.062821 2.508217 0.026221 0
M  V30 51 C 1.613976 2.980036 0.026221 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 3 4
M  V30 4 2 4 5
M  V30 5 1 5 6
M  V30 6 2 1 6
M  V30 7 1 4 7
M  V30 8 1 7 8
M  V30 9 2 8 9
M  V30 10 1 5 9
M  V30 11 1 7 10
M  V30 12 1 10 11
M  V30 13 1 11 12
M  V30 14 1 12 13
M  V30 15 1 2 14
M  V30 16 1 13 15
M  V30 17 2 13 16
M  V30 18 1 15 17
M  V30 19 1 17 18
M  V30 20 1 17 19
M  V30 21 1 17 20
M  V30 22 2 18 21
M  V30 23 1 21 22
M  V30 24 2 22 23
M  V30 25 1 23 24
M  V30 26 2 24 25
M  V30 27 1 25 18
M  V30 28 2 20 26
M  V30 29 1 26 27
M  V30 30 2 27 28
M  V30 31 1 28 29
M  V30 32 2 29 30
M  V30 33 1 30 20
M  V30 34 2 19 31
M  V30 35 1 31 32
M  V30 36 2 32 33
M  V30 37 1 33 34
M  V30 38 2 34 35
M  V30 39 1 35 19
M  V30 40 1 6 36
M  V30 41 1 14 37
M  V30 42 1 37 38
M  V30 43 1 38 39
M  V30 44 1 39 40
M  V30 45 1 40 41
M  V30 46 1 41 14
M  V30 47 1 36 42
M  V30 48 1 42 43
M  V30 49 1 43 44
M  V30 50 1 44 45
M  V30 51 1 45 46
M  V30 52 1 46 36
M  V30 53 1 8 47
M  V30 54 2 47 48
M  V30 55 1 48 49
M  V30 56 1 49 50
M  V30 57 2 50 51
M  V30 58 1 51 47
M  V30 END BOND
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2018-M1024-s003

>  <DOI>
10.3390/M1024

$$$$

File : molbank-2018-M1024-s002.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 51 58 0 0 0
M  V30 BEGIN ATOM
M  V30 1 N -5.749139 2.515726 0.304642 0
M  V30 2 C -5.759474 0.995467 0.213903 0
M  V30 3 N -4.454667 0.232714 0.019178 0
M  V30 4 C -3.136981 0.995467 -0.084783 0
M  V30 5 C -3.126648 2.515726 0.005954 0
M  V30 6 C -4.433979 3.275751 0.200802 0
M  V30 7 N -1.701733 0.525434 -0.276671 0
M  V30 8 C -0.803195 1.755492 -0.304642 0
M  V30 9 N -1.685009 2.985757 -0.129824 0
M  V30 10 C -0.940233 -0.793522 0.026221 0
M  V30 11 C 0.582767 -0.793522 0.026221 0
M  V30 12 O 1.344267 -2.112479 0.026221 0
M  V30 13 C 2.867267 -2.112479 0.026221 0
M  V30 14 N -7.083050 0.242024 0.213903 0
M  V30 15 C 3.628767 -3.431434 0.026221 0
M  V30 16 O 3.628767 -0.793522 0.026221 0
M  V30 17 C 5.151767 -3.431434 0.026221 0
M  V30 18 C 5.545948 -1.960330 0.026221 0
M  V30 19 C 5.545948 -4.902540 0.026221 0
M  V30 20 C 6.674767 -3.431434 0.026221 0
M  V30 21 C 7.017052 -1.566147 0.026221 0
M  V30 22 C 7.411233 -0.095043 0.026221 0
M  V30 23 C 6.334310 0.981881 0.026221 0
M  V30 24 C 4.863204 0.587699 0.026221 0
M  V30 25 C 4.469023 -0.883405 0.026221 0
M  V30 26 C 7.436267 -4.750391 0.026221 0
M  V30 27 C 8.959267 -4.750391 0.026221 0
M  V30 28 C 9.720767 -3.431434 0.026221 0
M  V30 29 C 8.959267 -2.112479 0.026221 0
M  V30 30 C 7.436267 -2.112479 0.026221 0
M  V30 31 C 4.469023 -5.979463 0.026221 0
M  V30 32 C 4.863204 -7.450569 0.026221 0
M  V30 33 C 6.334310 -7.844750 0.026221 0
M  V30 34 C 7.411233 -6.767827 0.026221 0
M  V30 35 C 7.017052 -5.296721 0.026221 0
M  V30 36 N -4.432007 4.798751 0.200802 0
M  V30 37 C -8.392621 1.019555 0.026221 0
M  V30 38 C -9.720767 0.242024 0.026221 0
M  V30 39 C -9.720767 -1.280861 0.026221 0
M  V30 40 C -8.392621 -2.058391 0.026221 0
M  V30 41 C -7.083050 -1.280861 0.026221 0
M  V30 42 C -3.113545 5.561108 0.026221 0
M  V30 43 C -3.113545 7.084107 0.026221 0
M  V30 44 C -4.432007 7.844750 0.026221 0
M  V30 45 C -5.750468 7.084107 0.026221 0
M  V30 46 C -5.750468 5.561108 0.026221 0
M  V30 47 C 0.719789 1.748636 -0.304642 0
M  V30 48 C 1.613976 0.515770 0.026221 0
M  V30 49 O 3.062821 0.985217 0.026221 0
M  V30 50 C 3.062821 2.508217 0.026221 0
M  V30 51 C 1.613976 2.980036 0.026221 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 3 4
M  V30 4 2 4 5
M  V30 5 1 5 6
M  V30 6 2 1 6
M  V30 7 1 4 7
M  V30 8 1 7 8
M  V30 9 2 8 9
M  V30 10 1 5 9
M  V30 11 1 7 10
M  V30 12 1 10 11
M  V30 13 1 11 12
M  V30 14 1 12 13
M  V30 15 1 2 14
M  V30 16 1 13 15
M  V30 17 2 13 16
M  V30 18 1 15 17
M  V30 19 1 17 18
M  V30 20 1 17 19
M  V30 21 1 17 20
M  V30 22 2 18 21
M  V30 23 1 21 22
M  V30 24 2 22 23
M  V30 25 1 23 24
M  V30 26 2 24 25
M  V30 27 1 25 18
M  V30 28 2 20 26
M  V30 29 1 26 27
M  V30 30 2 27 28
M  V30 31 1 28 29
M  V30 32 2 29 30
M  V30 33 1 30 20
M  V30 34 2 19 31
M  V30 35 1 31 32
M  V30 36 2 32 33
M  V30 37 1 33 34
M  V30 38 2 34 35
M  V30 39 1 35 19
M  V30 40 1 6 36
M  V30 41 1 14 37
M  V30 42 1 37 38
M  V30 43 1 38 39
M  V30 44 1 39 40
M  V30 45 1 40 41
M  V30 46 1 41 14
M  V30 47 1 36 42
M  V30 48 1 42 43
M  V30 49 1 43 44
M  V30 50 1 44 45
M  V30 51 1 45 46
M  V30 52 1 46 36
M  V30 53 1 8 47
M  V30 54 2 47 48
M  V30 55 1 48 49
M  V30 56 1 49 50
M  V30 57 2 50 51
M  V30 58 1 51 47
M  V30 END BOND
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2018-M1024-s002

>  <DOI>
10.3390/M1024

$$$$

File : molbank-2018-M1023-s002.mol

 39 45  0  0  0  0  0  0  0  0999 V2000
    2.9400    0.5132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4126    3.3989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8981    4.0678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7195    3.9813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0553    3.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7485    2.6438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5699    2.5573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7416    1.7487    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0264    1.3354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4126    1.8885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2443    2.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0522    2.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6048    1.7166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3496    0.9303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5418    0.7585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0108    1.3728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8187    1.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1368   -0.5434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8817    0.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0738    0.4148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5212   -0.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7766   -0.9859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5842   -1.1578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5842   -4.0678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1152   -1.8969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7106   -1.8969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1236   -2.6128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7106   -3.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1152   -3.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5281   -2.6128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8395   -1.9439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3540   -2.6128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8395   -3.2816    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3402   -1.7860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6249   -2.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6249   -3.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3402   -3.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0553   -3.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0553   -2.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  2  0
  2  6  1  0
  3  2  2  0
  4  3  1  0
  5  4  2  0
  7  5  1  0
  6 10  1  0
  7  6  2  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 13 10  1  0
 11 16  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 20 17  1  0
 18 23  1  0
 19 18  2  0
 20 19  1  0
 21 20  2  0
 22 21  1  0
 23 22  2  0
 31 23  1  0
 33 24  1  0
 25 30  1  0
 26 25  2  0
 27 26  1  0
 28 27  2  0
 29 28  1  0
 30 29  2  0
 32 30  1  0
 31 35  1  0
 32 31  2  0
 33 32  1  0
 36 33  1  0
 34 39  1  0
 35 34  2  0
 36 35  1  0
 37 36  2  0
 38 37  1  0
 39 38  2  0
M  END
>  <MOL_ID>
molbank-2018-M1023-s002

>  <DOI>
10.3390/M1023

$$$$

File : molbank-2018-M1021-s002.mol

 26 29  0  0  0  0  0  0  0  0999 V2000
    1.1483    1.5736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1483    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8627    0.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5772    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5772    1.5736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8627    1.9861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3618    0.4936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8468    1.1611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3618    1.8285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6718    1.1611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4338    0.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2807    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8938    0.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5582   -0.5571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2623   -0.4709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7007    0.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9557    1.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7626    1.3242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3147    0.7111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0597   -0.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2528   -0.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9707   -1.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7957   -1.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5582   -1.9861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1216    0.8827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6718    0.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 25 26  1  0
 19 25  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  8 10  2  0
  2 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 11  2  0
 13 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 14 22  1  0
 22 23  1  0
 22 24  2  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  25  26
M  SBL   1  1   2
M  SMT   1 ^OCH3
M  SBV   1   2    0.8070   -0.1715
M  END
>  <MOL_ID>
molbank-2018-M1021-s002

>  <DOI>
10.3390/M1021

$$$$

File : molbank-2018-M1020-s003.mol

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.0601    2.1911    3.2303 S      0
    4.2540    0.1706    4.5023 O      0
    2.4362    0.9479    5.4840 N      0
    3.2687    1.0687    4.4522 C      0
    2.5661    0.0217    6.5712 C      0
    1.6087   -0.9644    6.7326 C      0
    1.7037   -1.8197    7.8176 C      0
    2.7222   -1.6698    8.7431 C      0
    3.6887   -0.6772    8.5918 C      0
    3.6082    0.1602    7.4832 C      0
    4.7837   -0.5136    9.6128 C      0
    5.2849    0.2262    3.4894 C      0
  1  4  1
  2  4  1
  2 12  1
  3  4  1
  3  5  1
  5  6  1
  5 10  1
  6  7  1
  7  8  1
  8  9  1
  9 10  1
  9 11  1
M  END
>  <MOL_ID>
molbank-2018-M1020-s003

>  <DOI>
10.3390/M1020

$$$$

File : molbank-2018-M1020-s002.mol

 23 23  0  0  0  0  0  0  0  0999 V2000
    3.0601    2.1911    3.2303 S      0
    4.2540    0.1706    4.5023 O      0
    2.4362    0.9479    5.4840 N      0
    1.7605    1.4938    5.5345 H      0
    3.2687    1.0687    4.4522 C      0
    2.5661    0.0217    6.5712 C      0
    1.6087   -0.9644    6.7326 C      0
    0.8968   -1.0527    6.1095 H      0
    1.7037   -1.8197    7.8176 C      0
    1.0653   -2.5144    7.9272 H      0
    2.7222   -1.6698    8.7431 C      0
    2.7628   -2.2529    9.4930 H      0
    3.6887   -0.6772    8.5918 C      0
    3.6082    0.1602    7.4832 C      0
    4.2682    0.8301    7.3485 H      0
    4.7837   -0.5136    9.6128 C      0
    4.4086   -0.6096   10.5128 H      0
    5.1863    0.3755    9.5201 H      0
    5.4692   -1.1994    9.4696 H      0
    5.2849    0.2262    3.4894 C      0
    5.9201   -0.5072    3.6297 H      0
    5.7565    1.0824    3.5501 H      0
    4.8769    0.1396    2.6024 H      0
  1  5  1
  2  5  1
  2 20  1
  3  4  1
  3  5  1
  3  6  1
  6  7  1
  6 14  1
  7  8  1
  7  9  1
  9 10  1
  9 11  1
 11 12  1
 11 13  1
 13 14  1
 13 16  1
 14 15  1
 16 17  1
 16 18  1
 16 19  1
 20 21  1
 20 22  1
 20 23  1
M  END
>  <MOL_ID>
molbank-2018-M1020-s002

>  <DOI>
10.3390/M1020

$$$$

File : molbank-2018-M1019-s001.mol

 19 20  0  0  0  0  0  0  0  0999 V2000
   -2.1542   -0.9221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1542   -1.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3695   -2.0020    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8846   -1.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3695   -0.6672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0625   -1.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1155    0.1147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8193   -2.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3486   -0.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3500   -2.0491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1707   -0.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5818    0.0894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4068    0.0894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8193    0.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4068    1.5183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5818    1.5183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1693    0.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3472    0.8039    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8179    2.2303    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  4  6  1  0
  5  7  1  0
  2  8  1  0
  6  9  1  0
  6 10  2  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 17 18  1  0
 15 19  1  0
M  END
>  <MOL_ID>
molbank-2018-M1019-s001

>  <DOI>
10.3390/M1019

$$$$

File : molbank-2018-M1018-s002.mol

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.3820    0.3012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3890   -0.5238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1757   -0.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6550   -0.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1645    0.5627    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3359    0.7076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4128    1.3495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3220   -0.9423    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0399   -0.5358    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0468    0.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0965   -1.6533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7284   -1.6602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5176   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3388   -1.6022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8181   -0.9307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4762   -0.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7648    0.6956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8181   -0.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5699    0.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7114    1.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5166    1.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  1  0
 18 19  1  0
 17 19  1  0
 17 21  1  0
 10 17  1  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  1  5  1  0
  1  6  2  0
  5  7  1  0
  8  9  1  0
  9 10  2  0
  8 11  2  0
  8 12  2  0
  8  2  1  0
 10  6  1  0
  3 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16  4  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  5  17  18  19  20  21
M  SBL   1  1   5
M  SMT   1 ^NEt2
M  SBV   1   5    0.7179   -0.4065
M  END
>  <MOL_ID>
molbank-2018-M1018-s002

>  <DOI>
10.3390/M1018

$$$$

File : molbank-2018-M1017-s002.mol

 21 23  0  0  0  0  0  0  0  0999 V2000
   -0.8943   -0.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0693   -0.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0693    0.6348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1493   -0.9748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4818   -1.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1856   -0.9748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4818   -2.2848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7557   -0.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1682   -0.9047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9932   -0.9047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4057   -0.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9932    0.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1682    0.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6452    1.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6452    1.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0693    2.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7838    1.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7838    1.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6088    0.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8223    1.0192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4057    0.0087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  2  1  0
  5  7  2  0
  2  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  3 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18  3  1  0
  1 19  1  1
 19 20  1  0
 19 21  1  0
M  END
>  <MOL_ID>
molbank-2018-M1017-s002

>  <DOI>
10.3390/M1017

$$$$

File : molbank-2018-M1016-s001.mol

 21 24  0  0  0  0  0  0  0  0999 V2000
   -0.6820   -3.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6634   -1.2920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7581   -3.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0840   -2.7396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3281   -1.9516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1531   -1.9402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4188   -2.7212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3248    1.9884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3128    2.8133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5923    3.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1160    2.7924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1040    1.9675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6164    1.5655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6634   -1.9225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0715   -1.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2466   -1.3598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2346   -0.5348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0318    0.2460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6285    0.7406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3029    0.2655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0595   -0.5228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 16  5  1  0
  4  1  1  0
  6  2  2  0
  7  3  1  0
  4  3  1  0
  5  4  2  0
  6  5  1  0
  7  6  1  0
 19 13  1  0
 13  8  2  0
  9  8  1  0
 10  9  2  0
 11 10  1  0
 12 11  2  0
 13 12  1  0
 15 14  2  0
 21 17  1  0
 21 15  1  0
 16 15  1  0
 17 16  1  0
 17 18  1  6
 19 18  1  0
 20 19  2  0
 21 20  1  6
M  END
>  <MOL_ID>
molbank-2018-M1016-s001

>  <DOI>
10.3390/M1016

$$$$

File : molbank-2018-M1015-s002.mol

 30 27  0  0  0  0  0  0  0  0999 V2000
    2.4820    2.4309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7675    2.0184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1965    2.0184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4820    0.9046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4820    1.7296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1965    0.4921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3868   -1.6059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6723   -1.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6723   -0.3684    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.4777    0.8624    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.0652    0.1480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8902    1.5769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0652    1.5769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9579   -1.6059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2434   -1.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9579   -2.4309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4711   -0.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9579   -0.7809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2434   -2.0184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4777   -0.5665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7598    0.1480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3999   -0.2446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8836   -1.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3999    0.5804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1143    0.1679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1143   -0.6571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2961   -2.2098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4711   -2.2098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7086   -1.4953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3027    0.8624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  1  0
  4  5  1  0
  4  6  1  0
  7  8  2  0
  8  9  1  0
  8 14  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
 11 17  1  0
 11 20  1  0
 11 21  1  0
 14 15  1  0
 14 16  1  0
 15 17  1  0
 15 18  1  0
 15 19  1  0
 17 22  1  0
 17 23  1  0
 22 24  1  0
 22 25  1  0
 22 26  1  0
 23 27  1  0
 23 28  1  0
 23 29  1  0
 10 30  1  0
M  CHG  2   9  -1  10   1
M  END
>  <MOL_ID>
molbank-2018-M1015-s002

>  <DOI>
10.3390/M1015

$$$$

File : molbank-2018-M1014-s001.mol

 14 15  0  0  0  0  0  0  0  0  1 V2000
    8.0542   -3.9776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3381   -5.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7870   -3.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3549   -6.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8037   -4.4693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0876   -5.7687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6054   -5.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6769   -4.8928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0236   -6.9432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7573   -5.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3536   -6.9356    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5365   -4.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0199   -5.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0133   -6.1345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  8  7  1  0  0  0  0
  9  7  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 11 10  2  0  0  0  0
  2  7  1  0  0  0  0
  5 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2018-M1014-s001

>  <DOI>
10.3390/M1014

$$$$

File : molbank-2018-M1013-s001.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 1.428942 -0.562528 0.000000 0
M  V30 2 C 1.428942 -1.387528 0.000000 0
M  V30 3 C 2.143413 -1.800028 0.000000 0
M  V30 4 C 2.857884 -1.387528 0.000000 0
M  V30 5 C 2.857884 -0.562528 0.000000 0
M  V30 6 C 2.143413 -0.150028 0.000000 0
M  V30 7 C 0.714471 -0.150028 0.000000 0
M  V30 8 C 0.000000 -0.562528 0.000000 0
M  V30 9 C 0.000000 -1.387528 0.000000 0
M  V30 10 C -0.714471 -1.800028 0.000000 0
M  V30 11 O 0.714471 -1.800028 0.000000 0
M  V30 12 O 2.143413 -2.625028 0.000000 0
M  V30 13 O 2.143413 0.674972 0.000000 0
M  V30 14 C 0.500945 0.646861 0.000000 0
M  V30 15 C 1.084308 1.230224 0.000000 0
M  V30 16 N 0.870783 2.027113 0.000000 0
M  V30 17 C 0.073894 2.240639 0.000000 0
M  V30 18 N -0.509469 1.657276 0.000000 0
M  V30 19 C -0.295943 0.860387 0.000000 0
M  V30 20 O 1.881197 1.016699 0.000000 0
M  V30 21 O -0.879307 0.277024 0.000000 0
M  V30 22 C -1.306358 1.870801 0.000000 0
M  V30 23 C 1.454146 2.610476 0.000000 0
M  V30 24 O -0.139632 3.037528 0.000000 0
M  V30 25 C 2.857884 1.087472 0.000000 0
M  V30 26 C 2.857884 -3.037528 0.000000 0
M  V30 27 C -1.428942 -1.387528 0.000000 0
M  V30 28 C -2.143413 -1.800028 0.000000 0
M  V30 29 C -2.143413 -2.625028 0.000000 0
M  V30 30 C -1.428942 -3.037528 0.000000 0
M  V30 31 C -0.714471 -2.625028 0.000000 0
M  V30 32 Br -2.857884 -3.037528 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 2 3 4
M  V30 4 1 4 5
M  V30 5 2 5 6
M  V30 6 1 6 1
M  V30 7 1 1 7
M  V30 8 1 7 8
M  V30 9 1 8 9
M  V30 10 1 9 10
M  V30 11 2 9 11
M  V30 12 1 3 12
M  V30 13 1 6 13
M  V30 14 1 7 14
M  V30 15 1 14 15
M  V30 16 1 15 16
M  V30 17 1 16 17
M  V30 18 1 17 18
M  V30 19 1 18 19
M  V30 20 1 19 14
M  V30 21 2 15 20
M  V30 22 2 19 21
M  V30 23 1 18 22
M  V30 24 1 16 23
M  V30 25 2 17 24
M  V30 26 1 13 25
M  V30 27 1 12 26
M  V30 28 2 10 27
M  V30 29 1 27 28
M  V30 30 2 28 29
M  V30 31 1 29 30
M  V30 32 2 30 31
M  V30 33 1 31 10
M  V30 34 1 29 32
M  V30 END BOND
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2018-M1013-s001

>  <DOI>
10.3390/M1013

$$$$

File : molbank-2018-M1012-s001.mol

 13 13  0  0  0  0  0  0  0  0999 V2000
    8.9911    3.1895   -2.4257 Br     0
    0.4211    4.5837   -2.4825 S      0
    2.3044    3.5855   -4.0606 O      0
    3.0350    4.4010   -2.1210 N      0
    2.8356    4.8056   -1.3696 H      0
    1.9732    4.1619   -2.9130 C      0
    1.2442    3.2229   -4.9817 C      0
    4.4090    4.0979   -2.2980 C      0
    5.2840    4.7660   -1.4364 C      0
    6.6495    4.5284   -1.4844 C      0
    7.1360    3.6058   -2.3932 C      0
    6.2848    2.9255   -3.2438 C      0
    4.9136    3.1695   -3.2025 C      0
  1 11  1
  2  6  1
  3  6  1
  3  7  1
  4  5  1
  4  6  1
  4  8  1
  8  9  1
  8 13  1
  9 10  1
 10 11  1
 11 12  1
 12 13  1
M  END
>  <MOL_ID>
molbank-2018-M1012-s001

>  <DOI>
10.3390/M1012

$$$$

File : molbank-2018-M1011-s002.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C -2.596621 0.138985 0.000000 0
M  V30 2 C -2.596621 -0.686015 0.000000 0
M  V30 3 C -1.882150 -1.098515 0.000000 0
M  V30 4 C -1.167680 -0.686015 0.000000 0
M  V30 5 C -1.167680 0.138985 0.000000 0
M  V30 6 C -1.882150 0.551485 0.000000 0
M  V30 7 C -0.455689 0.550053 0.000000 0
M  V30 8 N 0.297986 0.214496 0.000000 0
M  V30 9 N 0.850018 0.827590 0.000000 0
M  V30 10 C 0.437518 1.542061 0.000000 0
M  V30 11 C -0.369453 1.370534 0.000000 0
M  V30 12 C 1.667651 0.741654 0.000000 0
M  V30 13 C 2.003209 -0.012021 0.000000 0
M  V30 14 C 2.823689 -0.098258 0.000000 0
M  V30 15 C 3.308612 0.569181 0.000000 0
M  V30 16 C 2.973054 1.322856 0.000000 0
M  V30 17 C 2.152574 1.409093 0.000000 0
M  V30 18 C -0.980419 1.920650 0.000000 0
M  V30 19 O -1.762316 1.666596 0.000000 0
M  V30 20 F -3.308612 0.550053 0.000000 0
M  V30 21 F -1.882150 -1.920650 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 2 3 4
M  V30 4 1 4 5
M  V30 5 2 5 6
M  V30 6 1 6 1
M  V30 7 1 5 7
M  V30 8 2 7 8
M  V30 9 1 8 9
M  V30 10 1 9 10
M  V30 11 2 10 11
M  V30 12 1 11 7
M  V30 13 1 9 12
M  V30 14 2 12 13
M  V30 15 1 13 14
M  V30 16 2 14 15
M  V30 17 1 15 16
M  V30 18 2 16 17
M  V30 19 1 17 12
M  V30 20 1 11 18
M  V30 21 2 18 19
M  V30 22 1 1 20
M  V30 23 1 3 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2018-M1011-s002

>  <DOI>
10.3390/M1011

$$$$

File : molbank-2018-M1009-s002.mol

 24 25  0  0  0  0  0  0  0  0  1 V2000
   16.9815  -12.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9815  -14.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8295  -12.1265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8295  -14.7865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6778  -12.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6778  -14.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1333  -12.1265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2851  -12.7914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4369  -12.1264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.5887  -12.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8379  -12.3350    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   21.6368  -14.1206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.6581  -13.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9159  -14.4856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3724  -15.7348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.9872  -13.3339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6934  -14.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0706  -15.6360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.0226  -14.4128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5259  -14.7865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8295  -16.1165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9813  -16.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5259  -12.1265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5259  -10.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 11 10  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 14 13  1  0  0  0  0
 14 15  2  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
  6 20  1  0  0  0  0
  4 21  1  0  0  0  0
 21 22  1  0  0  0  0
  5 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2018-M1009-s002

>  <DOI>
10.3390/M1009

$$$$

File : molbank-2018-M1010-s002.mol

 30 30  0  0  0  0  0  0  0  0999 V2000
   -6.8600    2.4959    0.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4682    3.1327    0.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0365    1.9561   -0.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6356    3.2827    0.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9605    1.7811    0.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3499    2.1291   -0.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5883    0.9333   -0.1646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0693    2.5775   -0.0263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3348    4.3215   -1.3217 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3300    3.6476    1.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4789    5.7954   -0.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5801    6.2762   -0.0914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2515    6.4306    0.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7301    5.7056    0.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5155    7.3304    0.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5709    6.7305   -0.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9587    1.7622   -0.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6789    2.5602   -0.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9941    1.1998   -1.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9615    1.0399    0.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5457    1.8760   -0.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6696    3.9650    0.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5422    4.6620    0.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7527    3.9697    0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7544    2.5780   -0.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5636    0.7968   -0.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5911    4.5281    0.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5423    5.7406    0.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6891    4.5116    0.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6929    2.0422   -0.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8 17  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 21 26  1  0  0  0  0
 22 23  2  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 23 28  1  0  0  0  0
 24 25  2  0  0  0  0
 24 29  1  0  0  0  0
 25 21  1  0  0  0  0
 25 30  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2018-M1010-s002

>  <DOI>
10.3390/M1010

$$$$

File : molbank-2018-M1010-s001.mol

 30 30  0  0  0  0  0  0  0  0999 V2000
   -6.8600    2.4959    0.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4682    3.1327    0.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0365    1.9561   -0.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6356    3.2827    0.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9605    1.7811    0.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3499    2.1291   -0.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5883    0.9333   -0.1646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0693    2.5775   -0.0263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3348    4.3215   -1.3217 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3300    3.6476    1.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4789    5.7954   -0.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5801    6.2762   -0.0914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2515    6.4306    0.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7301    5.7056    0.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5155    7.3304    0.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5709    6.7305   -0.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9587    1.7622   -0.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6789    2.5602   -0.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9941    1.1998   -1.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9615    1.0399    0.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5457    1.8760   -0.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6696    3.9650    0.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5422    4.6620    0.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7527    3.9697    0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7544    2.5780   -0.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5636    0.7968   -0.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5911    4.5281    0.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5423    5.7406    0.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6891    4.5116    0.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6929    2.0422   -0.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8 17  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 21 26  1  0  0  0  0
 22 23  2  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 23 28  1  0  0  0  0
 24 25  2  0  0  0  0
 24 29  1  0  0  0  0
 25 21  1  0  0  0  0
 25 30  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2018-M1010-s001

>  <DOI>
10.3390/M1010

$$$$

File : molbank-2018-M1008-s002.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C -2.439032 -1.147021 0.000000 0
M  V30 2 C -2.439032 -1.972021 0.000000 0
M  V30 3 C -1.724561 -2.384521 0.000000 0
M  V30 4 C -1.010090 -1.972021 0.000000 0
M  V30 5 C -1.010090 -1.147021 0.000000 0
M  V30 6 C -1.724561 -0.734521 0.000000 0
M  V30 7 C -3.153502 -2.384521 0.000000 0
M  V30 8 S -0.295618 -0.734521 0.000000 0
M  V30 9 N 0.418853 -1.147021 0.000000 0
M  V30 10 O -0.295618 0.090479 0.000000 0
M  V30 11 O 0.418853 -0.322021 0.000000 0
M  V30 12 C 1.133323 -0.734521 0.000000 0
M  V30 13 C 1.847794 -1.147021 0.000000 0
M  V30 14 C 1.133323 0.090479 0.000000 0
M  V30 15 C 1.847794 0.502979 0.000000 0
M  V30 16 O 1.934030 -1.967501 0.000000 0
M  V30 17 C 2.741002 -2.139029 0.000000 0
M  V30 18 N 3.153502 -1.424557 0.000000 0
M  V30 19 N 2.601469 -0.811463 0.000000 0
M  V30 20 C 2.601469 0.167421 0.000000 0
M  V30 21 N 3.153502 0.780515 0.000000 0
M  V30 22 C 2.741002 1.494987 0.000000 0
M  V30 23 C 1.934030 1.323459 0.000000 0
M  V30 24 C 2.995941 2.279608 0.000000 0
M  V30 25 C 2.443908 2.892703 0.000000 0
M  V30 26 C 1.636937 2.721176 0.000000 0
M  V30 27 C 1.381998 1.936554 0.000000 0
M  V30 28 S 3.076560 -2.892703 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 2 3 4
M  V30 4 1 4 5
M  V30 5 2 5 6
M  V30 6 1 6 1
M  V30 7 1 2 7
M  V30 8 1 5 8
M  V30 9 1 8 9
M  V30 10 2 8 10
M  V30 11 2 8 11
M  V30 12 1 9 12
M  V30 13 1 12 13
M  V30 14 1 12 14
M  V30 15 1 14 15
M  V30 16 1 13 16
M  V30 17 1 16 17
M  V30 18 1 17 18
M  V30 19 1 18 19
M  V30 20 2 19 13
M  V30 21 2 15 20
M  V30 22 1 20 21
M  V30 23 1 21 22
M  V30 24 2 22 23
M  V30 25 1 23 15
M  V30 26 1 22 24
M  V30 27 2 24 25
M  V30 28 1 25 26
M  V30 29 2 26 27
M  V30 30 1 27 23
M  V30 31 2 17 28
M  V30 END BOND
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2018-M1008-s002

>  <DOI>
10.3390/M1008

$$$$

File : molbank-2018-M1007-s001.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 29 2 0 0
M  V30 BEGIN ATOM
M  V30 1 C -2.221848 0.164948 0.000000 0
M  V30 2 C -2.221848 -0.494844 0.000000 0
M  V30 3 C -1.650451 -0.824740 0.000000 0
M  V30 4 C -1.079054 -0.494844 0.000000 0
M  V30 5 C -1.079054 0.164948 0.000000 0
M  V30 6 C -1.650451 0.494844 0.000000 0
M  V30 7 C -0.507657 -0.824740 0.000000 0
M  V30 8 C 0.063740 -0.494844 0.000000 0
M  V30 9 C 0.063740 0.164948 0.000000 0
M  V30 10 O -0.507657 0.494844 0.000000 0
M  V30 11 C 1.206533 0.164948 0.000000 0
M  V30 12 C 0.635136 0.494844 0.000000 0
M  V30 13 C 0.635136 1.154636 0.000000 0
M  V30 14 O -2.793244 0.494844 0.000000 0
M  V30 15 C 1.777930 0.494844 0.000000 0
M  V30 16 O -0.507657 -1.484532 0.000000 0
M  V30 17 C 1.777930 1.154636 0.000000 0
M  V30 18 C 1.206533 1.484532 0.000000 0
M  V30 19 O -1.650451 -1.484532 0.000000 0
M  V30 20 O 2.405429 0.290957 0.000000 0
M  V30 21 C 2.793245 0.824740 0.000000 0
M  V30 22 O 2.405429 1.358524 0.000000 0
M  V30 23 O -2.793245 -0.824740 0.000000 0
M  V30 24 C -2.793245 -1.483640 0.000000 0
M  V30 25 O 0.635136 -0.824740 0.000000 0
M  V30 26 C 1.206713 -0.494740 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 23 24
M  V30 2 1 2 23
M  V30 3 1 25 26
M  V30 4 1 8 25
M  V30 5 2 1 2
M  V30 6 1 2 3
M  V30 7 2 3 4
M  V30 8 1 4 5
M  V30 9 2 5 6
M  V30 10 1 6 1
M  V30 11 1 4 7
M  V30 12 1 7 8
M  V30 13 2 8 9
M  V30 14 1 9 10
M  V30 15 1 10 5
M  V30 16 2 11 12
M  V30 17 1 12 9
M  V30 18 1 12 13
M  V30 19 1 1 14
M  V30 20 1 15 11
M  V30 21 2 7 16
M  V30 22 2 15 17
M  V30 23 1 17 18
M  V30 24 2 18 13
M  V30 25 1 19 3
M  V30 26 1 15 20
M  V30 27 1 20 21
M  V30 28 1 21 22
M  V30 29 1 22 17
M  V30 END BOND
M  V30 BEGIN SGROUP
M  V30 1 SUP 1 ATOMS=(2 23 24) XBONDS=(1 2) LABEL="^OCH3" CSTATE=(4 2 -
M  V30 0.571397 0.329896 0)
M  V30 2 SUP 2 ATOMS=(2 25 26) XBONDS=(1 4) LABEL=OCH3 CSTATE=(4 4 -0.571397 -
M  V30 0.329896 0)
M  V30 END SGROUP
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2018-M1007-s001

>  <DOI>
10.3390/M1007

$$$$

File : molbank-2018-M1006-s001.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 41 43 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C -7.914445 0.000000 0.000000 0
M  V30 2 C -7.914445 -0.825000 0.000000 0
M  V30 3 C -7.199974 -1.237500 0.000000 0
M  V30 4 C -6.485504 -0.825000 0.000000 0
M  V30 5 C -6.485504 0.000000 0.000000 0
M  V30 6 C -7.199974 0.412500 0.000000 0
M  V30 7 C -5.771032 -1.237500 0.000000 0
M  V30 8 C -5.056561 -0.825000 0.000000 0
M  V30 9 C -5.056561 0.000000 0.000000 0
M  V30 10 O -5.771032 0.412500 0.000000 0
M  V30 11 O -5.771032 -2.062500 0.000000 0
M  V30 12 C -4.342090 0.412500 0.000000 0
M  V30 13 O -7.199974 -2.062500 0.000000 0
M  V30 14 O -8.628916 0.412500 0.000000 0
M  V30 15 C -3.627620 0.000000 0.000000 0
M  V30 16 C -2.913149 0.412500 0.000000 0
M  V30 17 C -2.913149 1.237500 0.000000 0
M  V30 18 C -3.627620 1.650000 0.000000 0
M  V30 19 C -4.342090 1.237500 0.000000 0
M  V30 20 O -4.342090 -1.237500 0.000000 0
M  V30 21 O -2.198677 1.650000 0.000000 0
M  V30 22 O -3.627620 2.475000 0.000000 0
M  V30 23 C -3.627620 -1.650000 0.000000 0
M  V30 24 O -3.627620 -2.475000 0.000000 0
M  V30 25 C -2.913149 -1.237500 0.000000 0
M  V30 26 C -2.198677 -1.650000 0.000000 0
M  V30 27 C -1.484206 -1.237500 0.000000 0
M  V30 28 C -0.769736 -1.650000 0.000000 0
M  V30 29 C -0.055265 -1.237500 0.000000 0
M  V30 30 C 0.659206 -1.650000 0.000000 0
M  V30 31 C 1.373677 -1.237500 0.000000 0
M  V30 32 C 2.088148 -1.650000 0.000000 0
M  V30 33 C 2.913148 -1.650000 0.000000 0
M  V30 34 C 3.627619 -1.237500 0.000000 0
M  V30 35 C 4.342090 -1.650000 0.000000 0
M  V30 36 C 5.056561 -1.237500 0.000000 0
M  V30 37 C 5.771032 -1.650000 0.000000 0
M  V30 38 C 6.485503 -1.237500 0.000000 0
M  V30 39 C 7.199974 -1.650000 0.000000 0
M  V30 40 C 7.914445 -1.237500 0.000000 0
M  V30 41 C 8.628916 -1.650000 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 2 3 4
M  V30 4 1 4 5
M  V30 5 2 5 6
M  V30 6 1 6 1
M  V30 7 1 4 7
M  V30 8 1 7 8
M  V30 9 2 8 9
M  V30 10 1 9 10
M  V30 11 1 10 5
M  V30 12 2 7 11
M  V30 13 1 9 12
M  V30 14 1 3 13
M  V30 15 1 1 14
M  V30 16 2 12 15
M  V30 17 1 15 16
M  V30 18 2 16 17
M  V30 19 1 17 18
M  V30 20 2 18 19
M  V30 21 1 19 12
M  V30 22 1 8 20
M  V30 23 1 17 21
M  V30 24 1 18 22
M  V30 25 1 20 23
M  V30 26 2 23 24
M  V30 27 1 23 25
M  V30 28 1 25 26
M  V30 29 1 26 27
M  V30 30 1 27 28
M  V30 31 1 28 29
M  V30 32 1 29 30
M  V30 33 1 30 31
M  V30 34 1 31 32
M  V30 35 2 32 33
M  V30 36 1 33 34
M  V30 37 1 34 35
M  V30 38 1 35 36
M  V30 39 1 36 37
M  V30 40 1 37 38
M  V30 41 1 38 39
M  V30 42 1 39 40
M  V30 43 1 40 41
M  V30 END BOND
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2018-M1006-s001

>  <DOI>
10.3390/M1006

$$$$

File : molbank-2018-M1005-s001.mol

  5  4  0  0  0  0  0  0  0  0999 V2000
   -1.0680   -0.6166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3560   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3560   -0.6166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0680   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3560    0.6166    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  2  5  2  0
M  END
>  <MOL_ID>
molbank-2018-M1005-s001

>  <DOI>
10.3390/M1005

$$$$

File : molbank-2018-M1004-s002.mol

 60 63  0  0  0  0  0  0  0  0999 V2000
   -3.8068    0.4449   -0.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1453    0.6254   -0.3768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5779    1.5638    0.6087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0716    1.8381    0.4231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3417    0.9775    2.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8154    2.8560    0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5562    2.8436    0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9557    1.5404   -0.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5731    1.3926   -0.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7481    2.4393   -0.2611 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5628    2.2690   -0.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2046    1.1101   -0.3879 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6696    0.9774   -0.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2153    1.0404    1.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5779    0.9168    1.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4056    0.7303    0.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7479    0.6088    0.3353 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2180   -0.8239    0.5425 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1316   -1.5718   -1.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5699   -0.6922    0.9601 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2386   -1.3935    1.4001 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8653    0.6671   -1.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5028    0.7839   -1.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4013   -0.0140   -0.9079 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9149   -0.9986   -1.4112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0594    0.1279   -0.7804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9183   -0.9600   -0.9845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4100   -2.1739   -1.3136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2868   -0.7940   -0.8538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2112   -1.9641   -1.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4275   -2.6837    0.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6433   -2.8779    0.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8257   -2.3818   -0.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8597   -3.5975    1.9880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6286    0.9079    0.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4055    2.5543    1.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2449    2.2476   -0.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2794    0.7724    2.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6709    1.6914    2.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9065    0.0512    2.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2889    3.7916    0.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9910    3.7593   -0.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1414    3.0910    0.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5719    1.1862    1.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0014    0.9655    2.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7827   -1.0244   -1.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4547   -2.6113   -1.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1054   -1.5290   -1.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5119    0.5219   -1.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0829    0.7343   -2.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2034   -2.7333   -0.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1678   -1.6056   -1.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7666   -2.6486   -1.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5801   -3.0392    0.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8283   -2.8530   -1.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7466   -2.6335    0.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7574   -1.3001   -0.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8709   -2.8745    2.8036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8123   -4.1263    1.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0522   -4.3122    2.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  2  0  0  0  0
 16 22  1  0  0  0  0
 22 23  2  0  0  0  0
 13 23  1  0  0  0  0
 12 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
  9 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
  1 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
  4 35  1  0  0  0  0
  4 36  1  0  0  0  0
  4 37  1  0  0  0  0
  5 38  1  0  0  0  0
  5 39  1  0  0  0  0
  5 40  1  0  0  0  0
  6 41  1  0  0  0  0
  7 42  1  0  0  0  0
 11 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 22 49  1  0  0  0  0
 23 50  1  0  0  0  0
 28 51  1  0  0  0  0
 30 52  1  0  0  0  0
 30 53  1  0  0  0  0
 31 54  1  0  0  0  0
 33 55  1  0  0  0  0
 33 56  1  0  0  0  0
 33 57  1  0  0  0  0
 34 58  1  0  0  0  0
 34 59  1  0  0  0  0
 34 60  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2018-M1004-s002

>  <DOI>
10.3390/M1004

$$$$

File : molbank-2018-M1003-s002.mol

 22 23  0  0  0  0  0  0  0  0999 V2000
   -0.8921   -0.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7171   -0.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9720   -1.4068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3046   -1.8917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6371   -1.4068    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.4088    0.0430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4088   -0.0430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8921    0.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7171    0.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9720    1.4068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3046    1.8917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6371    1.4068    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.2003   -0.0430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1448    1.6608    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.1448   -1.6608    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.2003    0.0430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0179   -0.0430    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.5012    0.6222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3523   -0.7940    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.0179    0.0430    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.5012   -0.6222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    0.7940    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  1  2  0
  1  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12  8  2  0
  9 13  1  0
 12 14  1  0
  5 15  1  0
  2 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 13 20  1  0
 20 21  2  0
 20 22  1  0
M  CHG  8   5   1  12   1  14  -1  15  -1  17   1  19  -1  20   1  22  -1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  17  18  19
M  SBL   1  1  18
M  SMT   1 ^NO2
M  SBV   1  18    0.8176    0.0859
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  3  20  21  22
M  SBL   2  1  21
M  SMT   2 NO2
M  SBV   2  21   -0.8176   -0.0859
M  END
>  <MOL_ID>
molbank-2018-M1003-s002

>  <DOI>
10.3390/M1003

$$$$

File : molbank-2018-M1000-s002.mol

 27 30  0  0  0  0  0  0  0  0  1 V2000
   14.2617   -5.2284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0789   -5.2271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0104   -6.0061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3327   -6.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6724   -6.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1174   -7.0508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9227   -6.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8350   -7.8178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4457   -7.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3580   -8.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1633   -8.3068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8767   -5.6559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6821   -5.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5944   -6.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2051   -6.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1103   -6.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5049   -6.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6450   -6.8177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7376   -5.7313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0176   -7.3416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2504   -7.0603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4122   -7.0991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5523   -7.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3195   -8.1855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5582   -4.5652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3711   -4.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2246   -3.8191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  5  4  1  0  0  0  0
  8  6  2  0  0  0  0
  9  7  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 11 10  2  0  0  0  0
 13 12  1  0  0  0  0
 14 12  2  0  0  0  0
 15 13  2  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7  6  1  0  0  0  0
 15  3  1  0  0  0  0
  4 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 17  2  0  0  0  0
 20 18  2  0  0  0  0
 16 19  1  0  0  0  0
 21 20  1  0  0  0  0
 21 16  2  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
  2 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
M  END
>  <MOL_ID>
molbank-2018-M1000-s002

>  <DOI>
10.3390/M1000

$$$$

File : molbank-2018-M999-s002.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 68 66 1 0 0
M  V30 BEGIN ATOM
M  V30 1 C -4.587135 1.962404 0.366815 0
M  V30 2 C -4.585721 1.567096 0.366815 0
M  V30 3 C -5.037680 1.318899 0.366815 0
M  V30 4 C -5.048715 0.803392 0.366815 0
M  V30 5 C -4.607790 0.536082 0.366815 0
M  V30 6 C -4.155831 0.784280 0.366815 0
M  V30 7 C -4.144796 1.299786 0.366815 0
M  V30 8 N -4.146516 2.321497 0.366815 0
M  V30 9 C -4.135144 2.885133 0.366815 0
M  V30 10 H -3.636062 2.072662 0.366815 0
M  V30 11 Na 1.939367 -3.315396 0.366815 0
M  V30 12 O 1.224897 -3.727896 0.366815 0
M  V30 13 O 0.510426 -2.490396 0.366815 0
M  V30 14 C 0.510426 -3.315396 0.366815 0
M  V30 15 C -0.204045 -3.727896 0.366815 0
M  V30 16 Ir 2.572985 -0.159651 0.366815 0
M  V30 17 Cl 2.572985 0.579436 0.366815 0
M  V30 18 C 3.555943 -0.154730 0.366815 0
M  V30 19 N 3.177027 0.268964 0.366815 0
M  V30 20 C 3.177027 0.774966 0.366815 0
M  V30 21 C 3.418200 -0.512160 0.366815 0
M  V30 22 C 2.937884 -0.699686 0.366815 0
M  V30 23 C 2.860128 -1.209415 0.366815 0
M  V30 24 C 3.262688 -1.531618 0.366815 0
M  V30 25 C 3.743004 -1.344091 0.366815 0
M  V30 26 C 3.820759 -0.834362 0.366815 0
M  V30 27 H 3.707526 0.471578 0.366815 0
M  V30 28 F 4.145564 -1.666294 0.366815 0
M  V30 29 C 1.710177 -0.143182 0.366815 0
M  V30 30 C -0.436664 0.532526 0.366815 0
M  V30 31 C -0.002399 0.601605 0.366815 0
M  V30 32 C -0.258393 0.772296 0.366815 0
M  V30 33 C -0.209679 0.335277 0.366815 0
M  V30 34 C 1.444591 2.758724 -2.112787 0
M  V30 35 C 1.588386 3.279866 -1.539104 0
M  V30 36 C 1.885543 3.284191 0.991915 0
M  V30 37 C 1.924760 2.767437 1.974861 0
M  V30 38 C 1.653883 2.443046 0.069655 0
M  V30 39 C 1.145218 2.584898 -4.450102 0
M  V30 40 C 2.190609 2.603184 4.450102 0
M  V30 41 C 1.457780 3.718804 -3.204512 0
M  V30 42 C 2.104536 3.727896 2.304596 0
M  V30 43 C 1.628643 1.985786 0.069655 0
M  V30 44 Ir 2.548445 2.930149 0.366815 0
M  V30 45 C 1.673228 2.891547 0.366815 0
M  V30 46 C 3.621835 2.503166 0.366815 0
M  V30 47 C 4.017017 2.513238 0.366815 0
M  V30 48 C 4.275053 2.066823 0.366815 0
M  V30 49 C 4.790679 2.067081 0.366815 0
M  V30 50 C 5.048267 2.513755 0.366815 0
M  V30 51 C 4.790231 2.960170 0.366815 0
M  V30 52 C 4.274605 2.959911 0.366815 0
M  V30 53 N 3.253178 2.935814 0.366815 0
M  V30 54 C 3.253178 3.557454 0.366815 0
M  V30 55 H 3.836387 3.150591 0.366815 0
M  V30 56 F 5.048715 1.620666 0.366815 0
M  V30 57 Cl 2.779042 2.207348 0.366815 0
M  V30 58 Cl 2.731672 3.613673 0.366815 0
M  V30 59 C 1.481539 -0.276004 -2.112787 0
M  V30 60 C 1.625334 0.245137 -1.539104 0
M  V30 61 C 1.922492 0.249462 0.991915 0
M  V30 62 C 1.961709 -0.267292 1.974861 0
M  V30 63 C 1.690832 -0.591682 0.069655 0
M  V30 64 C 1.182167 -0.449831 -4.450102 0
M  V30 65 C 2.227558 -0.431545 4.450102 0
M  V30 66 C 1.494728 0.684075 -3.204512 0
M  V30 67 C 2.141484 0.693167 2.304596 0
M  V30 68 C 1.665592 -1.048943 0.069655 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 3 4
M  V30 4 2 4 5
M  V30 5 1 5 6
M  V30 6 2 6 7
M  V30 7 1 7 2
M  V30 8 1 1 8
M  V30 9 1 8 9
M  V30 10 1 8 10
M  V30 11 1 11 12
M  V30 12 1 12 14
M  V30 13 2 13 14
M  V30 14 1 14 15
M  V30 15 1 16 17
M  V30 16 1 18 19
M  V30 17 1 19 20
M  V30 18 1 16 19
M  V30 19 2 21 22
M  V30 20 1 22 23
M  V30 21 2 23 24
M  V30 22 1 24 25
M  V30 23 2 25 26
M  V30 24 1 26 21
M  V30 25 1 18 21
M  V30 26 1 22 16
M  V30 27 1 19 27
M  V30 28 1 25 28
M  V30 29 1 29 16
M  V30 30 1 30 31
M  V30 31 1 32 33
M  V30 32 4 34 35
M  V30 33 4 35 36
M  V30 34 4 36 37
M  V30 35 4 37 38
M  V30 36 4 34 38
M  V30 37 1 34 39
M  V30 38 1 37 40 CFG=1
M  V30 39 1 35 41
M  V30 40 1 36 42 CFG=1
M  V30 41 1 38 43
M  V30 42 1 46 47
M  V30 43 2 47 48
M  V30 44 1 48 49
M  V30 45 2 49 50
M  V30 46 1 50 51
M  V30 47 2 51 52
M  V30 48 1 52 47
M  V30 49 1 46 53
M  V30 50 1 53 54
M  V30 51 1 53 55
M  V30 52 1 49 56
M  V30 53 1 44 57
M  V30 54 1 44 58
M  V30 55 1 53 44
M  V30 56 1 44 45
M  V30 57 4 59 60
M  V30 58 4 60 61
M  V30 59 4 61 62
M  V30 60 4 62 63
M  V30 61 4 59 63
M  V30 62 1 59 64
M  V30 63 1 62 65 CFG=1
M  V30 64 1 60 66
M  V30 65 1 61 67 CFG=1
M  V30 66 1 63 68
M  V30 END BOND
M  V30 BEGIN SGROUP
M  V30 1 SUP 1 ATOMS=(5 11 12 13 14 15) LABEL=NaOAc
M  V30 END SGROUP
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2018-M999-s002

>  <DOI>
10.3390/M999

$$$$

File : molbank-2018-M998-s002.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 1.143347 -2.867291 0.000000 0
M  V30 2 N 0.433877 -3.276904 0.000000 0
M  V30 3 C -0.275595 -2.867292 0.000000 0
M  V30 4 C -0.275595 -2.048066 0.000000 0
M  V30 5 C 0.433878 -1.638451 0.000000 0
M  V30 6 N 1.143347 -2.048066 0.000000 0
M  V30 7 N 1.922477 -1.794912 0.000000 0
M  V30 8 N 2.404007 -2.457678 0.000000 0
M  V30 9 N 1.922477 -3.120445 0.000000 0
M  V30 10 C -0.985066 -1.638452 0.000000 0
M  V30 11 O -0.985066 -0.819226 0.000000 0
M  V30 12 O -1.694535 -2.048066 0.000000 0
M  V30 13 C 0.433878 -0.819226 0.000000 0
M  V30 14 C -0.275595 -0.409613 0.000000 0
M  V30 15 C -0.275595 0.409613 0.000000 0
M  V30 16 C 0.433877 0.819226 0.000000 0
M  V30 17 C 1.143347 0.409613 0.000000 0
M  V30 18 C 1.143347 -0.409613 0.000000 0
M  V30 19 C 1.143347 2.867292 0.000000 0
M  V30 20 C 1.143347 2.048064 0.000000 0
M  V30 21 N 0.433877 1.638451 0.000000 0
M  V30 22 C -0.275596 2.048065 0.000000 0
M  V30 23 C -0.275596 2.867292 0.000000 0
M  V30 24 O 0.433876 3.276904 0.000000 0
M  V30 25 C -0.985066 -3.276904 0.000000 0
M  V30 26 C -2.404007 -1.638452 0.000000 0
M  V30 27 C -2.404007 -0.819227 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 2 3 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 1 1 6
M  V30 7 2 7 8
M  V30 8 1 8 9
M  V30 9 1 6 7
M  V30 10 2 1 9
M  V30 11 2 10 11
M  V30 12 1 10 12
M  V30 13 1 4 10
M  V30 14 1 13 14
M  V30 15 2 14 15
M  V30 16 1 15 16
M  V30 17 2 16 17
M  V30 18 1 17 18
M  V30 19 2 13 18
M  V30 20 1 19 20
M  V30 21 1 20 21
M  V30 22 1 21 22
M  V30 23 1 22 23
M  V30 24 1 23 24
M  V30 25 1 19 24
M  V30 26 1 16 21
M  V30 27 1 5 13
M  V30 28 1 3 25
M  V30 29 1 26 27
M  V30 30 1 12 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2018-M998-s002

>  <DOI>
10.3390/M998

$$$$

File : molbank-2018-M997-s001.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C -0.714470 -1.031250 0.000000 0
M  V30 2 C -0.714470 -0.206250 0.000000 0
M  V30 3 C -1.428941 0.206250 0.000000 0
M  V30 4 C -2.143413 -0.206250 0.000000 0
M  V30 5 C -2.143413 -1.031250 0.000000 0
M  V30 6 C -1.428941 -1.443749 0.000000 0
M  V30 7 O 0.000000 -1.443750 0.000000 0
M  V30 8 C 0.714471 -1.031250 0.000000 0
M  V30 9 N 0.714471 -0.206250 0.000000 0
M  V30 10 N 0.000000 0.206250 0.000000 0
M  V30 11 C 0.000000 1.031250 0.000000 0
M  V30 12 C 1.428942 -1.443750 0.000000 0
M  V30 13 F -1.428941 1.031250 0.000000 0
M  V30 14 F -2.857884 0.206250 0.000000 0
M  V30 15 F -2.857884 -1.443750 0.000000 0
M  V30 16 F -1.428941 -2.268750 0.000000 0
M  V30 17 C 0.714471 1.443750 0.000000 0
M  V30 18 C 0.714471 2.268750 0.000000 0
M  V30 19 C 0.000000 2.681250 0.000000 0
M  V30 20 C -0.714470 2.268750 0.000000 0
M  V30 21 C -0.714470 1.443750 0.000000 0
M  V30 22 N 1.428942 1.031250 0.000000 0 CHG=1
M  V30 23 O 2.143413 1.443751 0.000000 0
M  V30 24 O 1.428942 0.206250 0.000000 0 CHG=-1
M  V30 25 C 1.428942 -2.268750 0.000000 0
M  V30 26 C 2.143413 -2.681250 0.000000 0
M  V30 27 C 2.857884 -2.268750 0.000000 0
M  V30 28 C 2.857884 -1.443750 0.000000 0
M  V30 29 C 2.143413 -1.031250 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 2 3 4
M  V30 4 1 4 5
M  V30 5 2 5 6
M  V30 6 1 6 1
M  V30 7 1 1 7
M  V30 8 1 7 8
M  V30 9 2 8 9
M  V30 10 1 9 10
M  V30 11 1 10 2
M  V30 12 1 10 11
M  V30 13 1 8 12
M  V30 14 1 3 13
M  V30 15 1 4 14
M  V30 16 1 5 15
M  V30 17 1 6 16
M  V30 18 2 11 17
M  V30 19 1 17 18
M  V30 20 2 18 19
M  V30 21 1 19 20
M  V30 22 2 20 21
M  V30 23 1 21 11
M  V30 24 1 17 22
M  V30 25 2 22 23
M  V30 26 1 22 24
M  V30 27 2 12 25
M  V30 28 1 25 26
M  V30 29 2 26 27
M  V30 30 1 27 28
M  V30 31 2 28 29
M  V30 32 1 29 12
M  V30 END BOND
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2018-M997-s001

>  <DOI>
10.3390/M997

$$$$

File : molbank-2018-M996-s002.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 17 1 0 0
M  V30 BEGIN ATOM
M  V30 1 C 1.428639 0.825031 0.000000 0
M  V30 2 C 1.428639 -0.000030 0.000000 0
M  V30 3 C 0.714186 -0.412561 0.000000 0
M  V30 4 C -0.000268 -0.000030 0.000000 0
M  V30 5 C -0.000268 0.825031 0.000000 0
M  V30 6 C 0.714186 1.237561 0.000000 0
M  V30 7 C 2.143092 -0.412561 0.000000 0
M  V30 8 C 2.857646 -0.000030 0.000000 0
M  V30 9 O -0.714821 1.237561 0.000000 0
M  V30 10 C -1.429274 0.825031 0.000000 0
M  V30 11 C -2.143728 1.237561 0.000000 0
M  V30 12 C -2.858282 0.825031 0.000000 0
M  V30 13 C -3.572734 1.237561 0.000000 0
M  V30 14 C -4.286588 0.825031 0.000000 0
M  V30 15 C 3.572099 -0.412561 0.000000 0
M  V30 16 O 4.286588 -0.000093 0.000000 0
M  V30 17 O 3.572064 -1.237561 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 15 16
M  V30 2 1 15 17
M  V30 3 1 8 15
M  V30 4 2 1 2
M  V30 5 1 2 3
M  V30 6 2 3 4
M  V30 7 1 4 5
M  V30 8 2 5 6
M  V30 9 1 6 1
M  V30 10 1 2 7
M  V30 11 2 7 8
M  V30 12 1 5 9
M  V30 13 1 9 10
M  V30 14 1 10 11
M  V30 15 1 11 12
M  V30 16 1 12 13
M  V30 17 2 13 14
M  V30 END BOND
M  V30 BEGIN SGROUP
M  V30 1 SUP 1 ATOMS=(3 15 16 17) XBONDS=(1 3) LABEL=CO2H CSTATE=(4 3 -
M  V30 -0.714453 0.412531 0)
M  V30 END SGROUP
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2018-M996-s002

>  <DOI>
10.3390/M996

$$$$

File : molbank-2018-M995-s002.mol

 33 34  0  0  0  0  0  0  0  0999 V2000
   -2.6379    2.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3190    1.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3190    1.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6379    2.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3190    0.0540    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3190    0.0540    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7901   -0.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7901   -0.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7831    0.4237   -0.8659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2542    0.0295   -0.8659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7323   -1.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7392   -1.8925    0.8659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2681   -1.4983    0.8659 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2825   -1.4445    0.9260 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7536   -1.8387    0.9260 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7323   -1.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2398   -0.0243   -0.9260 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7687    0.3699   -0.9260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0216    1.7427   -0.8659 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3745    1.8410   -0.9260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3406    2.5042   -0.8659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4927    1.3485   -0.8659 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6935    2.6025   -0.9260 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8456    1.4469   -0.9260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1912   -2.5752    0.8659 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2056   -2.5214    0.9260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7142   -2.5752    0.8659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2681   -3.6521    0.8659 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7286   -2.5214    0.9260 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2825   -3.5984    0.9260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0769    3.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7615    3.6521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  2  6  2  0
  4  7  2  0
  6  8  1  0
  7  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  8  1  0
  9 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19  9  1  0
 10 20  1  0
 19 21  1  0
 20 22  1  0
 20 23  1  0
 21 24  1  0
 21 25  1  0
 14 26  1  0
 15 27  1  0
 26 28  1  0
 26 29  1  0
 27 30  1  0
 27 31  1  0
  3 32  1  0
  3 33  1  0
M  END
>  <MOL_ID>
molbank-2018-M995-s002

>  <DOI>
10.3390/M995

$$$$

File : molbank-2018-M994-s002.mol

 38 39  0  0  0  0  0  0  0  0999 V2000
   -6.5954    0.1158   -1.2202 N      0
   -5.8530   -0.4491   -2.3440 C      0
   -6.4093   -1.0948   -2.8070 H      0
   -5.0672   -0.9114   -2.0132 H      0
   -4.8509    1.7130   -2.6217 O      0
   -5.4263    0.6464   -3.3178 C      0
   -4.9614   -0.9497   -4.9963 O      0
   -4.3991    0.1896   -4.3595 C      0
   -3.5634   -0.0606   -3.9138 H      0
   -3.2589    0.9405   -6.4141 O      0
   -4.1341    1.3279   -5.3549 C      0
   -3.7284    2.0784   -4.8728 H      0
   -5.1626    2.9395   -6.7897 O      0
   -5.4374    1.7948   -5.9691 C      0
   -5.8182    1.0784   -6.5180 H      0
   -6.6176    1.0543   -3.9929 O      0
   -6.4087    2.1639   -4.8691 C      0
   -6.0582    2.9145   -4.3645 H      0
   -7.2550    2.4327   -5.2610 H      0
   -6.1496   -0.1554    0.0894 C      0
   -7.0275   -0.4747    1.1120 C      0
   -7.9310   -0.5858    0.9215 H      0
   -6.5790   -0.6301    2.4129 C      0
   -7.1899   -0.8321    3.0850 H      0
   -5.2632   -0.4942    2.7286 C      0
   -4.9693   -0.6092    3.6033 H      0
   -4.3742   -0.1818    1.7225 C      0
   -3.4720   -0.0800    1.9256 H      0
   -4.8009   -0.0163    0.4172 C      0
   -4.1835    0.1880   -0.2479 H      0
   -8.0395    0.1810   -1.4278 C      0
   -8.4241   -0.6853   -1.2720 H      0
   -8.2209    0.4553   -2.3287 H      0
   -8.4222    0.8151   -0.8163 H      0
   -5.3329    1.7715   -1.9431 H      0
   -4.3400   -1.3986   -5.3035 H      0
   -2.7026    0.4040   -6.1674 H      0
   -5.7866    3.0535   -7.1966 H      0
  1  2  1
  1 20  1
  1 31  1
  2  3  1
  2  4  1
  2  6  1
  5  6  1
  5 35  1
  6  8  1
  6 16  1
  7  8  1
  7 36  1
  8  9  1
  8 11  1
 10 11  1
 10 37  1
 11 12  1
 11 14  1
 13 14  1
 13 38  1
 14 15  1
 14 17  1
 16 17  1
 17 18  1
 17 19  1
 20 21  1
 20 29  1
 21 22  1
 21 23  1
 23 24  1
 23 25  1
 25 26  1
 25 27  1
 27 28  1
 27 29  1
 29 30  1
 31 32  1
 31 33  1
 31 34  1
M  END
>  <MOL_ID>
molbank-2018-M994-s002

>  <DOI>
10.3390/M994

$$$$

File : molbank-2018-M993-s002.mol

 17 19  0  0  0  0  0  0  0  0999 V2000
   -1.2495    0.1517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2495   -0.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6662   -1.2566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1588   -1.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7422   -0.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7422    0.1517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1588    0.7351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6662    0.7351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0407    1.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8556    1.3411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9846    0.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5268   -0.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0117   -0.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5268    0.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0117   -0.9890    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0828    1.3184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9557   -1.4702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  8  7  1  1
  8  1  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  1  1  0
  5 12  1  0
 12 13  1  0
 13 14  1  0
 14  6  1  0
  2 15  2  0
  8 16  1  6
  5 17  1  6
M  END
>  <MOL_ID>
molbank-2018-M993-s002

>  <DOI>
10.3390/M993

$$$$

File : molbank-2018-M992-s001.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 30 1 0 0
M  V30 BEGIN ATOM
M  V30 1 C -0.383715 1.111139 0.000000 0
M  V30 2 N -1.206555 1.581669 0.000000 0
M  V30 3 C -0.361372 0.045687 0.000000 0
M  V30 4 C -1.138975 -0.412320 0.000000 0
M  V30 5 C -1.131130 -1.314748 0.000000 0
M  V30 6 C -0.345682 -1.759168 0.000000 0
M  V30 7 C 0.431920 -1.301160 0.000000 0
M  V30 8 C 0.424075 -0.398733 0.000000 0
M  V30 9 C -0.673122 -2.092351 0.000000 0
M  V30 10 C 0.196526 -1.851207 0.000000 0
M  V30 11 C 1.113695 -2.099187 0.000000 0
M  V30 12 C 0.197601 -0.669187 0.000000 0
M  V30 13 H 1.201678 0.059275 0.000000 0
M  V30 14 H 0.416231 0.503695 0.000000 0
M  V30 15 H -1.924423 0.032099 0.000000 0
M  V30 16 H -1.146820 0.490108 0.000000 0
M  V30 17 H 1.315324 -0.284648 0.000000 0
M  V30 18 H 1.018629 -1.053726 0.000000 0
M  V30 19 H 2.000778 -2.660210 0.000000 0
M  V30 20 H 1.800930 -1.305858 0.000000 0
M  V30 21 H 0.199581 -2.801305 0.000000 0
M  V30 22 H -1.011219 -2.929088 0.000000 0
M  V30 23 H -0.072212 -2.765660 0.000000 0
M  V30 24 H -2.000778 -1.555891 0.000000 0
M  V30 25 H -0.337837 -2.661596 0.000000 0
M  V30 26 H -0.353527 -0.856740 0.000000 0
M  V30 27 N 0.435195 1.588475 0.000000 0
M  V30 28 O 0.429637 2.929088 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 27 28
M  V30 2 2 1 27
M  V30 3 1 1 2
M  V30 4 1 3 4
M  V30 5 1 4 5
M  V30 6 1 5 6
M  V30 7 1 6 7
M  V30 8 1 7 8
M  V30 9 1 8 3
M  V30 10 1 5 9
M  V30 11 1 9 10
M  V30 12 1 7 11
M  V30 13 1 10 11
M  V30 14 1 3 12
M  V30 15 1 12 10
M  V30 16 1 3 1
M  V30 17 1 8 13
M  V30 18 1 8 14
M  V30 19 1 4 15
M  V30 20 1 4 16
M  V30 21 1 12 17
M  V30 22 1 12 18
M  V30 23 1 11 19
M  V30 24 1 11 20
M  V30 25 1 10 21
M  V30 26 1 9 22
M  V30 27 1 9 23
M  V30 28 1 5 24
M  V30 29 1 6 25
M  V30 30 1 6 26
M  V30 END BOND
M  V30 BEGIN SGROUP
M  V30 1 SUP 1 ATOMS=(2 27 28) XBONDS=(1 2) LABEL=NOH CSTATE=(4 2 -0.818910 -
M  V30 -0.477336 0)
M  V30 END SGROUP
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2018-M992-s001

>  <DOI>
10.3390/M992

$$$$

File : molbank-2018-M991-s002.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C -4.184804 -0.142415 0.000000 0
M  V30 2 C -4.184804 0.682325 0.000000 0
M  V30 3 C -3.470558 1.094695 0.000000 0
M  V30 4 C -2.756312 0.682325 0.000000 0
M  V30 5 C -2.756312 -0.142415 0.000000 0
M  V30 6 C -3.470558 -0.554785 0.000000 0
M  V30 7 C -1.971937 0.937184 0.000000 0
M  V30 8 C -1.487167 0.269955 0.000000 0
M  V30 9 N -1.971937 -0.397274 0.000000 0
M  V30 10 C -1.717078 1.721558 0.000000 0
M  V30 11 O -2.268937 2.334460 0.000000 0
M  V30 12 C -0.910361 1.893032 0.000000 0
M  V30 13 C -0.655502 2.677406 0.000000 0
M  V30 14 N 0.151215 2.848879 0.000000 0
M  V30 15 C 0.703074 2.235978 0.000000 0
M  V30 16 C 1.509792 2.407451 0.000000 0
M  V30 17 N 1.764650 3.191825 0.000000 0
M  V30 18 C 1.212792 3.804727 0.000000 0
M  V30 19 C 0.406074 3.633254 0.000000 0
M  V30 20 C 2.571368 3.363299 0.000000 0
M  V30 21 N 3.123227 2.750397 0.000000 0
M  V30 22 C 3.929945 2.921870 0.000000 0
M  V30 23 C 4.184804 3.706245 0.000000 0
M  V30 24 C 3.632945 4.319146 0.000000 0
M  V30 25 C 2.826227 4.147673 0.000000 0
M  V30 26 S -1.717078 -1.181648 0.000000 0
M  V30 27 O -2.501453 -1.436507 0.000000 0
M  V30 28 O -0.932704 -0.926789 0.000000 0
M  V30 29 C -1.462220 -1.966023 0.000000 0
M  V30 30 C -2.014079 -2.578924 0.000000 0
M  V30 31 C -1.759220 -3.363298 0.000000 0
M  V30 32 C -0.952502 -3.534772 0.000000 0
M  V30 33 C -0.400644 -2.921870 0.000000 0
M  V30 34 C -0.655502 -2.137496 0.000000 0
M  V30 35 Cl -0.697644 -4.319146 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 2 3 4
M  V30 4 1 4 5
M  V30 5 2 5 6
M  V30 6 1 6 1
M  V30 7 1 4 7
M  V30 8 2 7 8
M  V30 9 1 8 9
M  V30 10 1 9 5
M  V30 11 1 7 10
M  V30 12 2 10 11
M  V30 13 1 10 12
M  V30 14 1 12 13
M  V30 15 1 13 14
M  V30 16 1 14 15
M  V30 17 1 15 16
M  V30 18 1 16 17
M  V30 19 1 17 18
M  V30 20 1 18 19
M  V30 21 1 19 14
M  V30 22 1 17 20
M  V30 23 2 20 21
M  V30 24 1 21 22
M  V30 25 2 22 23
M  V30 26 1 23 24
M  V30 27 2 24 25
M  V30 28 1 25 20
M  V30 29 1 9 26
M  V30 30 2 26 27
M  V30 31 2 26 28
M  V30 32 1 26 29
M  V30 33 2 29 30
M  V30 34 1 30 31
M  V30 35 2 31 32
M  V30 36 1 32 33
M  V30 37 2 33 34
M  V30 38 1 34 29
M  V30 39 1 32 35
M  V30 END BOND
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2018-M991-s002

>  <DOI>
10.3390/M991

$$$$

File : molbank-2018-M990-s003.mol

 20 25  0  0  0  0  0  0  0  0  1 V2000
   19.5107  -11.2770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0300  -12.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9580  -11.8445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8861  -12.0848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3668  -11.2569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4387  -11.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5107  -10.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4387  -10.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3668  -10.2955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9580  -10.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0300  -13.0663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4387  -12.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8861  -13.0463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9580  -13.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3489  -13.7473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1198   -9.3607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2949  -10.0418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8141   -8.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7756   -9.2139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4186  -13.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  8  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10  8  1  0  0  0  0
  2 11  1  0  0  0  0
  6 12  1  0  0  0  0
  4 13  1  0  0  0  0
  3  4  1  0  0  0  0
 13 14  1  0  0  0  0
 11 14  1  0  0  0  0
 12 14  1  0  0  0  0
 11 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  1  0  0  0  0
 20 15  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2018-M990-s003

>  <DOI>
10.3390/M990

$$$$

File : molbank-2018-M990-s002.mol

 17 21  0  0  0  0  0  0  0  0  1 V2000
   18.2328  -10.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7520  -11.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6801  -11.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6082  -11.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0889  -10.8910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1608  -11.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2328   -9.9496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1608   -9.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0889   -9.9296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6801  -10.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7520  -12.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1608  -12.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6082  -12.6871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6801  -12.9341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0710  -13.3881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7699   -9.2486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1407  -13.1389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  8  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10  8  1  0  0  0  0
  2 11  1  0  0  0  0
  6 12  1  0  0  0  0
  4 13  1  0  0  0  0
  3  4  1  0  0  0  0
 13 14  1  0  0  0  0
 11 14  1  0  0  0  0
 12 14  1  0  0  0  0
 11 15  1  0  0  0  0
 16  9  2  0  0  0  0
 17 15  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2018-M990-s002

>  <DOI>
10.3390/M990

$$$$

File : molbank-2018-M989-s002.mol

 19 20  0  0  0  0  0  0  0  0  1 V2000
   18.3261   -7.4995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3261   -9.1820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8690   -6.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8690  -10.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4119   -7.4995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4119   -9.1820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7832   -6.6582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.2403   -7.4995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.6974   -6.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8733   -4.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5191   -4.6351    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2345   -7.3426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6230   -3.8591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.3604   -6.0922    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.5843   -8.9883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2601   -9.8470    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.8690  -11.3533    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.7832   -5.3282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0600   -3.4201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  1  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  2  0  0  0  0
 14 12  2  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
  6 16  1  0  0  0  0
  4 17  1  0  0  0  0
  7 18  1  0  0  0  0
 11 19  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2018-M989-s002

>  <DOI>
10.3390/M989

$$$$

File : molbank-2018-M988-s001.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C -1.685932 1.616153 0.000000 0
M  V30 2 C -1.853750 0.808401 0.000000 0
M  V30 3 C -1.238125 0.259191 0.000000 0
M  V30 4 C -0.454684 0.517731 0.000000 0
M  V30 5 C -0.286866 1.325483 0.000000 0
M  V30 6 C -0.902489 1.874693 0.000000 0
M  V30 7 C 0.072209 -0.117099 0.000000 0
M  V30 8 C 0.897051 -0.100968 0.000000 0
M  V30 9 C 1.398720 0.553977 0.000000 0
M  V30 10 C 1.199449 1.354550 0.000000 0
M  V30 11 N 0.449293 1.697902 0.000000 0
M  V30 12 C 2.191671 0.326265 0.000000 0
M  V30 13 C 2.785352 0.899125 0.000000 0
M  V30 14 C 2.586081 1.699697 0.000000 0
M  V30 15 C 1.793129 1.927410 0.000000 0
M  V30 16 C -0.326242 -0.839499 0.000000 0
M  V30 17 C 0.072209 -1.545767 0.000000 0
M  V30 18 C 0.897051 -1.545767 0.000000 0
M  V30 19 C 1.295502 -0.839499 0.000000 0
M  V30 20 C 0.470646 -0.625973 0.000000 0
M  V30 21 O -1.405797 -0.547855 0.000000 0
M  V30 22 C -1.989160 -1.131218 0.000000 0
M  V30 23 C -2.785352 -0.917879 0.000000 0
M  V30 24 C -1.775821 -1.927410 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 2 3 4
M  V30 4 1 4 5
M  V30 5 2 5 6
M  V30 6 1 6 1
M  V30 7 1 4 7
M  V30 8 1 7 8
M  V30 9 1 8 9
M  V30 10 2 9 10
M  V30 11 1 10 11
M  V30 12 1 11 5
M  V30 13 1 9 12
M  V30 14 2 12 13
M  V30 15 1 13 14
M  V30 16 2 14 15
M  V30 17 1 15 10
M  V30 18 1 7 16
M  V30 19 1 16 17
M  V30 20 1 17 18
M  V30 21 1 18 19
M  V30 22 1 19 8
M  V30 23 1 16 20
M  V30 24 1 20 19
M  V30 25 1 3 21
M  V30 26 1 21 22
M  V30 27 1 22 23
M  V30 28 1 22 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2018-M988-s001

>  <DOI>
10.3390/M988

$$$$

File : molbank-2018-M987-s002.mol

 70 79  0  0  0  0  0  0  0  0999 V2000
    2.9330    1.7957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9330    0.9707    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6474    0.5582    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3619    0.9707    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3619    1.7957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6474    2.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0764    2.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6474    3.0332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8301    1.8726    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3821    2.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9696    3.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1626    3.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2210    2.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2210    3.0318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5065    3.4443    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7920    3.0318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7920    2.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5065    1.7943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0800    1.7957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5065    0.9721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6736    2.1313    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2257    1.5182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8132    0.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0062    0.9752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0433    1.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1997    2.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5353    1.6461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3558    1.5599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8407    2.2273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5051    2.9810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6846    3.0672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3789    2.3578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1993    2.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6843    1.7766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3487    1.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5282    0.9367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5047    1.6903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6763    0.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9618    0.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6612    2.3136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8327    3.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1182    3.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3907    0.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3907   -0.3541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6763   -0.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9618   -0.3541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5472    3.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5472    4.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8327    4.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1182    4.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5773    3.2931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7947    3.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1853    2.9930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4027    3.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7933    2.6928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0107    2.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4014    2.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6187    2.6444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0094    2.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2267    2.3443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3402    1.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0936    0.7894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6495    0.1837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4029   -0.6006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9588   -1.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7121   -1.9906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2680   -2.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0214   -3.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5773   -3.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3307   -4.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 59 60  1  0
 58 59  1  0
 57 58  1  0
 56 57  1  0
 55 56  1  0
 54 55  1  0
 53 54  1  0
 52 53  1  0
 51 52  1  0
 37 60  1  0
 69 70  1  0
 68 69  1  0
 67 68  1  0
 66 67  1  0
 65 66  1  0
 64 65  1  0
 63 64  1  0
 62 63  1  0
 61 62  1  0
 40 61  1  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  1  0
  5  7  1  0
  6  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12  7  2  0
  1 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 13  1  0
 17 19  1  0
 18 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 19  2  0
 22 25  1  0
 10 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 25 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 25  1  0
 34 37  1  0
 37 38  1  0
 38 39  2  0
 39 35  1  0
 29 40  1  0
 40 41  1  0
 41 42  2  0
 42 30  1  0
 38 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 46 39  1  0
 41 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  2  0
 50 42  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1 10  51  52  53  54  55  56  57  58  59  60
M  SBL   1  1  10
M  SMT   1 (CH2)9Me
M  SBV   1  10    0.7220   -0.6539
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2 10  61  62  63  64  65  66  67  68  69  70
M  SBL   2  1  20
M  SMT   2 (CH2)9Me
M  SBV   2  20   -0.6790    0.7399
M  END
>  <MOL_ID>
molbank-2018-M987-s002

>  <DOI>
10.3390/M987

$$$$

File : molbank-2018-M986-s002.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 41 46 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 0.709900 -0.970193 0.000000 0
M  V30 2 N 1.406364 -0.530811 0.000000 0
M  V30 3 C -0.018848 -0.586730 0.000000 0
M  V30 4 C -0.715312 -1.026112 0.000000 0
M  V30 5 N -1.444060 -0.642648 0.000000 0
M  V30 6 O 0.364615 0.142019 0.000000 0
M  V30 7 H -0.458230 0.109734 0.000000 0
M  V30 8 C 2.826695 -0.400379 0.000000 0
M  V30 9 C 2.751390 0.419650 0.000000 0
M  V30 10 C 3.423904 0.894880 0.000000 0
M  V30 11 C 4.171722 0.550082 0.000000 0
M  V30 12 C 4.247027 -0.269947 0.000000 0
M  V30 13 C 3.574514 -0.745177 0.000000 0
M  V30 14 C 2.154182 -0.875609 0.000000 0
M  V30 15 H 2.229486 -1.695638 0.000000 0
M  V30 16 C 5.050192 -0.451731 0.000000 0
M  V30 17 C 5.471270 0.255950 0.000000 0
M  V30 18 N 4.928345 0.875104 0.000000 0
M  V30 19 C 5.452522 -1.170235 0.000000 0
M  V30 20 C 6.275930 -1.181059 0.000000 0
M  V30 21 C 6.697008 -0.473379 0.000000 0
M  V30 22 C 6.294678 0.245126 0.000000 0
M  V30 23 C 5.110129 1.678268 0.000000 0
M  V30 24 C 5.896582 1.922421 0.000000 0
M  V30 25 C -2.869272 -0.698567 0.000000 0
M  V30 26 C -2.901556 0.124280 0.000000 0
M  V30 27 C -3.630304 0.507743 0.000000 0
M  V30 28 C -4.326768 0.068361 0.000000 0
M  V30 29 C -4.294483 -0.754485 0.000000 0
M  V30 30 C -3.565735 -1.137949 0.000000 0
M  V30 31 C -2.140523 -1.082030 0.000000 0
M  V30 32 C -5.067080 -1.039464 0.000000 0
M  V30 33 C -5.576855 -0.392744 0.000000 0
M  V30 34 N -5.119318 0.291930 0.000000 0
M  V30 35 C -5.372268 -1.804303 0.000000 0
M  V30 36 C -6.187232 -1.922421 0.000000 0
M  V30 37 C -6.697008 -1.275701 0.000000 0
M  V30 38 C -6.391820 -0.510862 0.000000 0
M  V30 39 C -5.363471 1.078383 0.000000 0
M  V30 40 C -6.166635 1.260166 0.000000 0
M  V30 41 H -2.108239 -1.904877 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 3 4
M  V30 4 1 4 5
M  V30 5 1 3 6
M  V30 6 1 3 7
M  V30 7 2 8 9
M  V30 8 1 9 10
M  V30 9 2 10 11
M  V30 10 1 11 12
M  V30 11 2 12 13
M  V30 12 1 13 8
M  V30 13 1 8 14
M  V30 14 1 14 15
M  V30 15 1 12 16
M  V30 16 2 16 17
M  V30 17 1 17 18
M  V30 18 1 18 11
M  V30 19 1 16 19
M  V30 20 2 19 20
M  V30 21 1 20 21
M  V30 22 2 21 22
M  V30 23 1 22 17
M  V30 24 1 18 23
M  V30 25 1 23 24
M  V30 26 2 2 14
M  V30 27 2 25 26
M  V30 28 1 26 27
M  V30 29 2 27 28
M  V30 30 1 28 29
M  V30 31 2 29 30
M  V30 32 1 30 25
M  V30 33 1 25 31
M  V30 34 1 29 32
M  V30 35 2 32 33
M  V30 36 1 33 34
M  V30 37 1 34 28
M  V30 38 1 32 35
M  V30 39 2 35 36
M  V30 40 1 36 37
M  V30 41 2 37 38
M  V30 42 1 38 33
M  V30 43 1 34 39
M  V30 44 1 39 40
M  V30 45 2 31 5
M  V30 46 1 31 41
M  V30 END BOND
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2018-M986-s002

>  <DOI>
10.3390/M986

$$$$

File : molbank-2018-M985-s006.mol

 39 43  0  0  1  0  0  0  0  0999 V2000
   -3.0005   -1.9033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0005   -2.7311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2836   -3.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5666   -2.7311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5666   -1.9033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2836   -1.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7793   -2.9870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2926   -2.3172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7793   -1.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0305   -1.4753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2863   -0.6880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2676   -0.0727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0774   -0.2449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3332   -1.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1430   -1.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2423    1.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0464    1.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3005    2.4493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7504    3.0603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0538    2.8894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3078    2.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0044    3.8422    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.8086    4.0131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4543    4.4532    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.0118    0.7146    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7937    0.9687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7701    0.4606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5352   -2.3172    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9463   -3.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5352   -3.7412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9463   -4.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7684   -4.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1795   -3.7412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7684   -3.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0961   -0.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3502    0.2661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6462   -1.1268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0005   -1.5668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4504   -0.9559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 25 26  2  0
 25 27  2  0
 22 23  2  0
 22 24  1  0
 20 21  2  0
 19 20  1  0
 19 22  1  0
 18 19  2  0
 17 18  1  0
 16 17  2  0
 16 21  1  0
 16 25  1  0
 12 25  1  0
 33 34  2  0
 32 33  1  0
 31 32  2  0
 30 31  1  0
 29 30  2  0
 29 34  1  0
 28 29  1  0
  8 28  1  0
 38 39  1  0
 37 39  1  0
 35 36  2  0
 35 37  1  0
 11 35  1  6
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 14 15  2  0
M  CHG  2  22   1  24  -1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1 12  16  17  18  19  20  21  22  23  24  25  26  27
M  SBL   1  1  13
M  SMT   1 Ns
M  SBV   1  13   -0.2558   -0.7874
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  7  28  29  30  31  32  33  34
M  SBL   2  1  21
M  SMT   2 SPh
M  SBV   2  21   -0.8279    0.0000
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  5  35  36  37  38  39
M  SBL   3  1  26
M  SMT   3 COOEt
M  SBV   3  26   -0.8098   -0.1721
M  END
>  <MOL_ID>
molbank-2018-M985-s006

>  <DOI>
10.3390/M985

$$$$

File : molbank-2018-M985-s005.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 43 3 0 1
M  V30 BEGIN ATOM
M  V30 1 C -3.000534 -1.903270 0.000000 0
M  V30 2 C -3.000534 -2.731143 0.000000 0
M  V30 3 C -2.283574 -3.145080 0.000000 0
M  V30 4 C -1.566615 -2.731143 0.000000 0
M  V30 5 C -1.566615 -1.903270 0.000000 0
M  V30 6 C -2.283574 -1.489333 0.000000 0
M  V30 7 N -0.779261 -2.986970 0.000000 0
M  V30 8 C -0.292649 -2.317206 0.000000 0
M  V30 9 C -0.779261 -1.647443 0.000000 0
M  V30 10 C 0.030521 -1.475318 0.000000 0
M  V30 11 C 0.286348 -0.687963 0.000000 0
M  V30 12 N -0.267607 -0.072734 0.000000 0
M  V30 13 C -1.077391 -0.244858 0.000000 0
M  V30 14 C -1.333216 -1.032212 0.000000 0
M  V30 15 C -2.143000 -1.204338 0.000000 0
M  V30 16 C 0.242274 1.496519 0.000000 0
M  V30 17 C 1.046443 1.667451 0.000000 0
M  V30 18 C 1.300498 2.449349 0.000000 0
M  V30 19 C 0.750381 3.060314 0.000000 0
M  V30 20 C -0.053789 2.889383 0.000000 0
M  V30 21 C -0.307843 2.107485 0.000000 0
M  V30 22 N 1.004434 3.842212 0.000000 0 CHG=1
M  V30 23 O 1.808605 4.013144 0.000000 0
M  V30 24 O 0.454318 4.453178 0.000000 0 CHG=-1
M  V30 25 S -0.011781 0.714622 0.000000 0
M  V30 26 O -0.793678 0.968676 0.000000 0
M  V30 27 O 0.770118 0.460568 0.000000 0
M  V30 28 S 0.535224 -2.317206 0.000000 0
M  V30 29 C 0.946292 -3.029197 0.000000 0
M  V30 30 C 0.535224 -3.741187 0.000000 0
M  V30 31 C 0.946292 -4.453178 0.000000 0
M  V30 32 C 1.768428 -4.453178 0.000000 0
M  V30 33 C 2.179495 -3.741187 0.000000 0
M  V30 34 C 1.768428 -3.029197 0.000000 0
M  V30 35 C 1.096130 -0.515838 0.000000 0
M  V30 36 O 1.350184 0.266059 0.000000 0
M  V30 37 O 1.646247 -1.126804 0.000000 0
M  V30 38 C 3.000534 -1.566836 0.000000 0
M  V30 39 C 2.450417 -0.955871 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 25 26
M  V30 2 2 25 27
M  V30 3 2 22 23
M  V30 4 1 22 24
M  V30 5 2 20 21
M  V30 6 1 19 20
M  V30 7 1 19 22
M  V30 8 2 18 19
M  V30 9 1 17 18
M  V30 10 2 16 17
M  V30 11 1 16 21
M  V30 12 1 16 25
M  V30 13 1 12 25
M  V30 14 2 33 34
M  V30 15 1 32 33
M  V30 16 2 31 32
M  V30 17 1 30 31
M  V30 18 2 29 30
M  V30 19 1 29 34
M  V30 20 1 28 29
M  V30 21 1 8 28
M  V30 22 1 38 39
M  V30 23 1 37 39
M  V30 24 2 35 36
M  V30 25 1 35 37
M  V30 26 1 11 35 CFG=3
M  V30 27 2 1 2
M  V30 28 1 2 3
M  V30 29 2 3 4
M  V30 30 1 4 5
M  V30 31 2 5 6
M  V30 32 1 6 1
M  V30 33 1 4 7
M  V30 34 2 7 8
M  V30 35 1 8 9
M  V30 36 1 9 5
M  V30 37 1 9 10
M  V30 38 1 10 11
M  V30 39 1 11 12
M  V30 40 1 12 13
M  V30 41 1 13 14
M  V30 42 1 14 9
M  V30 43 2 14 15
M  V30 END BOND
M  V30 BEGIN SGROUP
M  V30 1 SUP 1 ATOMS=(12 16 17 18 19 20 21 22 23 24 25 26 27) XBONDS=(1 13) -
M  V30 LABEL=Ns CSTATE=(4 13 -0.255826 -0.787356 0)
M  V30 2 SUP 2 ATOMS=(7 28 29 30 31 32 33 34) XBONDS=(1 21) LABEL=SPh -
M  V30 CSTATE=(4 21 -0.827873 0.000000 0)
M  V30 3 SUP 3 ATOMS=(5 35 36 37 38 39) XBONDS=(1 26) LABEL=COOEt CSTATE=(4 -
M  V30 26 -0.809782 -0.172125 0)
M  V30 END SGROUP
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 11)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2018-M985-s005

>  <DOI>
10.3390/M985

$$$$

File : molbank-2018-M985-s004.mol

 34 38  0  0  0  0  0  0  0  0999 V2000
   -2.5839   -1.8994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5839   -2.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8694   -3.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1549   -2.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1549   -1.8994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8694   -1.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3703   -2.9794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1146   -2.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3703   -1.6445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4367   -1.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6916   -0.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1396   -0.0753    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674   -0.2468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9223   -1.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7293   -1.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6486    1.4913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4527    1.6622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7068    2.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1567    3.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3525    2.8841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0984    2.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4107    3.8370    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.2149    4.0079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8606    4.4479    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.3945    0.7094    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3874    0.9634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1764    0.4553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9396   -2.3119    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3507   -3.0239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9396   -3.7359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3507   -4.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1728   -4.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5839   -3.7359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1728   -3.0239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 25 26  2  0
 25 27  2  0
 22 23  2  0
 22 24  1  0
 20 21  2  0
 19 20  1  0
 19 22  1  0
 18 19  2  0
 17 18  1  0
 16 17  2  0
 16 21  1  0
 16 25  1  0
 12 25  1  0
 33 34  2  0
 32 33  1  0
 31 32  2  0
 30 31  1  0
 29 30  2  0
 29 34  1  0
 28 29  1  0
  8 28  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 14 15  2  0
M  CHG  2  22   1  24  -1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1 12  16  17  18  19  20  21  22  23  24  25  26  27
M  SBL   1  1  13
M  SMT   1 Ns
M  SBV   1  13   -0.2549   -0.7846
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  7  28  29  30  31  32  33  34
M  SBL   2  1  21
M  SMT   2 SPh
M  SBV   2  21   -0.8250    0.0000
M  END
>  <MOL_ID>
molbank-2018-M985-s004

>  <DOI>
10.3390/M985

$$$$

File : molbank-2018-M985-s003.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 38 2 0 0
M  V30 BEGIN ATOM
M  V30 1 C -2.583878 -1.899444 0.000000 0
M  V30 2 C -2.583878 -2.724444 0.000000 0
M  V30 3 C -1.869407 -3.136944 0.000000 0
M  V30 4 C -1.154937 -2.724444 0.000000 0
M  V30 5 C -1.154937 -1.899444 0.000000 0
M  V30 6 C -1.869407 -1.486944 0.000000 0
M  V30 7 N -0.370315 -2.979382 0.000000 0
M  V30 8 C 0.114608 -2.311944 0.000000 0
M  V30 9 C -0.370315 -1.644505 0.000000 0
M  V30 10 C 0.436656 -1.472978 0.000000 0
M  V30 11 C 0.691595 -0.688356 0.000000 0
M  V30 12 N 0.139562 -0.075262 0.000000 0
M  V30 13 C -0.667410 -0.246789 0.000000 0
M  V30 14 C -0.922348 -1.031410 0.000000 0
M  V30 15 C -1.729321 -1.202938 0.000000 0
M  V30 16 C 0.648555 1.491258 0.000000 0
M  V30 17 C 1.452724 1.662190 0.000000 0
M  V30 18 C 1.706779 2.444087 0.000000 0
M  V30 19 C 1.156662 3.055053 0.000000 0
M  V30 20 C 0.352492 2.884121 0.000000 0
M  V30 21 C 0.098438 2.102224 0.000000 0
M  V30 22 N 1.410715 3.836950 0.000000 0 CHG=1
M  V30 23 O 2.214886 4.007882 0.000000 0
M  V30 24 O 0.860599 4.447916 0.000000 0 CHG=-1
M  V30 25 S 0.394501 0.709361 0.000000 0
M  V30 26 O -0.387397 0.963414 0.000000 0
M  V30 27 O 1.176399 0.455306 0.000000 0
M  V30 28 S 0.939607 -2.311944 0.000000 0
M  V30 29 C 1.350675 -3.023935 0.000000 0
M  V30 30 C 0.939607 -3.735925 0.000000 0
M  V30 31 C 1.350675 -4.447915 0.000000 0
M  V30 32 C 2.172810 -4.447916 0.000000 0
M  V30 33 C 2.583878 -3.735926 0.000000 0
M  V30 34 C 2.172811 -3.023935 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 25 26
M  V30 2 2 25 27
M  V30 3 2 22 23
M  V30 4 1 22 24
M  V30 5 2 20 21
M  V30 6 1 19 20
M  V30 7 1 19 22
M  V30 8 2 18 19
M  V30 9 1 17 18
M  V30 10 2 16 17
M  V30 11 1 16 21
M  V30 12 1 16 25
M  V30 13 1 12 25
M  V30 14 2 33 34
M  V30 15 1 32 33
M  V30 16 2 31 32
M  V30 17 1 30 31
M  V30 18 2 29 30
M  V30 19 1 29 34
M  V30 20 1 28 29
M  V30 21 1 8 28
M  V30 22 2 1 2
M  V30 23 1 2 3
M  V30 24 2 3 4
M  V30 25 1 4 5
M  V30 26 2 5 6
M  V30 27 1 6 1
M  V30 28 1 4 7
M  V30 29 2 7 8
M  V30 30 1 8 9
M  V30 31 1 9 5
M  V30 32 1 9 10
M  V30 33 1 10 11
M  V30 34 1 11 12
M  V30 35 1 12 13
M  V30 36 1 13 14
M  V30 37 1 14 9
M  V30 38 2 14 15
M  V30 END BOND
M  V30 BEGIN SGROUP
M  V30 1 SUP 1 ATOMS=(12 16 17 18 19 20 21 22 23 24 25 26 27) XBONDS=(1 13) -
M  V30 LABEL=Ns CSTATE=(4 13 -0.254939 -0.784622 0)
M  V30 2 SUP 2 ATOMS=(7 28 29 30 31 32 33 34) XBONDS=(1 21) LABEL=SPh -
M  V30 CSTATE=(4 21 -0.824999 0.000000 0)
M  V30 END SGROUP
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2018-M985-s003

>  <DOI>
10.3390/M985

$$$$

File : molbank-2018-M985-s002.mol

 55 59  0  0  0  0  0  0  0  0999 V2000
   -0.5639    3.0525    1.4364 S      0
    0.2180   -1.0076    5.8735 S      0
   -1.0153    2.0712    0.5158 O      0
   -1.4997    3.8495    2.1690 O      0
    2.7675   -0.3278    6.4504 N      0
    0.3659    2.2975    2.5348 N      0
    3.3153    7.7765   -1.1112 O      0
    2.9915    6.7499   -1.6423 N      0
    3.3428    6.4076   -2.7459 O      0
    1.8734    0.8449    4.5551 C      0
    1.5912    0.2852    3.1690 C      0
    0.8043    3.0215    3.7339 C      0
    0.1613    3.7123    3.9592 H      0
    1.6629    3.4430    3.5728 H      0
    0.2564   -1.9767    7.3479 C      0
    0.9175    2.0253    4.8692 C      0
    0.0359    1.6728    5.0668 H      0
    1.2361    2.4863    5.6607 H      0
    3.7580    0.5440    5.9270 C      0
    1.3614    1.3170    2.0753 C      0
    2.1948    1.7667    1.8676 H      0
    1.0438    0.8775    1.2709 H      0
    3.3243    1.2319    4.7939 C      0
    1.7859    4.6354   -1.4144 C      0
    2.1148    4.3951   -2.2507 H      0
    1.7375   -0.1919    5.6979 C      0
    0.4793    4.1576    0.5289 C      0
    0.9736    3.7731   -0.7045 C      0
    0.7604    2.9379   -1.0536 H      0
    5.0269    0.7143    6.4537 C      0
    5.3059    0.2404    7.2034 H      0
    0.7872    5.3977    1.0633 C      0
    0.4430    5.6540    1.8887 H      0
    2.0951    5.8412   -0.8702 C      0
    4.1883    2.1093    4.1625 C      0
    3.9234    2.5728    3.4005 H      0
    1.0158   -1.7414    8.4700 C      0
    1.6402   -1.0529    8.4735 H      0
    1.6115    6.2482    0.3533 C      0
    1.8367    7.0827    0.6960 H      0
    5.8662    1.6171    5.8234 C      0
    6.7144    1.7739    6.1699 H      0
    5.4647    2.2822    4.6947 C      0
    6.0573    2.8632    4.2748 H      0
   -0.0603   -3.5489    9.5998 C      0
   -0.1664   -4.0716   10.3618 H      0
    0.8514   -2.5246    9.5856 C      0
    1.3647   -2.3572   10.3431 H      0
   -0.6378   -3.0044    7.3588 C      0
   -1.1430   -3.1808    6.5979 H      0
    1.6069   -0.9685    2.8713 C      0
   -0.8054   -3.7925    8.4929 C      0
   -1.4269   -4.4844    8.4923 H      0
    1.3935   -1.2856    1.8539 H      0
    1.8371   -1.7095    3.5442 H      0
  1  3  1
  1  4  1
  1  6  1
  1 27  1
  2 15  1
  2 26  1
  5 19  1
  5 26  1
  6 12  1
  6 20  1
  7  8  1
  8  9  1
  8 34  1
 10 11  1
 10 16  1
 10 23  1
 10 26  1
 11 20  1
 11 51  1
 12 13  1
 12 14  1
 12 16  1
 15 37  1
 15 49  1
 16 17  1
 16 18  1
 19 23  1
 19 30  1
 20 21  1
 20 22  1
 23 35  1
 24 25  1
 24 28  1
 24 34  1
 27 28  1
 27 32  1
 28 29  1
 30 31  1
 30 41  1
 32 33  1
 32 39  1
 34 39  1
 35 36  1
 35 43  1
 37 38  1
 37 47  1
 39 40  1
 41 42  1
 41 43  1
 43 44  1
 45 46  1
 45 47  1
 45 52  1
 47 48  1
 49 50  1
 49 52  1
 51 54  1
 51 55  1
 52 53  1
M  END
>  <MOL_ID>
molbank-2018-M985-s002

>  <DOI>
10.3390/M985

$$$$

File : molbank-2018-M984-s001.mol

 14 14  0  0  0  0  0  0  0  0  2 V2000
   17.4804  -14.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4804  -15.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3285  -13.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3285  -16.2645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1767  -14.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1767  -15.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0249  -16.2644    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.8731  -15.5994    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.0249  -17.5944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6322  -13.6044    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.3285  -12.2745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1766  -11.6095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3285  -17.5945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4802  -18.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  8  7  1  0  0  0  0
  9  7  2  0  0  0  0
  6  7  1  0  0  0  0
  1 10  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  CHG  2   7   1   8  -1
M  END
>  <MOL_ID>
molbank-2018-M984-s001

>  <DOI>
10.3390/M984

$$$$

File : molbank-2018-M983-s002.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 31 2 0 0
M  V30 BEGIN ATOM
M  V30 1 C -2.143413 0.357576 0.000000 0
M  V30 2 C -1.428942 0.770076 0.000000 0
M  V30 3 N -0.714471 0.357576 0.000000 0
M  V30 4 C 0.000000 0.770076 0.000000 0
M  V30 5 O 0.000000 1.595076 0.000000 0
M  V30 6 N 0.714472 0.357576 0.000000 0
M  V30 7 C 1.428942 0.770076 0.000000 0
M  V30 8 C 2.143413 0.357576 0.000000 0
M  V30 9 C 2.143413 -0.467424 0.000000 0
M  V30 10 C 1.428942 -0.879924 0.000000 0
M  V30 11 C 1.428942 -1.704924 0.000000 0
M  V30 12 C 2.143413 -2.117424 0.000000 0
M  V30 13 C 2.857884 -1.704924 0.000000 0
M  V30 14 C 2.857884 -0.879924 0.000000 0
M  V30 15 O 2.143413 -2.942424 0.000000 0
M  V30 16 C -2.143413 -0.467424 0.000000 0
M  V30 17 C -2.857884 -0.879924 0.000000 0
M  V30 18 C -2.857884 -1.704924 0.000000 0
M  V30 19 C -2.143413 -2.117424 0.000000 0
M  V30 20 C -1.428942 -1.704924 0.000000 0
M  V30 21 C -1.428942 -0.879924 0.000000 0
M  V30 22 O -2.143413 -2.942424 0.000000 0
M  V30 23 C -1.642467 1.566965 0.000000 0
M  V30 24 O -2.436590 1.779749 0.000000 0
M  V30 25 O -1.061129 2.148302 0.000000 0
M  V30 26 C -1.273914 2.942424 0.000000 0
M  V30 27 C 1.642468 1.566965 0.000000 0
M  V30 28 O 1.061130 2.148302 0.000000 0
M  V30 29 O 2.436590 1.779749 0.000000 0
M  V30 30 C 2.649375 2.573871 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 25 26
M  V30 2 2 23 24
M  V30 3 1 23 25
M  V30 4 1 2 23 CFG=1
M  V30 5 1 29 30
M  V30 6 2 27 28
M  V30 7 1 27 29
M  V30 8 1 7 27 CFG=3
M  V30 9 1 1 2
M  V30 10 1 2 3
M  V30 11 1 3 4
M  V30 12 2 4 5
M  V30 13 1 4 6
M  V30 14 1 6 7
M  V30 15 1 7 8
M  V30 16 1 8 9
M  V30 17 2 9 10
M  V30 18 1 10 11
M  V30 19 2 11 12
M  V30 20 1 12 13
M  V30 21 2 13 14
M  V30 22 1 14 9
M  V30 23 1 12 15
M  V30 24 1 1 16
M  V30 25 2 16 17
M  V30 26 1 17 18
M  V30 27 2 18 19
M  V30 28 1 19 20
M  V30 29 2 20 21
M  V30 30 1 21 16
M  V30 31 1 19 22
M  V30 END BOND
M  V30 BEGIN SGROUP
M  V30 1 SUP 1 ATOMS=(4 23 24 25 26) XBONDS=(1 4) LABEL="^CO2Me" CSTATE=(4 4 -
M  V30 0.213526 -0.796889 0)
M  V30 2 SUP 2 ATOMS=(4 27 28 29 30) XBONDS=(1 8) LABEL=CO2Me CSTATE=(4 8 -
M  V30 -0.213526 -0.796889 0)
M  V30 END SGROUP
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2018-M983-s002

>  <DOI>
10.3390/M983

$$$$

File : molbank-2018-M982-s002.mol

 12 13  0  0  0  0  0  0  0  0999 V2000
   -1.3492    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3492   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6348   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0797   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0797    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6348    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8643   -0.6674    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.3492    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8643    0.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6348    1.6471    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6348   -1.6471    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1193   -1.4521    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  2  0
  4  7  2  0
  7  8  1  0
  8  9  1  0
  9  5  2  0
  6 10  1  0
  3 11  1  0
  7 12  1  0
M  CHG  2   7   1  12  -1
M  END
>  <MOL_ID>
molbank-2018-M982-s002

>  <DOI>
10.3390/M982

$$$$

File : molbank-2018-M982-s001.mol

 12 12  0  0  0  0  0  0  0  0999 V2000
   -1.4265    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4265   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7120   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0025   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0025    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7120    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7120    1.6471    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7120   -1.6471    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.8236    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.8236    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.6457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4265   -0.4125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  4 10  1  0
 10 11  2  0
 10 12  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  3  8  1  0
  5  9  1  0
M  CHG  2  10   1  12  -1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  10  11  12
M  SBL   1  1   1
M  SMT   1 NO2
M  SBV   1   1   -0.7120    0.4111
M  END
>  <MOL_ID>
molbank-2018-M982-s001

>  <DOI>
10.3390/M982

$$$$

File : molbank-2018-M981-s001.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 88 95 0 0 0
M  V30 BEGIN ATOM
M  V30 1 N 4.645301 -1.441935 0.000000 0
M  V30 2 C 3.930830 -1.854435 0.000000 0
M  V30 3 C 3.216359 -1.441935 0.000000 0
M  V30 4 C 2.501889 -1.854435 0.000000 0
M  V30 5 N 1.787418 -1.441935 0.000000 0
M  V30 6 C 1.072946 -1.854435 0.000000 0
M  V30 7 C 0.358475 -1.441935 0.000000 0
M  V30 8 C -0.355995 -1.854435 0.000000 0
M  V30 9 C -1.070466 -1.441935 0.000000 0
M  V30 10 N -1.784937 -1.854435 0.000000 0
M  V30 11 C -2.499409 -1.441935 0.000000 0
M  V30 12 C -3.213879 -1.854435 0.000000 0
M  V30 13 C -3.928350 -1.441935 0.000000 0
M  V30 14 N -4.642821 -1.854435 0.000000 0
M  V30 15 C 5.357292 -1.853003 0.000000 0
M  V30 16 C -6.069283 -1.855867 0.000000 0
M  V30 17 C -5.357292 -2.266935 0.000000 0
M  V30 18 N -8.205254 -2.266934 0.000000 0
M  V30 19 O -7.493263 -1.033731 0.000000 0
M  V30 20 C -8.917244 -1.855867 0.000000 0
M  V30 21 C -9.629234 -2.266935 0.000000 0
M  V30 22 S -10.341225 -1.855867 0.000000 0
M  V30 23 S -11.053216 -2.266935 0.000000 0
M  V30 24 C -11.765206 -1.030867 0.000000 0
M  V30 25 C -11.765206 -1.855867 0.000000 0
M  V30 26 C -12.479676 -2.268367 0.000000 0
M  V30 27 C -13.194147 -1.855867 0.000000 0
M  V30 28 C -13.194147 -1.030867 0.000000 0
M  V30 29 C -12.479676 -0.618367 0.000000 0
M  V30 30 C -13.908618 -2.268367 0.000000 0
M  V30 31 C -14.623090 -1.855867 0.000000 0
M  V30 32 C -14.623090 -1.030867 0.000000 0
M  V30 33 C -13.908618 -0.618367 0.000000 0
M  V30 34 C -15.337561 -0.618367 0.000000 0
M  V30 35 C -15.337561 0.206633 0.000000 0
M  V30 36 C -14.623090 0.619133 0.000000 0
M  V30 37 C -13.908618 0.206633 0.000000 0
M  V30 38 C -16.122182 -0.873306 0.000000 0
M  V30 39 C -16.607105 -0.205867 0.000000 0
M  V30 40 C -16.122182 0.461572 0.000000 0
M  V30 41 C -13.194147 -0.208731 0.000000 0
M  V30 42 C -15.423497 1.024265 0.000000 0
M  V30 43 C -16.376236 1.243469 0.000000 0
M  V30 44 C -15.826119 1.854435 0.000000 0
M  V30 45 C -17.180405 1.414401 0.000000 0
M  V30 46 C -17.730521 0.803436 0.000000 0
M  V30 47 C -18.534692 0.974367 0.000000 0
M  V30 48 C -19.084808 0.363402 0.000000 0
M  V30 49 C -19.881697 0.576927 0.000000 0
M  V30 50 C -18.851309 -0.424878 0.000000 0
M  V30 51 C -6.781273 -2.266934 0.000000 0
M  V30 52 C -7.493263 -1.855866 0.000000 0
M  V30 53 C 6.069282 -1.441935 0.000000 0
M  V30 54 N 8.205254 -1.853002 0.000000 0
M  V30 55 O 7.493263 -0.619799 0.000000 0
M  V30 56 C 8.917244 -1.441935 0.000000 0
M  V30 57 C 9.629234 -1.853003 0.000000 0
M  V30 58 S 10.341225 -1.441935 0.000000 0
M  V30 59 S 11.053216 -1.853003 0.000000 0
M  V30 60 C 11.765206 -0.616935 0.000000 0
M  V30 61 C 11.765206 -1.441935 0.000000 0
M  V30 62 C 12.479676 -1.854435 0.000000 0
M  V30 63 C 13.194147 -1.441935 0.000000 0
M  V30 64 C 13.194147 -0.616935 0.000000 0
M  V30 65 C 12.479676 -0.204435 0.000000 0
M  V30 66 C 13.908618 -1.854435 0.000000 0
M  V30 67 C 14.623090 -1.441935 0.000000 0
M  V30 68 C 14.623090 -0.616935 0.000000 0
M  V30 69 C 13.908618 -0.204435 0.000000 0
M  V30 70 C 15.337561 -0.204435 0.000000 0
M  V30 71 C 15.337561 0.620565 0.000000 0
M  V30 72 C 14.623090 1.033065 0.000000 0
M  V30 73 C 13.908618 0.620565 0.000000 0
M  V30 74 C 16.122182 -0.459374 0.000000 0
M  V30 75 C 16.607105 0.208065 0.000000 0
M  V30 76 C 16.122182 0.875504 0.000000 0
M  V30 77 C 13.194147 0.205201 0.000000 0
M  V30 78 C 15.423497 1.438197 0.000000 0
M  V30 79 C 16.376236 1.657401 0.000000 0
M  V30 80 C 15.826119 2.268367 0.000000 0
M  V30 81 C 17.180405 1.828333 0.000000 0
M  V30 82 C 17.730521 1.217368 0.000000 0
M  V30 83 C 18.534692 1.388299 0.000000 0
M  V30 84 C 19.084808 0.777334 0.000000 0
M  V30 85 C 19.881697 0.990859 0.000000 0
M  V30 86 C 18.851309 -0.010946 0.000000 0
M  V30 87 C 6.781273 -1.853002 0.000000 0
M  V30 88 C 7.493263 -1.441934 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 3 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 1 15
M  V30 15 1 15 53
M  V30 16 1 17 16
M  V30 17 1 14 17
M  V30 18 1 52 18
M  V30 19 2 52 19
M  V30 20 1 18 20
M  V30 21 1 20 21
M  V30 22 1 21 22
M  V30 23 1 22 23
M  V30 24 1 23 25
M  V30 25 1 24 25
M  V30 26 1 25 26
M  V30 27 1 26 27
M  V30 28 1 27 28
M  V30 29 1 28 29
M  V30 30 1 29 24
M  V30 31 2 27 30
M  V30 32 1 30 31
M  V30 33 1 31 32
M  V30 34 1 32 33
M  V30 35 1 33 28
M  V30 36 1 32 34
M  V30 37 1 34 35
M  V30 38 1 35 36
M  V30 39 1 36 37
M  V30 40 1 37 33
M  V30 41 1 34 38
M  V30 42 1 38 39
M  V30 43 1 39 40
M  V30 44 1 40 35
M  V30 45 1 28 41 CFG=1
M  V30 46 1 35 42 CFG=1
M  V30 47 1 40 43
M  V30 48 1 43 44
M  V30 49 1 43 45
M  V30 50 1 45 46
M  V30 51 1 46 47
M  V30 52 1 47 48
M  V30 53 1 48 49
M  V30 54 1 48 50
M  V30 55 1 16 51
M  V30 56 1 51 52
M  V30 57 1 88 54
M  V30 58 2 88 55
M  V30 59 1 54 56
M  V30 60 1 56 57
M  V30 61 1 57 58
M  V30 62 1 58 59
M  V30 63 1 59 61
M  V30 64 1 60 61
M  V30 65 1 61 62
M  V30 66 1 62 63
M  V30 67 1 63 64
M  V30 68 1 64 65
M  V30 69 1 65 60
M  V30 70 2 63 66
M  V30 71 1 66 67
M  V30 72 1 67 68
M  V30 73 1 68 69
M  V30 74 1 69 64
M  V30 75 1 68 70
M  V30 76 1 70 71
M  V30 77 1 71 72
M  V30 78 1 72 73
M  V30 79 1 73 69
M  V30 80 1 70 74
M  V30 81 1 74 75
M  V30 82 1 75 76
M  V30 83 1 76 71
M  V30 84 1 64 77 CFG=1
M  V30 85 1 71 78 CFG=1
M  V30 86 1 76 79
M  V30 87 1 79 80
M  V30 88 1 79 81
M  V30 89 1 81 82
M  V30 90 1 82 83
M  V30 91 1 83 84
M  V30 92 1 84 85
M  V30 93 1 84 86
M  V30 94 1 53 87
M  V30 95 1 87 88
M  V30 END BOND
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2018-M981-s001

>  <DOI>
10.3390/M981

$$$$

File : molbank-2018-M980-s007.mol

 17 18  0  0  0  0  0  0  0  0999 V2000
    0.8297    0.6815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6547    1.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6547    1.9287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8701    0.8487    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3852    1.5162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8701    2.1836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5786    0.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8327   -0.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1648   -1.1719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5022   -0.6862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2464    0.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6477   -0.5595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4996   -1.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2489   -0.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2562   -1.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1661   -2.1836    0.0000 O   0  4  0  0  0  0  0  0  0  0  0  0
    1.6547    0.6815    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  3  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  7  2  0
  8 12  1  0
  8 13  1  0
 10 14  1  0
 10 15  1  0
  9 16  1  0
 11  1  1  0
  1 17  1  0
M  RAD  1  16   2
M  END
>  <MOL_ID>
molbank-2018-M980-s007

>  <DOI>
10.3390/M980

$$$$

File : molbank-2018-M980-s006.mol

 17 18  0  0  0  0  0  0  0  0999 V2000
    0.8297    0.6815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6547    1.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6547    1.9287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8701    0.8487    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3852    1.5162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8701    2.1836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5786    0.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8327   -0.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1648   -1.1719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5022   -0.6862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2464    0.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6477   -0.5595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4996   -1.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2489   -0.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2562   -1.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1661   -2.1836    0.0000 O   0  4  0  0  0  0  0  0  0  0  0  0
    1.6547    0.6815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  3  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  7  2  0
  8 12  1  0
  8 13  1  0
 10 14  1  0
 10 15  1  0
  9 16  1  0
 11  1  1  0
  1 17  1  0
M  RAD  1  16   2
M  END
>  <MOL_ID>
molbank-2018-M980-s006

>  <DOI>
10.3390/M980

$$$$

File : molbank-2018-M980-s005.mol

 22 24  0  0  0  0  0  0  0  0999 V2000
   -3.4255   -0.2644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4255   -1.0894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7110   -1.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9966   -1.0894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9966   -0.2644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7110    0.1481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2119   -1.3443    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7270   -0.6769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2119   -0.0095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0980   -0.6769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5105    0.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3355    0.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8204   -0.6299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6050   -0.3749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6050    0.4501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8204    0.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2073   -1.1819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9919   -1.4368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4255    0.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9406    1.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1884   -0.9583    0.0000 O   0  4  0  0  0  0  0  0  0  0  0  0
    1.6069    1.5019    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 12  2  0
 13 17  1  0
 18 13  1  0
 15 19  1  0
 20 15  1  0
 14 21  1  0
 16 22  1  0
M  RAD  1  21   2
M  END
>  <MOL_ID>
molbank-2018-M980-s005

>  <DOI>
10.3390/M980

$$$$

File : molbank-2018-M980-s004.mol

 21 24  0  0  0  0  0  0  0  0999 V2000
   -2.1808    1.7759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1808    0.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4663    0.5384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7519    0.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7519    1.7759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4663    2.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0328    0.6960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5177    1.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0328    2.0308    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3683   -0.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1888   -0.1439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6737    0.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3382    1.2772    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0328   -0.8114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6459   -1.3634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3603   -0.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8452   -1.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1808   -0.8647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7519   -0.5564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5803   -1.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6459   -2.1884    0.0000 O   0  4  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 10 14  1  0
 14 15  1  0
 15 16  1  0
 16 11  1  0
 16 17  1  0
 18 16  1  0
 14 19  1  0
 20 14  1  0
 15 21  1  0
M  RAD  1  21   2
M  END
>  <MOL_ID>
molbank-2018-M980-s004

>  <DOI>
10.3390/M980

$$$$

File : molbank-2018-M980-s003.mol

 21 23  0  0  0  0  0  0  0  0999 V2000
   -2.4120    1.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4120    0.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6975    0.5188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9831    0.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9831    1.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6975    2.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1985    0.6764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2865    1.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1985    2.0112    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2140   -0.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1215   -0.7918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4916   -1.3438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2061   -0.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0345   -0.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9184   -0.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7049   -1.3751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9205   -0.5188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9205   -1.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4916   -2.1688    0.0000 O   0  4  0  0  0  0  0  0  0  0  0  0
    1.6179    0.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4120    0.2462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  2  0
 11 15  1  0
 11 16  1  0
 13 17  1  0
 13 18  1  0
 12 19  1  0
 20 21  2  0
 14 20  1  0
M  RAD  1  19   2
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  20  21
M  SBL   1  1  23
M  SMT   1 CHO
M  SBV   1  23   -0.5834   -0.5833
M  END
>  <MOL_ID>
molbank-2018-M980-s003

>  <DOI>
10.3390/M980

$$$$

File : molbank-2018-M980-s002.mol

 33 34  0  0  0  0  0  0  0  0999 V2000
   -2.1172    3.3653   -0.0823 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8456    3.8538   -0.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0716    2.8299   -0.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6684    1.6907   -0.0847 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9796    2.0625    0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2202    0.5078   -0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8332    0.0416    0.9017 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1271   -1.3491    0.5086 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1077   -1.7397   -0.4831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6282   -0.4939   -0.8125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0805    0.9054    0.7695 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3784    0.1324    2.3524 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7710   -2.3097   -1.7299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8227   -2.8162    0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1114   -2.0987    0.9571 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.5781   -0.3897   -1.7675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1236    0.6701   -1.9637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5937    4.9193   -0.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1636    2.9097   -0.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8150    1.3591    0.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3208    1.3642    1.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8972    1.7089    0.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9348    0.2747    0.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5352   -0.4872    2.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1876   -0.2423    3.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1506    1.1924    2.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4027   -3.3451   -1.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8746   -2.3285   -1.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5207   -1.6725   -2.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3309   -2.4405    0.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5858   -3.0691   -0.7098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2315   -3.7254    0.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8580   -1.2803   -2.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  5  1  2  0
  2  3  2  0
  2 18  1  0
  3  4  1  0
  3 19  1  0
  4  5  1  0
  4  6  1  0
  5 20  1  0
  6  7  1  0
 10  6  2  0
  8  7  1  0
  7 11  1  0
 12  7  1  0
  8  9  1  0
  8 15  1  0
  9 10  1  0
  9 13  1  0
 14  9  1  0
 10 16  1  0
 11 21  1  0
 11 22  1  0
 11 23  1  0
 12 24  1  0
 12 25  1  0
 12 26  1  0
 13 27  1  0
 13 28  1  0
 13 29  1  0
 14 30  1  0
 14 31  1  0
 14 32  1  0
 16 17  2  0
 16 33  1  0
M  END
>  <MOL_ID>
molbank-2018-M980-s002

>  <DOI>
10.3390/M980

$$$$

File : molbank-2018-M979-s002.mol

 26 29  0  0  0  0  0  0  0  0999 V2000
   -2.2295    2.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2295    1.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5150    1.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8006    1.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8006    2.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5150    2.9131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0159    1.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4690    2.0881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0159    2.7556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9440    2.9131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9440    1.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2940    2.0881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7065    1.3737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5315    1.3737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9440    2.0881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5315    2.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7065    2.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2940    0.6592    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7065   -0.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2940   -0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4690   -0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0565   -1.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4690   -2.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2940   -2.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7065   -1.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0565   -2.9131    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  1 10  1  0
  2 11  1  0
  8 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 13 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 23 26  1  0
M  END
>  <MOL_ID>
molbank-2018-M979-s002

>  <DOI>
10.3390/M979

$$$$

File : molbank-2018-M978-s002.mol

 26 29  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2195    0.5429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3057   -0.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5520   -0.6131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2195   -0.5429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3057    0.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5520    0.6131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0202   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0202    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0485   -0.7969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7346    0.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4491    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4491    1.5150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7346    1.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0202    1.5150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7346   -0.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4491   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4491   -1.5150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7346   -1.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0202   -1.5150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3057    1.9275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3057   -1.9275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1636    0.2775    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.1636   -0.2775    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  1  1  0
  1  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  1  1  0
  4 10  1  0
  8 11  1  0
  1 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 11  1  0
 10 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 10  1  0
 17 23  1  0
 22 24  1  0
 14 25  1  0
 19 26  1  0
M  END
>  <MOL_ID>
molbank-2018-M978-s002

>  <DOI>
10.3390/M978

$$$$

File : molbank-2018-M976-s002.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 22 1 0 0
M  V30 BEGIN ATOM
M  V30 1 C -1.589868 1.872272 0.000000 0
M  V30 2 C -1.589868 1.047272 0.000000 0
M  V30 3 C -0.875398 0.634772 0.000000 0
M  V30 4 C -0.160927 1.047272 0.000000 0
M  V30 5 C -0.160927 1.872272 0.000000 0
M  V30 6 C -0.875398 2.284772 0.000000 0
M  V30 7 C 1.177368 1.562897 0.000000 0
M  V30 8 S 0.692445 2.230337 0.000000 0
M  V30 9 O 2.002368 1.562897 0.000000 0
M  V30 10 B -0.875398 -0.190228 0.000000 0
M  V30 11 O -1.542837 -0.675151 0.000000 0
M  V30 12 C -1.287898 -1.459772 0.000000 0
M  V30 13 C -0.462898 -1.459772 0.000000 0
M  V30 14 O -0.207959 -0.675151 0.000000 0
M  V30 15 C -2.002368 -1.872272 0.000000 0
M  V30 16 C -1.287898 -2.284772 0.000000 0
M  V30 17 C -0.462898 -2.284772 0.000000 0
M  V30 18 C 0.251574 -1.872272 0.000000 0
M  V30 19 N 0.622296 0.737897 0.000000 0
M  V30 20 C 1.334286 1.148965 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 19 20
M  V30 2 1 4 19
M  V30 3 1 7 19
M  V30 4 2 1 2
M  V30 5 1 2 3
M  V30 6 2 3 4
M  V30 7 1 4 5
M  V30 8 2 5 6
M  V30 9 1 6 1
M  V30 10 1 7 8
M  V30 11 1 8 5
M  V30 12 2 7 9
M  V30 13 1 3 10
M  V30 14 1 10 11
M  V30 15 1 11 12
M  V30 16 1 12 13
M  V30 17 1 13 14
M  V30 18 1 14 10
M  V30 19 1 12 15
M  V30 20 1 12 16
M  V30 21 1 13 17
M  V30 22 1 13 18
M  V30 END BOND
M  V30 BEGIN SGROUP
M  V30 1 SUP 1 ATOMS=(2 19 20) XBONDS=(2 2 3) LABEL=NMe CSTATE=(4 2 -0.783222 -
M  V30 0.309375 0) CSTATE=(4 3 0.555073 0.825000 0)
M  V30 END SGROUP
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2018-M976-s002

>  <DOI>
10.3390/M976

$$$$

File : molbank-2018-M977-s002.mol

  7  7  0  0  0  0  0  0  0  0999 V2000
   -0.1352   -0.3011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6898   -0.3011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9448    0.4836    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2773    0.9685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3901    0.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1747   -0.9685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1747    0.7385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  7  1  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  2  6  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  1   7
M  SBL   1  1   1
M  SMT   1 ^Me
M  SBV   1   1    0.7846   -0.2549
M  END
>  <MOL_ID>
molbank-2018-M977-s002

>  <DOI>
10.3390/M977

$$$$

File : molbank-2018-M975-s002.mol

 65 65  0  0  0  0  0  0  0  0  5 V2000
    2.1045  -18.6370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1045  -20.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8391  -21.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5738  -20.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5738  -18.6370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8391  -17.6355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3084  -17.6355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3084  -21.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8391  -23.6446    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.3329  -19.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5457  -18.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5457  -19.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9677  -20.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3897  -19.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3897  -18.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9677  -17.4092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8117  -17.4092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2337  -18.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6557  -17.4092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2337  -19.8722    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.9677  -22.3352    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   15.8117  -20.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0887  -16.6880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0887  -18.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3615  -18.8925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6343  -18.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6343  -16.6880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3615  -15.9531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9071  -15.9531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.1800  -16.6880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3336  -18.1496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.7712  -18.4552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.5060  -17.1824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5226  -16.0902    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   36.3690  -19.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5051  -20.9869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1029  -22.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.5645  -22.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.4284  -21.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8306  -19.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3615  -20.3623    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   38.1623  -23.8258    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   32.9071  -18.8925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8657  -15.9800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8657  -17.6023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2706  -18.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6755  -17.6023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6755  -15.9800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2706  -15.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0804  -15.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0804  -13.5466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.4853  -15.9800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8903  -15.1689    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   21.4607  -18.4134    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.9662   -6.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9662   -8.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3795   -8.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7928   -8.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7928   -6.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3795   -5.5806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2062   -5.5806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2062   -3.9487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.6195   -6.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5528   -8.8446    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   28.8163  -10.4507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  3  9  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 30  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 35  1  0  0  0  0
 25 41  1  0  0  0  0
 38 42  1  0  0  0  0
 26 43  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 44  1  0  0  0  0
 48 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 45 54  1  0  0  0  0
 55 56  2  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 58 59  1  0  0  0  0
 59 60  2  0  0  0  0
 60 55  1  0  0  0  0
 59 61  1  0  0  0  0
 61 62  2  0  0  0  0
 61 63  1  0  0  0  0
 56 64  1  0  0  0  0
A   10
NH4NCS
A   65
Br2
M  END
>  <MOL_ID>
molbank-2018-M975-s002

>  <DOI>
10.3390/M975

$$$$

File : molbank-2018-M974-s002.mol

 36 36  0  0  0  0  0  0  0  0  2 V2000
   17.5914  -10.3049    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.9649   -9.1317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2180  -11.4781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7646   -9.6784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4183  -10.9314    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   15.2891  -10.2286    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.5863  -11.3578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9919   -9.0995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1599   -9.5259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2039   -8.1966    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.8938  -10.3812    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.9867  -10.1524    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.8087   -8.3491    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.0308   -8.8231    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.9378   -9.0519    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.1504   -6.8389    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   17.2027   -7.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5987   -5.5867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3014   -6.9027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9283   -5.6262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8738   -7.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5535   -7.3511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9123   -6.2934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6357   -6.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5679   -6.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8201   -6.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3302   -5.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8345   -6.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3446   -4.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5967   -4.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6111   -3.9102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8632   -4.3586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8776   -3.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1297   -3.9467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1441   -3.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6742   -5.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  1  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  2  0  0  0  0
  9  6  1  0  0  0  0
  5  6  1  0  0  0  0
  9 10  1  0  0  0  0
  4 11  1  0  0  0  0
  9 12  1  0  0  0  0
  4 13  1  0  0  0  0
  9 14  1  0  0  0  0
  4 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  2  0  0  0  0
 20 19  1  0  0  0  0
 16 21  1  0  0  0  0
 19 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 25  2  0  0  0  0
 28 26  2  0  0  0  0
 29 27  1  0  0  0  0
 30 28  1  0  0  0  0
 30 29  2  0  0  0  0
 22 25  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 24 36  2  0  0  0  0
M  CHG  2   5  -1  16   1
M  END
>  <MOL_ID>
molbank-2018-M974-s002

>  <DOI>
10.3390/M974

$$$$

File : molbank-2018-M974-s001.mol

 38 40  0  0  0  0  0  0  0  0  2 V2000
   19.2419  -10.6094    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.6154   -9.4362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8685  -11.7826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4151   -9.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0688  -11.2359    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   16.9396  -10.5331    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.2368  -11.6623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6424   -9.4040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8104   -9.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8544   -8.5011    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.5443  -10.6857    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.6372  -10.4569    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.4592   -8.6536    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.6813   -9.1276    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.5883   -9.3564    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.8009   -7.1434    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   18.8532   -7.9567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2492   -5.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9519   -7.2072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5788   -5.9307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5243   -7.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2040   -7.6556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5628   -6.5979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2862   -6.9713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2184   -6.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4706   -7.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9807   -5.4868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4850   -6.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9951   -4.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2472   -5.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2616   -4.2147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.5137   -4.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5281   -3.8029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7802   -4.2512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7946   -3.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0324   -4.6995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3247   -6.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0097   -7.3446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  1  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  2  0  0  0  0
  9  6  1  0  0  0  0
  5  6  1  0  0  0  0
  9 10  1  0  0  0  0
  4 11  1  0  0  0  0
  9 12  1  0  0  0  0
  4 13  1  0  0  0  0
  9 14  1  0  0  0  0
  4 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  2  0  0  0  0
 20 19  1  0  0  0  0
 16 21  1  0  0  0  0
 19 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 25  2  0  0  0  0
 28 26  2  0  0  0  0
 29 27  1  0  0  0  0
 30 28  1  0  0  0  0
 30 29  2  0  0  0  0
 22 25  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 36 35  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 38 37  1  0  0  0  0
 24 37  1  0  0  0  0
 24 38  1  0  0  0  0
M  CHG  2   5  -1  16   1
M  END
>  <MOL_ID>
molbank-2018-M974-s001

>  <DOI>
10.3390/M974

$$$$

File : molbank-2018-M973-s002.mol

 43 46  0  0  0  0  0  0  0  0999 V2000
   -1.8269    0.6583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0404   -0.1386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3485   -0.5879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7073   -0.0687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0030    0.6583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0701   -0.1762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5519    0.4434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2562    1.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5212    1.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4102    1.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2071    1.0282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4206    0.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8373   -0.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5043    1.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0853    2.5647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3292    1.8615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7362   -0.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6867   -1.5378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3751   -1.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1131   -1.6236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1626   -0.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4742   -0.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8015   -2.0782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4811   -2.4666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2175   -2.0948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4348   -3.2903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1713   -2.9185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9006   -0.4312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5237    0.4781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3256   -2.8159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0512   -1.9066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0508   -1.1490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2175    0.0178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7905    1.6115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1967    2.0386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4082    2.0951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1725    1.7843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3840   -0.8888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7352    2.5796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5602    2.5871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3163    3.2903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2272    3.2419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0812    1.1704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  1 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  2  1  0
  8 14  1  0
 14 15  2  0
 14 16  1  0
  6 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 21 28  1  0
 22 29  1  0
 19 30  1  0
 18 31  1  0
 13 32  1  0
 12 33  1  0
 11 34  1  0
 10 35  1  0
  9 36  1  0
 37  9  1  0
  6 38  1  0
 16 39  1  0
 39 40  1  0
 39 41  1  0
 39 42  1  0
  8 43  1  0
M  END
>  <MOL_ID>
molbank-2018-M973-s002

>  <DOI>
10.3390/M973

$$$$

File : molbank-2017-M971-s001.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C -0.713154 -0.823479 0.000000 0
M  V30 2 N -1.426308 -0.411739 0.000000 0
M  V30 3 C -0.000000 -0.411739 0.000000 0
M  V30 4 C 0.713154 -0.823479 0.000000 0
M  V30 5 N 1.426307 -0.411739 0.000000 0
M  V30 6 C 2.852615 -0.411739 0.000000 0
M  V30 7 C 2.852615 0.411739 0.000000 0
M  V30 8 C 3.565769 0.823479 0.000000 0
M  V30 9 C 4.278923 0.411739 0.000000 0
M  V30 10 C 4.278923 -0.411739 0.000000 0
M  V30 11 C 3.565769 -0.823479 0.000000 0
M  V30 12 C 2.139461 -0.823479 0.000000 0
M  V30 13 Br 4.992076 -0.823479 0.000000 0
M  V30 14 C -2.139462 -0.823479 0.000000 0
M  V30 15 C -2.852615 -0.411739 0.000000 0
M  V30 16 C -3.565769 -0.823479 0.000000 0
M  V30 17 C -4.278923 -0.411739 0.000000 0
M  V30 18 C -4.278923 0.411739 0.000000 0
M  V30 19 C -3.565769 0.823479 0.000000 0
M  V30 20 C -2.852615 0.411739 0.000000 0
M  V30 21 O 0.411739 0.301414 0.000000 0
M  V30 22 H -0.411740 0.301414 0.000000 0
M  V30 23 Br -4.992076 -0.823479 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 3 4
M  V30 4 1 4 5
M  V30 5 2 6 7
M  V30 6 1 7 8
M  V30 7 2 8 9
M  V30 8 1 9 10
M  V30 9 2 10 11
M  V30 10 1 11 6
M  V30 11 1 6 12
M  V30 12 1 10 13
M  V30 13 2 12 5
M  V30 14 2 2 14
M  V30 15 1 14 15
M  V30 16 2 15 16
M  V30 17 1 16 17
M  V30 18 2 17 18
M  V30 19 1 18 19
M  V30 20 2 19 20
M  V30 21 1 20 15
M  V30 22 1 3 21
M  V30 23 1 3 22
M  V30 24 1 17 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2017-M971-s001

>  <DOI>
10.3390/M971

$$$$

File : molbank-2017-M970-s002.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 N -1.096140 -0.206251 0.000000 0
M  V30 2 C -1.096140 -1.031251 0.000000 0
M  V30 3 N -0.381669 -1.443751 0.000000 0
M  V30 4 C 0.332801 -1.031251 0.000000 0
M  V30 5 N 0.332801 -0.206251 0.000000 0
M  V30 6 C -0.381669 0.206249 0.000000 0
M  V30 7 N -1.880762 0.048688 0.000000 0
M  V30 8 C -2.365685 -0.618751 0.000000 0
M  V30 9 C -1.880762 -1.286189 0.000000 0
M  V30 10 O -3.190685 -0.618751 0.000000 0
M  V30 11 C 1.047272 -1.443751 0.000000 0
M  V30 12 S -0.381669 1.031249 0.000000 0
M  V30 13 C 0.332801 1.443749 0.000000 0
M  V30 14 C 1.047272 1.031249 0.000000 0
M  V30 15 C 1.761744 1.443749 0.000000 0
M  V30 16 C 1.047272 -2.268750 0.000000 0
M  V30 17 C 1.761744 -2.681250 0.000000 0
M  V30 18 C 2.476214 -2.268750 0.000000 0
M  V30 19 C 2.476214 -1.443751 0.000000 0
M  V30 20 C 1.761744 -1.031251 0.000000 0
M  V30 21 C 2.476214 1.031249 0.000000 0
M  V30 22 C 3.190685 1.443749 0.000000 0
M  V30 23 C 3.190685 2.268749 0.000000 0
M  V30 24 C 2.476214 2.681250 0.000000 0
M  V30 25 C 1.761744 2.268749 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 2 3 4
M  V30 4 1 4 5
M  V30 5 2 5 6
M  V30 6 1 6 1
M  V30 7 1 1 7
M  V30 8 1 7 8
M  V30 9 1 8 9
M  V30 10 2 9 2
M  V30 11 2 8 10
M  V30 12 1 4 11
M  V30 13 1 6 12
M  V30 14 1 12 13
M  V30 15 1 13 14
M  V30 16 1 14 15
M  V30 17 2 11 16
M  V30 18 1 16 17
M  V30 19 2 17 18
M  V30 20 1 18 19
M  V30 21 2 19 20
M  V30 22 1 20 11
M  V30 23 2 15 21
M  V30 24 1 21 22
M  V30 25 2 22 23
M  V30 26 1 23 24
M  V30 27 2 24 25
M  V30 28 1 25 15
M  V30 END BOND
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2017-M970-s002

>  <DOI>
10.3390/M970

$$$$

File : molbank-2017-M970-s001.mol

 25 28  0  0  0  0  0  0  0  0999 V2000
   -1.0961   -0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0961   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3817   -1.4438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3328   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3328   -0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3817    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8808    0.0487    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3657   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8808   -1.2862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1907   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0473   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3817    1.0312    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3328    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0473    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7617    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0473   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7617   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4762   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4762   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7617   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4762    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1907    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1907    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4762    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7617    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  1  7  1  0
  7  8  1  0
  8  9  1  0
  9  2  2  0
  8 10  2  0
  4 11  1  0
  6 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 11 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 11  1  0
 15 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 15  1  0
M  END
>  <MOL_ID>
molbank-2017-M970-s001

>  <DOI>
10.3390/M970

$$$$

File : molbank-2017-M969-s002.mol

 29 31  0  0  0  0  0  0  0  0999 V2000
   -1.7700   -0.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0417   -1.1765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3849   -1.6756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7072   -1.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9452   -0.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7562   -1.5890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0073   -1.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7072   -2.0302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0073   -2.4427    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7439   -1.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4584   -1.6171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1728   -1.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1728   -0.3796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4584    0.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7439   -0.3796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4584   -2.4421    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.7562    0.2038    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0294   -0.7921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4584    0.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1728    1.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5327    0.2992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2923    0.2992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5298    2.4427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7048    2.4427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2923    1.7282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7048    1.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5298    1.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9423    1.7282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7048   -0.4152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5 21  1  1
 21 22  1  0
 28 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 28 27  1  0
 26 22  1  0
 22 29  2  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  2  6  2  0
  4  7  1  0
  4  8  1  6
  7  9  1  6
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
 10  7  1  0
 11 16  1  1
 13 17  1  1
 10 18  1  1
 14 19  1  6
 19 20  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  9  21  22  23  24  25  26  27  28  29
M  SBL   1  1   1
M  SMT   1 OBz
M  SBV   1   1   -0.4125   -0.7145
M  END
>  <MOL_ID>
molbank-2017-M969-s002

>  <DOI>
10.3390/M969

$$$$

File : molbank-2017-M968-s002.mol

 20 24  0  0  0  0  0  0  0  0999 V2000
   -0.7946   -0.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2070   -0.9069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4138   -0.6802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3842   -0.9069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7967   -0.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0035   -0.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8078    0.6324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8088    0.6324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4754    0.3818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1946    1.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5920   -0.4119    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5931    0.0147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8820   -1.1842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7062   -1.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9256   -0.3518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2370    0.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8949    0.7825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7184    0.7327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9256   -0.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2301   -0.5096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  1  7  1  0
  5  8  1  0
  3  9  1  0
  7 10  1  0
 10  8  1  0
  9 10  1  0
  5 11  1  0
  1 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 12 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 12  1  0
M  END
>  <MOL_ID>
molbank-2017-M968-s002

>  <DOI>
10.3390/M968

$$$$

File : molbank-2017-M967-s001.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 33 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 0.000000 0.000000 0.000000 0
M  V30 2 C -0.714471 -0.412500 0.000000 0
M  V30 3 C -0.714471 -1.237500 0.000000 0
M  V30 4 C 0.000000 -1.650000 0.000000 0
M  V30 5 C 0.714471 -1.237500 0.000000 0
M  V30 6 C 0.714471 -0.412500 0.000000 0
M  V30 7 N 0.000000 0.825000 0.000000 0
M  V30 8 N -1.428942 0.000000 0.000000 0
M  V30 9 C 0.000000 -2.475000 0.000000 0
M  V30 10 F 0.000000 -3.300000 0.000000 0
M  V30 11 F 0.714471 -2.887500 0.000000 0
M  V30 12 F -0.714471 -2.887500 0.000000 0
M  V30 13 C -2.143413 -0.412500 0.000000 0
M  V30 14 C -2.143413 -1.237500 0.000000 0
M  V30 15 C -2.857884 -1.650000 0.000000 0
M  V30 16 C -3.572355 -1.237500 0.000000 0
M  V30 17 C -3.572355 -0.412500 0.000000 0
M  V30 18 C -2.857884 0.000000 0.000000 0
M  V30 19 C 0.714471 1.237500 0.000000 0
M  V30 20 C 0.714471 2.062500 0.000000 0
M  V30 21 C 1.428941 2.475000 0.000000 0
M  V30 22 C 2.143413 2.062500 0.000000 0
M  V30 23 C 2.143413 1.237500 0.000000 0
M  V30 24 C 1.428941 0.825000 0.000000 0
M  V30 25 N 2.857884 2.475000 0.000000 0 CHG=1
M  V30 26 O 2.857884 3.300000 0.000000 0
M  V30 27 O 3.572355 2.062500 0.000000 0 CHG=-1
M  V30 28 N 0.000000 2.475000 0.000000 0 CHG=1
M  V30 29 O 0.000000 3.300000 0.000000 0
M  V30 30 O -0.714471 2.062500 0.000000 0 CHG=-1
M  V30 31 F 2.857884 0.825000 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 3 4
M  V30 4 2 4 5
M  V30 5 1 5 6
M  V30 6 2 1 6
M  V30 7 1 1 7
M  V30 8 1 2 8
M  V30 9 1 9 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 1 4 9
M  V30 13 1 13 14
M  V30 14 2 14 15
M  V30 15 1 15 16
M  V30 16 2 16 17
M  V30 17 1 17 18
M  V30 18 2 13 18
M  V30 19 1 8 13
M  V30 20 1 19 20
M  V30 21 2 20 21
M  V30 22 1 21 22
M  V30 23 2 22 23
M  V30 24 1 23 24
M  V30 25 2 19 24
M  V30 26 2 25 26
M  V30 27 1 25 27
M  V30 28 1 22 25
M  V30 29 2 28 29
M  V30 30 1 28 30
M  V30 31 1 20 28
M  V30 32 1 23 31
M  V30 33 1 7 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2017-M967-s001

>  <DOI>
10.3390/M967

$$$$

File : molbank-2017-M965-s001.mol

571525  0  0  0  0  0  0  0  0999 V2000
    3.5731   11.2674    0.2556 La     0
    6.5805   11.4888    2.2944 Zn     0
    5.5340   10.1291    1.2704 O      0
    3.5943    8.4816    1.0048 O      0
    5.0794   12.6736    1.6822 O      0
    2.7274   13.7184    1.4772 O      0
    4.3586    9.6060   -1.5877 O      0
    5.9194    9.8696   -3.0814 O      0
    5.6755   11.3176   -1.4818 O      0
    2.8732   12.2816   -2.0835 O      0
    4.0917   13.6110   -0.9345 O      0
    3.3926   14.2402   -2.8623 O      0
    1.6845    9.8668   -0.9244 O      0
    0.9404   11.6134    0.0685 O      0
   -0.3695   10.4765   -1.2371 O      0
    2.5566   10.7764    2.4898 O      0
    2.8288   10.0998    2.8760 H      0
    2.0113   11.0624    3.0586 H      0
    8.3323   10.4806    1.8607 N      0
    7.8621   13.0739    2.2989 N      0
    5.3412   10.2672   -2.0739 N      0
    3.4527   13.4115   -1.9858 N      0
    0.7291   10.6383   -0.7167 N      0
    9.4729   11.2995    2.0666 C      0
   10.7711   10.8322    2.0451 C      0
   10.9354    9.9140    1.8625 H      0
   11.8560   11.6985    2.2871 C      0
   13.1934   11.2423    2.2597 C      0
   13.3736   10.3297    2.0722 H      0
   14.2361   12.1086    2.5062 C      0
   15.1292   11.7871    2.4915 H      0
   13.9868   13.4506    2.7710 C      0
   14.7159   14.0397    2.9239 H      0
   12.6967   13.9388    2.8121 C      0
   12.5363   14.8582    2.9876 H      0
   11.6110   13.0530    2.5884 C      0
   10.2768   13.5259    2.6112 C      0
   10.1062   14.4377    2.8171 H      0
    9.2264   12.6806    2.3355 C      0
    8.3695    9.2586    1.5202 C      0
    9.2265    8.8840    1.3452 H      0
    7.2291    8.3853    1.3754 C      0
    7.4549    7.0001    1.3512 C      0
    8.3492    6.6791    1.3825 H      0
    6.4246    6.0961    1.2828 C      0
    6.6066    5.1635    1.3123 H      0
    5.0968    6.5551    1.1732 C      0
    4.3784    5.9374    1.1146 H      0
    4.8523    7.9138    1.1481 C      0
    5.8861    8.8583    1.2677 C      0
    2.4790    7.5693    1.1002 C      0
    1.6389    8.0731    1.0492 H      0
    2.5192    7.0928    1.9577 H      0
    2.5183    6.9235    0.3663 H      0
    7.5131   14.3001    2.2049 C      0
    8.2045   14.9504    2.1931 H      0
    6.1362   14.7870    2.1177 C      0
    5.9632   16.1862    2.2277 C      0
    6.7213   16.7379    2.3907 H      0
    4.7229   16.7651    2.1045 C      0
    4.6240   17.7074    2.1841 H      0
    3.6138   15.9714    1.8671 C      0
    2.7547   16.3673    1.7893 H      0
    3.7547   14.6140    1.7397 C      0
    5.0373   13.9793    1.8561 C      0
    1.4488   14.3364    1.2189 C      0
    1.5350   14.9697    0.4778 H      0
    1.1481   14.8116    2.0226 H      0
    0.7936   13.6455    0.9856 H      0
    6.2725   11.1140    4.2893 N      0
    7.1667   10.4346    5.0124 C      0
    7.9430   10.0989    4.5803 H      0
    7.0091   10.1961    6.3728 C      0
    7.6446    9.6856    6.8614 H      0
    5.8921   10.7303    6.9936 C      0
    5.7491   10.6014    7.9247 H      0
    5.0078   11.4432    6.2495 C      0
    4.2406   11.8229    6.6653 H      0
    5.2095   11.6203    4.9074 C      0
    4.5724   12.1148    4.4046 H      0
    0.8466   12.0542    4.2409 N      0
    1.1127   11.6971    5.5100 C      0
    1.8511   11.1164    5.6605 H      0
    0.3893   12.1156    6.6102 C      0
    0.6365   11.8677    7.4938 H      0
   -0.7074   12.9121    6.3636 C      0
   -1.2407   13.2313    7.0823 H      0
   -1.0195   13.2399    5.0535 C      0
   -1.7653   13.7988    4.8677 H      0
   -0.2518   12.7531    4.0309 C      0
   -0.5199   12.9261    3.1373 H      0
    2.8575    8.7411    4.2866 O      0
    3.9056    7.9794    4.7978 C      0
    4.7522    8.4913    4.7891 H      0
    4.0279    7.1490    4.2697 H      0
    3.4961    7.6725    6.1628 C      0
    3.7461    8.4049    6.7774 H      0
    3.9153    6.8320    6.4751 H      0
    1.9898    7.5191    6.0897 C      0
    1.7309    6.5788    5.9475 H      0
    1.5579    7.8586    6.9133 H      0
    1.6232    8.3560    4.9165 C      0
    1.0593    7.8440    4.2847 H      0
    1.1205    9.1620    5.2045 H      0
   10.9506   11.9691    6.0761 O      0
   11.5046   10.8950    6.8978 C      0
   11.4754   11.1149    7.8641 H      0
   11.0562   10.0324    6.7316 H      0
   12.8490   10.9507    6.3454 C      0
   12.8452   10.6018    5.4287 H      0
   13.4480   10.3892    6.9019 H      0
   13.2911   12.3318    6.3728 C      0
   13.8901   12.5311    5.6093 H      0
   13.7475   12.5591    7.2196 H      0
   11.9547   13.0572    6.2541 C      0
   11.7541   13.5902    7.0497 H      0
   11.9447   13.6536    5.4518 H      0
    3.5613   11.2144   11.6577 La     0
    0.6134   10.7408   13.7056 Zn     0
    1.7267   12.2244   12.9606 O      0
    3.6507   13.9291   12.9204 O      0
    2.1148    9.6311   12.9765 O      0
    4.4358    8.6183   12.5310 O      0
    2.8881    9.2656   10.0358 O      0
    1.0409    9.1275    8.9045 O      0
    1.3609   10.7652   10.3001 O      0
    2.8544   13.3836   10.3288 O      0
    3.7641   11.8533    9.0926 O      0
    3.1412   13.7338    8.2066 O      0
    5.8108   10.3997   10.6014 O      0
    5.8082   12.4894   11.1396 O      0
    7.4550   11.6608    9.9696 O      0
    4.6656   11.2521   13.9274 O      0
    4.6156   10.5881   14.4255 H      0
    4.6156   11.9552   14.4255 H      0
   -1.1094   11.8129   13.3463 N      0
   -0.6832    9.1861   13.3920 N      0
    1.7390    9.7162    9.7217 N      0
    3.2628   13.0098    9.1766 N      0
    6.3786   11.5353   10.5557 N      0
   -2.2717   11.0010   13.4221 C      0
   -3.5397   11.4878   13.4394 C      0
   -3.6825   12.4231   13.3593 H      0
   -4.6488   10.6173   13.5787 C      0
   -5.9884   11.1126   13.5901 C      0
   -6.1479   12.0446   13.5052 H      0
   -7.0372   10.2519   13.7225 C      0
   -7.9253   10.5878   13.7225 H      0
   -6.8103    8.8596   13.8640 C      0
   -7.5473    8.2692   13.9636 H      0
   -5.5339    8.3630   13.8594 C      0
   -5.3918    7.4283   13.9549 H      0
   -4.4305    9.2321   13.7133 C      0
   -3.1049    8.7243   13.6814 C      0
   -2.9534    7.7911   13.7736 H      0
   -2.0422    9.5823   13.5097 C      0
   -1.1434   13.0670   13.0656 C      0
   -1.9897   13.4495   12.8674 H      0
    0.0028   13.9361   13.0286 C      0
   -0.2560   15.3241   12.9898 C      0
   -1.1560   15.6272   12.9559 H      0
    0.7590   16.2392   13.0012 C      0
    0.5583   17.1673   13.0140 H      0
    2.0895   15.8109   12.9921 C      0
    2.7938   16.4493   12.9978 H      0
    2.3841   14.4731   12.9711 C      0
    1.3551   13.4980   13.0021 C      0
    4.7387   14.8665   12.7821 C      0
    5.5822   14.3768   12.6861 H      0
    4.7824   15.4361   13.5801 H      0
    4.5923   15.4248   11.9912 H      0
   -0.3467    7.9641   13.1336 C      0
   -1.0432    7.3261   13.0368 H      0
    1.0089    7.5023   12.9747 C      0
    1.1595    6.1087   12.8323 C      0
    0.3911    5.5511   12.8813 H      0
    2.3917    5.5409   12.6223 C      0
    2.4726    4.5987   12.5300 H      0
    3.5184    6.3542   12.5538 C      0
    4.3774    5.9645   12.4346 H      0
    3.3940    7.7171   12.6492 C      0
    2.1425    8.3281   12.8866 C      0
    5.7565    8.0324   12.4214 C      0
    5.8019    7.4778   11.6151 H      0
    5.9329    7.4770   13.2101 H      0
    6.4267    8.7446   12.3673 H      0
    0.8503   10.7834   15.7402 N      0
   -0.1526   11.1530   16.5437 C      0
   -0.9654   11.4414   16.1442 H      0
   -0.0834   11.1349   17.9223 C      0
   -0.8126   11.4354   18.4528 H      0
    1.0545   10.6718   18.4975 C      0
    1.1396   10.6421   19.4428 H      0
    2.0756   10.2700   17.6895 C      0
    2.8680    9.9063   18.0683 H      0
    1.9582   10.3872   16.3154 C      0
    2.7057   10.1697   15.7679 H      0
    4.9261   13.1549   15.8315 N      0
    3.7970   13.7966   16.2652 C      0
    3.1333   14.0075   15.6227 H      0
    3.5639   14.1453   17.5754 C      0
    2.7246   14.5087   17.8390 H      0
    4.5375   13.9779   18.4564 C      0
    4.4408   14.2825   19.3483 H      0
    5.6798   13.3502   18.0593 C      0
    6.3670   13.1886   18.6946 H      0
    5.8429   12.9735   16.7719 C      0
    6.6601   12.5493   16.5298 H      0
    5.4375    9.3186   15.7859 O      0
    4.8518    8.0478   16.1328 C      0
    4.3685    7.6725   15.3535 H      0
    4.2087    8.1604   16.8753 H      0
    5.9351    7.1424   16.5345 C      0
    6.0469    6.4206   15.8674 H      0
    5.7308    6.7319   17.4127 H      0
    7.1710    7.9613   16.6258 C      0
    7.7733    7.7898   15.8557 H      0
    7.6619    7.7848   17.4658 H      0
    6.6245    9.3786   16.5893 C      0
    6.4106    9.6897   17.5049 H      0
    7.2864    9.9970   16.1903 H      0
   12.0078   10.5574   17.4065 O      0
   10.6092   10.3370   17.2102 C      0
   10.3124   10.7665   16.3716 H      0
   10.0990   10.7331   17.9612 H      0
   10.3456    8.8862   17.1462 C      0
    9.6153    8.6357   17.7662 H      0
   10.0873    8.6199   16.2279 H      0
   11.6001    8.2347   17.5388 C      0
   11.7431    7.3980   17.0271 H      0
   11.6093    8.0288   18.5059 H      0
   12.6292    9.2628   17.1919 C      0
   13.4254    9.1633   17.7707 H      0
   12.9103    9.1665   16.2473 H      0
   12.4910   12.2049   19.7164 O      0
   13.0592   11.7599   20.1774 H      0
   11.9921   11.6622   19.3101 H      0
    2.2895   11.1640   23.0169 La     0
    5.4039   11.3340   24.8534 Zn     0
    4.2796    9.9575   23.9536 O      0
    2.3627    8.3114   23.5067 O      0
    3.9051   12.5341   24.3202 O      0
    1.5725   13.6264   24.1280 O      0
    3.0701    9.9505   20.9243 O      0
    4.7908   10.0803   19.6168 O      0
    4.6971   11.2214   21.4584 O      0
    0.9505   12.6861   21.2479 O      0
    2.9629   13.3195   21.5780 O      0
    1.6336   14.5861   20.4285 O      0
    0.3820    9.8892   21.7688 O      0
   -0.3477   11.2005   23.2899 O      0
   -1.7475   10.3118   21.9167 O      0
    1.6421   10.5155   25.3469 O      0
    1.8853    9.8906   25.8381 H      0
    1.1064   10.8810   25.8381 H      0
    7.1053   10.2965   24.3590 N      0
    6.7151   12.9065   24.7539 N      0
    4.2148   10.4360   20.6408 N      0
    1.8461   13.5538   21.0621 N      0
   -0.6068   10.4653   22.3070 N      0
    8.2916   11.0651   24.4868 C      0
    9.5468   10.5811   24.4229 C      0
    9.6823    9.6596   24.2363 H      0
   10.6694   11.4153   24.6283 C      0
   11.9999   10.9270   24.6192 C      0
   12.1561   10.0058   24.4483 H      0
   13.0558   11.7557   24.8429 C      0
   13.9366   11.4013   24.8390 H      0
   12.8617   13.1228   25.0803 C      0
   13.6106   13.6934   25.2143 H      0
   11.5836   13.6389   25.1214 C      0
   11.4526   14.5648   25.2875 H      0
   10.4668   12.7935   24.9205 C      0
    9.1555   13.2888   24.9661 C      0
    9.0136   14.2103   25.1485 H      0
    8.0725   12.4727   24.7452 C      0
    7.1195    9.0424   24.0627 C      0
    7.9651    8.6374   23.9193 H      0
    5.9425    8.1998   23.9294 C      0
    6.1723    6.8048   23.8851 C      0
    7.0623    6.4792   23.9547 H      0
    5.1485    5.9162   23.7427 C      0
    5.3286    4.9839   23.7403 H      0
    3.8339    6.3752   23.6058 C      0
    3.1212    5.7581   23.4945 H      0
    3.5869    7.7381   23.6341 C      0
    4.6161    8.6755   23.8514 C      0
    1.2117    7.4158   23.5647 C      0
    0.3852    7.9419   23.5350 H      0
    1.2394    6.9023   24.4014 H      0
    1.2357    6.8001   22.8043 H      0
    6.3800   14.1467   24.6808 C      0
    7.0859   14.7816   24.6471 H      0
    5.0456   14.6559   24.6457 C      0
    4.8799   16.0578   24.7288 C      0
    5.6459   16.6082   24.8507 H      0
    3.6498   16.6396   24.6420 C      0
    3.5674   17.5817   24.7224 H      0
    2.5124   15.8598   24.4320 C      0
    1.6618   16.2745   24.3494 H      0
    2.6215   14.5066   24.3430 C      0
    3.8838   13.8496   24.4462 C      0
    0.2672   14.2402   24.0212 C      0
    0.2749   14.9009   23.2988 H      0
    0.0468   14.6850   24.8680 H      0
   -0.4033   13.5525   23.8307 H      0
    5.2446   11.0498   26.8835 N      0
    6.2496   10.5309   27.6093 C      0
    7.0325   10.2277   27.1652 H      0
    6.1754   10.4276   28.9788 C      0
    6.9125   10.0827   29.4666 H      0
    5.0507   10.8154   29.6362 C      0
    4.9714   10.6983   30.5749 H      0
    4.0342   11.3818   28.9012 C      0
    3.2492   11.6951   29.3382 H      0
    4.1586   11.4906   27.5454 C      0
    3.4523   11.8922   27.0529 H      0
   -0.0246   11.5785   27.1939 N      0
    0.1923   11.3121   28.4903 C      0
    0.8715   10.6876   28.7203 H      0
   -0.5176   11.8952   29.4946 C      0
   -0.3529   11.6843   30.4074 H      0
   -1.4888   12.8103   29.1294 C      0
   -1.9755   13.2703   29.8037 H      0
   -1.7609   13.0684   27.7965 C      0
   -2.4392   13.6821   27.5388 H      0
   -1.0190   12.4043   26.8743 C      0
   -1.2190   12.5342   25.9542 H      0
    2.2158    8.5095   27.0752 O      0
    3.4634    7.8260   27.2989 C      0
    4.0590    8.3757   27.8388 H      0
    3.8956    7.6488   26.4166 H      0
    3.1774    6.5705   27.9562 C      0
    3.7811    6.4532   28.7329 H      0
    3.3080    5.8088   27.3372 H      0
    1.7661    6.6402   28.4036 C      0
    1.7160    6.6087   29.3918 H      0
    1.2520    5.8755   28.0383 H      0
    1.2065    7.9376   27.8878 C      0
    0.3840    7.7851   27.3600 H      0
    0.9873    8.5493   28.6409 H      0
    9.5591   10.3607   28.9468 O      0
   10.1964   10.8252   30.0333 C      0
   10.5560   10.0661   30.5552 H      0
    9.5582   11.3200   30.6041 H      0
   11.3091   11.7278   29.6270 C      0
   11.0705   12.6758   29.7793 H      0
   12.1355   11.5191   30.1328 H      0
   11.4871   11.4585   28.2164 C      0
   12.2975   10.9103   28.0643 H      0
   11.5769   12.3040   27.7085 H      0
   10.2440   10.7024   27.7736 C      0
    9.6790   11.2737   27.1936 H      0
   10.4950    9.8891   27.2662 H      0
    2.5145   10.6631   34.3998 La     0
   -0.4350   10.1641   36.4417 Zn     0
    0.6741   11.6915   35.7675 O      0
    2.6255   13.4018   35.7095 O      0
    1.0343    9.0968   35.6442 O      0
    3.3540    8.0575   35.2155 O      0
    1.8665    8.7648   32.7381 O      0
    0.0116    8.6378   31.5927 O      0
    0.3202   10.2644   33.0006 O      0
    1.8321   12.8661   33.1156 O      0
    2.7852   11.3985   31.8525 O      0
    2.2103   13.3069   31.0290 O      0
    4.7578    9.8320   33.3767 O      0
    4.8068   11.9091   33.9401 O      0
    6.4623   11.0442   32.8303 O      0
    3.5475   10.6745   36.6750 O      0
    3.7129   10.0161   37.1593 H      0
    3.4710   11.2716   37.2050 H      0
   -2.1364   11.2716   36.1062 N      0
   -1.7629    8.6406   36.1057 N      0
    0.7185    9.2042   32.4122 N      0
    2.2701   12.5508   31.9748 N      0
    5.3637   10.9256   33.3809 N      0
   -3.3240   10.4820   36.1523 C      0
   -4.5873   10.9703   36.1961 C      0
   -4.7231   11.9103   36.1689 H      0
   -5.7119   10.1165   36.2847 C      0
   -7.0407   10.6327   36.3194 C      0
   -7.1916   11.5695   36.2848 H      0
   -8.0903    9.7720   36.4061 C      0
   -8.9740   10.1178   36.4072 H      0
   -7.8970    8.3714   36.4974 C      0
   -8.6433    7.7900   36.5738 H      0
   -6.6199    7.8594   36.4791 C      0
   -6.4901    6.9199   36.5461 H      0
   -5.4999    8.7076   36.3609 C      0
   -4.1795    8.2124   36.3143 C      0
   -4.0284    7.2759   36.3705 H      0
   -3.1191    9.0605   36.1888 C      0
   -2.1695   12.5383   35.8752 C      0
   -3.0178   12.9315   35.7016 H      0
   -1.0124   13.4087   35.8601 C      0
   -1.2830   14.7968   35.8172 C      0
   -2.1853   15.0984   35.8100 H      0
   -0.2751   15.7063   35.7898 C      0
   -0.4739   16.6349   35.7849 H      0
    1.0590   15.2808   35.7670 C      0
    1.7652   15.9165   35.7535 H      0
    1.3345   13.9305   35.7711 C      0
    0.3231   12.9623   35.8081 C      0
    3.6970   14.3197   35.4794 C      0
    4.5519   13.8411   35.5231 H      0
    3.6809   15.0189   36.1673 H      0
    3.5953   14.7279   34.5959 H      0
   -1.4398    7.4340   35.7761 C      0
   -2.1470    6.8176   35.6311 H      0
   -0.0955    6.9457   35.6045 C      0
    0.0600    5.5493   35.4201 C      0
   -0.7070    4.9908   35.4538 H      0
    1.2749    4.9899   35.1964 C      0
    1.3436    4.0519   35.0623 H      0
    2.4303    5.7879   35.1553 C      0
    3.2858    5.3928   35.0306 H      0
    2.3063    7.1466   35.3055 C      0
    1.0518    7.7674   35.5415 C      0
    4.6648    7.4674   35.1598 C      0
    4.7547    6.9466   34.3334 H      0
    4.7920    6.8773   35.9317 H      0
    5.3438    8.1743   35.1740 H      0
   -0.1601   10.1221   38.4695 N      0
   -0.7264    9.1791   39.2273 C      0
   -1.2495    8.5078   38.8051 H      0
   -0.5879    9.1359   40.5968 C      0
   -1.0314    8.4622   41.0982 H      0
    0.1907   10.0691   41.2313 C      0
    0.2879   10.0610   42.1771 H      0
    0.8260   11.0093   40.4735 C      0
    1.3895   11.6576   40.8768 H      0
    0.6282   10.9982   39.0903 C      0
    1.0785   11.6487   38.5630 H      0
    3.8555   12.4866   38.7571 N      0
    3.2700   13.6403   39.0356 C      0
    2.7621   14.0648   38.3559 H      0
    3.3622   14.2443   40.2453 C      0
    2.9107   15.0630   40.4132 H      0
    4.0933   13.6640   41.1857 C      0
    4.1510   14.0656   42.0443 H      0
    4.7423   12.5508   40.9574 C      0
    5.2884   12.1577   41.6269 H      0
    4.6122   11.9663   39.7249 C      0
    5.0790   11.1580   39.5521 H      0
    4.0602    8.5193   38.2960 O      0
    2.9470    7.8692   38.8986 C      0
    2.5797    7.1790   38.2933 H      0
    2.2316    8.5253   39.1003 H      0
    3.4252    7.2652   40.1175 C      0
    3.2187    6.2973   40.1186 H      0
    2.9860    7.6815   40.8990 H      0
    4.8899    7.4716   40.1859 C      0
    5.1224    8.0848   40.9278 H      0
    5.3593    6.6113   40.3229 H      0
    5.2509    8.0603   38.8940 C      0
    5.8811    8.8125   39.0229 H      0
    5.6835    7.3824   38.3166 H      0
    8.6804    8.3003   40.0399 O      0
   10.1081    7.9376   40.2544 C      0
   10.1650    7.1200   40.8168 H      0
   10.5399    7.7378   39.3843 H      0
   10.7646    8.9810   40.8753 C      0
   11.7278    8.9833   40.6545 H      0
   10.6576    8.9342   41.8605 H      0
   10.0897   10.1556   40.3275 C      0
   10.4877   10.4085   39.4565 H      0
   10.1743   10.9252   40.9472 H      0
    8.6093    9.7650   40.1494 C      0
    8.0678   10.0407   40.9348 H      0
    8.2236   10.1712   39.3337 H      0
    2.8575    8.7411    4.2866 O      0
    4.1151    8.1189    4.5513 C      0
    4.6958    8.7372    5.0591 H      0
    4.5676    7.9025    3.6952 H      0
    3.9048    6.8913    5.3183 C      0
    4.6300    6.7650    5.9761 H      0
    3.8664    6.1080    4.7194 H      0
    2.5931    7.1006    6.0030 C      0
    2.7058    7.5784    6.8661 H      0
    2.1245    6.2463    6.1606 H      0
    1.8654    7.9654    4.9896 C      0
    1.3659    7.3865    4.3551 H      0
    1.2197    8.5563    5.4470 H      0
   10.4480   10.4067    6.3773 O      0
   11.8119   10.2393    5.9802 C      0
   11.8590   10.0236    5.0134 H      0
   12.2226    9.4950    6.4853 H      0
   12.5153   11.4669    6.2450 C      0
   13.1094   11.6879    5.4834 H      0
   13.0718   11.3682    7.0577 H      0
   11.5026   12.5271    6.4367 C      0
   11.3539   13.0386    5.5997 H      0
   11.7724   13.1565    7.1532 H      0
   10.2495   11.7459    6.8338 C      0
   10.1315   11.7556    7.8154 H      0
    9.4465   12.1358    6.4112 H      0
    0.7795   10.7415   15.7174 N      0
    0.0323    9.9324   16.4980 C      0
   -0.4724    9.2406   16.0869 H      0
   -0.0282   10.0719   17.8949 C      0
   -0.7797    9.7768   18.3954 H      0
    1.0372   10.6439   18.4838 C      0
    1.1134   10.6829   19.4325 H      0
    2.0097   11.1740   17.6895 C      0
    2.8102   11.5101   18.0776 H      0
    1.8352   11.2298   16.3200 C      0
    2.5121   11.6271   15.7903 H      0
    4.6322   13.1828   15.9639 N      0
    3.8109   14.2569   16.2241 C      0
    3.2952   14.5598   15.4954 H      0
    3.6641   14.9544   17.4201 C      0
    3.2117   15.7871   17.4996 H      0
    4.2146   14.2848   18.4427 C      0
    3.9815   14.5075   19.3349 H      0
    5.1533   13.2804   18.2327 C      0
    5.7020   13.0076   18.9488 H      0
    5.2408   12.6806   17.0230 C      0
    5.7821   11.8927   16.9328 H      0
    5.4632    9.1931   15.4983 O      0
    4.4730    8.4119   16.1602 C      0
    4.0107    7.8329   15.5122 H      0
    3.8069    9.0074   16.5880 H      0
    5.1438    7.6028   17.1736 C      0
    5.0650    6.6474   16.9361 H      0
    4.7055    7.7444   18.0515 H      0
    6.5485    7.9933   17.2421 C      0
    7.1330    7.2080   17.1421 H      0
    6.7434    8.4407   18.1024 H      0
    6.7227    8.9420   16.1009 C      0
    7.1262    9.7929   16.4292 H      0
    7.3531    8.5527   15.4353 H      0
   10.0572   10.8392   17.3517 O      0
   10.7753    9.6116   17.1828 C      0
   10.9261    9.4175   16.2240 H      0
   10.2999    8.8579   17.5965 H      0
   12.0850    9.8208   17.8630 C      0
   12.1732    9.1885   18.6157 H      0
   12.8240    9.6535   17.2254 H      0
   12.1631   11.2019   18.3605 C      0
   12.7188   11.7647   17.7652 H      0
   12.5331   11.2290   19.2764 H      0
   10.7504   11.6204   18.3332 C      0
   10.3403   11.4843   19.2253 H      0
   10.6874   12.5826   18.1066 H      0
    2.4153    8.1845   26.7237 O      0
    3.6543    7.6725   27.1893 C      0
    4.3592    8.3571   27.1104 H      0
    3.9212    6.8873   26.6383 H      0
    3.5099    7.2540   28.5862 C      0
    4.0202    7.8656   29.1811 H      0
    3.8376    6.3351   28.7179 H      0
    2.0459    7.3517   28.8829 C      0
    1.8654    8.0476   29.5555 H      0
    1.7068    6.4806   29.2228 H      0
    1.3844    7.7004   27.5499 C      0
    0.9682    6.8930   27.1448 H      0
    0.6863    8.3854   27.6764 H      0
    8.6172    8.5235   40.4872 O      0
    9.9230    7.8539   40.5557 C      0
   10.1618    7.6298   41.4926 H      0
    9.9297    7.0232   40.0165 H      0
   10.8266    8.8304   40.0125 C      0
   10.7047    8.9358   39.0335 H      0
   11.7712    8.6041   40.1990 H      0
   10.4210   10.0580   40.7292 C      0
   10.8681   10.8742   40.3855 H      0
   10.5452    9.9891   41.7095 H      0
    8.9524    9.9603   40.3046 C      0
    8.3796   10.5318   40.8731 H      0
    8.8390   10.2298   39.3584 H      0
  1  2  1
  1  3  1
  1  4  1
  1  5  1
  1  6  1
  1  7  1
  1  9  1
  1 10  1
  1 11  1
  1 13  1
  1 14  1
  1 16  1
  2  3  1
  2  5  1
  2 19  1
  2 20  1
  2 70  1
  3 50  1
  4 49  1
  4 51  1
  5 65  1
  6 64  1
  6 66  1
  7 21  1
  8 21  1
  9 21  1
 10 22  1
 11 22  1
 12 22  1
 13 23  1
 14 23  1
 15 23  1
 16 17  1
 16 18  1
 19 24  1
 19 40  1
 20 39  1
 20 55  1
 24 25  1
 24 39  1
 25 26  1
 25 27  1
 27 28  1
 27 36  1
 28 29  1
 28 30  1
 30 31  1
 30 32  1
 32 33  1
 32 34  1
 34 35  1
 34 36  1
 36 37  1
 37 38  1
 37 39  1
 40 41  1
 40 42  1
 42 43  1
 42 50  1
 43 44  1
 43 45  1
 45 46  1
 45 47  1
 47 48  1
 47 49  1
 49 50  1
 51 52  1
 51 53  1
 51 54  1
 55 56  1
 55 57  1
 57 58  1
 57 65  1
 58 59  1
 58 60  1
 60 61  1
 60 62  1
 62 63  1
 62 64  1
 64 65  1
 66 67  1
 66 68  1
 66 69  1
 70 71  1
 70 79  1
 71 72  1
 71 73  1
 73 74  1
 73 75  1
 75 76  1
 75 77  1
 77 78  1
 77 79  1
 79 80  1
 81 82  1
 81 90  1
 82 83  1
 82 84  1
 84 85  1
 84 86  1
 86 87  1
 86 88  1
 88 89  1
 88 90  1
 90 91  1
 92 93  1
 92102  1
 93 94  1
 93 95  1
 93 96  1
 96 97  1
 96 98  1
 96 99  1
 99100  1
 99101  1
 99102  1
102103  1
102104  1
105106  1
105115  1
106107  1
106108  1
106109  1
109110  1
109111  1
109112  1
112113  1
112114  1
112115  1
115116  1
115117  1
118119  1
118120  1
118121  1
118122  1
118123  1
118124  1
118126  1
118127  1
118128  1
118130  1
118131  1
118133  1
119120  1
119122  1
119136  1
119137  1
119187  1
120167  1
121166  1
121168  1
122182  1
123181  1
123183  1
124138  1
125138  1
126138  1
127139  1
128139  1
129139  1
130140  1
131140  1
132140  1
133134  1
133135  1
136141  1
136157  1
137156  1
137172  1
141142  1
141156  1
142143  1
142144  1
144145  1
144153  1
145146  1
145147  1
147148  1
147149  1
149150  1
149151  1
151152  1
151153  1
153154  1
154155  1
154156  1
157158  1
157159  1
159160  1
159167  1
160161  1
160162  1
162163  1
162164  1
164165  1
164166  1
166167  1
168169  1
168170  1
168171  1
172173  1
172174  1
174175  1
174182  1
175176  1
175177  1
177178  1
177179  1
179180  1
179181  1
181182  1
183184  1
183185  1
183186  1
187188  1
187196  1
188189  1
188190  1
190191  1
190192  1
192193  1
192194  1
194195  1
194196  1
196197  1
198199  1
198207  1
199200  1
199201  1
201202  1
201203  1
203204  1
203205  1
205206  1
205207  1
207208  1
209210  1
209219  1
210211  1
210212  1
210213  1
213214  1
213215  1
213216  1
216217  1
216218  1
216219  1
219220  1
219221  1
222223  1
222232  1
223224  1
223225  1
223226  1
226227  1
226228  1
226229  1
229230  1
229231  1
229232  1
232233  1
232234  1
235236  1
235237  1
238239  1
238240  1
238241  1
238242  1
238243  1
238244  1
238246  1
238247  1
238248  1
238250  1
238251  1
238253  1
239240  1
239242  1
239256  1
239257  1
239307  1
240287  1
241286  1
241288  1
242302  1
243301  1
243303  1
244258  1
245258  1
246258  1
247259  1
248259  1
249259  1
250260  1
251260  1
252260  1
253254  1
253255  1
256261  1
256277  1
257276  1
257292  1
261262  1
261276  1
262263  1
262264  1
264265  1
264273  1
265266  1
265267  1
267268  1
267269  1
269270  1
269271  1
271272  1
271273  1
273274  1
274275  1
274276  1
277278  1
277279  1
279280  1
279287  1
280281  1
280282  1
282283  1
282284  1
284285  1
284286  1
286287  1
288289  1
288290  1
288291  1
292293  1
292294  1
294295  1
294302  1
295296  1
295297  1
297298  1
297299  1
299300  1
299301  1
301302  1
303304  1
303305  1
303306  1
307308  1
307316  1
308309  1
308310  1
310311  1
310312  1
312313  1
312314  1
314315  1
314316  1
316317  1
318319  1
318327  1
319320  1
319321  1
321322  1
321323  1
323324  1
323325  1
325326  1
325327  1
327328  1
329330  1
329339  1
330331  1
330332  1
330333  1
333334  1
333335  1
333336  1
336337  1
336338  1
336339  1
339340  1
339341  1
342343  1
342352  1
343344  1
343345  1
343346  1
346347  1
346348  1
346349  1
349350  1
349351  1
349352  1
352353  1
352354  1
355356  1
355357  1
355359  1
355360  1
355361  1
355363  1
355364  1
355365  1
355367  1
355368  1
355370  1
356357  1
356359  1
356373  1
356374  1
356424  1
357404  1
358403  1
358405  1
359419  1
360418  1
360420  1
361375  1
362375  1
363375  1
364376  1
365376  1
366376  1
367377  1
368377  1
369377  1
370371  1
370372  1
373378  1
373394  1
374393  1
374409  1
378379  1
378393  1
379380  1
379381  1
381382  1
381390  1
382383  1
382384  1
384385  1
384386  1
386387  1
386388  1
388389  1
388390  1
390391  1
391392  1
391393  1
394395  1
394396  1
396397  1
396404  1
397398  1
397399  1
399400  1
399401  1
401402  1
401403  1
403404  1
405406  1
405407  1
405408  1
409410  1
409411  1
411412  1
411419  1
412413  1
412414  1
414415  1
414416  1
416417  1
416418  1
418419  1
420421  1
420422  1
420423  1
424425  1
424433  1
425426  1
425427  1
427428  1
427429  1
429430  1
429431  1
431432  1
431433  1
433434  1
435436  1
435444  1
436437  1
436438  1
438439  1
438440  1
440441  1
440442  1
442443  1
442444  1
444445  1
446447  1
446456  1
447448  1
447449  1
447450  1
450451  1
450452  1
450453  1
453454  1
453455  1
453456  1
456457  1
456458  1
459460  1
459469  1
460461  1
460462  1
460463  1
463464  1
463465  1
463466  1
466467  1
466468  1
466469  1
469470  1
469471  1
M  END
>  <MOL_ID>
molbank-2017-M965-s001

>  <DOI>
10.3390/M965

$$$$

File : molbank-2017-M966-s001.mol

 17 19  0  0  0  0  0  0  0  0999 V2000
   -1.6052    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3196    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3196   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6052   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8907   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8907    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1762   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5383   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5383    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1762    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5383    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2503   -1.2361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1762    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8955    0.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1834   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6076   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3196    0.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  6  1  0
  9 11  1  1
 10 11  1  1
  8 12  2  0
 10 13  1  6
  9 14  1  6
 14 15  2  0
 14 16  1  0
 16 17  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  14  15  16  17
M  SBL   1  1  16
M  SMT   1 CO2Me
M  SBV   1 16   -7.1235    6.0922
M  END
>  <MOL_ID>
molbank-2017-M966-s001

>  <DOI>
10.3390/M966

$$$$

File : molbank-2017-M964-s001.mol

 42 45  0  0  1  0  0  0  0  0999 V2000
    1.9551   -0.1816   -3.9290 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3887   -0.1001   -2.9821 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1100    1.0907   -2.9150 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2847    1.1495   -2.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7400    0.0138   -1.4775 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9796   -1.1641   -1.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8151   -1.2265   -2.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9731    0.1174   -0.6502 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1933    1.1803   -0.0741 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7838   -1.0060   -0.5052 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8432   -0.9702    0.4928 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9564   -2.3397    1.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0023   -3.4883    0.2297 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4847   -3.3457   -1.1451 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5795   -3.9611   -1.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1037   -1.9136   -1.6057 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5442   -3.9076   -2.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0685   -3.2445   -3.0028 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8335   -5.2425   -2.0546 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2747   -6.2119   -1.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1893   -7.5048   -1.7592 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5973   -8.5482   -1.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1116   -8.3212    0.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2383   -7.0550    0.8041 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8213   -5.9888    0.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0369   -4.7329    0.8614 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2113   -4.8345    2.0788 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7623    1.9766   -3.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8391    2.0844   -2.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2800   -2.0316   -0.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2405   -2.1486   -2.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6416   -0.2119    1.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7774   -0.6944   -0.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0802   -2.4893    1.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8420   -2.3757    1.7945 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2918   -1.9731   -2.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9208   -1.4197   -2.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3796   -5.5483   -2.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5519   -7.7078   -2.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5161   -9.5366   -1.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6570   -9.1313    0.7997 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8974   -6.9039    1.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3 28  1  0  0  0  0
  4  5  2  0  0  0  0
  4 29  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  2  0  0  0  0
  6 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 13 26  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 38  1  0  0  0  0
 20 21  2  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 21 39  1  0  0  0  0
 22 23  2  0  0  0  0
 22 40  1  0  0  0  0
 23 24  1  0  0  0  0
 23 41  1  0  0  0  0
 24 25  2  0  0  0  0
 24 42  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
M  END
>  <MOL_ID>
molbank-2017-M964-s001

>  <DOI>
10.3390/M964

$$$$

File : molbank-2017-M964-s001-mod.mol

 42 45  0  0  1  0  0  0  0  0999 V2000
    5.0657    9.0333    0.0785 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5730    8.1470    0.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5312    8.5388    0.8903 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3432    7.8388    0.8846 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1915    6.7334    0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2450    6.3436   -0.7837 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4266    7.0544   -0.7728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0791    5.9787    0.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0662    4.7684   -0.0782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2521    6.6322    0.1509 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4814    5.8628    0.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5514    6.3854   -0.6719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5748    7.8405   -0.7618 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4041    8.6780   -0.6061 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7312    9.5265   -0.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2524    8.0852    0.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0000    9.2603   -1.9252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9349    8.9534   -2.4171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8025   10.1137   -2.5638 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9788   10.6208   -2.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2324   11.9766   -2.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3643   12.5782   -1.7660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2702   11.8424   -1.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0430   10.5071   -0.7866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8966    9.8748   -1.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7550    8.4370   -1.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7544    7.7453   -1.0729 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6498    9.3940    1.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5318    8.1448    1.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1335    5.4892   -1.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2409    6.7563   -1.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2736    4.8205    0.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8455    5.9240    1.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3757    5.9758   -1.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5240    6.0405   -0.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3037    8.4269    1.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3192    8.4396   -0.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5458   10.3977   -3.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5309   12.5589   -2.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5465   13.6259   -1.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1545   12.3177   -0.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7519    9.9380   -0.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3 28  1  0  0  0  0
  4  5  2  0  0  0  0
  4 29  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  2  0  0  0  0
  6 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 13 26  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 38  1  0  0  0  0
 20 21  2  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 21 39  1  0  0  0  0
 22 23  2  0  0  0  0
 22 40  1  0  0  0  0
 23 24  1  0  0  0  0
 23 41  1  0  0  0  0
 24 25  2  0  0  0  0
 24 42  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
M  END
>  <MOL_ID>
molbank-2017-M964-s001-mod

>  <DOI>
10.3390/M964

$$$$

File : molbank-2017-M960-s002.mol

 50 54  0  0  0  0  0  0  0  0  1 V2000
   32.0587  -14.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0587  -15.3425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9069  -13.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9069  -16.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7550  -14.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7550  -15.3425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2105  -13.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3623  -14.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2105  -16.0075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.3623  -15.3425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5141  -13.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6659  -14.0125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.5141  -12.0175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.1214  -12.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.1214  -13.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.9696  -11.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.9696  -14.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8177  -12.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8177  -13.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.2732  -11.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.4250  -12.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.2732  -10.0225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   43.5768  -11.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.7286  -12.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.8804  -11.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.7286  -13.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.0323  -12.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.8804  -14.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.0323  -13.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   48.2972  -11.6065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   49.0789  -12.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   48.2972  -13.7585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.9069  -12.0175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   30.9069  -17.3375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   28.6032  -13.3475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   28.6032  -16.0075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   33.2105  -12.0175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   35.5141  -16.0075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   36.6659  -15.3425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   41.2732  -14.0125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   38.9696  -10.0225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   38.9696  -15.3425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   36.6659  -11.3525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   42.4250  -13.3475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   43.5768  -10.0225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   45.8804  -10.0225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   43.5768  -14.0125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   45.8804  -15.3425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   50.2307  -13.3475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   50.2307  -12.0175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  1  1  0  0  0  0
  2  1  1  0  0  0  0
  8  7  2  0  0  0  0
  9  2  1  0  0  0  0
 10  8  1  0  0  0  0
 10  9  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 14  2  0  0  0  0
 17 15  2  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 19 18  2  0  0  0  0
 12 19  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 25 24  1  0  0  0  0
 26 24  2  0  0  0  0
 27 25  2  0  0  0  0
 28 26  1  0  0  0  0
 29 28  2  0  0  0  0
 23 24  1  0  0  0  0
 30 27  1  0  0  0  0
 29 27  1  0  0  0  0
 31 30  1  0  0  0  0
 32 29  1  0  0  0  0
 32 31  1  0  0  0  0
 33  3  1  0  0  0  0
 34  4  1  0  0  0  0
 35  5  1  0  0  0  0
 36  6  1  0  0  0  0
 37  7  1  0  0  0  0
 38 10  1  0  0  0  0
 39 12  1  0  0  0  0
 40 15  1  0  0  0  0
 41 16  1  0  0  0  0
 42 17  1  0  0  0  0
 43 18  1  0  0  0  0
 44 21  1  0  0  0  0
 45 23  1  0  0  0  0
 46 25  1  0  0  0  0
 47 26  1  0  0  0  0
 48 28  1  0  0  0  0
 49 31  1  0  0  0  0
 50 31  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2017-M960-s002

>  <DOI>
10.3390/M960

$$$$

File : molbank-2017-M960-s002-mod.mol

 50 54  0  0  0  0  0  0  0  0  1 V2000
   -0.2649    1.7991   -1.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3523    2.2381   -0.6455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3813    0.6102   -2.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5276    1.4692   -0.6132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5353   -0.1102   -2.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6061    0.3217   -1.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9102    2.5689   -1.4813 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9517    3.7336   -0.7232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2533    3.3694    0.0627 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1674    4.0982    0.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1617    4.5809   -0.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1960    5.7088    0.0112 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1265    4.2609   -1.3925 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7141    7.9232    0.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4756    8.5709    0.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7692    6.5306    0.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3148    7.8361    0.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6047    5.8017    0.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3732    6.4498    0.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9618    8.7088    0.3511 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2176    8.0500    0.3286 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9123    9.9225    0.4401 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3599    8.7693    0.4059 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6606    8.0870    0.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8452    8.8297    0.4626 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7201    6.6918    0.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0645    8.1834    0.4460 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9410    6.0546    0.2703 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1157    6.7910    0.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3415    8.6623    0.5096 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1778    7.5887    0.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4233    6.4034    0.3533 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4397    0.2698   -2.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3663    1.7870   -0.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6243   -1.0237   -2.6905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5124   -0.2650   -1.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7553    2.2649   -2.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1309    5.0035    0.6341 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4013    6.0049    0.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4296    9.6467    0.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7246    6.0272    0.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3575    8.3360    0.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6466    4.7258   -0.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2615    6.9738    0.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3160    9.8456    0.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8046    9.9064    0.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8089    6.1152    0.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9850    4.9780    0.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3353    7.6686   -1.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1312    7.5867    0.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  1  1  0  0  0  0
  2  1  1  0  0  0  0
  8  7  2  0  0  0  0
  9  2  1  0  0  0  0
 10  8  1  0  0  0  0
 10  9  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 14  2  0  0  0  0
 17 15  2  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 19 18  2  0  0  0  0
 12 19  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 25 24  1  0  0  0  0
 26 24  2  0  0  0  0
 27 25  2  0  0  0  0
 28 26  1  0  0  0  0
 29 28  2  0  0  0  0
 23 24  1  0  0  0  0
 30 27  1  0  0  0  0
 29 27  1  0  0  0  0
 31 30  1  0  0  0  0
 32 29  1  0  0  0  0
 32 31  1  0  0  0  0
 33  3  1  0  0  0  0
 34  4  1  0  0  0  0
 35  5  1  0  0  0  0
 36  6  1  0  0  0  0
 37  7  1  0  0  0  0
 38 10  1  0  0  0  0
 39 12  1  0  0  0  0
 40 15  1  0  0  0  0
 41 16  1  0  0  0  0
 42 17  1  0  0  0  0
 43 18  1  0  0  0  0
 44 21  1  0  0  0  0
 45 23  1  0  0  0  0
 46 25  1  0  0  0  0
 47 26  1  0  0  0  0
 48 28  1  0  0  0  0
 49 31  1  0  0  0  0
 50 31  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2017-M960-s002-mod

>  <DOI>
10.3390/M960

$$$$

File : molbank-2017-M963-s002.mol

 60 64  0  0  0  0  0  0  0  0999 V2000
   -1.4289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2978   -1.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2978    1.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1228    1.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1228   -1.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5353   -0.6939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3603   -0.6939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7728   -1.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3603   -2.1228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5353   -2.1228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5353    0.6939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3603    0.6939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7728    1.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3603    2.1228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5353    2.1228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6664    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4914    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9039    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4914    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6664    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9039   -0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1920   -0.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3150   -0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6159    0.2196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9039    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6159    2.2554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3150    3.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1920    3.0775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6159   -2.2554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3150   -3.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1920   -3.0775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1920    0.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3150    0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6159   -0.2196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 45 46  1  0
 45 47  1  0
 45 48  1  0
 36 45  1  0
 49 50  1  0
 49 51  1  0
 49 52  1  0
 34 49  1  0
 53 54  1  0
 53 55  1  0
 53 56  1  0
 39 53  1  0
 57 58  1  0
 57 59  1  0
 57 60  1  0
 41 57  1  0
  1  2  1  0
  2  3  1  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  4  1  0
  3 12  1  0
 12 13  1  0
 13 14  1  0
 14  5  1  0
  3 15  1  0
  8 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 17 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 17  1  0
  5 29  1  0
  4 30  1  0
 30 31  1  0
 29 32  1  0
 31 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 31  1  0
 32 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 32  1  0
 33 43  1  0
 38 44  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  45  46  47  48
M  SBL   1  1   4
M  SMT   1 \S^t\nBu
M  SBV   1   4    0.4125    0.7145
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  4  49  50  51  52
M  SBL   2  1   8
M  SMT   2 \S^t\nBu
M  SBV   2   8    0.4125   -0.7145
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  4  53  54  55  56
M  SBL   3  1  12
M  SMT   3 \St\nBu
M  SBV   3  12   -0.4125    0.7145
M  STY  1   4 SUP
M  SLB  1   4   4
M  SAL   4  4  57  58  59  60
M  SBL   4  1  16
M  SMT   4 \St\nBu
M  SBV   4  16   -0.4125   -0.7145
M  END
>  <MOL_ID>
molbank-2017-M963-s002

>  <DOI>
10.3390/M963

$$$$

File : molbank-2017-M963-s002-mod.mol

 60 64  0  0  0  0  0  0  0  0999 V2000
    0.4818    1.3025   -1.2953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6676    0.2928   -1.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7986    0.8527   -0.5242 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7563    0.5974   -1.1050 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0877    0.1921    3.7068 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1785   -0.5223    3.9174 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3362    0.4779    3.9077 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4372   -0.0554    3.0945 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0043    0.9866    2.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2452    0.4124    0.8305 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6494    1.3543   -0.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3976   -0.1588    0.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5597    0.4215    1.7632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9622   -0.5466    2.7863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3880    2.0388    0.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4748   -0.6569    3.9428 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3790   -1.5163    3.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0317    3.1507   -0.7138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9930    3.6696   -1.5609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6662    4.6895   -2.4349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3782    5.1908   -2.4615 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5829    4.6725   -1.6137 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2550    3.6556   -0.7367 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5620   -0.9985    2.6040 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3913   -1.7869    1.8285 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0379   -3.0933    1.5466 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8554   -3.6114    2.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0281   -2.8243    2.8198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7656    0.4496    4.9843 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5347   -0.7619   -0.5939 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8224   -1.5815   -1.6389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0714    1.5777    5.7030 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2833   -1.5905   -2.9471 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6255   -2.3466   -3.9068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4862   -3.0881   -3.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9440   -3.0771   -2.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2870   -2.3291   -1.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3488    2.8932    5.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7082    3.9296    6.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2037    3.6493    7.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4788    2.3369    7.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1623    1.3026    6.7064 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3771   -0.8598   -3.2885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2461    3.1665    4.3782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1578   -3.8862   -1.8744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8517   -5.3754   -2.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5235   -3.6057   -0.4155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3305   -3.4991   -2.7776 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1233   -2.3582   -5.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1740   -3.1890   -6.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1775   -0.9252   -5.8623 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5239   -2.9725   -5.3743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0069    5.3600    5.6568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1736    6.2972    6.5332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6561    5.5913    4.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4941    5.6436    5.8772 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4749    2.0339    8.4520 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0028    2.6633    9.7642 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5940    0.5186    8.6271 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8392    2.6120    8.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
 45 46  1  0
 45 47  1  0
 45 48  1  0
 36 45  1  0
 49 50  1  0
 49 51  1  0
 49 52  1  0
 34 49  1  0
 53 54  1  0
 53 55  1  0
 53 56  1  0
 39 53  1  0
 57 58  1  0
 57 59  1  0
 57 60  1  0
 41 57  1  0
  1  2  1  0
  2  3  1  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  4  1  0
  3 12  1  0
 12 13  1  0
 13 14  1  0
 14  5  1  0
  3 15  1  0
  8 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 17 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 17  1  0
  5 29  1  0
  4 30  1  0
 30 31  1  0
 29 32  1  0
 31 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 31  1  0
 32 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 32  1  0
 33 43  1  0
 38 44  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  45  46  47  48
M  SBL   1  1   4
M  SMT   1 \S^t\nBu
M  SBV   1   4    0.4125    0.7145
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  4  49  50  51  52
M  SBL   2  1   8
M  SMT   2 \S^t\nBu
M  SBV   2   8    0.4125   -0.7145
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  4  53  54  55  56
M  SBL   3  1  12
M  SMT   3 \St\nBu
M  SBV   3  12   -0.4125    0.7145
M  STY  1   4 SUP
M  SLB  1   4   4
M  SAL   4  4  57  58  59  60
M  SBL   4  1  16
M  SMT   4 \St\nBu
M  SBV   4  16   -0.4125   -0.7145
M  END
>  <MOL_ID>
molbank-2017-M963-s002-mod

>  <DOI>
10.3390/M963

$$$$

File : molbank-2017-M961-s001.mol

  0  0  0  0  0  0  0  0  0  0999 V2000
M  END
>  <MOL_ID>
molbank-2017-M961-s001

>  <DOI>
10.3390/M961

$$$$

File : molbank-2017-M961-s001-mod.mol

  0  0  0  0  0  0  0  0  0  0999 V2000
M  END
>  <MOL_ID>
molbank-2017-M961-s001-mod

>  <DOI>
10.3390/M961

$$$$

File : molbank-2017-M959-s001.mol

 28 31  0  0  0  0  0  0  0  0999 V2000
   -0.3466    2.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3753    1.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5706    1.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8690    1.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9519    1.7670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1471    2.0872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1435    1.8737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4216    1.2292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8418   -0.1594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5394    2.4814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5394    3.3064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0280   -0.8426    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5801   -0.2295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1676    0.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6394    0.3135    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7256   -0.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1545   -2.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4401   -1.7444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4401   -0.9195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1545   -0.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8690   -0.9195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8690   -1.7444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4005   -0.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0573    0.4549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7360   -1.0694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1606   -2.1314    0.0000 Pd  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3398   -3.3064    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9457   -2.4480    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1
  2  3  1  1
  4  3  1  1
  1  5  1  0
  5  6  1  0
  6  4  1  0
  1  7  1  0
  2  8  1  0
  4  9  1  4
  5 10  1  0
 10 11  1  0
 12 16  2  0
 13 12  1  0
 14 13  2  0
 15 14  1  0
 16 15  1  0
 19 16  1  0
 17 22  1  0
 18 17  2  0
 19 18  1  0
 20 19  2  0
 21 20  1  0
 22 21  2  0
 13 23  1  0
 23 24  1  0
 23 25  2  0
  3 24  1  0
 18 26  1  0
 12 26  1  0
 26 27  1  0
 26 28  1  0
M  END
>  <MOL_ID>
molbank-2017-M959-s001

>  <DOI>
10.3390/M959

$$$$

File : molbank-2017-M959-s001-mod.mol

 28 31  0  0  0  0  0  0  0  0999 V2000
    1.9011    1.4253   -1.5166 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2249    1.8709   -0.2164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1314    1.1698   -0.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9775    1.4912   -1.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9765    1.7368   -2.6963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2776    1.0793   -2.5034 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1349    2.1279   -1.6784 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0488    1.5175    0.8964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2204    2.8982   -1.3858 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6189    1.2404   -3.9931 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8123    1.6336   -5.1053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5869    0.5592    3.9999 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4091    1.3237    2.8688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9436    2.5807    2.9971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5423    2.5682    4.6789 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4618    1.1925    5.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2949   -1.0033    6.5007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5689   -0.0525    5.7658 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6389    0.8328    6.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7281    1.1570    7.4874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1403    0.2963    8.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5103   -0.9130    7.8179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7451    0.8666    1.7074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8195    1.6435    1.1106 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0093   -0.2293    1.2463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2863   -0.7456    4.1952 Pd  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1165   -2.6534    4.4796 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0967   -0.7263    2.6150 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  4  3  1  0
  1  5  1  0
  5  6  1  0
  6  4  1  0
  1  7  1  0
  2  8  1  0
  4  9  1  0
  5 10  1  0
 10 11  1  0
 12 16  2  0
 13 12  1  0
 14 13  2  0
 15 14  1  0
 16 15  1  0
 19 16  1  0
 17 22  1  0
 18 17  2  0
 19 18  1  0
 20 19  2  0
 21 20  1  0
 22 21  2  0
 13 23  1  0
 23 24  1  0
 23 25  2  0
  3 24  1  0
 18 26  1  0
 12 26  1  0
 26 27  1  0
 26 28  1  0
M  END
>  <MOL_ID>
molbank-2017-M959-s001-mod

>  <DOI>
10.3390/M959

$$$$

File : molbank-2017-M958-s002.mol

 30 32  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9784    4.3307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    5.3711    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2151    6.5835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8457    6.2924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6478    7.9150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7110    8.9554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3416    8.6643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9089    7.3328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  1  7  1  0  0  0  0
  1  3  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 11 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 23  1  0  0  0  0
 19 20  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 23 27  2  0  0  0  0
 22 24  2  0  0  0  0
 12 28  2  0  0  0  0
 12 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2017-M958-s002

>  <DOI>
10.3390/M958

$$$$

File : molbank-2017-M958-s002-mod.mol

 30 32  0  0  0  0  0  0  0  0999 V2000
   -0.0180    1.4742    0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2343    2.1586    0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2459    3.5381    0.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0555    4.2431    0.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1536    3.5708    0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1794    2.1915    0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1558   -0.6938    0.0094 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1360   -2.1586    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4750   -2.6603    1.3397 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2797   -3.1581    2.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4218   -2.0099    2.7124 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0628   -0.5974   -0.0113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -2.6692   -0.9965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7714   -3.1151   -2.0562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4536   -2.6286   -0.7082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3665   -3.1373   -1.7162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6925   -4.1943    3.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2833   -5.3972    2.3916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5859   -5.6262    2.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7424   -6.8207    1.5131 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5129   -7.4044    1.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5445   -6.5354    1.8396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1061   -8.5919    0.7051 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2345   -8.9056    0.6486 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1853   -8.0480    1.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8082   -6.8727    1.7707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0278   -0.8917    2.6268 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5461   -2.2295    3.4120 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1680   -1.0770    4.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  1  7  1  0  0  0  0
  1  3  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 11 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 23  1  0  0  0  0
 19 20  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 23 27  2  0  0  0  0
 22 24  2  0  0  0  0
 12 28  2  0  0  0  0
 12 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2017-M958-s002-mod

>  <DOI>
10.3390/M958

$$$$

File : molbank-2017-M957-s001.mol

 43 44  0  0  0  0  0  0  0  0999 V2000
    1.0902    1.5517    8.6379 P      0
    2.5510    1.3879    8.8515 O      0
    0.5045    0.9210    7.0399 C      0
    0.1090    1.7890    6.0003 C      0
   -0.3627    1.2430    4.8099 C      0
   -0.6320    1.8290    4.1125 H      0
   -0.4546   -0.1267    4.6048 C      0
   -0.0159   -0.9640    5.6222 C      0
   -0.0482   -1.9041    5.4887 H      0
    0.4671   -0.4739    6.8271 C      0
    0.1758    3.3018    6.0928 C      0
    0.1458    3.6859    5.1916 H      0
    1.0107    3.5659    6.5327 H      0
   -0.5862    3.6313    6.6136 H      0
   -0.9889   -0.7093    3.3218 C      0
   -1.1745    0.0139    2.6870 H      0
   -1.8154   -1.2024    3.5062 H      0
   -0.3238   -1.3183    2.9379 H      0
    0.9609   -1.4597    7.8581 C      0
    1.0569   -2.3435    7.4456 H      0
    0.3171   -1.5115    8.5952 H      0
    1.8292   -1.1642    8.2031 H      0
   -0.0010    0.8996    9.9352 C      0
   -1.3716    1.2564    9.8993 C      0
   -2.2243    0.7781   10.8832 C      0
   -3.1409    1.0273   10.8550 H      0
   -1.7908   -0.0498   11.9036 C      0
   -0.4458   -0.3795   11.9360 C      0
   -0.1313   -0.9436   12.6327 H      0
    0.4683    0.0837   10.9844 C      0
   -1.9620    2.1634    8.8509 C      0
   -1.7461    1.8168    7.9601 H      0
   -1.5879    3.0641    8.9501 H      0
   -2.9348    2.1999    8.9607 H      0
   -2.7550   -0.5563   12.9449 C      0
   -3.3916   -1.1731   12.5279 H      0
   -3.2404    0.2001   13.3357 H      0
   -2.2588   -1.0245   13.6485 H      0
    1.9168   -0.3028   11.1794 C      0
    2.2930   -0.5999   10.3249 H      0
    1.9750   -1.0301   11.8332 H      0
    2.4201    0.4720   11.5064 H      0
    0.7356    2.8199    8.6233 H      0
  1  2  1
  1  3  1
  1 23  1
  1 43  1
  3  4  1
  3 10  1
  4  5  1
  4 11  1
  5  6  1
  5  7  1
  7  8  1
  7 15  1
  8  9  1
  8 10  1
 10 19  1
 11 12  1
 11 13  1
 11 14  1
 15 16  1
 15 17  1
 15 18  1
 19 20  1
 19 21  1
 19 22  1
 23 24  1
 23 30  1
 24 25  1
 24 31  1
 25 26  1
 25 27  1
 27 28  1
 27 35  1
 28 29  1
 28 30  1
 30 39  1
 31 32  1
 31 33  1
 31 34  1
 35 36  1
 35 37  1
 35 38  1
 39 40  1
 39 41  1
 39 42  1
M  END
>  <MOL_ID>
molbank-2017-M957-s001

>  <DOI>
10.3390/M957

$$$$

File : molbank-2017-M957-s001-mod.mol

 43 44  0  0  0  0  0  0  0  0999 V2000
    0.0482   -0.7100    0.3289 P      0
   -1.1807    0.1922    1.1252 O      0
    1.3843   -1.6910   -0.5368 C      0
    1.5869   -1.1403   -1.9498 C      0
    2.6800   -1.9429   -2.6582 C      0
    2.8243   -1.5506   -3.6648 H      0
    3.9880   -1.8265   -1.8731 C      0
    3.7855   -2.3772   -0.4601 C      0
    4.7174   -2.2942    0.0993 H      0
    2.6924   -1.5745    0.2483 C      0
    0.2788   -1.2568   -2.7349 C      0
   -0.4628   -0.5819   -2.3075 H      0
    0.4554   -0.9897   -3.7768 H      0
   -0.0880   -2.2817   -2.6798 H      0
    5.0812   -2.6291   -2.5814 C      0
    5.2255   -2.2367   -3.5881 H      0
    6.0131   -2.5461   -2.0221 H      0
    4.7838   -3.6762   -2.6387 H      0
    3.1098   -0.1048    0.3287 C      0
    2.3970    0.4421    0.9460 H      0
    4.1035   -0.0330    0.7709 H      0
    3.1262    0.3236   -0.6735 H      0
    0.1593   -1.8579    1.8010 C      0
    0.0061   -1.0495    3.0909 C      0
    0.0970   -1.9887    4.2952 C      0
   -0.0121   -1.4127    5.2142 H      0
   -1.0179   -3.0332    4.2127 C      0
   -0.8648   -3.8417    2.9228 C      0
   -1.6590   -4.5859    2.8640 H      0
   -0.9556   -2.9025    1.7184 C      0
    1.1210   -0.0049    3.1734 C      0
    0.9736    0.7460    2.3972 H      0
    1.0979    0.4747    4.1520 H      0
    2.0859   -0.4912    3.0299 H      0
   -0.9270   -3.9724    5.4171 C      0
   -1.0361   -3.3964    6.3360 H      0
   -1.7213   -4.7166    5.3582 H      0
    0.0410   -4.4733    5.4150 H      0
   -2.3145   -2.1994    1.7213 C      0
   -2.3792   -1.5303    0.8633 H      0
   -3.1087   -2.9436    1.6625 H      0
   -2.4236   -1.6234    2.6402 H      0
   -0.8829   -1.0099   -0.7683 H      0
  1  2  1
  1  3  1
  1 23  1
  1 43  1
  3  4  1
  3 10  1
  4  5  1
  4 11  1
  5  6  1
  5  7  1
  7  8  1
  7 15  1
  8  9  1
  8 10  1
 10 19  1
 11 12  1
 11 13  1
 11 14  1
 15 16  1
 15 17  1
 15 18  1
 19 20  1
 19 21  1
 19 22  1
 23 24  1
 23 30  1
 24 25  1
 24 31  1
 25 26  1
 25 27  1
 27 28  1
 27 35  1
 28 29  1
 28 30  1
 30 39  1
 31 32  1
 31 33  1
 31 34  1
 35 36  1
 35 37  1
 35 38  1
 39 40  1
 39 41  1
 39 42  1
M  END
>  <MOL_ID>
molbank-2017-M957-s001-mod

>  <DOI>
10.3390/M957

$$$$

File : molbank-2017-M955-s002.mol

 33 34  0  0  0  0  0  0  0  0999 V2000
   -2.6379    2.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3190    1.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3190    1.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6379    2.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3190    0.0540    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3190    0.0540    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7901   -0.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7901   -0.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7831    0.4237   -0.8659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2542    0.0295   -0.8659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7323   -1.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7392   -1.8925    0.8659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2681   -1.4983    0.8659 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2825   -1.4445    0.9260 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7536   -1.8387    0.9260 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7323   -1.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2398   -0.0243   -0.9260 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7687    0.3699   -0.9260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0216    1.7427   -0.8659 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3745    1.8410   -0.9260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3406    2.5042   -0.8659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4927    1.3485   -0.8659 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6935    2.6025   -0.9260 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8456    1.4469   -0.9260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1912   -2.5752    0.8659 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2056   -2.5214    0.9260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7142   -2.5752    0.8659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2681   -3.6521    0.8659 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7286   -2.5214    0.9260 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2825   -3.5984    0.9260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0769    3.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7615    3.6521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  2  6  2  0
  4  7  2  0
  6  8  1  0
  7  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  8  1  0
  9 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19  9  1  0
 10 20  1  0
 19 21  1  0
 20 22  1  0
 20 23  1  0
 21 24  1  0
 21 25  1  0
 14 26  1  0
 15 27  1  0
 26 28  1  0
 26 29  1  0
 27 30  1  0
 27 31  1  0
  3 32  1  0
  3 33  1  0
M  END
>  <MOL_ID>
molbank-2017-M955-s002

>  <DOI>
10.3390/M955

$$$$

File : molbank-2017-M954-s001.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 0.357235 -1.349243 0.000000 0
M  V30 2 C 0.357235 -2.174243 0.000000 0
M  V30 3 N 1.071706 -2.586743 0.000000 0
M  V30 4 C 1.786177 -2.174243 0.000000 0
M  V30 5 N 1.786177 -1.349243 0.000000 0
M  V30 6 C 1.071706 -0.936743 0.000000 0
M  V30 7 C -0.357235 -2.586743 0.000000 0
M  V30 8 C -0.357235 -0.936743 0.000000 0
M  V30 9 O -0.357235 -0.111743 0.000000 0
M  V30 10 O -1.071706 -1.349243 0.000000 0
M  V30 11 C -1.786178 -0.936743 0.000000 0
M  V30 12 C -2.500648 -1.349243 0.000000 0
M  V30 13 O 2.500648 -2.586743 0.000000 0
M  V30 14 C 1.071706 -0.111743 0.000000 0
M  V30 15 C 1.739145 0.373180 0.000000 0
M  V30 16 C 1.484206 1.157802 0.000000 0
M  V30 17 C 0.659206 1.157802 0.000000 0
M  V30 18 O 0.404267 0.373180 0.000000 0
M  V30 19 C 0.246706 1.872272 0.000000 0
M  V30 20 O -0.578294 1.872272 0.000000 0
M  V30 21 C -0.990794 2.586743 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 3 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 1 6 1
M  V30 7 1 2 7
M  V30 8 1 1 8
M  V30 9 2 8 9
M  V30 10 1 8 10
M  V30 11 1 10 11
M  V30 12 1 11 12
M  V30 13 2 4 13
M  V30 14 1 6 14
M  V30 15 2 14 15
M  V30 16 1 15 16
M  V30 17 2 16 17
M  V30 18 1 17 18
M  V30 19 1 18 14
M  V30 20 1 17 19
M  V30 21 1 19 20
M  V30 22 1 20 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2017-M954-s001

>  <DOI>
10.3390/M954

$$$$

File : molbank-2017-M954-s001-mod.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 0.357235 -1.349243 0.000000 0
M  V30 2 C 0.357235 -2.174243 0.000000 0
M  V30 3 N 1.071706 -2.586743 0.000000 0
M  V30 4 C 1.786177 -2.174243 0.000000 0
M  V30 5 N 1.786177 -1.349243 0.000000 0
M  V30 6 C 1.071706 -0.936743 0.000000 0
M  V30 7 C -0.357235 -2.586743 0.000000 0
M  V30 8 C -0.357235 -0.936743 0.000000 0
M  V30 9 O -0.357235 -0.111743 0.000000 0
M  V30 10 O -1.071706 -1.349243 0.000000 0
M  V30 11 C -1.786178 -0.936743 0.000000 0
M  V30 12 C -2.500648 -1.349243 0.000000 0
M  V30 13 O 2.500648 -2.586743 0.000000 0
M  V30 14 C 1.071706 -0.111743 0.000000 0
M  V30 15 C 1.739145 0.373180 0.000000 0
M  V30 16 C 1.484206 1.157802 0.000000 0
M  V30 17 C 0.659206 1.157802 0.000000 0
M  V30 18 O 0.404267 0.373180 0.000000 0
M  V30 19 C 0.246706 1.872272 0.000000 0
M  V30 20 O -0.578294 1.872272 0.000000 0
M  V30 21 C -0.990794 2.586743 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 3 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 1 6 1
M  V30 7 1 2 7
M  V30 8 1 1 8
M  V30 9 2 8 9
M  V30 10 1 8 10
M  V30 11 1 10 11
M  V30 12 1 11 12
M  V30 13 2 4 13
M  V30 14 1 6 14
M  V30 15 2 14 15
M  V30 16 1 15 16
M  V30 17 2 16 17
M  V30 18 1 17 18
M  V30 19 1 18 14
M  V30 20 1 17 19
M  V30 21 1 19 20
M  V30 22 1 20 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2017-M954-s001-mod

>  <DOI>
10.3390/M954

$$$$

File : molbank-2017-M953-s001.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 20 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C -0.355648 -0.777544 0.000000 0 CHG=-1
M  V30 2 C -0.142122 -1.574433 0.000000 0
M  V30 3 C 0.654766 -1.360907 0.000000 0
M  V30 4 C 0.441241 -0.564019 0.000000 0
M  V30 5 N -1.067639 -0.366476 0.000000 0 CHG=1
M  V30 6 C 0.852309 0.147972 0.000000 0
M  V30 7 O 1.366756 -1.771975 0.000000 0
M  V30 8 O -0.553190 -2.286424 0.000000 0
M  V30 9 C -1.067639 0.458524 0.000000 0
M  V30 10 C -1.782110 0.871024 0.000000 0
M  V30 11 C -2.496580 0.458524 0.000000 0
M  V30 12 C -2.496580 -0.366476 0.000000 0
M  V30 13 C -1.782110 -0.778976 0.000000 0
M  V30 14 C 1.674444 0.147972 0.000000 0
M  V30 15 N 2.496580 0.147972 0.000000 0
M  V30 16 C 0.441241 0.859962 0.000000 0
M  V30 17 O 0.852309 1.571953 0.000000 0
M  V30 18 O -0.380895 0.859962 0.000000 0
M  V30 19 C 0.439809 2.286424 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 3 4
M  V30 4 1 4 1
M  V30 5 1 1 5
M  V30 6 2 4 6
M  V30 7 2 3 7
M  V30 8 2 2 8
M  V30 9 2 5 9
M  V30 10 1 9 10
M  V30 11 2 10 11
M  V30 12 1 11 12
M  V30 13 2 12 13
M  V30 14 1 13 5
M  V30 15 1 6 14
M  V30 16 3 14 15
M  V30 17 1 6 16
M  V30 18 1 16 17
M  V30 19 2 16 18
M  V30 20 1 17 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2017-M953-s001

>  <DOI>
10.3390/M953

$$$$

File : molbank-2017-M953-s001-mod.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 20 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C -0.355648 -0.777544 0.000000 0 CHG=-1
M  V30 2 C -0.142122 -1.574433 0.000000 0
M  V30 3 C 0.654766 -1.360907 0.000000 0
M  V30 4 C 0.441241 -0.564019 0.000000 0
M  V30 5 N -1.067639 -0.366476 0.000000 0 CHG=1
M  V30 6 C 0.852309 0.147972 0.000000 0
M  V30 7 O 1.366756 -1.771975 0.000000 0
M  V30 8 O -0.553190 -2.286424 0.000000 0
M  V30 9 C -1.067639 0.458524 0.000000 0
M  V30 10 C -1.782110 0.871024 0.000000 0
M  V30 11 C -2.496580 0.458524 0.000000 0
M  V30 12 C -2.496580 -0.366476 0.000000 0
M  V30 13 C -1.782110 -0.778976 0.000000 0
M  V30 14 C 1.674444 0.147972 0.000000 0
M  V30 15 N 2.496580 0.147972 0.000000 0
M  V30 16 C 0.441241 0.859962 0.000000 0
M  V30 17 O 0.852309 1.571953 0.000000 0
M  V30 18 O -0.380895 0.859962 0.000000 0
M  V30 19 C 0.439809 2.286424 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 3 4
M  V30 4 1 4 1
M  V30 5 1 1 5
M  V30 6 2 4 6
M  V30 7 2 3 7
M  V30 8 2 2 8
M  V30 9 2 5 9
M  V30 10 1 9 10
M  V30 11 2 10 11
M  V30 12 1 11 12
M  V30 13 2 12 13
M  V30 14 1 13 5
M  V30 15 1 6 14
M  V30 16 3 14 15
M  V30 17 1 6 16
M  V30 18 1 16 17
M  V30 19 2 16 18
M  V30 20 1 17 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2017-M953-s001-mod

>  <DOI>
10.3390/M953

$$$$

File : molbank-2017-M950-s002.mol

 34 37  0  0  0  0  0  0  0  0999 V2000
   11.0367    8.2693   10.1958 Ru     0
   13.2562    7.6217    9.5512 Cl     0
   12.4319    9.4407   12.5484 O      0
   11.4869   10.9009    8.8446 O      0
   10.7455    6.4025   11.1449 O      0
   10.1833    7.3842    8.4583 N      0
    9.0064    8.4761   10.5623 N      0
    9.3508    9.5634   12.6001 N      0
   11.8435    9.0265   11.7527 C      0
   11.2684    9.9118    9.3538 C      0
   10.8399    6.9341    7.4207 C      0
   10.2415    6.4079    6.2904 C      0
    8.8172    6.3807    6.2639 C      0
    8.1364    6.8586    7.3701 C      0
    8.8470    7.3601    8.4438 C      0
    8.1845    7.9213    9.6692 C      0
    6.7932    7.8577    9.8208 C      0
    6.2506    8.3641   10.9920 C      0
    7.0646    8.9219   11.9658 C      0
    6.6325    9.4827   13.1851 C      0
    7.4989   10.0583   14.0421 C      0
    8.8397   10.0611   13.6931 C      0
    8.4771    8.9847   11.7082 C      0
   10.7576    5.6455   10.5743 H      0
   11.2074    6.2785   11.9586 H      0
   11.7682    6.9697    7.4436 H      0
   10.7465    6.0857    5.5779 H      0
    8.3589    6.0514    5.5249 H      0
    7.2066    6.8420    7.3906 H      0
    6.2524    7.4898    9.1588 H      0
    5.3311    8.3275   11.1268 H      0
    5.7292    9.4547   13.4030 H      0
    7.2071   10.4397   14.8390 H      0
    9.4308   10.4544   14.2937 H      0
  1  2  1
  1  5  1
  1  6  1
  1  7  1
  1  9  1
  1 10  1
  3  9  1
  4 10  1
  5 24  1
  5 25  1
  6 11  1
  6 15  1
  7 16  1
  7 23  1
  8 22  1
  8 23  1
 11 12  1
 11 26  1
 12 13  1
 12 27  1
 13 14  1
 13 28  1
 14 15  1
 14 29  1
 15 16  1
 16 17  1
 17 18  1
 17 30  1
 18 19  1
 18 31  1
 19 20  1
 19 23  1
 20 21  1
 20 32  1
 21 22  1
 21 33  1
 22 34  1
M  END
>  <MOL_ID>
molbank-2017-M950-s002

>  <DOI>
10.3390/M950

$$$$

File : molbank-2017-M950-s002-mod.mol

 34 37  0  0  0  0  0  0  0  0999 V2000
   -1.8614   -0.6916    0.0161 Ru     0
   -3.0771    1.3998   -0.0266 Cl     0
   -0.3094    1.6454    0.1130 O      0
   -0.9547    0.3674    2.4564 O      0
   -1.8690   -0.7341   -1.8236 O      0
   -3.6525   -1.8187    0.0483 N      0
   -0.9672   -2.6171    0.0561 N      0
    1.2359   -1.7173   -0.2710 N      0
   -0.1055    0.2365   -0.0118 C      0
   -1.8543   -0.6474    2.0058 C      0
   -4.5971   -1.4114    1.0836 C      0
   -5.8781   -2.2390    0.8971 C      0
   -5.5720   -3.7369    0.9502 C      0
   -4.4743   -4.0951   -0.0685 C      0
   -3.2654   -3.2324    0.2675 C      0
   -2.0039   -3.5265   -0.5178 C      0
   -1.5143   -4.9610   -0.3591 C      0
   -0.2036   -5.1209   -1.1413 C      0
    0.8232   -4.1019   -0.6453 C      0
    2.0955   -4.1905   -1.4907 C      0
    3.0949   -3.1380   -1.0022 C      0
    2.4554   -1.7507   -1.0888 C      0
    0.2460   -2.6852   -0.7574 C      0
   -1.8732   -0.7574   -2.8333 H      0
   -2.8466   -0.9876   -1.8137 H      0
   -4.1735   -1.6068    2.0666 H      0
   -6.5867   -1.9899    1.6889 H      0
   -5.2341   -3.9993    1.9537 H      0
   -4.2121   -5.1453    0.0226 H      0
   -1.3391   -5.1742    0.6944 H      0
    0.1862   -6.1284   -0.9935 H      0
    2.5325   -5.1833   -1.3884 H      0
    3.3683   -3.3482    0.0317 H      0
    2.2028   -1.5315   -2.1264 H      0
  1  2  1
  1  5  1
  1  6  1
  1  7  1
  1  9  1
  1 10  1
  3  9  1
  4 10  1
  5 24  1
  5 25  1
  6 11  1
  6 15  1
  7 16  1
  7 23  1
  8 22  1
  8 23  1
 11 12  1
 11 26  1
 12 13  1
 12 27  1
 13 14  1
 13 28  1
 14 15  1
 14 29  1
 15 16  1
 16 17  1
 17 18  1
 17 30  1
 18 19  1
 18 31  1
 19 20  1
 19 23  1
 20 21  1
 20 32  1
 21 22  1
 21 33  1
 22 34  1
M  END
>  <MOL_ID>
molbank-2017-M950-s002-mod

>  <DOI>
10.3390/M950

$$$$

File : molbank-2017-M950-s001.mol

 34 37  0  0  0  0  0  0  0  0999 V2000
   11.0367    8.2693   10.1958 Ru     0
   13.2562    7.6217    9.5512 Cl     0
   12.4319    9.4407   12.5484 O      0
   11.4869   10.9009    8.8446 O      0
   10.7455    6.4025   11.1449 O      0
   10.1833    7.3842    8.4583 N      0
    9.0064    8.4761   10.5623 N      0
    9.3508    9.5634   12.6001 N      0
   11.8435    9.0265   11.7527 C      0
   11.2684    9.9118    9.3538 C      0
   10.8399    6.9341    7.4207 C      0
   10.2415    6.4079    6.2904 C      0
    8.8172    6.3807    6.2639 C      0
    8.1364    6.8586    7.3701 C      0
    8.8470    7.3601    8.4438 C      0
    8.1845    7.9213    9.6692 C      0
    6.7932    7.8577    9.8208 C      0
    6.2506    8.3641   10.9920 C      0
    7.0646    8.9219   11.9658 C      0
    6.6325    9.4827   13.1851 C      0
    7.4989   10.0583   14.0421 C      0
    8.8397   10.0611   13.6931 C      0
    8.4771    8.9847   11.7082 C      0
   10.7576    5.6455   10.5743 H      0
   11.2074    6.2785   11.9586 H      0
   11.7682    6.9697    7.4436 H      0
   10.7465    6.0857    5.5779 H      0
    8.3589    6.0514    5.5249 H      0
    7.2066    6.8420    7.3906 H      0
    6.2524    7.4898    9.1588 H      0
    5.3311    8.3275   11.1268 H      0
    5.7292    9.4547   13.4030 H      0
    7.2071   10.4397   14.8390 H      0
    9.4308   10.4544   14.2937 H      0
  1  2  1
  1  5  1
  1  6  1
  1  7  1
  1  9  1
  1 10  1
  3  9  1
  4 10  1
  5 24  1
  5 25  1
  6 11  1
  6 15  1
  7 16  1
  7 23  1
  8 22  1
  8 23  1
 11 12  1
 11 26  1
 12 13  1
 12 27  1
 13 14  1
 13 28  1
 14 15  1
 14 29  1
 15 16  1
 16 17  1
 17 18  1
 17 30  1
 18 19  1
 18 31  1
 19 20  1
 19 23  1
 20 21  1
 20 32  1
 21 22  1
 21 33  1
 22 34  1
M  END
>  <MOL_ID>
molbank-2017-M950-s001

>  <DOI>
10.3390/M950

$$$$

File : molbank-2017-M950-s001-mod.mol

 23 26  0  0  0  0  0  0  0  0999 V2000
    0.0021   -0.0041    0.0020 Ru  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0229    1.8347    0.0121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0522    0.1460    3.6795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9287   -0.6197    3.6658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0016   -0.3395    2.6004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4734   -0.0324    1.5059 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1398   -1.4768    3.9034 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7867   -1.3503    2.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2104   -0.6297    1.6326 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1663   -0.0028    1.7699 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3309   -0.4359    2.7971 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8630   -1.0150    3.9955 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9340    0.0260   -1.4508 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.1635    1.1787    2.6343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2754    1.0925    1.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2865    2.0156    0.6114 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1383    3.0265    0.6443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0624    3.1572    1.6681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0821    2.2194    2.6859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2931   -0.0137   -1.5021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1368    0.7331   -2.4382 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0252   -1.9947   -0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0222   -2.5942   -1.0544 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  7 12  1  0
  5 11  1  0
 10  1  1  0
  1 13  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 14 19  1  0
 14 15  2  0
 14  3  1  0
 15  6  1  0
  1 20  1  0
 20 21  2  0
  1 22  1  0
 22 23  2  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  20  21
M  SBL   1  1  23
M  SMT   1 CO
M  SBV   1  23   -0.6582   -0.3386
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  22  23
M  SBL   2  1  25
M  SMT   2 CO
M  SBV   2  25    0.0004   -0.7980
M  END
>  <MOL_ID>
molbank-2017-M950-s001-mod

>  <DOI>
10.3390/M950

$$$$

File : molbank-2017-M949-s002.mol

 45 49  0  0  0  0  0  0  0  0  1 V2000
   19.2696   -5.3821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7268   -6.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7186   -7.4943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8744   -6.8270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5969   -5.5216    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.0936   -7.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4213   -6.8788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1734   -6.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5282   -5.8870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3926   -7.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2228   -6.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5321   -8.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7515   -8.9984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8312   -8.2139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6917   -6.8866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4723   -6.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2791   -5.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9899   -5.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6445   -6.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5882   -7.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8773   -7.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8909  -10.3258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.0505   -8.7568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2428   -9.0883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3553   -7.2008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0462   -4.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7714   -6.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9907   -6.6450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7569   -4.9680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.9344   -5.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3361   -7.9341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6252   -8.2796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5690   -7.3359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.2235   -6.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8132   -4.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5240   -4.3697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1786   -5.6588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1223   -6.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4115   -6.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1865  -10.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1672   -5.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9707   -9.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7769   -7.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5803   -3.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1102  -10.8686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 21 11  1  0  0  0  0
 17 11  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 20 24  1  0  0  0  0
 19 25  1  0  0  0  0
 18 26  1  0  0  0  0
 15 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  1  0  0  0  0
 30 28  1  0  0  0  0
 28 31  1  0  0  0  0
 30 34  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 29 35  1  0  0  0  0
 29 39  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 24 40  1  0  0  0  0
 34 41  1  0  0  0  0
 32 42  1  0  0  0  0
 38 43  1  0  0  0  0
 36 44  1  0  0  0  0
 22 45  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2017-M949-s002

>  <DOI>
10.3390/M949

$$$$

File : molbank-2017-M949-s002-mod.mol

 45 49  0  0  0  0  0  0  0  0  1 V2000
   -0.0158    1.3155    0.0093 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3432   -0.4294   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1368    0.6978   -0.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3041    1.7824   -0.0008 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6046    0.7282   -0.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1820   -0.8832    0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2531    1.9071   -0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4136   -0.3500    0.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7254    1.9376   -0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5968   -1.2285    0.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4513    0.7424   -0.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8325    0.7772   -0.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4992    2.0011   -0.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7799    3.1869   -0.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4009    3.1611   -0.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8798   -0.6754    0.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9858   -1.4996    0.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8281   -2.8775    0.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5515   -3.4363    0.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4385   -2.6174    0.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5417   -0.3832   -0.0794 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8582    2.0327   -0.0781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4011   -4.7879    0.0341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9217   -3.6851    0.0536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3690   -0.9014    0.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5069    4.5070   -0.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9421    4.8280   -1.4171 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9042   -0.9294    1.4264 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4423    6.2080   -1.5000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8544    4.6093   -2.3817 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3674    4.8977   -3.7951 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8781    6.2325   -3.8484 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9393    6.4803   -2.9223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1444   -0.1458    1.5229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6985   -0.2508    2.9462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7041    0.1930    3.8734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4831   -0.5487    3.8071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9066   -0.4468    2.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0640   -5.2919    0.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3869    7.9389   -3.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4820    3.9099   -4.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4809    0.0263    4.8099 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9451    0.6268    3.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7936   -1.6007   -0.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 21 11  1  0  0  0  0
 17 11  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 20 24  1  0  0  0  0
 19 25  1  0  0  0  0
 18 26  1  0  0  0  0
 15 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  1  0  0  0  0
 30 28  1  0  0  0  0
 28 31  1  0  0  0  0
 30 34  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 29 35  1  0  0  0  0
 29 39  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 24 40  1  0  0  0  0
 34 41  1  0  0  0  0
 32 42  1  0  0  0  0
 38 43  1  0  0  0  0
 36 44  1  0  0  0  0
 22 45  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2017-M949-s002-mod

>  <DOI>
10.3390/M949

$$$$

File : molbank-2017-M948-s002.mol

 50 53  0  0  0  0  0  0  0  0999 V2000
    7.2370    4.4902    4.2108 N      0
    6.3733    5.3670    4.4169 N      0
    8.3710    4.9760    3.3112 C      0
    8.0569    6.4728    3.1456 C      0
    6.7021    6.6470    3.7918 C      0
    5.5389    7.4309    3.2651 C      0
    5.8514    8.3001    2.9387 H      0
    4.8854    7.5675    3.9827 H      0
    5.1188    6.9379    2.5294 H      0
    9.0939    9.3689    0.8162 C      0
    9.3627    8.8376    0.0382 H      0
    9.6703   10.1582    0.8877 H      0
    8.1622    9.6532    0.7123 H      0
   10.7096    8.1833    2.3110 C      0
   10.8005    7.6411    3.1224 H      0
   11.2223    9.0126    2.4125 H      0
   11.0505    7.6800    1.5427 H      0
    6.8325    4.4423    1.3342 C      0
    6.1377    4.0404    1.8971 H      0
    6.8299    4.0109    0.4546 H      0
    6.6547    5.4005    1.2289 H      0
    9.3333    2.3330    4.6903 C      0
    8.9427    2.6169    5.5433 H      0
    9.7891    1.4741    4.8095 H      0
    8.6229    2.2353    4.0221 H      0
   11.4608    3.5216    5.2649 C      0
   12.1319    4.1616    4.9479 H      0
   11.8833    2.6490    5.4073 H      0
   11.0789    3.8402    6.1088 H      0
    7.9419    7.2651    4.4289 C      0
    8.2073    6.8417    5.2677 H      0
    8.1556    8.7260    4.3339 C      0
    7.8635    9.2429    5.1114 H      0
    8.7288    9.2970    3.2836 C      0
    8.9027   10.2494    3.2799 H      0
    9.2307    8.5215    2.0849 C      0
    8.4184    7.2299    1.8805 C      0
    7.5736    7.4768    1.3888 H      0
    8.9385    6.6291    1.2755 H      0
    8.1840    4.2490    1.9861 C      0
    9.0967    3.5035    1.3410 C      0
    8.8040    3.1761    0.4558 H      0
   10.4307    3.0362    1.7069 C      0
   10.9428    2.6636    0.9485 H      0
   10.9740    2.9356    2.9217 C      0
   11.8663    2.5364    2.9852 H      0
   10.3426    3.3861    4.2143 C      0
    9.7098    4.7812    4.0451 C      0
   10.3459    5.3648    3.5985 H      0
    9.5790    5.1501    4.9324 H      0
  1  2  1
  1  3  1
  2  5  1
  3  4  1
  3 40  1
  3 48  1
  4  5  1
  4 30  1
  4 37  1
  5  6  1
  5 30  1
  6  7  1
  6  8  1
  6  9  1
 10 11  1
 10 12  1
 10 13  1
 10 36  1
 14 15  1
 14 16  1
 14 17  1
 14 36  1
 18 19  1
 18 20  1
 18 21  1
 18 40  1
 22 23  1
 22 24  1
 22 25  1
 22 47  1
 26 27  1
 26 28  1
 26 29  1
 26 47  1
 30 31  1
 30 32  1
 32 33  1
 32 34  1
 34 35  1
 34 36  1
 36 37  1
 37 38  1
 37 39  1
 40 41  1
 41 42  1
 41 43  1
 43 44  1
 43 45  1
 45 46  1
 45 47  1
 47 48  1
 48 49  1
 48 50  1
M  END
>  <MOL_ID>
molbank-2017-M948-s002

>  <DOI>
10.3390/M948

$$$$

File : molbank-2017-M948-s002-mod.mol

 50 53  0  0  0  0  0  0  0  0999 V2000
   -0.0180    1.4757    0.0102 N      0
    0.0021   -0.0041    0.0020 N      0
    1.4411    1.7781   -0.0022 C      0
    1.9053    0.8680    1.1825 C      0
    0.9295   -0.3308    1.1192 C      0
    0.2853   -0.9227    2.3726 C      0
   -0.4275   -1.6954    2.0845 H      0
    1.0574   -1.3588    3.0065 H      0
   -0.2333   -0.1361    2.9206 H      0
    2.6378    0.2150    4.5790 C      0
    2.1106    0.9969    5.1255 H      0
    3.4021   -0.2243    5.2201 H      0
    1.9303   -0.5567    4.2758 H      0
    4.2843    1.8978    3.8259 C      0
    5.0308    1.4403    4.4752 H      0
    3.7394    2.6616    4.3806 H      0
    4.7793    2.3548    2.9689 H      0
    3.1467    3.6230    0.1454 C      0
    3.4078    3.4772   -0.9028 H      0
    3.7838    2.9959    0.7691 H      0
    3.2922    4.6693    0.4140 H      0
    0.4001    1.2416   -3.1143 C      0
    0.6062    0.1761   -3.2167 H      0
    0.1484    1.6582   -4.0896 H      0
   -0.4365    1.3857   -2.4307 H      0
    2.7698    1.6912   -3.5938 C      0
    2.4774    2.1001   -4.5610 H      0
    2.9352    0.6179   -3.6881 H      0
    3.6886    2.1724   -3.2587 H      0
    2.4111   -0.5273    0.8235 C      0
    2.7078   -0.7000   -0.2125 H      0
    3.2889   -1.2419    1.8430 C      0
    3.9837   -1.8901    1.2962 H      0
    4.1043   -0.2474    2.6407 C      0
    4.8157    0.2348    1.9648 H      0
    3.2996    0.8185    3.3350 C      0
    2.2481    1.5129    2.5028 C      0
    2.5941    2.5372    2.3563 H      0
    1.3308    1.5831    3.1054 H      0
    1.6801    3.2386    0.3646 C      0
    0.7857    4.2762   -0.3271 C      0
    1.3530    5.2127   -0.4161 H      0
    0.2814    3.9003   -1.6837 C      0
   -0.1187    4.8168   -2.1614 H      0
    1.4276    3.3783   -2.5518 C      0
    2.3537    3.8938   -2.2971 H      0
    1.6424    1.9520   -2.5596 C      0
    2.0849    1.2866   -1.2555 C      0
    3.1771    1.3337   -1.1654 H      0
    1.8459    0.2056   -1.3546 H      0
  1  2  1
  1  3  1
  2  5  1
  3  4  1
  3 40  1
  3 48  1
  4  5  1
  4 30  1
  4 37  1
  5  6  1
  5 30  1
  6  7  1
  6  8  1
  6  9  1
 10 11  1
 10 12  1
 10 13  1
 10 36  1
 14 15  1
 14 16  1
 14 17  1
 14 36  1
 18 19  1
 18 20  1
 18 21  1
 18 40  1
 22 23  1
 22 24  1
 22 25  1
 22 47  1
 26 27  1
 26 28  1
 26 29  1
 26 47  1
 30 31  1
 30 32  1
 32 33  1
 32 34  1
 34 35  1
 34 36  1
 36 37  1
 37 38  1
 37 39  1
 40 41  1
 41 42  1
 41 43  1
 43 44  1
 43 45  1
 45 46  1
 45 47  1
 47 48  1
 48 49  1
 48 50  1
M  END
>  <MOL_ID>
molbank-2017-M948-s002-mod

>  <DOI>
10.3390/M948

$$$$

File : molbank-2017-M947-s001.mol

 25 25  0  0  1  0  0  0  0  0999 V2000
   -0.6089    0.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1964   -0.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6017   -0.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3952   -0.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9827    0.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1846   -0.1762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2021    0.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1987   -0.3642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8890   -0.4965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5731    0.6213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1921   -0.4679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2104    1.2085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0271    0.4941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7756   -1.0511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5622   -1.8480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2765    1.0523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2549    1.8770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0015    0.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7720    0.2291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5449    1.0222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4720   -1.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2690   -0.8674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2578   -1.8770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1
  2  3  1  1
  4  3  1  1
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  1  0
  1  8  1  0
  2  9  1  0
  3 10  1  0
  4 11  1  0
  7 12  1  0
  7 13  2  0
 11 14  1  0
 14 15  1  0
 14 16  2  0
 10 17  1  0
 17 18  2  0
 17 19  1  0
  8 20  1  0
 20 21  1  0
 20 22  2  0
  9 23  1  0
 23 24  1  0
 23 25  2  0
M  END
>  <MOL_ID>
molbank-2017-M947-s001

>  <DOI>
10.3390/M947

$$$$

File : molbank-2017-M947-s001-mod.mol

 25 25  0  0  1  0  0  0  0  0999 V2000
   -0.0187    1.5275    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7862   -0.4864   -1.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1942    0.1136   -1.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1023    1.5392   -1.1479 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4204    2.0497   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4081    3.5558   -0.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7188    2.0098   -1.1667 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6438   -0.4878    1.2113 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8755   -1.9355   -1.2013 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8909   -0.3582   -0.0022 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9074    4.2584    0.9763 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8490    4.1308   -1.0189 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1795   -0.0056    0.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9673   -0.4582    1.3297 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    0.6747   -0.7199 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9440   -2.5590   -2.3880 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9298   -1.9154   -3.4104 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0387   -4.0620   -2.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3659    3.1804   -1.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1149    3.7441   -2.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480    3.7821   -0.0063 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2360   -1.6760    1.6842 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8565   -2.2423    2.9353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6287   -2.2915    1.1067 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  4  3  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  1  0
  1  8  1  0
  2  9  1  0
  3 10  1  0
  4 11  1  0
  7 12  1  0
  7 13  2  0
 11 14  1  0
 14 15  1  0
 14 16  2  0
 10 17  1  0
 17 18  2  0
 17 19  1  0
  8 20  1  0
 20 21  1  0
 20 22  2  0
  9 23  1  0
 23 24  1  0
 23 25  2  0
M  END
>  <MOL_ID>
molbank-2017-M947-s001-mod

>  <DOI>
10.3390/M947

$$$$

File : molbank-2017-M946-s001.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 0.714471 2.681250 0.000000 0
M  V30 2 C 0.714471 1.856250 0.000000 0
M  V30 3 C 1.428941 1.443750 0.000000 0
M  V30 4 C 2.143413 1.856250 0.000000 0
M  V30 5 C 2.143413 2.681250 0.000000 0
M  V30 6 C 1.428941 3.093750 0.000000 0
M  V30 7 O 1.428941 3.918750 0.000000 0
M  V30 8 C 2.143413 4.331250 0.000000 0
M  V30 9 O 2.857884 1.443750 0.000000 0
M  V30 10 C 3.572355 1.856250 0.000000 0
M  V30 11 C 1.428941 0.618750 0.000000 0
M  V30 12 C 0.714471 0.206250 0.000000 0
M  V30 13 C 0.714471 -0.618750 0.000000 0
M  V30 14 N 1.428941 -1.031250 0.000000 0
M  V30 15 C 2.143413 -0.618750 0.000000 0
M  V30 16 N 2.143413 0.206250 0.000000 0
M  V30 17 C 0.000000 0.618750 0.000000 0
M  V30 18 O 0.000000 1.443750 0.000000 0
M  V30 19 O -0.714471 0.206250 0.000000 0
M  V30 20 C -1.428942 0.618750 0.000000 0
M  V30 21 C -2.143413 0.206250 0.000000 0
M  V30 22 C 0.000000 -1.031250 0.000000 0
M  V30 23 C 0.000000 -1.856250 0.000000 0
M  V30 24 C -0.714471 -2.268750 0.000000 0
M  V30 25 C -1.428942 -1.856250 0.000000 0
M  V30 26 C -2.143413 -2.268750 0.000000 0
M  V30 27 C -2.143413 -3.093750 0.000000 0
M  V30 28 C -1.428942 -3.506249 0.000000 0
M  V30 29 C -0.714471 -3.093750 0.000000 0
M  V30 30 O 0.000000 -3.506250 0.000000 0
M  V30 31 C 0.000000 -4.331250 0.000000 0
M  V30 32 O -2.857884 -3.506250 0.000000 0
M  V30 33 C -3.572355 -3.093750 0.000000 0
M  V30 34 O 2.857884 -1.031250 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 2 3 4
M  V30 4 1 4 5
M  V30 5 2 5 6
M  V30 6 1 6 1
M  V30 7 1 6 7
M  V30 8 1 7 8
M  V30 9 1 4 9
M  V30 10 1 9 10
M  V30 11 1 3 11
M  V30 12 1 11 12
M  V30 13 2 12 13
M  V30 14 1 13 14
M  V30 15 1 14 15
M  V30 16 1 15 16
M  V30 17 1 16 11
M  V30 18 1 12 17
M  V30 19 2 17 18
M  V30 20 1 17 19
M  V30 21 1 19 20
M  V30 22 1 20 21
M  V30 23 1 13 22
M  V30 24 2 22 23
M  V30 25 1 23 24
M  V30 26 2 24 25
M  V30 27 1 25 26
M  V30 28 2 26 27
M  V30 29 1 27 28
M  V30 30 2 28 29
M  V30 31 1 29 24
M  V30 32 1 29 30
M  V30 33 1 30 31
M  V30 34 1 27 32
M  V30 35 1 32 33
M  V30 36 2 15 34
M  V30 END BOND
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2017-M946-s001

>  <DOI>
10.3390/M946

$$$$

File : molbank-2017-M946-s001-mod.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 0.714471 2.681250 0.000000 0
M  V30 2 C 0.714471 1.856250 0.000000 0
M  V30 3 C 1.428941 1.443750 0.000000 0
M  V30 4 C 2.143413 1.856250 0.000000 0
M  V30 5 C 2.143413 2.681250 0.000000 0
M  V30 6 C 1.428941 3.093750 0.000000 0
M  V30 7 O 1.428941 3.918750 0.000000 0
M  V30 8 C 2.143413 4.331250 0.000000 0
M  V30 9 O 2.857884 1.443750 0.000000 0
M  V30 10 C 3.572355 1.856250 0.000000 0
M  V30 11 C 1.428941 0.618750 0.000000 0
M  V30 12 C 0.714471 0.206250 0.000000 0
M  V30 13 C 0.714471 -0.618750 0.000000 0
M  V30 14 N 1.428941 -1.031250 0.000000 0
M  V30 15 C 2.143413 -0.618750 0.000000 0
M  V30 16 N 2.143413 0.206250 0.000000 0
M  V30 17 C 0.000000 0.618750 0.000000 0
M  V30 18 O 0.000000 1.443750 0.000000 0
M  V30 19 O -0.714471 0.206250 0.000000 0
M  V30 20 C -1.428942 0.618750 0.000000 0
M  V30 21 C -2.143413 0.206250 0.000000 0
M  V30 22 C 0.000000 -1.031250 0.000000 0
M  V30 23 C 0.000000 -1.856250 0.000000 0
M  V30 24 C -0.714471 -2.268750 0.000000 0
M  V30 25 C -1.428942 -1.856250 0.000000 0
M  V30 26 C -2.143413 -2.268750 0.000000 0
M  V30 27 C -2.143413 -3.093750 0.000000 0
M  V30 28 C -1.428942 -3.506249 0.000000 0
M  V30 29 C -0.714471 -3.093750 0.000000 0
M  V30 30 O 0.000000 -3.506250 0.000000 0
M  V30 31 C 0.000000 -4.331250 0.000000 0
M  V30 32 O -2.857884 -3.506250 0.000000 0
M  V30 33 C -3.572355 -3.093750 0.000000 0
M  V30 34 O 2.857884 -1.031250 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 2 3 4
M  V30 4 1 4 5
M  V30 5 2 5 6
M  V30 6 1 6 1
M  V30 7 1 6 7
M  V30 8 1 7 8
M  V30 9 1 4 9
M  V30 10 1 9 10
M  V30 11 1 3 11
M  V30 12 1 11 12
M  V30 13 2 12 13
M  V30 14 1 13 14
M  V30 15 1 14 15
M  V30 16 1 15 16
M  V30 17 1 16 11
M  V30 18 1 12 17
M  V30 19 2 17 18
M  V30 20 1 17 19
M  V30 21 1 19 20
M  V30 22 1 20 21
M  V30 23 1 13 22
M  V30 24 2 22 23
M  V30 25 1 23 24
M  V30 26 2 24 25
M  V30 27 1 25 26
M  V30 28 2 26 27
M  V30 29 1 27 28
M  V30 30 2 28 29
M  V30 31 1 29 24
M  V30 32 1 29 30
M  V30 33 1 30 31
M  V30 34 1 27 32
M  V30 35 1 32 33
M  V30 36 2 15 34
M  V30 END BOND
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2017-M946-s001-mod

>  <DOI>
10.3390/M946

$$$$

File : molbank-2017-M945-s001.mol

 26 28  0  0  0  0  0  0  0  0999 V2000
   -2.9308    0.4178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9308   -0.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2163   -0.8197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5019   -0.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5019    0.4178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2163    0.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7172   -0.6621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2323    0.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7172    0.6728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5899    0.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4632    1.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0133    2.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7593    2.8478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0010    0.7174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0010   -0.7067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5885   -1.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0010   -2.1357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8260   -2.1357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2385   -1.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8260   -0.7067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8260    2.0018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0594    2.7139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2371    2.7139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6482   -2.8478    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.8260   -2.8478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0594   -2.1357    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  8 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 10 14  2  0
 10 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 12 21  1  0
 21 23  1  0
 22 23  1  0
 18 24  1  0
 24 25  2  0
 24 26  1  0
M  CHG  2  24   1  26  -1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  21  22  23
M  SBL   1  1  23
M  SMT   1 OEt
M  SBV   1 23  -15.9095    6.3788
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  3  24  25  26
M  SBL   2  1  26
M  SMT   2 NO2
M  SBV   2 26  -14.2746    5.7306
M  END
>  <MOL_ID>
molbank-2017-M945-s001

>  <DOI>
10.3390/M945

$$$$

File : molbank-2017-M945-s001-mod.mol

 26 28  0  0  0  0  0  0  0  0999 V2000
   -0.0179    1.3730   -0.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0045   -0.0148   -0.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2004   -0.6980   -0.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3998    0.0059   -0.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3746    1.4140   -0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1449    2.0856   -0.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7190   -0.3826   -0.1333 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5147    0.7453   -0.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7200    1.8501   -0.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9831    0.7514   -0.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1891    3.2807    0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3677    3.8148   -1.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1377    3.1064   -2.3264 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5881    1.8053   -0.1118 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7261   -0.5230    0.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0198   -0.6216   -0.4704 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7074   -1.8136   -0.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1178   -2.9104    0.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8360   -2.8197    0.7407 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1394   -1.6319    0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7824    5.0775   -1.5631 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4092    6.9781   -2.9506 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9323    5.5244   -2.9365 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8613   -4.1867    0.3234 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.9895   -4.2698   -0.1281 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3450   -5.1538    0.8541 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  8 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 10 14  2  0
 10 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 12 21  1  0
 21 23  1  0
 22 23  1  0
 18 24  1  0
 24 25  2  0
 24 26  1  0
M  CHG  2  24   1  26  -1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  21  22  23
M  SBL   1  1  23
M  SMT   1 OEt
M  SBV   1 23  -15.9095    6.3788
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  3  24  25  26
M  SBL   2  1  26
M  SMT   2 NO2
M  SBV   2 26  -14.2746    5.7306
M  END
>  <MOL_ID>
molbank-2017-M945-s001-mod

>  <DOI>
10.3390/M945

$$$$

File : molbank-2017-M944-s002.mol

 20 23  0  0  0  0  0  0  0  0  1 V2000
   18.2121   -5.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0603   -6.0501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0603   -7.3801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2121   -8.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3641   -7.3801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3641   -6.0501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2121   -4.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0603   -3.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9085   -4.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9085   -5.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6290   -7.7911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.4108   -6.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6290   -5.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2940   -4.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9639   -4.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4108   -8.8671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6758   -8.4561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6758   -7.1261    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.8276   -9.1212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3512   -5.7746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  6  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 17 19  2  0  0  0  0
 12 20  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2017-M944-s002

>  <DOI>
10.3390/M944

$$$$

File : molbank-2017-M944-s002-mod.mol

 20 23  0  0  0  0  0  0  0  0  1 V2000
    0.3421    1.2404   -0.4212 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5795   -0.1463   -0.5952 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8989   -0.6287   -0.5515 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9298    0.2274   -0.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7107    1.6057   -0.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4269    2.1037   -0.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9782    1.7227   -0.4599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0066    0.8550   -0.6631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7724   -0.5081   -0.8348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5075   -1.0104   -0.8082 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6390    2.6265    0.0843 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9853    3.9188   -0.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4927    3.6049   -0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6117    4.3246   -1.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0879    3.9823    1.4151 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8817    2.7484    1.5408 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9738    4.2359    1.7982 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4500    4.8871    0.7407 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4409    4.7556    2.7895 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2649    4.3612   -1.6954 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  6  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 17 19  2  0  0  0  0
 12 20  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2017-M944-s002-mod

>  <DOI>
10.3390/M944

$$$$

File : molbank-2017-M943-s001.mol

 40 44  0  0  0  0  0  0  0  0  2 V2000
   14.4358   -9.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4358  -11.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2839   -9.0696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2839  -11.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1321   -9.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1321  -11.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9803  -11.7296    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   15.5876   -9.0696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7394   -9.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5876   -7.7396    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8912   -9.0696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0430   -9.7345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3467   -9.7345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3467  -11.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1948   -9.0695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1948  -11.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0430  -11.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4985  -11.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4985  -13.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6504  -11.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8912   -7.7396    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8317   -6.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4218   -5.5338    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4985   -4.7530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5738   -5.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1618   -6.8002    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.4996   -3.4230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8390   -5.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8267   -6.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0919   -5.6065    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.5491   -7.3172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.0795   -6.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3832   -6.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3832   -7.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2313   -5.8323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2313   -8.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0795   -7.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5350   -8.4923    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   29.6869   -7.8273    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   28.5350   -9.8223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  6  7  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 13  2  0  0  0  0
 16 14  2  0  0  0  0
 12 15  1  0  0  0  0
 17 16  1  0  0  0  0
 17 12  2  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 11 21  1  0  0  0  0
 10 21  1  0  0  0  0
 21 22  1  0  0  0  0
 24 23  1  0  0  0  0
 22 23  2  0  0  0  0
 25 24  1  0  0  0  0
 26 22  1  0  0  0  0
 26 25  1  0  0  0  0
 24 27  2  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 33  2  0  0  0  0
 36 34  2  0  0  0  0
 32 35  1  0  0  0  0
 37 36  1  0  0  0  0
 37 32  2  0  0  0  0
 34 38  1  0  0  0  0
 39 38  1  0  0  0  0
 40 38  2  0  0  0  0
M  CHG  2  38   1  39  -1
M  END
>  <MOL_ID>
molbank-2017-M943-s001

>  <DOI>
10.3390/M943

$$$$

File : molbank-2017-M943-s001-mod.mol

 40 44  0  0  0  0  0  0  0  0  2 V2000
   -0.0132    1.3584   -0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0010   -0.0385   -0.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1938    2.0616   -0.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2009   -0.7143   -0.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3888    1.3737   -0.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3940   -0.0111   -0.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9027   -0.8694   -0.0964 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2949    2.0875   -0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4425    3.5922    0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4613    1.5406   -0.0024 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9677    3.8156    0.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4063    4.5698   -1.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0514    6.6206   -2.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2107    5.9536   -3.4548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6490    5.9287   -1.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9629    4.5956   -3.5291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5605    3.9038   -2.4020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6494    6.7078   -4.6836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5783    6.5818   -5.7688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9670    6.1237   -5.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5166    2.4503    0.0170 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8430    2.1277    0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8487    2.9749    0.0437 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0919    2.5792    0.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2531    1.0732    0.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5233    0.4896    0.0048 S   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0336    3.3479    0.0674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9731    0.5908    1.2955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2267   -0.8912    1.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8533   -1.5383    2.1958 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8669   -1.5015    0.2088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1752   -2.8933    2.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6466   -5.0811    1.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8112   -5.5729    1.7937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3263   -3.7441    1.3646 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6559   -4.7294    2.4917 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3413   -3.3914    2.6267 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1514   -7.0064    1.6510 N   0  3  0  0  0  0  0  0  0  0  0  0
   -9.4060   -7.7514    1.0404 O   0  5  0  0  0  0  0  0  0  0  0  0
  -11.1768   -7.4409    2.1442 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  6  7  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 13  2  0  0  0  0
 16 14  2  0  0  0  0
 12 15  1  0  0  0  0
 17 16  1  0  0  0  0
 17 12  2  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 11 21  1  0  0  0  0
 10 21  1  0  0  0  0
 21 22  1  0  0  0  0
 24 23  1  0  0  0  0
 22 23  2  0  0  0  0
 25 24  1  0  0  0  0
 26 22  1  0  0  0  0
 26 25  1  0  0  0  0
 24 27  2  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 33  2  0  0  0  0
 36 34  2  0  0  0  0
 32 35  1  0  0  0  0
 37 36  1  0  0  0  0
 37 32  2  0  0  0  0
 34 38  1  0  0  0  0
 39 38  1  0  0  0  0
 40 38  2  0  0  0  0
M  CHG  2  38   1  39  -1
M  END
>  <MOL_ID>
molbank-2017-M943-s001-mod

>  <DOI>
10.3390/M943

$$$$

File : molbank-2017-M942-s001.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 39 4 0 0
M  V30 BEGIN ATOM
M  V30 1 C -1.306310 0.973880 0.000000 0
M  V30 2 C -1.306310 0.148880 0.000000 0
M  V30 3 N -0.591839 -0.263620 0.000000 0
M  V30 4 C 0.122631 0.148880 0.000000 0
M  V30 5 N 0.122631 0.973880 0.000000 0
M  V30 6 C -0.591839 1.386380 0.000000 0
M  V30 7 N 0.907253 -0.106059 0.000000 0
M  V30 8 N 1.392175 0.561380 0.000000 0
M  V30 9 C 0.907253 1.228819 0.000000 0
M  V30 10 C 1.161306 2.010717 0.000000 0
M  V30 11 C 1.161306 -0.887957 0.000000 0
M  V30 12 S 1.945927 2.265657 0.000000 0
M  V30 13 C 1.945927 3.090657 0.000000 0
M  V30 14 C 1.161306 3.345595 0.000000 0
M  V30 15 C 0.676384 2.678155 0.000000 0
M  V30 16 C 0.609272 -1.501051 0.000000 0
M  V30 17 C 0.864211 -2.285673 0.000000 0
M  V30 18 C 1.671183 -2.457201 0.000000 0
M  V30 19 C 2.223216 -1.844106 0.000000 0
M  V30 20 C 1.968278 -1.059485 0.000000 0
M  V30 21 C -2.018301 1.384948 0.000000 0
M  V30 22 O -2.730291 0.973881 0.000000 0
M  V30 23 O -2.018301 2.207084 0.000000 0
M  V30 24 C -2.730291 3.440287 0.000000 0
M  V30 25 C -2.730291 2.618152 0.000000 0
M  V30 26 C -0.591839 2.208516 0.000000 0
M  V30 27 C 0.120152 2.619584 0.000000 0
M  V30 28 C 0.120152 3.441720 0.000000 0
M  V30 29 C -0.591839 3.852788 0.000000 0
M  V30 30 C -1.303829 3.441720 0.000000 0
M  V30 31 C -1.303829 2.619584 0.000000 0
M  V30 32 C -2.018301 -0.262188 0.000000 0
M  V30 33 N 1.926121 -3.241822 0.000000 0 CHG=1
M  V30 34 O 1.376004 -3.852788 0.000000 0
M  V30 35 O 2.730291 -3.412755 0.000000 0 CHG=-1
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 21
M  V30 2 2 21 22
M  V30 3 1 21 23
M  V30 4 1 23 25
M  V30 5 1 24 25
M  V30 6 2 30 31
M  V30 7 1 29 30
M  V30 8 2 28 29
M  V30 9 1 27 28
M  V30 10 2 26 27
M  V30 11 1 26 31
M  V30 12 1 6 26
M  V30 13 1 2 32
M  V30 14 2 33 34
M  V30 15 1 33 35
M  V30 16 1 18 33
M  V30 17 2 1 2
M  V30 18 1 2 3
M  V30 19 2 3 4
M  V30 20 1 4 5
M  V30 21 1 5 6
M  V30 22 1 6 1
M  V30 23 1 4 7
M  V30 24 1 7 8
M  V30 25 2 8 9
M  V30 26 1 9 5
M  V30 27 1 9 10
M  V30 28 1 7 11
M  V30 29 1 10 12
M  V30 30 1 12 13
M  V30 31 2 13 14
M  V30 32 1 14 15
M  V30 33 2 15 10
M  V30 34 2 11 16
M  V30 35 1 16 17
M  V30 36 2 17 18
M  V30 37 1 18 19
M  V30 38 2 19 20
M  V30 39 1 20 11
M  V30 END BOND
M  V30 BEGIN SGROUP
M  V30 1 SUP 1 ATOMS=(5 21 22 23 24 25) XBONDS=(1 1) LABEL="^COOEt" CSTATE=(4 -
M  V30 1 0.711991 -0.411068 0)
M  V30 2 SUP 2 ATOMS=(6 26 27 28 29 30 31) XBONDS=(1 12) LABEL=Ph CSTATE=(4 -
M  V30 12 0.000000 -0.822136 0)
M  V30 3 SUP 3 ATOMS=(1 32) XBONDS=(1 13) LABEL="^Me" CSTATE=(4 13 0.711991 -
M  V30 0.411067 0)
M  V30 4 SUP 4 ATOMS=(3 33 34 35) XBONDS=(1 16) LABEL=NO2 CSTATE=(4 16 -
M  V30 -0.254938 0.784621 0)
M  V30 END SGROUP
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2017-M942-s001

>  <DOI>
10.3390/M942

$$$$

File : molbank-2017-M942-s001-mod.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 39 4 0 0
M  V30 BEGIN ATOM
M  V30 1 C -1.306310 0.973880 0.000000 0
M  V30 2 C -1.306310 0.148880 0.000000 0
M  V30 3 N -0.591839 -0.263620 0.000000 0
M  V30 4 C 0.122631 0.148880 0.000000 0
M  V30 5 N 0.122631 0.973880 0.000000 0
M  V30 6 C -0.591839 1.386380 0.000000 0
M  V30 7 N 0.907253 -0.106059 0.000000 0
M  V30 8 N 1.392175 0.561380 0.000000 0
M  V30 9 C 0.907253 1.228819 0.000000 0
M  V30 10 C 1.161306 2.010717 0.000000 0
M  V30 11 C 1.161306 -0.887957 0.000000 0
M  V30 12 S 1.945927 2.265657 0.000000 0
M  V30 13 C 1.945927 3.090657 0.000000 0
M  V30 14 C 1.161306 3.345595 0.000000 0
M  V30 15 C 0.676384 2.678155 0.000000 0
M  V30 16 C 0.609272 -1.501051 0.000000 0
M  V30 17 C 0.864211 -2.285673 0.000000 0
M  V30 18 C 1.671183 -2.457201 0.000000 0
M  V30 19 C 2.223216 -1.844106 0.000000 0
M  V30 20 C 1.968278 -1.059485 0.000000 0
M  V30 21 C -2.018301 1.384948 0.000000 0
M  V30 22 O -2.730291 0.973881 0.000000 0
M  V30 23 O -2.018301 2.207084 0.000000 0
M  V30 24 C -2.730291 3.440287 0.000000 0
M  V30 25 C -2.730291 2.618152 0.000000 0
M  V30 26 C -0.591839 2.208516 0.000000 0
M  V30 27 C 0.120152 2.619584 0.000000 0
M  V30 28 C 0.120152 3.441720 0.000000 0
M  V30 29 C -0.591839 3.852788 0.000000 0
M  V30 30 C -1.303829 3.441720 0.000000 0
M  V30 31 C -1.303829 2.619584 0.000000 0
M  V30 32 C -2.018301 -0.262188 0.000000 0
M  V30 33 N 1.926121 -3.241822 0.000000 0 CHG=1
M  V30 34 O 1.376004 -3.852788 0.000000 0
M  V30 35 O 2.730291 -3.412755 0.000000 0 CHG=-1
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 21
M  V30 2 2 21 22
M  V30 3 1 21 23
M  V30 4 1 23 25
M  V30 5 1 24 25
M  V30 6 2 30 31
M  V30 7 1 29 30
M  V30 8 2 28 29
M  V30 9 1 27 28
M  V30 10 2 26 27
M  V30 11 1 26 31
M  V30 12 1 6 26
M  V30 13 1 2 32
M  V30 14 2 33 34
M  V30 15 1 33 35
M  V30 16 1 18 33
M  V30 17 2 1 2
M  V30 18 1 2 3
M  V30 19 2 3 4
M  V30 20 1 4 5
M  V30 21 1 5 6
M  V30 22 1 6 1
M  V30 23 1 4 7
M  V30 24 1 7 8
M  V30 25 2 8 9
M  V30 26 1 9 5
M  V30 27 1 9 10
M  V30 28 1 7 11
M  V30 29 1 10 12
M  V30 30 1 12 13
M  V30 31 2 13 14
M  V30 32 1 14 15
M  V30 33 2 15 10
M  V30 34 2 11 16
M  V30 35 1 16 17
M  V30 36 2 17 18
M  V30 37 1 18 19
M  V30 38 2 19 20
M  V30 39 1 20 11
M  V30 END BOND
M  V30 BEGIN SGROUP
M  V30 1 SUP 1 ATOMS=(5 21 22 23 24 25) XBONDS=(1 1) LABEL="^COOEt" CSTATE=(4 -
M  V30 1 0.711991 -0.411068 0)
M  V30 2 SUP 2 ATOMS=(6 26 27 28 29 30 31) XBONDS=(1 12) LABEL=Ph CSTATE=(4 -
M  V30 12 0.000000 -0.822136 0)
M  V30 3 SUP 3 ATOMS=(1 32) XBONDS=(1 13) LABEL="^Me" CSTATE=(4 13 0.711991 -
M  V30 0.411067 0)
M  V30 4 SUP 4 ATOMS=(3 33 34 35) XBONDS=(1 16) LABEL=NO2 CSTATE=(4 16 -
M  V30 -0.254938 0.784621 0)
M  V30 END SGROUP
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2017-M942-s001-mod

>  <DOI>
10.3390/M942

$$$$

File : molbank-2017-M940-s001.mol

 17 17  0  0  0  0  0  0  0  0  1 V2000
   20.3482  -15.3172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3482  -16.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1963  -14.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1963  -17.3122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0445  -15.3172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0445  -16.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5000  -17.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4999  -18.6422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6518  -16.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1962  -13.3222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3480  -12.6571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4999  -13.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6517  -12.6571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8035  -13.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9553  -12.6571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1071  -13.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2589  -12.6571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2017-M940-s001

>  <DOI>
10.3390/M940

$$$$

File : molbank-2017-M940-s001-mod.mol

 17 17  0  0  0  0  0  0  0  0  1 V2000
   -0.0168    1.3913    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1853    2.0803    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1559   -0.6632   -0.0121 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3650    1.3523   -0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3095   -0.0332   -0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2690   -0.7534    0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3241   -0.1570    0.0234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2553   -2.2604    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2098    3.5871    0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2302    4.0566    1.3588 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2544    5.4803    1.4786 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2747    5.8673    2.9587 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3006    7.3917    3.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3209    7.7787    4.5671 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3468    9.3031    4.6953 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3671    9.6901    6.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2017-M940-s001-mod

>  <DOI>
10.3390/M940

$$$$

File : molbank-2017-M939-s001.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 25 1 0 0
M  V30 BEGIN ATOM
M  V30 1 C -1.071706 -0.206250 0.000000 0
M  V30 2 C -1.071706 -1.031250 0.000000 0
M  V30 3 C -0.357235 -1.443750 0.000000 0
M  V30 4 C 0.357235 -1.031250 0.000000 0
M  V30 5 C 0.357235 -0.206250 0.000000 0
M  V30 6 C -0.357235 0.206250 0.000000 0
M  V30 7 N 1.071707 -1.443750 0.000000 0
M  V30 8 C 1.786178 -1.031250 0.000000 0
M  V30 9 C 1.786178 -0.206250 0.000000 0
M  V30 10 C 1.071707 0.206250 0.000000 0
M  V30 11 O -1.786177 -1.443750 0.000000 0
M  V30 12 C -2.500648 -1.031250 0.000000 0
M  V30 13 C -3.215119 -1.443750 0.000000 0
M  V30 14 C -3.929590 -1.031250 0.000000 0
M  V30 15 C -4.644061 -1.443750 0.000000 0
M  V30 16 C -3.929590 -0.206250 0.000000 0
M  V30 17 O 2.500648 -1.443750 0.000000 0
M  V30 18 C 3.215119 -0.206250 0.000000 0
M  V30 19 C 2.500648 0.206250 0.000000 0
M  V30 20 C 4.644061 -0.206250 0.000000 0
M  V30 21 C 3.929590 0.206250 0.000000 0
M  V30 22 C 3.929590 1.031250 0.000000 0
M  V30 23 O 1.071707 1.031250 0.000000 0
M  V30 24 C 0.357235 1.443750 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 2 3 4
M  V30 4 1 4 5
M  V30 5 2 5 6
M  V30 6 1 6 1
M  V30 7 1 4 7
M  V30 8 1 7 8
M  V30 9 1 8 9
M  V30 10 2 9 10
M  V30 11 1 10 5
M  V30 12 1 2 11
M  V30 13 1 11 12
M  V30 14 1 12 13
M  V30 15 2 13 14
M  V30 16 1 14 15
M  V30 17 1 14 16
M  V30 18 2 8 17
M  V30 19 1 18 19
M  V30 20 1 19 9
M  V30 21 1 20 21
M  V30 22 2 21 18
M  V30 23 1 22 21
M  V30 24 1 10 23
M  V30 25 1 23 24
M  V30 END BOND
M  V30 BEGIN SGROUP
M  V30 1 SUP 1 ATOMS=(2 23 24) XBONDS=(1 24) LABEL=OCH3 CSTATE=(4 24 0.000000 -
M  V30 -0.825000 0) SAP=(4 23 10 Al)
M  V30 END SGROUP
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2017-M939-s001

>  <DOI>
10.3390/M939

$$$$

File : molbank-2017-M939-s001-mod.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 25 1 0 0
M  V30 BEGIN ATOM
M  V30 1 C -1.071706 -0.206250 0.000000 0
M  V30 2 C -1.071706 -1.031250 0.000000 0
M  V30 3 C -0.357235 -1.443750 0.000000 0
M  V30 4 C 0.357235 -1.031250 0.000000 0
M  V30 5 C 0.357235 -0.206250 0.000000 0
M  V30 6 C -0.357235 0.206250 0.000000 0
M  V30 7 N 1.071707 -1.443750 0.000000 0
M  V30 8 C 1.786178 -1.031250 0.000000 0
M  V30 9 C 1.786178 -0.206250 0.000000 0
M  V30 10 C 1.071707 0.206250 0.000000 0
M  V30 11 O -1.786177 -1.443750 0.000000 0
M  V30 12 C -2.500648 -1.031250 0.000000 0
M  V30 13 C -3.215119 -1.443750 0.000000 0
M  V30 14 C -3.929590 -1.031250 0.000000 0
M  V30 15 C -4.644061 -1.443750 0.000000 0
M  V30 16 C -3.929590 -0.206250 0.000000 0
M  V30 17 O 2.500648 -1.443750 0.000000 0
M  V30 18 C 3.215119 -0.206250 0.000000 0
M  V30 19 C 2.500648 0.206250 0.000000 0
M  V30 20 C 4.644061 -0.206250 0.000000 0
M  V30 21 C 3.929590 0.206250 0.000000 0
M  V30 22 C 3.929590 1.031250 0.000000 0
M  V30 23 O 1.071707 1.031250 0.000000 0
M  V30 24 C 0.357235 1.443750 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 2 3 4
M  V30 4 1 4 5
M  V30 5 2 5 6
M  V30 6 1 6 1
M  V30 7 1 4 7
M  V30 8 1 7 8
M  V30 9 1 8 9
M  V30 10 2 9 10
M  V30 11 1 10 5
M  V30 12 1 2 11
M  V30 13 1 11 12
M  V30 14 1 12 13
M  V30 15 2 13 14
M  V30 16 1 14 15
M  V30 17 1 14 16
M  V30 18 2 8 17
M  V30 19 1 18 19
M  V30 20 1 19 9
M  V30 21 1 20 21
M  V30 22 2 21 18
M  V30 23 1 22 21
M  V30 24 1 10 23
M  V30 25 1 23 24
M  V30 END BOND
M  V30 BEGIN SGROUP
M  V30 1 SUP 1 ATOMS=(2 23 24) XBONDS=(1 24) LABEL=OCH3 CSTATE=(4 24 0.000000 -
M  V30 -0.825000 0) SAP=(4 23 10 Al)
M  V30 END SGROUP
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2017-M939-s001-mod

>  <DOI>
10.3390/M939

$$$$

File : molbank-2017-M941-s001.mol

 19 21  0  0  0  0  0  0  0  0999 V2000
   -0.1182   -1.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5867   -0.1192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5867    0.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8723    1.1183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1578    0.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1578   -0.1192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8723   -0.5317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3732    0.9608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1117    0.2933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3732   -0.3741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1182    1.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8723    1.9433    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.9367    0.2933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3492   -0.4211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1742   -0.4211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5867    0.2933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1742    1.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3492    1.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1367   -1.9433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  1  0
  9 10  2  0
 10  6  1  0
  8 11  1  0
  4 12  1  0
  9 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  1 19  3  0
M  END
>  <MOL_ID>
molbank-2017-M941-s001

>  <DOI>
10.3390/M941

$$$$

File : molbank-2017-M941-s001-mod.mol

 19 21  0  0  0  0  0  0  0  0999 V2000
    4.2709    3.1954   -0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0167    1.3830    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1978   -0.6906   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4012    0.0093   -0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3798    1.4138   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1631    2.0941    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7207   -0.3953   -0.0355 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5511    0.6898   -0.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7874    1.8475   -0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1676   -1.7905   -0.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2030   -2.5815   -0.0226 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.0262    0.6382   -0.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7495    1.4716   -0.9080 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1277    1.4180   -0.9157 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7939    0.5410   -0.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0839   -0.2878    0.7728 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7056   -0.2402    0.7959 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6544    4.2647   -0.0186 N   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  1  0
  9 10  2  0
 10  6  1  0
  8 11  1  0
  4 12  1  0
  9 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  1 19  3  0
M  END
>  <MOL_ID>
molbank-2017-M941-s001-mod

>  <DOI>
10.3390/M941

$$$$

File : molbank-2017-M938-s001.mol

 28 29  0  0  0  0  0  0  0  0999 V2000
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 16 17  1  0
 17 18  1  0
 13 19  1  0
 19 20  1  0
  2 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
M  END
>  <MOL_ID>
molbank-2017-M938-s001

>  <DOI>
10.3390/M938

$$$$

File : molbank-2017-M938-s001-mod.mol

 28 29  0  0  0  0  0  0  0  0999 V2000
   -0.0244    1.3915   -0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0005    0.0002   -0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145   -0.6780   -0.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3974    0.0261   -0.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3770    1.4236   -0.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1548    2.1016   -0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6441    2.1823   -0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7083    1.5901   -0.0583 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6216    3.6003   -0.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7818    4.2949   -0.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7585    5.7632   -0.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5379    6.4477   -0.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5250    7.8297   -0.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7193    8.5403   -0.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9291    7.8736   -0.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9611    6.4887   -0.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1508    5.8349   -0.0884 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3324    6.6382   -0.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3398    8.4963   -0.0518 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3985    9.9241   -0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1969   -0.7161    0.0096 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2580   -0.2418    0.6918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1999    0.8467    1.2234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5169   -1.0639    0.7940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5587   -0.3016    1.6152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8175   -1.1237    1.7174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8754   -2.2082    1.1877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8744   -0.6513    2.3968 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 16 17  1  0
 17 18  1  0
 13 19  1  0
 19 20  1  0
  2 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
M  END
>  <MOL_ID>
molbank-2017-M938-s001-mod

>  <DOI>
10.3390/M938

$$$$

File : molbank-2017-M937-s001.mol

100103  0  0  0  0  0  0  0  0999 V2000
   10.1029    6.3414    4.1008 Au     0
    8.4539    7.9443    4.5170 S      0
    8.9596    7.6392    1.5880 S      0
   11.7235    4.7911    3.8909 P      0
    7.2525    9.3810    2.6363 N      0
    6.4299   10.0000    3.6819 C      0
    6.4884   10.9759    3.6079 H      0
    6.7545    9.7185    4.5621 H      0
    5.4971    9.7193    3.5717 H      0
    6.9335    9.8076    1.2732 C      0
    6.4526    9.0896    0.8106 H      0
    7.7621   10.0089    0.7918 H      0
    6.3713   10.6101    1.3051 H      0
    8.1440    8.4181    2.8539 C      0
   11.3300    3.5638    2.6117 C      0
   11.8326    2.2601    2.6711 C      0
   12.3474    1.9806    3.4194 H      0
   11.5740    1.3653    1.6213 C      0
   11.9201    0.4802    1.6459 H      0
   10.8061    1.7877    0.5453 C      0
   10.6079    1.1793   -0.1566 H      0
   10.3286    3.0723    0.4829 C      0
    9.8151    3.3504   -0.2668 H      0
   10.5960    3.9699    1.5154 C      0
   10.2719    4.8619    1.4646 H      0
   13.3223    5.4835    3.3890 C      0
   13.9922    6.3283    4.2735 C      0
   13.6066    6.5203    5.1204 H      0
   15.2054    6.8884    3.9371 C      0
   15.6629    7.4368    4.5636 H      0
   15.7605    6.6559    2.6900 C      0
   16.5896    7.0536    2.4536 H      0
   15.0971    5.8358    1.7866 C      0
   15.4646    5.6810    0.9237 H      0
   13.8853    5.2372    2.1477 C      0
   13.4467    4.6558    1.5386 H      0
   12.0874    3.8435    5.4018 C      0
   11.1371    3.7890    6.4212 C      0
   10.3518    4.3216    6.3661 H      0
   11.3348    2.9659    7.5103 C      0
   10.6757    2.9158    8.1918 H      0
   12.4925    2.2108    7.6132 C      0
   12.6260    1.6377    8.3586 H      0
   13.4585    2.2980    6.6170 C      0
   14.2615    1.7969    6.6982 H      0
   13.2674    3.1034    5.5105 C      0
   13.9306    3.1535    4.8333 H      0
    3.7416   12.7590    4.8829 Au     0
    5.2973   14.3376    5.6090 S      0
    4.0846   15.2491    3.0141 S      0
    2.2156   11.1612    4.4190 P      0
    6.1484   16.4223    4.2373 N      0
    7.2063   16.5628    5.2335 C      0
    7.9636   15.9905    4.9885 H      0
    6.8666   16.2950    6.1123 H      0
    7.5013   17.4970    5.2683 H      0
    6.2265   17.3839    3.1685 C      0
    6.7427   18.1618    3.4658 H      0
    5.3224   17.6678    2.9177 H      0
    6.6666   16.9748    2.3942 H      0
    5.2448   15.4413    4.2518 C      0
    2.4380   10.2883    2.8234 C      0
    3.2047   10.8777    1.8373 C      0
    3.6343   11.7083    2.0041 H      0
    3.3484   10.2568    0.6033 C      0
    3.8679   10.6677   -0.0769 H      0
    2.7356    9.0424    0.3669 C      0
    2.8437    8.6158   -0.4742 H      0
    1.9613    8.4407    1.3486 C      0
    1.5322    7.6115    1.1746 H      0
    1.8165    9.0560    2.5870 C      0
    1.2982    8.6438    3.2672 H      0
    0.5493   11.8900    4.3519 C      0
   -0.3988   11.5380    3.4049 C      0
   -0.2106   10.8400    2.7886 H      0
   -1.6197   12.1914    3.3455 C      0
   -2.2527   11.9519    2.6799 H      0
   -1.9207   13.1925    4.2547 C      0
   -2.7551   13.6441    4.2126 H      0
   -0.9842   13.5320    5.2350 C      0
   -1.1898   14.2053    5.8716 H      0
    0.2446   12.8883    5.2814 C      0
    0.8800   13.1279    5.9456 H      0
    2.1576    9.8610    5.6918 C      0
    1.0105    9.1024    5.9383 C      0
    0.2086    9.2832    5.4641 H      0
    1.0469    8.0797    6.8838 C      0
    0.2718    7.5521    7.0375 H      0
    2.1924    7.8265    7.5929 C      0
    2.2092    7.1317    8.2411 H      0
    3.3388    8.5973    7.3594 C      0
    4.1331    8.4302    7.8525 H      0
    3.3113    9.5967    6.4139 C      0
    4.0943   10.1107    6.2530 H      0
    6.1043   13.0002    1.8272 O      0
    5.8083   13.5848    2.3507 H      0
    6.5065   13.5905    0.6671 C      0
    7.0665   12.9660    0.1595 H      0
    7.0227   14.3976    0.8730 H      0
    5.7207   13.8319    0.1334 H      0
  1  2  1
  1  4  1
  2 14  1
  3 14  1
  4 15  1
  4 26  1
  4 37  1
  5  6  1
  5 10  1
  5 14  1
  6  7  1
  6  8  1
  6  9  1
 10 11  1
 10 12  1
 10 13  1
 15 16  1
 15 24  1
 16 17  1
 16 18  1
 18 19  1
 18 20  1
 20 21  1
 20 22  1
 22 23  1
 22 24  1
 24 25  1
 26 27  1
 26 35  1
 27 28  1
 27 29  1
 29 30  1
 29 31  1
 31 32  1
 31 33  1
 33 34  1
 33 35  1
 35 36  1
 37 38  1
 37 46  1
 38 39  1
 38 40  1
 40 41  1
 40 42  1
 42 43  1
 42 44  1
 44 45  1
 44 46  1
 46 47  1
 48 49  1
 48 51  1
 49 61  1
 50 61  1
 51 62  1
 51 73  1
 51 84  1
 52 53  1
 52 57  1
 52 61  1
 53 54  1
 53 55  1
 53 56  1
 57 58  1
 57 59  1
 57 60  1
 62 63  1
 62 71  1
 63 64  1
 63 65  1
 65 66  1
 65 67  1
 67 68  1
 67 69  1
 69 70  1
 69 71  1
 71 72  1
 73 74  1
 73 82  1
 74 75  1
 74 76  1
 76 77  1
 76 78  1
 78 79  1
 78 80  1
 80 81  1
 80 82  1
 82 83  1
 84 85  1
 84 93  1
 85 86  1
 85 87  1
 87 88  1
 87 89  1
 89 90  1
 89 91  1
 91 92  1
 91 93  1
 93 94  1
 95 96  1
 95 97  1
 97 98  1
 97 99  1
 97100  1
M  END
>  <MOL_ID>
molbank-2017-M937-s001

>  <DOI>
10.3390/M937

$$$$

File : molbank-2017-M937-s001-mod.mol

100103  0  0  0  0  0  0  0  0999 V2000
   -1.4708   -1.4429   -1.6670 Au     0
   -2.9404   -0.4469   -3.2820 S      0
   -1.4524   -1.8201   -5.4443 S      0
    0.0354   -2.4638   -0.0115 P      0
   -2.5566    0.6149   -5.7214 N      0
   -1.7120    0.8300   -6.9039 C      0
   -2.2499    1.4419   -7.6281 H      0
   -0.7951    1.3395   -6.6077 H      0
   -1.4645   -0.1316   -7.3534 H      0
   -3.8437    0.0140   -6.0959 C      0
   -3.6689   -0.9468   -6.5800 H      0
   -4.4492   -0.1344   -5.2018 H      0
   -4.3679    0.6774   -6.7838 H      0
   -1.8627   -0.2077   -4.7215 C      0
    1.1804   -3.2399    1.2469 C      0
    2.5820   -2.6449    1.0965 C      0
    2.5390   -1.5680    1.2598 H      0
    3.5188   -3.2798    2.1261 C      0
    3.1447   -3.0792    3.1300 H      0
    3.5791   -4.7914    1.8969 C      0
    4.2465   -5.2437    2.6304 H      0
    2.1776   -5.3864    2.0473 C      0
    1.8036   -5.1858    3.0513 H      0
    1.2408   -4.7514    1.0177 C      0
    0.2423   -5.1753    1.1248 H      0
   -1.3691   -2.5377    1.2209 C      0
   -1.9443   -1.1345    1.4233 C      0
   -2.3154   -0.7532    0.4719 H      0
   -3.0935   -1.1950    2.4316 C      0
   -3.5033   -0.1953    2.5758 H      0
   -4.1882   -2.1235    1.9021 C      0
   -4.5593   -1.7422    0.9508 H      0
   -3.6130   -3.5267    1.6997 C      0
   -4.3929   -4.1882    1.3225 H      0
   -2.4638   -3.4662    0.6914 C      0
   -2.8349   -3.0849   -0.2600 H      0
    0.3379   -3.8989   -1.1717 C      0
   -0.6403   -3.8206   -2.3456 C      0
   -0.4911   -2.8829   -2.8809 H      0
   -0.3929   -4.9947   -3.2948 C      0
   -1.0897   -4.9389   -4.1311 H      0
    1.0422   -4.9310   -3.8216 C      0
    1.1914   -3.9933   -4.3569 H      0
    2.0203   -5.0093   -2.6477 C      0
    3.0427   -4.9639   -3.0230 H      0
    1.7729   -3.8351   -1.6985 C      0
    1.9221   -2.8975   -2.2338 H      0
   13.4592   13.2247   12.4258 Au     0
   13.7681   15.2080   13.7414 S      0
   14.4776   16.6980   11.2814 S      0
   13.1426   11.1917   11.0773 P      0
   15.5720   17.2000   13.6846 N      0
   16.6538   17.9266   13.0065 C      0
   16.9842   18.7546   13.6336 H      0
   17.4896   17.2501   12.8279 H      0
   16.2902   18.3141   12.0548 H      0
   14.4647   18.1029   14.0260 C      0
   14.0674   18.5511   13.1153 H      0
   13.6776   17.5393   14.5269 H      0
   14.8275   18.8883   14.6891 H      0
   15.1005   16.0744   12.8669 C      0
   12.9019    9.6464   10.0523 C      0
   14.2347    9.2413    9.4195 C      0
   14.9653    9.0464   10.2046 H      0
   14.0378    7.9769    8.5808 C      0
   14.9873    7.6884    8.1300 H      0
   13.5334    6.8440    9.4769 C      0
   14.2640    6.6491   10.2620 H      0
   12.2006    7.2490   10.1096 C      0
   11.8413    6.4419   10.7480 H      0
   12.3975    8.5134   10.9483 C      0
   13.1281    8.3185   11.7334 H      0
   11.7885   10.6319   12.2392 C      0
   11.0648   11.8550   12.8059 C      0
   10.6281   12.4296   11.9891 H      0
    9.9569   11.3970   13.7566 C      0
    9.2465   10.7739   13.2133 H      0
   10.5699   10.5905   14.9032 C      0
    9.7807   10.2642   15.5805 H      0
   11.2937    9.3674   14.3365 C      0
   10.5833    8.7443   13.7932 H      0
   12.4015    9.8254   13.3858 C      0
   12.9171    8.9541   12.9821 H      0
   14.9169   10.6993   11.4030 C      0
   15.6651   11.8755   12.0337 C      0
   15.1856   12.1492   12.9736 H      0
   17.1168   11.4726   12.3002 C      0
   17.6498   12.3105   12.7495 H      0
   17.1474   10.2776   13.2552 C      0
   16.6679   10.5513   14.1951 H      0
   16.3992    9.1015   12.6246 C      0
   16.4210    8.2502   13.3049 H      0
   14.9475    9.5044   12.3581 C      0
   14.4680    9.7780   13.2979 H      0
   22.6498   24.8552   21.4865 O      0
   22.6629   23.8883   21.4811 H      0
   23.9472   25.4541   21.4773 C      0
   24.5009   25.1351   22.3603 H      0
   24.4839   25.1446   20.5805 H      0
   23.8464   26.5394   21.4841 H      0
  1  2  1
  1  4  1
  2 14  1
  3 14  1
  4 15  1
  4 26  1
  4 37  1
  5  6  1
  5 10  1
  5 14  1
  6  7  1
  6  8  1
  6  9  1
 10 11  1
 10 12  1
 10 13  1
 15 16  1
 15 24  1
 16 17  1
 16 18  1
 18 19  1
 18 20  1
 20 21  1
 20 22  1
 22 23  1
 22 24  1
 24 25  1
 26 27  1
 26 35  1
 27 28  1
 27 29  1
 29 30  1
 29 31  1
 31 32  1
 31 33  1
 33 34  1
 33 35  1
 35 36  1
 37 38  1
 37 46  1
 38 39  1
 38 40  1
 40 41  1
 40 42  1
 42 43  1
 42 44  1
 44 45  1
 44 46  1
 46 47  1
 48 49  1
 48 51  1
 49 61  1
 50 61  1
 51 62  1
 51 73  1
 51 84  1
 52 53  1
 52 57  1
 52 61  1
 53 54  1
 53 55  1
 53 56  1
 57 58  1
 57 59  1
 57 60  1
 62 63  1
 62 71  1
 63 64  1
 63 65  1
 65 66  1
 65 67  1
 67 68  1
 67 69  1
 69 70  1
 69 71  1
 71 72  1
 73 74  1
 73 82  1
 74 75  1
 74 76  1
 76 77  1
 76 78  1
 78 79  1
 78 80  1
 80 81  1
 80 82  1
 82 83  1
 84 85  1
 84 93  1
 85 86  1
 85 87  1
 87 88  1
 87 89  1
 89 90  1
 89 91  1
 91 92  1
 91 93  1
 93 94  1
 95 96  1
 95 97  1
 97 98  1
 97 99  1
 97100  1
M  END
>  <MOL_ID>
molbank-2017-M937-s001-mod

>  <DOI>
10.3390/M937

$$$$

File : molbank-2017-M936-s001.mol

 29 32  0  0  0  0  0  0  0  0999 V2000
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  5  1  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 10 15  2  0
 14 16  1  0
 12 17  1  0
  1 18  1  0
  2 19  1  0
  6 20  1  0
 20 21  1  0
 21 22  1  0
 22 18  2  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 25 27  2  0
 21 28  1  0
 21 29  1  0
M  END
>  <MOL_ID>
molbank-2017-M936-s001

>  <DOI>
10.3390/M936

$$$$

File : molbank-2017-M936-s001-mod.mol

 29 32  0  0  0  0  0  0  0  0999 V2000
   -0.0169    1.3937    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2068   -0.6867   -0.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4095    0.0082   -0.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3951    1.4157   -0.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1852    2.1097    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5728   -0.6718   -0.1300 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7540   -0.0909    0.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8816    1.3079    0.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6848    2.1319   -0.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8678   -0.8779    0.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0875   -0.2869    0.7116 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2160    1.0970    0.7481 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    1.8998    0.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7569    3.3315   -0.2412 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2383    3.2510    0.5275 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1682   -1.0681    0.9644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2851    2.1500    0.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1647   -0.6953    0.0369 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1445    3.4630    0.0559 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0519    4.1142   -0.5917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2516    3.4521   -0.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5190    4.2655   -0.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6892    3.3601    0.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3680    5.3602    0.8529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7888    4.8855   -1.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4744    6.6148    0.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0102    5.5808   -0.1579 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2492    4.0430   -2.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  5  1  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 10 15  2  0
 14 16  1  0
 12 17  1  0
  1 18  1  0
  2 19  1  0
  6 20  1  0
 20 21  1  0
 21 22  1  0
 22 18  2  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 25 27  2  0
 21 28  1  0
 21 29  1  0
M  END
>  <MOL_ID>
molbank-2017-M936-s001-mod

>  <DOI>
10.3390/M936

$$$$

File : molbank-2017-M935-s002.mol

 44 47  0  0  0  0  0  0  0  0999 V2000
   -0.0170   -0.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3955   -0.7845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1936   -0.5754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9868   -0.7845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5744   -0.0701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7763   -0.2791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3638    0.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7837   -0.5710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9965    0.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6061   -1.2899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1950   -2.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4282   -4.1379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8393   -3.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4282   -2.7139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6061   -2.7139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1950   -3.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6061   -4.1379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3729   -2.0019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4014   -0.5710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6141    0.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9965    0.8615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7837    0.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9896   -0.1454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4083    0.4359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6211    1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4152    1.4428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0328    0.8045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3638    1.2604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0757    1.6715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0757    4.1379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3638    3.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3638    2.9047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0757    2.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7877    2.9047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7877    3.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7877    1.2604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1032    1.5735    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7737    2.0492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2847    1.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6275    2.2440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5210    1.7063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4443    2.5249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6970    2.8677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1799    0.7549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  1  0
  4  8  1  0
 17 12  2  0
 17 16  1  0
 15 16  2  0
 15 11  1  0
 14 15  1  0
 13 14  2  0
 12 13  1  0
 11 18  2  0
 10 11  1  0
  3 10  1  0
 26 21  2  0
 26 25  1  0
 24 25  2  0
 24 20  1  0
 23 24  1  0
 22 23  2  0
 21 22  1  0
 20 27  2  0
 19 20  1  0
  2 19  1  0
 35 30  2  0
 35 34  1  0
 33 34  2  0
 33 29  1  0
 32 33  1  0
 31 32  2  0
 30 31  1  0
 29 36  2  0
 28 29  1  0
  7 28  1  0
 38 41  1  0
 38 42  1  0
 38 43  1  0
 37 38  1  0
 37 39  1  0
 37 40  1  0
 37 44  1  0
  1 44  1  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2   8   9
M  SBL   1  1   2
M  SMT   1 OMe
M  SBV   1   2   -0.7969   -0.2135
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  9  10  11  12  13  14  15  16  17  18
M  SBL   2  1  12
M  SMT   2 OBz
M  SBV   2  12   -0.4125    0.7145
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  9  19  20  21  22  23  24  25  26  27
M  SBL   3  1  22
M  SMT   3 ^OBz
M  SBV   3  22    0.7969   -0.2135
M  STY  1   4 SUP
M  SLB  1   4   4
M  SAL   4  9  28  29  30  31  32  33  34  35  36
M  SBL   4  1  32
M  SMT   4 OBz
M  SBV   4  32    0.0000   -0.8250
M  STY  1   5 SUP
M  SLB  1   5   5
M  SAL   5  8  37  38  39  40  41  42  43  44
M  SBL   5  1  40
M  SMT   5 TBS^O
M  SBV   5  40    1.1629   -0.8250
M  END
>  <MOL_ID>
molbank-2017-M935-s002

>  <DOI>
10.3390/M935

$$$$

File : molbank-2017-M935-s002-mod.mol

 44 47  0  0  0  0  0  0  0  0999 V2000
   -0.3924    1.2217   -0.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8501    1.9734   -0.6297 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3388    1.3373   -1.9347 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2040    1.3627   -2.9619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9307    0.6734   -2.4334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4603    1.2516   -1.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6822    0.4515   -0.7827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1513    2.7173   -3.2462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1276    2.8574   -4.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4724    2.0874   -2.4453 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3872    1.4028   -3.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7785    3.4084   -4.7433 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8408    4.1145   -4.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7370    3.4693   -3.4931 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5671    2.1004   -3.7098 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5172    1.3940   -4.4500 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6164    2.0517   -4.9619 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2419    0.2120   -3.3495 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5140    3.3663   -0.8643 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4965    4.2707   -0.6868 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7235    8.3979   -1.3218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2879    7.4716   -1.5051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0438    6.1295   -1.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2275    5.7065   -0.9074 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2436    6.6465   -0.7243 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9856    7.9856   -0.9324 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6036    3.9057   -0.3453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7347    0.5673   -1.7763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8871   -0.0835   -1.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0929    0.1258   -4.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9106    0.7955   -4.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8652    0.7316   -3.6658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0022   -0.0110   -2.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1980   -0.6843   -2.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2354   -0.6119   -3.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0094   -0.7300   -0.5039 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2376   -0.4191    1.7312 Si  0  0  0  0  0  0  0  0  0  0  0  0
    0.7695   -2.1903    1.9564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3186   -0.1091    2.7075 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5859    0.7159    2.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3379   -3.1223    1.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0475   -2.4449    1.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0358   -2.4582    3.4391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0463   -0.1335    0.1506 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  1  0
  4  8  1  0
 17 12  2  0
 17 16  1  0
 15 16  2  0
 15 11  1  0
 14 15  1  0
 13 14  2  0
 12 13  1  0
 11 18  2  0
 10 11  1  0
  3 10  1  0
 26 21  2  0
 26 25  1  0
 24 25  2  0
 24 20  1  0
 23 24  1  0
 22 23  2  0
 21 22  1  0
 20 27  2  0
 19 20  1  0
  2 19  1  0
 35 30  2  0
 35 34  1  0
 33 34  2  0
 33 29  1  0
 32 33  1  0
 31 32  2  0
 30 31  1  0
 29 36  2  0
 28 29  1  0
  7 28  1  0
 38 41  1  0
 38 42  1  0
 38 43  1  0
 37 38  1  0
 37 39  1  0
 37 40  1  0
 37 44  1  0
  1 44  1  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2   8   9
M  SBL   1  1   2
M  SMT   1 OMe
M  SBV   1   2   -0.7969   -0.2135
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  9  10  11  12  13  14  15  16  17  18
M  SBL   2  1  12
M  SMT   2 OBz
M  SBV   2  12   -0.4125    0.7145
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  9  19  20  21  22  23  24  25  26  27
M  SBL   3  1  22
M  SMT   3 ^OBz
M  SBV   3  22    0.7969   -0.2135
M  STY  1   4 SUP
M  SLB  1   4   4
M  SAL   4  9  28  29  30  31  32  33  34  35  36
M  SBL   4  1  32
M  SMT   4 OBz
M  SBV   4  32    0.0000   -0.8250
M  STY  1   5 SUP
M  SLB  1   5   5
M  SAL   5  8  37  38  39  40  41  42  43  44
M  SBL   5  1  40
M  SMT   5 TBS^O
M  SBV   5  40    1.1629   -0.8250
M  END
>  <MOL_ID>
molbank-2017-M935-s002-mod

>  <DOI>
10.3390/M935

$$$$

File : molbank-2017-M934-s001.mol

 21 23  0  0  0  0  0  0  0  0999 V2000
   -0.3572    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    2.2687    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -2.2687    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  6 11  1  0
  3 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 14 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 14  1  0
 20 21  1  0
M  END
>  <MOL_ID>
molbank-2017-M934-s001

>  <DOI>
10.3390/M934

$$$$

File : molbank-2017-M934-s001-mod.mol

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.0043    1.3948    0.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0148    0.0030    0.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2007   -0.6939   -0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4214    0.0116   -0.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3982    1.4279   -0.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1675    2.1044   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5901   -0.6349   -0.0857 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7280    0.0153   -0.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7766    1.4077   -0.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180    2.1299   -0.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1285    3.8399    0.0069 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1957   -2.0526   -0.0191 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4168   -2.6694    1.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5442   -4.1385    1.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5114   -2.0158    2.1781 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4361   -4.8934    0.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5566   -6.2658    0.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7843   -6.8979    1.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8924   -6.1598    2.4675 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7797   -4.7823    2.4288 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8858   -4.0612    3.5663 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  6 11  1  0
  3 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 14 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 14  1  0
 20 21  1  0
M  END
>  <MOL_ID>
molbank-2017-M934-s001-mod

>  <DOI>
10.3390/M934

$$$$

File : molbank-2017-M933-s001.mol

 31 33  0  0  0  0  0  0  0  0999 V2000
   -1.3026    1.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3026    0.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5882   -0.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1262    0.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1262    1.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5882    1.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5882    2.2671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8382   -0.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5502    0.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5882   -1.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1262   -1.4421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8382   -1.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5502    1.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8382    1.4409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3003   -1.4408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0147   -1.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7292   -1.4408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7292   -2.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0147   -2.6783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3003   -2.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3437   -0.7397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5494   -0.9525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9251   -1.3211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7193   -1.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3051   -1.5387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5930   -1.9498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0171   -1.9498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7292   -1.5387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2622    1.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1239    2.6783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3003    2.6783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  4  8  1  0
  8  9  1  6
  3 10  1  0
 10 11  1  0
 11 12  1  0
 12  8  1  0
  9 13  1  0
 13 14  2  0
 10 15  1  1
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 12 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 12 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 13 29  1  0
  7 30  1  0
  7 31  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  21  22  23  24
M  SBL   1  1  23
M  SMT   1 CO2Me
M  SBV   1 23  -14.5577    6.6807
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  4  25  26  27  28
M  SBL   2  1  27
M  SMT   2 CO2Me
M  SBV   2 27  -14.5963    5.8817
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  1  29
M  SBL   3  1  31
M  SMT   3 Me
M  SBV   3 31  -14.3512    6.8018
M  STY  1   4 SUP
M  SLB  1   4   4
M  SAL   4  1  30
M  SBL   4  1  32
M  SMT   4 Me
M  SBV   4 32  -14.3511    6.8019
M  STY  1   5 SUP
M  SLB  1   5   5
M  SAL   5  1  31
M  SBL   5  1  33
M  SMT   5 Me
M  SBV   5 33  -15.7752    6.8019
M  END
>  <MOL_ID>
molbank-2017-M933-s001

>  <DOI>
10.3390/M933

$$$$

File : molbank-2017-M933-s001-mod.mol

 31 33  0  0  0  0  0  0  0  0999 V2000
    0.3958    1.2039   -1.4674 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3918   -0.1251   -1.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5551   -0.7411   -0.6577 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7235   -0.0168   -0.5721 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7330    1.3213   -0.9402 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5741    1.9357   -1.3880 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5906    3.2828   -1.7567 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0152   -0.6170   -0.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1667   -0.1229   -0.9596 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4783   -2.2006   -0.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6756   -2.6034    0.5663 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9553   -2.1420   -0.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5828    1.2552   -0.5137 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0989    1.7398    0.4809 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2076   -2.4537    0.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7298   -3.3451   -0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8954   -3.5772    0.6961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1234   -2.9183    1.8898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1855   -2.0277    2.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0180   -1.7988    1.6739 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9322   -2.5937   -1.5782 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8503   -1.7785   -2.4663 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0025   -3.9015   -1.8719 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9749   -4.2638   -3.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1581   -2.7245    0.5558 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9924   -1.9930    1.0341 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3026   -4.0560    0.6448 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4854   -4.5464    1.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6027    2.0286   -1.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8353    4.0506   -1.6707 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3632    3.9280   -2.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  4  8  1  0
  8  9  1  0
  3 10  1  0
 10 11  1  0
 11 12  1  0
 12  8  1  0
  9 13  1  0
 13 14  2  0
 10 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 12 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 12 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 13 29  1  0
  7 30  1  0
  7 31  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  21  22  23  24
M  SBL   1  1  23
M  SMT   1 CO2Me
M  SBV   1 23  -14.5577    6.6807
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  4  25  26  27  28
M  SBL   2  1  27
M  SMT   2 CO2Me
M  SBV   2 27  -14.5963    5.8817
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  1  29
M  SBL   3  1  31
M  SMT   3 Me
M  SBV   3 31  -14.3512    6.8018
M  STY  1   4 SUP
M  SLB  1   4   4
M  SAL   4  1  30
M  SBL   4  1  32
M  SMT   4 Me
M  SBV   4 32  -14.3511    6.8019
M  STY  1   5 SUP
M  SLB  1   5   5
M  SAL   5  1  31
M  SBL   5  1  33
M  SMT   5 Me
M  SBV   5 33  -15.7752    6.8019
M  END
>  <MOL_ID>
molbank-2017-M933-s001-mod

>  <DOI>
10.3390/M933

$$$$

File : molbank-2017-M932-s001.mol

 28 30  0  0  0  0            999 V2000
   -0.9915    5.1469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7985    4.9754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0534    4.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5014    3.5776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6944    3.7492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4395    4.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3675    4.7053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9195    4.0922    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7265    4.2638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2785    3.6507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0855    3.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3405    4.6068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7884    5.2199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9814    5.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1474    4.7783    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6995    4.1652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5064    4.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0585    3.7237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8655    3.8952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1204    4.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5684    5.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7614    5.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9274    4.8513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4794    4.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2864    4.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8384    3.7967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5413    5.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3483    5.3659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  2  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2017-M932-s001

>  <DOI>
10.3390/M932

$$$$

File : molbank-2017-M932-s001-mod.mol

 28 30  0  0  0  0            999 V2000
   -0.0166    1.3747    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -0.6832   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4031    0.0146   -0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4006    1.3935   -0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1865    2.0866    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1760    3.4527    0.0089 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2881    4.1063    0.0018 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2775    5.4710    0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4842    6.1802    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4736    7.5455    0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2562    8.2358    0.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0496    7.5267    0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0600    6.1614    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2456    9.6008    0.0298 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1236   10.2370    0.0435 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1131   11.6011    0.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1027   12.2936    0.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1080   13.6705    0.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0917   14.3725    0.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3020   13.6892    0.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3180   12.3124    0.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0812   15.7302    0.0718 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3493   16.3888    0.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1371   17.9040    0.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5184   18.2910    1.3009 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4883   18.6090   -0.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2813   20.0187   -0.1712 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  2  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2017-M932-s001-mod

>  <DOI>
10.3390/M932

$$$$

File : molbank-2017-M931-s001.mol

113128  0  0  0  0  0  0  0  0999 V2000
   -2.0369   -1.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4758   -2.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7182   -1.6460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8396   -0.8874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6630   -0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4528    2.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0332    1.4168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6757    0.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8842    0.8690    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7178    1.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0497   -0.0704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0358    1.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4747    2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7168    1.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8724    0.8536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6326    0.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0106    2.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5105   -2.0365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0619   -1.4754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6744   -0.6882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8578   -0.8721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7167   -1.6628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0189   -2.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0488    0.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8737    0.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2973   -0.6610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1223   -0.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5235    0.0883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0863    0.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2749    0.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4988    1.5028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3483    0.0883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3161    1.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7305    2.2206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7570   -0.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5522    2.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9647    2.9370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5522    3.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7272    3.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    2.9370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5858   -0.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9976   -1.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8233   -1.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2358   -0.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8233    0.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9983    0.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8743   -0.0704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2687   -0.8181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0935   -0.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5238   -0.1594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1502    0.5772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3043    0.6106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5627    1.2916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3483   -0.1594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3997    1.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8091    2.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7669   -0.8845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6395    1.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0520    2.7121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6395    3.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8145    3.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4009    2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5858   -0.8845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9983   -1.6050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8233   -1.6050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2358   -0.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8233   -0.1761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9972   -0.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0189   -2.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6930   -3.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6940   -4.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0218   -4.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7356   -4.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7349   -3.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4501   -4.5234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0218   -5.3495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4501   -5.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1648   -5.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6922   -5.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1648   -6.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8794   -6.9977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5939   -6.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5939   -5.7602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8794   -5.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6922   -6.5870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4064   -6.9994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4064   -7.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6919   -8.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0226   -7.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0226   -6.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0106    2.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7041    3.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7041    4.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0101    4.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7247    4.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7246    3.2873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4392    4.5247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0101    5.3495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4392    5.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1536    5.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7044    5.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1536    6.5873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8681    6.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5826    6.5873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5826    5.7623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8681    5.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7044    6.5870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4189    6.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4189    7.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7045    8.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0100    7.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0100    6.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2072    0.1465    0.0000 Cu  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  1  5  1  0
  5 11  2  0
  3 23  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  6 10  2  0
 10 17  1  0
  8 11  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 12 16  1  0
 16 24  1  0
 14 17  2  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 18 22  1  0
 22 23  2  0
 20 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
 29 31  1  0
 28 32  1  0
 33 31  1  0
 34 33  1  0
 35 32  1  0
 34 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 34  1  0
 35 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 46 41  1  0
 47 48  2  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  2  0
 52 47  1  0
 51 53  1  0
 50 54  1  0
 55 53  1  0
 56 55  1  0
 57 54  1  0
 56 58  2  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  2  0
 62 56  1  0
 57 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  2  0
 68 63  1  0
 47 11  1  0
 69 70  2  0
 70 71  1  0
 71 72  2  0
 72 73  1  0
 73 74  2  0
 74 69  1  0
 73 75  1  0
 72 76  1  0
 77 75  1  0
 78 77  1  0
 79 76  1  0
 78 80  2  0
 80 81  1  0
 81 82  2  0
 82 83  1  0
 83 84  2  0
 84 78  1  0
 79 85  1  0
 85 86  2  0
 86 87  1  0
 87 88  2  0
 88 89  1  0
 89 90  2  0
 90 85  1  0
 23 69  1  0
 91 92  2  0
 92 93  1  0
 93 94  2  0
 94 95  1  0
 95 96  2  0
 96 91  1  0
 95 97  1  0
 94 98  1  0
 99 97  1  0
100 99  1  0
101 98  1  0
100102  2  0
102103  1  0
103104  2  0
104105  1  0
105106  2  0
106100  1  0
101107  1  0
107108  2  0
108109  1  0
109110  2  0
110111  1  0
111112  2  0
112107  1  0
 17 91  1  0
M  END
>  <MOL_ID>
molbank-2017-M931-s001

>  <DOI>
10.3390/M931

$$$$

File : molbank-2017-M931-s001-mod.mol

113128  0  0  0  0  0  0  0  0999 V2000
   -0.0163    1.3491    0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3682   -0.3984   -0.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1197    0.7024   -0.0207 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3379    1.7813   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8521    4.9058   -0.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4789    4.8867    0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0682    3.5454   -0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1944    2.7586   -0.0415 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2990    3.5763   -0.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7247    3.1401    0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4570    0.1160   -0.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4400    1.4683   -0.2187 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0755    1.8618   -0.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3234    0.7616   -0.1570 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1035   -0.3166   -0.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6528    3.2082   -0.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5952   -3.4425   -0.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9669   -3.4228   -0.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3750   -2.0813   -0.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2489   -1.2949   -0.1227 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1463   -2.1133   -0.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7928   -1.7459   -0.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7160   -1.6749   -0.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7680   -2.7125   -0.3612 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8283   -3.5275   -1.4955 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8078   -4.4920   -1.5996 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7354   -4.6566   -0.5806 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6813   -3.8476    0.5539 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7068   -2.8750    0.6629 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5916   -4.0127    1.5506 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6987   -5.6088   -0.6886 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4768   -3.1494    2.6836 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5620   -3.4768    3.6766 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6961   -6.4026   -1.8768 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7840   -2.8348    3.6018 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7794   -3.1352    4.5127 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5528   -4.0773    5.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3306   -4.7186    5.5740 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3336   -4.4151    4.6658 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8270   -7.3970   -1.8192 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6220   -8.6453   -1.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6593   -9.5574   -1.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9016   -9.2214   -1.7138 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1063   -7.9734   -2.2719 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0678   -7.0628   -2.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6687    4.1792    0.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5488    5.0203    1.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4308    5.9899    1.1815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2994    6.1339    0.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1861    5.2983   -1.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2071    4.3248   -1.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0398    5.4421   -2.0507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2630    7.0914    0.1409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8663    4.5521   -3.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8942    4.8586   -4.2136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3233    7.9122    1.3091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6105    5.7769   -5.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5534    6.0582   -6.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7799    5.4208   -6.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0632    4.5018   -5.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1187    4.2174   -4.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4448    8.9085    1.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7148    8.5879    1.6074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7436    9.5017    1.4758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5023   10.7364    0.9030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2321   11.0574    0.4621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2023   10.1452    0.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7669   -2.8142    0.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6906   -3.6624    1.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2682   -4.6518    1.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1590   -4.8088    0.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0886   -3.9669   -0.9740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1313   -2.9729   -1.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9629   -4.1245   -2.0037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1021   -5.7858    0.1858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8333   -3.2269   -3.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8785   -3.5510   -4.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1178   -6.6128    1.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1173   -2.9399   -4.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0760   -3.2372   -5.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7958   -4.1453   -6.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5567   -4.7557   -6.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5965   -4.4551   -5.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2220   -7.6311    1.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9695   -8.8580    0.6447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9825   -9.7920    0.5332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2477   -9.4994    1.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5000   -8.2729    1.5925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4860   -7.3405    1.7079 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6812    4.2745   -0.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7882    5.1864   -1.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7418    6.1809   -1.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5971    6.2799    0.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4966    5.3737    1.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5435    4.3748    1.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3372    5.4736    2.1595 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5353    7.2621    0.0775 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1780    4.5119    3.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1884    4.7781    4.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5836    8.1559   -1.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8719    5.6247    5.3364 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7987    5.8689    6.3325 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0418    5.2663    6.2828 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3579    4.4190    5.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4295    4.1713    4.2435 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6771    9.1700   -0.8198 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9589    8.9107   -1.2677 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9619    9.8409   -1.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6830   11.0306   -0.4226 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4010   11.2903    0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3970   10.3619   -0.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1063   16.2903   11.3325 Cu  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  1  5  1  0
  5 11  2  0
  3 23  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  6 10  2  0
 10 17  1  0
  8 11  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 12 16  1  0
 16 24  1  0
 14 17  2  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 18 22  1  0
 22 23  2  0
 20 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
 29 31  1  0
 28 32  1  0
 33 31  1  0
 34 33  1  0
 35 32  1  0
 34 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 34  1  0
 35 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 46 41  1  0
 47 48  2  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  2  0
 52 47  1  0
 51 53  1  0
 50 54  1  0
 55 53  1  0
 56 55  1  0
 57 54  1  0
 56 58  2  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  2  0
 62 56  1  0
 57 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  2  0
 68 63  1  0
 47 11  1  0
 69 70  2  0
 70 71  1  0
 71 72  2  0
 72 73  1  0
 73 74  2  0
 74 69  1  0
 73 75  1  0
 72 76  1  0
 77 75  1  0
 78 77  1  0
 79 76  1  0
 78 80  2  0
 80 81  1  0
 81 82  2  0
 82 83  1  0
 83 84  2  0
 84 78  1  0
 79 85  1  0
 85 86  2  0
 86 87  1  0
 87 88  2  0
 88 89  1  0
 89 90  2  0
 90 85  1  0
 23 69  1  0
 91 92  2  0
 92 93  1  0
 93 94  2  0
 94 95  1  0
 95 96  2  0
 96 91  1  0
 95 97  1  0
 94 98  1  0
 99 97  1  0
100 99  1  0
101 98  1  0
100102  2  0
102103  1  0
103104  2  0
104105  1  0
105106  2  0
106100  1  0
101107  1  0
107108  2  0
108109  1  0
109110  2  0
110111  1  0
111112  2  0
112107  1  0
 17 91  1  0
M  END
>  <MOL_ID>
molbank-2017-M931-s001-mod

>  <DOI>
10.3390/M931

$$$$

File : molbank-2017-M929-s002.mol

 20 22  0  0  0  0  0  0  0  0999 V2000
   -3.0950   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3805   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6660   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6660    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3805    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0950    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9516   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2371   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2371    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9516    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5475   -0.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0325   -0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5475    0.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8575   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2700   -0.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0950   -0.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9516    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7611    1.2581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2371   -1.4437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2371    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  3  7  1  0
  8  9  1  0
 10  4  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13  9  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 10 17  2  0
 13 18  2  0
  9 10  1  0
  8  7  1  0
  8 19  1  1
  9 20  1  6
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  1  20
M  SBL   1  1  22
M  SMT   1 Me
M  SBV   1 22  -14.9413    3.9020
M  END
>  <MOL_ID>
molbank-2017-M929-s002

>  <DOI>
10.3390/M929

$$$$

File : molbank-2017-M929-s002-mod.mol

 20 22  0  0  0  0  0  0  0  0999 V2000
   -0.0167    1.3786    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2043   -0.6857   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3996    0.0385   -0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3755    1.4348   -0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1661    2.0978    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1802   -2.2012    0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5184   -2.6820    0.5360 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6047   -2.1241   -0.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7095   -0.6653   -0.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8223   -4.1767    0.3799 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3058   -4.1992    0.3099 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7782   -2.9941   -0.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1420   -5.3536    0.6482 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3583   -6.1952   -0.5830 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5750   -6.4840   -0.9735 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7678   -0.1095    0.1016 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9458   -2.6805   -0.2085 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6955   -2.3497    1.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1774   -2.3254   -1.8957 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  3  7  1  0
  8  9  1  0
 10  4  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13  9  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 10 17  2  0
 13 18  2  0
  9 10  1  0
  8  7  1  0
  8 19  1  0
  9 20  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  1  20
M  SBL   1  1  22
M  SMT   1 Me
M  SBV   1 22  -14.9413    3.9020
M  END
>  <MOL_ID>
molbank-2017-M929-s002-mod

>  <DOI>
10.3390/M929

$$$$

File : molbank-2017-M928-s002.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 33 1 0 0
M  V30 BEGIN ATOM
M  V30 1 C -3.568633 -0.424820 0.000000 0
M  V30 2 C -3.568633 -1.249820 0.000000 0
M  V30 3 C -2.854163 -1.662320 0.000000 0
M  V30 4 C -2.139692 -1.249820 0.000000 0
M  V30 5 C -2.139692 -0.424820 0.000000 0
M  V30 6 C -2.854163 -0.012320 0.000000 0
M  V30 7 O -1.425221 -1.662320 0.000000 0
M  V30 8 C -0.710751 -1.249820 0.000000 0
M  V30 9 C -0.710751 -0.424820 0.000000 0
M  V30 10 C -1.425221 -0.012320 0.000000 0
M  V30 11 O -2.854163 0.812680 0.000000 0
M  V30 12 O -1.425221 0.812680 0.000000 0
M  V30 13 C 0.003721 -1.662320 0.000000 0
M  V30 14 C 0.718192 -1.249820 0.000000 0
M  V30 15 C 0.718192 -0.424820 0.000000 0
M  V30 16 C 0.050837 -0.031956 0.000000 0
M  V30 17 C -0.421820 -0.977268 0.000000 0
M  V30 18 C 0.050837 -1.235081 0.000000 0
M  V30 19 N -0.441038 0.392775 0.000000 0
M  V30 20 C 0.383962 0.392775 0.000000 0
M  V30 21 C 0.638900 1.177398 0.000000 0
M  V30 22 C -0.028538 1.662320 0.000000 0
M  V30 23 C -0.695977 1.177398 0.000000 0
M  V30 24 O -1.410449 1.589898 0.000000 0
M  V30 25 C 1.432663 -0.012320 0.000000 0
M  V30 26 O 1.432663 0.809816 0.000000 0
M  V30 27 O 2.144653 -0.423387 0.000000 0
M  V30 28 C 3.568633 -0.423388 0.000000 0
M  V30 29 C 2.856643 -0.012320 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 28 29
M  V30 2 1 27 29
M  V30 3 2 25 26
M  V30 4 1 25 27
M  V30 5 1 15 25
M  V30 6 2 1 2
M  V30 7 1 2 3
M  V30 8 2 3 4
M  V30 9 1 4 5
M  V30 10 2 5 6
M  V30 11 1 6 1
M  V30 12 1 4 7
M  V30 13 1 7 8
M  V30 14 1 8 9
M  V30 15 1 9 10
M  V30 16 1 10 5
M  V30 17 1 6 11
M  V30 18 2 10 12
M  V30 19 1 8 13
M  V30 20 1 13 14
M  V30 21 1 14 15 CFG=3
M  V30 22 2 15 16
M  V30 23 1 9 16 CFG=3
M  V30 24 1 9 17
M  V30 25 1 17 18
M  V30 26 1 18 14
M  V30 27 1 17 19 CFG=3
M  V30 28 1 19 20
M  V30 29 1 20 21
M  V30 30 1 21 22
M  V30 31 1 22 23
M  V30 32 1 23 19
M  V30 33 2 23 24
M  V30 END BOND
M  V30 BEGIN SGROUP
M  V30 1 SUP 1 ATOMS=(5 25 26 27 28 29) XBONDS=(1 5) LABEL=CO2Et CSTATE=(4 5 -
M  V30 -0.714471 -0.412500 0)
M  V30 END SGROUP
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2017-M928-s002

>  <DOI>
10.3390/M928

$$$$

File : molbank-2017-M928-s002-mod.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 33 1 0 0
M  V30 BEGIN ATOM
M  V30 1 C -3.568633 -0.424820 0.000000 0
M  V30 2 C -3.568633 -1.249820 0.000000 0
M  V30 3 C -2.854163 -1.662320 0.000000 0
M  V30 4 C -2.139692 -1.249820 0.000000 0
M  V30 5 C -2.139692 -0.424820 0.000000 0
M  V30 6 C -2.854163 -0.012320 0.000000 0
M  V30 7 O -1.425221 -1.662320 0.000000 0
M  V30 8 C -0.710751 -1.249820 0.000000 0
M  V30 9 C -0.710751 -0.424820 0.000000 0
M  V30 10 C -1.425221 -0.012320 0.000000 0
M  V30 11 O -2.854163 0.812680 0.000000 0
M  V30 12 O -1.425221 0.812680 0.000000 0
M  V30 13 C 0.003721 -1.662320 0.000000 0
M  V30 14 C 0.718192 -1.249820 0.000000 0
M  V30 15 C 0.718192 -0.424820 0.000000 0
M  V30 16 C 0.050837 -0.031956 0.000000 0
M  V30 17 C -0.421820 -0.977268 0.000000 0
M  V30 18 C 0.050837 -1.235081 0.000000 0
M  V30 19 N -0.441038 0.392775 0.000000 0
M  V30 20 C 0.383962 0.392775 0.000000 0
M  V30 21 C 0.638900 1.177398 0.000000 0
M  V30 22 C -0.028538 1.662320 0.000000 0
M  V30 23 C -0.695977 1.177398 0.000000 0
M  V30 24 O -1.410449 1.589898 0.000000 0
M  V30 25 C 1.432663 -0.012320 0.000000 0
M  V30 26 O 1.432663 0.809816 0.000000 0
M  V30 27 O 2.144653 -0.423387 0.000000 0
M  V30 28 C 3.568633 -0.423388 0.000000 0
M  V30 29 C 2.856643 -0.012320 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 28 29
M  V30 2 1 27 29
M  V30 3 2 25 26
M  V30 4 1 25 27
M  V30 5 1 15 25
M  V30 6 2 1 2
M  V30 7 1 2 3
M  V30 8 2 3 4
M  V30 9 1 4 5
M  V30 10 2 5 6
M  V30 11 1 6 1
M  V30 12 1 4 7
M  V30 13 1 7 8
M  V30 14 1 8 9
M  V30 15 1 9 10
M  V30 16 1 10 5
M  V30 17 1 6 11
M  V30 18 2 10 12
M  V30 19 1 8 13
M  V30 20 1 13 14
M  V30 21 1 14 15 CFG=3
M  V30 22 2 15 16
M  V30 23 1 9 16 CFG=3
M  V30 24 1 9 17
M  V30 25 1 17 18
M  V30 26 1 18 14
M  V30 27 1 17 19 CFG=3
M  V30 28 1 19 20
M  V30 29 1 20 21
M  V30 30 1 21 22
M  V30 31 1 22 23
M  V30 32 1 23 19
M  V30 33 2 23 24
M  V30 END BOND
M  V30 BEGIN SGROUP
M  V30 1 SUP 1 ATOMS=(5 25 26 27 28 29) XBONDS=(1 5) LABEL=CO2Et CSTATE=(4 5 -
M  V30 -0.714471 -0.412500 0)
M  V30 END SGROUP
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2017-M928-s002-mod

>  <DOI>
10.3390/M928

$$$$

File : molbank-2017-M927-s002.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 25 1 0 0
M  V30 BEGIN ATOM
M  V30 1 C -2.857884 0.001432 0.000000 0
M  V30 2 C -2.857884 -0.823568 0.000000 0
M  V30 3 C -2.143413 -1.236068 0.000000 0
M  V30 4 C -1.428942 -0.823568 0.000000 0
M  V30 5 C -1.428942 0.001432 0.000000 0
M  V30 6 C -2.143413 0.413932 0.000000 0
M  V30 7 N -0.714471 -1.236068 0.000000 0
M  V30 8 C -0.000000 -0.823568 0.000000 0
M  V30 9 O -0.000000 0.001432 0.000000 0
M  V30 10 C -0.714471 0.413932 0.000000 0
M  V30 11 C -0.714471 1.238932 0.000000 0
M  V30 12 H -1.428942 1.651432 0.000000 0
M  V30 13 C 0.714471 -1.236068 0.000000 0
M  V30 14 C 0.714471 -2.061068 0.000000 0
M  V30 15 C 1.428942 -2.473568 0.000000 0
M  V30 16 C 2.143413 -2.061068 0.000000 0
M  V30 17 C 2.143413 -1.236068 0.000000 0
M  V30 18 C 1.428942 -0.823568 0.000000 0
M  V30 19 F 2.857884 -2.473568 0.000000 0
M  V30 20 C -0.000000 1.651432 0.000000 0
M  V30 21 O -0.000000 2.473568 0.000000 0
M  V30 22 O 0.711991 1.240365 0.000000 0
M  V30 23 C 1.423981 1.651432 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 22 23
M  V30 2 2 20 21
M  V30 3 1 20 22
M  V30 4 1 11 20
M  V30 5 2 1 2
M  V30 6 1 2 3
M  V30 7 2 3 4
M  V30 8 1 4 5
M  V30 9 2 5 6
M  V30 10 1 6 1
M  V30 11 1 4 7
M  V30 12 2 7 8
M  V30 13 1 8 9
M  V30 14 1 9 10
M  V30 15 1 10 5
M  V30 16 2 10 11
M  V30 17 1 11 12
M  V30 18 1 8 13
M  V30 19 2 13 14
M  V30 20 1 14 15
M  V30 21 2 15 16
M  V30 22 1 16 17
M  V30 23 2 17 18
M  V30 24 1 18 13
M  V30 25 1 16 19
M  V30 END BOND
M  V30 BEGIN SGROUP
M  V30 1 SUP 1 ATOMS=(4 20 21 22 23) XBONDS=(1 4) LABEL=CO2Me CSTATE=(4 4 -
M  V30 -0.714470 -0.412500 0)
M  V30 END SGROUP
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2017-M927-s002

>  <DOI>
10.3390/M927

$$$$

File : molbank-2017-M927-s002-mod.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 25 1 0 0
M  V30 BEGIN ATOM
M  V30 1 C -2.857884 0.001432 0.000000 0
M  V30 2 C -2.857884 -0.823568 0.000000 0
M  V30 3 C -2.143413 -1.236068 0.000000 0
M  V30 4 C -1.428942 -0.823568 0.000000 0
M  V30 5 C -1.428942 0.001432 0.000000 0
M  V30 6 C -2.143413 0.413932 0.000000 0
M  V30 7 N -0.714471 -1.236068 0.000000 0
M  V30 8 C -0.000000 -0.823568 0.000000 0
M  V30 9 O -0.000000 0.001432 0.000000 0
M  V30 10 C -0.714471 0.413932 0.000000 0
M  V30 11 C -0.714471 1.238932 0.000000 0
M  V30 12 H -1.428942 1.651432 0.000000 0
M  V30 13 C 0.714471 -1.236068 0.000000 0
M  V30 14 C 0.714471 -2.061068 0.000000 0
M  V30 15 C 1.428942 -2.473568 0.000000 0
M  V30 16 C 2.143413 -2.061068 0.000000 0
M  V30 17 C 2.143413 -1.236068 0.000000 0
M  V30 18 C 1.428942 -0.823568 0.000000 0
M  V30 19 F 2.857884 -2.473568 0.000000 0
M  V30 20 C -0.000000 1.651432 0.000000 0
M  V30 21 O -0.000000 2.473568 0.000000 0
M  V30 22 O 0.711991 1.240365 0.000000 0
M  V30 23 C 1.423981 1.651432 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 22 23
M  V30 2 2 20 21
M  V30 3 1 20 22
M  V30 4 1 11 20
M  V30 5 2 1 2
M  V30 6 1 2 3
M  V30 7 2 3 4
M  V30 8 1 4 5
M  V30 9 2 5 6
M  V30 10 1 6 1
M  V30 11 1 4 7
M  V30 12 2 7 8
M  V30 13 1 8 9
M  V30 14 1 9 10
M  V30 15 1 10 5
M  V30 16 2 10 11
M  V30 17 1 11 12
M  V30 18 1 8 13
M  V30 19 2 13 14
M  V30 20 1 14 15
M  V30 21 2 15 16
M  V30 22 1 16 17
M  V30 23 2 17 18
M  V30 24 1 18 13
M  V30 25 1 16 19
M  V30 END BOND
M  V30 BEGIN SGROUP
M  V30 1 SUP 1 ATOMS=(4 20 21 22 23) XBONDS=(1 4) LABEL=CO2Me CSTATE=(4 4 -
M  V30 -0.714470 -0.412500 0)
M  V30 END SGROUP
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2017-M927-s002-mod

>  <DOI>
10.3390/M927

$$$$

File : molbank-2017-M925-s002.mol

 22 22  0  0  0  0  0  0  0  0  1 V2000
   24.2339   -6.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0871   -6.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9301   -6.1461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3893   -6.7893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2341   -4.8002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.3963   -8.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5375   -6.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2480   -8.7904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1160  -10.1138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0301   -8.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8166  -10.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1454   -9.2491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6928   -6.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8411   -6.1060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.6999   -8.1071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.9964   -6.7649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8341   -4.7760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   31.1446   -6.0939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2999   -6.7528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.1376   -4.7639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.4482   -6.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6035   -6.7406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  8  2  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 12 11  2  0  0  0  0
  6  8  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2017-M925-s002

>  <DOI>
10.3390/M925

$$$$

File : molbank-2017-M925-s002-mod.mol

 22 22  0  0  0  0  0  0  0  0  1 V2000
   -0.0179    1.4668    0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1405   -0.6846    0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1400    2.1565    0.0028 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0792    2.0605    0.0184 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1202    3.6213    0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4185    1.4413   -0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1269    4.1160    1.4343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0412    4.3585    2.1867 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2215    4.3840    2.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4242    4.7814    3.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7685    4.8129    3.4375 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8433    1.2037   -1.4395 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9973    0.5582   -1.7003 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1467    1.5934   -2.3527 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4103    0.3273   -3.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5545    0.2466   -0.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7255   -0.4084   -3.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3001   -0.7298   -4.2730 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2627   -0.7089   -2.0636 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5662   -1.4380   -4.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0630   -1.7159   -5.6331 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  8  2  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 12 11  2  0  0  0  0
  6  8  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2017-M925-s002-mod

>  <DOI>
10.3390/M925

$$$$

File : molbank-2017-M924-s002.mol

 20 22  0  0  0  0  0  0  0  0999 V2000
   -3.4927    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4927   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7782   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0637   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0637    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7782    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3492    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6348    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3492   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3492    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0797    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7942    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7942   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5086   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2231   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2231    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5086    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0077   -1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4927   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0077    0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  4  9  1  0
  7 10  2  0
  8 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 16  1  0
M  END
>  <MOL_ID>
molbank-2017-M924-s002

>  <DOI>
10.3390/M924

$$$$

File : molbank-2017-M924-s002-mod.mol

 20 22  0  0  0  0  0  0  0  0999 V2000
    0.0476    1.4847   -0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0554    0.1027   -0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0795   -0.6827    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3357   -0.0902    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4434    1.3099   -0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2850    2.0907   -0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7718    1.9522   -0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8811    3.4045    0.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4795   -0.8785    0.0084 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7772    1.2722   -0.1059 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0980    3.9931    0.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2079    5.4529    0.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0541    6.2367    0.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1604    7.6052    0.4700 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4094    8.2124    0.4702 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5652    7.4370    0.3548 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4677    6.0646    0.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7737    9.5230    0.5677 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1686    9.5100    0.9236 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6496    8.2661    0.3811 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  4  9  1  0
  7 10  2  0
  8 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 16  1  0
M  END
>  <MOL_ID>
molbank-2017-M924-s002-mod

>  <DOI>
10.3390/M924

$$$$

File : molbank-2017-M923-s002.mol

 12 12  0  0  0  0  0  0  0  0999 V2000
   -1.4289    1.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.2048    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2048    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1409    1.4409    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7120    1.4409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.0298    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4265    1.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1409    1.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  1  7  1  0
  5  8  1  0
  3  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
M  END
>  <MOL_ID>
molbank-2017-M923-s002

>  <DOI>
10.3390/M923

$$$$

File : molbank-2017-M923-s002-mod.mol

 12 12  0  0  0  0  0  0  0  0999 V2000
   -0.0159    1.3210    0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1490   -0.6683   -0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3158   -0.0402   -0.0203 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3710    1.2865   -0.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1829    2.0138    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5253    2.1785    0.0212 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5667    1.9243   -0.0212 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1216   -2.4301   -0.0211 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6655   -2.7167   -0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7383    1.1062   -0.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9823    1.9969   -0.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  1  7  1  0
  5  8  1  0
  3  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
M  END
>  <MOL_ID>
molbank-2017-M923-s002-mod

>  <DOI>
10.3390/M923

$$$$

File : molbank-2017-M922-s002.mol

 33 35  0  0  0  0  0  0  0  0999 V2000
   -5.7158    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0
 30 31  1  0
 25 32  1  0
 32 33  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  7 11  2  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 10  1  0
  3 17  1  0
 14 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 26 29  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  30  31
M  SBL   1  1   1
M  SMT   1 ^OCH3
M  SBV   1   1    0.7145   -0.4125
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  32  33
M  SBL   2  1   3
M  SMT   2 OCH3
M  SBV   2   3    0.0000    0.8250
M  END
>  <MOL_ID>
molbank-2017-M922-s002

>  <DOI>
10.3390/M922

$$$$

File : molbank-2017-M922-s002-mod.mol

 33 35  0  0  0  0  0  0  0  0999 V2000
   -0.0163    1.3530    0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1770    2.0599    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1624    3.4440    0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0632    4.1276    0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2605    3.4047    0.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2328    2.0296    0.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0884    5.6016    0.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3668    6.3107    0.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3899    7.6619    0.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6747    8.3745    0.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9559    6.2287    0.0273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7015    9.7744    0.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9079   10.4371    0.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0984    9.7189    0.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0774    8.3287    0.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8766    7.6562    0.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3286    4.1373    0.0025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2852   10.3772    0.1173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4701    9.5784    0.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6808   10.4757    0.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6918   10.2258   -0.6553 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9025   11.1232   -0.6393 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1716   11.6285   -2.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9993   10.9130   -2.8785 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2478   11.3762   -4.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6627   12.5620   -4.5942 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8341   13.2743   -3.7420 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5948   12.8094   -2.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9032   13.0205   -5.8517 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2622   -0.6701    0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0613   10.6734   -4.9933 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6266    9.4651   -4.4807 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0
 30 31  1  0
 25 32  1  0
 32 33  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  7 11  2  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 10  1  0
  3 17  1  0
 14 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 26 29  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  30  31
M  SBL   1  1   1
M  SMT   1 ^OCH3
M  SBV   1   1    0.7145   -0.4125
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  32  33
M  SBL   2  1   3
M  SMT   2 OCH3
M  SBV   2   3    0.0000    0.8250
M  END
>  <MOL_ID>
molbank-2017-M922-s002-mod

>  <DOI>
10.3390/M922

$$$$

File : molbank-2016-M921-s001.mol

 31 32  0  0  0  0  0  0  0  0  1 V2000
   21.9518   -6.0815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1052   -6.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2553   -6.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2618   -4.7471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.4062   -6.7436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.4044   -8.0736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5589   -6.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5563   -8.7386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5563  -10.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4044  -10.7336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2526   -8.7386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2526  -10.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4043  -12.0636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.5561  -12.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7080  -12.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8598  -12.7287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0116  -12.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1634  -12.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3153  -12.0639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4671  -12.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6190  -12.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7098   -6.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8625   -6.0833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.7080   -8.0767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.0134   -6.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3172   -6.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3172   -8.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1652   -6.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1652   -8.7449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0134   -8.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8644   -4.7533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  9  8  1  0  0  0  0
  6  8  2  0  0  0  0
 10  9  2  0  0  0  0
 11  6  1  0  0  0  0
 12 10  1  0  0  0  0
 12 11  2  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  7 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 26  1  0  0  0  0
 29 27  1  0  0  0  0
 25 28  1  0  0  0  0
 30 29  1  0  0  0  0
 30 25  1  0  0  0  0
 23 31  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2016-M921-s001

>  <DOI>
10.3390/M921

$$$$

File : molbank-2016-M921-s001-mod.mol

 31 32  0  0  0  0  0  0  0  0  1 V2000
    1.7674   -1.6534    2.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9027   -1.5088    1.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3670   -2.2508    1.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6265   -2.9967    1.9413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2431   -2.1043    0.0026 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3969   -2.8961   -0.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9883   -1.1165   -1.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6482   -2.2974   -0.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7855   -3.0789   -0.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6785   -4.4619   -0.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2903   -4.2806   -0.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4289   -5.0608   -0.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7989   -5.2309   -0.1877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6147   -6.6478   -0.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9778   -7.3402   -0.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7806   -8.8573   -0.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1436   -9.5497   -0.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9464  -11.0668   -0.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3095  -11.7592   -0.2951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1123  -13.2763   -0.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4754  -13.9687   -0.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1970   -1.7580   -2.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1556   -1.0344   -3.2406 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1226   -2.9252   -2.0805 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9248   -1.6580   -4.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4757   -1.5554   -6.7551 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9666   -1.5023   -6.4155 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6723   -0.9042   -5.6275 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2191   -2.2561   -5.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4157   -1.6049   -3.9807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1000   -0.1009   -3.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  9  8  1  0  0  0  0
  6  8  2  0  0  0  0
 10  9  2  0  0  0  0
 11  6  1  0  0  0  0
 12 10  1  0  0  0  0
 12 11  2  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  7 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 26  1  0  0  0  0
 29 27  1  0  0  0  0
 25 28  1  0  0  0  0
 30 29  1  0  0  0  0
 30 25  1  0  0  0  0
 23 31  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2016-M921-s001-mod

>  <DOI>
10.3390/M921

$$$$

File : molbank-2016-M920-s002.mol

 14 14  0  0  0  0  0  0  0  0999 V2000
   -1.7665    0.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0669    0.3418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3384    0.7291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3095    1.5535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0091    1.9908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7376    1.6036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4368    0.4468    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.9448    1.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4835    1.7809    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7665    1.0681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7599   -0.7590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4727   -1.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4744   -1.9908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1062    0.1503    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  3  7  1  0
  7  8  2  0
  8  9  1  0
  9  4  1  0
  8 10  1  0
  7 11  1  0
 11 12  1  0
 12 13  1  0
M  CHG  2   7   1  14  -1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  11  12  13
M  SBL   1  1  12
M  SMT   1 CH2CH2OH
M  SBV   1  12   -0.3231    1.2058
M  END
>  <MOL_ID>
molbank-2016-M920-s002

>  <DOI>
10.3390/M920

$$$$

File : molbank-2016-M918-s002.mol

 33 36  0  0  0  0  0  0  0  0999 V2000
   -2.1446    0.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1446   -0.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4301   -0.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7157   -0.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7157    0.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4301    1.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0012   -0.6160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7133   -0.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7133    0.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0012    1.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4253   -0.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4253   -1.4396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1398   -1.8521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8543   -1.4396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8543   -0.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1398   -0.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4253    1.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1374    0.6215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4253    1.8549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0012    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7133   -1.8521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4277   -1.4396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1422   -1.8521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1422   -2.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4277   -3.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7133   -2.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7133    2.2674    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.7133    3.0896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4253    1.8562    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.8543   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0012   -1.4410    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8085   -1.2982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2800   -2.2136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  5  1  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  9 17  1  0
 17 18  1  0
 17 19  2  0
 10 20  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 20 27  1  0
 27 28  2  0
 27 29  1  0
 24 30  1  0
  7 31  1  0
 21 31  1  0
 31 32  2  0
 31 33  2  0
M  CHG  2  27   1  29  -1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  27  28  29
M  SBL   1  1  29
M  SMT   1 NO2
M  SBV   1 29  -15.0213   11.6623
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  1  30
M  SBL   2  1  32
M  SMT   2 Me
M  SBV   2 32  -15.0213   10.8401
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  3  31  32  33
M  SBL   3  2  33  34
M  SMT   3 SO2
M  SBV   3 33  -14.3092   10.4262
M  SBV   3 34  -13.5971   11.6623
M  END
>  <MOL_ID>
molbank-2016-M918-s002

>  <DOI>
10.3390/M918

$$$$

File : molbank-2016-M918-s002-mod.mol

 33 36  0  0  0  0  0  0  0  0999 V2000
    0.3909    0.0591    0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6806   -1.1267   -0.6453 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9903   -1.4478   -0.9426 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0158   -0.5790   -0.5889 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7237    0.6123    0.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4089    0.9254    0.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3385   -0.9149   -0.8857 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3679   -0.2821   -0.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1598    0.9088    0.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8152    1.5730    0.4436 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7146   -0.8864   -0.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7905   -0.1982   -0.8099 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0462   -0.7688   -0.8106 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2416   -2.0199   -0.2524 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1805   -2.7073    0.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9204   -2.1467    0.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2309    1.5179    1.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2251    1.1062    0.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0443    2.5122    1.7463 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8159    2.7483   -0.5360 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1178   -1.4571   -3.5749 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9838   -0.7311   -4.3712 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5577   -0.2487   -5.5945 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2659   -0.4927   -6.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4003   -1.2194   -5.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8259   -1.7006   -4.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7082    3.7982   -0.0385 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.5831    4.2454   -0.7582 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5752    4.2239    1.0949 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8012    0.0341   -7.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6631   -2.0782   -2.0188 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0784   -2.1759   -2.0994 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8240   -3.1830   -1.7114 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  5  1  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  9 17  1  0
 17 18  1  0
 17 19  2  0
 10 20  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 20 27  1  0
 27 28  2  0
 27 29  1  0
 24 30  1  0
  7 31  1  0
 21 31  1  0
 31 32  2  0
 31 33  2  0
M  CHG  2  27   1  29  -1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  27  28  29
M  SBL   1  1  29
M  SMT   1 NO2
M  SBV   1 29  -15.0213   11.6623
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  1  30
M  SBL   2  1  32
M  SMT   2 Me
M  SBV   2 32  -15.0213   10.8401
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  3  31  32  33
M  SBL   3  2  33  34
M  SMT   3 SO2
M  SBV   3 33  -14.3092   10.4262
M  SBV   3 34  -13.5971   11.6623
M  END
>  <MOL_ID>
molbank-2016-M918-s002-mod

>  <DOI>
10.3390/M918

$$$$

File : molbank-2016-M919-s002.mol

 34 34  0  0  0  0  0  0  0  0999 V2000
   -0.8317    0.3876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4191   -0.3268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3878   -0.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4740    0.6652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2797    1.0008    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1885    1.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6521    0.4739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0009   -0.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1370   -0.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6220   -0.8610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8554   -1.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3705   -1.9740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9030    0.6652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1885    1.9027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6174    1.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6174    1.9027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6174    2.7276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3319    2.3152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9030    2.3152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0299    0.3633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4424    1.0777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2864   -1.6146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4424   -0.7748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4725    0.5601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3165   -0.2798    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1068   -1.5284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5228   -1.7915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6091   -0.9711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7060   -2.7276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1145   -2.6414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4501   -1.8877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8294   -1.5142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6140   -1.2593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7855   -0.4524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  1  1  0
  4  6  1  0
  1  7  2  0
  3  8  1  0
  7  9  1  0
  9 10  1  0
  2 11  1  0
 11 12  1  0
  6 13  1  0
  6 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 15 20  1  0
 15 21  1  0
 10 22  1  0
 10 23  1  0
  9 25  1  0
 10 26  1  0
  9 24  1  0
 11 27  1  0
 11 28  1  0
 12 29  1  0
 12 30  1  0
 12 31  1  0
  8 32  1  0
  8 33  1  0
  8 34  1  0
M  END
>  <MOL_ID>
molbank-2016-M919-s002

>  <DOI>
10.3390/M919

$$$$

File : molbank-2016-M919-s002-mod.mol

 34 34  0  0  0  0  0  0  0  0999 V2000
   -0.0895    1.6799   -0.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2165    0.3524    0.1567 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9165   -0.3640    0.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0871    0.2686    0.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6569    1.9484   -0.3205 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4303   -0.3087    0.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0478    2.5562   -0.3217 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8782   -1.8299    0.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4470    2.1224   -0.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3605    3.3415   -0.4495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5302   -0.2590    0.3724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9700   -0.0258    1.8191 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5091    0.4650   -0.1258 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5743   -1.4861    0.3845 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7895   -0.1645   -0.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8824    0.8630   -0.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7366    1.2652   -1.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8302    1.6729    0.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8591    0.3828   -0.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9354   -0.5667    0.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8418   -0.9744   -0.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1469    3.8472   -1.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4015    3.0187   -0.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6238    1.4369   -1.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6605    1.6168    0.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1837    4.0270    0.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2560    0.1909   -0.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4686   -1.3301    0.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9199    1.0390    2.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9936   -0.3773    1.9489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3099   -0.5729    2.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8146   -2.4187   -0.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7846   -2.0985    1.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0077   -2.0328    1.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  1  1  0
  4  6  1  0
  1  7  2  0
  3  8  1  0
  7  9  1  0
  9 10  1  0
  2 11  1  0
 11 12  1  0
  6 13  1  0
  6 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 15 20  1  0
 15 21  1  0
 10 22  1  0
 10 23  1  0
  9 25  1  0
 10 26  1  0
  9 24  1  0
 11 27  1  0
 11 28  1  0
 12 29  1  0
 12 30  1  0
 12 31  1  0
  8 32  1  0
  8 33  1  0
  8 34  1  0
M  END
>  <MOL_ID>
molbank-2016-M919-s002-mod

>  <DOI>
10.3390/M919

$$$$

File : molbank-2016-M917-s002.mol

 44 48  0  0  0  0  0  0  0  0999 V2000
   -2.7498    3.4287   -2.1992 C   0  0  0  0  0  0  0  0  0  1
   -2.6984    2.0855   -1.7402 C   0  0  0  0  0  0  0  0  0  2
   -0.3627    1.9155   -2.4546 C   0  0  0  0  0  0  0  0  0  3
   -0.4690    3.2093   -3.0027 C   0  0  0  0  0  0  0  0  0  4
   -1.6744    3.9635   -2.8588 C   0  0  0  0  0  0  0  0  0  5
    1.9854    1.8771   -3.1513 C   0  0  0  0  0  0  0  0  0  6
    1.8190    3.1238   -3.8098 C   0  0  0  0  0  0  0  0  0  7
    0.6312    3.7998   -3.6962 C   0  0  0  0  0  0  0  0  0  8
    0.9557    1.3083   -2.4392 C   0  0  0  0  0  0  0  0  0  9
   -1.5722    1.3193   -1.9176 C   0  0  0  0  0  0  0  0  0 10
    1.1164    0.1851   -1.7129 N   0  0  0  0  0  0  0  0  0 11
    2.0575   -0.7760   -1.4236 C   0  0  0  0  0  0  0  0  0 12
    1.3141   -1.7900   -0.8638 N   0  0  0  0  0  0  0  0  0 13
    3.6177   -0.7080   -1.6276 S   0  0  0  0  0  0  0  0  0 14
   -1.5164    0.0216   -1.5624 N   0  0  0  0  0  0  0  0  0 15
   -2.2399   -0.8978   -0.8371 C   0  0  0  0  0  0  0  0  0 16
   -3.7961   -0.9465   -0.5995 S   0  0  0  0  0  0  0  0  0 17
   -1.2722   -1.7320   -0.3262 N   0  0  0  0  0  0  0  0  0 18
    1.4367   -2.7615    0.0609 C   0  0  0  0  0  0  0  0  0 19
   -1.1302   -2.9417    0.2492 C   0  0  0  0  0  0  0  0  0 20
    0.2205   -3.3993    0.5235 C   0  0  0  0  0  0  0  0  0 21
    0.3596   -4.5398    1.3422 C   0  0  0  0  0  0  0  0  0 22
    1.6398   -4.9252    1.8402 C   0  0  0  0  0  0  0  0  0 23
    2.7572   -4.1981    1.5128 C   0  0  0  0  0  0  0  0  0 24
    2.6516   -3.1174    0.6012 C   0  0  0  0  0  0  0  0  0 25
   -2.2061   -3.7340    0.5709 C   0  0  0  0  0  0  0  0  0 26
   -2.0331   -4.9499    1.2840 C   0  0  0  0  0  0  0  0  0 27
   -0.7820   -5.3196    1.7038 C   0  0  0  0  0  0  0  0  0 28
   -3.6720    4.0189   -2.0718 H   0  0  0  0  0  0  0  0  0 29
   -3.6102    1.6764   -1.2822 H   0  0  0  0  0  0  0  0  0 30
   -1.7434    4.9902   -3.2542 H   0  0  0  0  0  0  0  0  0 31
    2.9828    1.4181   -3.1912 H   0  0  0  0  0  0  0  0  0 32
    2.6665    3.5811   -4.3457 H   0  0  0  0  0  0  0  0  0 33
    0.5381    4.8012   -4.1468 H   0  0  0  0  0  0  0  0  0 34
    0.2590    0.0334   -1.2097 H   0  0  0  0  0  0  0  0  0 35
    0.3592   -1.7985   -1.1830 H   0  0  0  0  0  0  0  0  0 36
   -0.6400   -0.3451   -1.8966 H   0  0  0  0  0  0  0  0  0 37
   -0.3587   -1.3128   -0.3633 H   0  0  0  0  0  0  0  0  0 38
    1.7436   -5.7936    2.5114 H   0  0  0  0  0  0  0  0  0 39
    3.7424   -4.4864    1.9148 H   0  0  0  0  0  0  0  0  0 40
    3.5827   -2.6104    0.3114 H   0  0  0  0  0  0  0  0  0 41
   -3.2366   -3.4318    0.3380 H   0  0  0  0  0  0  0  0  0 42
   -2.9117   -5.5536    1.5640 H   0  0  0  0  0  0  0  0  0 43
   -0.6680   -6.2249    2.3221 H   0  0  0  0  0  0  0  0  0 44
  2  1  2  0  0  0
  1  5  1  0  0  0
  1 29  1  0  0  0
  2 10  1  0  0  0
  2 30  1  0  0  0
  3  4  1  0  0  0
  3  9  1  0  0  0
  3 10  2  0  0  0
  4  5  2  0  0  0
  4  8  1  0  0  0
  5 31  1  0  0  0
  6  7  1  0  0  0
  6  9  2  0  0  0
  6 32  1  0  0  0
  7  8  2  0  0  0
  7 33  1  0  0  0
  8 34  1  0  0  0
  9 11  1  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 35  1  0  0  0
 13 12  1  0  0  0
 14 12  2  0  0  0
 19 13  1  0  0  0
 13 36  1  0  0  0
 16 15  1  0  0  0
 15 37  1  0  0  0
 16 17  2  0  0  0
 16 18  1  0  0  0
 20 18  1  0  0  0
 18 38  1  0  0  0
 19 21  2  0  0  0
 19 25  1  0  0  0
 20 21  1  0  0  0
 20 26  2  0  0  0
 22 21  1  0  0  0
 22 23  2  0  0  0
 22 28  1  0  0  0
 24 23  1  0  0  0
 23 39  1  0  0  0
 24 25  2  0  0  0
 40 24  1  0  0  0
 25 41  1  0  0  0
 26 27  1  0  0  0
 26 42  1  0  0  0
 27 28  2  0  0  0
 43 27  1  0  0  0
 44 28  1  0  0  0
M  END
>  <MOL_ID>
molbank-2016-M917-s002

>  <DOI>
10.3390/M917

$$$$

File : molbank-2016-M917-s002-mod.mol

 44 48  0  0  0  0  0  0  0  0999 V2000
   -0.0167    1.3829    0.0096 C   0  0  0  0  0  0  0  0  0  1
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  2
    2.3941    0.0195   -0.1981 C   0  0  0  0  0  0  0  0  0  3
    2.3687    1.4254   -0.0374 C   0  0  0  0  0  0  0  0  0  4
    1.1397    2.1042    0.0025 C   0  0  0  0  0  0  0  0  0  5
    4.8000    0.0793   -0.3289 C   0  0  0  0  0  0  0  0  0  6
    4.7640    1.4390   -0.0267 C   0  0  0  0  0  0  0  0  0  7
    3.5881    2.1139    0.1015 C   0  0  0  0  0  0  0  0  0  8
    3.6136   -0.6214   -0.4660 C   0  0  0  0  0  0  0  0  0  9
    1.2026   -0.7156   -0.0564 C   0  0  0  0  0  0  0  0  0 10
    3.5782   -1.9060   -0.9445 N   0  0  0  0  0  0  0  0  0 11
    4.3380   -2.9701   -0.6350 C   0  0  0  0  0  0  0  0  0 12
    3.7513   -4.0822   -1.1021 N   0  0  0  0  0  0  0  0  0 13
    5.8172   -2.9154    0.2189 S   0  0  0  0  0  0  0  0  0 14
    1.0833   -2.0764    0.1156 N   0  0  0  0  0  0  0  0  0 15
    1.0613   -3.1842   -0.6397 C   0  0  0  0  0  0  0  0  0 16
    0.8585   -3.1769   -2.3423 S   0  0  0  0  0  0  0  0  0 17
    1.2125   -4.3072    0.0842 N   0  0  0  0  0  0  0  0  0 18
    3.9260   -5.3982   -0.7762 C   0  0  0  0  0  0  0  0  0 19
    1.5811   -5.6156   -0.1328 C   0  0  0  0  0  0  0  0  0 20
    2.8202   -6.1831   -0.4279 C   0  0  0  0  0  0  0  0  0 21
    2.9841   -7.5904   -0.3511 C   0  0  0  0  0  0  0  0  0 22
    4.2778   -8.1379   -0.3657 C   0  0  0  0  0  0  0  0  0 23
    5.3534   -7.3270   -0.5665 C   0  0  0  0  0  0  0  0  0 24
    5.1994   -5.9631   -0.7923 C   0  0  0  0  0  0  0  0  0 25
    0.4669   -6.4877   -0.0353 C   0  0  0  0  0  0  0  0  0 26
    0.6239   -7.8589   -0.1293 C   0  0  0  0  0  0  0  0  0 27
    1.8547   -8.4250   -0.2736 C   0  0  0  0  0  0  0  0  0 28
   -0.9647    1.9004    0.0260 H   0  0  0  0  0  0  0  0  0 29
   -0.9364   -0.5429    0.0391 H   0  0  0  0  0  0  0  0  0 30
    1.1123    3.1833    0.0267 H   0  0  0  0  0  0  0  0  0 31
    5.7498   -0.4203   -0.4565 H   0  0  0  0  0  0  0  0  0 32
    5.6940    1.9709    0.1113 H   0  0  0  0  0  0  0  0  0 33
    3.5898    3.1740    0.3099 H   0  0  0  0  0  0  0  0  0 34
    2.8972   -2.0679   -1.6467 H   0  0  0  0  0  0  0  0  0 35
    3.0888   -3.9248   -1.8243 H   0  0  0  0  0  0  0  0  0 36
    0.9850   -2.3009    1.0824 H   0  0  0  0  0  0  0  0  0 37
    0.9946   -4.1522    1.0398 H   0  0  0  0  0  0  0  0  0 38
    4.4170   -9.1995   -0.2171 H   0  0  0  0  0  0  0  0  0 39
    6.3466   -7.7514   -0.5515 H   0  0  0  0  0  0  0  0  0 40
    6.0665   -5.3452   -0.9808 H   0  0  0  0  0  0  0  0  0 41
   -0.5193   -6.0687    0.1132 H   0  0  0  0  0  0  0  0  0 42
   -0.2484   -8.4960   -0.0871 H   0  0  0  0  0  0  0  0  0 43
    1.9641   -9.4986   -0.3282 H   0  0  0  0  0  0  0  0  0 44
  2  1  2  0  0  0
  1  5  1  0  0  0
  1 29  1  0  0  0
  2 10  1  0  0  0
  2 30  1  0  0  0
  3  4  1  0  0  0
  3  9  1  0  0  0
  3 10  2  0  0  0
  4  5  2  0  0  0
  4  8  1  0  0  0
  5 31  1  0  0  0
  6  7  1  0  0  0
  6  9  2  0  0  0
  6 32  1  0  0  0
  7  8  2  0  0  0
  7 33  1  0  0  0
  8 34  1  0  0  0
  9 11  1  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 35  1  0  0  0
 13 12  1  0  0  0
 14 12  2  0  0  0
 19 13  1  0  0  0
 13 36  1  0  0  0
 16 15  1  0  0  0
 15 37  1  0  0  0
 16 17  2  0  0  0
 16 18  1  0  0  0
 20 18  1  0  0  0
 18 38  1  0  0  0
 19 21  2  0  0  0
 19 25  1  0  0  0
 20 21  1  0  0  0
 20 26  2  0  0  0
 22 21  1  0  0  0
 22 23  2  0  0  0
 22 28  1  0  0  0
 24 23  1  0  0  0
 23 39  1  0  0  0
 24 25  2  0  0  0
 40 24  1  0  0  0
 25 41  1  0  0  0
 26 27  1  0  0  0
 26 42  1  0  0  0
 27 28  2  0  0  0
 43 27  1  0  0  0
 44 28  1  0  0  0
M  END
>  <MOL_ID>
molbank-2016-M917-s002-mod

>  <DOI>
10.3390/M917

$$$$

File : molbank-2016-M916-s002.mol

 59 65  0  0  1  0  0  0  0  0  1 V2000
   13.2180  -11.8658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2180  -13.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0661  -11.2008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0661  -13.8608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9143  -11.8658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9143  -13.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4698  -11.1207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0661  -15.4312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6145  -11.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6145   -9.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7106  -14.0692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4698   -9.5183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6216   -8.8533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6216   -7.5233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7735   -9.5183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7735   -6.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9253   -8.8533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9253   -7.5233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4127   -8.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6021   -7.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5568   -6.2258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8370   -6.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7464   -4.9093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0265   -5.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9812   -4.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3100  -15.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0203  -15.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6568  -17.0836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0940  -14.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3670  -17.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8043  -15.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4408  -16.4540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1267  -12.8193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8769  -14.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8643  -16.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0857  -17.7362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3321  -18.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0605  -18.5836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5534  -19.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2819  -19.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5283  -20.3591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2710  -15.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8734  -14.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8734  -13.1718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0752  -15.4633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5239  -12.5148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0752  -17.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5677  -13.3390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8034  -12.8472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3758  -14.6552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8472  -13.6715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4196  -15.4794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6553  -14.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9234  -17.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9234  -19.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7715  -17.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7714  -19.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6197  -17.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6197  -19.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  1  7  1  1  0  0  0
  4  8  1  1  0  0  0
  5  9  1  1  0  0  0
  9 10  1  0  0  0  0
  6 11  1  6  0  0  0
  7 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 13  2  0  0  0  0
 16 14  2  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 18 17  2  0  0  0  0
 12 13  1  0  0  0  0
 10 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 20  2  0  0  0  0
 23 21  2  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 25 24  2  0  0  0  0
 19 20  1  0  0  0  0
 11 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 27  2  0  0  0  0
 30 28  2  0  0  0  0
 31 29  1  0  0  0  0
 32 30  1  0  0  0  0
 32 31  2  0  0  0  0
 26 27  1  0  0  0  0
  2 33  1  1  0  0  0
  2 34  1  6  0  0  0
  8 35  1  0  0  0  0
 37 36  1  0  0  0  0
 38 36  2  0  0  0  0
 39 37  2  0  0  0  0
 40 38  1  0  0  0  0
 41 39  1  0  0  0  0
 41 40  2  0  0  0  0
 35 36  1  0  0  0  0
 34 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 44 46  1  0  0  0  0
 45 47  1  0  0  0  0
 49 48  1  0  0  0  0
 50 48  2  0  0  0  0
 51 49  2  0  0  0  0
 52 50  1  0  0  0  0
 53 51  1  0  0  0  0
 53 52  2  0  0  0  0
 46 48  1  0  0  0  0
 55 54  1  0  0  0  0
 56 54  2  0  0  0  0
 57 55  2  0  0  0  0
 58 56  1  0  0  0  0
 59 57  1  0  0  0  0
 59 58  2  0  0  0  0
 47 54  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2016-M916-s002

>  <DOI>
10.3390/M916

$$$$

File : molbank-2016-M916-s002-mod.mol

 59 65  0  0  1  0  0  0  0  0  1 V2000
   -1.4365    3.4295    0.4741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4224    2.2992    0.2800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7435    4.6443    0.7672 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4337    2.1692    1.5435 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0361    4.5972    1.9639 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1094    3.5138    1.8296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2016    3.5938   -0.7216 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4312    1.1657    1.3440 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7061    5.9539    2.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2955    6.9490    2.4103 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8532    3.4250    3.0466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2566    4.5512   -0.6096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9931    4.6428   -1.9212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0773    3.8203   -2.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5880    5.5533   -2.8792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7564    3.9083   -3.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2671    5.6413   -4.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3516    4.8191   -4.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2270    8.2602    2.6335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9108    9.2237    2.8528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3900    9.4484    4.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4717    9.8872    1.7775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4299   10.3365    4.3316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5116   10.7753    1.9793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9904   11.0003    3.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1232    4.0785    3.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8026    3.9510    4.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6267    2.8713    4.5966 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6062    4.9167    5.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2544    2.7573    5.8229 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2339    4.8027    6.5353 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0584    3.7232    6.7921 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4173    2.5976   -0.8371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1527    1.0046    0.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8179    0.4847    2.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8684   -0.5454    2.2131 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2072   -0.2031    2.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4934   -1.8341    1.8820 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1710   -1.1495    1.9569 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4573   -2.7805    1.5884 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7961   -2.4384    1.6263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0182    0.5616    0.9089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2660    1.3342    2.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6184    1.7955    2.1996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0349    0.4858    3.3053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8657    2.8279    3.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6891    1.1883    4.5008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2675    3.3518    2.9787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3140    2.7755    3.6742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5061    4.4123    2.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5990    3.2597    3.5158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7912    4.8965    1.9663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8375    4.3205    2.6622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3091    0.1993    5.5725 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0062   -0.2049    5.7049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2748   -0.2993    6.4267 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3557   -1.1078    6.6916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9252   -1.2022    7.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6099   -1.6060    7.5462 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 13  2  0  0  0  0
 16 14  2  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 18 17  2  0  0  0  0
 12 13  1  0  0  0  0
 10 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 20  2  0  0  0  0
 23 21  2  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 25 24  2  0  0  0  0
 19 20  1  0  0  0  0
 11 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 27  2  0  0  0  0
 30 28  2  0  0  0  0
 31 29  1  0  0  0  0
 32 30  1  0  0  0  0
 32 31  2  0  0  0  0
 26 27  1  0  0  0  0
  2 33  1  0  0  0  0
  2 34  1  0  0  0  0
  8 35  1  0  0  0  0
 37 36  1  0  0  0  0
 38 36  2  0  0  0  0
 39 37  2  0  0  0  0
 40 38  1  0  0  0  0
 41 39  1  0  0  0  0
 41 40  2  0  0  0  0
 35 36  1  0  0  0  0
 34 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 44 46  1  0  0  0  0
 45 47  1  0  0  0  0
 49 48  1  0  0  0  0
 50 48  2  0  0  0  0
 51 49  2  0  0  0  0
 52 50  1  0  0  0  0
 53 51  1  0  0  0  0
 53 52  2  0  0  0  0
 46 48  1  0  0  0  0
 55 54  1  0  0  0  0
 56 54  2  0  0  0  0
 57 55  2  0  0  0  0
 58 56  1  0  0  0  0
 59 57  1  0  0  0  0
 59 58  2  0  0  0  0
 47 54  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2016-M916-s002-mod

>  <DOI>
10.3390/M916

$$$$

File : molbank-2016-M915-s002.mol

 31 35  0  0  0  0  0  0  0  0999 V2000
   -3.1725   -1.7550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8725   -2.5050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5750   -0.2550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8725    0.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1725   -0.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6000    0.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4800   -1.0050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6000   -2.2175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5750   -1.7550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8725    1.9950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5750    2.7450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7250    1.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0225    2.7450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0225    4.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7250    4.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5750    4.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3225    4.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6225    4.2450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3225    6.4950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0625   -3.6450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5300   -3.9575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9925   -5.3825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9900   -6.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5225   -6.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0600   -4.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7775    2.7525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2450    2.4425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9950    3.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9925    4.8550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8550    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3050    6.3225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  2  0  0  0  0
  6  7  2  0  0  0  0
  1  8  1  0  0  0  0
  6  5  1  0  0  0  0
  7  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9  2  2  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
  8 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 18 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 18 29  1  0  0  0  0
 27 30  1  0  0  0  0
 29 31  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2016-M915-s002

>  <DOI>
10.3390/M915

$$$$

File : molbank-2016-M915-s002-mod.mol

 31 35  0  0  0  0  0  0  0  0999 V2000
    0.2188    1.6951   -1.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3548    0.5475   -2.0605 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5535    0.3240   -1.3778 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5175    1.4583   -0.6873 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3188    2.1975   -0.6766 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9042    3.4083   -0.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3376    3.6272   -0.4086 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7988    2.5906   -1.2300 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4951   -0.1072   -2.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6295    1.9021    0.0043 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7682    1.1054    0.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0276    1.6970    0.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1517    0.9151    0.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0322   -0.4786    0.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7653   -1.0694    0.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453   -0.2813    0.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2379   -1.3221    0.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1319   -2.6607    0.1768 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3278   -0.8109    0.4571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0823    2.4889   -1.7813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1842    2.9406   -1.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4485    2.8394   -1.6137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6177    2.2888   -2.8708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5225    1.8380   -3.5846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2550    1.9413   -3.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9395   -3.3891    0.0761 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2408   -4.6572   -0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6362   -4.7847    0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1651   -3.5469    0.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2552   -5.7901   -0.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6318   -3.2089    0.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  2  0  0  0  0
  6  7  2  0  0  0  0
  1  8  1  0  0  0  0
  6  5  1  0  0  0  0
  7  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9  2  2  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
  8 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 18 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 18 29  1  0  0  0  0
 27 30  1  0  0  0  0
 29 31  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2016-M915-s002-mod

>  <DOI>
10.3390/M915

$$$$

File : molbank-2016-M913-s001.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 12 12 3 0 0
M  V30 BEGIN ATOM
M  V30 1 C -0.441941 0.827370 0.000000 0
M  V30 2 C -0.228077 0.030793 0.000000 0
M  V30 3 C 0.595570 0.030793 0.000000 0
M  V30 4 C 0.891326 0.827370 0.000000 0
M  V30 5 O 0.250411 1.346463 0.000000 0
M  V30 6 O 1.008410 -0.683891 0.000000 0
M  V30 7 O 1.606011 1.240209 0.000000 0
M  V30 8 C -1.155948 1.240209 0.000000 0
M  V30 9 O -1.606011 -0.339407 0.000000 0
M  V30 10 C -0.811465 -0.552595 0.000000 0
M  V30 11 C -0.598955 -1.346463 0.000000 0
M  V30 12 C 1.606011 0.415208 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 8
M  V30 2 1 10 11
M  V30 3 2 9 10
M  V30 4 1 2 10
M  V30 5 1 4 12 CFG=3
M  V30 6 2 1 2
M  V30 7 1 2 3
M  V30 8 1 3 4
M  V30 9 1 4 5
M  V30 10 1 5 1
M  V30 11 2 3 6
M  V30 12 1 4 7 CFG=1
M  V30 END BOND
M  V30 BEGIN SGROUP
M  V30 1 SUP 1 ATOMS=(1 8) XBONDS=(1 1) LABEL="^Me" CSTATE=(4 1 0.714007 -
M  V30 -0.412839 0)
M  V30 2 SUP 2 ATOMS=(3 9 10 11) XBONDS=(1 4) LABEL="^Ac" CSTATE=(4 4 -
M  V30 0.583388 0.583388 0)
M  V30 3 SUP 3 ATOMS=(1 12) XBONDS=(1 5) LABEL=Me CSTATE=(4 5 -0.714685 -
M  V30 0.412162 0)
M  V30 END SGROUP
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2016-M913-s001

>  <DOI>
10.3390/M913

$$$$

File : molbank-2016-M913-s001-mod.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 12 12 3 0 0
M  V30 BEGIN ATOM
M  V30 1 C -0.441941 0.827370 0.000000 0
M  V30 2 C -0.228077 0.030793 0.000000 0
M  V30 3 C 0.595570 0.030793 0.000000 0
M  V30 4 C 0.891326 0.827370 0.000000 0
M  V30 5 O 0.250411 1.346463 0.000000 0
M  V30 6 O 1.008410 -0.683891 0.000000 0
M  V30 7 O 1.606011 1.240209 0.000000 0
M  V30 8 C -1.155948 1.240209 0.000000 0
M  V30 9 O -1.606011 -0.339407 0.000000 0
M  V30 10 C -0.811465 -0.552595 0.000000 0
M  V30 11 C -0.598955 -1.346463 0.000000 0
M  V30 12 C 1.606011 0.415208 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 8
M  V30 2 1 10 11
M  V30 3 2 9 10
M  V30 4 1 2 10
M  V30 5 1 4 12 CFG=3
M  V30 6 2 1 2
M  V30 7 1 2 3
M  V30 8 1 3 4
M  V30 9 1 4 5
M  V30 10 1 5 1
M  V30 11 2 3 6
M  V30 12 1 4 7 CFG=1
M  V30 END BOND
M  V30 BEGIN SGROUP
M  V30 1 SUP 1 ATOMS=(1 8) XBONDS=(1 1) LABEL="^Me" CSTATE=(4 1 0.714007 -
M  V30 -0.412839 0)
M  V30 2 SUP 2 ATOMS=(3 9 10 11) XBONDS=(1 4) LABEL="^Ac" CSTATE=(4 4 -
M  V30 0.583388 0.583388 0)
M  V30 3 SUP 3 ATOMS=(1 12) XBONDS=(1 5) LABEL=Me CSTATE=(4 5 -0.714685 -
M  V30 0.412162 0)
M  V30 END SGROUP
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2016-M913-s001-mod

>  <DOI>
10.3390/M913

$$$$

File : molbank-2016-M912-s002.mol

 29 31  0  0  0  0  0  0  0  0999 V2000
   -2.1438    0.7161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1438   -0.1089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4294   -0.5214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149   -0.1089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149    0.7161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4294    1.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0020    1.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0020    1.9527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004   -0.5214    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004   -1.3464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4270    1.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4270    1.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1414    0.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8559    1.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8559    1.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1414    2.3652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7116   -1.7575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7125   -1.7575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4270   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1414   -1.7575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8559   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5704   -1.7575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5704   -2.5825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8559   -2.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1414   -2.5825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5704    0.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7125    2.3652    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1840    2.9950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2410    2.9950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  2  0
  4  9  1  0
  9 10  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 10 17  2  0
 10 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 14 26  1  0
  8 27  1  0
 11 27  1  0
 27 28  2  0
 27 29  2  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  1  26
M  SBL   1  1  27
M  SMT   1 Me
M  SBV   1 27  -11.1704   13.1626
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  3  27  28  29
M  SBL   2  2  28  29
M  SMT   2 SO2
M  SBV   2 28  -11.1704   13.9876
M  SBV   2 29  -12.5994   13.9876
M  END
>  <MOL_ID>
molbank-2016-M912-s002

>  <DOI>
10.3390/M912

$$$$

File : molbank-2016-M912-s002-mod.mol

 29 31  0  0  0  0  0  0  0  0999 V2000
   -0.0745    1.4369   -0.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0482    0.0527   -0.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1557   -0.6240   -0.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3497    0.0815   -0.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3270    1.4842   -0.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1019    2.1547   -0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5881    2.2450    0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7213    1.6254   -0.0571 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5661   -0.5998   -0.0428 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6764   -1.7740    0.6097 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4546    1.3178   -0.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9436    0.9784   -1.3976 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9799    0.0706   -1.5104 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5276   -0.4976   -0.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0392   -0.1575    0.8723 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0020    0.7493    0.9850 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6973   -2.2778    1.1235 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8714   -2.3886    0.6921 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9158   -3.6500    1.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3244   -4.1855    1.3980 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2023   -3.8440    2.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4944   -4.3352    2.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9085   -5.1682    1.3763 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0304   -5.5104    0.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7370   -5.0227    0.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6567   -1.4880   -0.4983 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1385    2.4804   -0.0059 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.1721    3.2727   -1.1851 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2291    3.0290    1.3018 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  2  0
  4  9  1  0
  9 10  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 10 17  2  0
 10 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 14 26  1  0
  8 27  1  0
 11 27  1  0
 27 28  2  0
 27 29  2  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  1  26
M  SBL   1  1  27
M  SMT   1 Me
M  SBV   1 27  -11.1704   13.1626
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  3  27  28  29
M  SBL   2  2  28  29
M  SMT   2 SO2
M  SBV   2 28  -11.1704   13.9876
M  SBV   2 29  -12.5994   13.9876
M  END
>  <MOL_ID>
molbank-2016-M912-s002-mod

>  <DOI>
10.3390/M912

$$$$

File : molbank-2016-M911-s002.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 19 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C -3.215119 0.000000 0.000000 0
M  V30 2 C -3.215119 -0.825000 0.000000 0
M  V30 3 C -2.500648 -1.237500 0.000000 0
M  V30 4 C -1.786177 -0.825000 0.000000 0
M  V30 5 C -1.786177 0.000000 0.000000 0
M  V30 6 C -2.500648 0.412500 0.000000 0
M  V30 7 C -1.071706 0.412500 0.000000 0
M  V30 8 C -0.357235 0.000000 0.000000 0
M  V30 9 N -1.071706 -1.237500 0.000000 0
M  V30 10 O -1.071706 1.237500 0.000000 0
M  V30 11 C 0.357235 0.412500 0.000000 0
M  V30 12 C 1.071706 0.000000 0.000000 0
M  V30 13 C 1.071706 -0.825000 0.000000 0
M  V30 14 C 1.786177 -1.237500 0.000000 0
M  V30 15 C 2.500648 -0.825000 0.000000 0
M  V30 16 C 2.500648 0.000000 0.000000 0
M  V30 17 C 1.786177 0.412500 0.000000 0
M  V30 18 Cl 3.215119 -1.237500 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 2 3 4
M  V30 4 1 4 5
M  V30 5 2 5 6
M  V30 6 1 6 1
M  V30 7 1 5 7
M  V30 8 1 7 8
M  V30 9 1 4 9
M  V30 10 2 7 10
M  V30 11 2 8 11
M  V30 12 1 11 12
M  V30 13 2 12 13
M  V30 14 1 13 14
M  V30 15 2 14 15
M  V30 16 1 15 16
M  V30 17 2 16 17
M  V30 18 1 17 12
M  V30 19 1 15 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2016-M911-s002

>  <DOI>
10.3390/M911

$$$$

File : molbank-2016-M911-s002-mod.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 19 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C -3.215119 0.000000 0.000000 0
M  V30 2 C -3.215119 -0.825000 0.000000 0
M  V30 3 C -2.500648 -1.237500 0.000000 0
M  V30 4 C -1.786177 -0.825000 0.000000 0
M  V30 5 C -1.786177 0.000000 0.000000 0
M  V30 6 C -2.500648 0.412500 0.000000 0
M  V30 7 C -1.071706 0.412500 0.000000 0
M  V30 8 C -0.357235 0.000000 0.000000 0
M  V30 9 N -1.071706 -1.237500 0.000000 0
M  V30 10 O -1.071706 1.237500 0.000000 0
M  V30 11 C 0.357235 0.412500 0.000000 0
M  V30 12 C 1.071706 0.000000 0.000000 0
M  V30 13 C 1.071706 -0.825000 0.000000 0
M  V30 14 C 1.786177 -1.237500 0.000000 0
M  V30 15 C 2.500648 -0.825000 0.000000 0
M  V30 16 C 2.500648 0.000000 0.000000 0
M  V30 17 C 1.786177 0.412500 0.000000 0
M  V30 18 Cl 3.215119 -1.237500 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 2 3 4
M  V30 4 1 4 5
M  V30 5 2 5 6
M  V30 6 1 6 1
M  V30 7 1 5 7
M  V30 8 1 7 8
M  V30 9 1 4 9
M  V30 10 2 7 10
M  V30 11 2 8 11
M  V30 12 1 11 12
M  V30 13 2 12 13
M  V30 14 1 13 14
M  V30 15 2 14 15
M  V30 16 1 15 16
M  V30 17 2 16 17
M  V30 18 1 17 12
M  V30 19 1 15 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2016-M911-s002-mod

>  <DOI>
10.3390/M911

$$$$

File : molbank-2016-M910-s002-mod.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C -0.409127 -0.044117 0.000000 0
M  V30 2 C -0.409127 -0.870020 0.000000 0
M  V30 3 C -0.985947 -1.283942 0.000000 0
M  V30 4 C -0.967550 -2.111784 0.000000 0
M  V30 5 C -0.409127 -2.525705 0.000000 0
M  V30 6 C 0.149295 -2.111784 0.000000 0
M  V30 7 C 0.167692 -1.283942 0.000000 0
M  V30 8 C 0.823435 0.557745 0.000000 0
M  V30 9 C -1.538038 0.540304 0.000000 0
M  V30 10 C 1.476262 0.223720 0.000000 0
M  V30 11 N 2.252632 0.628343 0.000000 0
M  V30 12 C 2.238203 1.366991 0.000000 0
M  V30 13 N 1.557780 1.701016 0.000000 0
M  V30 14 C 0.836600 1.296393 0.000000 0
M  V30 15 C -1.553081 1.289937 0.000000 0
M  V30 16 C -2.274351 1.693714 0.000000 0
M  V30 17 C -2.962180 1.347856 0.000000 0
M  V30 18 C -2.947137 0.598223 0.000000 0
M  V30 19 C -2.207471 0.194446 0.000000 0
M  V30 20 O 0.157771 1.629636 0.000000 0
M  V30 21 O 1.463192 -0.513200 0.000000 0
M  V30 22 O -2.229299 -0.553433 0.000000 0
M  V30 23 O -0.866860 1.634985 0.000000 0
M  V30 24 O 2.934107 1.810095 0.000000 0
M  V30 25 C 1.535118 2.525705 0.000000 0
M  V30 26 C 2.962180 0.207433 0.000000 0
M  V30 27 F 0.881988 -2.490976 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 3 4
M  V30 4 2 4 5
M  V30 5 1 5 6
M  V30 6 2 6 7
M  V30 7 1 7 2
M  V30 8 1 1 8
M  V30 9 1 1 9
M  V30 10 2 8 10
M  V30 11 1 10 11
M  V30 12 1 11 12
M  V30 13 1 12 13
M  V30 14 1 13 14
M  V30 15 1 14 8
M  V30 16 1 15 16
M  V30 17 1 16 17
M  V30 18 1 17 18
M  V30 19 1 18 19
M  V30 20 1 19 9
M  V30 21 2 14 20
M  V30 22 1 10 21
M  V30 23 2 19 22
M  V30 24 1 15 23
M  V30 25 2 9 15
M  V30 26 2 12 24
M  V30 27 1 13 25
M  V30 28 1 11 26
M  V30 29 1 6 27
M  V30 END BOND
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2016-M910-s002-mod

>  <DOI>
10.3390/M910

$$$$

File : molbank-2016-M909-s001.mol

 28 29  0  0  0  0  0  0  0  0  3 V2000
   28.0773  -13.9407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7423  -15.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7473  -13.9407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0773  -16.2443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0823  -15.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7473  -16.2443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7423  -12.7889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0723  -12.7889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7373  -11.6370    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.1964  -10.4220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1848   -9.5321    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.3366  -10.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0601  -11.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0773  -11.6370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.7473  -11.6370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0823  -10.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7523  -10.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0873   -9.3334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7573   -9.3334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0923   -8.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7573   -7.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7523   -8.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0873   -7.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0923   -5.8780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7573   -4.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0823  -17.3961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7523  -17.3961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8560   -7.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 11 10  2  0  0  0  0
  9 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13  9  1  0  0  0  0
 13 12  2  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 20 19  1  0  0  0  0
 18 19  2  0  0  0  0
 21 20  2  0  0  0  0
 22 18  1  0  0  0  0
 23 21  1  0  0  0  0
 23 22  2  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
  6 26  1  0  0  0  0
 26 27  1  0  0  0  0
A   28
.HCl
M  END
>  <MOL_ID>
molbank-2016-M909-s001

>  <DOI>
10.3390/M909

$$$$

File : molbank-2016-M909-s001-mod.mol

 28 29  0  0  0  0  0  0  0  0  3 V2000
   -0.0167    1.3784    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1698    2.0883    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2070   -0.6796   -0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3773    1.4175   -0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3989    0.0304   -0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3326    2.1128    0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6491    2.5724    1.4444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9816    3.1805    1.4767 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1483    2.5421    1.7107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1192    3.4126    1.6590 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6122    4.6255    1.3929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2758    4.5029    1.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2496    3.2509   -0.8404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4930    3.6162   -1.4426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2863    4.8399   -2.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6175    5.2310   -2.9822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4139    6.4363   -3.8635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0823    6.2692   -5.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8952    7.3725   -6.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0401    8.6489   -5.4814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5645    7.7072   -3.3403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3729    8.8138   -4.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8561    9.7358   -6.2761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0217   11.0188   -5.6691 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5855   -0.6319   -0.0341 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7725    0.1638   -0.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7725   16.0188    6.7107 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 11 10  2  0  0  0  0
  9 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13  9  1  0  0  0  0
 13 12  2  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 20 19  1  0  0  0  0
 18 19  2  0  0  0  0
 21 20  2  0  0  0  0
 22 18  1  0  0  0  0
 23 21  1  0  0  0  0
 23 22  2  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
  6 26  1  0  0  0  0
 26 27  1  0  0  0  0
A   28
.HCl
M  END
>  <MOL_ID>
molbank-2016-M909-s001-mod

>  <DOI>
10.3390/M909

$$$$

File : molbank-2016-M908-s001.mol

 14 15  0  0  0  0  0  0  0  0999 V2000
   -1.9048   -0.3415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2284   -0.8139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5702   -0.3166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8397    0.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6646    0.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7298   -0.3415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2479    1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2548   -0.3166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6673   -1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4923   -1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9048   -0.3166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4923    0.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6673    0.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7298   -0.3166    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  1  6  2  0
  5  7  1  0
  3  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 11 14  1  0
M  END
>  <MOL_ID>
molbank-2016-M908-s001

>  <DOI>
10.3390/M908

$$$$

File : molbank-2016-M908-s001-mod.mol

 14 15  0  0  0  0  0  0  0  0999 V2000
   -0.0162    1.3420    0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951   -0.4247   -0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2139    0.8451   -0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3543    1.8606   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0208    2.0259    0.0181 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    3.3195    0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7046   -1.2408    1.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6187   -2.2755    1.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9032   -3.0239    2.2716 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2731   -2.7375    3.4693 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3585   -1.7021    3.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0786   -0.9508    2.4129 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6614   -3.7615    5.0108 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  1  6  2  0
  5  7  1  0
  3  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 11 14  1  0
M  END
>  <MOL_ID>
molbank-2016-M908-s001-mod

>  <DOI>
10.3390/M908

$$$$

File : molbank-2016-M907-s001.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 29 3 0 0
M  V30 BEGIN ATOM
M  V30 1 C 1.094900 0.206966 0.000000 0
M  V30 2 C 1.094900 -0.618034 0.000000 0
M  V30 3 C 1.809371 -1.030534 0.000000 0
M  V30 4 C 2.523843 -0.618034 0.000000 0
M  V30 5 C 2.523843 0.206966 0.000000 0
M  V30 6 C 1.809371 0.619466 0.000000 0
M  V30 7 S 3.308464 -0.872973 0.000000 0
M  V30 8 C 3.793387 -0.205534 0.000000 0
M  V30 9 N 3.308464 0.461905 0.000000 0
M  V30 10 O 4.618387 -0.205534 0.000000 0
M  V30 11 C 0.380430 -1.030534 0.000000 0
M  V30 12 C -0.334041 -0.618034 0.000000 0
M  V30 13 C -1.048512 -1.030534 0.000000 0
M  V30 14 O -1.048512 -1.855534 0.000000 0
M  V30 15 C 3.563402 1.246527 0.000000 0
M  V30 16 C -1.762984 -0.618033 0.000000 0
M  V30 17 C -1.762984 0.206967 0.000000 0
M  V30 18 C -2.477455 0.619467 0.000000 0
M  V30 19 C -3.191926 0.206967 0.000000 0
M  V30 20 C -3.191926 -0.618033 0.000000 0
M  V30 21 C -2.477455 -1.030534 0.000000 0
M  V30 22 O -2.477455 1.444467 0.000000 0
M  V30 23 C -3.189445 1.855534 0.000000 0
M  V30 24 O -3.906396 0.619467 0.000000 0
M  V30 25 C -4.618387 0.208399 0.000000 0
M  V30 26 O -3.906396 -1.030533 0.000000 0
M  V30 27 C -3.906396 -1.852669 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 22 23
M  V30 2 1 18 22
M  V30 3 1 24 25
M  V30 4 1 19 24
M  V30 5 1 26 27
M  V30 6 1 20 26
M  V30 7 2 1 2
M  V30 8 1 2 3
M  V30 9 2 3 4
M  V30 10 1 4 5
M  V30 11 2 5 6
M  V30 12 1 6 1
M  V30 13 1 4 7
M  V30 14 1 7 8
M  V30 15 1 8 9
M  V30 16 1 9 5
M  V30 17 2 8 10
M  V30 18 1 2 11
M  V30 19 2 11 12
M  V30 20 1 12 13
M  V30 21 2 13 14
M  V30 22 1 9 15
M  V30 23 1 13 16
M  V30 24 2 16 17
M  V30 25 1 17 18
M  V30 26 2 18 19
M  V30 27 1 19 20
M  V30 28 2 20 21
M  V30 29 1 21 16
M  V30 END BOND
M  V30 BEGIN SGROUP
M  V30 1 SUP 1 ATOMS=(2 22 23) XBONDS=(1 2) LABEL=OCH3 CSTATE=(4 2 0.000000 -
M  V30 -0.825000 0)
M  V30 2 SUP 2 ATOMS=(2 24 25) XBONDS=(1 4) LABEL="^OCH3" CSTATE=(4 4 -
M  V30 0.714470 -0.412500 0)
M  V30 3 SUP 3 ATOMS=(2 26 27) XBONDS=(1 6) LABEL="^OCH3" CSTATE=(4 6 -
M  V30 0.714470 0.412500 0)
M  V30 END SGROUP
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2016-M907-s001

>  <DOI>
10.3390/M907

$$$$

File : molbank-2016-M907-s001-mod.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 29 3 0 0
M  V30 BEGIN ATOM
M  V30 1 C 1.094900 0.206966 0.000000 0
M  V30 2 C 1.094900 -0.618034 0.000000 0
M  V30 3 C 1.809371 -1.030534 0.000000 0
M  V30 4 C 2.523843 -0.618034 0.000000 0
M  V30 5 C 2.523843 0.206966 0.000000 0
M  V30 6 C 1.809371 0.619466 0.000000 0
M  V30 7 S 3.308464 -0.872973 0.000000 0
M  V30 8 C 3.793387 -0.205534 0.000000 0
M  V30 9 N 3.308464 0.461905 0.000000 0
M  V30 10 O 4.618387 -0.205534 0.000000 0
M  V30 11 C 0.380430 -1.030534 0.000000 0
M  V30 12 C -0.334041 -0.618034 0.000000 0
M  V30 13 C -1.048512 -1.030534 0.000000 0
M  V30 14 O -1.048512 -1.855534 0.000000 0
M  V30 15 C 3.563402 1.246527 0.000000 0
M  V30 16 C -1.762984 -0.618033 0.000000 0
M  V30 17 C -1.762984 0.206967 0.000000 0
M  V30 18 C -2.477455 0.619467 0.000000 0
M  V30 19 C -3.191926 0.206967 0.000000 0
M  V30 20 C -3.191926 -0.618033 0.000000 0
M  V30 21 C -2.477455 -1.030534 0.000000 0
M  V30 22 O -2.477455 1.444467 0.000000 0
M  V30 23 C -3.189445 1.855534 0.000000 0
M  V30 24 O -3.906396 0.619467 0.000000 0
M  V30 25 C -4.618387 0.208399 0.000000 0
M  V30 26 O -3.906396 -1.030533 0.000000 0
M  V30 27 C -3.906396 -1.852669 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 22 23
M  V30 2 1 18 22
M  V30 3 1 24 25
M  V30 4 1 19 24
M  V30 5 1 26 27
M  V30 6 1 20 26
M  V30 7 2 1 2
M  V30 8 1 2 3
M  V30 9 2 3 4
M  V30 10 1 4 5
M  V30 11 2 5 6
M  V30 12 1 6 1
M  V30 13 1 4 7
M  V30 14 1 7 8
M  V30 15 1 8 9
M  V30 16 1 9 5
M  V30 17 2 8 10
M  V30 18 1 2 11
M  V30 19 2 11 12
M  V30 20 1 12 13
M  V30 21 2 13 14
M  V30 22 1 9 15
M  V30 23 1 13 16
M  V30 24 2 16 17
M  V30 25 1 17 18
M  V30 26 2 18 19
M  V30 27 1 19 20
M  V30 28 2 20 21
M  V30 29 1 21 16
M  V30 END BOND
M  V30 BEGIN SGROUP
M  V30 1 SUP 1 ATOMS=(2 22 23) XBONDS=(1 2) LABEL=OCH3 CSTATE=(4 2 0.000000 -
M  V30 -0.825000 0)
M  V30 2 SUP 2 ATOMS=(2 24 25) XBONDS=(1 4) LABEL="^OCH3" CSTATE=(4 4 -
M  V30 0.714470 -0.412500 0)
M  V30 3 SUP 3 ATOMS=(2 26 27) XBONDS=(1 6) LABEL="^OCH3" CSTATE=(4 6 -
M  V30 0.714470 0.412500 0)
M  V30 END SGROUP
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2016-M907-s001-mod

>  <DOI>
10.3390/M907

$$$$

File : molbank-2016-M905-s002.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C -0.357084 -1.030529 0.000000 0
M  V30 2 C -1.071502 -1.443271 0.000000 0
M  V30 3 O 0.357334 -1.443271 0.000000 0
M  V30 4 C -1.785921 -1.030529 0.000000 0
M  V30 5 C -2.500339 -1.443271 0.000000 0
M  V30 6 O -1.785921 -0.206013 0.000000 0
M  V30 7 C -2.500392 0.206487 0.000000 0
M  V30 8 C -2.500392 1.031487 0.000000 0
M  V30 9 C 1.071923 -1.030976 0.000000 0
M  V30 10 C 1.786276 -1.443680 0.000000 0
M  V30 11 O -3.214863 -0.206013 0.000000 0
M  V30 12 O 1.072159 -0.205976 0.000000 0
M  V30 13 C -1.785921 1.443987 0.000000 0
M  V30 14 C -1.785921 2.268987 0.000000 0
M  V30 15 C -2.500392 2.681487 0.000000 0
M  V30 16 C -3.214863 2.268987 0.000000 0
M  V30 17 C -3.214863 1.443987 0.000000 0
M  V30 18 C 1.785921 -2.268680 0.000000 0
M  V30 19 C 2.500215 -2.681487 0.000000 0
M  V30 20 C 3.214863 -2.268680 0.000000 0
M  V30 21 C 3.214863 -1.443680 0.000000 0
M  V30 22 C 2.500215 -1.030873 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 3 1
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 3 9
M  V30 9 1 9 10
M  V30 10 2 7 11
M  V30 11 2 9 12
M  V30 12 2 8 13
M  V30 13 1 13 14
M  V30 14 2 14 15
M  V30 15 1 15 16
M  V30 16 2 16 17
M  V30 17 1 17 8
M  V30 18 2 10 18
M  V30 19 1 18 19
M  V30 20 2 19 20
M  V30 21 1 20 21
M  V30 22 2 21 22
M  V30 23 1 22 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2016-M905-s002

>  <DOI>
10.3390/M905

$$$$

File : molbank-2016-M905-s002-mod.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C -0.357084 -1.030529 0.000000 0
M  V30 2 C -1.071502 -1.443271 0.000000 0
M  V30 3 O 0.357334 -1.443271 0.000000 0
M  V30 4 C -1.785921 -1.030529 0.000000 0
M  V30 5 C -2.500339 -1.443271 0.000000 0
M  V30 6 O -1.785921 -0.206013 0.000000 0
M  V30 7 C -2.500392 0.206487 0.000000 0
M  V30 8 C -2.500392 1.031487 0.000000 0
M  V30 9 C 1.071923 -1.030976 0.000000 0
M  V30 10 C 1.786276 -1.443680 0.000000 0
M  V30 11 O -3.214863 -0.206013 0.000000 0
M  V30 12 O 1.072159 -0.205976 0.000000 0
M  V30 13 C -1.785921 1.443987 0.000000 0
M  V30 14 C -1.785921 2.268987 0.000000 0
M  V30 15 C -2.500392 2.681487 0.000000 0
M  V30 16 C -3.214863 2.268987 0.000000 0
M  V30 17 C -3.214863 1.443987 0.000000 0
M  V30 18 C 1.785921 -2.268680 0.000000 0
M  V30 19 C 2.500215 -2.681487 0.000000 0
M  V30 20 C 3.214863 -2.268680 0.000000 0
M  V30 21 C 3.214863 -1.443680 0.000000 0
M  V30 22 C 2.500215 -1.030873 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 3 1
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 3 9
M  V30 9 1 9 10
M  V30 10 2 7 11
M  V30 11 2 9 12
M  V30 12 2 8 13
M  V30 13 1 13 14
M  V30 14 2 14 15
M  V30 15 1 15 16
M  V30 16 2 16 17
M  V30 17 1 17 8
M  V30 18 2 10 18
M  V30 19 1 18 19
M  V30 20 2 19 20
M  V30 21 1 20 21
M  V30 22 2 21 22
M  V30 23 1 22 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2016-M905-s002-mod

>  <DOI>
10.3390/M905

$$$$

File : molbank-2016-M905-s001.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C -0.357084 -1.030529 0.000000 0
M  V30 2 C -1.071502 -1.443271 0.000000 0
M  V30 3 O 0.357334 -1.443271 0.000000 0
M  V30 4 C -1.785921 -1.030529 0.000000 0
M  V30 5 C -2.500339 -1.443271 0.000000 0
M  V30 6 O -1.785921 -0.206013 0.000000 0
M  V30 7 C -2.500392 0.206487 0.000000 0
M  V30 8 C -2.500392 1.031487 0.000000 0
M  V30 9 C 1.071923 -1.030976 0.000000 0
M  V30 10 C 1.786276 -1.443680 0.000000 0
M  V30 11 O -3.214863 -0.206013 0.000000 0
M  V30 12 O 1.072159 -0.205976 0.000000 0
M  V30 13 C -1.785921 1.443987 0.000000 0
M  V30 14 C -1.785921 2.268987 0.000000 0
M  V30 15 C -2.500392 2.681487 0.000000 0
M  V30 16 C -3.214863 2.268987 0.000000 0
M  V30 17 C -3.214863 1.443987 0.000000 0
M  V30 18 C 1.785921 -2.268680 0.000000 0
M  V30 19 C 2.500215 -2.681487 0.000000 0
M  V30 20 C 3.214863 -2.268680 0.000000 0
M  V30 21 C 3.214863 -1.443680 0.000000 0
M  V30 22 C 2.500215 -1.030873 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 3 1
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 3 9
M  V30 9 1 9 10
M  V30 10 2 7 11
M  V30 11 2 9 12
M  V30 12 2 8 13
M  V30 13 1 13 14
M  V30 14 2 14 15
M  V30 15 1 15 16
M  V30 16 2 16 17
M  V30 17 1 17 8
M  V30 18 2 10 18
M  V30 19 1 18 19
M  V30 20 2 19 20
M  V30 21 1 20 21
M  V30 22 2 21 22
M  V30 23 1 22 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2016-M905-s001

>  <DOI>
10.3390/M905

$$$$

File : molbank-2016-M905-s001-mod.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C -0.357084 -1.030529 0.000000 0
M  V30 2 C -1.071502 -1.443271 0.000000 0
M  V30 3 O 0.357334 -1.443271 0.000000 0
M  V30 4 C -1.785921 -1.030529 0.000000 0
M  V30 5 C -2.500339 -1.443271 0.000000 0
M  V30 6 O -1.785921 -0.206013 0.000000 0
M  V30 7 C -2.500392 0.206487 0.000000 0
M  V30 8 C -2.500392 1.031487 0.000000 0
M  V30 9 C 1.071923 -1.030976 0.000000 0
M  V30 10 C 1.786276 -1.443680 0.000000 0
M  V30 11 O -3.214863 -0.206013 0.000000 0
M  V30 12 O 1.072159 -0.205976 0.000000 0
M  V30 13 C -1.785921 1.443987 0.000000 0
M  V30 14 C -1.785921 2.268987 0.000000 0
M  V30 15 C -2.500392 2.681487 0.000000 0
M  V30 16 C -3.214863 2.268987 0.000000 0
M  V30 17 C -3.214863 1.443987 0.000000 0
M  V30 18 C 1.785921 -2.268680 0.000000 0
M  V30 19 C 2.500215 -2.681487 0.000000 0
M  V30 20 C 3.214863 -2.268680 0.000000 0
M  V30 21 C 3.214863 -1.443680 0.000000 0
M  V30 22 C 2.500215 -1.030873 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 3 1
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 3 9
M  V30 9 1 9 10
M  V30 10 2 7 11
M  V30 11 2 9 12
M  V30 12 2 8 13
M  V30 13 1 13 14
M  V30 14 2 14 15
M  V30 15 1 15 16
M  V30 16 2 16 17
M  V30 17 1 17 8
M  V30 18 2 10 18
M  V30 19 1 18 19
M  V30 20 2 19 20
M  V30 21 1 20 21
M  V30 22 2 21 22
M  V30 23 1 22 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2016-M905-s001-mod

>  <DOI>
10.3390/M905

$$$$

File : molbank-2016-M904-s002.mol

 28 29  0  0  0  0  0  0  0  0999 V2000
   -7.3592   -0.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6098   -2.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1550   -1.7209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7132   -2.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4625   -0.8010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9147   -1.1809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8114   -1.1809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6667    0.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7700   -1.8295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5504   -2.8036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2171    0.5090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5271   -0.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0258   -0.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3876    0.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8269    1.5349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0413    0.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7933    1.9535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8424    2.8036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2791   -1.7003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4574    0.6382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0207   -0.8398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2610   -0.8010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5401   -0.8398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1964   -0.8398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3101   -0.8398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3075   -0.8398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3101   -2.0207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2636   -0.8398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  2  3  1  0  0  0  0
  4  3  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  6  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  8 11  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 12 19  1  0  0  0  0
  4 19  1  0  0  0  0
  7 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
A  026
(CH2)6
M  END
>  <MOL_ID>
molbank-2016-M904-s002

>  <DOI>
10.3390/M904

$$$$

File : molbank-2016-M903-s001.mol

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.2151    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.6188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5007    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5007   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5007   -1.8563    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 10 16  1  0
 14 17  1  0
 16  9  2  0
M  END
>  <MOL_ID>
molbank-2016-M903-s001

>  <DOI>
10.3390/M903

$$$$

File : molbank-2016-M902-s002.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 42 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C -1.428942 2.887500 0.000000 0
M  V30 2 C -1.428942 2.062500 0.000000 0
M  V30 3 C -0.714471 1.650000 0.000000 0
M  V30 4 C 0.000000 2.062500 0.000000 0
M  V30 5 C 0.000000 2.887500 0.000000 0
M  V30 6 C -0.714471 3.300000 0.000000 0
M  V30 7 C 0.714471 1.650000 0.000000 0
M  V30 8 N 1.428942 2.062500 0.000000 0
M  V30 9 C 1.428942 2.887500 0.000000 0
M  V30 10 C 0.714471 3.300000 0.000000 0
M  V30 11 C 2.143413 1.650000 0.000000 0
M  V30 12 O 2.857884 2.062500 0.000000 0
M  V30 13 C 2.143413 0.825000 0.000000 0
M  V30 14 C 1.428942 0.412500 0.000000 0
M  V30 15 C 1.428942 -0.412500 0.000000 0
M  V30 16 C 2.143413 -0.825000 0.000000 0
M  V30 17 C 2.857884 -0.412500 0.000000 0
M  V30 18 C 2.857884 0.412500 0.000000 0
M  V30 19 C 2.143413 -1.650000 0.000000 0
M  V30 20 O 2.857884 -2.062500 0.000000 0
M  V30 21 N 1.428942 -2.062500 0.000000 0
M  V30 22 C 0.714471 -1.650000 0.000000 0
M  V30 23 C 0.000000 -2.062500 0.000000 0
M  V30 24 C 0.000000 -2.887500 0.000000 0
M  V30 25 C 0.714471 -3.300000 0.000000 0
M  V30 26 C 1.428942 -2.887500 0.000000 0
M  V30 27 C -0.714471 -1.650000 0.000000 0
M  V30 28 C -1.428942 -2.062500 0.000000 0
M  V30 29 C -1.428942 -2.887500 0.000000 0
M  V30 30 C -0.714471 -3.300000 0.000000 0
M  V30 31 O -2.143413 3.300000 0.000000 0
M  V30 32 C -2.857884 2.887500 0.000000 0
M  V30 33 C -2.857884 2.062500 0.000000 0
M  V30 34 O -2.143413 1.650000 0.000000 0
M  V30 35 O -2.143413 -1.650000 0.000000 0
M  V30 36 C -2.857884 -2.062500 0.000000 0
M  V30 37 C -2.857884 -2.887500 0.000000 0
M  V30 38 O -2.143413 -3.300000 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 2 3 4
M  V30 4 1 4 5
M  V30 5 2 5 6
M  V30 6 1 6 1
M  V30 7 1 4 7
M  V30 8 1 7 8
M  V30 9 1 8 9
M  V30 10 1 9 10
M  V30 11 1 10 5
M  V30 12 1 8 11
M  V30 13 2 11 12
M  V30 14 1 11 13
M  V30 15 2 13 14
M  V30 16 1 14 15
M  V30 17 2 15 16
M  V30 18 1 16 17
M  V30 19 2 17 18
M  V30 20 1 18 13
M  V30 21 1 16 19
M  V30 22 2 19 20
M  V30 23 1 19 21
M  V30 24 1 21 22
M  V30 25 1 22 23
M  V30 26 2 23 24
M  V30 27 1 24 25
M  V30 28 1 25 26
M  V30 29 1 26 21
M  V30 30 1 23 27
M  V30 31 2 27 28
M  V30 32 1 28 29
M  V30 33 2 29 30
M  V30 34 1 30 24
M  V30 35 1 1 31
M  V30 36 1 31 32
M  V30 37 1 33 34
M  V30 38 1 34 2
M  V30 39 1 28 35
M  V30 40 1 35 36
M  V30 41 1 37 38
M  V30 42 1 38 29
M  V30 END BOND
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2016-M902-s002

>  <DOI>
10.3390/M902

$$$$

File : molbank-2016-M902-s002-mod.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 42 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C -1.428942 2.887500 0.000000 0
M  V30 2 C -1.428942 2.062500 0.000000 0
M  V30 3 C -0.714471 1.650000 0.000000 0
M  V30 4 C 0.000000 2.062500 0.000000 0
M  V30 5 C 0.000000 2.887500 0.000000 0
M  V30 6 C -0.714471 3.300000 0.000000 0
M  V30 7 C 0.714471 1.650000 0.000000 0
M  V30 8 N 1.428942 2.062500 0.000000 0
M  V30 9 C 1.428942 2.887500 0.000000 0
M  V30 10 C 0.714471 3.300000 0.000000 0
M  V30 11 C 2.143413 1.650000 0.000000 0
M  V30 12 O 2.857884 2.062500 0.000000 0
M  V30 13 C 2.143413 0.825000 0.000000 0
M  V30 14 C 1.428942 0.412500 0.000000 0
M  V30 15 C 1.428942 -0.412500 0.000000 0
M  V30 16 C 2.143413 -0.825000 0.000000 0
M  V30 17 C 2.857884 -0.412500 0.000000 0
M  V30 18 C 2.857884 0.412500 0.000000 0
M  V30 19 C 2.143413 -1.650000 0.000000 0
M  V30 20 O 2.857884 -2.062500 0.000000 0
M  V30 21 N 1.428942 -2.062500 0.000000 0
M  V30 22 C 0.714471 -1.650000 0.000000 0
M  V30 23 C 0.000000 -2.062500 0.000000 0
M  V30 24 C 0.000000 -2.887500 0.000000 0
M  V30 25 C 0.714471 -3.300000 0.000000 0
M  V30 26 C 1.428942 -2.887500 0.000000 0
M  V30 27 C -0.714471 -1.650000 0.000000 0
M  V30 28 C -1.428942 -2.062500 0.000000 0
M  V30 29 C -1.428942 -2.887500 0.000000 0
M  V30 30 C -0.714471 -3.300000 0.000000 0
M  V30 31 O -2.143413 3.300000 0.000000 0
M  V30 32 C -2.857884 2.887500 0.000000 0
M  V30 33 C -2.857884 2.062500 0.000000 0
M  V30 34 O -2.143413 1.650000 0.000000 0
M  V30 35 O -2.143413 -1.650000 0.000000 0
M  V30 36 C -2.857884 -2.062500 0.000000 0
M  V30 37 C -2.857884 -2.887500 0.000000 0
M  V30 38 O -2.143413 -3.300000 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 2 3 4
M  V30 4 1 4 5
M  V30 5 2 5 6
M  V30 6 1 6 1
M  V30 7 1 4 7
M  V30 8 1 7 8
M  V30 9 1 8 9
M  V30 10 1 9 10
M  V30 11 1 10 5
M  V30 12 1 8 11
M  V30 13 2 11 12
M  V30 14 1 11 13
M  V30 15 2 13 14
M  V30 16 1 14 15
M  V30 17 2 15 16
M  V30 18 1 16 17
M  V30 19 2 17 18
M  V30 20 1 18 13
M  V30 21 1 16 19
M  V30 22 2 19 20
M  V30 23 1 19 21
M  V30 24 1 21 22
M  V30 25 1 22 23
M  V30 26 2 23 24
M  V30 27 1 24 25
M  V30 28 1 25 26
M  V30 29 1 26 21
M  V30 30 1 23 27
M  V30 31 2 27 28
M  V30 32 1 28 29
M  V30 33 2 29 30
M  V30 34 1 30 24
M  V30 35 1 1 31
M  V30 36 1 31 32
M  V30 37 1 33 34
M  V30 38 1 34 2
M  V30 39 1 28 35
M  V30 40 1 35 36
M  V30 41 1 37 38
M  V30 42 1 38 29
M  V30 END BOND
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2016-M902-s002-mod

>  <DOI>
10.3390/M902

$$$$

File : molbank-2016-M901-s002.mol

 24 27  0  0  0  0  0  0  0  0999 V2000
   -2.8335    1.1462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8335    0.3212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1190   -0.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4045    0.3212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4045    1.1462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1190    1.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6900   -0.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0244    0.3212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6900   -0.9163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7389   -0.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4534    0.3212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4534    1.1462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7389    1.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0244    1.1462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2380    0.0663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7229    0.7337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2380    1.4012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4929    2.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5479    0.7337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5479    1.5587    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3575   -1.4012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1025   -2.1858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2775   -2.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0226   -1.4012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  7  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  8  1  0
 11 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
 17 18  1  0
 16 19  2  0
  1 20  1  0
  9 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24  9  1  0
M  END
>  <MOL_ID>
molbank-2016-M901-s002

>  <DOI>
10.3390/M901

$$$$

File : molbank-2016-M901-s002-mod.mol

 24 27  0  0  0  0  0  0  0  0999 V2000
   -0.1769    1.0420    0.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4181    0.8688   -0.9992 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6760    0.3029   -1.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3395   -0.0901    0.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7453    0.0823    1.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4876    0.6485    1.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7110   -0.7070   -0.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3598   -0.2885   -1.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5311   -0.2539    1.0891 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6362   -1.2344   -2.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2325   -0.8511   -3.4902 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5501    0.4900   -3.7044 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2697    1.4337   -2.7287 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6706    1.0429   -1.5470 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6133   -1.5365   -4.5960 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1503   -0.6823   -5.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1287    0.5651   -4.9711 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6228    1.7781   -5.6274 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5887   -0.9866   -6.5738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7538    1.7593    0.3499 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5128    0.9626    1.6610 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3891    0.9676    2.6325 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9838   -0.2222    2.7109 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4882   -1.0059    1.7897 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  7  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  8  1  0
 11 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
 17 18  1  0
 16 19  2  0
  1 20  1  0
  9 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24  9  1  0
M  END
>  <MOL_ID>
molbank-2016-M901-s002-mod

>  <DOI>
10.3390/M901

$$$$

File : molbank-2016-M900-s001.mol

136143  0  0  0  0  0  0  0  0999 V2000
    0.4457    4.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9281    3.8784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6988    4.1674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5118    4.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0295    4.7099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2551    4.4205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7731    5.0883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5799    4.2279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4925    2.6105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2711    1.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9861    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3960    0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6104    1.4801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8984    1.9027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1166    2.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5958    3.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9340   -0.9663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1749   -1.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2979   -2.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0041   -2.8821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7562   -2.5515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6369   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3926   -1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8332    0.1033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3887   -3.5545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6582   -3.1630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0896   -3.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6933   -4.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0335   -4.3934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6015   -3.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3320   -4.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1647   -2.8144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1905   -3.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3454   -2.3358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1666   -2.2697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8456   -1.8111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6910   -2.6210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8662   -2.6867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7153   -3.4967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1253   -3.2888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1150   -0.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5665    0.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0220    1.1928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0789    2.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6237    1.3899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1687    0.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7131    0.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5702   -1.0452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9304    3.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1016    3.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8537    4.0227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2560    4.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0775    4.6182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3251    3.8296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1499    3.8590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3089    2.2683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1812    3.4960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8859    2.8424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1722    2.7712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3045    2.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1256    3.8666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0838    6.7068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7152    5.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3550    5.2505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1113    5.8423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7030    4.6798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7428    6.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4139    7.5055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7683    0.6021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0292    1.3545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1816    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7472   -1.3938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7579    2.4308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9418    4.2471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3255    3.9694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2769    5.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9133    2.9070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6421    0.1616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0703    1.7447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6553    2.1655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5422   -2.4490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4027    0.1530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2214   -1.4769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2809   -2.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3321   -0.5147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1170   -1.0738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8860    0.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2088    1.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0601   -1.8887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3822   -4.1807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8828   -3.5191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2060   -4.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4938   -3.1789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3847   -2.3004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3081   -2.4861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8153   -1.9789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3744   -2.8034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6490   -5.3418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7445   -3.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2101   -2.9688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3539   -5.0088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4856   -5.0841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0441   -5.8661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0006   -7.5055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3175   -1.4597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0962   -1.2321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7725   -0.9933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9039   -0.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6142   -2.6618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7710   -5.2561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4437   -4.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0541   -4.9608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3405   -4.0363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1964   -1.8859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8892   -3.4969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1307   -4.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4772    1.8115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3454   -0.0657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8694    1.4883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7856    2.7191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3792   -0.2731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1400   -0.9415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5667   -1.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1808   -2.9982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5220    0.2412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9644    3.0264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0473    1.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6553    2.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5829    2.6036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8455    4.3209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2100    2.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2014    1.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5370    4.5942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0236    5.9176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6623    5.9815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4263    7.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 58 60  1  0
 58 59  2  0
 57 58  1  0
  3 57  1  0
  2 61  1  0
 61 63  1  0
 62 63  2  0
 63 64  1  0
  7 65  1  0
 65 67  1  0
 66 67  2  0
 67 68  1  0
 11 69  1  0
 69 71  1  0
 70 71  2  0
 71 72  1  0
 10 73  1  0
 73 75  1  0
 74 75  2  0
 75 76  1  0
 15 77  1  0
 77 79  1  0
 78 79  2  0
 79 80  1  0
 19 81  1  0
 81 83  1  0
 82 83  2  0
 83 84  1  0
 18 85  1  0
 85 87  1  0
 86 87  2  0
 87 88  1  0
 23 89  1  0
 89 91  1  0
 90 91  2  0
 91 92  1  0
 95 96  1  0
 94 95  2  0
 93 95  1  0
 27 93  1  0
 26 97  1  0
 97 99  1  0
 98 99  2  0
 99100  1  0
 31101  1  0
101103  1  0
102103  2  0
103104  1  0
107108  1  0
106107  2  0
105107  1  0
 35105  1  0
 34109  1  0
109111  1  0
110111  2  0
111112  1  0
 39113  1  0
113115  1  0
114115  2  0
115116  1  0
 43117  1  0
117119  1  0
118119  2  0
119120  1  0
 42121  1  0
121123  1  0
122123  2  0
123124  1  0
 47125  1  0
125127  1  0
126127  2  0
127128  1  0
 50129  1  0
129131  1  0
130131  2  0
131132  1  0
 55133  1  0
133135  1  0
134135  2  0
135136  1  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  6  7  1  0
  1  8  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  9 14  1  0
 14 15  1  0
  9 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 17 22  1  0
 22 23  1  0
 17 24  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 25 30  1  0
 30 31  1  0
 25 32  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 33 38  1  0
 38 39  1  0
 33 40  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 41 46  1  0
 46 47  1  0
 41 48  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 49 54  1  0
 54 55  1  0
 49 56  1  0
  4 16  1  0
  8 52  1  0
 44 56  1  0
 36 48  1  0
 28 40  1  0
 20 32  1  0
 12 24  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  57  58  59  60
M  SBL   1  1   4
M  SMT   1 Ac^O
M  SBV   1   4   -0.4823    0.6714
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  4  61  62  63  64
M  SBL   2  1   5
M  SMT   2 ^OAc
M  SBV   2   5    0.8025    0.0118
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  4  65  66  67  68
M  SBL   3  1   9
M  SMT   3 OAc
M  SBV   3   9   -0.3382   -0.7540
M  STY  1   4 SUP
M  SLB  1   4   4
M  SAL   4  4  69  70  71  72
M  SBL   4  1  13
M  SMT   4 ^OAc
M  SBV   4  13    0.2178    0.7930
M  STY  1   5 SUP
M  SLB  1   5   5
M  SAL   5  4  73  74  75  76
M  SBL   5  1  17
M  SMT   5 ^OAc
M  SBV   5  17    0.5132   -0.6171
M  STY  1   6 SUP
M  SLB  1   6   6
M  SAL   6  4  77  78  79  80
M  SBL   6  1  21
M  SMT   6 OAc
M  SBV   6  21   -0.7968   -0.2115
M  STY  1   7 SUP
M  SLB  1   7   7
M  SAL   7  4  81  82  83  84
M  SBL   7  1  25
M  SMT   7 ^OAc
M  SBV   7  25    0.7557    0.3309
M  STY  1   8 SUP
M  SLB  1   8   8
M  SAL   8  4  85  86  87  88
M  SBL   8  1  29
M  SMT   8 OAc
M  SBV   8  29   -0.1572   -0.7829
M  STY  1   9 SUP
M  SLB  1   9   9
M  SAL   9  4  89  90  91  92
M  SBL   9  1  33
M  SMT   9 OAc
M  SBV   9  33   -0.6676    0.4887
M  STY  1  10 SUP
M  SLB  1  10  10
M  SAL  10  4  93  94  95  96
M  SBL  10  1  40
M  SMT  10 OAc
M  SBV  10  40    0.5834   -0.5834
M  STY  1  11 SUP
M  SLB  1  11  11
M  SAL  11  4  97  98  99 100
M  SBL  11  1  41
M  SMT  11 OAc
M  SBV  11  41   -0.7162   -0.3596
M  STY  1  12 SUP
M  SLB  1  12  12
M  SAL  12  4 101 102 103 104
M  SBL  12  1  45
M  SMT  12 OAc
M  SBV  12  45   -0.0219    0.8267
M  STY  1  13 SUP
M  SLB  1  13  13
M  SAL  13  4 105 106 107 108
M  SBL  13  1  52
M  SMT  13 OAc
M  SBV  13  52    0.1509   -0.8100
M  STY  1  14 SUP
M  SLB  1  14  14
M  SAL  14  4 109 110 111 112
M  SBL  14  1  53
M  SMT  14 OAc
M  SBV  14  53   -0.7312    0.3260
M  STY  1  15 SUP
M  SLB  1  15  15
M  SAL  15  4 113 114 115 116
M  SBL  15  1  57
M  SMT  15 ^OAc
M  SBV  15  57    0.6252    0.5396
M  STY  1  16 SUP
M  SLB  1  16  16
M  SAL  16  4 117 118 119 120
M  SBL  16  1  61
M  SMT  16 OAc
M  SBV  16  61   -0.5448   -0.6187
M  STY  1  17 SUP
M  SLB  1  17  17
M  SAL  17  4 121 122 123 124
M  SBL  17  1  65
M  SMT  17 OAc
M  SBV  17  65   -0.1873    0.7736
M  STY  1  18 SUP
M  SLB  1  18  18
M  SAL  18  4 125 126 127 128
M  SBL  18  1  69
M  SMT  18 ^OAc
M  SBV  18  69    0.8089   -0.1619
M  STY  1  19 SUP
M  SLB  1  19  19
M  SAL  19  4 129 130 131 132
M  SBL  19  1  73
M  SMT  19 ^OAc
M  SBV  19  73    0.4813    0.6341
M  STY  1  20 SUP
M  SLB  1  20  20
M  SAL  20  4 133 134 135 136
M  SBL  20  1  77
M  SMT  20 ^OAc
M  SBV  20  77    0.3871   -0.7353
M  END
>  <MOL_ID>
molbank-2016-M900-s001

>  <DOI>
10.3390/M900

$$$$

File : molbank-2016-M900-s001-mod.mol

136143  0  0  0  0  0  0  0  0999 V2000
    5.4654    2.6625   -1.3971 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4308    1.7954   -0.6776 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0687    0.5903   -1.5475 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3493   -0.1790   -1.8898 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2549    0.6959   -2.5710 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6746    1.8074   -1.7772 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6663    2.6562   -2.5754 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8879    3.7101   -0.5211 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2387   -2.0348   -0.6470 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5656   -2.6490    0.5810 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9723   -4.1176    0.7195 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5027   -4.2002    0.7826 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0502   -3.6303   -0.4127 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7510   -2.2407   -0.5601 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4090   -1.7128   -1.8366 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9587   -0.6329   -0.6808 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8633   -4.1417    2.7675 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3024   -4.1254    4.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3210   -4.7204    5.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6388   -3.9493    5.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1059   -4.0376    3.6844 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2183   -3.4346    2.7414 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8195   -3.5421    1.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9595   -3.4456    1.9055 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4172   -2.0006    6.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7982   -1.5687    7.5306 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0423   -0.0722    7.7527 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5411    0.2245    7.6472 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0083   -0.1636    6.3515 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0334   -0.7777    5.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6998   -1.2153    4.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4133   -2.5756    5.3623 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9313    2.5364    7.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4626    3.5435    8.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6341    4.6437    7.6697 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4478    5.2852    6.5447 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7374    4.6692    6.4799 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6832    3.2740    6.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1052    2.7198    6.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8102    1.5950    7.8943 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3283    6.3028    4.6772 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8217    6.4525    4.8900 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2996    7.6565    4.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6713    7.4755    2.6257 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0966    7.3750    2.5133 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6313    6.2303    3.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1462    6.1832    2.9721 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7718    5.0944    5.3017 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3112    6.4021    0.9536 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8783    5.9516    1.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0670    5.9291   -0.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7826    5.0243   -1.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1000    5.5369   -1.3041 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9216    5.5207   -0.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3153    6.0440   -0.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0849    6.2644    2.1485 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1595   -0.2780   -0.8210 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2822   -0.9871   -1.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2743   -0.8857   -2.7524 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3072   -1.9098   -0.8636 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9823    1.3321    0.5832 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9343    0.8159    1.2336 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1165    0.8382    1.4823 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6190    0.3116    2.8018 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8643    1.8798   -2.8404 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7369    3.6484   -3.8373 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8807    2.5147   -3.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2012    1.8136   -3.6343 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4042   -4.6675    1.9374 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3259   -6.6433    0.9507 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1131   -5.9778    1.9365 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5208   -6.6190    3.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9743   -1.9215    1.7692 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2686   -2.8198    2.8495 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2539   -2.1214    2.8841 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6742   -1.4749    4.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8529   -1.7839   -1.7018 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0355   -0.9347   -3.7338 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5840   -1.3553   -2.7428 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0888   -1.3988   -2.6755 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8205   -4.6058    6.5210 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1753   -6.2485    7.1120 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2940   -5.4818    7.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7265   -5.5092    8.8168 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0097   -2.7568    4.5762 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9682   -3.5357    6.3629 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3087   -2.5797    5.7072 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9465   -1.1884    6.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8709   -4.9373    0.9396 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0158   -4.3358   -0.8523 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4700   -5.2153   -0.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4620   -6.6243   -0.7635 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3265    0.6894    6.7448 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4641    0.4797    7.9156 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9909    0.7524    6.8630 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1485    1.1633    5.6829 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3695   -1.8269    7.5067 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4308   -2.0950    9.6994 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7783   -2.0910    8.6825 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3007   -2.3825    8.7342 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2123   -0.0488    3.5068 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0288   -1.3914    1.9529 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9199   -0.2693    2.3876 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5783    0.8827    1.6732 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4185    4.0695    7.1212 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6769    3.7808    9.1827 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4634    3.7154    7.9953 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1248    3.2362    7.4956 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6511    2.8614    9.3266 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3389    4.3300   10.8278 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6681    3.3578   10.5737 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8506    2.7024   11.6568 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7805    3.3367    4.9351 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5725    2.1353    5.4137 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0462    2.9564    4.7004 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8109    3.5537    3.5473 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8559    7.7366    4.2363 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0068    9.9307    4.0205 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3055    8.9594    4.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8128    9.1209    4.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1486    5.2497    4.4334 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8833    5.3283    6.2435 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1526    4.7800    5.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3704    3.5689    4.7626 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4343    5.9415    1.5696 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5749    6.2863    1.9965 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7237    5.9738    1.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1096    5.6204   -0.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8980    4.6200    1.8159 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9045    5.0139    2.6843 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8006    4.2289    2.4826 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6861    2.8108    2.9794 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2285    7.4487   -0.8464 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4247    7.4757   -1.0902 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3837    8.0889   -1.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3821    9.5725   -1.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
 58 60  1  0
 58 59  2  0
 57 58  1  0
  3 57  1  0
  2 61  1  0
 61 63  1  0
 62 63  2  0
 63 64  1  0
  7 65  1  0
 65 67  1  0
 66 67  2  0
 67 68  1  0
 11 69  1  0
 69 71  1  0
 70 71  2  0
 71 72  1  0
 10 73  1  0
 73 75  1  0
 74 75  2  0
 75 76  1  0
 15 77  1  0
 77 79  1  0
 78 79  2  0
 79 80  1  0
 19 81  1  0
 81 83  1  0
 82 83  2  0
 83 84  1  0
 18 85  1  0
 85 87  1  0
 86 87  2  0
 87 88  1  0
 23 89  1  0
 89 91  1  0
 90 91  2  0
 91 92  1  0
 95 96  1  0
 94 95  2  0
 93 95  1  0
 27 93  1  0
 26 97  1  0
 97 99  1  0
 98 99  2  0
 99100  1  0
 31101  1  0
101103  1  0
102103  2  0
103104  1  0
107108  1  0
106107  2  0
105107  1  0
 35105  1  0
 34109  1  0
109111  1  0
110111  2  0
111112  1  0
 39113  1  0
113115  1  0
114115  2  0
115116  1  0
 43117  1  0
117119  1  0
118119  2  0
119120  1  0
 42121  1  0
121123  1  0
122123  2  0
123124  1  0
 47125  1  0
125127  1  0
126127  2  0
127128  1  0
 50129  1  0
129131  1  0
130131  2  0
131132  1  0
 55133  1  0
133135  1  0
134135  2  0
135136  1  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  6  7  1  0
  1  8  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  9 14  1  0
 14 15  1  0
  9 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 17 22  1  0
 22 23  1  0
 17 24  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 25 30  1  0
 30 31  1  0
 25 32  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 33 38  1  0
 38 39  1  0
 33 40  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 41 46  1  0
 46 47  1  0
 41 48  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 49 54  1  0
 54 55  1  0
 49 56  1  0
  4 16  1  0
  8 52  1  0
 44 56  1  0
 36 48  1  0
 28 40  1  0
 20 32  1  0
 12 24  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  57  58  59  60
M  SBL   1  1   4
M  SMT   1 Ac^O
M  SBV   1   4   -0.4823    0.6714
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  4  61  62  63  64
M  SBL   2  1   5
M  SMT   2 ^OAc
M  SBV   2   5    0.8025    0.0118
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  4  65  66  67  68
M  SBL   3  1   9
M  SMT   3 OAc
M  SBV   3   9   -0.3382   -0.7540
M  STY  1   4 SUP
M  SLB  1   4   4
M  SAL   4  4  69  70  71  72
M  SBL   4  1  13
M  SMT   4 ^OAc
M  SBV   4  13    0.2178    0.7930
M  STY  1   5 SUP
M  SLB  1   5   5
M  SAL   5  4  73  74  75  76
M  SBL   5  1  17
M  SMT   5 ^OAc
M  SBV   5  17    0.5132   -0.6171
M  STY  1   6 SUP
M  SLB  1   6   6
M  SAL   6  4  77  78  79  80
M  SBL   6  1  21
M  SMT   6 OAc
M  SBV   6  21   -0.7968   -0.2115
M  STY  1   7 SUP
M  SLB  1   7   7
M  SAL   7  4  81  82  83  84
M  SBL   7  1  25
M  SMT   7 ^OAc
M  SBV   7  25    0.7557    0.3309
M  STY  1   8 SUP
M  SLB  1   8   8
M  SAL   8  4  85  86  87  88
M  SBL   8  1  29
M  SMT   8 OAc
M  SBV   8  29   -0.1572   -0.7829
M  STY  1   9 SUP
M  SLB  1   9   9
M  SAL   9  4  89  90  91  92
M  SBL   9  1  33
M  SMT   9 OAc
M  SBV   9  33   -0.6676    0.4887
M  STY  1  10 SUP
M  SLB  1  10  10
M  SAL  10  4  93  94  95  96
M  SBL  10  1  40
M  SMT  10 OAc
M  SBV  10  40    0.5834   -0.5834
M  STY  1  11 SUP
M  SLB  1  11  11
M  SAL  11  4  97  98  99 100
M  SBL  11  1  41
M  SMT  11 OAc
M  SBV  11  41   -0.7162   -0.3596
M  STY  1  12 SUP
M  SLB  1  12  12
M  SAL  12  4 101 102 103 104
M  SBL  12  1  45
M  SMT  12 OAc
M  SBV  12  45   -0.0219    0.8267
M  STY  1  13 SUP
M  SLB  1  13  13
M  SAL  13  4 105 106 107 108
M  SBL  13  1  52
M  SMT  13 OAc
M  SBV  13  52    0.1509   -0.8100
M  STY  1  14 SUP
M  SLB  1  14  14
M  SAL  14  4 109 110 111 112
M  SBL  14  1  53
M  SMT  14 OAc
M  SBV  14  53   -0.7312    0.3260
M  STY  1  15 SUP
M  SLB  1  15  15
M  SAL  15  4 113 114 115 116
M  SBL  15  1  57
M  SMT  15 ^OAc
M  SBV  15  57    0.6252    0.5396
M  STY  1  16 SUP
M  SLB  1  16  16
M  SAL  16  4 117 118 119 120
M  SBL  16  1  61
M  SMT  16 OAc
M  SBV  16  61   -0.5448   -0.6187
M  STY  1  17 SUP
M  SLB  1  17  17
M  SAL  17  4 121 122 123 124
M  SBL  17  1  65
M  SMT  17 OAc
M  SBV  17  65   -0.1873    0.7736
M  STY  1  18 SUP
M  SLB  1  18  18
M  SAL  18  4 125 126 127 128
M  SBL  18  1  69
M  SMT  18 ^OAc
M  SBV  18  69    0.8089   -0.1619
M  STY  1  19 SUP
M  SLB  1  19  19
M  SAL  19  4 129 130 131 132
M  SBL  19  1  73
M  SMT  19 ^OAc
M  SBV  19  73    0.4813    0.6341
M  STY  1  20 SUP
M  SLB  1  20  20
M  SAL  20  4 133 134 135 136
M  SBL  20  1  77
M  SMT  20 ^OAc
M  SBV  20  77    0.3871   -0.7353
M  END
>  <MOL_ID>
molbank-2016-M900-s001-mod

>  <DOI>
10.3390/M900

$$$$

File : molbank-2016-M899-s002.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 14 15 1 0 0
M  V30 BEGIN ATOM
M  V30 1 C -1.074975 0.000000 0.000000 0
M  V30 2 C -1.074975 -0.825000 0.000000 0
M  V30 3 C -0.359975 -1.237500 0.000000 0
M  V30 4 C 0.353925 -0.825000 0.000000 0
M  V30 5 C 0.353925 0.000000 0.000000 0
M  V30 6 C -0.359975 0.412500 0.000000 0
M  V30 7 N 1.068375 -1.237500 0.000000 0
M  V30 8 C 1.782825 -0.825000 0.000000 0
M  V30 9 S 1.782825 0.000000 0.000000 0
M  V30 10 C 1.068375 0.412500 0.000000 0
M  V30 11 N 2.503325 -1.227050 0.000000 0
M  V30 12 N -1.789424 0.412500 0.000000 0 CHG=1
M  V30 13 O -1.789424 1.237500 0.000000 0
M  V30 14 O -2.503325 0.000000 0.000000 0 CHG=-1
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 12
M  V30 2 2 12 13
M  V30 3 1 12 14
M  V30 4 2 1 2
M  V30 5 1 2 3
M  V30 6 2 3 4
M  V30 7 1 4 5
M  V30 8 2 5 6
M  V30 9 1 6 1
M  V30 10 1 4 7
M  V30 11 2 7 8
M  V30 12 1 8 9
M  V30 13 1 9 10
M  V30 14 1 10 5
M  V30 15 1 8 11
M  V30 END BOND
M  V30 BEGIN SGROUP
M  V30 1 SUP 1 ATOMS=(3 12 13 14) XBONDS=(1 1) LABEL="O2^N" CSTATE=(4 1 -
M  V30 0.714449 -0.412500 0)
M  V30 END SGROUP
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2016-M899-s002

>  <DOI>
10.3390/M899

$$$$

File : molbank-2016-M899-s002-mod.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 14 15 1 0 0
M  V30 BEGIN ATOM
M  V30 1 C -1.074975 0.000000 0.000000 0
M  V30 2 C -1.074975 -0.825000 0.000000 0
M  V30 3 C -0.359975 -1.237500 0.000000 0
M  V30 4 C 0.353925 -0.825000 0.000000 0
M  V30 5 C 0.353925 0.000000 0.000000 0
M  V30 6 C -0.359975 0.412500 0.000000 0
M  V30 7 N 1.068375 -1.237500 0.000000 0
M  V30 8 C 1.782825 -0.825000 0.000000 0
M  V30 9 S 1.782825 0.000000 0.000000 0
M  V30 10 C 1.068375 0.412500 0.000000 0
M  V30 11 N 2.503325 -1.227050 0.000000 0
M  V30 12 N -1.789424 0.412500 0.000000 0 CHG=1
M  V30 13 O -1.789424 1.237500 0.000000 0
M  V30 14 O -2.503325 0.000000 0.000000 0 CHG=-1
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 12
M  V30 2 2 12 13
M  V30 3 1 12 14
M  V30 4 2 1 2
M  V30 5 1 2 3
M  V30 6 2 3 4
M  V30 7 1 4 5
M  V30 8 2 5 6
M  V30 9 1 6 1
M  V30 10 1 4 7
M  V30 11 2 7 8
M  V30 12 1 8 9
M  V30 13 1 9 10
M  V30 14 1 10 5
M  V30 15 1 8 11
M  V30 END BOND
M  V30 BEGIN SGROUP
M  V30 1 SUP 1 ATOMS=(3 12 13 14) XBONDS=(1 1) LABEL="O2^N" CSTATE=(4 1 -
M  V30 0.714449 -0.412500 0)
M  V30 END SGROUP
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2016-M899-s002-mod

>  <DOI>
10.3390/M899

$$$$

File : molbank-2016-M898-s002.mol

 21 23  0  0  0  0  0  0  0  0999 V2000
   -1.8624    1.1268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8624    0.3026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1491   -0.1092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6450    1.3812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1291    0.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6464    0.0493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4346    1.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1483    1.5391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6190    2.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4346    0.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2762   -0.1095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6763    2.1691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2762   -0.9345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9907   -1.3470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7052   -0.9345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7052   -0.1095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9907    0.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9907    1.1252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9907   -2.1691    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.4171    0.3016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1291   -0.1095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  4  5  2  0
  5  6  1  0
  6  2  2  0
  7  8  1  0
  8  9  1  1
  1  8  1  0
  7 10  1  0
  3 10  1  0
 10 11  1  1
  8 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 11  1  0
 17 18  1  0
 14 19  1  0
 16 20  1  0
 20 21  1  0
M  END
>  <MOL_ID>
molbank-2016-M898-s002

>  <DOI>
10.3390/M898

$$$$

File : molbank-2016-M898-s002-mod.mol

 21 23  0  0  0  0  0  0  0  0999 V2000
   -0.0163    1.3508    0.0095 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1615   -0.7620    0.0130 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3161    1.7649   -0.0010 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0493    0.6799   -0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2489   -0.3915   -0.0145 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4089    1.2888   -0.4488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2356    2.1582    0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0672    3.3470   -0.9283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4086   -0.0378    0.3264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5922   -0.8701   -0.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4907    2.6337    1.3433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4258   -1.8974   -1.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5102   -2.6635   -1.3932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7653   -2.4044   -0.8728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9380   -1.3761    0.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8459   -0.6093    0.4344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0107    0.4008    1.3301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2762   -4.0673   -2.6384 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -7.1714   -1.1197    0.5519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2449   -1.9503    0.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  4  5  2  0
  5  6  1  0
  6  2  2  0
  7  8  1  0
  8  9  1  0
  1  8  1  0
  7 10  1  0
  3 10  1  0
 10 11  1  0
  8 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 11  1  0
 17 18  1  0
 14 19  1  0
 16 20  1  0
 20 21  1  0
M  END
>  <MOL_ID>
molbank-2016-M898-s002-mod

>  <DOI>
10.3390/M898

$$$$

File : molbank-2016-M897-s002.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 0.320053 0.511470 0.000000 0
M  V30 2 C 0.320053 -0.313530 0.000000 0
M  V30 3 C 1.034524 -0.726030 0.000000 0
M  V30 4 C 1.748994 -0.313530 0.000000 0
M  V30 5 C 1.748994 0.511470 0.000000 0
M  V30 6 C 1.034524 0.923970 0.000000 0
M  V30 7 O 2.533616 -0.568469 0.000000 0
M  V30 8 C 3.018539 0.098970 0.000000 0
M  V30 9 N 2.533616 0.766409 0.000000 0
M  V30 10 C -0.394418 -0.726030 0.000000 0
M  V30 11 C -1.108890 -0.313530 0.000000 0
M  V30 12 C -1.823360 -0.726030 0.000000 0
M  V30 13 C -2.537831 -0.313530 0.000000 0
M  V30 14 O -1.823360 -1.551030 0.000000 0
M  V30 15 O 3.843539 0.098970 0.000000 0
M  V30 16 C 2.788555 1.551030 0.000000 0
M  V30 17 C -2.624068 0.506950 0.000000 0
M  V30 18 C -3.431039 0.678477 0.000000 0
M  V30 19 C -3.843539 -0.035993 0.000000 0
M  V30 20 S -3.291507 -0.649088 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 2 3 4
M  V30 4 1 4 5
M  V30 5 2 5 6
M  V30 6 1 6 1
M  V30 7 1 4 7
M  V30 8 1 7 8
M  V30 9 1 8 9
M  V30 10 1 9 5
M  V30 11 1 2 10
M  V30 12 2 10 11
M  V30 13 1 11 12
M  V30 14 1 12 13
M  V30 15 2 12 14
M  V30 16 2 8 15
M  V30 17 1 9 16
M  V30 18 2 13 17
M  V30 19 1 17 18
M  V30 20 2 18 19
M  V30 21 1 19 20
M  V30 22 1 20 13
M  V30 END BOND
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2016-M897-s002

>  <DOI>
10.3390/M897

$$$$

File : molbank-2016-M897-s002-mod.mol

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 0.320053 0.511470 0.000000 0
M  V30 2 C 0.320053 -0.313530 0.000000 0
M  V30 3 C 1.034524 -0.726030 0.000000 0
M  V30 4 C 1.748994 -0.313530 0.000000 0
M  V30 5 C 1.748994 0.511470 0.000000 0
M  V30 6 C 1.034524 0.923970 0.000000 0
M  V30 7 O 2.533616 -0.568469 0.000000 0
M  V30 8 C 3.018539 0.098970 0.000000 0
M  V30 9 N 2.533616 0.766409 0.000000 0
M  V30 10 C -0.394418 -0.726030 0.000000 0
M  V30 11 C -1.108890 -0.313530 0.000000 0
M  V30 12 C -1.823360 -0.726030 0.000000 0
M  V30 13 C -2.537831 -0.313530 0.000000 0
M  V30 14 O -1.823360 -1.551030 0.000000 0
M  V30 15 O 3.843539 0.098970 0.000000 0
M  V30 16 C 2.788555 1.551030 0.000000 0
M  V30 17 C -2.624068 0.506950 0.000000 0
M  V30 18 C -3.431039 0.678477 0.000000 0
M  V30 19 C -3.843539 -0.035993 0.000000 0
M  V30 20 S -3.291507 -0.649088 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 2 3 4
M  V30 4 1 4 5
M  V30 5 2 5 6
M  V30 6 1 6 1
M  V30 7 1 4 7
M  V30 8 1 7 8
M  V30 9 1 8 9
M  V30 10 1 9 5
M  V30 11 1 2 10
M  V30 12 2 10 11
M  V30 13 1 11 12
M  V30 14 1 12 13
M  V30 15 2 12 14
M  V30 16 2 8 15
M  V30 17 1 9 16
M  V30 18 2 13 17
M  V30 19 1 17 18
M  V30 20 2 18 19
M  V30 21 1 19 20
M  V30 22 1 20 13
M  V30 END BOND
M  V30 END CTAB
M  END
>  <MOL_ID>
molbank-2016-M897-s002-mod

>  <DOI>
10.3390/M897

$$$$

File : molbank-2016-M896-s002.mol

 39 43  0  0  0  0  0  0  0  0999 V2000
   -1.7778   -0.8533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7778   -1.6783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0633   -2.0908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3489   -1.6783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3489   -0.8533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0633   -0.4408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3489   -2.5033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3656   -2.9158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0801   -2.5033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0801   -1.6783    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3656   -1.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2226   -0.7710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9370   -1.1835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6515   -0.7710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6515    0.0540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9370    0.4665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2226    0.0540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4501    1.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5081    1.2915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5081    0.4665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2064    0.0540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0633    0.3814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4898   -0.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7439    0.3427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5689    0.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8247   -0.4408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1577   -0.9265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0515    1.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6068   -0.6941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8507    1.8742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5232    1.1170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1422    0.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8522    0.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6721    1.7968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6068    0.6654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2039    1.7026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3635   -1.1821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9228    2.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7869    2.9158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  2  0
  4  7  1  6
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11  4  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 18 19  1  0
 19 20  1  0
 20 17  1  0
 20 21  2  0
  5 21  1  6
  6 22  1  0
  1 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 23  1  0
 25 28  1  0
 26 29  2  0
 30 31  1  6
 32 31  1  6
 32 33  1  0
 33 34  1  0
 34 30  1  0
 15 32  1  0
 33 35  1  1
 19 36  1  1
 14 37  1  1
 18 38  1  0
 30 38  1  0
 38 39  1  1
M  END
>  <MOL_ID>
molbank-2016-M896-s002

>  <DOI>
10.3390/M896

$$$$

File : molbank-2016-M896-s002-mod.mol

 39 43  0  0  0  0  0  0  0  0999 V2000
    0.3644    2.5873   -0.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0130    1.1420   -0.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1510    0.2279    0.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4365    0.7585   -0.5421 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7505    2.1128    0.0838 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5710    3.0373   -0.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2115    0.9100   -2.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0974   -0.4916   -2.6552 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4109   -1.2466   -2.4724 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9677   -1.0555   -1.1412 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5698   -0.1912   -0.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3119   -0.1080    1.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8152   -0.0140    0.7212 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5840   -0.8000    1.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9014   -0.1209    2.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0204   -0.6651    1.6530 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3020    3.9229    1.5380 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7223    4.9154    0.6002 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145    4.2063   -0.4905 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6920    3.5773    0.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9609    2.7331   -0.5641 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7967    4.5261    0.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7443    3.6012   -0.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3811    3.5196   -1.6832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6605    3.2054   -1.4969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9273    3.0684   -0.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8015    3.3006    0.6382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6785    3.0187   -2.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0055    2.7874    0.4227 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9709    3.4376    2.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1963    2.0309 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9263    1.1863    2.8122 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770    1.6315    3.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3953    3.1267    2.6722 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7623    1.4442    4.5141 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5166    5.1554   -1.4819 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8133   -0.8526    2.9874 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0324    4.1661    0.8412 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1934    5.1625    0.8553 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  2  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11  4  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 18 19  1  0
 19 20  1  0
 20 17  1  0
 20 21  2  0
  5 21  1  0
  6 22  1  0
  1 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 23  1  0
 25 28  1  0
 26 29  2  0
 30 31  1  0
 32 31  1  0
 32 33  1  0
 33 34  1  0
 34 30  1  0
 15 32  1  0
 33 35  1  0
 19 36  1  0
 14 37  1  0
 18 38  1  0
 30 38  1  0
 38 39  1  0
M  END
>  <MOL_ID>
molbank-2016-M896-s002-mod

>  <DOI>
10.3390/M896

$$$$

File : molbank-2016-M894-s002.mol

 79 84  0  0  0  0  0  0  0  0  0 V2000
   16.0090    1.8805   -0.9186 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2161    0.9659   -0.7113 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4739   -0.4487   -0.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4644   -1.3245   -0.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7198   -2.7678   -0.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9037    1.4424   -0.6931 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8820    0.5496   -0.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1015   -0.8305   -0.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9847   -1.6531   -0.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6991   -1.1334   -0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5082    0.2451   -0.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2796    0.8685   -0.2417 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1434    0.0180   -0.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9403    0.9707   -0.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6869    0.3458    0.1655 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2103   -0.8189   -0.3594 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0892   -1.1043    0.1686 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7346   -0.1100    1.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4994   -0.1177    1.9267 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2541   -0.0457    1.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0037   -0.0036    1.9153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2433    0.0471    1.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4900    0.1135    1.9197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7272    0.1132    1.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7758   -0.8260    1.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6898   -0.3295    0.1756 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2122    0.8354   -0.3478 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0858    1.1139    0.1730 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9405   -0.9584   -0.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1486   -0.0117   -0.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2804   -0.8669   -0.2489 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5113   -0.2481   -0.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5948   -1.1072   -0.4658 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8852   -0.5551   -0.4698 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9067   -1.4479   -0.6940 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2188   -0.9704   -0.7178 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4774    0.4438   -0.5033 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4684    1.3188   -0.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7227    2.7620   -0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0113   -1.8841   -0.9310 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1058    0.8245   -0.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9900    1.6481   -0.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7040    1.1299   -0.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7798    0.8329    1.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5924    1.1029   -0.4646 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5312   -0.7477   -0.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8117   -2.9975   -0.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3384   -3.0761    0.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1949   -3.3739   -0.8388 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1350   -2.7313    0.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8447   -1.8002    0.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1896   -0.4482    0.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1239   -0.7734   -0.8486 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8817    1.3234   -1.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0946    1.8646    0.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4664   -1.0523    2.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5214    0.7563    2.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2968    0.8674    0.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2182   -0.9359    0.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0303   -0.9085    2.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0349    0.8948    2.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2037    0.9428    0.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2847   -0.8605    0.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5126   -0.7662    2.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4554    1.0430    2.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9336   -1.7475    1.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8772   -1.3129   -1.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0937   -1.8513    0.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2035    0.4524    0.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1285    0.7808   -0.8459 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4449   -2.1818   -0.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5346    0.7432   -0.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8145    2.9926   -0.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3406    3.0691    0.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1974    3.3683   -0.8366 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1410    2.7260    0.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8505    1.7982    0.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9387    1.7514    1.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4430    2.1777   -0.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  2  0  0  0  0
  3 46  1  0  0  0  0
  4  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5 47  1  0  0  0  0
  5 48  1  0  0  0  0
  5 49  1  0  0  0  0
  6  7  1  0  0  0  0
  7 45  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
  9 50  1  0  0  0  0
 10 11  4  0  0  0  0
 10 51  1  0  0  0  0
 11 12  1  0  0  0  0
 11 45  4  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 52  1  0  0  0  0
 13 53  1  0  0  0  0
 14 15  1  0  0  0  0
 14 54  1  0  0  0  0
 14 55  1  0  0  0  0
 15 44  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 44  2  0  0  0  0
 19 20  1  0  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 20 21  1  0  0  0  0
 20 58  1  0  0  0  0
 20 59  1  0  0  0  0
 21 22  1  0  0  0  0
 21 60  1  0  0  0  0
 21 61  1  0  0  0  0
 22 23  1  0  0  0  0
 22 62  1  0  0  0  0
 22 63  1  0  0  0  0
 23 24  1  0  0  0  0
 23 64  1  0  0  0  0
 23 65  1  0  0  0  0
 24 28  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 66  1  0  0  0  0
 26 27  1  0  0  0  0
 26 29  1  0  0  0  0
 27 28  2  0  0  0  0
 29 30  1  0  0  0  0
 29 67  1  0  0  0  0
 29 68  1  0  0  0  0
 30 31  1  0  0  0  0
 30 69  1  0  0  0  0
 30 70  1  0  0  0  0
 31 32  1  0  0  0  0
 32 43  4  0  0  0  0
 32 33  4  0  0  0  0
 33 34  4  0  0  0  0
 33 71  1  0  0  0  0
 34 35  1  0  0  0  0
 34 41  4  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 40  2  0  0  0  0
 37 38  2  0  0  0  0
 37 72  1  0  0  0  0
 38 41  1  0  0  0  0
 38 39  1  0  0  0  0
 39 73  1  0  0  0  0
 39 74  1  0  0  0  0
 39 75  1  0  0  0  0
 41 42  4  0  0  0  0
 42 43  4  0  0  0  0
 42 76  1  0  0  0  0
 43 77  1  0  0  0  0
 44 78  1  0  0  0  0
 45 79  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2016-M894-s002

>  <DOI>
10.3390/M894

$$$$

File : molbank-2016-M894-s002-mod.mol

 79 84  0  0  0  0  0  0  0  0  0 V2000
    0.0021   -0.0041    0.0020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0144    1.2137    0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2075    1.9174    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2051    3.2758    0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4967    4.0521   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1954    1.8516    0.0179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2681    3.1999    0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0867    3.9653    0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1575    5.3628    0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3749    5.9801    0.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5476    5.2278    0.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7506    5.8566    0.0697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7357    7.2855    0.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1728    7.8103    0.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1576    9.2752    0.1005 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5387   10.0189    0.9494 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7292   11.2607    0.6734 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5107   11.3487   -0.4088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9853   12.6128   -1.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6954   13.4976   -0.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1772   14.7811   -0.7308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8873   15.6659    0.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3691   16.9493   -0.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0685   17.8208    0.6275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7813   19.1103    0.9217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6600   19.4828    1.8809 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4223   18.4789    2.1415 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0991   17.4739    1.4066 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7312   20.8019    2.5143 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1471   21.3627    2.3669 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2166   22.6493    2.9847 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4129   23.2894    2.9427 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5423   24.5426    3.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7635   25.1976    3.4765 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9110   26.4196    4.0318 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0863   27.0669    3.9986 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2242   26.5052    3.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1440   25.2783    2.8063 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.3450   24.6552    2.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1721   28.1677    4.5128 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8586   24.5778    2.8457 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7099   23.3118    2.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4991   22.6832    2.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7870   10.0790   -0.7876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4961    3.8433    0.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1429    1.3777   -0.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3375    3.3585   -0.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5347    4.6844   -0.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5523    4.6749    0.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7481    5.9511    0.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4294    7.0587    0.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2095    7.6390    0.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2269    7.6479   -0.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6990    7.4568   -0.7934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6817    7.4479    0.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1302   13.1488   -1.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6776   12.3609   -1.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5504   12.9617    0.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0030   13.7496    0.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3221   15.3171   -1.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8695   14.5291   -1.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7423   15.1299    0.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1949   15.9179    1.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5140   17.4853   -0.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0614   16.6973   -1.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0064   19.7194    0.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4849   20.7107    3.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0219   21.4750    2.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3934   21.4539    1.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8565   20.6896    2.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6947   25.0076    4.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1574   27.0488    3.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
  -18.1956   25.3322    2.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1240   24.4698    1.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.5840   23.7127    2.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5495   22.8351    1.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3835   21.7079    1.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3904    9.7696   -1.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4096    3.2671    0.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  2  0  0  0  0
  3 46  1  0  0  0  0
  4  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5 47  1  0  0  0  0
  5 48  1  0  0  0  0
  5 49  1  0  0  0  0
  6  7  1  0  0  0  0
  7 45  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
  9 50  1  0  0  0  0
 10 11  4  0  0  0  0
 10 51  1  0  0  0  0
 11 12  1  0  0  0  0
 11 45  4  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 52  1  0  0  0  0
 13 53  1  0  0  0  0
 14 15  1  0  0  0  0
 14 54  1  0  0  0  0
 14 55  1  0  0  0  0
 15 44  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 44  2  0  0  0  0
 19 20  1  0  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 20 21  1  0  0  0  0
 20 58  1  0  0  0  0
 20 59  1  0  0  0  0
 21 22  1  0  0  0  0
 21 60  1  0  0  0  0
 21 61  1  0  0  0  0
 22 23  1  0  0  0  0
 22 62  1  0  0  0  0
 22 63  1  0  0  0  0
 23 24  1  0  0  0  0
 23 64  1  0  0  0  0
 23 65  1  0  0  0  0
 24 28  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 66  1  0  0  0  0
 26 27  1  0  0  0  0
 26 29  1  0  0  0  0
 27 28  2  0  0  0  0
 29 30  1  0  0  0  0
 29 67  1  0  0  0  0
 29 68  1  0  0  0  0
 30 31  1  0  0  0  0
 30 69  1  0  0  0  0
 30 70  1  0  0  0  0
 31 32  1  0  0  0  0
 32 43  4  0  0  0  0
 32 33  4  0  0  0  0
 33 34  4  0  0  0  0
 33 71  1  0  0  0  0
 34 35  1  0  0  0  0
 34 41  4  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 40  2  0  0  0  0
 37 38  2  0  0  0  0
 37 72  1  0  0  0  0
 38 41  1  0  0  0  0
 38 39  1  0  0  0  0
 39 73  1  0  0  0  0
 39 74  1  0  0  0  0
 39 75  1  0  0  0  0
 41 42  4  0  0  0  0
 42 43  4  0  0  0  0
 42 76  1  0  0  0  0
 43 77  1  0  0  0  0
 44 78  1  0  0  0  0
 45 79  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2016-M894-s002-mod

>  <DOI>
10.3390/M894

$$$$

File : molbank-2016-M893-s002.mol

 56 58  0  0  0  0  0  0  0  0999 V2000
    1.3207    0.7696    0.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3249   -0.7587    0.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0041   -1.5256   -0.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3208   -0.7643   -0.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3249    0.7640   -0.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0041    1.5310    0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0082    3.0539    0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3331    3.8153    0.0084 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0082   -3.0539   -0.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3331   -3.8153   -0.0082 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6492    3.0509   -0.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6451    1.5279   -0.0738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9695    3.8096   -0.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9736    5.3379   -0.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2902    3.0426   -0.1479 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6151    3.8039   -0.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9313    3.0396   -0.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6192    5.3269   -0.1624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2561    3.8009   -0.2816 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5723    3.0366   -0.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8925    3.7953   -0.3781 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5682    1.5136   -0.3638 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2087    3.0310   -0.4377 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8966    5.3183   -0.3555 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5336    3.7923   -0.4748 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8497    3.0280   -0.5343 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5377    5.3153   -0.4521 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6538   -3.0483    0.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9787   -3.8096    0.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2948   -3.0453    0.1482 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6151   -3.8039    0.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9313   -3.0396    0.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2561   -3.8009    0.2818 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5723   -3.0366    0.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8925   -3.7953    0.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6497   -1.5253    0.0742 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9828   -5.3326    0.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6192   -5.3269    0.1625 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5682   -1.5136    0.3639 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2087   -3.0310    0.4378 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8966   -5.3183    0.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5290   -3.7896    0.4748 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8451   -3.0253    0.5343 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5331   -5.3126    0.4521 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2215    6.0796   -0.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2246    7.6028   -0.3927 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5447    8.3617   -0.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8618    7.5974   -0.4665 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8587    6.0742   -0.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5385    5.3153   -0.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2215   -6.0796    0.3927 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2246   -7.6028    0.3928 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5447   -8.3617    0.4297 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8618   -7.5974    0.4666 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8587   -6.0742    0.4665 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5385   -5.3153    0.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
 24 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  2  0
 45 50  1  0
 41 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  2  0
 51 56  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  1  0
  3  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  1
 13 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 21 23  1  0
 21 24  1  1
 23 25  1  0
 25 26  1  0
 25 27  2  0
 10 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 28 36  2  0
 29 37  1  1
 31 38  2  0
 34 39  2  0
 35 40  1  0
 35 41  1  1
 40 42  1  0
 42 43  1  0
 42 44  2  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  6  45  46  47  48  49  50
M  SBL   1  1   1
M  SMT   1 ^Ph
M  SBV   1   1    1.3249   -0.7613
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  6  51  52  53  54  55  56
M  SBL   2  1   8
M  SMT   2 Ph
M  SBV   2   8   -1.3249    0.7613
M  END
>  <MOL_ID>
molbank-2016-M893-s002

>  <DOI>
10.3390/M893

$$$$

File : molbank-2016-M893-s002-mod.mol

 56 58  0  0  0  0  0  0  0  0999 V2000
   -0.0167    1.3781    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2084   -0.6789   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3961    0.0285   -0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3773    1.4107   -0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1709    2.0855    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1505    3.5924    0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1282    4.0867   -1.3700 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2289   -2.1857   -0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2218   -2.6675   -1.4040 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1074    5.4127   -1.6103 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1072    6.1967   -0.6850 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0845    5.9211   -3.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1658    5.3973   -3.7382 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0646    7.3860   -3.0222 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5367    8.0711   -4.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5162    9.5780   -4.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9779    7.4750   -5.0421 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0791   10.0796   -5.3318 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1626   11.4070   -5.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7416   11.9230   -6.8423 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7719   12.1861   -4.7068 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3039   13.3047   -7.0561 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2692   11.8773   -6.7709 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6164   14.2576   -6.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1662   15.6788   -6.3757 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2600   13.9713   -5.1685 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2373   -3.9913   -1.6566 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2299   -4.4869   -3.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2498   -5.9517   -3.0869 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7416   -6.6139   -4.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7621   -8.1207   -4.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3399   -8.5952   -5.4199 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4597   -9.9176   -5.6506 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0541  -10.4057   -6.9465 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2572   -4.7837   -0.7387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0332   -3.9906   -3.7862 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1677   -5.9970   -5.1061 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0892  -10.7149   -4.8151 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144  -11.7868   -6.7831 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9933  -10.3486   -8.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6389  -12.7531   -6.4422 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1125  -14.1739   -6.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4699  -12.4792   -6.2706 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8466   12.2765   -8.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1293   13.6042   -8.3656 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6589   13.9704   -9.5888 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9062   13.0089  -10.5507 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6243   11.6811  -10.2892 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0988   11.3143   -9.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6189  -10.7191   -9.3676 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6396  -12.0395   -9.7762 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2135  -12.3794  -10.9870 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7662  -11.3988  -11.7894 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7447  -10.0783  -11.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1669   -9.7379  -10.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
 24 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  2  0
 45 50  1  0
 41 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  2  0
 51 56  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  1  0
  3  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 21 23  1  0
 21 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  2  0
 10 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 28 36  2  0
 29 37  1  0
 31 38  2  0
 34 39  2  0
 35 40  1  0
 35 41  1  0
 40 42  1  0
 42 43  1  0
 42 44  2  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  6  45  46  47  48  49  50
M  SBL   1  1   1
M  SMT   1 ^Ph
M  SBV   1   1    1.3249   -0.7613
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  6  51  52  53  54  55  56
M  SBL   2  1   8
M  SMT   2 Ph
M  SBV   2   8   -1.3249    0.7613
M  END
>  <MOL_ID>
molbank-2016-M893-s002-mod

>  <DOI>
10.3390/M893

$$$$

File : molbank-2016-M892-s002.mol

 17 17  0  0  0  0  0  0  0  0999 V2000
   -0.7170    0.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0025   -0.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7120    0.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7120    1.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0025    1.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7170    1.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4265   -0.2091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4265    1.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.4395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4265    2.2630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1409   -1.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1409   -2.2630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8529   -1.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1409    1.0284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8529    1.4395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  3  7  1  0
  8  4  1  0
  6  9  1  0
  8 10  2  0
  1 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
  8 16  1  0
 16 17  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  16  17
M  SBL   1  1  16
M  SMT   1 OCH3
M  SBV   1 16   -6.4175    4.3392
M  END
>  <MOL_ID>
molbank-2016-M892-s002

>  <DOI>
10.3390/M892

$$$$

File : molbank-2016-M892-s002-mod.mol

 17 17  0  0  0  0  0  0  0  0999 V2000
   -0.3660    2.0673    0.5458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3037    0.7356    0.9034 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9083    0.1678    1.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0711    0.9502    1.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9987    2.2978    0.9049 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7831    2.8490    0.5460 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9682   -1.1414    1.6188 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3636    0.3552    1.6539 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7114    4.1598    0.1911 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4228   -0.8165    1.9702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6860    2.6752    0.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8243    2.6362   -1.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8377    2.0130   -1.9015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7919    1.2245   -1.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0493    2.0845   -3.3919 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4794    1.1106    1.6551 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7166    0.4584    2.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  3  7  1  0
  8  4  1  0
  6  9  1  0
  8 10  2  0
  1 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
  8 16  1  0
 16 17  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  16  17
M  SBL   1  1  16
M  SMT   1 OCH3
M  SBV   1 16   -6.4175    4.3392
M  END
>  <MOL_ID>
molbank-2016-M892-s002-mod

>  <DOI>
10.3390/M892

$$$$

File : molbank-2016-M891-s002.mol

 28 32  0  0  0  0  0  0  0  0  1 V2000
   13.7147  -11.6575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7147  -12.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5628  -10.9925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5628  -13.6525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4110  -11.6575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4110  -12.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0184  -11.6575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0184  -12.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8665  -10.9925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8665  -13.6525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8665   -9.6626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7905   -8.8808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9425   -8.8808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2014   -7.6160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5314   -7.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3130   -6.5397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6167   -5.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6167   -6.5397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4648   -4.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4648   -7.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3130   -5.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4196   -6.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4196   -5.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2677   -4.5450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2677   -7.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1159   -5.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1159   -6.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7685   -4.5447    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  8  7  1  0  0  0  0
  9  7  2  0  0  0  0
 10  8  2  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2  1  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 15 14  1  0  0  0  0
  9 11  1  0  0  0  0
 15 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 17  2  0  0  0  0
 20 18  2  0  0  0  0
 21 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  2  0  0  0  0
 14 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 23  2  0  0  0  0
 25 22  2  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 27 26  2  0  0  0  0
 17 28  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2016-M891-s002

>  <DOI>
10.3390/M891

$$$$

File : molbank-2016-M891-s002-mod.mol

 28 32  0  0  0  0  0  0  0  0  1 V2000
   -0.0169    1.3952    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2575    2.0786    0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4501    1.3354    0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1740   -0.6940    0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3954   -0.0253    0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1294    3.5631    0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1091    4.1905    0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2191    2.1763    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2722    3.4839    0.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5293    1.5086   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7144    0.2315   -0.0216 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8674    2.2124   -0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0549   -0.1483   -0.0412 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8926    1.0615   -0.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7318    1.1197   -1.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2717    1.2266   -3.5916 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7722    1.7180   -2.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0019    0.6761   -3.6343 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0017    1.6640   -1.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2332    0.6236   -2.4871 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5260   -1.4613   -0.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6293   -2.5234   -0.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0994   -3.8216   -0.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8932   -1.7108   -0.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4606   -4.0659   -0.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3558   -3.0117   -0.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0240    1.2788   -4.7125 F   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  8  7  1  0  0  0  0
  9  7  2  0  0  0  0
 10  8  2  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2  1  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 15 14  1  0  0  0  0
  9 11  1  0  0  0  0
 15 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 17  2  0  0  0  0
 20 18  2  0  0  0  0
 21 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  2  0  0  0  0
 14 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 23  2  0  0  0  0
 25 22  2  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 27 26  2  0  0  0  0
 17 28  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2016-M891-s002-mod

>  <DOI>
10.3390/M891

$$$$

File : molbank-2016-M890-s001.mol

 23 24  0  0  0  0  0  0  0  0999 V2000
    0.7403    1.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7403    0.2557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4548   -0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1693    0.2557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1693    1.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4548    1.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9539    0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4388    0.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9539    1.3356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0283    1.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0259   -0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6886    0.2557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4031   -0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1175    0.2557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8320   -0.1568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5465    0.2557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2610   -0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0259   -0.9790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2610    0.6682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2080   -0.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5465    1.0778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4548   -1.1165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1668   -1.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  7  8  1  0
  8  9  1  0
  1 10  1  0
  2 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 11 18  1  1
  8 19  2  0
  7 20  2  0
 16 21  2  0
  3 22  1  6
 22 23  1  0
  5  9  1  1
  4  7  1  1
M  END
>  <MOL_ID>
molbank-2016-M890-s001

>  <DOI>
10.3390/M890

$$$$

File : molbank-2016-M890-s001-mod.mol

 23 24  0  0  0  0  0  0  0  0999 V2000
    1.9912    1.5085   -0.7241 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5350    0.3002   -0.7253 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3049   -0.9026   -1.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5389   -0.5590   -1.9911 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2416    0.6836   -1.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3626    1.8697   -1.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5735   -1.6394   -1.6420 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4807   -1.0212   -0.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0366    0.2169   -0.3261 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0958    2.6110   -0.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1169    0.0907   -0.2603 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1237   -0.6401    1.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3107   -0.7727    1.5996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3039   -1.5034    2.9438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6651   -1.6292    3.4331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8344   -2.2513    4.6105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2188   -2.4192    5.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6398   -0.7475   -1.2926 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4813   -1.5449   -0.2088 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6375   -2.8770   -2.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8768   -2.6766    5.2122 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4473   -1.7490   -1.9195 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2487   -3.0450   -1.3511 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  7  8  1  0
  8  9  1  0
  1 10  1  0
  2 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 11 18  1  0
  8 19  2  0
  7 20  2  0
 16 21  2  0
  3 22  1  0
 22 23  1  0
  5  9  1  0
  4  7  1  0
M  END
>  <MOL_ID>
molbank-2016-M890-s001-mod

>  <DOI>
10.3390/M890

$$$$

File : molbank-2016-M889-s002.mol

 17 17  0  0  0  0  0  0  0  0999 V2000
   -1.0205    1.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0205    0.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3060   -0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4085    0.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4085    1.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3060    1.4427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1931   -0.0497    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.6780    0.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1931    1.2852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5001    0.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4471   -0.8316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5001   -0.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7881   -0.7308    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3771   -0.0188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1992   -1.4427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0762   -1.1418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3642   -0.7308    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  1  0
  8 10  1  0
  7 11  1  0
 12 13  1  0
 13 14  2  0
 13 15  2  0
 13 16  1  0
 16 17  1  0
M  CHG  2   7   1  17  -1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  6  12  13  14  15  16  17
M  SMT   1 CH3SO4
M  END
>  <MOL_ID>
molbank-2016-M889-s002

>  <DOI>
10.3390/M889

$$$$

File : molbank-2016-M889-s002-mod.mol

 17 17  0  0  0  0  0  0  0  0999 V2000
   -0.0167    1.3825    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1990   -0.6852   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3997    0.0258   -0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3764    1.4290   -0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1625    2.0983    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7104   -0.3392   -0.0356 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.4436    0.7331   -0.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6673    1.8281   -0.0235 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9505    0.7460   -0.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2123   -1.7155   -0.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2373    9.4276    6.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619    7.6138    6.2950 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.1046    7.1209    7.3276 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9505    7.0983    6.1110 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9917    7.2509    5.0096 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4449    7.4576    5.0689 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  1  0
  8 10  1  0
  7 11  1  0
 12 13  1  0
 13 14  2  0
 13 15  2  0
 13 16  1  0
 16 17  1  0
M  CHG  2   7   1  17  -1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  6  12  13  14  15  16  17
M  SMT   1 CH3SO4
M  END
>  <MOL_ID>
molbank-2016-M889-s002-mod

>  <DOI>
10.3390/M889

$$$$

File : molbank-2016-M888-s001.mol

 23 25  0  0  0  0  0  0  0  0999 V2000
   -2.5006    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  6  1  1  0  0  0
  1  7  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
 10  2  1  0  0  0
  4 11  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 14  5  1  0  0  0
  6 15  2  0  0  0
  3 16  2  0  0  0
 14 17  1  0  0  0
 12 18  1  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
 21 23  1  0  0  0
M  END
>  <MOL_ID>
molbank-2016-M888-s001

>  <DOI>
10.3390/M888

$$$$

File : molbank-2016-M888-s001-mod.mol

 23 25  0  0  0  0  0  0  0  0999 V2000
   -0.0445   -0.6246    2.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2498   -1.9906    2.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6160   -2.4150    1.7076 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6710   -1.4002    1.5021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3729   -0.0322    1.6588 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0120    0.3889    2.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3323   -0.2335    2.5877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3138   -1.1889    2.7845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0243   -2.5326    2.6317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7508   -2.9385    2.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9577   -1.7903    1.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9488   -0.8301    0.9628 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6599    0.5162    1.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3778    0.9233    1.4629 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7563    1.5700    2.1614 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8717   -3.5952    1.5729 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1002    2.2420    1.6114 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2049   -1.2160    0.6236 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1742   -0.1819    0.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4998   -0.7957    0.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6000   -0.3726    0.6427 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5580    0.8116    1.5738 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9076   -1.0700    0.3691 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  6  1  1  0  0  0
  1  7  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
 10  2  1  0  0  0
  4 11  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 14  5  1  0  0  0
  6 15  2  0  0  0
  3 16  2  0  0  0
 14 17  1  0  0  0
 12 18  1  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
 21 23  1  0  0  0
M  END
>  <MOL_ID>
molbank-2016-M888-s001-mod

>  <DOI>
10.3390/M888

$$$$

File : molbank-2016-M886-s001.mol

 63 69  0  0  0  0  0  0  0  0999 V2000
    1.8042   -2.7792    0.0000 Cr  0  0  0  0  0  0  0  0  0  0  0  0
    1.8000   -1.0500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8042   -4.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5250   -3.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1458   -3.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4625   -2.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1750   -1.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7966    0.6086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070    0.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2173    0.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2186    1.4261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5035    1.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7960    1.4257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7848    0.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7859   -0.6440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0711   -1.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0729    0.5961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575    0.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3541   -0.6461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3651   -1.0574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0855   -0.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0820    0.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3582    0.6088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3673   -1.8824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4993    0.5957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7402   -6.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7349   -7.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4440   -7.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1590   -7.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1603   -6.2910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4505   -5.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8306   -5.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8318   -5.8732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1169   -6.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1187   -4.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4034   -5.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4045   -5.8706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3084   -6.2836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0271   -5.8727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0283   -5.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3108   -4.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7375   -4.6250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5500   -6.2792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3108   -3.8016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8313   -1.0497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5429   -0.6350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5385    0.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8232    0.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1110    0.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1189   -0.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8266   -4.3398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5414   -4.7527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2578   -4.3394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2550   -3.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8277   -3.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5371   -3.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5378   -2.2896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8308   -1.8780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1215   -2.2867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1191   -3.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9730   -4.7507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4048   -3.5199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4078   -1.8729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 16 19  2  0  0  0  0
  8  9  2  0  0  0  0
 32 33  2  0  0  0  0
 18 17  2  0  0  0  0
 33 34  1  0  0  0  0
 34 37  2  0  0  0  0
 17 14  1  0  0  0  0
 36 35  2  0  0  0  0
 35 32  1  0  0  0  0
 36 37  1  0  0  0  0
 18 19  1  0  0  0  0
  1  5  1  1  0  0  0
  9 10  1  0  0  0  0
  1  3  1  0  0  0  0
 10 11  2  0  0  0  0
  1  6  1  6  0  0  0
 36 41  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 39 26  1  0  0  0  0
 11 12  1  0  0  0  0
 40 42  1  0  0  0  0
 18 23  1  0  0  0  0
 33 43  1  0  0  0  0
 19 20  1  0  0  0  0
 41 44  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 45 46  2  0  0  0  0
 22 23  1  0  0  0  0
 46 47  1  0  0  0  0
  1  2  1  0  0  0  0
 47 48  2  0  0  0  0
 20 24  2  0  0  0  0
 48 49  1  0  0  0  0
 12 13  2  0  0  0  0
 49 50  2  0  0  0  0
 50 45  1  0  0  0  0
 14 25  1  0  0  0  0
 55 51  2  0  0  0  0
 21  2  1  0  0  0  0
 51 52  1  0  0  0  0
 22  8  1  0  0  0  0
 52 53  2  0  0  0  0
 13  8  1  0  0  0  0
 53 54  1  0  0  0  0
 54 56  2  0  0  0  0
 55 56  1  0  0  0  0
  1  7  1  6  0  0  0
 26 27  2  0  0  0  0
  1  4  1  1  0  0  0
 27 28  1  0  0  0  0
 14 15  2  0  0  0  0
 28 29  2  0  0  0  0
 55 60  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
 59 60  1  0  0  0  0
 53 61  1  0  0  0  0
 29 30  1  0  0  0  0
 60 62  2  0  0  0  0
 15 16  1  0  0  0  0
 59 63  1  0  0  0  0
 58 45  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2016-M886-s001

>  <DOI>
10.3390/M886

$$$$

File : molbank-2016-M886-s001-mod.mol

 63 69  0  0  0  0  0  0  0  0999 V2000
    1.8042   -2.7792    0.0000 Cr  0  0  0  0  0  0  0  0  0  0  0  0
    1.8000   -1.0500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8042   -4.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5250   -3.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1458   -3.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4625   -2.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1750   -1.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7966    0.6086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070    0.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2173    0.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2186    1.4261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5035    1.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7960    1.4257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7848    0.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7859   -0.6440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0711   -1.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0729    0.5961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575    0.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3541   -0.6461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3651   -1.0574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0855   -0.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0820    0.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3582    0.6088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3673   -1.8824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4993    0.5957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7402   -6.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7349   -7.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4440   -7.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1590   -7.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1603   -6.2910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4505   -5.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8306   -5.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8318   -5.8732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1169   -6.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1187   -4.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4034   -5.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4045   -5.8706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3084   -6.2836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0271   -5.8727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0283   -5.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3108   -4.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7375   -4.6250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5500   -6.2792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3108   -3.8016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8313   -1.0497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5429   -0.6350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5385    0.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8232    0.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1110    0.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1189   -0.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8266   -4.3398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5414   -4.7527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2578   -4.3394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2550   -3.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8277   -3.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5371   -3.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5378   -2.2896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8308   -1.8780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1215   -2.2867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1191   -3.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9730   -4.7507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4048   -3.5199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4078   -1.8729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 16 19  2  0  0  0  0
  8  9  2  0  0  0  0
 32 33  2  0  0  0  0
 18 17  2  0  0  0  0
 33 34  1  0  0  0  0
 34 37  2  0  0  0  0
 17 14  1  0  0  0  0
 36 35  2  0  0  0  0
 35 32  1  0  0  0  0
 36 37  1  0  0  0  0
 18 19  1  0  0  0  0
  1  5  1  1  0  0  0
  9 10  1  0  0  0  0
  1  3  1  0  0  0  0
 10 11  2  0  0  0  0
  1  6  1  6  0  0  0
 36 41  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 39 26  1  0  0  0  0
 11 12  1  0  0  0  0
 40 42  1  0  0  0  0
 18 23  1  0  0  0  0
 33 43  1  0  0  0  0
 19 20  1  0  0  0  0
 41 44  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 45 46  2  0  0  0  0
 22 23  1  0  0  0  0
 46 47  1  0  0  0  0
  1  2  1  0  0  0  0
 47 48  2  0  0  0  0
 20 24  2  0  0  0  0
 48 49  1  0  0  0  0
 12 13  2  0  0  0  0
 49 50  2  0  0  0  0
 50 45  1  0  0  0  0
 14 25  1  0  0  0  0
 55 51  2  0  0  0  0
 21  2  1  0  0  0  0
 51 52  1  0  0  0  0
 22  8  1  0  0  0  0
 52 53  2  0  0  0  0
 13  8  1  0  0  0  0
 53 54  1  0  0  0  0
 54 56  2  0  0  0  0
 55 56  1  0  0  0  0
  1  7  1  6  0  0  0
 26 27  2  0  0  0  0
  1  4  1  1  0  0  0
 27 28  1  0  0  0  0
 14 15  2  0  0  0  0
 28 29  2  0  0  0  0
 55 60  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
 59 60  1  0  0  0  0
 53 61  1  0  0  0  0
 29 30  1  0  0  0  0
 60 62  2  0  0  0  0
 15 16  1  0  0  0  0
 59 63  1  0  0  0  0
 58 45  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2016-M886-s001-mod

>  <DOI>
10.3390/M886

$$$$

File : molbank-2016-M885-s002.mol

 22 25  0  0  0  0            999 V2000
   10.7141   -3.8827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5210   -4.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4591   -3.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0731   -3.4412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0112   -2.4850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8181   -2.6565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6073   -4.8747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8536   -5.2103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3016   -4.5972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6521   -2.9266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3217   -5.2872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0362   -4.8747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7507   -5.2872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7507   -6.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0362   -6.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3217   -6.1122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4652   -4.8747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1796   -5.2872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1796   -6.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4652   -6.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0362   -7.3497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3217   -7.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  8  7  1  0  0  0  0
  2  7  1  0  0  0  0
  9  8  2  0  0  0  0
  1  2  1  0  0  0  0
  1  9  1  0  0  0  0
 10  3  1  0  0  0  0
  7 11  1  0  0  0  0
 16 11  2  0  0  0  0
 12 11  1  0  0  0  0
 12 13  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 20 14  1  0  0  0  0
 13 14  1  0  0  0  0
 17 13  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2016-M885-s002

>  <DOI>
10.3390/M885

$$$$

File : molbank-2016-M885-s002-mod.mol

 22 25  0  0  0  0            999 V2000
   -0.0170    1.4009    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.0806    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3393    1.3776   -0.0135 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1791   -0.6214   -0.0125 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3091    0.0613   -0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9041    3.4212    0.0118 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4591    3.5253    0.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9943    2.3398    0.0188 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1772   -0.7282    0.0098 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8123    4.4768    0.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3470    5.7093    0.0349 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1895    6.7518    0.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5839    6.5013    0.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0237    5.1569   -0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1119    4.1982   -0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    8.0764    0.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6306    9.1003    0.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0005    8.8521    0.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4809    7.5762    0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3430    4.8591   -0.0311 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6952    3.4744   -0.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  8  7  1  0  0  0  0
  2  7  1  0  0  0  0
  9  8  2  0  0  0  0
  1  2  1  0  0  0  0
  1  9  1  0  0  0  0
 10  3  1  0  0  0  0
  7 11  1  0  0  0  0
 16 11  2  0  0  0  0
 12 11  1  0  0  0  0
 12 13  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 20 14  1  0  0  0  0
 13 14  1  0  0  0  0
 17 13  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2016-M885-s002-mod

>  <DOI>
10.3390/M885

$$$$

File : molbank-2016-M884-s002.mol

 25 27  0  0  0  0  0  0  0  0999 V2000
   -2.1434   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1409    1.8577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.6159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.6159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  5  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 12 15  1  0
 16 12  1  0
  2 17  1  0
 18  2  1  0
 19 20  1  0
 20 10  1  0
 21 22  1  0
 22 19  1  0
 21 23  1  0
 14 24  2  0
  6 25  2  0
M  END
>  <MOL_ID>
molbank-2016-M884-s002

>  <DOI>
10.3390/M884

$$$$

File : molbank-2016-M884-s002-mod.mol

 25 27  0  0  0  0  0  0  0  0999 V2000
   -0.0187    1.5282    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7944   -0.4727   -1.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1947    0.0896   -1.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4357    1.2774   -0.5789 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3987    2.0339   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1931   -0.6226   -1.7140 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4576   -0.4457   -1.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8385    0.7105   -0.7199 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8402    1.8244   -0.5278 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4412   -1.5767   -1.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8460   -1.0075   -1.6853 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2111   -0.1516   -0.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1634    0.9138   -0.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8492   -2.1540   -1.8270 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8672   -0.1421   -2.9469 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6742   -0.5160    1.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4298   -0.5371   -0.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0957    4.0542   -1.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0205    2.8638   -1.6361 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3512    6.2839   -2.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2760    5.0935   -2.4824 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5196    7.2547   -3.2556 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4659    1.9669    0.2351 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6522    3.1123    0.4979 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  5  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 12 15  1  0
 16 12  1  0
  2 17  1  0
 18  2  1  0
 19 20  1  0
 20 10  1  0
 21 22  1  0
 22 19  1  0
 21 23  1  0
 14 24  2  0
  6 25  2  0
M  END
>  <MOL_ID>
molbank-2016-M884-s002-mod

>  <DOI>
10.3390/M884

$$$$

File : molbank-2016-M883-s002.mol

 23 26  0  0  0  0  0  0  0  0999 V2000
   -0.3116   -0.0107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5134   -0.0107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9983   -0.6781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7829   -0.4232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7829    0.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9983    0.6568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8268   -1.4851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4399   -2.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2245   -1.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3960   -0.9752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7241    0.7038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5491    0.7038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9616   -0.0107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5491   -0.7251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7241   -0.7251    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7866   -0.0107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1991   -0.7251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7866   -1.4396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9616   -1.4396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4481    0.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1991    0.5507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3621    1.7027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6111    2.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  2  2  0
  3  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  4  1  0
  1 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  1  1  0
 13 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
  5 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  20  21  22  23
M  SBL   1  1  23
M  SMT   1 CO2Me
M  SBV   1 23  -17.8509   22.0048
M  END
>  <MOL_ID>
molbank-2016-M883-s002

>  <DOI>
10.3390/M883

$$$$

File : molbank-2016-M883-s002-mod.mol

 23 26  0  0  0  0  0  0  0  0999 V2000
   -0.0179    1.4694    0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1315   -0.7874   -0.1109 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7567   -2.1019   -0.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6470   -2.1455    0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0915   -0.8090    0.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4489   -0.4556   -0.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3969   -1.4141   -0.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0382   -2.7688   -0.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7234   -3.1117   -0.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2543    2.1413    0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2854    3.5023    0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0598    4.2004    0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1535    3.4680    0.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1269    2.1323    0.0271 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0223    5.6029    0.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1791    6.2453    0.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3731    5.5279    0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3739    4.1666    0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4791   -3.3454    0.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9649   -4.4469    0.0773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8173   -3.2312    0.2622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5684   -4.4450    0.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  2  2  0
  3  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  4  1  0
  1 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  1  1  0
 13 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
  5 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  20  21  22  23
M  SBL   1  1  23
M  SMT   1 CO2Me
M  SBV   1 23  -17.8509   22.0048
M  END
>  <MOL_ID>
molbank-2016-M883-s002-mod

>  <DOI>
10.3390/M883

$$$$

File : molbank-2016-M882-s002.mol

 56 61  0  0  0  0  0  0  0  0999 V2000
   -8.6983   15.9911    9.1720 N      0
   -7.8996   18.2337    9.4748 N      0
   -8.1305   13.7292    7.8496 N      0
   -3.7773   15.9419    8.3916 C      0
   -5.9530   16.9121    8.9911 N      0
   -8.7428   17.2875    9.6569 C      0
  -10.0709   14.0230    9.2726 N      0
   -9.7899   15.2467    9.5617 C      0
   -4.7800   17.0199    8.2564 C      0
   -1.8809   13.9168    8.6331 C      0
   -6.3709   13.0855    6.2848 C      0
   -7.5545   12.7211    7.0872 C      0
   -6.2563   14.3889    5.8039 C      0
  -10.6032   16.1344   10.4069 C      0
   -9.9850   17.3733   10.4447 C      0
  -10.5135   18.4168   11.1909 C      0
  -12.2801   16.9192   11.8794 C      0
   -4.1680   14.6239    8.5722 C      0
  -11.7651   15.8915   11.1247 C      0
  -11.6708   18.1641   11.9025 C      0
   -6.7117   17.9568    8.8166 C      0
   -3.2216   13.6215    8.6780 C      0
   -8.2035   11.5180    7.1257 C      0
   -9.2182   13.3082    8.4463 C      0
   -4.1715   13.8730    4.7814 C      0
   -5.1536   14.7816    5.0719 C      0
   -5.3441   12.1917    6.0082 C      0
   -3.6296   18.5386    6.4848 C      0
   -2.4141   16.2168    8.3587 C      0
   -1.4817   15.2113    8.4787 C      0
   -4.6743   18.1375    7.4846 C      0
   -9.6011   11.6552    8.1267 S      0
   -6.0617   19.1394    7.7299 S      0
   -7.9176   10.2291    6.4188 C      0
   -4.2593   12.5881    5.2411 C      0
   -6.9186   15.0063    6.0250 H      0
  -12.0406   18.8727   12.4498 H      0
  -12.1810   15.0404   11.1005 H      0
  -13.0338   16.7708   12.4054 H      0
   -5.0886   14.4192    8.5916 H      0
   -8.0832   15.6372    8.7308 H      0
   -3.5547   12.7115    8.7788 H      0
   -5.0958   15.6891    4.7633 H      0
  -10.1011   19.2700   11.2121 H      0
   -3.1203   17.7536    6.1943 H      0
   -0.5735   15.4215    8.4631 H      0
   -7.5031   10.3648    5.5700 H      0
   -3.5998   11.9671    5.0539 H      0
   -1.2689   13.1916    8.7260 H      0
   -5.3769   11.3281    6.3743 H      0
   -4.0746   18.9116    5.7381 H      0
   -2.1461   17.1000    8.2770 H      0
   -2.9886   19.2181    6.8785 H      0
   -8.6889    9.6820    6.3983 H      0
   -7.2414    9.6334    6.9025 H      0
   -3.4237   14.1760    4.2496 H      0
  1  6  1
  1  8  1
  1 41  1
  2  6  1
  2 21  1
  3 12  1
  3 24  1
  4  9  1
  4 18  1
  4 29  1
  5  9  1
  5 21  1
  6 15  1
  7  8  1
  7 24  1
  8 14  1
  9 31  1
 10 22  1
 10 30  1
 10 49  1
 11 12  1
 11 13  1
 11 27  1
 12 23  1
 13 26  1
 13 36  1
 14 15  1
 14 19  1
 15 16  1
 16 20  1
 16 44  1
 17 19  1
 17 20  1
 17 39  1
 18 22  1
 18 40  1
 19 38  1
 20 37  1
 21 33  1
 22 42  1
 23 32  1
 23 34  1
 24 32  1
 25 26  1
 25 35  1
 25 56  1
 26 43  1
 27 35  1
 27 50  1
 28 31  1
 28 45  1
 28 51  1
 28 53  1
 29 30  1
 29 52  1
 30 46  1
 31 33  1
 34 47  1
 34 54  1
 34 55  1
 35 48  1
M  END
>  <MOL_ID>
molbank-2016-M882-s002

>  <DOI>
10.3390/M882

$$$$

File : molbank-2016-M882-s002-mod.mol

 56 61  0  0  0  0  0  0  0  0999 V2000
    0.6339    1.4528    0.6039 N      0
   -0.0011   -0.7099   -0.2869 N      0
    2.4503    5.7518    0.7634 N      0
   -3.9031   -3.4193   -1.1977 C      0
   -1.7812   -2.3464   -0.5873 N      0
    0.8209   -0.0177    0.7147 C      0
    2.0744    3.3596    1.0651 N      0
    1.9653    2.0766    0.3579 C      0
   -3.1499   -2.6376   -0.1195 C      0
   -5.3748   -5.8007   -2.0615 C      0
    1.8338    8.0967    1.0042 C      0
    1.9478    6.9196    0.0335 C      0
    1.3204    7.5955    2.3556 C      0
    2.9481    1.0561    0.9372 C      0
    2.2991   -0.2702    0.4468 C      0
    2.9633   -1.3969    1.2105 C      0
    5.1227   -0.0807    1.0410 C      0
   -3.1913   -4.7491   -1.4545 C      0
    4.3590    1.0806    0.3823 C      0
    4.4412   -1.4210    0.7844 C      0
   -1.1582   -1.3617    0.3410 C      0
   -3.9444   -5.5309   -2.5326 C      0
    0.5713    6.6741   -0.6136 C      0
    1.9877    4.4868    0.1271 C      0
    2.5819    9.4169    3.5104 C      0
    1.2064    8.7726    3.3263 C      0
    3.2093    8.7410    1.1883 C      0
   -4.8569   -1.4671    1.3360 C      0
   -5.3335   -3.6892   -0.7265 C      0
   -6.0866   -4.4710   -1.8047 C      0
   -3.8864   -1.3080    0.1639 C      0
    0.2343    4.9060   -0.2465 S      0
   -2.5232   -0.1615    0.6024 S      0
   -0.4920    7.5692    0.0259 C      0
    3.0953    9.9181    2.1591 C      0
    0.3405    7.1365    2.2244 H      0
    4.9607   -2.1974    1.3460 H      0
    4.3356    0.9443   -0.6989 H      0
    6.1352   -0.1139    0.6389 H      0
   -2.1722   -4.5568   -1.7902 H      0
   -0.0141    1.6803   -0.1352 H      0
   -3.4373   -6.4782   -2.7156 H      0
    0.5111    9.5093    2.9240 H      0
    2.8884   -1.2141    2.2824 H      0
   -4.3040   -1.7608    2.2282 H      0
   -6.1113   -3.8883   -2.7255 H      0
   -0.2017    8.6140   -0.0846 H      0
    2.4000   10.6548    1.7568 H      0
   -5.9114   -6.3577   -2.8296 H      0
    3.9047    8.0043    1.5907 H      0
   -5.3646   -0.5199    1.5184 H      0
   -5.3088   -4.2719    0.1944 H      0
   -5.5936   -2.2338    1.0962 H      0
   -1.4501    7.4042   -0.4669 H      0
   -0.5817    7.3272    1.0849 H      0
    2.5007   10.2555    4.2020 H      0
  1  6  1
  1  8  1
  1 41  1
  2  6  1
  2 21  1
  3 12  1
  3 24  1
  4  9  1
  4 18  1
  4 29  1
  5  9  1
  5 21  1
  6 15  1
  7  8  1
  7 24  1
  8 14  1
  9 31  1
 10 22  1
 10 30  1
 10 49  1
 11 12  1
 11 13  1
 11 27  1
 12 23  1
 13 26  1
 13 36  1
 14 15  1
 14 19  1
 15 16  1
 16 20  1
 16 44  1
 17 19  1
 17 20  1
 17 39  1
 18 22  1
 18 40  1
 19 38  1
 20 37  1
 21 33  1
 22 42  1
 23 32  1
 23 34  1
 24 32  1
 25 26  1
 25 35  1
 25 56  1
 26 43  1
 27 35  1
 27 50  1
 28 31  1
 28 45  1
 28 51  1
 28 53  1
 29 30  1
 29 52  1
 30 46  1
 31 33  1
 34 47  1
 34 54  1
 34 55  1
 35 48  1
M  END
>  <MOL_ID>
molbank-2016-M882-s002-mod

>  <DOI>
10.3390/M882

$$$$

File : molbank-2015-M881-s002.mol

423447  0  0  0  0  0  0  0  0999 V2000
   15.2876   -0.5038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8858    0.0603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6734   -0.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8628   -0.9758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2716    0.3884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0593    0.1523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6575    0.7163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4681    1.5164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4451    0.4804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0433    1.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8309    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0203    0.0083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4291    1.3725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.2168    1.1364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8150    1.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6256    2.5006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6026    1.4645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2008    2.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9884    1.7925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5866    2.3566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.1778    0.9924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4062    0.3363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1938    0.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3832   -0.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1708   -0.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3602   -1.7359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1478   -1.9719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3372   -2.7720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1249   -3.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3143   -3.8081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1019   -4.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8539    1.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4521    2.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2627    3.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8609    3.7728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6715    4.5729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2697    5.1370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0803    5.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6785    6.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4891    7.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0873    7.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6964    0.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2946    1.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1052    2.2245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7034    2.7886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5140    3.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1122    4.1528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9228    4.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5210    5.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3316    6.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9298    6.8812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6277   -1.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1937   -2.1845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9222   -1.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7422   -1.8180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1763   -1.2178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4478   -1.6050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8818   -1.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1179   -0.2171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3963   -0.8421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3909   -2.3746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4882   -2.3975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3425   -1.2520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1301   -1.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7283   -0.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5159   -1.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1141   -0.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9018   -0.8319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5000   -0.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3195   -2.2881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3106    0.5323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7563  -12.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5662  -13.0925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8195  -11.2743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5465  -12.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2026  -12.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8811  -12.0836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6442  -11.2933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7655  -11.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9556  -10.5917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1560  -11.7237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3657  -11.9605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1757  -12.7633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3854  -13.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7293  -12.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0509  -12.9694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2877  -13.7597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1125  -13.7787    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4153  -11.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6053  -12.1050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9752  -11.6313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3750  -11.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5650  -10.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0352   -9.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8459   -9.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2418   -9.1257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6758   -8.5254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7432   -7.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0648   -7.2338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6810   -7.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7483   -8.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0699   -8.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4060  -10.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2160   -9.6042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0155  -10.7362    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8058  -10.9730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9958  -11.7758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3956  -12.3418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5868  -10.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7769  -11.1174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1963  -10.6438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7965  -10.0778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6065   -9.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2067   -8.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9970   -8.9458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5972   -8.3798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4072   -7.5770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0074   -7.0110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6169   -7.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0167   -7.9062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5776   -9.4195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3875   -8.6167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1870   -9.7486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9773   -9.9855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7583   -9.3271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9484  -10.1299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3678   -9.6563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9681   -9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7780   -8.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3782   -7.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1685   -7.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1882   -6.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7491   -8.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5590   -7.6291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3586   -8.7611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1489   -8.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3389   -9.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1292  -10.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3192  -10.8404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1095  -11.0772    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2996  -11.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6993  -12.4460    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0898  -12.1168    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1765   -7.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8813   -6.9150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5394   -8.6688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1955   -8.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8739   -8.6381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6371   -9.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8123   -9.4473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0615   -5.3294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7222   -4.8354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4982   -6.6427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1590   -6.1487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3032   -5.0043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2487   -4.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5086   -3.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4541   -2.9935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1427  -10.6394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0909   13.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6776   13.7787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4015   12.3985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9159   13.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4001   13.7334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1850   13.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1859   12.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4424   11.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8556   10.9199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6791   12.3497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8541   12.3489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4409   13.0629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6159   13.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1317   12.3941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3468   12.6482    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3459   13.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1303   13.7290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3806   10.9174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9674   11.6314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6174   11.6331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2056   10.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6188   10.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2071    9.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3867    9.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2160    8.5950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9309    8.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1032    7.3765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8881    7.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5006    7.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3283    8.4818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5434    8.7360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7321    9.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1453    8.7727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9688   10.2025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1438   10.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7306   10.9157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0660   11.6306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6703    8.7701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2571    9.4842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9071    9.4859    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4953    8.7710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9085    8.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4968    7.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6718    7.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2600    6.6263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6733    5.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2615    5.1974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4983    5.9131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9100    6.6280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0218    7.3395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4350    6.6254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2585    8.0552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4335    8.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9600    6.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5468    7.3369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1968    7.3386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7850    6.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1983    5.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7865    5.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9615    5.1940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1997    4.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3115    5.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7247    4.4782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5483    5.9080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7233    5.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3100    6.6212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4850    6.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0718    7.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2468    7.3335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8335    8.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2453    8.7625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0085    8.0467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2580    3.7391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7066    3.1254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4865    5.1914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0023    4.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2174    4.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2165    5.6026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0009    5.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9484    1.8433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4580    1.1798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1095    3.2631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6191    2.5996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7681    1.7502    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0574    0.9776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8712    0.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1605    0.0692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8515   12.1717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6491    0.5285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8392    1.3314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1443   -0.8557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2494   -0.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0601    0.1155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.4560   -0.6083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8900   -1.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4683    0.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2783   -0.1819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8589    0.2918    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2586    0.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4487    1.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8484    2.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0377    2.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6418    2.7973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2078    3.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9535    3.0447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4776    1.5161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6676    2.3188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8681    1.1868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0778    0.9501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8878    0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0975   -0.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4414    0.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7630   -0.0588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9998   -0.8491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5710   -1.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9669   -2.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7917   -2.2966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2205   -1.5918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8246   -0.8681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2968    1.6083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1068    0.8056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6873    1.2792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0871    1.8452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2771    2.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0674    2.8848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3061    2.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4961    3.3063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6966    2.1743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9063    1.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7163    1.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9260    0.8979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3257    1.4639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5355    1.2271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3454    0.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5551    0.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9456   -0.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7359    0.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1253    2.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9352    1.7931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5158    2.2667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9156    2.8327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1345    3.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3246    4.2938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5250    3.1619    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7348    2.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5447    2.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7544    1.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1542    2.4515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5644    1.0826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9537    3.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7637    2.7806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3443    3.2542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7440    3.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9341    4.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3338    5.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5239    5.9918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9237    6.5578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1137    7.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9040    7.5974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5135    7.9266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8100    3.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6322    3.1834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3535    4.1494    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4572    3.9965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8531    4.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2872    5.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4586    4.9677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6103    1.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4224    1.2531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5181    2.3199    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3302    2.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0783    0.7679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3987    0.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9005   -0.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2208   -1.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0424   -2.0165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -25.0817   -9.7775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -25.0817  -10.6025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -25.8824   -8.5445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -25.7962   -9.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -26.5498   -9.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -27.1019   -9.0874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -26.6894   -8.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.9383   -9.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.9383   -8.5400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -24.3672   -9.3650    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -23.6527   -9.7775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -23.6527  -10.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.9383  -11.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.1846  -10.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.6326  -11.2925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -22.0451  -12.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.8520  -11.8355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -20.7949   -9.7775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.7949  -10.6025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -22.2238   -9.7775    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -21.5093   -9.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.5093   -8.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.7949   -8.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.0412   -8.4630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.4891   -7.8499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -19.9016   -7.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.6467   -6.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.1987   -5.7378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.0057   -5.9093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.2607   -6.6939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.7086   -7.3070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.6514   -9.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.6514   -8.5400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -20.0804   -9.3650    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -19.3659   -9.7775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.3659  -10.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.0804  -11.0150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5080   -9.7775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5080  -10.6025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -17.9370   -9.7775    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -17.2225   -9.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.2225   -8.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5080   -8.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7936   -8.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0791   -8.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0791   -7.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3646   -6.8900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7936   -6.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5080   -7.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3646   -9.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3646   -8.5400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7936   -9.3650    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0791   -9.7775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2212   -9.7775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2212  -10.6025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6501   -9.7775    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9357   -9.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9357   -8.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2212   -8.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5067   -8.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2212   -7.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0778   -9.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0778   -8.5400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5067   -9.3650    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7923   -9.7775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7923  -10.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0778  -11.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0778  -11.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3633  -12.2525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3633  -13.0775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0778  -13.4900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6488  -13.4900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4381   -8.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6535   -8.3800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3633   -9.7775    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6096   -9.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0576  -10.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4701  -10.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2771  -10.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0860   -6.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3293   -6.3197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9366   -7.7964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1799   -7.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7489   -6.1571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6123   -5.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2486   -4.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1120   -4.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -27.0238   -7.6218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  5  1  0
  3  4  2  0
  5  6  1  0
  6  7  1  0
  7  9  1  0
  7  8  2  0
  9 10  1  0
 10 11  1  0
 11 13  1  0
 11 12  2  0
 13 14  1  0
 14 15  1  0
 15 17  1  0
 15 16  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 22 14  1  0
 23 22  1  0
 24 23  1  0
 25 24  1  0
 26 25  1  0
 27 26  1  0
 28 27  1  0
 29 28  1  0
 30 29  1  0
 31 30  1  0
 32 10  1  0
 33 32  1  0
 34 33  1  0
 35 34  1  0
 36 35  1  0
 37 36  1  0
 38 37  1  0
 39 38  1  0
 40 39  1  0
 41 40  1  0
 42  2  1  0
 43 42  1  0
 44 43  1  0
 45 44  1  0
 46 45  1  0
 47 46  1  0
 48 47  1  0
 49 48  1  0
 50 49  1  0
 51 50  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 52  1  0
 57 58  1  0
 58 59  1  0
 52 60  1  0
 53 61  1  0
 54 62  1  0
 55 63  1  0
 64 63  1  0
 65 64  1  0
 66 65  1  0
 67 66  1  0
 68 67  1  0
 69 68  1  0
 64 70  2  0
 69 71  2  0
 69  1  1  0
 72 73  2  0
 74 75  1  0
 75 72  1  6
 75 76  1  0
 76 77  1  0
 77 78  1  0
 74 78  1  0
 79 80  2  0
 81 82  1  0
 79 82  1  0
 82 83  1  6
 83 84  1  0
 84 85  2  0
 85 86  1  0
 86 87  1  0
 87 88  2  0
 84 88  1  0
 72 81  1  0
 89 90  2  0
 91 92  1  0
 89 92  1  0
 92 93  1  1
 93 94  1  0
 94 95  2  0
 95 96  1  0
 96 97  1  0
 97 98  2  0
 98 99  1  0
 99100  2  0
100101  1  0
101102  2  0
 94102  1  0
 97102  1  0
 79 91  1  0
103104  2  0
105106  1  0
103106  1  0
106107  1  6
107108  1  0
 89105  1  0
109110  2  0
111112  1  0
109112  1  0
112113  1  1
113114  1  0
114115  2  0
115116  1  0
116117  2  0
117118  1  0
117119  1  0
119120  2  0
114120  1  0
103111  1  0
121122  2  0
123124  1  0
121124  1  0
109123  1  0
125126  2  0
127128  1  0
125128  1  0
128129  1  1
129130  1  0
130131  1  0
130132  1  0
121127  1  0
133134  2  0
135136  1  0
133136  1  0
136137  1  6
137138  1  0
138139  1  0
139140  1  0
140141  1  0
141142  2  0
141143  1  0
125135  1  0
144145  2  0
146147  1  0
147144  1  6
147148  1  0
148149  1  0
149150  1  0
146150  1  0
133146  1  0
151152  2  0
153154  1  0
151154  1  0
144153  1  0
156157  1  0
157158  1  0
151155  1  0
 78159  2  0
156155  1  0
158 62  1  0
160161  2  0
162163  1  0
163160  1  6
163164  1  0
164165  1  0
165166  1  0
162166  1  0
167168  2  0
169170  1  0
167170  1  0
170171  1  6
171172  1  0
172173  2  0
173174  1  0
174175  1  0
175176  2  0
172176  1  0
160169  1  0
177178  2  0
179180  1  0
177180  1  0
180181  1  1
181182  1  0
182183  2  0
183184  1  0
184185  1  0
185186  2  0
186187  1  0
187188  2  0
188189  1  0
189190  2  0
182190  1  0
185190  1  0
167179  1  0
191192  2  0
193194  1  0
191194  1  0
194195  1  6
195196  1  0
177193  1  0
197198  2  0
199200  1  0
197200  1  0
200201  1  1
201202  1  0
202203  2  0
203204  1  0
204205  2  0
205206  1  0
205207  1  0
207208  2  0
202208  1  0
191199  1  0
209210  2  0
211212  1  0
209212  1  0
197211  1  0
213214  2  0
215216  1  0
213216  1  0
216217  1  1
217218  1  0
218219  1  0
218220  1  0
209215  1  0
221222  2  0
223224  1  0
221224  1  0
224225  1  6
225226  1  0
226227  1  0
227228  1  0
228229  1  0
229230  2  0
229231  1  0
213223  1  0
232233  2  0
234235  1  0
235232  1  6
235236  1  0
236237  1  0
237238  1  0
234238  1  0
221234  1  0
239240  2  0
241242  1  0
239242  1  0
232241  1  0
244245  1  0
245246  1  0
239243  1  0
166247  2  0
244243  1  0
248249  2  0
250251  1  0
251248  1  6
251252  1  0
252253  1  0
253254  1  0
250254  1  0
255256  2  0
257258  1  0
255258  1  0
258259  1  6
259260  1  0
260261  2  0
261262  1  0
262263  1  0
263264  2  0
260264  1  0
248257  1  0
265266  2  0
267268  1  0
265268  1  0
268269  1  1
269270  1  0
270271  2  0
271272  1  0
272273  1  0
273274  2  0
274275  1  0
275276  2  0
276277  1  0
277278  2  0
270278  1  0
273278  1  0
255267  1  0
279280  2  0
281282  1  0
279282  1  0
282283  1  6
283284  1  0
265281  1  0
285286  2  0
287288  1  0
285288  1  0
288289  1  1
289290  1  0
290291  2  0
291292  1  0
292293  2  0
293294  1  0
293295  1  0
295296  2  0
290296  1  0
279287  1  0
297298  2  0
299300  1  0
297300  1  0
285299  1  0
301302  2  0
303304  1  0
301304  1  0
304305  1  1
305306  1  0
306307  1  0
306308  1  0
297303  1  0
309310  2  0
311312  1  0
309312  1  0
312313  1  6
313314  1  0
314315  1  0
315316  1  0
316317  1  0
317318  2  0
317319  1  0
301311  1  0
320321  2  0
322323  1  0
323320  1  6
323324  1  0
324325  1  0
325326  1  0
322326  1  0
309322  1  0
327328  2  0
329330  1  0
327330  1  0
320329  1  0
332333  1  0
333334  1  0
327331  1  0
254335  2  0
332331  1  0
 59246  1  0
336337  2  0
338339  1  0
339336  1  6
339340  1  0
340341  1  0
341342  1  0
338342  1  0
343344  2  0
345346  1  0
343346  1  0
346347  1  6
347348  1  0
348349  2  0
349350  1  0
350351  1  0
351352  2  0
348352  1  0
336345  1  0
353354  2  0
355356  1  0
353356  1  0
356357  1  1
357358  1  0
358359  2  0
359360  1  0
360361  1  0
361362  2  0
362363  1  0
363364  2  0
364365  1  0
365366  2  0
358366  1  0
361366  1  0
343355  1  0
367368  2  0
369370  1  0
367370  1  0
370371  1  6
371372  1  0
353369  1  0
373374  2  0
375376  1  0
373376  1  0
376377  1  1
377378  1  0
378379  2  0
379380  1  0
380381  2  0
381382  1  0
381383  1  0
383384  2  0
378384  1  0
367375  1  0
385386  2  0
387388  1  0
385388  1  0
373387  1  0
389390  2  0
391392  1  0
389392  1  0
392393  1  1
393394  1  0
394395  1  0
394396  1  0
385391  1  0
397398  2  0
399400  1  0
397400  1  0
400401  1  6
401402  1  0
402403  1  0
403404  1  0
404405  1  0
405406  2  0
405407  1  0
389399  1  0
408409  2  0
410411  1  0
411408  1  6
411412  1  0
412413  1  0
413414  1  0
410414  1  0
397410  1  0
415416  2  0
417418  1  0
415418  1  0
408417  1  0
420421  1  0
415419  1  0
342423  2  0
420419  1  0
 60334  1  0
 61422  1  0
421422  1  0
M  END
>  <MOL_ID>
molbank-2015-M881-s002

>  <DOI>
10.3390/M881

$$$$

File : molbank-2015-M881-s002-mod.mol

423447  0  0  0  0  0  0  0  0999 V2000
   -6.4221    1.1322   14.2149 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1441   -0.1153   14.4767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6300   -0.1245   15.9032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4929    0.8608   16.5969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2169   -1.2278   16.4081 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5897   -1.2763   17.8240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1089   -2.6506   18.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0764   -3.5315   17.3269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6093   -2.9009   19.3861 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0190   -4.2604   19.7466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8422   -4.4618   21.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5376   -3.5247   21.9367 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0225   -5.6832   21.7700 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9591   -5.8578   23.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3307   -5.6556   23.8138 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2689   -5.3916   23.0919 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5148   -5.7681   25.1442 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8482   -5.5715   25.7183 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7830   -5.7512   27.2131 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8985   -5.6162   27.9574 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7267   -6.0172   27.7464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4679   -7.2704   23.5462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0512   -7.4553   22.9989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6067   -8.9036   23.2131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2418   -9.1206   22.5567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7408  -10.5305   22.8758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4367  -10.7917   22.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0010  -12.2417   22.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6359  -12.4688   21.6873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1438  -13.8806   22.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7270  -14.0654   21.4651 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4892   -4.4653   19.3758 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6480   -4.3842   17.8562 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1182   -4.5890   17.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2770   -4.5079   15.9659 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7472   -4.7128   15.5951 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9060   -4.6317   14.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3762   -4.8365   13.7048 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5350   -4.7554   12.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.0052   -4.9602   11.8144 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.1640   -4.8792   10.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3411   -0.2202   13.5296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8420   -0.3364   12.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0390   -0.4413   11.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5399   -0.5575    9.6991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7369   -0.6624    8.7519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2379   -0.7785    7.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4348   -0.8835    6.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9358   -0.9996    4.9215 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1328   -1.1046    3.9743 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6337   -1.2207    2.5327 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4745    4.6370    8.5416 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6828    4.0435    9.9383 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2016    5.0515   10.9864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7352    5.3974   10.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6068    5.9151    9.3892 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9975    4.9988    8.3646 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7918    5.6477    6.9943 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4001    5.9002    6.7909 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2746    5.8123    8.3980 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9334    2.8329   10.0599 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3239    4.4798   12.2903 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9156    4.1906   10.8496 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3131    4.2681   11.3980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054    3.0539   11.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4633    3.3617   12.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3124    2.0951   12.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5686    2.4021   13.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3451    1.1302   13.4046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7007    5.3151   11.8719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0008    0.1047   12.8562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7424   -4.4891   46.3817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5135   -3.6159   46.7192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3070   -5.6230   48.4676 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6944   -5.7880   47.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5444   -6.8605   46.4274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1315   -7.6476   47.6219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1147   -6.6558   48.7641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4884   -3.2609   43.1751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1371   -4.3677   42.8252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9285   -4.2977   45.3246 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9752   -3.0350   44.5833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0789   -2.0049   45.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6364   -1.6875   46.6373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9723   -1.7809   47.8051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8451   -1.4006   48.7886 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0130   -1.0877   48.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8792   -1.2569   46.9000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4374   -1.1593   40.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4514   -0.1532   41.0520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4435   -2.2329   42.3046 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9704   -2.4526   40.9356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1303   -2.9451   40.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5830   -4.2974   40.5551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1893   -5.4899   40.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8120   -6.4948   40.7697 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6427   -5.9599   41.7287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4881   -6.5173   42.6822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2082   -5.6960   43.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0992   -4.3157   43.4270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2750   -3.7468   42.4971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5314   -4.5601   41.6402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5156    0.1060   37.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9669   -0.8697   36.5102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9452   -1.1207   39.1207 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4271    0.1365   38.5755 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0332    0.3118   38.9971 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8279   -0.7151   38.4002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1485    2.0660   34.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5855    2.6934   35.0388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0931    1.1632   36.3500 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1791    1.1336   34.8878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5757    1.5793   34.4500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5956    0.5789   34.9297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1863    0.7361   36.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1212   -0.1798   36.6121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4675   -1.2578   35.8104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3873   -2.1599   36.2430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8738   -1.4130   34.5663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9433   -0.4915   34.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8707    3.0786   30.8978 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0515    2.3696   30.3527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0426    2.2026   32.9684 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9592    3.1090   32.4019 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9454    4.2047   28.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8734    4.4834   28.8360 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7020    3.8393   30.1583 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6160    3.8097   28.6961 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5391    4.7909   28.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8297    4.3201   28.7242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8890    5.3638   28.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1813    2.9869   28.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1853    5.1923   24.8126 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1532    4.9662   24.2173 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1032    4.2482   26.7688 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3956    4.6321   26.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3033    3.4030   26.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6099    2.9025   27.5286 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5176    1.6734   27.4485 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8112    1.1942   28.8014 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6138    0.0925   28.9813 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1135   -0.5255   27.9482 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8893   -0.3572   30.2509 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7771    5.6188   21.8500 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6921    4.4400   22.1224 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1443    5.9445   24.2372 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0344    6.6273   22.9399 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3767    7.3448   22.6846 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3666    6.5613   23.5867 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4746    6.2242   24.8075 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2803    5.7558   18.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3986    6.9616   18.1343 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6414    6.0268   20.5727 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3912    5.0464   19.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0496    5.0502   17.0634 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9418    5.7399   15.7754 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6806    4.7159   14.6689 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5680    5.4362   13.3237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7388   -6.7753   49.7970 O   0  0  0  0  0  0  0  0  0  0  0  0
  -33.8251    2.5768   -0.7331 C   0  0  0  0  0  0  0  0  0  0  0  0
  -33.9591    2.2448   -1.8919 O   0  0  0  0  0  0  0  0  0  0  0  0
  -36.2075    2.1254   -0.4571 N   0  0  0  0  0  0  0  0  0  0  0  0
  -34.9408    2.3411    0.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
  -34.6867    1.0408    1.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
  -36.1221    0.4939    1.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
  -36.8940    1.0976    0.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
  -30.2793    3.4470   -0.5495 C   0  0  0  0  0  0  0  0  0  0  0  0
  -30.2514    3.3125    0.6555 O   0  0  0  0  0  0  0  0  0  0  0  0
  -32.6783    3.1565   -0.3265 N   0  0  0  0  0  0  0  0  0  0  0  0
  -31.5937    3.3857   -1.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
  -31.8308    4.7080   -2.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
  -33.0825    4.6037   -2.8492 C   0  0  0  0  0  0  0  0  0  0  0  0
  -34.1424    5.4324   -2.7918 C   0  0  0  0  0  0  0  0  0  0  0  0
  -35.0499    4.9789   -3.7108 N   0  0  0  0  0  0  0  0  0  0  0  0
  -34.5124    3.8881   -4.2982 C   0  0  0  0  0  0  0  0  0  0  0  0
  -33.3337    3.6726   -3.7814 N   0  0  0  0  0  0  0  0  0  0  0  0
  -26.8705    4.5194   -1.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
  -27.2019    4.9987   -2.3831 O   0  0  0  0  0  0  0  0  0  0  0  0
  -29.1349    3.6512   -1.2315 N   0  0  0  0  0  0  0  0  0  0  0  0
  -27.8573    3.7108   -0.5172 C   0  0  0  0  0  0  0  0  0  0  0  0
  -27.3156    2.2933   -0.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
  -28.2422    1.5218    0.5823 C   0  0  0  0  0  0  0  0  0  0  0  0
  -28.1185    1.3697    1.9103 C   0  0  0  0  0  0  0  0  0  0  0  0
  -29.1473    0.6058    2.3903 N   0  0  0  0  0  0  0  0  0  0  0  0
  -29.9793    0.2384    1.3566 C   0  0  0  0  0  0  0  0  0  0  0  0
  -31.1444   -0.5181    1.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
  -31.7636   -0.7121    0.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
  -31.2364   -0.1599   -1.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
  -30.0924    0.5864   -1.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
  -29.4521    0.8009    0.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
  -23.2581    5.0778   -1.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
  -23.0777    4.2087   -0.4485 O   0  0  0  0  0  0  0  0  0  0  0  0
  -25.6198    4.7099   -0.8549 N   0  0  0  0  0  0  0  0  0  0  0  0
  -24.6605    5.4960   -1.6348 C   0  0  0  0  0  0  0  0  0  0  0  0
  -24.8455    6.9823   -1.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
  -24.5112    7.2267    0.0454 O   0  0  0  0  0  0  0  0  0  0  0  0
  -19.8905    6.3978   -1.8040 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.3105    7.4433   -2.2530 O   0  0  0  0  0  0  0  0  0  0  0  0
  -22.2044    5.6696   -1.8717 N   0  0  0  0  0  0  0  0  0  0  0  0
  -20.8411    5.2630   -1.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.4424    4.0443   -2.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.3153    2.8735   -1.9848 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.5034    2.6571   -2.6582 C   0  0  0  0  0  0  0  0  0  0  0  0
  -23.3056    1.5848   -2.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.9180    0.7244   -1.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
  -23.7052   -0.3314   -0.9668 O   0  0  0  0  0  0  0  0  0  0  0  0
  -21.7253    0.9434   -0.6282 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.9241    2.0142   -0.9747 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2472    6.9360   -1.4718 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0401    5.8258   -1.0299 O   0  0  0  0  0  0  0  0  0  0  0  0
  -18.5737    6.2510   -1.5574 N   0  0  0  0  0  0  0  0  0  0  0  0
  -17.6496    7.3542   -1.8316 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9709    8.5551   -1.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3597    9.6624   -1.4573 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2232    7.7958   -1.6412 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8479    7.3543   -1.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3338    6.5875   -2.6167 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9268    6.0587   -2.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9821    5.0625   -1.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3816    5.3598   -3.5780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4903    9.1954   -0.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1667    8.0279   -0.1812 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7545    8.3984   -0.5929 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9491    9.5731   -0.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3567   10.0845    1.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8182   10.5359    1.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2258   11.0473    2.4832 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6252   11.4795    2.4512 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2161   11.9802    3.5871 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4612   12.3647    3.5587 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4937   12.0754    4.7529 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7766    9.2953    1.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6688    9.0413    1.9361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5453   10.1551   -0.2846 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0958    9.9369   -0.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4157   11.3192   -0.2623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5525   12.2933    0.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7934   11.5968   -0.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7022    8.1609    2.8680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9733    8.4928    1.9572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4996    9.0039    1.4724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1893    8.3803    2.7612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1822    7.5958    3.9756 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7365    7.3826    4.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4124    6.7312    5.4254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0974    6.5085    5.5338 C   0  0  0  0  0  0  0  0  0  0  0  0
  -37.9752    0.7107   -0.3192 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.1140   34.3065   11.8944 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8694   33.9867   12.7877 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.9861   36.5730   12.1356 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.8969   35.7636   11.5766 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6102   36.2743   12.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1654   36.8503   13.5855 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6047   37.1901   13.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4778   31.1476   11.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5376   31.7090   10.5323 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4687   33.3589   11.1859 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.6797   31.9425   11.4948 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9225   31.4394   10.7578 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1421   32.1489   11.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2475   31.5602   11.7822 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1023   32.5655   12.1461 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.4891   33.7342   11.8606 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3192   33.4772   11.3426 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.6898   27.6146   10.5438 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8445   27.2772   10.6979 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4478   29.8129   11.2380 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.2794   29.0402   10.8090 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2170   29.0687   11.9096 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7179   30.4792   12.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1607   31.3745   12.9865 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4711   32.5488   12.8532 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5441   32.4349   11.8414 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6047   33.3066   11.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7998   32.8878   10.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9161   31.6031    9.7517 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8319   30.7302   10.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6620   31.1355   11.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9787   24.4235   10.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9009   24.8902   10.3434 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7736   26.7145   10.1353 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.1725   25.3286    9.8774 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7105   25.2100    8.4500 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6591   25.4799    7.5207 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1503   20.9653    9.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1637   20.8232    8.5431 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1089   23.0955    9.8516 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9484   22.2157   10.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7907   21.8414   11.4858 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4670   23.0769   12.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1493   23.4490   12.4779 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8499   24.5814   13.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8727   25.3451   13.7537 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5807   26.4592   14.4751 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1940   24.9693   13.5599 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4879   23.8332   12.8310 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2070   17.8845    8.5567 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2833   18.2216    9.2667 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2046   20.0051    9.1870 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4008   18.7896    8.3930 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8864   14.9233    6.8685 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6916   15.0102    5.9657 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1659   16.7005    7.9142 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0054   15.8206    8.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1819   14.9661    9.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1777   15.8689   10.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8038   16.5260   10.7123 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4782   15.0315   11.8102 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0307   11.8948    6.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6395   11.7425    7.1416 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8851   14.0242    6.7941 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7693   13.1519    5.6228 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0007   13.8803    4.5185 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8109   15.0886    4.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0423   15.8169    2.9405 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8182   16.9739    2.4869 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3248   17.7855    1.4929 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0151   18.8148    1.0894 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1034   17.5113    0.9245 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6835    9.9431    5.7479 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2909   11.0858    5.8539 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8049   10.9398    5.0800 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1007    9.6705    5.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1013    8.8935    3.9808 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2979    9.5176    3.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2174   10.9976    3.6658 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7618    7.8758    6.6771 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3470    6.8267    6.5105 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8523    8.9172    6.0181 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4745    9.1822    6.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4739    7.8733    7.0746 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7810    6.6033    7.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3421    6.8801    7.7457 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6185    5.5538    7.9867 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3118   37.9137   13.9360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7535    4.2791   -5.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7723    3.9028   -5.7245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5945    5.9681   -6.9391 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1070    5.5713   -5.6129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5204    6.7165   -4.6622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6135    7.9153   -5.6345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8813    7.2806   -6.9813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4390    1.9763   -2.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7087    2.7311   -1.7565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1995    3.5416   -4.2021 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8280    2.2854   -3.7859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3581    1.1525   -4.7006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8529    1.4006   -6.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0914    1.4599   -7.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9374    1.7012   -8.2602 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1872    1.7810   -7.7550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1296    1.5953   -6.4646 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6199   -0.9246   -0.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9692   -1.6599   -1.0452 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9027    0.8612   -1.7648 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5246    0.5608   -0.3817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4694    1.2905    0.5753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2849    2.7787    0.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4942    3.5644    1.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5837    4.8605    0.7444 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4564    4.9426   -0.3175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9018    5.9938   -1.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8017    5.7511   -2.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2697    4.4665   -2.3655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8457    3.4191   -1.5969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9294    3.6412   -0.5675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6323   -3.1428    2.7594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7064   -2.2151    3.5372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3169   -1.4360    1.0634 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4095   -2.8800    1.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1095   -3.5516    0.8455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0339   -3.1058    1.6740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4653   -6.0430    4.9784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9219   -6.7203    4.1317 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7492   -4.4086    3.2072 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9657   -4.6640    4.6334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4603   -4.5706    4.9470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9496   -3.1764    4.6508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3947   -2.8563    3.3815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8433   -1.5788    3.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8473   -0.6168    4.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2886    0.6405    3.8399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4006   -0.9407    5.3799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9579   -2.2210    5.6503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2402   -8.0612    8.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9072   -7.2903    8.7233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6214   -6.5235    6.2278 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0439   -7.8198    6.5916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0823   -8.5806   10.9421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7007   -7.4973   10.5526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6746   -9.1336    8.6546 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9586   -9.4326   10.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6747  -10.9107   10.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6991  -11.7729    9.5945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4917  -11.6286    8.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5182  -13.2380    9.9964 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0907   -8.9727   13.7754 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1312  -10.1749   13.6202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7227   -9.0225   12.1635 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0469   -8.1553   13.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8933   -7.5174   14.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9827   -6.7284   13.3546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9229   -6.0906   14.3793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9660   -5.3351   13.6812 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9317   -4.6712   14.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8598   -3.9991   13.7789 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9186   -4.7163   15.7741 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2450   -6.1536   13.6060 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2269   -6.7274   12.5377 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9791   -8.3679   14.5887 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0311   -6.9280   14.8810 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2178   -6.6978   15.8403 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1144   -7.9387   15.5880 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0557   -9.0415   15.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0375   -2.6416   12.7633 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3172   -2.3131   13.8968 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4564   -4.8233   13.6530 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8145   -4.0950   12.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9260   -1.7068   11.7988 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2507   -0.3088   12.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9126    0.5593   10.8790 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3431    2.0025   11.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2943    7.8704   -7.9573 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  5  1  0
  3  4  2  0
  5  6  1  0
  6  7  1  0
  7  9  1  0
  7  8  2  0
  9 10  1  0
 10 11  1  0
 11 13  1  0
 11 12  2  0
 13 14  1  0
 14 15  1  0
 15 17  1  0
 15 16  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 22 14  1  0
 23 22  1  0
 24 23  1  0
 25 24  1  0
 26 25  1  0
 27 26  1  0
 28 27  1  0
 29 28  1  0
 30 29  1  0
 31 30  1  0
 32 10  1  0
 33 32  1  0
 34 33  1  0
 35 34  1  0
 36 35  1  0
 37 36  1  0
 38 37  1  0
 39 38  1  0
 40 39  1  0
 41 40  1  0
 42  2  1  0
 43 42  1  0
 44 43  1  0
 45 44  1  0
 46 45  1  0
 47 46  1  0
 48 47  1  0
 49 48  1  0
 50 49  1  0
 51 50  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 52  1  0
 57 58  1  0
 58 59  1  0
 52 60  1  0
 53 61  1  0
 54 62  1  0
 55 63  1  0
 64 63  1  0
 65 64  1  0
 66 65  1  0
 67 66  1  0
 68 67  1  0
 69 68  1  0
 64 70  2  0
 69 71  2  0
 69  1  1  0
 72 73  2  0
 74 75  1  0
 75 72  1  0
 75 76  1  0
 76 77  1  0
 77 78  1  0
 74 78  1  0
 79 80  2  0
 81 82  1  0
 79 82  1  0
 82 83  1  0
 83 84  1  0
 84 85  2  0
 85 86  1  0
 86 87  1  0
 87 88  2  0
 84 88  1  0
 72 81  1  0
 89 90  2  0
 91 92  1  0
 89 92  1  0
 92 93  1  0
 93 94  1  0
 94 95  2  0
 95 96  1  0
 96 97  1  0
 97 98  2  0
 98 99  1  0
 99100  2  0
100101  1  0
101102  2  0
 94102  1  0
 97102  1  0
 79 91  1  0
103104  2  0
105106  1  0
103106  1  0
106107  1  0
107108  1  0
 89105  1  0
109110  2  0
111112  1  0
109112  1  0
112113  1  0
113114  1  0
114115  2  0
115116  1  0
116117  2  0
117118  1  0
117119  1  0
119120  2  0
114120  1  0
103111  1  0
121122  2  0
123124  1  0
121124  1  0
109123  1  0
125126  2  0
127128  1  0
125128  1  0
128129  1  0
129130  1  0
130131  1  0
130132  1  0
121127  1  0
133134  2  0
135136  1  0
133136  1  0
136137  1  0
137138  1  0
138139  1  0
139140  1  0
140141  1  0
141142  2  0
141143  1  0
125135  1  0
144145  2  0
146147  1  0
147144  1  0
147148  1  0
148149  1  0
149150  1  0
146150  1  0
133146  1  0
151152  2  0
153154  1  0
151154  1  0
144153  1  0
156157  1  0
157158  1  0
151155  1  0
 78159  2  0
156155  1  0
158 62  1  0
160161  2  0
162163  1  0
163160  1  0
163164  1  0
164165  1  0
165166  1  0
162166  1  0
167168  2  0
169170  1  0
167170  1  0
170171  1  0
171172  1  0
172173  2  0
173174  1  0
174175  1  0
175176  2  0
172176  1  0
160169  1  0
177178  2  0
179180  1  0
177180  1  0
180181  1  0
181182  1  0
182183  2  0
183184  1  0
184185  1  0
185186  2  0
186187  1  0
187188  2  0
188189  1  0
189190  2  0
182190  1  0
185190  1  0
167179  1  0
191192  2  0
193194  1  0
191194  1  0
194195  1  0
195196  1  0
177193  1  0
197198  2  0
199200  1  0
197200  1  0
200201  1  0
201202  1  0
202203  2  0
203204  1  0
204205  2  0
205206  1  0
205207  1  0
207208  2  0
202208  1  0
191199  1  0
209210  2  0
211212  1  0
209212  1  0
197211  1  0
213214  2  0
215216  1  0
213216  1  0
216217  1  0
217218  1  0
218219  1  0
218220  1  0
209215  1  0
221222  2  0
223224  1  0
221224  1  0
224225  1  0
225226  1  0
226227  1  0
227228  1  0
228229  1  0
229230  2  0
229231  1  0
213223  1  0
232233  2  0
234235  1  0
235232  1  0
235236  1  0
236237  1  0
237238  1  0
234238  1  0
221234  1  0
239240  2  0
241242  1  0
239242  1  0
232241  1  0
244245  1  0
245246  1  0
239243  1  0
166247  2  0
244243  1  0
248249  2  0
250251  1  0
251248  1  0
251252  1  0
252253  1  0
253254  1  0
250254  1  0
255256  2  0
257258  1  0
255258  1  0
258259  1  0
259260  1  0
260261  2  0
261262  1  0
262263  1  0
263264  2  0
260264  1  0
248257  1  0
265266  2  0
267268  1  0
265268  1  0
268269  1  0
269270  1  0
270271  2  0
271272  1  0
272273  1  0
273274  2  0
274275  1  0
275276  2  0
276277  1  0
277278  2  0
270278  1  0
273278  1  0
255267  1  0
279280  2  0
281282  1  0
279282  1  0
282283  1  0
283284  1  0
265281  1  0
285286  2  0
287288  1  0
285288  1  0
288289  1  0
289290  1  0
290291  2  0
291292  1  0
292293  2  0
293294  1  0
293295  1  0
295296  2  0
290296  1  0
279287  1  0
297298  2  0
299300  1  0
297300  1  0
285299  1  0
301302  2  0
303304  1  0
301304  1  0
304305  1  0
305306  1  0
306307  1  0
306308  1  0
297303  1  0
309310  2  0
311312  1  0
309312  1  0
312313  1  0
313314  1  0
314315  1  0
315316  1  0
316317  1  0
317318  2  0
317319  1  0
301311  1  0
320321  2  0
322323  1  0
323320  1  0
323324  1  0
324325  1  0
325326  1  0
322326  1  0
309322  1  0
327328  2  0
329330  1  0
327330  1  0
320329  1  0
332333  1  0
333334  1  0
327331  1  0
254335  2  0
332331  1  0
 59246  1  0
336337  2  0
338339  1  0
339336  1  0
339340  1  0
340341  1  0
341342  1  0
338342  1  0
343344  2  0
345346  1  0
343346  1  0
346347  1  0
347348  1  0
348349  2  0
349350  1  0
350351  1  0
351352  2  0
348352  1  0
336345  1  0
353354  2  0
355356  1  0
353356  1  0
356357  1  0
357358  1  0
358359  2  0
359360  1  0
360361  1  0
361362  2  0
362363  1  0
363364  2  0
364365  1  0
365366  2  0
358366  1  0
361366  1  0
343355  1  0
367368  2  0
369370  1  0
367370  1  0
370371  1  0
371372  1  0
353369  1  0
373374  2  0
375376  1  0
373376  1  0
376377  1  0
377378  1  0
378379  2  0
379380  1  0
380381  2  0
381382  1  0
381383  1  0
383384  2  0
378384  1  0
367375  1  0
385386  2  0
387388  1  0
385388  1  0
373387  1  0
389390  2  0
391392  1  0
389392  1  0
392393  1  0
393394  1  0
394395  1  0
394396  1  0
385391  1  0
397398  2  0
399400  1  0
397400  1  0
400401  1  0
401402  1  0
402403  1  0
403404  1  0
404405  1  0
405406  2  0
405407  1  0
389399  1  0
408409  2  0
410411  1  0
411408  1  0
411412  1  0
412413  1  0
413414  1  0
410414  1  0
397410  1  0
415416  2  0
417418  1  0
415418  1  0
408417  1  0
420421  1  0
415419  1  0
342423  2  0
420419  1  0
 60334  1  0
 61422  1  0
421422  1  0
M  END
>  <MOL_ID>
molbank-2015-M881-s002-mod

>  <DOI>
10.3390/M881

$$$$

File : molbank-2015-M880-s001.mol

 34 39  0  0  0  0  0  0  0  0999 V2000
   -3.4946   -0.9166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4946   -1.7416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7801   -2.1541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0656   -1.7416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0656   -0.9166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7801   -0.5041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3512   -2.1541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6367   -1.7416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6367   -0.9166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3512   -0.5041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0778   -0.5041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0778    0.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6367    0.7334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3512    0.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8624   -0.7591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3473   -0.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8624    0.5758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3676   -2.8686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1926   -2.8686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2090   -2.1541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0656   -0.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0778    1.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0778   -1.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2749    1.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0718    1.5038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0943    2.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448    2.6233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8256    1.9822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    1.9822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7863    1.0913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7826    2.7825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5207    2.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2090    2.8686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5704    1.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 11 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
  3 18  1  1
  3 19  1  6
  2 20  2  0
  5 21  1  1
 10 21  1  1
 12 22  1  1
 11 23  1  6
 17 24  1  6
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 24  1  0
 28 29  1  6
 26 31  1  1
 31 32  2  0
 32 33  1  0
 32 34  1  0
 25 30  1  1
M  END
>  <MOL_ID>
molbank-2015-M880-s001

>  <DOI>
10.3390/M880

$$$$

File : molbank-2015-M880-s001-mod.mol

 34 39  0  0  0  0  0  0  0  0999 V2000
    0.6704    0.1522   -1.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9715   -1.2729   -1.5459 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6260   -1.4852   -2.8961 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8970   -0.6412   -2.9963 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7085    0.7716   -2.4688 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0077    0.8948   -1.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4650   -0.6770   -4.3937 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9518    0.3393   -5.3735 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9070    1.7645   -4.9143 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7001    1.9644   -3.4128 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9367    2.6353   -5.6683 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1728    4.1127   -5.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9968    4.3794   -3.8265 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7666    3.1142   -3.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1448    2.7033   -7.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3212    3.9711   -7.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3611    4.8907   -6.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9914   -2.9737   -3.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6146   -1.1437   -3.9853 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7013   -2.2055   -0.8329 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9426    1.7047   -2.5554 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6448    4.4846   -5.6004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4925    2.1706   -5.4269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0473    5.2639   -5.8531 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0172    6.3263   -4.7331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7306    7.5416   -5.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6066    6.9830   -6.3281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8265    5.9630   -6.9891 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0792    6.5558   -7.9220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6444    5.8552   -3.5573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5335    8.2354   -4.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2298    9.4587   -3.8977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0010   10.1250   -4.4608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1094   10.1997   -2.9239 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 11 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
  3 18  1  0
  3 19  1  0
  2 20  2  0
  5 21  1  0
 10 21  1  0
 12 22  1  0
 11 23  1  0
 17 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 24  1  0
 28 29  1  0
 26 31  1  0
 31 32  2  0
 32 33  1  0
 32 34  1  0
 25 30  1  0
M  END
>  <MOL_ID>
molbank-2015-M880-s001-mod

>  <DOI>
10.3390/M880

$$$$

File : molbank-2015-M879-s001.mol

 38 40  0  0  0  0  0  0  0  0  1 V2000
   15.6078  -15.3845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.5814  -20.0395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4296  -19.3745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7332  -19.3745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.4296  -18.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7332  -18.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5814  -17.3795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2777  -20.0395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1259  -19.3745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9741  -20.0395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8223  -19.3745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6705  -20.0395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8223  -18.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5187  -19.3745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6705  -17.3795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5187  -18.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9741  -21.3695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3669  -17.3795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2150  -19.3745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2150  -18.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0632  -17.3795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9114  -18.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0632  -16.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7596  -17.3795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9114  -15.3845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7596  -16.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6078  -14.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4560  -13.3895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4560  -12.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3042  -11.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3042  -10.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1523   -9.3995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1523   -8.0695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0005   -7.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0005   -6.0745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8487   -5.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8487   -4.0795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6969   -3.4145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  2  0  0  0  0
  5  3  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  7  6  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 11  2  0  0  0  0
 14 12  2  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 16 15  2  0  0  0  0
 10 11  1  0  0  0  0
 10 17  2  0  0  0  0
 22 21  1  0  0  0  0
 23 21  2  0  0  0  0
 24 22  2  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 26 25  2  0  0  0  0
 20 21  1  0  0  0  0
 19 20  2  0  0  0  0
 18 20  1  0  0  0  0
 16 18  1  0  0  0  0
  1 26  1  0  0  0  0
 27  1  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  1  0  0  0  0
 37 36  1  0  0  0  0
 38 37  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2015-M879-s001

>  <DOI>
10.3390/M879

$$$$

File : molbank-2015-M879-s001-mod.mol

 38 40  0  0  0  0  0  0  0  0  1 V2000
    0.0099    1.3373   -0.5432 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9920  -12.7245    3.4733 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6196  -13.3821    2.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2857  -13.4102    4.5577 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5650  -14.7839    2.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2424  -14.7290    4.5822 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8836  -15.4544    3.4599 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2906  -12.6173    1.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3466  -11.2682    1.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0195  -10.5078   -0.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0808   -9.0320   -0.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7686   -8.3037   -1.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4455   -8.3603    1.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8214   -6.9278   -1.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4959   -6.9842    1.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1847   -6.2634   -0.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6967  -11.0912   -1.1249 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2360   -4.9070   -0.0328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9830   -4.8671   -0.1082 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0630   -4.2489   -0.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0492   -2.7790   -0.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1663   -2.0946   -0.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2513   -2.0654   -0.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1749   -0.7216   -0.4316 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2337   -0.6925   -0.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0228   -0.0159   -0.4421 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2762    1.9996   -0.5481 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0614    3.5097   -0.6679 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4172    4.2188   -0.6731 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2024    5.7289   -0.7929 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5582    6.4380   -0.7982 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3434    7.9481   -0.9179 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6992    8.6572   -0.9232 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4844   10.1673   -1.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8402   10.8764   -1.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6254   12.3865   -1.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9812   13.0956   -1.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7665   14.6057   -1.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  2  0  0  0  0
  5  3  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  7  6  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 11  2  0  0  0  0
 14 12  2  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 16 15  2  0  0  0  0
 10 11  1  0  0  0  0
 10 17  2  0  0  0  0
 22 21  1  0  0  0  0
 23 21  2  0  0  0  0
 24 22  2  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 26 25  2  0  0  0  0
 20 21  1  0  0  0  0
 19 20  2  0  0  0  0
 18 20  1  0  0  0  0
 16 18  1  0  0  0  0
  1 26  1  0  0  0  0
 27  1  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  1  0  0  0  0
 37 36  1  0  0  0  0
 38 37  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2015-M879-s001-mod

>  <DOI>
10.3390/M879

$$$$

File : molbank-2015-M878-s001.mol

 40 42  0  0  0  0  0  0  0  0  1 V2000
   20.3495   -4.3594   -0.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7801   -5.5366    0.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5371   -6.6908    0.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0046   -7.8627    0.8223 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7762   -8.8783   -0.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5116  -10.2006    0.5772 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2535  -11.3020   -0.4529 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5408   -8.5087   -0.9690 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3581   -8.3371   -0.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5117   -8.3803    1.1467 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1340   -8.1361   -0.5637 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0416   -7.9791    0.3799 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8795   -9.0476   -1.0254 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1197   -9.0929   -0.4691 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6742   -7.9125    0.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9401   -7.9392    0.6252 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6457   -9.1258    0.6751 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0969  -10.2868    0.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8372  -10.2721   -0.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8844   -6.6627   -0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4453   -5.4748   -0.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6758   -4.3288   -0.5198 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7540   -3.4598   -0.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7446   -5.5534    0.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3795  -10.4644    1.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6390  -10.0941    1.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1059  -12.2522    0.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3613  -11.0583   -1.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1093  -11.3803   -1.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7252   -7.5761   -1.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3316   -9.3023   -1.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9588   -8.8768    0.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2356   -7.1188    1.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1104   -7.8238   -0.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3715   -7.0351    1.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.6302   -9.1474    1.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.6556  -11.2100    0.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4146  -11.1820   -0.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.4802   -5.4470   -0.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1113   -3.4048   -0.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
  3 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  2 24  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2015-M878-s001

>  <DOI>
10.3390/M878

$$$$

File : molbank-2015-M878-s001-mod.mol

 40 42  0  0  0  0  0  0  0  0  1 V2000
    1.2149    1.1996    0.5770 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9286   -0.1403    0.3879 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9536   -1.0413    0.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7025   -2.3646   -0.0152 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8912   -2.8838   -1.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8973   -4.4123   -1.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0894   -4.9858   -2.6608 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7264   -2.4334   -2.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5726   -2.9015   -1.6050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5781   -3.4293   -0.5182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7235   -2.7321   -2.2747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9360   -3.2072   -1.6325 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1087   -2.4451   -1.9124 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2270   -2.4931   -1.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3653   -1.5752   -0.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5011   -1.6081    0.7136 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4871   -2.5434    0.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3479   -3.4470   -0.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2213   -3.4233   -1.3744 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2847   -0.5907    0.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5602    0.7569    0.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5246    1.6458    0.5532 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4113    1.9025    0.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0957   -0.4820    0.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7132   -4.7436   -0.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9488   -4.7612   -0.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1352   -6.0735   -2.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2520   -4.6887   -3.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0179   -4.6039   -3.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7232   -1.3457   -2.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8394   -2.8617   -3.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8562   -4.2795   -1.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0708   -2.6896   -0.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7910   -3.0092   -2.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6130   -0.9048    1.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3707   -2.5698    1.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1237   -4.1750   -0.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1188   -4.1316   -2.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5811    1.1089    0.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7381    2.6941    0.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
  3 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  2 24  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2015-M878-s001-mod

>  <DOI>
10.3390/M878

$$$$

File : molbank-2015-M877-s002.mol

 18 19  0  0  0  0  0  0  0  0999 V2000
   -3.8680    0.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8680    0.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1535   -0.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4390    0.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4390    0.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1535    1.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7246   -0.3290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0101    0.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2956   -0.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4189    0.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1333   -0.3290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4189    0.9085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8478    0.0835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5623   -0.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6485   -1.1495    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4555   -1.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8680   -0.6065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3159    0.0066    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 14  1  0
M  END
>  <MOL_ID>
molbank-2015-M877-s002

>  <DOI>
10.3390/M877

$$$$

File : molbank-2015-M877-s002-mod.mol

 18 19  0  0  0  0  0  0  0  0999 V2000
   -0.0167    1.3786    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2064   -0.6798   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3998    0.0311   -0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3774    1.4200   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1695    2.0894    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6196   -0.6492   -0.0357 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8773    0.1022   -0.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0548   -0.8746   -0.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3485   -0.1017   -0.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5236   -0.7570   -0.0823 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3304    1.1122   -0.0616 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7262   -0.0384   -0.0899 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8649   -0.6734   -0.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4363    0.0957   -0.1147 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.5538   -1.3099   -0.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8196   -2.6265   -0.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0366   -2.4146   -0.1067 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 14  1  0
M  END
>  <MOL_ID>
molbank-2015-M877-s002-mod

>  <DOI>
10.3390/M877

$$$$

File : molbank-2015-M876-s001.mol

 24 24  0  0  0  0  0  0  0  0999 V2000
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9988    0.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9988   -0.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  1 10  1  0
 10 11  2  0
 11 12  1  0
  6 13  1  0
  3 14  1  0
 12 15  1  0
 12 16  2  0
 15 17  1  0
  9 18  1  0
  9 19  2  0
 18 20  1  0
 13 21  1  0
 14 22  1  0
 17 23  1  0
 20 24  1  0
M  STY  1   1 GEN
M  SLB  1   1   1
M  SAL   1  1  17
M  SBL   1  2  17  23
M  SDI   1  4   -4.1214    1.0869   -4.1214    0.1416
M  SDI   1  4   -4.5082    0.1416   -4.5082    1.0869
M  SBT  1   1   1
M  STY  1   2 GEN
M  SLB  1   2   2
M  SAL   2  1  20
M  SBL   2  2  24  20
M  SDI   2  4    4.5153   -0.2881    4.5153   -1.2334
M  SDI   2  4    4.1286   -1.2334    4.1286   -0.2881
M  SBT  1   2   1
M  END
>  <MOL_ID>
molbank-2015-M876-s001

>  <DOI>
10.3390/M876

$$$$

File : molbank-2015-M876-s001-mod.mol

 24 24  0  0  0  0  0  0  0  0999 V2000
   -0.0169    1.3949    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2068   -0.6780   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4146    0.0415   -0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3956    1.4404   -0.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909    2.1143    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6964   -0.6755   -0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8571    0.0159   -0.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1327   -0.6976   -0.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2987    2.1119    0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4595    1.4205    0.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7351    2.1340    0.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1725    3.4720    0.0082 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2252   -2.0356   -0.0197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8943    1.4436    0.0331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7516    3.3502    0.0381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1032    2.2055    0.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2918   -0.0071   -0.0673 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1492   -1.9138   -0.0649 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5007   -0.7690   -0.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4368    4.1380   -0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0391   -2.7017   -0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3038    1.2571    0.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7012    0.1794   -0.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  1 10  1  0
 10 11  2  0
 11 12  1  0
  6 13  1  0
  3 14  1  0
 12 15  1  0
 12 16  2  0
 15 17  1  0
  9 18  1  0
  9 19  2  0
 18 20  1  0
 13 21  1  0
 14 22  1  0
 17 23  1  0
 20 24  1  0
M  STY  1   1 GEN
M  SLB  1   1   1
M  SAL   1  1  17
M  SBL   1  2  17  23
M  SDI   1  4   -4.1214    1.0869   -4.1214    0.1416
M  SDI   1  4   -4.5082    0.1416   -4.5082    1.0869
M  SBT  1   1   1
M  STY  1   2 GEN
M  SLB  1   2   2
M  SAL   2  1  20
M  SBL   2  2  24  20
M  SDI   2  4    4.5153   -0.2881    4.5153   -1.2334
M  SDI   2  4    4.1286   -1.2334    4.1286   -0.2881
M  SBT  1   2   1
M  END
>  <MOL_ID>
molbank-2015-M876-s001-mod

>  <DOI>
10.3390/M876

$$$$

File : molbank-2015-M875-s002.mol

 27 30  0  0  0  0  0  0  0  0999 V2000
   -0.2042   -0.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0292   -0.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2842   -0.8775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6167   -1.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0507   -0.8775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3618   -2.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4632   -2.1471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7182   -1.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0661   -1.1316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2083    0.6215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2042    1.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0292    1.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4417    0.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2083    2.0505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2042    2.7650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0292    2.7650    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4417    2.0505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2069    3.4770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2639    2.0505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8476   -0.6640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7617    0.1537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5987   -0.9984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2639   -0.5152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8451   -2.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1803   -3.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3280   -3.4770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5098   -2.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  3  9  2  0
  5  8  1  1
  1 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  2  1  0
 11 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 15 18  1  0
 17 19  1  0
  5 20  1  6
 20 21  2  0
 20 22  1  0
 22 23  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
  6 24  1  6
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  20  21  22  23
M  SBL   1  1  23
M  SMT   1 CO2Me
M  SBV   1  23   -0.7969   -0.2135
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  4  24  25  26  27
M  SBL   2  1  30
M  SMT   2 ^t-Bu
M  SBV   2  30    0.4833    0.6652
M  END
>  <MOL_ID>
molbank-2015-M875-s002

>  <DOI>
10.3390/M875

$$$$

File : molbank-2015-M875-s002-mod.mol

 27 30  0  0  0  0  0  0  0  0999 V2000
   -1.5512    4.8778    0.9571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6173    4.0424    0.5701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0539    2.8137   -0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7304    2.7991    0.1511 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3040    4.1793    0.4961 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5154    2.0294    0.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3634    2.7009    1.2065 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6862    3.9017    1.6424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6974    1.9462   -0.5789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7642    6.0140    1.5734 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9988    6.4490    1.8350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1232    5.6790    1.4388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9289    4.4553    0.7985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2156    7.6077    2.4691 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4399    8.0355    2.7103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5349    7.3719    2.3543 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4566    6.2057    1.7251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5921    9.2388    3.3693 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5897    5.5166    1.3568 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3372    4.8856   -0.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1669    4.8214   -1.7668 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4683    5.5859   -0.4920 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9142    6.4118   -1.5998 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2072    1.9708   -1.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2352    3.0996   -1.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9136    0.6226   -1.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1647    2.1314   -2.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  3  9  2  0
  5  8  1  0
  1 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  2  1  0
 11 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 15 18  1  0
 17 19  1  0
  5 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
  6 24  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  20  21  22  23
M  SBL   1  1  23
M  SMT   1 CO2Me
M  SBV   1  23   -0.7969   -0.2135
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  4  24  25  26  27
M  SBL   2  1  30
M  SMT   2 ^t-Bu
M  SBV   2  30    0.4833    0.6652
M  END
>  <MOL_ID>
molbank-2015-M875-s002-mod

>  <DOI>
10.3390/M875

$$$$

File : molbank-2015-M874-s002.mol

 16 16  0  0  0  0  0  0  0  0999 V2000
   -1.2509   -1.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4259   -1.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0097   -1.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4185   -0.3456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2435   -0.3413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6597   -1.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0023    0.3667    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.4110    1.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2360    1.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6523    0.3753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4744    0.3796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8199    0.3624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2361    1.0714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0582    1.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4744    1.7745    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.2772   -0.7464    0.0000 I   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
  7 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
M  CHG  2   7   1  16  -1
M  END
>  <MOL_ID>
molbank-2015-M874-s002

>  <DOI>
10.3390/M874

$$$$

File : molbank-2015-M874-s002-mod.mol

 16 16  0  0  0  0  0  0  0  0999 V2000
   -0.0168    1.3889    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1773   -0.6905   -0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3950    0.0116   -0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3733    1.4285   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1424    2.1035    0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5646   -0.6357   -0.0341 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.7030    0.0142   -0.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7524    1.4067   -0.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5939    2.1298   -0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6215    3.6365   -0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5743   -2.1006   -0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4391   -2.6043   -1.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4492   -4.1343   -1.4875 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2581   -4.8460   -3.5200 I   0  0  0  0  0  0  0  0  0  0  0  0
    9.7524    8.6365    5.0097 I   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
  7 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
M  CHG  2   7   1  16  -1
M  END
>  <MOL_ID>
molbank-2015-M874-s002-mod

>  <DOI>
10.3390/M874

$$$$

File : molbank-2015-M873-s002.mol

 45 45  0  0  0  0  0  0  0  0999 V2000
   -9.1128    0.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3983   -0.3198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6838    0.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9693   -0.3198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2549    0.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5404   -0.3198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8259    0.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1115   -0.3198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3970    0.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6825   -0.3198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9680    0.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2536   -0.3198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5391    0.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1754   -0.3198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8898    0.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6043   -0.3198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3188    0.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0333   -0.3198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7477    0.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4622   -0.3198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1767    0.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9678    1.3302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2533    0.9177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5388    1.3302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8243    0.9177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1099    1.3302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3954    0.9177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6809    1.3302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9665    0.9177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2520    1.3302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5375    0.9177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1770    1.3302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8914    0.9177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6059    1.3302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3204    0.9177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6822    0.9177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4622   -1.1448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0900   -0.3198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8045    0.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5190   -0.3198    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7325   -1.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5294   -1.3302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1128   -0.7468    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8992    0.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1023    0.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 22 36  1  0
 35 34  1  0
 35 17  1  0
 20 37  2  0
 21 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 40  1  0
M  END
>  <MOL_ID>
molbank-2015-M873-s002

>  <DOI>
10.3390/M873

$$$$

File : molbank-2015-M873-s002-mod.mol

 45 45  0  0  0  0  0  0  0  0999 V2000
   -8.2895   -6.5169   -0.8394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3999   -7.7522   -0.6862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4516   -7.5540    0.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5619   -8.7893    0.6513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6137   -8.5911    1.8356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7240   -9.8264    1.9888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7758   -9.6283    3.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8861  -10.8635    3.3262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9378  -10.6654    4.5105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0482  -11.9007    4.6637 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9001  -11.7025    5.8480 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7898  -12.9378    6.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7380  -12.7396    7.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6277  -13.9749    7.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5133  -13.7898    8.4447 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3927  -14.8923    8.6760 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2899  -14.5857    9.8768 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0200  -13.2616    9.6431 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8472  -12.9474   10.8106 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6307  -11.8508   10.8059 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3917  -11.5617   11.8801 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5086  -19.2754   26.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0745  -18.3364   25.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9063  -18.6235   24.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4722  -17.6845   22.8765 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3041  -17.9715   21.6249 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8700  -17.0325   20.4976 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7018  -17.3195   19.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2677  -16.3805   18.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0995  -16.6676   16.8671 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6654  -15.7286   15.7398 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4973  -16.0156   14.4882 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0632  -15.0766   13.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8950  -15.3636   12.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4895  -14.4866   11.0565 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6768  -18.9884   27.6343 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6510  -11.1223    9.8327 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2434  -10.3697   11.8749 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9962  -10.2751   13.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8502   -9.0798   13.1984 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4052   -8.8234   14.5348 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3493   -7.6205   14.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6127   -6.4491   13.9750 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0577   -6.7055   12.6387 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1136   -7.9084   12.7036 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 22 36  1  0
 35 34  1  0
 35 17  1  0
 20 37  2  0
 21 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 40  1  0
M  END
>  <MOL_ID>
molbank-2015-M873-s002-mod

>  <DOI>
10.3390/M873

$$$$

File : molbank-2015-M872-s001.mol

 22 23  0  0  0  0            999 V2000
   -2.2331   -0.6420   -0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4519   -1.8442   -0.0007 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4214    0.6823   -0.0083 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6868    1.1967   -0.0124 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3743    1.4904   -0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4819    2.7020   -0.0149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0685    0.8103   -0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1647    1.3725   -0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3621    0.5186   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2294   -0.8052    0.0038 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2764   -1.6027    0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5621   -1.0897    0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7480    0.2860    0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6322    1.1037   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4822   -0.9157   -0.0074 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3765    0.4603   -0.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8249    1.8235    0.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2681    2.4475   -0.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1303   -2.6728    0.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4135   -1.7541    0.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7419    0.7086    0.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7404    2.1783   -0.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
  9 14  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 19  1  0  0  0  0
 12 13  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  2  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2015-M872-s001

>  <DOI>
10.3390/M872

$$$$

File : molbank-2015-M872-s001-mod.mol

 22 23  0  0  0  0            999 V2000
   -0.0220    1.7679    0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3400    2.8051    0.0043 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3065    2.1410    0.0202 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6374    3.4663    0.0286 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2541    1.2183    0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4385    1.4956    0.0269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7650   -0.1703    0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4954   -1.3120    0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8188   -2.6178   -0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4896   -2.6730   -0.0044 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1524   -3.8219   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5368   -5.0225   -0.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9249   -5.0125   -0.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5772   -3.7927   -0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8111    4.0453    0.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2391    3.6937   -0.7488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5743   -1.2628    0.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2324   -3.8282   -0.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0010   -5.9590   -0.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4834   -5.9369   -0.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6562   -3.7483   -0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
  9 14  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 19  1  0  0  0  0
 12 13  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  2  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2015-M872-s001-mod

>  <DOI>
10.3390/M872

$$$$

File : molbank-2015-M871.mol

 13 13  0  0  0  0  0  0  0  0999 V2000
   -1.0606    0.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0606   -0.3849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3658   -0.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3290   -0.3849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3290    0.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3658    0.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3658    1.6181    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7530    0.8172    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7530   -0.7847    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3658   -1.5856    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0410   -0.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7530   -0.3849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0410   -1.6181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  1  8  1  0
  2  9  1  0
  3 10  1  0
  4 11  1  0
 11 12  2  0
 11 13  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  11  12  13
M  SBL   1  1  11
M  SMT   1 COOH
M  SBV   1 11  -13.8696    9.5349
M  END
>  <MOL_ID>
molbank-2015-M871

>  <DOI>
10.3390/M871

$$$$

File : molbank-2015-M871-s001.mol

 13 13  0  0  0  0  0  0  0  0999 V2000
   -1.0606    0.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0606   -0.3849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3658   -0.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3290   -0.3849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3290    0.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3658    0.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3658    1.6181    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7530    0.8172    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7530   -0.7847    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3658   -1.5856    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0410   -0.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7530   -0.3849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0410   -1.6181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  1  8  1  0
  2  9  1  0
  3 10  1  0
  4 11  1  0
 11 12  2  0
 11 13  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  11  12  13
M  SBL   1  1  11
M  SMT   1 COOH
M  SBV   1 11  -13.8696    9.5349
M  END
>  <MOL_ID>
molbank-2015-M871-s001

>  <DOI>
10.3390/M871

$$$$

File : molbank-2015-M871-s001-mod.mol

 13 13  0  0  0  0  0  0  0  0999 V2000
   -0.0167    1.3807    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2093   -0.6820   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4096    0.0356   -0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3817    1.4331   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1721    2.0968    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1450    3.4475    0.0092 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5338    2.2245    0.0214 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1592   -0.6945    0.0099 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2276   -2.0328   -0.0202 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6998   -0.6793   -0.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7212   -1.8941   -0.0429 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8546    0.0148   -0.0439 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  1  8  1  0
  2  9  1  0
  3 10  1  0
  4 11  1  0
 11 12  2  0
 11 13  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  11  12  13
M  SBL   1  1  11
M  SMT   1 COOH
M  SBV   1 11  -13.8696    9.5349
M  END
>  <MOL_ID>
molbank-2015-M871-s001-mod

>  <DOI>
10.3390/M871

$$$$

File : molbank-2015-M871-mod.mol

 13 13  0  0  0  0  0  0  0  0999 V2000
   -0.0167    1.3807    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2093   -0.6820   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4096    0.0356   -0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3817    1.4331   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1721    2.0968    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1450    3.4475    0.0092 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5338    2.2245    0.0214 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1592   -0.6945    0.0099 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2276   -2.0328   -0.0202 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6998   -0.6793   -0.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7212   -1.8941   -0.0429 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8546    0.0148   -0.0439 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  1  8  1  0
  2  9  1  0
  3 10  1  0
  4 11  1  0
 11 12  2  0
 11 13  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  11  12  13
M  SBL   1  1  11
M  SMT   1 COOH
M  SBV   1 11  -13.8696    9.5349
M  END
>  <MOL_ID>
molbank-2015-M871-mod

>  <DOI>
10.3390/M871

$$$$

File : molbank-2015-M870-s001.mol

 20 22  0  0  0  0  0  0  0  0999 V2000
   -2.8579    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  2  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
  3 18  1  0
 15 19  1  0
 14 20  1  0
M  END
>  <MOL_ID>
molbank-2015-M870-s001

>  <DOI>
10.3390/M870

$$$$

File : molbank-2015-M870-s001-mod.mol

 20 22  0  0  0  0  0  0  0  0999 V2000
   -0.0167    1.3827    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2029   -0.6924   -0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4030    0.0138   -0.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3767    1.4197   -0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1500    2.0941    0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5896   -0.6393   -0.0209 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6293    0.0105   -0.5890 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7822    1.4510   -0.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6411    2.1605   -0.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4192   -0.5793   -1.3029 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1098    2.1073   -0.3633 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0913    1.7580    0.5640 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3294    2.3729    0.5211 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5937    3.3387   -0.4468 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6173    3.6856   -1.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3823    3.0715   -1.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2106   -2.0521   -0.0170 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8111    3.9430   -0.4878 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2883    2.0348    1.4242 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  2  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
  3 18  1  0
 15 19  1  0
 14 20  1  0
M  END
>  <MOL_ID>
molbank-2015-M870-s001-mod

>  <DOI>
10.3390/M870

$$$$

File : molbank-2015-M869-s002.mol

 12 13  0  0  0  0  0  0  0  0999 V2000
   -1.3614    0.1189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3614   -0.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6470   -1.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0675   -0.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0675    0.1189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6470    0.5314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8521   -0.9610    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3370   -0.2936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8521    0.3738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1071    1.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3614    1.9422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6470   -1.9422    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  9 10  1  0
 10 11  3  0
  3 12  1  0
M  END
>  <MOL_ID>
molbank-2015-M869-s002

>  <DOI>
10.3390/M869

$$$$

File : molbank-2015-M869-s002-mod.mol

 12 13  0  0  0  0  0  0  0  0999 V2000
   -0.0167    1.3829    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1977   -0.6901   -0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3998    0.0105   -0.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3785    1.4146   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1631    2.0945    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7218   -0.3832   -0.0356 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5379    0.7014   -0.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7899    1.8406   -0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2786    3.1866   -0.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6664    4.2544   -0.0229 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2047   -2.7851   -0.0226 I   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  9 10  1  0
 10 11  3  0
  3 12  1  0
M  END
>  <MOL_ID>
molbank-2015-M869-s002-mod

>  <DOI>
10.3390/M869

$$$$

File : molbank-2015-M868-s001.mol

 62 70  0  0  0  0  0  0  0  0999 V2000
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.6070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5039    1.6046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9486    2.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1426    2.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8476   -2.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1985    2.9980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0535   -2.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0604   -3.0255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4108    2.6470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5279   -2.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2140    2.4718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3220   -2.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  1  7  1  0
  4  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  7 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 12 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 12  1  0
 16 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 16  1  0
 27 28  2  0
 28 29  1  0
 29 24  2  0
 30 31  1  0
 31 32  2  0
 32 19  1  0
 23 33  2  0
 33 27  1  0
 22 34  1  0
 35 26  1  0
 36 21  1  0
 18 37  1  0
 37 30  2  0
 17 38  1  0
 39  7  1  0
 39 15  1  0
  8 40  1  0
 40 11  1  0
 39 41  1  0
 41 42  1  0
 40 43  1  0
 41 44  2  0
 43 45  1  0
 43 46  2  0
 42 47  1  0
 45 48  1  0
 47 49  1  0
 48 50  1  0
 34 51  2  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  2  0
 55 34  1  0
 38 56  2  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  2  0
 60 38  1  0
 27 61  1  0
 30 62  1  0
M  END
>  <MOL_ID>
molbank-2015-M868-s001

>  <DOI>
10.3390/M868

$$$$

File : molbank-2015-M868-s001-mod.mol

 62 70  0  0  0  0  0  0  0  0999 V2000
   -0.0167    1.3781    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2084   -0.6789   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3960    0.0285   -0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3773    1.4107   -0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1709    2.0855    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3319    2.1138    0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7112   -0.7071   -0.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2935   -0.7470   -1.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6069   -0.0079   -1.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7700    0.3825   -0.1237 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5536    0.2287   -2.4435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6761    2.5895    1.4451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7332    4.0955    1.3228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4812    4.4384    0.1056 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0313    5.0263    2.4231 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5718   -0.6982   -2.7155 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4516   -0.4142   -3.7888 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2681    0.7776   -4.5317 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2761    1.6210   -4.2198 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4446    1.3825   -3.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3550    5.4089    2.6899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5777    6.3076    3.7621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4690    6.7751    4.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2299    6.3711    4.2022 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9942    5.5375    3.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0476    7.6044    5.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9588    8.0656    5.8682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6910    7.6665    5.5726 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3228   -0.9837   -5.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1443    0.1878   -5.8969 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1414    1.0583   -5.5962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8699    6.7383    4.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4785    4.8923    1.8794 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4265    5.1260    2.9333 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3512    2.3768   -2.9442 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4941   -1.2889   -4.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7213   -1.9285   -1.9093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2310    3.3654   -0.7474 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7267    0.0314    0.7305 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9435    3.4587   -2.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8718    4.8109   -2.7223 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6587    0.3210    2.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7424    2.4542   -2.7105 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7749    1.0876    2.7064 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6989   -0.0354    2.6958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5319    4.6365   -4.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4517    1.2813    4.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4591    6.0093   -4.8754 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5850    2.0597    4.8608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4454    4.0720    2.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4910    3.5933    1.7016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5827    3.9245    0.3613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6276    4.7367   -0.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5803    5.2273    0.5279 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5270   -3.1798   -2.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6680   -4.3237   -1.7390 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0013   -4.2328   -0.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1949   -2.9957    0.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0631   -1.8442   -0.5583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6485    8.1373    5.5393 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.6137   -2.0677   -5.5785 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  1  7  1  0
  4  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  7 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 12 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 12  1  0
 16 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 16  1  0
 27 28  2  0
 28 29  1  0
 29 24  2  0
 30 31  1  0
 31 32  2  0
 32 19  1  0
 23 33  2  0
 33 27  1  0
 22 34  1  0
 35 26  1  0
 36 21  1  0
 18 37  1  0
 37 30  2  0
 17 38  1  0
 39  7  1  0
 39 15  1  0
  8 40  1  0
 40 11  1  0
 39 41  1  0
 41 42  1  0
 40 43  1  0
 41 44  2  0
 43 45  1  0
 43 46  2  0
 42 47  1  0
 45 48  1  0
 47 49  1  0
 48 50  1  0
 34 51  2  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  2  0
 55 34  1  0
 38 56  2  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  2  0
 60 38  1  0
 27 61  1  0
 30 62  1  0
M  END
>  <MOL_ID>
molbank-2015-M868-s001-mod

>  <DOI>
10.3390/M868

$$$$

File : molbank-2015-M867-s001.mol

 27 30  0  0  0  0  0  0  0  0999 V2000
   10.4005   -7.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4005   -8.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4261   -9.1992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4428   -8.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4428   -7.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4236   -6.8385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5942   -7.0700    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   14.2682   -8.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5637   -8.9617    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   13.8694  -10.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0103  -10.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3140  -11.5462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4786  -12.3817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3428  -12.0798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0307  -10.9413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8454   -9.5735    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.4493   -8.0059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8999   -5.9292    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.0647   -5.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9237   -5.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0918   -4.5660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3976   -3.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5322   -3.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3717   -3.9482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0407   -5.6235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3464   -4.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4873   -4.1769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
  8 17  2  0  0  0  0
  7 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 19 24  1  0  0  0  0
 18 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2015-M867-s001

>  <DOI>
10.3390/M867

$$$$

File : molbank-2015-M867-s001-mod.mol

 27 30  0  0  0  0  0  0  0  0999 V2000
    0.4551    0.5967   -0.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6622   -0.7717   -0.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9409   -1.2797   -0.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0217   -0.4153    0.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8128    0.9649    0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5254    1.4655   -0.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0658    1.5645    0.1144 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.9943    0.5940    0.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3960   -0.6115    0.1696 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.0446   -1.8523    0.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4729   -2.4834   -0.9205 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1124   -3.7075   -0.8447 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3248   -4.3025    0.3852 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8991   -3.6766    1.5424 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2657   -2.4508    1.4745 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2644   -1.9022   -2.1222 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1926    0.7785    0.3122 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3287    3.0057    0.1198 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7971    3.6084    1.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0401    4.7642    1.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5526    5.3171    2.5190 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8216    4.7140    3.7334 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5778    3.5577    3.7784 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0617    3.0024    2.6086 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8365    3.2494    0.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3469    2.7916   -1.3373 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8115    2.8994   -1.3746 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
  8 17  2  0  0  0  0
  7 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 19 24  1  0  0  0  0
 18 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2015-M867-s001-mod

>  <DOI>
10.3390/M867

$$$$

File : molbank-2015-M866-s002.mol

 18 19  0  0  0  0  0  0  0  0999 V2000
   -2.5006   -0.6173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -1.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.8548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.6173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.8548    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.6173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.8548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.6173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.2048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.6202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.0327    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.8548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7837    0.6216    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
 16 17  2  0
 16 18  1  0
 15 16  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  8 11  2  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 10 15  1  0
M  CHG  2  16   1  18  -1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  16  17  18
M  SBL   1  1   3
M  SMT   1 ^NO2
M  SBV   1   3    0.7145   -0.4125
M  END
>  <MOL_ID>
molbank-2015-M866-s002

>  <DOI>
10.3390/M866

$$$$

File : molbank-2015-M866-s002-mod.mol

 18 19  0  0  0  0  0  0  0  0999 V2000
   -0.0951    1.3997    0.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2226    0.0361   -0.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9001   -0.7579   -0.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1628   -0.1838   -0.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2816    1.1890    0.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1626    1.9774    0.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3089   -0.9683   -0.2338 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5478   -0.4620   -0.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7996    0.8473   -0.0083 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6709    1.7811    0.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4891   -1.2214   -0.3124 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1792    1.3383    0.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6425    1.4351    1.4883 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6880    0.1270    2.0617 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7789    2.8368   -0.9572 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7856    2.1779   -2.2656 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.0829    2.6029   -3.1651 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4937    1.2050   -2.4539 O   0  5  0  0  0  0  0  0  0  0  0  0
 16 17  2  0
 16 18  1  0
 15 16  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  8 11  2  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 10 15  1  0
M  CHG  2  16   1  18  -1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  16  17  18
M  SBL   1  1   3
M  SMT   1 ^NO2
M  SBV   1   3    0.7145   -0.4125
M  END
>  <MOL_ID>
molbank-2015-M866-s002-mod

>  <DOI>
10.3390/M866

$$$$

File : molbank-2015-M865-s003.mol

132150  0  0  0  0  0  0  0  0999 V2000
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000  -10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  2 11  1  0
  1 12  1  0
  8 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17  8  1  0
  9 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22  9  1  0
 10 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 10  1  0
  7 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32  7  1  0
 12 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 12  1  0
 11 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 11  1  0
 30 43  1  0
 35 44  1  0
 40 45  1  0
 15 46  1  0
 20 47  1  0
 25 48  1  0
 43 49  3  0
 48 50  3  0
 47 51  3  0
 46 52  3  0
 45 53  3  0
 44 54  3  0
 49 55  1  0
 50 56  1  0
 51 57  1  0
 52 58  1  0
 53 59  1  0
 54 60  1  0
 55 61  2  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  2  0
 65 55  1  0
 56 66  2  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  2  0
 70 56  1  0
 57 71  2  0
 71 72  1  0
 72 73  2  0
 73 74  1  0
 74 75  2  0
 75 57  1  0
 58 76  2  0
 76 77  1  0
 77 78  2  0
 78 79  1  0
 79 80  2  0
 80 58  1  0
 59 81  2  0
 81 82  1  0
 82 83  2  0
 83 84  1  0
 84 85  2  0
 85 59  1  0
 60 86  2  0
 86 87  1  0
 87 88  2  0
 88 89  1  0
 89 90  2  0
 90 60  1  0
 63 91  1  0
 68 92  1  0
 73 93  1  0
 78 94  1  0
 83 95  1  0
 88 96  1  0
 91 97  2  0
 97 98  1  0
 98 99  2  0
 99100  1  0
100101  2  0
101 91  1  0
 92102  2  0
102103  1  0
103104  2  0
104105  1  0
105106  2  0
106 92  1  0
 93107  2  0
107108  1  0
108109  2  0
109110  1  0
110111  2  0
111 93  1  0
 94112  2  0
112113  1  0
113114  2  0
114115  1  0
115116  2  0
116 94  1  0
 95117  2  0
117118  1  0
118119  2  0
119120  1  0
120121  2  0
121 95  1  0
 96122  2  0
122123  1  0
123124  2  0
124125  1  0
125126  2  0
126 96  1  0
 99127  1  0
104128  1  0
109129  1  0
114130  1  0
119131  1  0
124132  1  0
M  END
>  <MOL_ID>
molbank-2015-M865-s003

>  <DOI>
10.3390/M865

$$$$

File : molbank-2015-M865-s003-mod.mol

132150  0  0  0  0  0  0  0  0999 V2000
   -0.0170    1.3997    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2273   -0.6894   -0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4335    0.0290   -0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4144    1.4329   -0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1892    2.1182    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1692    3.5962    0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2473   -2.1674   -0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7234   -0.6925   -0.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6843    2.1893   -0.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2678   -0.7605    0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3069    2.1213    0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7574   -2.8534   -1.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7768   -4.2191   -1.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2857   -4.9314   -0.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7751   -4.2433    1.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7615   -2.8776    1.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5722   -0.5821   -1.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7646   -1.2480   -1.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1362   -2.0412   -0.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2854   -2.1511    1.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0959   -1.4801    1.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0128    2.9913   -1.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1857    3.6910   -1.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0588    3.6045   -0.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7289    2.8011    1.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5530    2.1064    1.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6357    4.2922   -1.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6163    5.6578   -1.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1308    6.3601    0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6648    5.6622    1.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6784    4.2965    1.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6614    2.9027    1.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8529    3.5702    1.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7190    3.4715    0.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3631    2.6887   -1.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1687    2.0263   -1.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6169   -1.5514   -1.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7898   -2.2511   -1.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6422   -2.1758    0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2917   -1.3834    1.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1158   -0.6887    1.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1114    7.7920    0.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9687    4.1706    0.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8725   -2.9086    0.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3051   -6.3632   -0.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3859   -2.7403   -0.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2890    4.3373   -0.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0954    8.9659    0.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2976    4.9381   -0.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4104   -3.3134   -0.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3210   -7.5371   -0.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8811   -3.5094    0.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9933    4.7437    0.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0760   10.3977    0.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5279    5.6709   -0.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6601   -4.0124   -0.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3405   -8.9689   -0.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1114   -4.2422    0.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2430    5.4428    0.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5903   11.1002    1.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5707   12.4761    1.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0383   13.1707    0.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5248   12.4717   -1.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5479   11.0959   -1.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4010    5.5848    1.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5827    6.2897    1.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9105    7.0902   -0.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0408    7.1774   -1.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8609    6.4694   -1.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0320   -4.8054    0.9842 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2332   -5.4764    0.9682 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0804   -5.3661   -0.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7112   -4.5755   -1.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5081   -3.9077   -1.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8496   -9.6814    1.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8691  -11.0572    1.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3782  -11.7419   -0.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8683  -11.0330   -1.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8451   -9.6572   -1.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9638   -4.1671    1.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1455   -4.8720    1.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4939   -5.6614    0.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6449   -5.7376   -1.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4650   -5.0295   -1.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1091    5.3443   -1.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3095    6.0168   -1.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6633    6.7967    0.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8006    6.8961    1.1769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6019    6.2204    1.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0177   14.6528    0.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1836    7.8491   -0.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3741   -6.0893   -0.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3988  -13.2240   -0.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7670   -6.4204    0.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9566    7.5207    0.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4862   15.3493   -1.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4681   16.7280   -1.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9783   17.4228    0.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5086   16.7323    1.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5245   15.3536    1.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5136    8.6497   -1.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6985    9.3548   -1.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5628    9.2683   -0.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2375    8.4717    0.9976 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0515    7.7686    1.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2225   -5.9808   -1.2519 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4255   -6.6544   -1.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7927   -7.4401   -0.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9501   -7.5506    0.9200 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7483   -6.8750    0.9394 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9070  -13.9106   -1.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9251  -15.2893   -1.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4382  -15.9940   -0.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9311  -15.3134    1.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9153  -13.9347    1.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1175   -7.2100   -1.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3024   -7.9151   -1.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1462   -7.8396    0.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8004   -7.0540    1.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6143   -6.3509    1.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3124    8.3007    1.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5160    8.9733    1.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3734    8.8747    0.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0223    8.0985   -0.9843 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8176    7.4280   -0.9989 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9590   18.7813    0.0791 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7296    9.9643   -0.0988 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9788   -8.1026   -0.1917 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4575  -17.3525   -0.0921 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3130   -8.5356    0.1009 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5587    9.5387    0.1210 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  2 11  1  0
  1 12  1  0
  8 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17  8  1  0
  9 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22  9  1  0
 10 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 10  1  0
  7 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32  7  1  0
 12 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 12  1  0
 11 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 11  1  0
 30 43  1  0
 35 44  1  0
 40 45  1  0
 15 46  1  0
 20 47  1  0
 25 48  1  0
 43 49  3  0
 48 50  3  0
 47 51  3  0
 46 52  3  0
 45 53  3  0
 44 54  3  0
 49 55  1  0
 50 56  1  0
 51 57  1  0
 52 58  1  0
 53 59  1  0
 54 60  1  0
 55 61  2  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  2  0
 65 55  1  0
 56 66  2  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  2  0
 70 56  1  0
 57 71  2  0
 71 72  1  0
 72 73  2  0
 73 74  1  0
 74 75  2  0
 75 57  1  0
 58 76  2  0
 76 77  1  0
 77 78  2  0
 78 79  1  0
 79 80  2  0
 80 58  1  0
 59 81  2  0
 81 82  1  0
 82 83  2  0
 83 84  1  0
 84 85  2  0
 85 59  1  0
 60 86  2  0
 86 87  1  0
 87 88  2  0
 88 89  1  0
 89 90  2  0
 90 60  1  0
 63 91  1  0
 68 92  1  0
 73 93  1  0
 78 94  1  0
 83 95  1  0
 88 96  1  0
 91 97  2  0
 97 98  1  0
 98 99  2  0
 99100  1  0
100101  2  0
101 91  1  0
 92102  2  0
102103  1  0
103104  2  0
104105  1  0
105106  2  0
106 92  1  0
 93107  2  0
107108  1  0
108109  2  0
109110  1  0
110111  2  0
111 93  1  0
 94112  2  0
112113  1  0
113114  2  0
114115  1  0
115116  2  0
116 94  1  0
 95117  2  0
117118  1  0
118119  2  0
119120  1  0
120121  2  0
121 95  1  0
 96122  2  0
122123  1  0
123124  2  0
124125  1  0
125126  2  0
126 96  1  0
 99127  1  0
104128  1  0
109129  1  0
114130  1  0
119131  1  0
124132  1  0
M  END
>  <MOL_ID>
molbank-2015-M865-s003-mod

>  <DOI>
10.3390/M865

$$$$

File : molbank-2015-M864-s004.mol

 31 34  0  0  0  0  0  0  0  0999 V2000
    4.3641    1.2583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3647    0.4333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508    0.0188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9348    0.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9342    1.2572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6495    1.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1509    0.1765    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6649    0.8437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1499    1.5116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6489    2.4952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3436   -1.9501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7313   -1.9490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1521   -1.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0353   -1.0516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0867   -1.4664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7317   -2.4941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3440   -2.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0872   -0.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8032   -0.3913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8032    0.4308    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6282    0.4308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0218    0.4308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8032    1.2529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5152    2.4861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5152    1.6640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2861    1.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6130    0.7378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4314    0.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6103    1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3647    1.9449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9025    2.0361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  5  9  1  0
  6 10  1  0
 11 12  1  1
 13 12  1  1
 13 14  1  0
 14 15  1  0
 15 11  1  1
 12 16  1  0
 11 17  1  0
 15 18  1  0
  7 13  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  2  0
 20 23  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 25 24  2  0
 25 23  1  0
 26 31  1  6
 26 25  1  0
V    1 9
V    2 1
V    3 9
V    4 9
V    5 7
V    6 3
V    7 9
V    8 7
V    9 9
V   10 10
V   11 3'
V   12 2'
V   13 9
V   14 5'
V   15 2'
V   18 5'
M  END
>  <MOL_ID>
molbank-2015-M864-s004

>  <DOI>
10.3390/M864

$$$$

File : molbank-2015-M864-s004-mod.mol

 31 34  0  0  0  0  0  0  0  0999 V2000
   -0.0158    1.3165    0.0093 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1220   -0.6954   -0.0124 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2992   -0.0781   -0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3337    1.3264   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1115    2.0201    0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6082   -0.4886   -0.0354 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3872    0.6300   -0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6376    1.6938   -0.0240 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0826    3.4036    0.0095 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3852   -3.3063   -1.5256 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1219   -2.4173   -1.4930 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0819   -1.8748   -0.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4501   -1.9425    0.4104 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9589   -3.1959   -0.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2415   -1.3430   -2.4277 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3235   -2.8083   -2.4814 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4882   -3.1726   -0.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0116   -3.1118    1.2314 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6071   -3.4463    1.5228 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.8057   -3.2695    2.9187 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8925   -4.6621    0.8449 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4995   -2.2712    0.7710 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6773   -0.6993    2.1034 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4107   -0.9908    1.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2229    0.0785    0.4984 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6762    0.0630    1.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0313    1.5679    1.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6936    2.2655    1.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5405    3.4298    1.4258 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6994    1.4075    0.8357 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  5  9  1  0
  6 10  1  0
 11 12  1  0
 13 12  1  0
 13 14  1  0
 14 15  1  0
 15 11  1  0
 12 16  1  0
 11 17  1  0
 15 18  1  0
  7 13  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  2  0
 20 23  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 25 24  2  0
 25 23  1  0
 26 31  1  0
 26 25  1  0
V    1 9
V    2 1
V    3 9
V    4 9
V    5 7
V    6 3
V    7 9
V    8 7
V    9 9
V   10 10
V   11 3'
V   12 2'
V   13 9
V   14 5'
V   15 2'
V   18 5'
M  END
>  <MOL_ID>
molbank-2015-M864-s004-mod

>  <DOI>
10.3390/M864

$$$$

File : molbank-2015-M863-s001.mol

 59 66  0  0  0  0  0  0  0  0999 V2000
    8.7490   -0.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7490   -1.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4635   -2.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1779   -1.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1779   -0.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4635   -0.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0345   -0.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3200   -0.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6056   -0.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6056    0.3999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8911   -0.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1766   -0.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4622   -0.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4622   -1.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1766   -2.0322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8911   -1.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0332   -0.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0332   -1.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7477   -2.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7477   -0.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1766    0.4428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6056   -2.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9595    0.3974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5148    1.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3209    0.8318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8911    0.8553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8911    1.6803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1766    2.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4622    1.6803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4622    0.8553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2649    1.7908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8762    1.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4622   -0.8553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4622   -1.6803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7477   -2.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0332   -1.6803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0332   -0.8553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7477   -0.4428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1766   -0.4428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8911   -0.8553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6056   -0.4428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6056    0.3392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3200   -0.8553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0345   -0.4428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7490   -0.8553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7490   -1.6803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0345   -2.0928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3200   -1.6803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1779   -0.8553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1779   -1.6803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4635   -2.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4635   -0.4428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0345    0.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6056   -2.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3200    0.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3200    1.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0345    2.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7490    1.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7490    0.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  1  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 17 18  2  0
 18 19  1  0
 19 14  2  0
 13 20  2  0
 20 17  1  0
 12 21  1  0
 22 16  1  0
 23  7  1  0
 23 10  1  0
 23 24  1  0
 24 25  1  0
 21 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 21  1  0
 24 31  2  0
 25 32  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 33  1  0
 33 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 43  1  0
 49 50  2  0
 50 51  1  0
 51 46  2  0
 45 52  2  0
 52 49  1  0
 44 53  1  0
 54 48  1  0
 53 55  2  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  2  0
 59 53  1  0
M  END
>  <MOL_ID>
molbank-2015-M863-s001

>  <DOI>
10.3390/M863

$$$$

File : molbank-2015-M863-s001-mod.mol

 59 66  0  0  0  0  0  0  0  0999 V2000
   -0.0167    1.3781    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2084   -0.6789   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3960    0.0285   -0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3773    1.4107   -0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1709    2.0855    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3319    2.1138    0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6761    2.5895    1.4451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7332    4.0955    1.3228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4812    4.4384    0.1056 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0313    5.0263    2.4231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3551    5.4089    2.6898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5777    6.3071    3.7624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4690    6.7743    4.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2299    6.3702    4.2029 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9942    5.5374    3.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0473    7.6031    5.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9599    8.0638    5.8683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6915    7.6650    5.5732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8698    6.7380    4.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4784    4.8927    1.8790 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4264    5.1255    2.9336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2310    3.3654   -0.7474 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9431    3.4587   -2.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8715    4.8109   -2.7222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4455    4.0722    2.4627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4913    3.5943    1.7006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5829    3.9262    0.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6278    4.7389   -0.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5801    5.2283    0.5277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7416    2.4542   -2.7104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5310    4.6365   -4.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3810   15.1436   14.4642 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3939   13.7447   14.4694 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4180   13.0638   15.6680 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4295   13.7605   16.8640 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4165   15.1446   16.8673 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3928   15.8403   15.6772 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3614   15.8782   13.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3491   17.2284   13.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3296   17.9589   11.9214 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4185   17.3537   10.8683 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2024   19.4286   11.9190 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9358   20.0315   11.9800 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8792   21.4470   11.9748 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0873   22.1833   11.9092 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2639   21.5456   11.8525 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3472   20.2404   11.8615 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6370   23.4884   12.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8226   24.2152   11.9620 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0299   23.5866   11.9042 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6541   22.1253   12.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7039   19.2173   12.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7054   19.5907   11.7957 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8941   19.2627   13.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7459   18.5003   13.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3960   17.6917   12.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1941   17.6419   11.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3419   18.4036   10.9713 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  1  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 17 18  2  0
 18 19  1  0
 19 14  2  0
 13 20  2  0
 20 17  1  0
 12 21  1  0
 22 16  1  0
 23  7  1  0
 23 10  1  0
 23 24  1  0
 24 25  1  0
 21 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 21  1  0
 24 31  2  0
 25 32  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 33  1  0
 33 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 43  1  0
 49 50  2  0
 50 51  1  0
 51 46  2  0
 45 52  2  0
 52 49  1  0
 44 53  1  0
 54 48  1  0
 53 55  2  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  2  0
 59 53  1  0
M  END
>  <MOL_ID>
molbank-2015-M863-s001-mod

>  <DOI>
10.3390/M863

$$$$

File : molbank-2015-M862-s001.mol

 24 26  0  0  1  0  0  0  0  0999 V2000
    6.9153   -4.7214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9576   -4.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9384   -4.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9576   -5.9023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9153   -5.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9409   -6.4918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9808   -6.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0040   -5.9023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0040   -4.7209    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9808   -4.1301    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9808   -2.9490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0268   -4.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0036   -2.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0243   -0.5895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0040   -1.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0475   -1.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0309   -2.9516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0497   -2.3554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9811   -0.5867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0497   -4.7209    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   14.0725   -4.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0497   -5.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0954   -4.7209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1183   -4.1303    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0  0  0  0
  5  6  2  0  0  0  0
  2  3  1  0  0  0  0
  1  5  1  0  0  0  0
  4  2  2  0  0  0  0
  3  1  2  0  0  0  0
  9 10  1  0  0  0  0
  8  9  1  0  0  0  0
  7  8  1  0  0  0  0
  4  7  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  6  0  0  0
  9 12  1  6  0  0  0
 11 13  1  0  0  0  0
 18 16  1  0  0  0  0
 17 18  2  0  0  0  0
 14 15  1  0  0  0  0
 16 14  2  0  0  0  0
 15 13  2  0  0  0  0
 13 17  1  0  0  0  0
 15 19  1  0  0  0  0
 12 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2015-M862-s001

>  <DOI>
10.3390/M862

$$$$

File : molbank-2015-M862-s001-mod.mol

 24 26  0  0  1  0  0  0  0  0999 V2000
    0.0989    1.0114   -0.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4816    1.2884   -0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2080    1.8336   -0.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6422   -0.0810   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2595   -0.3617   -0.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5277   -0.9055   -0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0091   -0.7123    0.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0079    0.2402   -0.3100 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9167    1.4620    0.4315 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6689    2.2173   -0.0295 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8789    2.7204   -1.3503 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1596    2.3153    0.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2589    3.8861   -1.6724 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7077    5.5667   -3.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3393    4.3816   -2.9655 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9960    6.2585   -2.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5395    4.5796   -0.7096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9099    5.7639   -1.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1154    3.6282   -4.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3555    1.5868    0.6150 N   0  0  3  0  0  0  0  0  0  0  0  0
    8.5803    2.2646    0.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3527    1.4092    2.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7867    1.3598    0.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9532    2.0052    0.0041 F   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0  0  0  0
  5  6  2  0  0  0  0
  2  3  1  0  0  0  0
  1  5  1  0  0  0  0
  4  2  2  0  0  0  0
  3  1  2  0  0  0  0
  9 10  1  0  0  0  0
  8  9  1  0  0  0  0
  7  8  1  0  0  0  0
  4  7  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 18 16  1  0  0  0  0
 17 18  2  0  0  0  0
 14 15  1  0  0  0  0
 16 14  2  0  0  0  0
 15 13  2  0  0  0  0
 13 17  1  0  0  0  0
 15 19  1  0  0  0  0
 12 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2015-M862-s001-mod

>  <DOI>
10.3390/M862

$$$$

File : molbank-2015-M861-s001.mol

 30 29  0  0  0  0  0  0  0  0999 V2000
   -4.7218   -0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0074    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2929   -0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5787    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8643   -0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1499    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4354   -0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2790    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9934   -0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7078    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4222   -0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1367    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8511   -0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5655    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2798   -0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9942    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5655    1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9942    1.0289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8511    1.4436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2798    1.4436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8511   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5655   -1.4436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1367   -1.4436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5806   -0.7032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4362    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1488   -0.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8615    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5741   -0.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7069   -0.2054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5741    0.2954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 14 17  1  0
 16 18  2  0
 17 19  1  0
 17 20  2  0
 13 21  1  0
 21 22  1  0
 21 23  2  0
 14 24  1  0
  1 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 29 30  1  0
 16 29  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  29  30
M  SBL   1  1  29
M  SMT   1 OCH3
M  SBV   1 29   -8.6690    5.8253
M  END
>  <MOL_ID>
molbank-2015-M861-s001

>  <DOI>
10.3390/M861

$$$$

File : molbank-2015-M861-s001-mod.mol

 30 29  0  0  0  0  0  0  0  0999 V2000
   -0.0187    1.5258    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4333   -0.5336    0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4126   -2.0635    0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8479   -2.5931    0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8272   -4.1229    0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2626   -4.6525    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2418   -6.1823    0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6772   -6.7119    0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6565   -8.2417    0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0918   -8.7713    0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0711  -10.3012    0.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5065  -10.8307    0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4888  -12.3547   -0.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9242  -12.8843   -0.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9068  -14.3854   -0.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8221  -12.7373   -1.4052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8544  -14.9715   -0.3234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3324  -12.3149   -2.5726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8281  -13.4242   -1.3935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1733  -10.4482    1.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4451  -10.8089    1.5538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5630   -9.8168    2.1512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7640  -12.9208    0.9848 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4167    2.0553   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3960    3.5852    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8313    4.1148   -0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8106    5.6446    0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0606  -15.0713   -0.2442 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9679  -16.5145   -0.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 14 17  1  0
 16 18  2  0
 17 19  1  0
 17 20  2  0
 13 21  1  0
 21 22  1  0
 21 23  2  0
 14 24  1  0
  1 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 29 30  1  0
 16 29  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  29  30
M  SBL   1  1  29
M  SMT   1 OCH3
M  SBV   1 29   -8.6690    5.8253
M  END
>  <MOL_ID>
molbank-2015-M861-s001-mod

>  <DOI>
10.3390/M861

$$$$

File : molbank-2015-M860-s001.mol

 16 18  0  0  0  0  0  0  0  0999 V2000
   -1.7862   -0.7185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.5435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.9560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.5435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.7185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.9560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.5435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.7185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.5190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.9315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.5190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.7551    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7236    1.9560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 10  1  0
 13 15  1  0
 15 16  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  15  16
M  SBL   1  1  17
M  SMT   1 SMe
M  SBV   1 17   -7.5730    9.5096
M  END
>  <MOL_ID>
molbank-2015-M860-s001

>  <DOI>
10.3390/M860

$$$$

File : molbank-2015-M860-s001-mod.mol

 16 18  0  0  0  0  0  0  0  0999 V2000
   -0.0168    1.3851    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1823   -0.6888   -0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3948    0.0139   -0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3711    1.4278   -0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1481    2.0992    0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332   -0.6701   -0.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8069   -0.0054   -0.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8516    1.4070   -0.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6450    2.1489   -0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    2.1031   -0.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0776    3.4172   -0.0359 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9639    4.1427   -0.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7147    3.5416   -0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0774    5.9010   -0.0143 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.8674    6.1944   -0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 10  1  0
 13 15  1  0
 15 16  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  15  16
M  SBL   1  1  17
M  SMT   1 SMe
M  SBV   1 17   -7.5730    9.5096
M  END
>  <MOL_ID>
molbank-2015-M860-s001-mod

>  <DOI>
10.3390/M860

$$$$

File : molbank-2015-M859-s002.mol

 20 22  0  0  0  0  0  0  0  0999 V2000
   -1.7862    1.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.3290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.3290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.5665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    2.3915    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.9085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -2.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -2.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -2.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.9085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1109    1.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6629    1.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2504    2.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4435    2.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  6  8  1  0
  3  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 14 16  1  0
  7 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20  7  1  0
M  END
>  <MOL_ID>
molbank-2015-M859-s002

>  <DOI>
10.3390/M859

$$$$

File : molbank-2015-M859-s002-mod.mol

 20 22  0  0  0  0  0  0  0  0999 V2000
   -0.0392    1.2749   -0.5235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0110   -0.0391   -0.3564 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1366   -0.6802   -0.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2961   -0.0401   -0.1866 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3424    1.2782   -0.3488 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1482    1.9818   -0.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5571    1.9451   -0.3433 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1568    3.8580   -0.7607 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.1234   -2.0550   -0.0192 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0936   -2.7336    0.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2223   -4.0207   -0.4118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4252   -4.6910   -0.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5026   -4.0838    0.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3797   -2.7980    0.8252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1733   -2.1243    0.7193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4402   -2.2022    1.4310 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6751    1.0050   -0.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6351    1.1748   -1.3392 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2997    2.5981   -1.8572 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7711    2.6668   -1.6157 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  6  8  1  0
  3  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 14 16  1  0
  7 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20  7  1  0
M  END
>  <MOL_ID>
molbank-2015-M859-s002-mod

>  <DOI>
10.3390/M859

$$$$

File : molbank-2015-M858-s002.mol

 27 29  0  0  1  0  0  0  0  0999 V2000
    4.7278   -6.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7701   -6.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7509   -6.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7701   -7.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7278   -7.8763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7534   -8.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7933   -8.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8165   -7.8711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8165   -6.6896    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7933   -6.0989    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8393   -6.0991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7933   -4.9178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8622   -6.6896    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   11.8850   -6.0991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8622   -7.8707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9079   -6.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9308   -6.0991    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8161   -4.3272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8368   -2.5582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8165   -3.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8600   -3.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8434   -4.9203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8622   -4.3242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7936   -2.5555    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.1145   -3.1460    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7936   -1.6556    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0520   -2.1212    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0  0  0  0
  5  6  2  0  0  0  0
  2  3  1  0  0  0  0
  1  5  1  0  0  0  0
  4  2  2  0  0  0  0
  3  1  2  0  0  0  0
  9 10  1  0  0  0  0
  8  9  1  0  0  0  0
  7  8  1  0  0  0  0
  4  7  1  0  0  0  0
  2 10  1  0  0  0  0
  9 11  1  6  0  0  0
 10 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 18  1  0  0  0  0
 23 21  1  0  0  0  0
 22 23  2  0  0  0  0
 19 20  1  0  0  0  0
 21 19  2  0  0  0  0
 20 18  2  0  0  0  0
 18 22  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2015-M858-s002

>  <DOI>
10.3390/M858

$$$$

File : molbank-2015-M858-s002-mod.mol

 27 29  0  0  1  0  0  0  0  0999 V2000
    0.0984    1.0112   -0.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4812    1.2881   -0.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2076    1.8334   -0.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6417   -0.0812   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2589   -0.3618   -0.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5272   -0.9057   -0.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0085   -0.7126    0.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0075    0.2399   -0.3102 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9161    1.4615    0.4316 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6684    2.2170   -0.0296 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1591    2.3149    0.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8789    2.7204   -1.3503 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3549    1.5863    0.6159 N   0  0  3  0  0  0  0  0  0  0  0  0
    8.5798    2.2641    0.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3516    1.4083    2.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7861    1.3592    0.4299 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9528    2.0047    0.0062 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2589    3.8861   -1.6724 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7077    5.5667   -3.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3393    4.3816   -2.9655 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9960    6.2585   -2.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5395    4.5796   -0.7096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9099    5.7639   -1.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1154    3.6282   -4.0148 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.0517    4.3207   -5.2288 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4506    3.5121   -3.6137 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5643    2.3525   -4.1762 F   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0  0  0  0
  5  6  2  0  0  0  0
  2  3  1  0  0  0  0
  1  5  1  0  0  0  0
  4  2  2  0  0  0  0
  3  1  2  0  0  0  0
  9 10  1  0  0  0  0
  8  9  1  0  0  0  0
  7  8  1  0  0  0  0
  4  7  1  0  0  0  0
  2 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 18  1  0  0  0  0
 23 21  1  0  0  0  0
 22 23  2  0  0  0  0
 19 20  1  0  0  0  0
 21 19  2  0  0  0  0
 20 18  2  0  0  0  0
 18 22  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2015-M858-s002-mod

>  <DOI>
10.3390/M858

$$$$

File : molbank-2015-M857-s002.mol

 18 19  0  0  0  0  0  0  0  0999 V2000
   -2.0793   -0.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0793   -1.6450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3648   -2.0575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6504   -1.6450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6504   -0.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3648   -0.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0616   -0.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7736   -0.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8598   -1.6405    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6668   -1.8120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0793   -1.0975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5273   -0.4844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6504    0.0021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0616    0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6504    0.8243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7736    0.8243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4856    2.0575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7736    1.6464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12  8  2  0
  7 13  1  0
  7 14  1  0
 14 15  2  0
 14 16  1  0
 16 18  1  0
 17 18  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  16  17  18
M  SBL   1  1  17
M  SMT   1 OEt
M  SBV   1  17   -0.7120   -0.4111
M  END
>  <MOL_ID>
molbank-2015-M857-s002

>  <DOI>
10.3390/M857

$$$$

File : molbank-2015-M857-s002-mod.mol

 18 19  0  0  0  0  0  0  0  0999 V2000
   -0.0167    1.3781    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2084   -0.6789   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3960    0.0285   -0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3773    1.4107   -0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1710    2.0855    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    2.1819   -0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4805    3.4928    0.6956 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3467    3.9824    2.0860 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4554    5.5020    2.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    5.4980    1.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6430    4.4104    0.3472 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6844    1.4201    0.6380 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0905    2.4457   -1.4463 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2609    2.4753   -2.3243 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3848    2.6477   -1.7388 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2251    3.1012   -3.2680 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7151    2.8960   -3.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12  8  2  0
  7 13  1  0
  7 14  1  0
 14 15  2  0
 14 16  1  0
 16 18  1  0
 17 18  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  16  17  18
M  SBL   1  1  17
M  SMT   1 OEt
M  SBV   1  17   -0.7120   -0.4111
M  END
>  <MOL_ID>
molbank-2015-M857-s002-mod

>  <DOI>
10.3390/M857

$$$$

File : molbank-2015-M856-s001.mol

 21 24  0  0  0  0  0  0  0  0999 V2000
   -2.2300    1.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2300    0.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5155   -0.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8010    0.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8010    1.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5155    1.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1560   -0.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6483    0.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0063    0.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6483    1.5556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1560    1.7392    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2300   -0.9362    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5286   -1.2605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0714   -0.6392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7953   -2.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6047   -2.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1475   -1.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8809   -0.7986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1627    2.2006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9444    1.6373    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9444   -1.7929    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  5  1  0
  7 12  1  0
 12 13  1  0
 13 14  2  0
 14  8  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 14  1  0
 10 19  2  0
  1 20  1  0
 17 21  1  0
M  END
>  <MOL_ID>
molbank-2015-M856-s001

>  <DOI>
10.3390/M856

$$$$

File : molbank-2015-M856-s001-mod.mol

 21 24  0  0  0  0  0  0  0  0999 V2000
   -0.0167    1.3813    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2063   -0.6723   -0.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4104    0.0400   -0.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3957    1.4352   -0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1642    2.0936    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6681   -0.7334   -0.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7654   -0.3502   -0.8418 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8955    0.9536   -1.5889 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6809    2.0723   -0.5994 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5354    2.2155    0.0629 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9080   -1.9550    0.4578 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1554   -2.3953    0.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7444   -1.4081   -0.7163 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8524   -3.5564    0.4437 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1262   -3.6931   -0.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6970   -2.7279   -0.8960 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0340   -1.5733   -1.2346 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5783    2.8639   -0.4018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5341    2.2245    0.0214 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.4440   -3.0094   -1.5629 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  5  1  0
  7 12  1  0
 12 13  1  0
 13 14  2  0
 14  8  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 14  1  0
 10 19  2  0
  1 20  1  0
 17 21  1  0
M  END
>  <MOL_ID>
molbank-2015-M856-s001-mod

>  <DOI>
10.3390/M856

$$$$

File : molbank-2015-M855-s001.mol

 25 27  0  0  0  0  0  0  0  0999 V2000
   -3.9296    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9406   -1.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
  6 15  2  0
 15 16  1  0
 15 17  1  0
  3 18  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 12 19  1  6
 12 25  1  1
M  END
>  <MOL_ID>
molbank-2015-M855-s001

>  <DOI>
10.3390/M855

$$$$

File : molbank-2015-M855-s001-mod.mol

 25 27  0  0  0  0  0  0  0  0999 V2000
    0.2158    3.2049   -3.6984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1826    1.8528   -3.3232 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6428    0.8595   -3.7361 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0984    1.0463   -3.5711 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    2.3391   -3.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6161    3.4472   -3.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9870   -0.0141   -3.6878 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3515    0.2039   -3.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8286    1.4768   -3.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9518    2.5424   -3.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1884   -0.8588   -3.6612 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5135   -0.7351   -3.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1112    0.5826   -3.6532 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3023    1.7382   -3.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9555    4.6075   -2.6202 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0468    5.8016   -2.7597 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2496    4.7304   -1.8576 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1967   -0.1576   -4.2287 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3672   -1.9091   -3.6274 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7522   -3.2222   -3.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5931   -4.3785   -3.6153 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468   -5.3401   -4.3175 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5554   -5.3624   -4.5325 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9098   -6.4240   -4.9102 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4704   -0.7241   -1.6144 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
  6 15  2  0
 15 16  1  0
 15 17  1  0
  3 18  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 12 19  1  0
 12 25  1  0
M  END
>  <MOL_ID>
molbank-2015-M855-s001-mod

>  <DOI>
10.3390/M855

$$$$

File : molbank-2015-M854-s001.mol

 39 42  0  0  0  0  0  0  0  0999 V2000
    3.9195   -1.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0945   -1.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6820   -2.1385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0945   -2.8529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9195   -2.8529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3320   -2.1385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8570   -2.1385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0320   -2.1385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2070   -2.1385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2055   -1.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0305   -1.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4430   -2.1385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0305   -2.8529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2055   -2.8529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2055   -0.7120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2055    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2055    0.7120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0277    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0305    0.7120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4430    1.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0305    2.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2055    2.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2070    1.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0320    1.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8570    1.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6820    1.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0945    2.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9195    2.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3320    1.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9195    0.7120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0945    0.7120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6834    2.8529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6834   -3.5649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0945   -4.2769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8613   -3.5649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4502   -4.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9166    3.5649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0945    3.5649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6834    4.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 32 38  1  0
 37 38  2  0
 38 39  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  3  7  1  0
  7  8  3  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 10 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 17  1  0
 23 24  1  0
 24 25  3  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 27 32  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  33  34  35  36
M  SBL   1  1   1
M  SMT   1 ^CO2Me
M  SBV   1   1    0.4111    0.7120
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  3  37  38  39
M  SBL   2  1   5
M  SMT   2 ^Ac
M  SBV   2   5    0.4111   -0.7120
M  END
>  <MOL_ID>
molbank-2015-M854-s001

>  <DOI>
10.3390/M854

$$$$

File : molbank-2015-M854-s001-mod.mol

 39 42  0  0  0  0  0  0  0  0999 V2000
    1.2867    0.5736    2.8322 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1107   -0.6540    2.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1947   -1.2988    1.6294 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4647   -0.6835    1.6449 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6187    0.5599    2.2603 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5347    1.1776    2.8471 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0186   -2.5744    1.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8742   -3.6202    0.4894 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6980   -4.8958   -0.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7882   -5.5430   -0.7408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6049   -6.7784   -1.3445 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3554   -7.3676   -1.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2773   -6.7323   -0.7567 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4411   -5.5071   -0.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0488   -4.9465   -0.7339 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1415   -5.6836   -0.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4619   -5.0356   -0.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0383   -6.8832   -0.2819 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8962   -4.1670   -1.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1328   -3.5638   -1.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9525   -3.8131   -0.1659 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5439   -4.6676    0.8362 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2933   -5.2849    0.7602 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8629   -6.1730    1.7978 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5100   -6.9011    2.6485 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0795   -7.7892    3.6861 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8223   -8.4093    3.6087 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4165   -9.2674    4.6198 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2466   -9.5098    5.6973 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4877   -8.9001    5.7776 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9108   -8.0486    4.7794 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9848   -8.1630    2.5197 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6192   -1.3487    1.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5058   -2.4759    0.5769 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8013   -0.7071    0.9296 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8632   -1.3776    0.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9974  -10.1369    2.7454 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0967   -9.0979    2.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2270   -8.8522    0.9216 C   0  0  0  0  0  0  0  0  0  0  0  0
  4 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 32 38  1  0
 37 38  2  0
 38 39  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  3  7  1  0
  7  8  3  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 10 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 17  1  0
 23 24  1  0
 24 25  3  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 27 32  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  33  34  35  36
M  SBL   1  1   1
M  SMT   1 ^CO2Me
M  SBV   1   1    0.4111    0.7120
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  3  37  38  39
M  SBL   2  1   5
M  SMT   2 ^Ac
M  SBV   2   5    0.4111   -0.7120
M  END
>  <MOL_ID>
molbank-2015-M854-s001-mod

>  <DOI>
10.3390/M854

$$$$

File : molbank-2015-M853-s002.mol

 23 24  0  0  0  0  0  0  0  0  1 V2000
   12.4252   -8.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4252  -10.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2733   -8.3220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2733  -10.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1215   -8.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1215  -10.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5769   -8.3221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7287   -8.9872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5769  -10.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7286  -10.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8805   -8.3222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8806   -6.9923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0324   -8.9873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0326   -6.3274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1842   -8.3224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1843   -6.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9697   -8.3220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8810  -10.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7786  -11.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2732  -12.3120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2732   -6.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5768  -12.3120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1120   -9.7787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  1  1  0  0  0  0
  2  1  1  0  0  0  0
  9  2  2  0  0  0  0
 10  8  1  0  0  0  0
 10  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13 11  2  0  0  0  0
 14 12  2  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 16 15  2  0  0  0  0
  8 11  1  0  0  0  0
 17  5  2  0  0  0  0
 18  6  1  0  0  0  0
 19  6  1  0  0  0  0
 20  4  2  0  0  0  0
 21  3  1  0  0  0  0
 22  9  1  0  0  0  0
 23  8  1  4  0  0  0
M  END
>  <MOL_ID>
molbank-2015-M853-s002

>  <DOI>
10.3390/M853

$$$$

File : molbank-2015-M853-s002-mod.mol

 23 24  0  0  0  0  0  0  0  0  1 V2000
    0.2122    1.3799    0.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1372    1.9794    0.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3218    0.0061    0.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2006    1.0795   -0.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7780   -0.8366    0.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1935   -0.3258    0.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3131    2.1614    0.1790 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0803    4.0539    2.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3867    3.2897    0.3965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2438    4.2038    0.7563 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2762    4.9048    2.5858 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5415    4.3480    2.5922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1086    6.2434    2.8874 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6391    5.1298    2.9001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2063    7.0252    3.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4716    6.4685    3.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5917   -2.0385    0.1323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7523   -0.3047    1.5405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0539   -1.2378   -0.7605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0273    1.4430   -1.2634 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6974   -0.6058    0.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6467    3.7500    0.4200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0423    4.4761    3.0209 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  1  1  0  0  0  0
  2  1  1  0  0  0  0
  9  2  2  0  0  0  0
 10  8  1  0  0  0  0
 10  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13 11  2  0  0  0  0
 14 12  2  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 16 15  2  0  0  0  0
  8 11  1  0  0  0  0
 17  5  2  0  0  0  0
 18  6  1  0  0  0  0
 19  6  1  0  0  0  0
 20  4  2  0  0  0  0
 21  3  1  0  0  0  0
 22  9  1  0  0  0  0
 23  8  1  4  0  0  0
M  END
>  <MOL_ID>
molbank-2015-M853-s002-mod

>  <DOI>
10.3390/M853

$$$$

File : molbank-2015-M852-s002.mol

 30 33  0  0  0  0  0  0  0  0999 V2000
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  8  1  0
 14 15  2  0
 15 16  1  0
 16 12  2  0
 14 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
  6 21  1  0
 20 22  1  0
 13 23  2  0
 10 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
M  END
>  <MOL_ID>
molbank-2015-M852-s002

>  <DOI>
10.3390/M852

$$$$

File : molbank-2015-M852-s002-mod.mol

 30 33  0  0  0  0  0  0  0  0999 V2000
    0.0916    0.6075    0.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1518   -0.4449    0.9540 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3250   -0.7185    1.6385 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4457    0.0567    1.4355 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3997    1.1259    0.5339 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2080    1.3989   -0.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0201   -0.0981    0.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    1.4011    0.3548 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5901    1.9576    0.3121 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9956   -0.5213   -0.5529 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3092    0.1038   -0.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1622    1.6077   -0.4694 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0542    2.2201    0.3005 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8514    0.6936   -1.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1638    1.7193   -1.8655 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9929    2.3460   -1.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9489    0.1111   -1.8022 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3761    0.5361   -3.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7069    1.5474   -3.7119 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6008    2.1461   -3.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1501    2.4324   -1.0347 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9428    3.1394   -3.7795 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1496    3.3074    0.8442 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1099   -1.9852   -0.5950 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9444   -2.3900   -1.7828 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2983   -2.6231   -1.6291 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0637   -2.9943   -2.7187 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4752   -3.1330   -3.9618 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1212   -2.9008   -4.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3549   -2.5337   -3.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  8  1  0
 14 15  2  0
 15 16  1  0
 16 12  2  0
 14 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
  6 21  1  0
 20 22  1  0
 13 23  2  0
 10 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
M  END
>  <MOL_ID>
molbank-2015-M852-s002-mod

>  <DOI>
10.3390/M852

$$$$

File : molbank-2015-M851-s002.mol

 19 18  0  0  0  0  0  0  0  0  3 V2000
    1.8032    1.4032    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8032    2.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7811    3.1676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7811    4.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8032    4.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9578    4.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9358    4.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4427    2.3759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6082    3.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3592    2.9033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0537    4.0394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9136    4.3438    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.8917    4.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8696    4.3438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8473    6.1081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8473    4.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8252    4.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8252    3.1676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2500    3.4582    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  2 18  2  0
 18 17  1  0
 17  5  2  0
  5  4  1  0
  4  3  2  0
  3  2  1  0
  2  1  1  0
 17 16  1  0
 16 14  1  0
 14 13  1  0
 13 12  1  0
 12  7  1  0
  7  6  1  0
 12  9  1  0
  9  8  1  0
 12 11  1  0
 11 10  1  0
 16 15  2  0
M  CHG  1  12   1
M  CHG  1  19  -1
M  END
>  <MOL_ID>
molbank-2015-M851-s002

>  <DOI>
10.3390/M851

$$$$

File : molbank-2015-M851-s002-mod.mol

 19 18  0  0  0  0  0  0  0  0  3 V2000
   -2.6356    1.5608   -0.6839 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0088    0.9762   -0.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0489    1.8701   -0.5134 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3474    1.4125   -0.3809 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5971    0.0609   -0.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0250   -4.0124   -0.8877 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8318   -3.8317   -1.8282 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4210   -5.3925   -1.8169 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5532   -4.4562   -2.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641   -6.5128   -2.7067 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0802   -6.0478   -1.3005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6989   -4.6297   -1.3408 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.3303   -4.1833    0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0617   -2.7432   -0.0089 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1287   -3.0826   -0.1470 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7972   -2.2951   -0.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5363   -0.8457   -0.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7722   -0.3785   -0.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0250    6.8701    5.0093 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  2 18  2  0
 18 17  1  0
 17  5  2  0
  5  4  1  0
  4  3  2  0
  3  2  1  0
  2  1  1  0
 17 16  1  0
 16 14  1  0
 14 13  1  0
 13 12  1  0
 12  7  1  0
  7  6  1  0
 12  9  1  0
  9  8  1  0
 12 11  1  0
 11 10  1  0
 16 15  2  0
M  CHG  1  12   1
M  CHG  1  19  -1
M  END
>  <MOL_ID>
molbank-2015-M851-s002-mod

>  <DOI>
10.3390/M851

$$$$

File : molbank-2015-M850-s002.mol

 57 63  0  0  0  0  0  0  0  0  1 V2000
    5.3411    1.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1672    2.0720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7969   13.9221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0273   12.8352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4315   11.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2012   12.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1447   12.4362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3185   11.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0498    2.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2237    1.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4540    0.6411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5105    0.2971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8949    1.9395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4422    0.9244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3366    1.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1063    2.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5488    8.8072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8960    9.7068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5488   10.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6053   10.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6053    9.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6037    8.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0687    2.6824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0687    3.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1245    4.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6020    9.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6680   13.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4936   12.7054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2572   11.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3941   12.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3567   12.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1822   10.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0453   10.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0828   10.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7835    9.7424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1778    8.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1045    9.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1059    8.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4299   10.1540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2955    5.3225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1829   10.2097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1033    7.5984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1073    9.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1451    8.5431    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1829    9.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1243    5.8256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5642    7.5429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1232    5.3755    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4301    9.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2586    5.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2586    9.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2208    8.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2208    7.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2586    6.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2964    7.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2964    8.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5643    8.5429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
 10  2  1  0
  4  3  1  0
  6  4  1  0
 19  8  2  0
  8  7  1  0
  7  6  2  0
  6  5  1  0
  5 20  2  0
 15 12  2  0
 12 11  1  0
 11 10  2  0
 10  9  1  0
  9 16  2  0
 23 16  1  0
 16 15  1  0
 15 14  1  0
 14 13  1  0
 13 23  2  0
 21 20  1  0
 20 19  1  0
 19 18  1  0
 18 17  1  0
 17 21  2  0
 22 21  1  0
 26 22  1  0
 24 23  1  0
 25 24  1  0
 48 25  1  0
 57 26  1  0
 28 27  1  0
 31 28  1  0
 33 32  2  0
 32 31  1  0
 31 30  2  0
 30 29  1  0
 29 34  2  0
 37 36  2  0
 36 35  1  0
 35 34  1  0
 34 33  1  0
 33 37  1  0
 38 37  1  0
 43 38  1  0
 49 39  2  0
 50 40  2  0
 45 41  2  0
 44 42  1  0
 44 43  1  0
 45 44  1  0
 52 45  1  0
 48 46  1  0
 57 47  1  0
 57 49  1  0
 50 48  1  0
 56 49  1  0
 54 50  1  0
 56 55  1  0
 55 54  2  0
 54 53  1  0
 53 52  2  0
 52 51  1  0
 51 56  2  0
M  END
>  <MOL_ID>
molbank-2015-M850-s002

>  <DOI>
10.3390/M850

$$$$

File : molbank-2015-M850-s002-mod.mol

 57 63  0  0  0  0  0  0  0  0  1 V2000
   -0.0173    1.4248    0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7004  -17.8849   10.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9792  -17.0198    9.1717 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5087  -15.5280    8.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1784  -16.3785    9.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678  -16.5817   10.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2861  -15.9398   10.2519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2514   -2.0177    0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2011   -0.6379    0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3771    0.1072    0.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6039   -0.5186    0.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2463   -4.0820    0.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7263   -2.8010    0.0344 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6760   -1.9073    0.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4897   -2.6629    0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5940  -13.6345    7.7849 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7547  -14.3120    8.9625 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6376  -15.0793    9.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7412  -14.8719    8.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3998  -13.9286    7.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8422  -13.3900    5.9545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9040   -4.0680    0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9954   -5.2702   -0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5741   -5.6083    1.4264 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9573  -12.1767    6.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248  -11.8552   -5.3193 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5292  -11.9054   -4.2069 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5766  -14.7756   -5.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5261  -13.7784   -5.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5848  -12.8838   -4.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6887  -12.9868   -3.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7215  -13.9937   -3.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6648  -14.8959   -4.2677 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6251  -15.7657   -4.0145 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0302  -15.4450   -2.8250 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6446  -14.3847   -2.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2929  -13.7218   -0.9702 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3195  -10.0427    6.0580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4758   -6.7240    3.6221 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7612  -10.3797   -0.9933 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3806  -12.2375    0.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3643  -12.5347   -1.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0224  -11.8903    0.0362 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2101  -10.8149    0.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4646   -7.2039    0.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6411  -12.0801    4.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6908   -6.7770    1.4123 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6026  -10.5779    5.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1924   -7.2590    2.5680 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3804  -10.6630    2.5270 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8649  -10.1644    1.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0246   -9.0519    1.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6992   -8.4386    2.5538 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2148   -8.9372    3.7494 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0554  -10.0494    3.7360 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4152  -11.6530    4.9911 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
 10  2  1  0
  4  3  1  0
  6  4  1  0
 19  8  2  0
  8  7  1  0
  7  6  2  0
  6  5  1  0
  5 20  2  0
 15 12  2  0
 12 11  1  0
 11 10  2  0
 10  9  1  0
  9 16  2  0
 23 16  1  0
 16 15  1  0
 15 14  1  0
 14 13  1  0
 13 23  2  0
 21 20  1  0
 20 19  1  0
 19 18  1  0
 18 17  1  0
 17 21  2  0
 22 21  1  0
 26 22  1  0
 24 23  1  0
 25 24  1  0
 48 25  1  0
 57 26  1  0
 28 27  1  0
 31 28  1  0
 33 32  2  0
 32 31  1  0
 31 30  2  0
 30 29  1  0
 29 34  2  0
 37 36  2  0
 36 35  1  0
 35 34  1  0
 34 33  1  0
 33 37  1  0
 38 37  1  0
 43 38  1  0
 49 39  2  0
 50 40  2  0
 45 41  2  0
 44 42  1  0
 44 43  1  0
 45 44  1  0
 52 45  1  0
 48 46  1  0
 57 47  1  0
 57 49  1  0
 50 48  1  0
 56 49  1  0
 54 50  1  0
 56 55  1  0
 55 54  2  0
 54 53  1  0
 53 52  2  0
 52 51  1  0
 51 56  2  0
M  END
>  <MOL_ID>
molbank-2015-M850-s002-mod

>  <DOI>
10.3390/M850

$$$$

File : molbank-2015-M849-s002.mol

 23 25  0  0  0  0  0  0  0  0999 V2000
   10.8575   -1.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8575   -4.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0078   -5.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9327    1.0006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4326   -0.0375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4326   -5.6292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792   -1.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2486   -2.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8944   -0.4241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0078   -1.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4639   -3.9618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6451   -2.1292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6451   -3.5292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4326   -1.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4326   -4.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5021   -0.2787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0078   -4.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2202   -2.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2202   -3.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6410   -2.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4639   -1.6966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7953   -2.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7953   -3.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 17  1  0  0  0  0
  4 16  1  0  0  0  0
  5 14  2  0  0  0  0
  6 15  2  0  0  0  0
  7  8  1  0  0  0  0
  7 16  2  0  0  0  0
  8 20  2  0  0  0  0
  9 16  1  0  0  0  0
  9 21  2  0  0  0  0
 10 18  2  0  0  0  0
 10 22  1  0  0  0  0
 11 20  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 17 19  2  0  0  0  0
 17 23  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
>  <MOL_ID>
molbank-2015-M849-s002

>  <DOI>
10.3390/M849

$$$$

File : molbank-2015-M849-s002-mod.mol

 23 25  0  0  0  0  0  0  0  0999 V2000
   -0.0176    1.4478    0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6930   -0.6998   -4.3049 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0099   -4.7546   -3.4671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0268   -6.5474    3.7178 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0927    0.0713   -1.9303 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2132   -1.5596   -4.2550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9803   -7.7289    1.8868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3030   -7.7264    0.6872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0156   -5.3236    1.9041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0968   -2.8461   -0.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6929   -6.2288   -1.1046 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1721   -1.5020   -3.2124 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6007   -0.6020   -1.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8833   -1.8860   -3.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3385   -6.5309    2.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3408   -4.0881   -2.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6586   -2.0743   -1.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2856   -2.7036   -2.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0300   -6.5217    0.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3308   -5.3135    0.6910 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1547   -4.2350   -0.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7785   -4.8632   -1.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 17  1  0  0  0  0
  4 16  1  0  0  0  0
  5 14  2  0  0  0  0
  6 15  2  0  0  0  0
  7  8  1  0  0  0  0
  7 16  2  0  0  0  0
  8 20  2  0  0  0  0
  9 16  1  0  0  0  0
  9 21  2  0  0  0  0
 10 18  2  0  0  0  0
 10 22  1  0  0  0  0
 11 20  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 17 19  2  0  0  0  0
 17 23  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
>  <MOL_ID>
molbank-2015-M849-s002-mod

>  <DOI>
10.3390/M849

$$$$

File : molbank-2015-M848-s002.mol

 36 38  0  0  0  0  0  0  0  0999 V2000
   -0.7122    2.5267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7122    1.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0023    1.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7168    1.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7168    2.5267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0023    2.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0023    3.7614    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0023    0.4670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7099    0.0562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7099   -0.7660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0023   -1.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4215   -1.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1359   -0.7648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8504   -1.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8504   -2.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1359   -2.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4215   -2.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5626   -2.4132    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.7660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.0562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4261   -1.1773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4261    0.4670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4261    1.2892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1382    0.0562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5626    0.0562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8504    0.4670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4215    0.4670    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.4215    1.2892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1336    0.0562    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0023   -1.9995    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.7099   -2.4103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.4103    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8502   -3.7614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1381   -3.3503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1381   -2.5281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4261   -2.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  3  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 15 18  1  0
 11 19  1  0
 19 20  2  0
 20  8  1  0
 19 21  1  0
 20 22  1  0
 22 23  2  0
 22 24  1  0
 24 26  1  0
 25 26  1  0
  9 27  1  0
 27 28  2  0
 27 29  1  0
 11 30  1  0
 30 31  2  0
 30 32  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 21 36  1  0
M  CHG  4  27   1  29  -1  30   1  32  -1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  5  22  23  24  25  26
M  SBL   1  1  24
M  SMT   1 CO2Et
M  SBV   1  24   -0.7116   -0.4108
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  3  27  28  29
M  SBL   2  1  29
M  SMT   2 ^NO2
M  SBV   2  29    0.7116   -0.4108
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  3  30  31  32
M  SBL   3  1  32
M  SMT   3 NO2
M  SBV   3  32    0.0000    0.8222
M  STY  1   4 SUP
M  SLB  1   4   4
M  SAL   4  4  33  34  35  36
M  SBL   4  1  38
M  SMT   4 n-Bu
M  SBV   4  38    0.0000    0.9396
M  END
>  <MOL_ID>
molbank-2015-M848-s002

>  <DOI>
10.3390/M848

$$$$

File : molbank-2015-M848-s002-mod.mol

 36 38  0  0  0  0  0  0  0  0999 V2000
   -0.6783    1.1146    0.5422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4984   -0.2498    0.4441 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7739   -0.7672    0.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8581    0.0985    0.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6669    1.4612    0.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4016    1.9695    0.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1474    3.8383    0.5388 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.9733   -2.2318    0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3905   -2.9398   -0.9431 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5781   -4.3181   -1.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3502   -4.9925   -0.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0483   -5.0692   -2.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7491   -5.6906   -3.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1614   -6.3886   -4.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2177   -6.4724   -4.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0142   -5.8572   -3.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4364   -5.1612   -2.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0164   -7.4302   -5.6602 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.9394   -4.2979    0.9448 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7607   -2.9090    1.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7089   -4.9738    1.8828 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3826   -2.1669    2.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4993   -1.7045    2.0250 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7149   -1.9988    3.3150 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4842   -1.1685    5.5926 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3907   -1.2552    4.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4324   -2.2313   -1.9492 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0885   -1.7798   -2.9533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6304   -2.0999   -1.7728 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.5423   -6.4558   -0.2152 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.5372   -6.8986   -0.7607 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7054   -7.2171    0.2361 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.7970   -7.2835    6.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9040   -6.6341    5.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7702   -6.1184    4.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8772   -5.4690    2.9877 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  3  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 15 18  1  0
 11 19  1  0
 19 20  2  0
 20  8  1  0
 19 21  1  0
 20 22  1  0
 22 23  2  0
 22 24  1  0
 24 26  1  0
 25 26  1  0
  9 27  1  0
 27 28  2  0
 27 29  1  0
 11 30  1  0
 30 31  2  0
 30 32  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 21 36  1  0
M  CHG  4  27   1  29  -1  30   1  32  -1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  5  22  23  24  25  26
M  SBL   1  1  24
M  SMT   1 CO2Et
M  SBV   1  24   -0.7116   -0.4108
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  3  27  28  29
M  SBL   2  1  29
M  SMT   2 ^NO2
M  SBV   2  29    0.7116   -0.4108
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  3  30  31  32
M  SBL   3  1  32
M  SMT   3 NO2
M  SBV   3  32    0.0000    0.8222
M  STY  1   4 SUP
M  SLB  1   4   4
M  SAL   4  4  33  34  35  36
M  SBL   4  1  38
M  SMT   4 n-Bu
M  SBV   4  38    0.0000    0.9396
M  END
>  <MOL_ID>
molbank-2015-M848-s002-mod

>  <DOI>
10.3390/M848

$$$$

File : molbank-2015-M847-s002.mol

 54 61  0  0  0  0  0  0  0  0999 V2000
   -5.6869   -0.5329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6869   -1.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9736   -1.7706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2630   -1.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2630   -0.5329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9736   -0.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5497   -1.7706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8393   -1.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8393   -0.5329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5497   -0.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1315   -0.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1315    0.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8393    1.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5497    0.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3551   -0.3753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8795    0.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3551    0.9396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2630    0.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1315    1.5184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4002   -1.7706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9426    1.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3551    2.3664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1176    1.6529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1136   -1.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1136   -0.5329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8269   -1.7706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5522   -0.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6525    0.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9935    1.2977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2399    0.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1397    0.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7930   -0.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5810    1.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8276    1.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7274    0.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3805   -0.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9738    0.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8764   -0.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5268   -1.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2831   -0.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2347    0.3552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6819   -0.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0742   -0.9512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0394   -0.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7732   -1.6216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4117    1.1258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5787   -1.6216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8994   -2.3664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2407   -1.5070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0706    0.6274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9703   -0.1920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8269    0.9396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0831    0.0687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3294    0.7820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  4  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  0
 11 15  1  0
 15 16  1  0
 16 17  1  0
 12 17  1  0
  5 18  1  1
 12 19  1  1
  2 20  1  1
 21 17  1  1
 21 22  1  0
 21 23  2  0
 20 24  1  0
 24 25  2  0
 24 26  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 27 32  1  0
 30 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 31 36  1  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 36 40  1  0
 37 41  1  0
 41 42  1  0
 42 43  1  0
 38 43  1  0
 31 44  1  1
 38 45  1  1
 28 46  1  1
 47 43  1  1
 47 48  1  0
 47 49  2  0
 46 50  1  0
 50 51  2  0
 50 52  1  0
 42 53  1  6
 16 53  1  6
 53 54  1  0
M  END
>  <MOL_ID>
molbank-2015-M847-s002

>  <DOI>
10.3390/M847

$$$$

File : molbank-2015-M847-s002-mod.mol

 54 61  0  0  0  0  0  0  0  0999 V2000
    8.5441    0.5913    0.4512 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3586   -0.6904    0.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8029   -0.9347   -1.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7801    0.3987   -1.8280 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2787    1.5978   -1.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3482    1.8456    0.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3366    0.4416   -3.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2181    1.7129   -3.8412 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1201    2.8772   -2.8432 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3825    2.8258   -1.9774 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9471    4.1938   -3.5298 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1845    5.1091   -3.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4637    5.3882   -1.9571 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5623    4.0863   -1.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6631    4.2032   -5.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1153    5.6097   -5.5061 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    6.3166   -4.2519 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6906    1.3089   -0.5499 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4194    4.5417   -4.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4969   -0.6536    1.2388 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6705    7.1445   -3.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4178    8.5626   -4.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0368    6.6755   -2.6427 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9271   -1.8279    1.7264 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3680   -2.8527    1.4147 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1073   -1.8681    2.6626 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2785    8.6738  -14.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094    7.6647  -15.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7475    6.2639  -14.8036 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1430    6.2207  -13.4108 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8165    6.9129  -13.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0079    8.4035  -13.4580 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7866    5.6077  -12.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3096    5.5489  -11.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3747    6.7472  -10.8142 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2384    6.6211  -11.8333 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8787    6.8155   -9.4056 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3721    6.5043   -9.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5822    7.4983  -10.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0892    7.5668  -11.5312 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5072    5.8900   -8.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4382    5.7792   -7.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2100    6.5976   -7.7400 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8188    6.3571  -14.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0243    5.0615   -9.6642 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4010    7.6626  -16.3085 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2565    8.0050   -7.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2382    8.4753   -6.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1100    8.7627   -7.6238 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6773    7.3491  -17.5841 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8106    7.0853  -17.9095 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5740    7.3263  -18.6103 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9565    6.3650   -6.0009 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9090    6.4447   -4.9826 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  4  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  0
 11 15  1  0
 15 16  1  0
 16 17  1  0
 12 17  1  0
  5 18  1  0
 12 19  1  0
  2 20  1  0
 21 17  1  0
 21 22  1  0
 21 23  2  0
 20 24  1  0
 24 25  2  0
 24 26  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 27 32  1  0
 30 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 31 36  1  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 36 40  1  0
 37 41  1  0
 41 42  1  0
 42 43  1  0
 38 43  1  0
 31 44  1  0
 38 45  1  0
 28 46  1  0
 47 43  1  0
 47 48  1  0
 47 49  2  0
 46 50  1  0
 50 51  2  0
 50 52  1  0
 42 53  1  0
 16 53  1  0
 53 54  1  0
M  END
>  <MOL_ID>
molbank-2015-M847-s002-mod

>  <DOI>
10.3390/M847

$$$$

File : molbank-2015-M846-s001.mol

 37 39  0  0  0  0  0  0  0  0999 V2000
   -1.7798    2.8114   -0.7473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5308    1.4936   -0.7954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3625    0.9926   -0.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5583    1.8501    0.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2846    3.1659    0.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8787    3.6903   -0.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1719   -0.2613   -0.4246 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9304   -0.7088   -0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9043    0.0478    0.4951 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7351    1.3704    0.5763 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3174   -2.1584    0.0006 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7473   -2.1412    0.3677 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0612   -0.8085    0.8953 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0601    5.0506   -0.1822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2853    5.5995   -0.6090 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1062   -0.9111    2.3114 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5388   -2.8899    1.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5736   -3.5910    0.7325 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9371   -2.8236    2.2348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0213   -3.6742   -0.5924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3701   -4.3899   -0.6037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7595    3.1484   -1.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3050    0.8184   -1.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0386    3.8649    0.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5307    2.0076    0.9917 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2319   -2.6255   -1.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9588   -2.8531    1.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0413   -0.4414    0.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2365    6.7008   -0.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4379    5.4086   -1.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1232    5.1995    0.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2776   -1.3240    2.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1511   -2.6547   -1.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2899   -4.2633   -1.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7621   -4.4863   -1.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2845   -5.4155   -0.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1267   -3.8314   -0.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  1  6  1  0
  1 22  1  0
  3  2  1  0
  2 23  1  0
  3  4  2  0
  3  7  1  0
  5  4  1  0
 10  4  1  0
  6  5  2  0
  5 24  1  0
  6 14  1  0
  7  8  2  0
  8  9  1  0
 11  8  1  0
  9 10  2  0
  9 13  1  0
 10 25  1  0
 12 11  1  0
 11 17  1  0
 11 26  1  0
 12 13  1  0
 12 27  1  0
 13 16  1  0
 13 28  1  0
 14 15  1  0
 15 29  1  0
 15 30  1  0
 15 31  1  0
 16 32  1  0
 17 18  1  0
 17 19  2  0
 18 20  1  0
 20 21  1  0
 20 33  1  0
 20 34  1  0
 21 35  1  0
 21 36  1  0
 21 37  1  0
M  END
>  <MOL_ID>
molbank-2015-M846-s001

>  <DOI>
10.3390/M846

$$$$

File : molbank-2015-M846-s001-mod.mol

 37 39  0  0  0  0  0  0  0  0999 V2000
   -0.0164    1.3554    0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2317   -0.6872   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4357    0.0601   -0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3841    1.4624   -0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1720    2.0925    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2774   -2.0224   -0.0213 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4182   -2.6716   -0.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6385   -1.9919   -0.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6638   -0.6283   -0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7150   -4.1567   -0.0417 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1214   -4.2833   -0.4841 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7505   -3.0156   -0.0504 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1206    3.4504    0.0089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1763    4.0504    0.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3026   -3.1613    1.2595 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5519   -4.7283    1.3431 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3272   -5.0188    1.8094 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5237   -4.9249    2.0338 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2457   -5.5664    3.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2188   -5.8320    3.5061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9636    1.8742    0.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9250   -0.5581    0.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2967    2.0399   -0.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6006   -0.0911   -0.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0533   -4.6682   -0.7408 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5677   -5.0762   -0.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5266   -2.7196   -0.7562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7299    3.7408   -0.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7137    3.7325    0.9169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0745    5.1357    0.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0215   -3.8058    1.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8058   -6.5003    3.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6677   -4.8542    3.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2800   -6.2431    4.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7789   -4.8981    3.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6408   -6.5442    2.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  1  6  1  0
  1 22  1  0
  3  2  1  0
  2 23  1  0
  3  4  2  0
  3  7  1  0
  5  4  1  0
 10  4  1  0
  6  5  2  0
  5 24  1  0
  6 14  1  0
  7  8  2  0
  8  9  1  0
 11  8  1  0
  9 10  2  0
  9 13  1  0
 10 25  1  0
 12 11  1  0
 11 17  1  0
 11 26  1  0
 12 13  1  0
 12 27  1  0
 13 16  1  0
 13 28  1  0
 14 15  1  0
 15 29  1  0
 15 30  1  0
 15 31  1  0
 16 32  1  0
 17 18  1  0
 17 19  2  0
 18 20  1  0
 20 21  1  0
 20 33  1  0
 20 34  1  0
 21 35  1  0
 21 36  1  0
 21 37  1  0
M  END
>  <MOL_ID>
molbank-2015-M846-s001-mod

>  <DOI>
10.3390/M846

$$$$

File : molbank-2015-M845-s002.mol

 36 39  0  0  0  0  0  0  0  0999 V2000
   -2.1921    1.2442   -0.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8113    0.7257   -1.7275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9469    1.1351   -2.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7906   -0.4047   -2.8415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2373   -0.7321   -3.9861 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1644    1.0323    2.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5224    1.7708    3.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5117    0.5871    0.5563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4507    5.0057    2.8438 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0562    3.3934    2.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2590    3.0987    2.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0462    2.1325    1.4521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5498    1.0053    1.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2853    2.5267    0.9993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6366    4.1980    1.5168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4393    4.5301    1.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7524    5.3713    2.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2821    6.5025    2.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1921   -1.2442    0.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8114   -0.7257    1.7276 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9470   -1.1351    2.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7908    0.4047    2.8417 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2373    0.7321    3.9861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1644   -1.0323   -2.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5224   -1.7708   -3.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5119   -0.5871   -0.5562 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4508   -5.0057   -2.8437 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0563   -3.3934   -2.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2590   -3.0987   -2.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0462   -2.1325   -1.4520 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5499   -1.0053   -1.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2854   -2.5267   -0.9991 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6366   -4.1980   -1.5166 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4393   -4.5301   -1.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7524   -5.3713   -2.4204 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2822   -6.5025   -2.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  8  2  0
  1 14  1  0
  2  3  1  0
  2  4  2  0
  4  5  1  0
  4 24  1  0
  6  7  1  0
  6  8  1  0
  6 22  2  0
  8 26  1  0
  9 10  1  0
  9 17  2  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 19 20  2  0
 19 26  1  0
 19 32  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 24 25  1  0
 24 26  2  0
 27 28  1  0
 27 35  2  0
 28 29  1  0
 28 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
M  END
>  <MOL_ID>
molbank-2015-M845-s002

>  <DOI>
10.3390/M845

$$$$

File : molbank-2015-M845-s002-mod.mol

 36 39  0  0  0  0  0  0  0  0999 V2000
   -0.0167    1.3798    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9289   -0.5514    0.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2070   -0.6964   -0.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1989   -1.7764   -0.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2349    3.4915    0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3095    4.0483    0.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2084    2.0894    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6852    3.4609    0.0387 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4993    2.5053   -0.8519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2851    2.2726   -1.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3151    1.7994   -0.8966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1695    1.0189   -1.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3048    2.1106    0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5450    3.1310    0.9462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7912    3.4025    1.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7590    3.7856    0.9205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9538    4.5747    1.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6506    2.0765   -0.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6320    3.4603   -0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5630    4.0076   -0.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4270    4.1528    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4352    5.2327    0.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3991   -0.0350   -0.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3245   -0.5917   -0.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4253    1.3671   -0.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3186   -0.0051   -0.0657 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1207    0.9601   -0.9432 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8967    1.2003   -1.6549 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9361    1.6665   -0.9639 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7806    2.4549   -1.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9385    1.3455   -0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1913    0.3151    0.8748 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4475    0.0359    1.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4046   -0.3392    0.8253 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6091   -1.1360    1.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  8  2  0
  1 14  1  0
  2  3  1  0
  2  4  2  0
  4  5  1  0
  4 24  1  0
  6  7  1  0
  6  8  1  0
  6 22  2  0
  8 26  1  0
  9 10  1  0
  9 17  2  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 19 20  2  0
 19 26  1  0
 19 32  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 24 25  1  0
 24 26  2  0
 27 28  1  0
 27 35  2  0
 28 29  1  0
 28 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
M  END
>  <MOL_ID>
molbank-2015-M845-s002-mod

>  <DOI>
10.3390/M845

$$$$

File : molbank-2015-M844-s002.mol

 77 86  0  0  0  0  0  0  0  0  1 V2000
    9.5834    7.3221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4920   10.3624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0661    2.4619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5197    9.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4575    0.6412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6381    5.7079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1768    2.4960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619    1.5516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8724    1.5857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3979    2.5646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9426    6.6181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0532    6.6526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5788    7.6315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9938    8.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2707   10.2936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3303    8.3700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6346    9.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1602   10.2593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1876    9.4523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2982    9.4865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8833    8.5419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3576    7.5627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2469    7.5284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0260    7.4598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6620    8.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5513    8.4387    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9663    9.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8557    9.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3383    4.4881    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8128    3.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7023    3.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1173    4.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6428    5.3984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7534    5.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3896    6.4462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2790    6.4118    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6940    7.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2197    8.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8194   14.1080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8197    8.3344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4865    4.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4858   17.9568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1531    6.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1526   16.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8197    7.3719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2642    6.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8198    5.4474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9309    5.4475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9303   16.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8192   16.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2637   16.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8193   15.0700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9308   10.2590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   11.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9307   12.1835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5974   11.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4863   11.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1531    7.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5976    6.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4864    6.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9308    7.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4864    8.3342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5975    8.3343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5974   10.2588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1530    9.2966    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    9.2966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8197   10.2589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4861   14.1078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9305   15.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4860   16.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5971   16.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1527   15.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5973   12.1833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5972   14.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1528   13.1456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2639   13.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8196   12.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 56 18  1  0
 37  1  2  0
 27  2  2  0
  7  3  1  0
 14  4  1  0
  9  5  1  0
 12  6  1  0
 30 10  1  0
 10  9  2  0
  9  8  1  0
  8  7  2  0
  7 31  1  0
 21 14  1  0
 14 13  2  0
 13 12  1  0
 12 11  2  0
 11 22  1  0
 18 17  1  0
 17 38  2  0
 38 16  1  0
 16 28  2  0
 28 15  1  0
 15 18  2  0
 25 23  1  0
 23 22  2  0
 22 21  1  0
 21 20  2  0
 20 19  1  0
 19 25  2  0
 26 24  1  0
 26 25  1  0
 27 26  1  0
 28 27  1  0
 34 33  1  0
 33 32  2  0
 32 31  1  0
 31 30  2  0
 30 29  1  0
 29 34  2  0
 36 34  1  0
 36 35  1  0
 37 36  1  0
 38 37  1  0
 76 39  2  0
 66 40  2  0
 48 41  1  0
 49 42  1  0
 46 43  1  0
 51 44  1  0
 60 48  1  0
 48 47  2  0
 47 46  1  0
 46 45  2  0
 45 61  1  0
 69 52  1  0
 52 51  2  0
 51 50  1  0
 50 49  2  0
 49 70  1  0
 57 55  1  0
 55 77  2  0
 77 54  1  0
 54 67  2  0
 67 53  1  0
 53 57  2  0
 57 56  1  0
 63 62  1  0
 62 61  2  0
 61 60  1  0
 60 59  2  0
 59 58  1  0
 58 63  2  0
 65 63  1  0
 65 64  1  0
 66 65  1  0
 67 66  1  0
 74 72  1  0
 72 71  2  0
 71 70  1  0
 70 69  2  0
 69 68  1  0
 68 74  2  0
 75 73  1  0
 75 74  1  0
 76 75  1  0
 77 76  1  0
M  END
>  <MOL_ID>
molbank-2015-M844-s002

>  <DOI>
10.3390/M844

$$$$

File : molbank-2015-M844-s002-mod.mol

 77 86  0  0  0  0  0  0  0  0  1 V2000
    0.2523    0.0021   -6.4335 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5928   -6.9091   -7.9134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2418    2.4537    0.3951 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4657  -11.9708   -2.6936 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0363    5.5399   -3.5289 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9462  -13.1448   -7.5299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1499    2.6842   -1.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1012    3.9507   -1.6044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0160    4.1370   -2.9810 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0195    3.1247   -3.8145 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7068  -10.8361   -6.8038 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7786  -12.0994   -6.4576 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7037  -12.5005   -5.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5506  -11.5643   -4.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6898   -4.2982   -8.8932 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3434   -3.5770   -6.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5740   -1.9589   -8.3924 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7266   -2.9816   -9.3074 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2525   -7.9022   -3.9971 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3182   -9.1920   -3.5605 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4748  -10.2126   -4.5187 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5582   -9.8706   -5.8908 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4869   -8.5867   -6.2580 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0914   -5.5979   -5.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3410   -7.6265   -5.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2726   -6.3076   -5.7998 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4581   -6.0142   -7.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4977   -4.6041   -7.5436 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0130    0.8391   -4.2402 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0245    1.8613   -3.3789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1061    1.6034   -1.9884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1462    0.2707   -1.5341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0994   -0.7281   -2.4608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0137   -0.4100   -3.8228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0674   -2.3587   -4.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0333   -1.4376   -4.7569 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2188   -1.1545   -6.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3816   -2.2506   -7.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7400   -5.7883  -12.1923 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3989    1.1230  -10.7129 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2965    5.3730  -10.7241 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8770   -8.9575  -14.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9286    6.9033   -8.8322 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4548  -11.2806  -14.6769 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2107    4.6530   -9.7103 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7596    5.8199   -9.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0882    6.0849   -9.7882 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8554    5.1129  -10.3681 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3833   -8.9607  -14.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6382  -10.0706  -14.5473 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2602  -10.0484  -14.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6432   -8.9840  -13.8989 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0247   -1.2966  -10.9207 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1347   -2.2819  -11.5595 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1400   -3.6359  -11.4221 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9348   -2.6593  -10.7648 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4097   -2.5267  -11.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3512    1.6302  -11.4346 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9899    2.8147  -11.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2625    3.8646  -10.6230 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9050    3.6591  -10.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3328    2.4743  -10.5132 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0062    1.4874  -11.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8699   -0.4826  -11.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3671    0.2749  -11.2952 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0483    0.1511  -11.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3918   -1.1667  -11.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6700   -6.7885  -13.1343 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3121   -7.8660  -13.5980 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7179   -7.8251  -13.7672 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4188   -6.6471  -13.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7088   -5.5839  -12.9698 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0606   -3.7523  -12.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3194   -5.6866  -12.8193 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6077   -4.5956  -12.3359 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2882   -4.7088  -12.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -3.5202  -11.6818 C   0  0  0  0  0  0  0  0  0  0  0  0
 56 18  1  0
 37  1  2  0
 27  2  2  0
  7  3  1  0
 14  4  1  0
  9  5  1  0
 12  6  1  0
 30 10  1  0
 10  9  2  0
  9  8  1  0
  8  7  2  0
  7 31  1  0
 21 14  1  0
 14 13  2  0
 13 12  1  0
 12 11  2  0
 11 22  1  0
 18 17  1  0
 17 38  2  0
 38 16  1  0
 16 28  2  0
 28 15  1  0
 15 18  2  0
 25 23  1  0
 23 22  2  0
 22 21  1  0
 21 20  2  0
 20 19  1  0
 19 25  2  0
 26 24  1  0
 26 25  1  0
 27 26  1  0
 28 27  1  0
 34 33  1  0
 33 32  2  0
 32 31  1  0
 31 30  2  0
 30 29  1  0
 29 34  2  0
 36 34  1  0
 36 35  1  0
 37 36  1  0
 38 37  1  0
 76 39  2  0
 66 40  2  0
 48 41  1  0
 49 42  1  0
 46 43  1  0
 51 44  1  0
 60 48  1  0
 48 47  2  0
 47 46  1  0
 46 45  2  0
 45 61  1  0
 69 52  1  0
 52 51  2  0
 51 50  1  0
 50 49  2  0
 49 70  1  0
 57 55  1  0
 55 77  2  0
 77 54  1  0
 54 67  2  0
 67 53  1  0
 53 57  2  0
 57 56  1  0
 63 62  1  0
 62 61  2  0
 61 60  1  0
 60 59  2  0
 59 58  1  0
 58 63  2  0
 65 63  1  0
 65 64  1  0
 66 65  1  0
 67 66  1  0
 74 72  1  0
 72 71  2  0
 71 70  1  0
 70 69  2  0
 69 68  1  0
 68 74  2  0
 75 73  1  0
 75 74  1  0
 76 75  1  0
 77 76  1  0
M  END
>  <MOL_ID>
molbank-2015-M844-s002-mod

>  <DOI>
10.3390/M844

$$$$

File : molbank-2015-M843-s001.mol

 78 87  0  0  0  0  0  0  0  0999 V2000
    2.6391   -2.6309   -1.3591 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2738    2.7457   -1.9331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9946   -6.0358   -0.9570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1034   -4.8423   -1.9002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7990   -3.9492   -1.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3006   -4.2325    0.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8587   -3.3918    1.2551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0919   -1.8757    0.6435 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5746   -1.4905    1.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1492   -0.0146    0.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9424    0.4664    0.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6087    2.0207    0.8289 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3601    2.1222    0.5260 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2848    3.5927    1.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9108    4.1273    0.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5797    3.5455   -1.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0608    4.1681   -1.8065 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9866    5.3793   -0.9084 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4129   -2.4037    2.3674 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5608   -3.6568    3.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0652   -4.1855    2.6420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9084   -5.5329    3.4976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4146   -6.1251    2.9589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1099   -5.5487    1.4011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5003   -6.3901    0.6588 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7706    3.2486    1.8069 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7121    4.4804    2.5532 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4640    4.6727    2.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8743    0.4985   -0.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3114   -0.4863   -0.3789 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2401   -2.1387   -1.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5550   -3.1886   -1.5695 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2870   -2.9581   -1.3878 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1691   -1.6112   -0.7490 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5172   -0.0585   -0.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2431   -4.3684   -1.6254 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3627    5.9995    0.5732 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7946    5.4520    1.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0214    6.3020    2.5964 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4003    5.9884    3.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2455    0.6521   -0.6250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7172   -0.4578   -0.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3980   -0.1056   -0.5212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1746    1.2894   -1.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3921    2.5615   -2.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6722    2.8863   -2.3986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2873    2.1098   -1.6823 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4406    4.4208   -2.5926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8611   -6.5522   -1.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3770   -4.6624   -2.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2699   -3.1940   -1.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0360    2.7708   -1.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4286    3.8090   -2.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9541    5.7340   -1.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4562   -2.1730    2.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0234   -4.1440    4.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4405   -5.9821    4.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9628   -6.8614    3.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0497   -7.1452    1.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6781    3.2208    1.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2312    5.1663    3.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2549   -4.1333   -2.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9069   -3.7987   -1.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2592   -1.7357   -0.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2696    0.6670    0.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1455   -4.4811   -1.7716 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -4.7356   -2.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5620   -4.9615   -0.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9436    6.7471    1.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6013    7.0310    3.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9129    6.5975    3.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0881   -0.8599   -0.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2701    1.3494   -1.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0715    3.2864   -2.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4430    3.6967   -3.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5195    4.6749   -2.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9525    4.4760   -3.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9526    5.1424   -1.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 31  1  0
  1 36  1  0
  2 47  1  0
  2 48  1  0
  3  4  1  0
  3 25  2  0
  3 49  1  0
  4  5  2  0
  4 50  1  0
  5  6  1  0
  5 51  1  0
  6  7  1  0
  6 24  2  0
  7  8  1  0
  7 21  2  0
  8  9  2  0
 42  8  1  0
  9 10  1  0
  9 19  1  0
 10 11  1  0
 10 41  2  0
 11 12  1  0
 11 30  2  0
 12 13  2  0
 12 26  1  0
 13 14  1  0
 29 13  1  0
 14 15  1  0
 14 28  2  0
 15 16  1  0
 15 38  2  0
 16 17  2  0
 16 52  1  0
 17 18  1  0
 17 53  1  0
 18 37  2  0
 18 54  1  0
 19 20  2  0
 19 55  1  0
 21 20  1  0
 20 56  1  0
 22 21  1  0
 23 22  2  0
 22 57  1  0
 23 24  1  0
 23 58  1  0
 24 25  1  0
 25 59  1  0
 26 27  2  0
 26 60  1  0
 27 28  1  0
 27 61  1  0
 28 40  1  0
 29 30  1  0
 35 29  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 32 62  1  0
 33 34  2  0
 33 63  1  0
 35 34  1  0
 34 64  1  0
 35 65  1  0
 36 66  1  0
 36 67  1  0
 36 68  1  0
 37 38  1  0
 37 69  1  0
 38 39  1  0
 39 40  2  0
 39 70  1  0
 40 71  1  0
 41 42  1  0
 41 47  1  0
 43 42  2  0
 44 43  1  0
 43 72  1  0
 44 45  2  0
 44 73  1  0
 45 46  1  0
 45 74  1  0
 46 47  2  0
 46 75  1  0
 48 76  1  0
 48 77  1  0
 48 78  1  0
M  END
>  <MOL_ID>
molbank-2015-M843-s001

>  <DOI>
10.3390/M843

$$$$

File : molbank-2015-M843-s001-mod.mol

 78 87  0  0  0  0  0  0  0  0999 V2000
   -0.2013    1.3054    0.1421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8957    1.0218    2.7068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1947    7.9113   -1.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7358    7.1417    0.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2886    5.8681   -0.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2779    5.3235   -1.4306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7273    4.0012   -1.7208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9014    3.2927   -0.8217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6822    1.9103   -1.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0161    1.3591    0.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7174   -0.0777    0.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7088   -1.0776    0.4246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0757   -2.3281    0.6288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8666   -3.4366    1.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3140   -4.6677    1.5579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0199   -4.7515    2.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5265   -5.9521    2.4992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3034   -7.1041    2.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0987    1.3233   -2.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7351    2.0584   -3.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0305    3.4177   -2.9707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6141    4.2013   -3.9892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9791    5.4825   -3.7710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8320    6.0744   -2.4975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2408    7.3962   -2.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1171   -1.0003    0.4061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8737   -2.1061    0.5955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2687   -3.3535    0.8524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6999   -2.1495    0.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4622   -0.6910    0.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2150   -0.0472    0.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0447   -0.6321   -0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3933   -1.9690   -0.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5938   -3.0956    0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7796   -3.1793    0.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0785    1.9411    0.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5891   -7.0514    1.9854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1388   -5.8210    1.5955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5093   -5.7118    1.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0539   -4.5217    0.9433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6879    2.3971    0.9550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1294    3.6555    0.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8091    4.9587    0.6740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1403    5.3984    1.8057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204    4.6581    2.8522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5985    3.2885    3.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0716    2.2703    2.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3721    0.9150    4.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5154    8.9273   -0.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7305    7.5582    1.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9754    5.2752    0.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4134   -3.8630    2.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5209   -6.0077    2.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8836   -8.0490    2.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9102    0.2765   -2.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0196    1.5983   -4.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7727    3.7649   -4.9642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3918    6.0633   -4.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5909    8.0048   -3.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6008   -0.0503    0.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9498   -2.0316    0.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8678    0.0651   -0.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4488   -2.1644   -0.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1095   -4.0397   -0.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1906   -4.1783    0.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6658    1.5632    0.9883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5974    1.7268   -0.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9483    3.0182    0.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1809   -7.9526    1.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1307   -6.5943    1.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1145   -4.4623    0.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0929    5.7316   -0.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0078    6.4675    1.8832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1669    5.2379    3.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1486    2.9549    3.9666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3555    1.3075    4.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9974    1.4877    4.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3641   -0.1317    4.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 31  1  0
  1 36  1  0
  2 47  1  0
  2 48  1  0
  3  4  1  0
  3 25  2  0
  3 49  1  0
  4  5  2  0
  4 50  1  0
  5  6  1  0
  5 51  1  0
  6  7  1  0
  6 24  2  0
  7  8  1  0
  7 21  2  0
  8  9  2  0
 42  8  1  0
  9 10  1  0
  9 19  1  0
 10 11  1  0
 10 41  2  0
 11 12  1  0
 11 30  2  0
 12 13  2  0
 12 26  1  0
 13 14  1  0
 29 13  1  0
 14 15  1  0
 14 28  2  0
 15 16  1  0
 15 38  2  0
 16 17  2  0
 16 52  1  0
 17 18  1  0
 17 53  1  0
 18 37  2  0
 18 54  1  0
 19 20  2  0
 19 55  1  0
 21 20  1  0
 20 56  1  0
 22 21  1  0
 23 22  2  0
 22 57  1  0
 23 24  1  0
 23 58  1  0
 24 25  1  0
 25 59  1  0
 26 27  2  0
 26 60  1  0
 27 28  1  0
 27 61  1  0
 28 40  1  0
 29 30  1  0
 35 29  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 32 62  1  0
 33 34  2  0
 33 63  1  0
 35 34  1  0
 34 64  1  0
 35 65  1  0
 36 66  1  0
 36 67  1  0
 36 68  1  0
 37 38  1  0
 37 69  1  0
 38 39  1  0
 39 40  2  0
 39 70  1  0
 40 71  1  0
 41 42  1  0
 41 47  1  0
 43 42  2  0
 44 43  1  0
 43 72  1  0
 44 45  2  0
 44 73  1  0
 45 46  1  0
 45 74  1  0
 46 47  2  0
 46 75  1  0
 48 76  1  0
 48 77  1  0
 48 78  1  0
M  END
>  <MOL_ID>
molbank-2015-M843-s001-mod

>  <DOI>
10.3390/M843

$$$$

File : molbank-2015-M842-s001.mol

 26 28  0  0  0  0  0  0  0  0999 V2000
   -2.5006   -0.6187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.8563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2975   -0.4052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -1.8563    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.8563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.6187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.6187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.6187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -0.6187    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9406    1.2021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  1  0
  5  7  1  0
  6  8  2  0
  1  9  1  0
  2 10  1  0
 10 11  1  0
  4 12  1  0
  7 13  1  0
  7 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 15  2  0
 19 21  2  0
 18 22  1  0
 17 23  1  0
 23 24  1  0
  7 25  1  0
 20 25  1  0
 25 26  2  0
M  END
>  <MOL_ID>
molbank-2015-M842-s001

>  <DOI>
10.3390/M842

$$$$

File : molbank-2015-M842-s001-mod.mol

 26 28  0  0  0  0  0  0  0  0999 V2000
    1.0637   -0.6993   -0.2560 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0950   -0.0005   -0.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0930    1.3114    0.0194 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0491    2.0071   -0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2570    1.3419   -0.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2464   -0.0506   -0.2924 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5554    2.1061   -0.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2897   -0.6693   -0.4321 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263   -2.1587   -0.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6276   -0.8688   -0.0553 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7690    0.5189    0.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0264    3.3817    0.1165 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6800    1.1883   -0.4190 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5160    3.1656   -1.3059 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5206    1.2720    0.6617 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6664    0.6327    0.9187 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3436    0.8484    2.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9193    1.7309    2.9755 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7716    2.4185    2.7952 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0300    2.1976    1.6037 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3808    3.2099    3.6347 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7097    1.9339    4.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8455   -0.0332    2.2964 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.9072   -1.0173    0.7785 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8203    2.7528    1.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1318    3.5812    1.7006 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  1  0
  5  7  1  0
  6  8  2  0
  1  9  1  0
  2 10  1  0
 10 11  1  0
  4 12  1  0
  7 13  1  0
  7 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 15  2  0
 19 21  2  0
 18 22  1  0
 17 23  1  0
 23 24  1  0
  7 25  1  0
 20 25  1  0
 25 26  2  0
M  END
>  <MOL_ID>
molbank-2015-M842-s001-mod

>  <DOI>
10.3390/M842

$$$$

File : molbank-2015-M841-s001.mol

 32 36  0  0  0  0  0  0  0  0999 V2000
   -1.1101   -2.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1101   -1.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8260   -1.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5538   -1.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5538   -2.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8260   -2.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3943   -1.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3943   -2.7555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3190   -1.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3190   -2.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0179   -2.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0179   -1.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7314   -1.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7314   -2.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0179   -0.4068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3937    0.1594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3206    0.5722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3206    1.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3937    1.8094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1081    1.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1081    0.5722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3937    2.6341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1081    3.0466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8224    2.6341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8224    1.8094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8201    0.1611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0327    0.1611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0327    1.8084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1439   -3.0466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5538   -2.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9391   -0.8535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5265   -0.5143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  2  7  1  0
  1  8  1  0
  7  9  1  0
 10  9  2  0
  8 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 11 14  1  0
 12 15  2  0
  7 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 16  1  0
 19 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 21 26  2  0
 17 27  1  0
 18 28  2  0
 14 29  1  0
 14 30  1  0
 31 32  1  0
  3 32  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  1  29
M  SBL   1  1  33
M  SMT   1 Me
M  SBV   1 33   -6.3214    6.8113
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  1  30
M  SBL   2  1  34
M  SMT   2 Me
M  SBV   2 34   -5.9114    7.5246
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  2  31  32
M  SBL   3  1  36
M  SMT   3 MeO
M  SBV   3 36   -6.4344    8.1086
M  END
>  <MOL_ID>
molbank-2015-M841-s001

>  <DOI>
10.3390/M841

$$$$

File : molbank-2015-M841-s001-mod.mol

 32 36  0  0  0  0  0  0  0  0999 V2000
   -0.0167    1.3809    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126   -0.6810   -0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4042    0.0296   -0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3846    1.4115   -0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1807    2.0873    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2894   -0.7741    0.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1913    2.0503    0.0188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4146    0.1045    0.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3035    1.4458    0.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4338    2.3244    0.9572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5785   -0.5226    0.9894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7331    0.2808    1.5226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1943    1.6124    2.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6520   -1.7351    0.9753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6006   -1.2528   -1.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7158   -2.5754   -1.6174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0217   -3.0746   -2.9790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2023   -2.1120   -4.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0807   -0.7349   -3.8295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7798   -0.2744   -2.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4894   -2.5521   -5.3736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6539   -1.6301   -6.3953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5344   -0.2771   -6.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2483    0.1765   -4.8639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6728    0.9140   -2.2214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5499   -3.4559   -0.6032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1230   -4.2672   -3.1838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2537    1.3379    3.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3607    2.4859    2.5435 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5135   -2.6707   -0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2315   -2.0398   -0.0239 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  2  7  1  0
  1  8  1  0
  7  9  1  0
 10  9  2  0
  8 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 11 14  1  0
 12 15  2  0
  7 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 16  1  0
 19 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 21 26  2  0
 17 27  1  0
 18 28  2  0
 14 29  1  0
 14 30  1  0
 31 32  1  0
  3 32  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  1  29
M  SBL   1  1  33
M  SMT   1 Me
M  SBV   1 33   -6.3214    6.8113
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  1  30
M  SBL   2  1  34
M  SMT   2 Me
M  SBV   2 34   -5.9114    7.5246
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  2  31  32
M  SBL   3  1  36
M  SMT   3 MeO
M  SBV   3 36   -6.4344    8.1086
M  END
>  <MOL_ID>
molbank-2015-M841-s001-mod

>  <DOI>
10.3390/M841

$$$$

File : molbank-2015-M840-s001.mol

 32 31  0  0  0  0  0  0  0  0999 V2000
    0.1454    0.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9706    0.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7956    0.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7956   -0.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2057    0.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2057   -0.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2645    0.3224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4395    0.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5641    0.5159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9931    0.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2786    0.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5094   -0.5153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9383   -0.5153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2238   -0.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0798   -0.9276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1073   -0.9276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5935   -0.6469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4919   -0.5153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0629   -0.5153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7774   -0.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5641    0.5159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9931    0.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2786    0.9284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0040    0.3095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9434    0.5613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4009    0.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9203   -0.9284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5843   -0.9284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2522   -0.7368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4371    0.5159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0082    0.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7227    0.9284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
  5  6  1  0
  5  7  1  0
  7  8  3  0
  1  8  1  0
  3  9  1  0
  9 11  1  0
 10 11  1  0
  4 12  1  0
 12 14  1  0
 13 14  1  0
 15 17  1  0
 16 17  1  0
  4 15  1  0
  6 18  1  0
 18 20  1  0
 19 20  1  0
  5 21  1  0
 21 23  1  0
 22 23  1  0
 24 26  1  0
 25 26  1  0
  5 24  1  0
 27 29  1  0
 28 29  1  0
  6 27  1  0
  3 30  1  0
 30 32  1  0
 31 32  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3   9  10  11
M  SBL   1  1   8
M  SMT   1 OEt
M  SBV   1  8   -6.9589    8.4448
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  3  12  13  14
M  SBL   2  1  11
M  SMT   2 OEt
M  SBV   2 11   -7.0137    8.2386
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  3  15  16  17
M  SBL   3  1  16
M  SMT   3 OEt
M  SBV   3 16   -8.4432    7.8262
M  STY  1   4 SUP
M  SLB  1   4   4
M  SAL   4  3  18  19  20
M  SBL   4  1  17
M  SMT   4 OEt
M  SBV   4 17   -7.0137    8.2386
M  STY  1   5 SUP
M  SLB  1   5   5
M  SAL   5  3  21  22  23
M  SBL   5  1  20
M  SMT   5 OEt
M  SBV   5 20   -8.0860    8.4448
M  STY  1   6 SUP
M  SLB  1   6   6
M  SAL   6  3  24  25  26
M  SBL   6  1  25
M  SMT   6 OEt
M  SBV   6 25   -8.5258    8.2383
M  STY  1   7 SUP
M  SLB  1   7   7
M  SAL   7  3  27  28  29
M  SBL   7  1  28
M  SMT   7 OEt
M  SBV   7 28   -8.4421    7.8254
M  STY  1   8 SUP
M  SLB  1   8   8
M  SAL   8  3  30  31  32
M  SBL   8  1  29
M  SMT   8 OEt
M  SBV   8 29   -8.0859    8.4448
M  END
>  <MOL_ID>
molbank-2015-M840-s001

>  <DOI>
10.3390/M840

$$$$

File : molbank-2015-M840-s001-mod.mol

 32 31  0  0  0  0  0  0  0  0999 V2000
   -0.1659   -0.0830    0.7406 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6798    0.7102    0.9249 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7401    1.7048    1.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7277    1.1657    2.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0637   -2.8010    0.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0513   -2.2619   -0.9281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0034   -1.8065    0.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1577   -1.0133    0.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4287    1.9606   -0.0696 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9625    3.2926   -1.3786 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3893    3.0154    0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6855    2.1777    2.5097 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8837    2.8158    3.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8647    1.6828    3.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0193    0.7930    3.3768 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7624   -0.6470    5.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6816   -0.2005    4.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1587   -3.1579   -1.0421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0425   -4.0170   -2.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9935   -2.9090   -2.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7523   -3.0568    1.3344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7545   -3.8017    3.6335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9162   -3.5661    2.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4821   -4.0141   -0.3731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6682   -6.3535   -0.9503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4097   -5.0940   -0.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5193   -0.9760   -0.5166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5557    1.1460   -1.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9598   -0.1459   -1.5932 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1585    2.9179    1.6379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3394    4.7932    1.3554 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2160    3.5073    0.7400 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
  5  6  1  0
  5  7  1  0
  7  8  3  0
  1  8  1  0
  3  9  1  0
  9 11  1  0
 10 11  1  0
  4 12  1  0
 12 14  1  0
 13 14  1  0
 15 17  1  0
 16 17  1  0
  4 15  1  0
  6 18  1  0
 18 20  1  0
 19 20  1  0
  5 21  1  0
 21 23  1  0
 22 23  1  0
 24 26  1  0
 25 26  1  0
  5 24  1  0
 27 29  1  0
 28 29  1  0
  6 27  1  0
  3 30  1  0
 30 32  1  0
 31 32  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3   9  10  11
M  SBL   1  1   8
M  SMT   1 OEt
M  SBV   1  8   -6.9589    8.4448
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  3  12  13  14
M  SBL   2  1  11
M  SMT   2 OEt
M  SBV   2 11   -7.0137    8.2386
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  3  15  16  17
M  SBL   3  1  16
M  SMT   3 OEt
M  SBV   3 16   -8.4432    7.8262
M  STY  1   4 SUP
M  SLB  1   4   4
M  SAL   4  3  18  19  20
M  SBL   4  1  17
M  SMT   4 OEt
M  SBV   4 17   -7.0137    8.2386
M  STY  1   5 SUP
M  SLB  1   5   5
M  SAL   5  3  21  22  23
M  SBL   5  1  20
M  SMT   5 OEt
M  SBV   5 20   -8.0860    8.4448
M  STY  1   6 SUP
M  SLB  1   6   6
M  SAL   6  3  24  25  26
M  SBL   6  1  25
M  SMT   6 OEt
M  SBV   6 25   -8.5258    8.2383
M  STY  1   7 SUP
M  SLB  1   7   7
M  SAL   7  3  27  28  29
M  SBL   7  1  28
M  SMT   7 OEt
M  SBV   7 28   -8.4421    7.8254
M  STY  1   8 SUP
M  SLB  1   8   8
M  SAL   8  3  30  31  32
M  SBL   8  1  29
M  SMT   8 OEt
M  SBV   8 29   -8.0859    8.4448
M  END
>  <MOL_ID>
molbank-2015-M840-s001-mod

>  <DOI>
10.3390/M840

$$$$

File : molbank-2015-M838-s001.mol

 20 22  0  0  0  0  0  0  0  0999 V2000
   -1.1192   -1.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2945   -0.9819    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1007   -0.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3289    0.4466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1537    0.4267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5488   -0.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1322    0.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5132    0.4567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8196   -0.6613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8346   -1.4862    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5564   -1.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2633   -1.4603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2483   -0.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5265   -0.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3382    0.4567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7507    1.1712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3382    1.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5132    1.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1007    1.1712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2633   -0.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  1  0
  3  8  1  0
  3  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  8 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19  8  1  0
  6 20  1  0
M  END
>  <MOL_ID>
molbank-2015-M838-s001

>  <DOI>
10.3390/M838

$$$$

File : molbank-2015-M838-s001-mod.mol

 20 22  0  0  0  0  0  0  0  0999 V2000
   -0.0758    1.3088    0.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0658   -0.1492    0.0880 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6974   -0.5146   -1.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408    0.0746   -1.2583 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9769    1.5414   -1.1923 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3085    1.9581    0.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1628    3.4806    0.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8019   -2.0149   -1.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1392    0.0036   -2.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4494    0.5724   -3.3616 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2420    1.0402   -4.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6207    0.9495   -4.4035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2753    0.3576   -3.3338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5144   -0.1279   -2.2815 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2410   -2.7679   -0.3571 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3067   -4.0844   -0.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9727   -4.7256   -1.4274 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5753   -3.9668   -2.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4798   -2.5859   -2.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1652    1.4939    1.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  1  0
  3  8  1  0
  3  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  8 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19  8  1  0
  6 20  1  0
M  END
>  <MOL_ID>
molbank-2015-M838-s001-mod

>  <DOI>
10.3390/M838

$$$$

File : molbank-2014-M837-s002.mol

 33 36  0  0  0  0  0  0  0  0999 V2000
   -2.8886   -0.1670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1741    0.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4596   -0.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1741    1.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4596   -0.9920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7452    0.2456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0307   -0.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6838    0.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3983   -0.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    0.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6758    1.1388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8553    1.0526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8183    0.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0318   -0.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8287   -0.7969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4121   -0.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1986    0.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4017    0.7969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7819    1.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5684    1.9637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7715    2.1772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1882    1.5938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4485   -1.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6620   -1.9637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4589   -2.1772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0423   -1.5938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6030    0.9262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1925    1.2665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7819    1.6068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7819    0.9262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1925    1.9471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6030    0.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1925   -0.0948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  1
  3  5  2  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12  8  1  0
 10 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 18  1  0
 14 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 15  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 32 33  2  0
 27 32  1  0
  1 32  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  7  27  28  29  30  31  32  33
M  SBL   1  1  36
M  SMT   1 ^Boc
M  SBV   1 36   -7.1955    6.7146
M  END
>  <MOL_ID>
molbank-2014-M837-s002

>  <DOI>
10.3390/M837

$$$$

File : molbank-2014-M837-s002-mod.mol

 33 36  0  0  0  0  0  0  0  0999 V2000
   -0.0178    1.4608    0.0101 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2844   -0.5207   -0.5890 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1484   -0.5200    1.4349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1309    0.2552   -0.9649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4897   -1.8427   -0.6978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7515   -2.2683   -1.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8037   -3.7969   -1.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1841   -4.2904   -1.8131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8197   -5.4949   -2.6601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5497   -5.4460   -2.9082 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9228   -4.3156   -2.3350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7468   -6.5365   -3.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9748   -7.6840   -2.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9010   -8.7191   -2.7977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5625   -8.5766   -4.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3423   -7.4435   -4.8016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4233   -6.3976   -4.3473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9993   -7.2770   -6.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7627   -6.1625   -6.7790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8829   -5.1711   -6.3473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2239   -5.2688   -5.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3251   -7.8589   -1.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5675   -8.9775   -0.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4483   -9.9645   -0.8046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1077   -9.8560   -1.9871 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1218    3.4967    0.0101 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4065    4.1734    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1819    3.7797   -1.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1855    5.6874    0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2057    3.7663    1.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1401    2.1505    0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2005    1.5573   -0.0106 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  3  5  2  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12  8  1  0
 10 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 18  1  0
 14 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 15  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 32 33  2  0
 27 32  1  0
  1 32  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  7  27  28  29  30  31  32  33
M  SBL   1  1  36
M  SMT   1 ^Boc
M  SBV   1 36   -7.1955    6.7146
M  END
>  <MOL_ID>
molbank-2014-M837-s002-mod

>  <DOI>
10.3390/M837

$$$$

File : molbank-2014-M836-s002.mol

 33 36  0  0  0  0  0  0  0  0999 V2000
   -3.6988   -1.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6988   -2.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9838   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2693   -2.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2693   -1.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9838   -1.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5446   -2.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8307   -2.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8307   -1.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5446   -1.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1060   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6084   -2.3375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6084   -1.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1060   -1.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3223   -1.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1043   -3.5733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4126   -1.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4126   -2.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5423   -0.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8290    0.1301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8256    0.9522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1358    1.5228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8462    1.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5595    1.5165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8428    0.2865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2705    1.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9883    1.5165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9883    2.3415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2705    2.7597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5595    2.3415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7010    2.7511    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.4126    2.3386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7028    3.5733    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  5 10  1  0
  4  7  1  0
  9 14  2  0
  8 11  1  0
 13 15  2  0
 11 16  2  0
  1 17  1  0
  2 18  1  0
 10 19  1  0
 19 20  1  0
 20 21  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 24 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 24  1  0
 22 21  1  4
 31 32  2  0
 31 33  1  0
 28 31  1  0
M  CHG  2  31   1  33  -1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  31  32  33
M  SBL   1  1  36
M  SMT   1 NO2
M  SBV   1  36   -0.7127   -0.4096
M  END
>  <MOL_ID>
molbank-2014-M836-s002

>  <DOI>
10.3390/M836

$$$$

File : molbank-2014-M836-s002-mod.mol

 33 36  0  0  0  0  0  0  0  0999 V2000
   -0.0168    1.3867    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1820   -0.6844   -0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4007    0.0221   -0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3795    1.4353   -0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1587    2.1044    0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5599   -0.6493   -0.0346 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7018   -0.0104   -0.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7352    1.4614   -0.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5591    2.1494   -0.0207 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0015   -0.7180   -0.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1193    0.0445   -0.0628 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0492    1.3832   -0.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9094    2.0699   -0.0421 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0940    2.0102   -0.0611 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   -1.9322   -0.0630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3360    2.1152    0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2976   -0.7668    0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5482    3.6143   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5316    4.1239   -1.4313 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6139    4.9319   -1.8105 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5985    5.4056   -3.1289 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6324    6.2563   -3.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6161    6.7560   -4.9189 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7742    6.6126   -2.7440 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6168    7.6372   -5.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6075    8.0998   -6.6352 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5857    7.6923   -7.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5787    6.8187   -7.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6033    6.3533   -5.8201 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5694    8.1927   -8.9178 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.6962    8.9615   -9.2786 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    7.8357   -9.7033 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  5 10  1  0
  4  7  1  0
  9 14  2  0
  8 11  1  0
 13 15  2  0
 11 16  2  0
  1 17  1  0
  2 18  1  0
 10 19  1  0
 19 20  1  0
 20 21  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 24 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 24  1  0
 22 21  1  4
 31 32  2  0
 31 33  1  0
 28 31  1  0
M  CHG  2  31   1  33  -1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  31  32  33
M  SBL   1  1  36
M  SMT   1 NO2
M  SBV   1  36   -0.7127   -0.4096
M  END
>  <MOL_ID>
molbank-2014-M836-s002-mod

>  <DOI>
10.3390/M836

$$$$

File : molbank-2014-M835-s001.mol

 12 12  0  0  0  0  0  0  0  0999 V2000
   -1.0717    0.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.4128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.4128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  1  7  1  0
  2  8  1  0
  5  9  1  0
  4 10  1  0
 10 11  1  0
  9 12  1  0
M  END
>  <MOL_ID>
molbank-2014-M835-s001

>  <DOI>
10.3390/M835

$$$$

File : molbank-2014-M835-s001-mod.mol

 12 12  0  0  0  0  0  0  0  0999 V2000
   -0.0167    1.3779    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2086   -0.6790   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3961    0.0283   -0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3773    1.4107   -0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1711    2.0854    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3319    2.1136    0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2926   -0.7753    0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    2.1819   -0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7112   -0.7073   -0.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4692   -2.1157   -0.0407 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3919    3.5831   -0.0132 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  1  7  1  0
  2  8  1  0
  5  9  1  0
  4 10  1  0
 10 11  1  0
  9 12  1  0
M  END
>  <MOL_ID>
molbank-2014-M835-s001-mod

>  <DOI>
10.3390/M835

$$$$

File : molbank-2014-M834-s001.mol

 34 39  0  0  0  0  0  0  0  0999 V2000
   -2.2673    1.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8548    1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0298    1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6173    1.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0298    2.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8548    2.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2673    0.3572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8548   -0.3572    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0298   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6173    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6173   -1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2077   -1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6202   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2077    0.3572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0298   -1.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6173   -2.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2077   -2.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6202   -1.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4452   -0.3572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8577    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6827    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0952    1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6827    1.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8577    1.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4452    1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0952   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6798   -0.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2673   -1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0923   -1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5048   -1.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0923   -2.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2673   -2.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8548   -1.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5048   -1.0705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  2  7  1  0
  7  8  2  0
  8  9  1  1
  9 10  2  0
 10  3  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 10  1  0
 11 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 12  1  0
 13 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 21 26  1  0
  8 27  2  0
 28  8  1  6
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 28  1  0
 26 34  3  0
M  END
>  <MOL_ID>
molbank-2014-M834-s001

>  <DOI>
10.3390/M834

$$$$

File : molbank-2014-M834-s001-mod.mol

 34 39  0  0  0  0  0  0  0  0999 V2000
    0.1193    0.8768   -2.7623 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1099   -0.4347   -2.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3891   -1.0338   -1.8192 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5618   -0.2962   -2.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5047    0.9667   -2.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2907    1.5397   -2.9317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0687   -1.0170   -2.0672 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1637   -2.3986   -1.4846 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3720   -3.1379   -1.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5210   -2.3796   -1.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4471   -4.4135   -0.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7365   -4.9100   -0.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8933   -4.0563   -0.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7276   -2.8609   -0.9063 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6813   -5.2140   -0.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5250   -6.4532    0.3169 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7377   -6.9365    0.6477 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8575   -6.1839    0.4341 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1646   -4.5027   -0.0614 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -3.6416   -0.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5515   -4.1582   -0.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6344   -3.2825   -0.4045 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4212   -1.9210   -0.3948 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1371   -1.4143   -0.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0565   -2.2667   -0.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7660   -5.5740   -0.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9973   -2.3406   -0.3352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9424   -3.4448   -2.6693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3176   -3.5856   -2.6690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9286   -4.4064   -3.5984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1644   -5.0861   -4.5284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7893   -4.9447   -4.5293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1787   -4.1204   -3.6026 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9362   -6.6972   -0.3093 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  2  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  3  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 10  1  0
 11 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 12  1  0
 13 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 21 26  1  0
  8 27  2  0
 28  8  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 28  1  0
 26 34  3  0
M  END
>  <MOL_ID>
molbank-2014-M834-s001-mod

>  <DOI>
10.3390/M834

$$$$

File : molbank-2014-M833-s001.mol

 71 73  0  0  0  0  0  0  0  0999 V2000
   -4.6169   -3.1308   -0.5827 C   0  0  2  0  0  0  0  0  0  1
   -4.3198   -2.1742    0.6123 C   0  0  0  0  0  0  0  0  0  2
   -2.8122   -1.7411    0.9271 C   0  0  0  0  0  0  0  0  0  3
   -2.0084   -1.0736   -0.2916 C   0  0  0  0  0  0  0  0  0  4
   -1.5691   -2.0857   -1.3672 N   0  0  0  0  0  0  0  0  0  5
   -0.4286   -2.9146   -0.8075 C   0  0  0  0  0  0  0  0  0  6
    0.9608   -2.2430   -1.1315 C   0  0  0  0  0  0  0  0  0  7
   -6.0847   -3.2270   -0.7364 N   0  0  0  0  0  0  0  0  0  8
   -7.2864   -5.1364    0.9484 O   0  0  0  0  0  0  0  0  0  9
   -6.3348   -6.0341    1.6344 C   0  0  0  0  0  0  0  0  0 10
   -5.7082   -7.0199    0.6337 C   0  0  0  0  0  0  0  0  0 11
   -5.2940   -5.2858    2.4688 C   0  0  0  0  0  0  0  0  0 12
   -7.1437   -6.8842    2.6112 C   0  0  0  0  0  0  0  0  0 13
   -7.1688   -4.0206   -0.0522 C   0  0  0  0  0  0  0  0  0 14
   -8.2848   -3.6724   -0.4522 O   0  0  0  0  0  0  0  0  0 15
   -3.9227   -4.4314   -0.6096 C   0  0  0  0  0  0  0  0  0 16
   -3.0939   -4.7357    0.2541 O   0  0  0  0  0  0  0  0  0 17
   -4.1631   -5.2869   -1.6775 O   0  0  0  0  0  0  0  0  0 18
    1.0483   -0.8483   -0.8150 N   0  0  0  0  0  0  0  0  0 19
    4.0641    5.2287    0.2333 C   0  0  0  0  0  0  0  0  0 20
    2.6293    5.2101    0.2858 C   0  0  0  0  0  0  0  0  0 21
    2.1937    4.0437   -0.1421 C   0  0  0  0  0  0  0  0  0 22
    3.3524    3.1652   -0.5711 C   0  0  0  0  0  0  0  0  0 23
    4.5023    4.0756   -0.2279 C   0  0  0  0  0  0  0  0  0 24
    5.9116    3.8083   -0.3806 C   0  0  0  0  0  0  0  0  0 25
    6.7748    4.7715   -0.0414 C   0  0  0  0  0  0  0  0  0 26
    6.2725    6.0824    0.4806 C   0  0  0  0  0  0  0  0  0 27
    4.9587    6.2931    0.6114 C   0  0  0  0  0  0  0  0  0 28
    1.7308    6.2509    0.7252 C   0  0  0  0  0  0  0  0  0 29
    0.4173    6.0057    0.6855 C   0  0  0  0  0  0  0  0  0 30
   -0.0852    4.6821    0.1997 C   0  0  0  0  0  0  0  0  0 31
    0.7773    3.7417   -0.1973 C   0  0  0  0  0  0  0  0  0 32
    3.4019    1.7403    0.0113 C   0  0  0  0  0  0  0  0  0 33
    2.2185    1.1152   -0.4316 O   0  0  0  0  0  0  0  0  0 34
    2.1634   -0.2566   -0.2646 C   0  0  0  0  0  0  0  0  0 35
    3.1352   -0.9077    0.1345 O   0  0  0  0  0  0  0  0  0 36
   -4.2924   -2.6079   -1.4905 H   0  0  0  0  0  0  0  0  0 37
   -4.8723   -1.2492    0.3990 H   0  0  0  0  0  0  0  0  0 38
   -4.7240   -2.6231    1.5251 H   0  0  0  0  0  0  0  0  0 39
   -2.2382   -2.5988    1.2988 H   0  0  0  0  0  0  0  0  0 40
   -2.8918   -0.9983    1.7330 H   0  0  0  0  0  0  0  0  0 41
   -2.6490   -0.2929   -0.7205 H   0  0  0  0  0  0  0  0  0 42
   -1.0979   -0.6122    0.0989 H   0  0  0  0  0  0  0  0  0 43
   -2.3369   -2.6433   -1.6053 H   0  0  0  0  0  0  0  0  0 44
   -0.5726   -3.0507    0.2673 H   0  0  0  0  0  0  0  0  0 45
   -0.4012   -3.9007   -1.2906 H   0  0  0  0  0  0  0  0  0 46
    1.0722   -2.2964   -2.2215 H   0  0  0  0  0  0  0  0  0 47
    1.7821   -2.8077   -0.6645 H   0  0  0  0  0  0  0  0  0 48
   -6.4438   -2.5737   -1.3933 H   0  0  0  0  0  0  0  0  0 49
   -5.0629   -7.7246    1.1737 H   0  0  0  0  0  0  0  0  0 50
   -5.1333   -6.5058   -0.0945 H   0  0  0  0  0  0  0  0  0 51
   -6.5111   -7.5740    0.1268 H   0  0  0  0  0  0  0  0  0 52
   -4.6606   -6.0170    2.9906 H   0  0  0  0  0  0  0  0  0 53
   -5.8046   -4.6521    3.2044 H   0  0  0  0  0  0  0  0  0 54
   -4.6809   -4.6758    1.8423 H   0  0  0  0  0  0  0  0  0 55
   -6.4697   -7.5840    3.1257 H   0  0  0  0  0  0  0  0  0 56
   -7.9067   -7.4486    2.0566 H   0  0  0  0  0  0  0  0  0 57
   -7.6298   -6.2314    3.3479 H   0  0  0  0  0  0  0  0  0 58
   -4.8332   -4.8739   -2.2822 H   0  0  0  0  0  0  0  0  0 59
    0.3392   -0.2504   -1.1338 H   0  0  0  0  0  0  0  0  0 60
    3.3115    3.0129   -1.6579 H   0  0  0  0  0  0  0  0  0 61
    6.2523    2.8761   -0.7540 H   0  0  0  0  0  0  0  0  0 62
    7.8170    4.6069   -0.1438 H   0  0  0  0  0  0  0  0  0 63
    6.9593    6.8448    0.7465 H   0  0  0  0  0  0  0  0  0 64
    4.5862    7.2151    0.9784 H   0  0  0  0  0  0  0  0  0 65
    2.1022    7.1839    1.0651 H   0  0  0  0  0  0  0  0  0 66
   -0.2703    6.7502    0.9976 H   0  0  0  0  0  0  0  0  0 67
   -1.1281    4.4906    0.1684 H   0  0  0  0  0  0  0  0  0 68
    0.4337    2.8004   -0.5471 H   0  0  0  0  0  0  0  0  0 69
    4.2827    1.2249   -0.3957 H   0  0  0  0  0  0  0  0  0 70
    3.4478    1.7508    1.1092 H   0  0  0  0  0  0  0  0  0 71
  1  8  1  0  0  0
  8 14  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 12  1  0  0  0
 10 13  1  0  0  0
 14 15  2  0  0  0
  9 14  1  0  0  0
  1 16  1  0  0  0
 16 17  2  0  0  0
 16 18  1  0  0  0
  7 19  1  0  0  0
 19 35  1  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 22 23  1  0  0  0
 23 24  1  0  0  0
 20 24  2  0  0  0
 24 25  1  0  0  0
 25 26  2  0  0  0
 26 27  1  0  0  0
 27 28  2  0  0  0
 20 28  1  0  0  0
 21 29  1  0  0  0
 29 30  2  0  0  0
 30 31  1  0  0  0
 31 32  2  0  0  0
 22 32  1  0  0  0
 23 33  1  0  0  0
 33 34  1  0  0  0
 34 35  1  0  0  0
 35 36  2  0  0  0
  3  4  1  0  0  0
  1  2  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  2  3  1  0  0  0
  4  5  1  0  0  0
  1 37  1  0  0  0
  2 38  1  0  0  0
  2 39  1  0  0  0
  3 40  1  0  0  0
  3 41  1  0  0  0
  4 42  1  0  0  0
  4 43  1  0  0  0
  5 44  1  0  0  0
  6 45  1  0  0  0
  6 46  1  0  0  0
  7 47  1  0  0  0
  7 48  1  0  0  0
  8 49  1  0  0  0
 11 50  1  0  0  0
 11 51  1  0  0  0
 11 52  1  0  0  0
 12 53  1  0  0  0
 12 54  1  0  0  0
 12 55  1  0  0  0
 13 56  1  0  0  0
 13 57  1  0  0  0
 13 58  1  0  0  0
 18 59  1  0  0  0
 19 60  1  0  0  0
 23 61  1  0  0  0
 25 62  1  0  0  0
 26 63  1  0  0  0
 27 64  1  0  0  0
 28 65  1  0  0  0
 29 66  1  0  0  0
 30 67  1  0  0  0
 31 68  1  0  0  0
 32 69  1  0  0  0
 33 70  1  0  0  0
 33 71  1  0  0  0
M  END
>  <MOL_ID>
molbank-2014-M833-s001

>  <DOI>
10.3390/M833

$$$$

File : molbank-2014-M833-s001-mod.mol

 71 73  0  0  0  0  0  0  0  0999 V2000
   -0.0178    1.4608    0.0101 C   0  0  2  0  0  0  0  0  0  1
   -0.7339    1.9542    1.2689 C   0  0  0  0  0  0  0  0  0  2
   -2.2030    1.5297    1.2193 C   0  0  0  0  0  0  0  0  0  3
   -2.9192    2.0232    2.4781 C   0  0  0  0  0  0  0  0  0  4
   -4.3297    1.6156    2.4306 N   0  0  0  0  0  0  0  0  0  5
   -5.0505    2.0732    3.6260 C   0  0  0  0  0  0  0  0  0  6
   -6.5127    1.6309    3.5404 C   0  0  0  0  0  0  0  0  0  7
    0.0021   -0.0041    0.0020 N   0  0  0  0  0  0  0  0  0  8
    0.1201   -2.0165   -1.1727 O   0  0  0  0  0  0  0  0  0  9
    0.2295   -2.6671   -2.4662 C   0  0  0  0  0  0  0  0  0 10
    1.5299   -2.2346   -3.1463 C   0  0  0  0  0  0  0  0  0 11
    0.2345   -4.1851   -2.2747 C   0  0  0  0  0  0  0  0  0 12
   -0.9608   -2.2673   -3.3405 C   0  0  0  0  0  0  0  0  0 13
    0.1018   -0.6702   -1.1653 C   0  0  0  0  0  0  0  0  0 14
    0.1753   -0.0559   -2.2111 O   0  0  0  0  0  0  0  0  0 15
    1.3960    1.9824   -0.0006 C   0  0  0  0  0  0  0  0  0 16
    2.3249    1.2098   -0.0136 O   0  0  0  0  0  0  0  0  0 17
    1.6234    3.3053    0.0043 O   0  0  0  0  0  0  0  0  0 18
   -7.2315    2.0873    4.7326 N   0  0  0  0  0  0  0  0  0 19
  -11.6705    1.1052    9.2161 C   0  0  0  0  0  0  0  0  0 20
  -12.9429    1.4195    8.5203 C   0  0  0  0  0  0  0  0  0 21
  -12.6800    2.2211    7.4130 C   0  0  0  0  0  0  0  0  0 22
  -11.1896    2.4523    7.3629 C   0  0  0  0  0  0  0  0  0 23
  -10.6126    1.7105    8.5437 C   0  0  0  0  0  0  0  0  0 24
   -9.3210    1.5632    9.0034 C   0  0  0  0  0  0  0  0  0 25
   -9.0710    0.8114   10.1376 C   0  0  0  0  0  0  0  0  0 26
  -10.1157    0.2056   10.8125 C   0  0  0  0  0  0  0  0  0 27
  -11.4112    0.3515   10.3625 C   0  0  0  0  0  0  0  0  0 28
  -14.2600    1.0511    8.8013 C   0  0  0  0  0  0  0  0  0 29
  -15.2848    1.4815    7.9848 C   0  0  0  0  0  0  0  0  0 30
  -15.0135    2.2776    6.8864 C   0  0  0  0  0  0  0  0  0 31
  -13.7109    2.6472    6.6024 C   0  0  0  0  0  0  0  0  0 32
  -10.6138    1.8963    6.0590 C   0  0  0  0  0  0  0  0  0 33
   -9.2034    2.2301    5.9716 O   0  0  0  0  0  0  0  0  0 34
   -8.5428    1.8108    4.8759 C   0  0  0  0  0  0  0  0  0 35
   -9.1288    1.1830    4.0163 O   0  0  0  0  0  0  0  0  0 36
   -0.5450    1.8219   -0.8730 H   0  0  0  0  0  0  0  0  0 37
   -0.2601    1.5211    2.1498 H   0  0  0  0  0  0  0  0  0 38
   -0.6713    3.0412    1.3200 H   0  0  0  0  0  0  0  0  0 39
   -2.6769    1.9628    0.3384 H   0  0  0  0  0  0  0  0  0 40
   -2.2657    0.4427    1.1682 H   0  0  0  0  0  0  0  0  0 41
   -2.4454    1.5901    3.3591 H   0  0  0  0  0  0  0  0  0 42
   -2.8566    3.1102    2.5293 H   0  0  0  0  0  0  0  0  0 43
   -4.7748    1.9510    1.5895 H   0  0  0  0  0  0  0  0  0 44
   -4.5914    1.6405    4.5149 H   0  0  0  0  0  0  0  0  0 45
   -5.0027    3.1605    3.6851 H   0  0  0  0  0  0  0  0  0 46
   -6.9717    2.0637    2.6515 H   0  0  0  0  0  0  0  0  0 47
   -6.5605    0.5436    3.4813 H   0  0  0  0  0  0  0  0  0 48
   -0.0566   -0.4945    0.8368 H   0  0  0  0  0  0  0  0  0 49
    2.3779   -2.5195   -2.5234 H   0  0  0  0  0  0  0  0  0 50
    1.6120   -2.7231   -4.1173 H   0  0  0  0  0  0  0  0  0 51
    1.5264   -1.1532   -3.2828 H   0  0  0  0  0  0  0  0  0 52
   -0.6920   -4.4932   -1.7901 H   0  0  0  0  0  0  0  0  0 53
    0.3166   -4.6736   -3.2456 H   0  0  0  0  0  0  0  0  0 54
    1.0824   -4.4699   -1.6518 H   0  0  0  0  0  0  0  0  0 55
   -0.9643   -1.1859   -3.4769 H   0  0  0  0  0  0  0  0  0 56
   -0.8787   -2.7558   -4.3114 H   0  0  0  0  0  0  0  0  0 57
   -1.8873   -2.5755   -2.8559 H   0  0  0  0  0  0  0  0  0 58
    2.5468    3.5921   -0.0030 H   0  0  0  0  0  0  0  0  0 59
   -6.7637    2.5884    5.4188 H   0  0  0  0  0  0  0  0  0 60
  -10.9720    3.5172    7.4460 H   0  0  0  0  0  0  0  0  0 61
   -8.5039    2.0348    8.4776 H   0  0  0  0  0  0  0  0  0 62
   -8.0588    0.6970   10.4964 H   0  0  0  0  0  0  0  0  0 63
   -9.9164   -0.3808   11.6972 H   0  0  0  0  0  0  0  0  0 64
  -12.2239   -0.1231   10.8923 H   0  0  0  0  0  0  0  0  0 65
  -14.4761    0.4292    9.6574 H   0  0  0  0  0  0  0  0  0 66
  -16.3031    1.1957    8.2036 H   0  0  0  0  0  0  0  0  0 67
  -15.8197    2.6113    6.2500 H   0  0  0  0  0  0  0  0  0 68
  -13.5012    3.2687    5.7444 H   0  0  0  0  0  0  0  0  0 69
  -10.7324    0.8129    6.0422 H   0  0  0  0  0  0  0  0  0 70
  -11.1437    2.3330    5.2125 H   0  0  0  0  0  0  0  0  0 71
  1  8  1  0  0  0
  8 14  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 12  1  0  0  0
 10 13  1  0  0  0
 14 15  2  0  0  0
  9 14  1  0  0  0
  1 16  1  0  0  0
 16 17  2  0  0  0
 16 18  1  0  0  0
  7 19  1  0  0  0
 19 35  1  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 22 23  1  0  0  0
 23 24  1  0  0  0
 20 24  2  0  0  0
 24 25  1  0  0  0
 25 26  2  0  0  0
 26 27  1  0  0  0
 27 28  2  0  0  0
 20 28  1  0  0  0
 21 29  1  0  0  0
 29 30  2  0  0  0
 30 31  1  0  0  0
 31 32  2  0  0  0
 22 32  1  0  0  0
 23 33  1  0  0  0
 33 34  1  0  0  0
 34 35  1  0  0  0
 35 36  2  0  0  0
  3  4  1  0  0  0
  1  2  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  2  3  1  0  0  0
  4  5  1  0  0  0
  1 37  1  0  0  0
  2 38  1  0  0  0
  2 39  1  0  0  0
  3 40  1  0  0  0
  3 41  1  0  0  0
  4 42  1  0  0  0
  4 43  1  0  0  0
  5 44  1  0  0  0
  6 45  1  0  0  0
  6 46  1  0  0  0
  7 47  1  0  0  0
  7 48  1  0  0  0
  8 49  1  0  0  0
 11 50  1  0  0  0
 11 51  1  0  0  0
 11 52  1  0  0  0
 12 53  1  0  0  0
 12 54  1  0  0  0
 12 55  1  0  0  0
 13 56  1  0  0  0
 13 57  1  0  0  0
 13 58  1  0  0  0
 18 59  1  0  0  0
 19 60  1  0  0  0
 23 61  1  0  0  0
 25 62  1  0  0  0
 26 63  1  0  0  0
 27 64  1  0  0  0
 28 65  1  0  0  0
 29 66  1  0  0  0
 30 67  1  0  0  0
 31 68  1  0  0  0
 32 69  1  0  0  0
 33 70  1  0  0  0
 33 71  1  0  0  0
M  END
>  <MOL_ID>
molbank-2014-M833-s001-mod

>  <DOI>
10.3390/M833

$$$$

File : molbank-2014-M832-s001.mol

 26 26  0  0  0  0  0  0  0  0999 V2000
   -3.6078    0.6863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2189   -0.7647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7157   -0.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4183   -1.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8072   -0.0654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3105   -0.0556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1111    0.6961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7026    1.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5261   -0.0229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3268   -2.2255    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1993    1.3954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1373   -0.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5882   -0.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2614    0.0850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3137    1.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9118    0.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5229    2.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6601    2.7451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6601    0.2712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4575   -1.1209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8627    1.9967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8627   -1.6536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2908   -2.0686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0163   -2.7451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6471   -2.7451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  2  3  1  4  0  0  0
  4  3  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  6  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  8 11  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 12 19  1  0  0  0  0
  4 19  1  0  0  0  0
  7 22  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2014-M832-s001

>  <DOI>
10.3390/M832

$$$$

File : molbank-2014-M832-s001-mod.mol

 26 26  0  0  0  0  0  0  0  0999 V2000
    0.4741    1.7474   -0.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2049    0.2747   -0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6921   -0.5908   -1.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1772   -0.3122   -1.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3617    1.0799   -1.6838 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9675    1.9357   -0.6094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2789    2.1277   -1.4839 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2352    3.3925   -0.9929 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9065   -0.0885    1.1846 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5073   -2.0100   -0.8410 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6433    3.6004   -1.1204 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3338   -0.8044   -0.4958 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0630    0.5451   -0.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4769    0.0837    0.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3728   -1.2678    0.6242 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0030   -1.6979    0.5788 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9219   -3.1703    0.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4985   -3.9812    1.1965 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9297   -0.6807   -0.2611 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1120    1.3199   -1.4525 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9985    0.9643    1.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1564    3.0501   -1.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2038    0.4995    2.3637 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2351    2.2649    1.0348 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2351   10.1303    7.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2558    8.6004    7.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  4  0  0  0
  4  3  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  6  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  8 11  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 12 19  1  0  0  0  0
  4 19  1  0  0  0  0
  7 22  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2014-M832-s001-mod

>  <DOI>
10.3390/M832

$$$$

File : molbank-2014-M831-s002.mol

 50 53  0  0  0                 1 V2000
   -1.1153   -0.3041    3.2136 C   0  0  0  0  0
   -1.1153   -1.7241    3.2136 C   0  0  0  0  0
    0.0607   -2.4030    3.2254 N   0  0  0  0  0
    1.1730   -1.6241    3.2365 C   0  0  0  0  0
    1.3285   -0.2815    3.4900 C   0  0  0  0  0
    0.1144    0.4059    3.2259 C   0  0  0  0  0
    2.3704   -2.1754    2.6043 N   0  0  0  0  0
    2.6348    0.3823    3.5938 C   0  0  0  0  0
    3.6646    0.9055    3.6757 N   0  0  0  0  0
    0.1313    1.8011    2.9621 C   0  0  0  0  0
    1.3610    2.5111    2.9743 C   0  0  0  0  0
    1.3794    3.9039    2.6986 C   0  0  0  0  0
    0.1682    4.5867    2.4105 C   0  0  0  0  0
   -1.0614    3.8767    2.3982 C   0  0  0  0  0
   -1.0800    2.4839    2.6740 C   0  0  0  0  0
   -2.3451   -2.4341    3.2136 C   0  0  0  0  0
   -3.5748   -1.7241    3.2136 C   0  0  0  0  0
   -4.8045   -2.4340    3.2013 C   0  0  0  0  0
   -4.8045   -3.8539    3.1890 C   0  0  0  0  0
   -3.5748   -4.5639    3.1890 C   0  0  0  0  0
   -2.3451   -3.8540    3.2013 C   0  0  0  0  0
    2.8537   -1.3488    1.4889 C   0  0  0  0  0
    4.0996   -1.9621    0.8635 C   0  0  0  0  0
    4.5674   -1.0997   -0.2672 C   0  0  0  0  0
    4.6439   -1.6319   -1.5814 C   0  0  0  0  0
    5.0760   -0.8104   -2.6561 C   0  0  0  0  0
    5.4314    0.5433   -2.4165 C   0  0  0  0  0
    5.3549    1.0755   -1.1023 C   0  0  0  0  0
    4.9229    0.2541   -0.0276 C   0  0  0  0  0
   -2.0679    0.2459    3.2136 H   0  0  0  0  0
    2.8165   -3.0719    2.9202 H   0  0  0  0  0
    2.3004    1.9803    3.1882 H   0  0  0  0  0
    2.3331    4.4520    2.6988 H   0  0  0  0  0
    0.1836    5.6637    2.1876 H   0  0  0  0  0
   -1.9985    4.4038    2.1658 H   0  0  0  0  0
   -2.0313    1.9321    2.6552 H   0  0  0  0  0
   -3.5748   -0.6241    3.2136 H   0  0  0  0  0
   -5.7571   -1.8840    3.1918 H   0  0  0  0  0
   -5.7570   -4.4038    3.1700 H   0  0  0  0  0
   -3.5747   -5.6637    3.1700 H   0  0  0  0  0
   -1.3924   -4.4039    3.1918 H   0  0  0  0  0
    3.1019   -0.3446    1.8996 H   0  0  0  0  0
    2.0418   -1.3046    0.7288 H   0  0  0  0  0
    3.8584   -2.9781    0.4785 H   0  0  0  0  0
    4.9023   -2.0328    1.6313 H   0  0  0  0  0
    4.3596   -2.6779   -1.7686 H   0  0  0  0  0
    5.1263   -1.2200   -3.6757 H   0  0  0  0  0
    5.7571    1.1823   -3.2505 H   0  0  0  0  0
    5.6212    2.1268   -0.9183 H   0  0  0  0  0
    4.8545    0.6690    0.9888 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 16  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5  8  1  0  0  0
  6 10  1  0  0  0
  7 22  1  6  0  0
  7 31  1  0  0  0
  8  9  3  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 32  1  0  0  0
 12 13  2  0  0  0
 12 33  1  0  0  0
 13 14  1  0  0  0
 13 34  1  0  0  0
 14 15  2  0  0  0
 14 35  1  0  0  0
 15 36  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 37  1  0  0  0
 18 19  2  0  0  0
 18 38  1  0  0  0
 19 20  1  0  0  0
 19 39  1  0  0  0
 20 21  2  0  0  0
 20 40  1  0  0  0
 21 41  1  0  0  0
 22 23  1  0  0  0
 22 42  1  0  0  0
 22 43  1  6  0  0
 23 24  1  6  0  0
 23 44  1  0  0  0
 23 45  1  1  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  6  0  0
 25 46  1  0  0  0
 26 27  2  0  0  0
 26 47  1  6  0  0
 27 28  1  1  0  0
 27 48  1  6  0  0
 28 29  2  0  0  0
 28 49  1  0  0  0
 29 50  1  1  0  0
M  END
>  <MOL_ID>
molbank-2014-M831-s002

>  <DOI>
10.3390/M831

$$$$

File : molbank-2014-M831-s002-mod.mol

 50 53  0  0  0                 1 V2000
   -0.0168    1.3872    0.0097 C   0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0
    1.1484   -0.6752   -0.0121 N   0  0  0  0  0
    2.3187   -0.0611   -0.0199 C   0  0  0  0  0
    2.3899    1.3430   -0.0131 C   0  0  0  0  0
    1.1896    2.0852    0.0019 C   0  0  0  0  0
    3.4846   -0.8070   -0.0346 N   0  0  0  0  0
    3.6579    2.0083   -0.0206 C   0  0  0  0  0
    4.6639    2.5361   -0.0266 N   0  0  0  0  0
    1.2113    3.5668    0.0092 C   0  0  0  0  0
    0.4378    4.2827   -0.9039 C   0  0  0  0  0
    0.4623    5.6624   -0.8923 C   0  0  0  0  0
    1.2520    6.3353    0.0227 C   0  0  0  0  0
    2.0219    5.6305    0.9307 C   0  0  0  0  0
    2.0009    4.2508    0.9328 C   0  0  0  0  0
   -1.2789   -0.7501    0.0102 C   0  0  0  0  0
   -1.2769   -2.1443    0.0027 C   0  0  0  0  0
   -2.4724   -2.8334    0.0104 C   0  0  0  0  0
   -3.6714   -2.1435    0.0255 C   0  0  0  0  0
   -3.6797   -0.7602    0.0330 C   0  0  0  0  0
   -2.4904   -0.0604    0.0313 C   0  0  0  0  0
    3.4179   -2.2704   -0.0414 C   0  0  0  0  0
    4.8356   -2.8455   -0.0575 C   0  0  0  0  0
    4.7670   -4.3509   -0.0645 C   0  0  0  0  0
    4.7244   -5.0354   -1.2648 C   0  0  0  0  0
    4.6614   -6.4162   -1.2711 C   0  0  0  0  0
    4.6416   -7.1128   -0.0772 C   0  0  0  0  0
    4.6851   -6.4284    1.1230 C   0  0  0  0  0
    4.7525   -5.0477    1.1293 C   0  0  0  0  0
   -0.9560    1.9204    0.0170 H   0  0  0  0  0
    4.3458   -0.3607   -0.0404 H   0  0  0  0  0
   -0.1788    3.7584   -1.6189 H   0  0  0  0  0
   -0.1361    6.2179   -1.5993 H   0  0  0  0  0
    1.2679    7.4152    0.0280 H   0  0  0  0  0
    2.6367    6.1613    1.6424 H   0  0  0  0  0
    2.5986    3.7017    1.6453 H   0  0  0  0  0
   -0.3414   -2.6839   -0.0094 H   0  0  0  0  0
   -2.4721   -3.9134    0.0042 H   0  0  0  0  0
   -4.6047   -2.6870    0.0311 H   0  0  0  0  0
   -4.6188   -0.2269    0.0445 H   0  0  0  0  0
   -2.4980    1.0196    0.0420 H   0  0  0  0  0
    2.8964   -2.6145    0.8518 H   0  0  0  0  0
    2.8798   -2.6055   -0.9281 H   0  0  0  0  0
    5.3571   -2.5014   -0.9507 H   0  0  0  0  0
    5.3738   -2.5104    0.8291 H   0  0  0  0  0
    4.7399   -4.4912   -2.1975 H   0  0  0  0  0
    4.6274   -6.9509   -2.2089 H   0  0  0  0  0
    4.5916   -8.1916   -0.0822 H   0  0  0  0  0
    4.6693   -6.9725    2.0558 H   0  0  0  0  0
    4.7903   -4.5132    2.0670 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 16  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5  8  1  0  0  0
  6 10  1  0  0  0
  7 22  1  0  0  0
  7 31  1  0  0  0
  8  9  3  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 32  1  0  0  0
 12 13  2  0  0  0
 12 33  1  0  0  0
 13 14  1  0  0  0
 13 34  1  0  0  0
 14 15  2  0  0  0
 14 35  1  0  0  0
 15 36  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 37  1  0  0  0
 18 19  2  0  0  0
 18 38  1  0  0  0
 19 20  1  0  0  0
 19 39  1  0  0  0
 20 21  2  0  0  0
 20 40  1  0  0  0
 21 41  1  0  0  0
 22 23  1  0  0  0
 22 42  1  0  0  0
 22 43  1  0  0  0
 23 24  1  0  0  0
 23 44  1  0  0  0
 23 45  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 46  1  0  0  0
 26 27  2  0  0  0
 26 47  1  0  0  0
 27 28  1  0  0  0
 27 48  1  0  0  0
 28 29  2  0  0  0
 28 49  1  0  0  0
 29 50  1  0  0  0
M  END
>  <MOL_ID>
molbank-2014-M831-s002-mod

>  <DOI>
10.3390/M831

$$$$

File : molbank-2014-M830-s002.mol

 28 30  0  0  0  0  0  0  0  0999 V2000
   -4.3285    0.4699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3285   -0.3551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6140   -0.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8995   -0.3551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8995    0.4699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6140    0.8824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1851   -0.7676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4706   -0.3551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4706    0.4699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1851    0.8824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7561    0.8824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3021    0.8566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1271    0.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3979    0.0773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2227    0.0941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4617    0.8837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7846    1.3550    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1254    0.6834    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7561    1.7074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3729   -0.3564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5520   -1.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0314   -0.5407    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0305   -1.7066    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1354   -1.7074    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9819    0.5833    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6964    0.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4109    0.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1254    0.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 13  1  0
  1 18  1  0
 11 19  2  0
  8 20  1  0
  8 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 16 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  21  22  23  24
M  SBL   1  1  23
M  SMT   1 CF3
M  SBV   1 23   -8.1525    4.3588
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  4  25  26  27  28
M  SBL   2  1  27
M  SMT   2 SCH2CH=CH2
M  SBV   2 27   -8.5508    4.8273
M  END
>  <MOL_ID>
molbank-2014-M830-s002

>  <DOI>
10.3390/M830

$$$$

File : molbank-2014-M830-s002-mod.mol

 28 30  0  0  0  0  0  0  0  0999 V2000
   -0.0175    1.3837    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0010   -0.0024   -0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2003   -0.6909   -0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3948    0.0061   -0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3795    1.4121   -0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1652    2.0967   -0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5872   -0.6393   -0.0359 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6596   -0.0217   -0.7484 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7764    1.4317   -0.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6647    2.1279   -0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0824    2.0885   -0.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1721    3.4112   -0.1299 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4001    4.0563   -0.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5300    3.5025   -0.5596 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5526    4.2388   -0.6096 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4033    5.5013   -0.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6993    5.7740    0.0364 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5347    2.2273    0.0091 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.0891    1.4406   -0.5936 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8824   -0.6913   -0.4350 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3981   -0.1328   -2.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1960    0.5106   -2.5648 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4469    0.4714   -2.9534 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3125   -1.4820   -2.6117 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.6740    6.7219   -0.3348 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1493    5.7747   -0.8008 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3426    6.6939   -0.8465 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3288    6.5295   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 13  1  0
  1 18  1  0
 11 19  2  0
  8 20  1  0
  8 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 16 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  21  22  23  24
M  SBL   1  1  23
M  SMT   1 CF3
M  SBV   1 23   -8.1525    4.3588
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  4  25  26  27  28
M  SBL   2  1  27
M  SMT   2 SCH2CH=CH2
M  SBV   2 27   -8.5508    4.8273
M  END
>  <MOL_ID>
molbank-2014-M830-s002-mod

>  <DOI>
10.3390/M830

$$$$

File : molbank-2014-M829-s001.mol

 22 25  0  0  0  0  0  0  0  0999 V2000
   -0.2707   -0.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0957   -0.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3511   -0.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6840   -1.4717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0162   -0.9872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6473    0.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4544    0.2405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7098   -0.5439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1582   -1.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0305    0.3760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2130    0.4624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1210    1.2137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4426   -0.3387    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2497   -0.1677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3364    0.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5830    0.9888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6845   -2.2938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0042    0.8518    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.0042    1.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9184    1.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1650    2.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4972    1.8093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  1  2  0
  2  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  3  1  0
 10 11  1  0
 11  1  1  0
 12 11  2  0
 10 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 10  1  0
  4 17  1  0
  7 18  1  0
 15 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 16  1  0
M  END
>  <MOL_ID>
molbank-2014-M829-s001

>  <DOI>
10.3390/M829

$$$$

File : molbank-2014-M829-s001-mod.mol

 22 25  0  0  0  0  0  0  0  0999 V2000
   -0.0179    1.4706    0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3572   -0.3699   -0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1004    0.7931   -0.0137 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2863    1.8747   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9865   -0.9848    0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6273   -2.3157   -0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7125   -2.6788   -0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7000   -1.7182   -0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0634    3.6732    0.0273 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2045    2.3328    0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155    1.8383    0.0236 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1423    4.3900    0.0247 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1083    5.6517    0.0330 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4461    5.8652    0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0768    4.6097    0.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5153    0.8474   -0.0265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9651   -3.6521   -0.0001 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.2300    7.0255    0.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5910    6.9278    0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2132    5.6865    0.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4638    4.5306    0.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  1  2  0
  2  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  3  1  0
 10 11  1  0
 11  1  1  0
 12 11  2  0
 10 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 10  1  0
  4 17  1  0
  7 18  1  0
 15 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 16  1  0
M  END
>  <MOL_ID>
molbank-2014-M829-s001-mod

>  <DOI>
10.3390/M829

$$$$

File : molbank-2014-M828-s002.mol

 27 29  0  0  0  0  0  0  0  0999 V2000
   -3.8313   -1.7826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4872   -2.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8058   -2.3669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4684   -1.7748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8125   -1.1866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4940   -1.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4752   -0.5945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7938   -0.5906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4564    0.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7761    0.0054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4394    0.5965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2410    0.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5772    1.1905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8000    0.5887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5839    0.0142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2563    1.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5925    1.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2717    1.7885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2496    2.3708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6754    1.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3223    1.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3184    2.1352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691    2.3420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5376    0.5721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0466    0.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6935    0.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8313    1.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  9 14  2  0
 12 15  2  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 20 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 21  1  0
M  END
>  <MOL_ID>
molbank-2014-M828-s002

>  <DOI>
10.3390/M828

$$$$

File : molbank-2014-M828-s002-mod.mol

 27 29  0  0  0  0  0  0  0  0999 V2000
   -0.0167    1.3781    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2084   -0.6789   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3960    0.0285   -0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3773    1.4107   -0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1710    2.0855    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    2.1819   -0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0752    2.4361   -1.3943 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2203    3.1199   -1.5781 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6515    3.3894   -2.8263 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8975    4.1335   -3.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1518    4.3001   -4.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2488    4.9578   -4.9270 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8651    3.4942   -0.6185 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3693    3.8423   -5.3078 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4961    5.1197   -6.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7778    5.8851   -6.5675 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2090    6.1546   -7.8157 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4190    6.2573   -5.6134 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3558    6.8412   -8.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3808    6.8698   -9.5678 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2785    6.2174  -10.0107 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5843    5.7876   -9.0168 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3775    7.4420   -7.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4115    8.0636   -8.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4373    8.0925   -9.4932 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4419    7.5078  -10.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  9 14  2  0
 12 15  2  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 20 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 21  1  0
M  END
>  <MOL_ID>
molbank-2014-M828-s002-mod

>  <DOI>
10.3390/M828

$$$$

File : molbank-2014-M827-s001.mol

 59 59  0  0  0  0  0  0  0  0999 V2000
   -3.0669    1.4411   -1.5654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3747    0.9517   -2.7721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5509    0.0199   -2.9308 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1804   -0.1890   -1.6414 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2757   -1.0037   -1.5383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9308   -1.2211   -0.1964 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2266   -0.4714    0.8086 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9741    2.3068   -1.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7108    1.2558   -3.7344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5586    0.6349   -3.8931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7178   -1.5486   -2.5216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6640   -0.5168    2.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3785   -0.7522   -0.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2890   -1.9007    0.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7543   -3.1453    0.3801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6027   -4.2155    0.6639 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9857   -4.0410    0.6153 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5204   -2.7964    0.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6720   -1.7262   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7703    0.3426    3.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9991    0.4570    4.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1663    1.2578    5.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1048    1.9442    4.5797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8760    1.8298    3.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7088    1.0290    2.4269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7502   -0.2899   -5.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0417    1.9843   -4.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1557    2.8571    5.4706 B   0  5  0  0  0  0  0  0  0  0  0  0
   -2.0738    3.4954    4.5797 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4848    1.9943    6.5556 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9885    3.9661    6.1399 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4558   -0.6155    0.7177 K   0  3  0  0  0  0  0  0  0  0  0  0
   -4.1992   -0.9560   -3.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8100    0.2676   -0.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9010   -2.3038    0.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4169    0.0925    0.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8780    2.6053   -0.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1329    3.2138   -2.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0442    1.7889   -1.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5321    0.7739   -3.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6208   -1.5663    2.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7096   -0.1416    2.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5380    0.0557    0.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6000   -0.3636   -1.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6636   -3.2829    0.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1811   -5.1971    0.9260 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6547   -4.8850    0.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6111   -2.6588    0.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0937   -0.7446   -0.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8361   -0.0844    4.8527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3468    1.3481    6.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0388    2.3710    2.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5283    0.9387    1.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4866    0.1596   -5.7912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1280   -1.2760   -4.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7767   -0.4289   -5.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7774    2.4346   -5.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9022    2.6603   -3.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0682    1.8442   -4.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  8  1  0
  2  3  1  0
  2  9  2  0
  3  4  1  0
  3 10  1  0
  3 33  1  0
  4  5  1  0
  4 34  1  0
  5  6  1  0
  5 11  2  0
  6  7  1  0
  6 13  1  0
  6 35  1  0
 12  7  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  8 39  1  0
 10 26  1  0
 10 27  1  0
 10 40  1  0
 12 20  1  0
 12 41  1  0
 12 42  1  0
 13 14  1  0
 13 43  1  0
 13 44  1  0
 14 15  1  0
 14 19  2  0
 15 16  2  0
 15 45  1  0
 16 17  1  0
 16 46  1  0
 17 18  2  0
 17 47  1  0
 18 19  1  0
 18 48  1  0
 19 49  1  0
 20 21  1  0
 20 25  2  0
 21 22  2  0
 21 50  1  0
 22 23  1  0
 22 51  1  0
 23 24  2  0
 23 28  1  0
 24 25  1  0
 24 52  1  0
 25 53  1  0
 26 54  1  0
 26 55  1  0
 26 56  1  0
 27 57  1  0
 27 58  1  0
 27 59  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
M  CHG  2  28  -1  32   1
M  END
>  <MOL_ID>
molbank-2014-M827-s001

>  <DOI>
10.3390/M827

$$$$

File : molbank-2014-M827-s001-mod.mol

 59 59  0  0  0  0  0  0  0  0999 V2000
   -0.6647    0.9726    1.5856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5176   -0.3182    1.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7268   -1.1500    0.9058 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3040   -2.5131    0.5747 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0726   -3.2822   -0.2217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6377   -4.6843   -0.5624 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6391   -5.3087   -1.4372 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5436    1.7128    1.9026 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5842   -0.8131    1.2181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6758   -1.1877    2.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1141   -2.8460   -0.6641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6046   -6.7722   -1.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2885   -4.6390   -1.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4319   -3.8689   -2.5699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1339   -2.5195   -2.6049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2655   -1.8130   -3.7858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6946   -2.4560   -4.9318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9918   -3.8056   -4.8970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8560   -4.5130   -3.7171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6027   -7.3787   -2.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2187   -7.7074   -3.5552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1342   -8.2637   -4.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4336   -8.4917   -4.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8173   -8.1638   -2.7289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9006   -7.6116   -1.8538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1173    0.2358    2.4512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9034   -2.0322    1.7581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4643   -9.1168   -4.9996 B   0  5  0  0  0  0  0  0  0  0  0  0
   -6.4322  -10.4819   -4.8880 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7204   -8.6631   -4.6941 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1479   -8.7560   -6.2828 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2085    7.7402    8.3058 K   0  3  0  0  0  0  0  0  0  0  0  0
   -2.2398   -0.7108    0.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4710   -2.8619    0.9285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5413   -5.2675    0.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5624   -4.9513   -1.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0454    1.2439    2.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2085    1.7100    1.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2838    2.7402    2.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1628   -1.6269    2.9609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6052   -7.1335   -1.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8567   -7.0584   -0.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4471   -4.1481   -0.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0407   -5.6548   -1.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2014   -2.0171   -1.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0334   -0.7586   -3.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7981   -1.9039   -5.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3274   -4.3079   -5.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0847   -5.5682   -3.6908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2036   -7.5293   -3.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8344   -8.5198   -5.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8325   -8.3416   -2.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1994   -7.3588   -0.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6303    0.6751    1.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7934    0.2090    3.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2427    0.8375    2.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5889   -3.0463    1.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5795   -2.0590    2.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4164   -1.5930    0.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  8  1  0
  2  3  1  0
  2  9  2  0
  3  4  1  0
  3 10  1  0
  3 33  1  0
  4  5  1  0
  4 34  1  0
  5  6  1  0
  5 11  2  0
  6  7  1  0
  6 13  1  0
  6 35  1  0
 12  7  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  8 39  1  0
 10 26  1  0
 10 27  1  0
 10 40  1  0
 12 20  1  0
 12 41  1  0
 12 42  1  0
 13 14  1  0
 13 43  1  0
 13 44  1  0
 14 15  1  0
 14 19  2  0
 15 16  2  0
 15 45  1  0
 16 17  1  0
 16 46  1  0
 17 18  2  0
 17 47  1  0
 18 19  1  0
 18 48  1  0
 19 49  1  0
 20 21  1  0
 20 25  2  0
 21 22  2  0
 21 50  1  0
 22 23  1  0
 22 51  1  0
 23 24  2  0
 23 28  1  0
 24 25  1  0
 24 52  1  0
 25 53  1  0
 26 54  1  0
 26 55  1  0
 26 56  1  0
 27 57  1  0
 27 58  1  0
 27 59  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
M  CHG  2  28  -1  32   1
M  END
>  <MOL_ID>
molbank-2014-M827-s001-mod

>  <DOI>
10.3390/M827

$$$$

File : molbank-2014-M826-s002.mol

 23 25  0  0  0  0  0  0  0  0999 V2000
   -0.0180    1.4727    0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2218   -0.6862   -0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2405   -2.0572   -0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0396   -2.7726   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1802   -2.0901    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1986   -0.7192    0.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0265    2.0949    0.0035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1942    2.1307    0.0193 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2127    3.4965    0.0268 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0172   -5.0616   -0.0160 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0596   -4.2485   -0.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1292   -5.0114   -0.0366 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7724   -6.2475   -0.0402 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5409   -6.3226   -0.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3450   -7.5601   -0.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7131   -8.8110   -0.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4773   -9.9666   -0.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8569   -9.8849   -0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4850   -8.6514   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7392   -7.4912   -0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6422   -8.8901   -0.0601 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2156  -10.1989   -0.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  2  7  2  0
  9 10  1  0
  1  8  2  0
  1  9  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 11 15  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 16 21  2  0
 22 23  1  0
 17 22  1  0
 15 16  1  0
  5 12  1  0
M  END
>  <MOL_ID>
molbank-2014-M826-s002

>  <DOI>
10.3390/M826

$$$$

File : molbank-2014-M826-s002-mod.mol

 23 25  0  0  0  0  0  0  0  0999 V2000
   -0.0180    1.4727    0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2218   -0.6862   -0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2405   -2.0572   -0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0396   -2.7726   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1802   -2.0901    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1986   -0.7192    0.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0265    2.0949    0.0035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1942    2.1307    0.0193 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2127    3.4965    0.0268 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0172   -5.0616   -0.0160 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0596   -4.2485   -0.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1292   -5.0114   -0.0366 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7724   -6.2475   -0.0402 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5409   -6.3226   -0.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3450   -7.5601   -0.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7131   -8.8110   -0.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4773   -9.9666   -0.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8569   -9.8849   -0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4850   -8.6514   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7392   -7.4912   -0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6422   -8.8901   -0.0601 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2156  -10.1989   -0.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  2  7  2  0
  9 10  1  0
  1  8  2  0
  1  9  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 11 15  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 16 21  2  0
 22 23  1  0
 17 22  1  0
 15 16  1  0
  5 12  1  0
M  END
>  <MOL_ID>
molbank-2014-M826-s002-mod

>  <DOI>
10.3390/M826

$$$$

File : molbank-2014-M825-s001.mol

 24 26  0  0  0  0  0  0  0  0999 V2000
    0.0509    1.5066   -0.6898 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2934    0.4318   -1.7314 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3518    0.8850   -2.6448 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6254    1.0999   -1.9436 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4366    2.1902   -0.9069 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2569    2.0494   -0.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2768    2.3549    1.1589 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4662    0.2413   -3.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2934    3.2290   -0.7973 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5333    3.2447   -1.5848 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2501    2.0611   -1.7936 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4121    2.0839   -2.5333 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8751    3.2735   -3.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1780    4.4498   -2.8743 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0040    4.4468   -2.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1911    1.9474   -0.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3654    1.2748   -0.9638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4788    2.0252   -1.3760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5807    1.3792   -1.9133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5832    0.0036   -2.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4875   -0.7414   -1.6367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3798   -0.1172   -1.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3185    5.6015   -1.9431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4758    3.3761   -1.2481 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  2  0
  3  8  1  0
  5  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  1 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 15 23  1  0
 18 24  1  0
M  END
>  <MOL_ID>
molbank-2014-M825-s001

>  <DOI>
10.3390/M825

$$$$

File : molbank-2014-M825-s001-mod.mol

 24 26  0  0  0  0  0  0  0  0999 V2000
    0.0509    1.5066   -0.6898 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2934    0.4318   -1.7314 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3518    0.8850   -2.6448 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6254    1.0999   -1.9436 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4366    2.1902   -0.9069 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2569    2.0494   -0.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2768    2.3549    1.1589 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4662    0.2413   -3.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2934    3.2290   -0.7973 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5333    3.2447   -1.5848 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2501    2.0611   -1.7936 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4121    2.0839   -2.5333 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8751    3.2735   -3.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1780    4.4498   -2.8743 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0040    4.4468   -2.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1911    1.9474   -0.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3654    1.2748   -0.9638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4788    2.0252   -1.3760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5807    1.3792   -1.9133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5832    0.0036   -2.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4875   -0.7414   -1.6367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3798   -0.1172   -1.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3185    5.6015   -1.9431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4758    3.3761   -1.2481 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  2  0
  3  8  1  0
  5  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  1 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 15 23  1  0
 18 24  1  0
M  END
>  <MOL_ID>
molbank-2014-M825-s001-mod

>  <DOI>
10.3390/M825

$$$$

File : molbank-2014-M823-s003.mol

 12 13  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.2674    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6792    0.1876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6792    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  2  9  1  0  0  0  0
  1  7  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <MOL_ID>
molbank-2014-M823-s003

>  <DOI>
10.3390/M823

$$$$

File : molbank-2014-M823-s003-mod.mol

 12 13  0  0  0  0  0  0  0  0999 V2000
   -0.0169    1.3971    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2552   -0.6645   -0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4110    0.0501   -0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3863    1.4399   -0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1870    2.1098    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6827    1.9649    0.0215 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2960    0.3207    0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2849   -0.5609    0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6706   -0.0279    0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4239    0.7460    0.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0005   -1.1960    0.0168 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  2  9  1  0  0  0  0
  1  7  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <MOL_ID>
molbank-2014-M823-s003-mod

>  <DOI>
10.3390/M823

$$$$

File : molbank-2014-M822-s001.mol

 54 55  0  0  0  0  0  0  0  0999 V2000
   -3.2096    1.6198    2.8924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7563    1.9925    1.7192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9655    2.3311    0.6806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6197    2.3153    0.7997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0818    1.9308    1.9777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8682    1.5870    3.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4667    2.2360   -0.3481 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1171    2.6354    0.9743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4260    1.9126    2.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5098    0.7266   -0.6612 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9074    0.0844   -0.6579 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8520   -1.4088   -1.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2302   -2.0937   -0.9572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8643    2.6446   -0.3004 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2840   -1.3764   -1.7941 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1371   -3.5815   -1.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2879   -0.8731   -1.3417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2665    1.1371    4.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2678    2.0075    1.5750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5880    2.7610   -0.6379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0087    1.2988    3.9489 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1210    3.0307   -1.4899 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295   -1.3752   -3.1096 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7981   -0.7202   -4.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2116    2.4287    0.9756 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0059    3.7378    1.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7347    2.4123    3.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7722    0.8533    2.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0454    0.5587   -1.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1296    0.1645    0.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3709    0.1841    0.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5655    0.6146   -1.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4273   -1.5217   -2.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1545   -1.9316   -0.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5815   -2.0383    0.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4546   -4.1278   -0.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1360   -4.0718   -1.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7478   -3.7198   -2.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8858    0.3657    4.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2761    0.6455    4.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1580    2.0091    5.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5938    1.5500    0.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7972    1.4236    2.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6485    3.0529    1.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9125    3.3737   -1.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8836    1.8643   -1.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4812    3.4070   -0.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4791    1.2095    4.7557 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2159    2.8456   -1.5537 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6728    2.7721   -2.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9889    4.1278   -1.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8788    0.3576   -3.7362 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3656   -0.8044   -5.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7972   -1.2107   -3.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  1  6  2  0
  1 21  1  0
  3  2  2  0
  2 19  1  0
  4  3  1  0
 20  3  1  0
  4  5  2  0
 14  4  1  0
  6  5  1  0
  5  9  1  0
  6 18  1  0
  7  8  1  0
  7 10  1  0
  7 14  1  0
  7 22  1  0
  9  8  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 10 11  1  0
 10 29  1  0
 10 30  1  0
 11 12  1  0
 11 31  1  0
 11 32  1  0
 12 13  1  0
 12 33  1  0
 12 34  1  0
 13 15  1  0
 16 13  1  0
 13 35  1  0
 15 17  2  0
 15 23  1  0
 16 36  1  0
 16 37  1  0
 16 38  1  0
 18 39  1  0
 18 40  1  0
 18 41  1  0
 19 42  1  0
 19 43  1  0
 19 44  1  0
 20 45  1  0
 20 46  1  0
 20 47  1  0
 21 48  1  0
 22 49  1  0
 22 50  1  0
 22 51  1  0
 23 24  1  0
 24 52  1  0
 24 53  1  0
 24 54  1  0
M  END
>  <MOL_ID>
molbank-2014-M822-s001

>  <DOI>
10.3390/M822

$$$$

File : molbank-2014-M822-s001-mod.mol

 54 55  0  0  0  0  0  0  0  0999 V2000
   -0.0167    1.3830    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2071   -0.6754   -0.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4048    0.0325   -0.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3854    1.4159   -0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1751    2.0891    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7627    0.0232   -0.3946 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8339    1.3343    0.3985 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6610    2.2196   -0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9827   -0.8416   -0.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9719   -2.0900   -0.9554 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1918   -2.9549   -0.6318 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1810   -4.2033   -1.5162 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5704   -0.6671   -0.0183 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3125   -5.1138   -1.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3527   -3.7928   -2.9801 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0517   -4.7967   -0.2122 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1546    3.5959    0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2920   -0.7764    0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2263   -2.1823   -0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2027    2.0482    0.0189 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7309    0.3288   -1.8934 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4991   -6.2770   -1.7571 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6085   -7.1035   -1.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7638    1.1226    1.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7745    1.8421    0.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8394    2.5955   -1.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5699    3.0593    0.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8924   -0.2713   -0.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9498   -1.1386    0.9772 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0622   -2.6604   -0.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0048   -1.7930   -2.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1016   -2.3845   -0.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1589   -3.2519    0.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2327   -4.7266   -1.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5344   -3.1343   -3.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3011   -3.2695   -3.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3450   -4.6822   -3.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1592    3.9542    1.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0348    3.9738   -0.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2551    3.9496   -0.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6124   -0.9570   -1.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1437   -1.7295    0.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0558   -0.2011    0.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2228   -2.5402   -1.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1249   -2.5369    0.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3451   -2.5596    0.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5415    2.2359    0.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6338    0.8717   -2.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6803   -0.6049   -2.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8558    0.9373   -2.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6464   -8.0118   -1.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5413   -6.5517   -1.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4706   -7.3675   -0.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  1  6  2  0
  1 21  1  0
  3  2  2  0
  2 19  1  0
  4  3  1  0
 20  3  1  0
  4  5  2  0
 14  4  1  0
  6  5  1  0
  5  9  1  0
  6 18  1  0
  7  8  1  0
  7 10  1  0
  7 14  1  0
  7 22  1  0
  9  8  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 10 11  1  0
 10 29  1  0
 10 30  1  0
 11 12  1  0
 11 31  1  0
 11 32  1  0
 12 13  1  0
 12 33  1  0
 12 34  1  0
 13 15  1  0
 16 13  1  0
 13 35  1  0
 15 17  2  0
 15 23  1  0
 16 36  1  0
 16 37  1  0
 16 38  1  0
 18 39  1  0
 18 40  1  0
 18 41  1  0
 19 42  1  0
 19 43  1  0
 19 44  1  0
 20 45  1  0
 20 46  1  0
 20 47  1  0
 21 48  1  0
 22 49  1  0
 22 50  1  0
 22 51  1  0
 23 24  1  0
 24 52  1  0
 24 53  1  0
 24 54  1  0
M  END
>  <MOL_ID>
molbank-2014-M822-s001-mod

>  <DOI>
10.3390/M822

$$$$

File : molbank-2014-M821-s001.mol

 18 19  0  0  0  0  0  0  0  0  3 V2000
    1.4444    4.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8610    3.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2499    3.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9444    1.8443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2499    0.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8610    0.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0833    0.6415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1666    1.8443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7777    1.8443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0833    3.0471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6944    3.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999    4.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5277    5.4528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9166    5.4528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6111    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9166    3.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5277    3.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8333    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 18  1  1  0
  8  6  1  0
  6  5  2  0
  5  4  1  0
  4  3  2  0
  3  2  1  0
  2  8  2  0
  9  7  2  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 12 11  1  0
 15 12  1  0
 18 17  1  0
 17 16  2  0
 16 15  1  0
 15 14  2  0
 14 13  1  0
 13 18  2  0
A    1
NO2
M  END
>  <MOL_ID>
molbank-2014-M821-s001

>  <DOI>
10.3390/M821

$$$$

File : molbank-2014-M821-s001-mod.mol

 18 19  0  0  0  0  0  0  0  0  3 V2000
   -0.0169    1.3958    0.0097 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3116   -5.9083   -4.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6579   -6.2406   -5.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3084   -7.4753   -5.8775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6102   -8.3844   -5.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2570   -8.0643   -3.8082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6180   -7.2674   -1.2104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6069   -6.8206   -3.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2321   -6.4710   -1.8931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5714   -5.2693   -1.3860 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2000   -4.9228   -0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0586   -4.1731   -0.0204 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1909   -0.7147    0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1722   -2.0954    0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0396   -2.7733   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2326   -2.0627   -0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2139   -0.6819   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
 18  1  1  0
  8  6  1  0
  6  5  2  0
  5  4  1  0
  4  3  2  0
  3  2  1  0
  2  8  2  0
  9  7  2  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 12 11  1  0
 15 12  1  0
 18 17  1  0
 17 16  2  0
 16 15  1  0
 15 14  2  0
 14 13  1  0
 13 18  2  0
A    1
NO2
M  END
>  <MOL_ID>
molbank-2014-M821-s001-mod

>  <DOI>
10.3390/M821

$$$$

File : molbank-2014-M820-s002.mol

 20 20  0  0  0  0  0  0  0  0999 V2000
   -3.5039    0.8370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5039   -0.7613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1197   -1.5604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7356   -0.7613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7356    0.8370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1197   -3.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6327    1.9658    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6469   -1.5594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0294   -0.7613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4119   -1.5594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7944   -0.7613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6469   -3.1558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1765    1.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5588    2.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1803   -0.5370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5550    3.9529    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.1769   -1.5594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7951   -3.9529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1769   -3.1551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5588   -3.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  1  5  1  0
  3  6  1  0
  1  7  1  0
  4  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  8 12  2  0
  7 13  1  0
 13 14  1  0
 13 15  2  0
 14 16  1  0
 11 17  1  0
 17 19  1  0
 18 19  2  0
 19 20  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  17  18  19  20
M  SBL   1  1  17
M  SMT   1 OAc
M  SBV   1 17  -10.5996    7.0087
M  END
>  <MOL_ID>
molbank-2014-M820-s002

>  <DOI>
10.3390/M820

$$$$

File : molbank-2014-M820-s002-mod.mol

 20 20  0  0  0  0  0  0  0  0999 V2000
   -0.1507    1.1989   -0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0518   -0.1447    0.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3885   -0.3857    0.0065 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0538    0.8182   -0.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1061    1.8198   -0.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0178   -1.7084    0.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3981    1.8500   -0.0197 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5085    1.0027   -0.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0319    2.2424    0.0153 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4774    2.4369   -0.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8057    3.9261    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2430    0.0365   -0.1497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4555    3.1961   -0.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7914    3.8934   -0.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4318    3.8463   -0.0814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5377    5.6778   -0.1094 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4831    4.3829    1.3411 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1704    6.4026    0.7653 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7139    5.6762    1.6161 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4036    6.2223    2.9860 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  1  5  1  0
  3  6  1  0
  1  7  1  0
  4  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  8 12  2  0
  7 13  1  0
 13 14  1  0
 13 15  2  0
 14 16  1  0
 11 17  1  0
 17 19  1  0
 18 19  2  0
 19 20  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  17  18  19  20
M  SBL   1  1  17
M  SMT   1 OAc
M  SBV   1 17  -10.5996    7.0087
M  END
>  <MOL_ID>
molbank-2014-M820-s002-mod

>  <DOI>
10.3390/M820

$$$$

File : molbank-2014-M819-s001.mol

 34 38  0  0  0  0  0  0  0  0999 V2000
   -3.1372   -0.1479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3946   -0.9318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7288   -1.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0597   -0.9358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3123   -0.1504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3452   -1.3483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6307   -0.9358    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0841   -1.3483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6971   -0.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3615   -0.0425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4590   -0.1288    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8090   -0.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4644   -0.9785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0775   -0.4265    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8744   -0.6399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8639    0.3706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4930   -0.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9055   -1.7109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7305   -1.7109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1430   -0.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7305   -0.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9055   -0.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8281    0.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0042    0.9091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6616    1.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1430    0.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9668   -0.0534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3094   -0.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5128    0.8687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9991    0.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4855    0.8687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4855    1.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9991    1.7109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5128    1.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  2  0
  6  4  1  0
  7  6  1  0
  8  7  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  7  1  0
  4 12  1  0
 13  9  1  0
 14 13  1  0
 15 14  1  0
 16 14  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 17 22  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 23 28  1  0
  1 23  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 29 34  1  0
 16 29  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  6  17  18  19  20  21  22
M  SBL   1  1  18
M  SMT   1 Ph
M  SBV   1 18   -7.0700    5.9953
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  6  23  24  25  26  27  28
M  SBL   2  1  31
M  SMT   2 Ph
M  SBV   2 31   -8.3795    6.7514
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  6  29  30  31  32  33  34
M  SBL   3  1  38
M  SMT   3 Ph
M  SBV   3 38   -7.0396    6.8499
M  END
>  <MOL_ID>
molbank-2014-M819-s001

>  <DOI>
10.3390/M819

$$$$

File : molbank-2014-M819-s001-mod.mol

 34 38  0  0  0  0  0  0  0  0999 V2000
    0.4452    1.3119   -1.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4941   -0.0360   -1.0923 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7411   -0.4473   -0.4953 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6146    0.8118   -0.7158 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5965    1.8720   -0.8496 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5165    1.0697    0.4929 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2395    2.3296    0.3027 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2462    3.3769    1.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0350    4.3209    0.5949 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4666    3.8115   -0.5643 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9819    2.6283   -0.7054 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4428    0.6849   -1.9960 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3622    5.6787    1.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6475    5.6171    1.8694 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2303    6.9571    2.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4983    4.9581    3.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7021    6.8340    2.3193 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6259    6.9309    1.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9761    6.8180    1.5699 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4024    6.6085    2.8681 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4787    6.5125    3.8920 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1288    6.6298    3.6182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8071    2.0805   -1.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0126    1.4141   -1.4500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1776    2.1361   -1.6090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1517    3.5180   -1.5506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9593    4.1848   -1.3327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7877    3.4741   -1.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5296    5.7395    4.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1985    5.3698    4.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3110    6.0831    4.8557 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7548    7.1658    5.5917 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0861    7.5349    5.5442 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9733    6.8225    4.7592 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  2  0
  6  4  1  0
  7  6  1  0
  8  7  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  7  1  0
  4 12  1  0
 13  9  1  0
 14 13  1  0
 15 14  1  0
 16 14  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 17 22  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 23 28  1  0
  1 23  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 29 34  1  0
 16 29  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  6  17  18  19  20  21  22
M  SBL   1  1  18
M  SMT   1 Ph
M  SBV   1 18   -7.0700    5.9953
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  6  23  24  25  26  27  28
M  SBL   2  1  31
M  SMT   2 Ph
M  SBV   2 31   -8.3795    6.7514
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  6  29  30  31  32  33  34
M  SBL   3  1  38
M  SMT   3 Ph
M  SBV   3 38   -7.0396    6.8499
M  END
>  <MOL_ID>
molbank-2014-M819-s001-mod

>  <DOI>
10.3390/M819

$$$$

File : molbank-2014-M818-s001.mol

 14 15  0  0  0  0  0  0  0  0999 V2000
   -0.2223   -0.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2234   -1.7648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4914   -2.1777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4896   -0.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2050   -0.9338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2057   -1.7607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9210   -2.1716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6361   -1.7569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6313   -0.9269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9154   -0.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3458   -2.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9417   -2.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3417   -2.9917    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9458   -2.9958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0  0  0  0
  1  2  2  0  0  0  0
  7  8  2  0  0  0  0
  5  4  2  0  0  0  0
  8  9  1  0  0  0  0
  4  1  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
  2  3  1  0  0  0  0
  2 12  1  0  0  0  0
  5  6  1  0  0  0  0
 11 13  1  0  0  0  0
  3  6  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2014-M818-s001

>  <DOI>
10.3390/M818

$$$$

File : molbank-2014-M818-s001-mod.mol

 14 15  0  0  0  0  0  0  0  0999 V2000
   -0.0168    1.3891    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1784   -0.6890   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1405    2.1058    0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3742    1.4337   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3935    0.0164   -0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6277   -0.6558   -0.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7846    0.0608   -0.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7657    1.4544   -0.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5898    2.1392   -0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1060   -0.6634   -0.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2992   -0.7640    0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5018   -0.8804   -1.3858 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7240   -0.9970   -1.3334 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0  0  0  0
  1  2  2  0  0  0  0
  7  8  2  0  0  0  0
  5  4  2  0  0  0  0
  8  9  1  0  0  0  0
  4  1  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
  2  3  1  0  0  0  0
  2 12  1  0  0  0  0
  5  6  1  0  0  0  0
 11 13  1  0  0  0  0
  3  6  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2014-M818-s001-mod

>  <DOI>
10.3390/M818

$$$$

File : molbank-2014-M816-s001.mol

 29 33  0  0  0  0  0  0  0  0999 V2000
   -0.1186    0.7144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5311    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2939    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0083    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2455   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7228    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4372    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4372    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7228    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0083    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1517    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9600    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6744   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6744   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9600   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2455   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3889   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6024   -2.4468    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8055   -2.2333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3652    2.4468    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5683    2.2332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9577   -0.9949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3348   -0.4540    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4987   -0.3720    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5806   -1.5358    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8662    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4537    0.5230    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5806    0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2787    1.9520    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  1  1  0
  3  4  1  0
  2  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  4  1  0
  8 11  1  0
  5 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16  5  1  0
 14 17  1  0
 17 18  1  0
 18 19  2  0
 19 17  1  0
 11 20  1  0
 20 21  2  0
 21 11  1  0
 17 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 11 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  22  23  24  25
M  SBL   1  1  26
M  SMT   1 ^CF3
M  SBV   1  26    0.5688   -0.6550
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  4  26  27  28  29
M  SBL   2  1  30
M  SMT   2 CF3
M  SBV   2  30   -0.7145    0.4125
M  END
>  <MOL_ID>
molbank-2014-M816-s001

>  <DOI>
10.3390/M816

$$$$

File : molbank-2014-M816-s001-mod.mol

 29 33  0  0  0  0  0  0  0  0999 V2000
   -0.0173    1.4248    0.0099 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2831    0.8325   -0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0700    0.8999   -1.2892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3625   -0.7183    1.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1284    0.0352   -1.4972 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8502    0.0971   -2.6745 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5135    1.0232   -3.6439 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4546    1.8872   -3.4362 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7300    1.8225   -2.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3011    1.0913   -4.9269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0415   -2.0532    1.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3759   -2.7084    2.6091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0309   -2.0285    3.6189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3511   -0.6934    3.4585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0128   -0.0371    2.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3964   -2.7431    4.8944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3359   -3.4131    5.6512 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7317   -2.3431    6.1372 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4313   -0.1238   -5.7349 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6365    0.7185   -6.1781 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8175   -3.3048    4.9711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0086   -4.2322    3.9412 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0039   -3.9346    6.2063 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7394   -2.2612    4.8359 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4267    2.1265   -4.9749 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3561    1.8520   -3.9659 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0603    2.0690   -6.2208 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8928    3.4052   -4.7818 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  1  1  0
  3  4  1  0
  2  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  4  1  0
  8 11  1  0
  5 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16  5  1  0
 14 17  1  0
 17 18  1  0
 18 19  2  0
 19 17  1  0
 11 20  1  0
 20 21  2  0
 21 11  1  0
 17 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 11 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  22  23  24  25
M  SBL   1  1  26
M  SMT   1 ^CF3
M  SBV   1  26    0.5688   -0.6550
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  4  26  27  28  29
M  SBL   2  1  30
M  SMT   2 CF3
M  SBV   2  30   -0.7145    0.4125
M  END
>  <MOL_ID>
molbank-2014-M816-s001-mod

>  <DOI>
10.3390/M816

$$$$

File : molbank-2014-M815-s002.mol

 35 37  0  0  0  0            999 V2000
   -7.7171    0.5533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0441   -0.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4169    0.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7438   -0.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1166    0.5533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4435   -0.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1433   -0.2641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2622    1.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5891    3.3267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6781    2.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0840    1.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4999    2.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6300    3.4873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9569    4.6531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7571    0.0894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0899    1.3706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9242    2.0437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2844    0.0281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0707   -1.4299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0202   -0.3820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3649    2.2775    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1618    2.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1722    3.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3753    3.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7451    1.9077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5420    2.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7555    2.9181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5524    3.1316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1358    2.5483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9327    2.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5160    2.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3129    2.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8963    1.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6932    2.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2968    2.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
 10  8  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 11 15  1  0  0  0  0
  3 16  1  0  0  0  0
 16 17  1  0  0  0  0
  1 18  1  0  0  0  0
  4 19  1  0  0  0  0
  2 20  1  0  0  0  0
 21 22  1  0  0  0  0
 24 22  2  0  0  0  0
 22 25  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 23 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 12 35  1  0  0  0  0
 35 21  1  0  0  0  0
M  STY  1   1 SRU
M  SCN  1   1 HT
M  SAL   1 11   1   2   3   4   5   6   7  16  17  19  20
M  SDI   1  4   -2.6797    0.7466   -2.0577   -0.0236
M  SDI   1  4   -8.6750   -0.1480   -8.8734    0.8220
M  SBL   1  2  19   8
M  SMT   1 n
M  END
>  <MOL_ID>
molbank-2014-M815-s002

>  <DOI>
10.3390/M815

$$$$

File : molbank-2014-M815-s002-mod.mol

 35 37  0  0  0  0            999 V2000
    0.5737    0.2446   -2.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4891   -0.6570   -1.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9183    0.9766   -2.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6773   -1.6237   -1.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9797    0.0201   -2.2463 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9793   -0.8196   -1.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0814   -0.0127    0.0850 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3449    0.6377    0.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4001    1.9609    1.8931 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1981    1.9136    1.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3174   -0.2494    1.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6431    0.5955    2.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1049    3.1504    0.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8381    4.3015    1.0018 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6842   -1.4747    1.4184 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0356    1.8336   -3.5353 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2279    2.6186   -3.4689 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4667   -0.5526   -3.4575 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6480   -2.4435    0.1731 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5308    0.1459    0.1405 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3651    1.1240    3.9505 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6435    1.1011    4.5191 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1495    1.7536    6.2680 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8875    1.7767    5.7075 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6675    0.3980    3.8983 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9289    0.3759    4.4602 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1731    1.0558    5.6442 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4157    1.0339    6.1966 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5962    1.7557    7.4166 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0469    1.6160    7.8821 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2401    2.3889    9.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6909    2.2492    9.6538 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8841    3.0221   10.9600 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3348    2.8824   11.4255 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1082    0.4111    2.6967 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
 10  8  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 11 15  1  0  0  0  0
  3 16  1  0  0  0  0
 16 17  1  0  0  0  0
  1 18  1  0  0  0  0
  4 19  1  0  0  0  0
  2 20  1  0  0  0  0
 21 22  1  0  0  0  0
 24 22  2  0  0  0  0
 22 25  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 23 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 12 35  1  0  0  0  0
 35 21  1  0  0  0  0
M  STY  1   1 SRU
M  SCN  1   1 HT
M  SAL   1 11   1   2   3   4   5   6   7  16  17  19  20
M  SDI   1  4   -2.6797    0.7466   -2.0577   -0.0236
M  SDI   1  4   -8.6750   -0.1480   -8.8734    0.8220
M  SBL   1  2  19   8
M  SMT   1 n
M  END
>  <MOL_ID>
molbank-2014-M815-s002-mod

>  <DOI>
10.3390/M815

$$$$

File : molbank-2014-M814-s002.mol

 60 67  0  0  0  0  0  0  0  0999 V2000
   -4.9672    1.8961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3797    1.1845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9701    0.4718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1479    0.4707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7354    1.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1451    1.8915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7331    2.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1428    3.3186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9649    3.3198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3774    2.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5991   -0.1412    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.8474    0.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9316    1.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6778    1.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1272    1.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1353   -0.2197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7698   -0.9456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5518   -1.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7226   -2.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5046   -2.2582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1153   -1.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8968   -1.9591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0692   -2.7629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4591   -3.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6770   -3.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4231    0.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7110   -0.2197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7110   -1.0418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0017   -1.4538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7110   -1.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7127   -0.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0017    0.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0017    1.0126    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4248    0.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1370   -0.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8485    0.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5996   -0.1452    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1502    0.4632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7406    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9362    1.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9723    0.4615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3848    1.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9752    1.8858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1531    1.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3871    2.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9775    3.3095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1554    3.3112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7434    2.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1318    1.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6818    1.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7709   -0.9496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5524   -1.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7237   -2.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5052   -2.2616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6765   -3.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4585   -3.3198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0692   -2.7698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8985   -1.9660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1165   -1.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7494   -0.9313    0.0000 I   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  1  1  0
  4 11  1  0
 11 12  2  0
 12 13  1  0
 13  5  1  0
 13 14  1  0
 13 15  1  0
 12 16  1  0
 11 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 16 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 27  2  0
 32 33  1  0
 31 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 36  1  0
 38 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 39  1  0
 43 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 48 44  1  0
 40 49  1  0
 40 50  1  0
 37 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  2  0
 59 54  1  0
M  CHG  2  11   1  60  -1
M  END
>  <MOL_ID>
molbank-2014-M814-s002

>  <DOI>
10.3390/M814

$$$$

File : molbank-2014-M814-s002-mod.mol

 60 67  0  0  0  0  0  0  0  0999 V2000
    0.0741    0.8117   -1.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4091    2.1621   -1.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6740    2.5116   -0.6975 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6861    1.5349   -0.5470 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3713    0.1963   -0.7486 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0749   -0.1853   -1.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7364   -1.5350   -1.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5395   -1.8657   -1.6427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5204   -0.8862   -1.7866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2292    0.4307   -1.5978 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9997    1.6657   -0.2202 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.6473    0.5286   -0.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6554   -0.5655   -0.5131 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4999   -1.5378    0.6580 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0837   -1.3078   -1.7805 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0029    0.3559    0.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6317    2.9589    0.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    3.8035   -1.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2965    5.1541   -0.9382 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3011    5.9860   -2.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2381    6.8250   -2.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2423    7.5881   -3.6248 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3098    7.5124   -4.4998 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3732    6.6741   -4.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3709    5.9143   -3.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5605   -0.9036    0.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9370   -1.0633    0.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8003    0.1480    0.5316 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2087   -0.1191   -0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7791   -1.3601    0.6864 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8564   -2.5276    0.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4834   -2.3253    0.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4502   -3.6942    0.0048 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.3634   -3.7939    0.4159 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7423   -4.0049    0.5991 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2451   -5.2606    0.5642 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5549   -5.6222    0.7247 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7273   -7.0024    0.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5198   -7.6247    0.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4677   -6.5414    0.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8983   -7.7767    0.7360 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8621   -9.1274    0.6140 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6413   -9.7835    0.3793 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4522   -9.0179    0.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5751  -11.1804    0.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3743  -11.7801    0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2054  -11.0284   -0.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2305   -9.6733    0.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4321   -6.7432    1.4545 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7901   -6.5217   -1.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6448   -4.6733    0.9654 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8162   -4.4649    2.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9545   -3.4738    2.7228 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1234   -3.2686    4.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9820   -4.0809    4.9231 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1368   -3.8926    6.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4335   -2.8918    6.9275 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5755   -2.0789    6.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4239   -2.2644    4.8491 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1368   12.5881   11.9275 I   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  1  1  0
  4 11  1  0
 11 12  2  0
 12 13  1  0
 13  5  1  0
 13 14  1  0
 13 15  1  0
 12 16  1  0
 11 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 16 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 27  2  0
 32 33  1  0
 31 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 36  1  0
 38 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 39  1  0
 43 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 48 44  1  0
 40 49  1  0
 40 50  1  0
 37 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  2  0
 59 54  1  0
M  CHG  2  11   1  60  -1
M  END
>  <MOL_ID>
molbank-2014-M814-s002-mod

>  <DOI>
10.3390/M814

$$$$

File : molbank-2014-M813-s001.mol

 50 51  0  0  0  0            999 V2000
   -2.3519    1.9649    0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0314    1.5703    0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7100    0.2133    0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7100   -0.2133    0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0314   -1.5703    0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3519   -1.9649    0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3638   -1.0106    0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6995   -1.4119    0.0074 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7195   -0.4514    0.0037 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9690   -0.8268   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3677   -2.5164   -0.0008 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.0334    0.1754   -0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7235    1.4887   -0.0036 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8137    2.4125   -0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2702    3.8427   -0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1984   -0.1746   -0.0077 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0454    0.3433    0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7260    0.7419    0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7260   -0.7419   -0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0454   -0.3433    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3638    1.0106    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6995    1.4119    0.0015 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7195    0.4514   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9690    0.8268   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0334   -0.1754   -0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1984    0.1746   -0.0032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7235   -1.4887   -0.0035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8137   -2.4125   -0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2702   -3.8427   -0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3678    2.5164    0.0003 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6012    3.0157    0.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2459    2.3116    0.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2460   -2.3116    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6012   -3.0157    0.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9223   -2.3559    0.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4259    2.2558    0.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4202    2.2550   -0.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6579    3.9995   -0.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6637    4.0002    0.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1018    4.5474   -0.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8325    1.0828    0.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4792    1.7933    0.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4792   -1.7933   -0.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8325   -1.0828   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9223    2.3560    0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4238   -2.2562    0.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4223   -2.2546   -0.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6601   -3.9991   -0.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6615   -4.0006    0.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1018   -4.5474   -0.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1  2  2  0  0  0  0
  1 31  1  0  0  0  0
  2  3  1  0  0  0  0
  2 32  1  0  0  0  0
  3  4  1  0  0  0  0
  3 19  2  0  0  0  0
  4 18  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 33  1  0  0  0  0
  6  7  2  0  0  0  0
  6 34  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  8 35  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 17 18  2  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 20  1  0  0  0  0
 19 43  1  0  0  0  0
 20 21  2  0  0  0  0
 20 44  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 45  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 30  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 46  1  0  0  0  0
 28 47  1  0  0  0  0
 29 48  1  0  0  0  0
 29 49  1  0  0  0  0
 29 50  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2014-M813-s001

>  <DOI>
10.3390/M813

$$$$

File : molbank-2014-M813-s001-mod.mol

 50 51  0  0  0  0            999 V2000
   -0.0168    1.3867    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1667    2.0929    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3837    1.4121   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6582    2.1699   -0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    3.5643   -0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8272    4.2669   -0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0399    3.5861   -0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2387    4.2989   -0.0427 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607    3.6141   -0.0644 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5821    4.2809   -0.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5600    6.0167   -0.0532 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.8573    3.5663   -0.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8745    2.2172   -0.1076 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1559    1.5849   -0.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9748    0.0657   -0.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9029    4.1880   -0.1000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0587    2.1954   -0.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8752    1.4892   -0.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4005    0.0177   -0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2148   -0.6849   -0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1967   -0.7169    0.0101 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1788   -2.1177    0.0024 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3002   -2.7845    0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2815   -4.2464    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3270   -4.8681    0.0090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1044   -4.9060   -0.0133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1609   -6.3338   -0.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2602   -6.9004   -0.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8145   -1.9360    0.0296 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9594    1.9135    0.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1517    3.1727    0.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7000    4.0933    0.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8147    5.3467   -0.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2263    5.2688   -0.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6983    1.8939   -1.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7198    1.8759    0.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4109   -0.2253   -1.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9521   -0.4166   -0.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4323   -0.2433    0.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0013    1.6686   -0.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8903    0.4093   -0.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3420   -0.5113   -0.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2274   -1.7648   -0.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0428   -0.2427    0.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6799   -6.6813    0.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6976   -6.6718   -0.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7791   -6.5529   -0.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7968   -6.5624    0.8490 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2171   -7.9895   -0.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1  2  2  0  0  0  0
  1 31  1  0  0  0  0
  2  3  1  0  0  0  0
  2 32  1  0  0  0  0
  3  4  1  0  0  0  0
  3 19  2  0  0  0  0
  4 18  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 33  1  0  0  0  0
  6  7  2  0  0  0  0
  6 34  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  8 35  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 17 18  2  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 20  1  0  0  0  0
 19 43  1  0  0  0  0
 20 21  2  0  0  0  0
 20 44  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 45  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 30  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 46  1  0  0  0  0
 28 47  1  0  0  0  0
 29 48  1  0  0  0  0
 29 49  1  0  0  0  0
 29 50  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2014-M813-s001-mod

>  <DOI>
10.3390/M813

$$$$

File : molbank-2014-M812-s001.mol

 26 27  0  0  0  0  0  0  0  0999 V2000
   -1.4289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  6 11  1  0
 10 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
 12 16  1  0
 16 17  2  0
  3 18  1  0
 18 19  1  0
 19 20  2  0
  7 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
  1 25  1  0
  8 26  1  0
M  END
>  <MOL_ID>
molbank-2014-M812-s001

>  <DOI>
10.3390/M812

$$$$

File : molbank-2014-M812-s001-mod.mol

 26 27  0  0  0  0  0  0  0  0999 V2000
   -1.0332    1.3733    0.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0116   -0.0186    0.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1659   -0.7026    0.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3811    0.0012    0.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3650    1.4175    0.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1280    2.0934    0.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6181   -0.6749    0.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7794    0.0451    0.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7578    1.4371    0.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5803    2.1212    0.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0908    3.4514    0.2073 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5814    3.6281    0.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0778    4.0624   -0.9763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1291    5.5669   -1.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1883    3.4061   -1.9847 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9962    4.1286    0.3175 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4838    4.9650   -0.5650 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1649   -2.2096    0.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2463   -2.7117    0.3438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7543   -3.5391   -0.5356 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6552   -2.0328    0.1502 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7975   -2.6329   -1.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8470   -4.1366   -1.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8859   -1.9672   -2.0469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556    2.0959    0.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1017   -0.6775    0.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  6 11  1  0
 10 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
 12 16  1  0
 16 17  2  0
  3 18  1  0
 18 19  1  0
 19 20  2  0
  7 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
  1 25  1  0
  8 26  1  0
M  END
>  <MOL_ID>
molbank-2014-M812-s001-mod

>  <DOI>
10.3390/M812

$$$$

File : molbank-2013-M811-s002.mol

 44 46  0  0  0  0            999 V2000
    3.5818   -0.1656   -0.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081    0.0345    0.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2002    0.9307    1.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1842    1.6477    1.9122 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8779    1.4725    1.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5557    0.5671    0.4957 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2485    0.4552    0.1514 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6258   -0.6357   -0.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7077   -0.5762   -0.4105 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3373    0.6573   -0.5387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6103    1.7751   -0.9265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2373    2.9983   -1.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5930    3.1218   -0.7952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3312    2.0242   -0.4088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7100    0.7804   -0.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4920   -0.3963    0.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8304   -0.3052    0.2764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5360   -1.5040    0.6926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0346   -1.2089    0.7815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9299   -1.4487    0.3789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2147   -1.3944   -0.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3056   -1.9765   -0.1067 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5681   -2.7610   -0.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9915   -2.1960    1.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3071   -1.9978   -1.1812 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2185   -2.6370   -1.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3391   -1.1516   -1.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251   -1.2009   -2.1007 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7058   -0.5197   -0.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2244    1.0766    1.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4194    2.3467    2.7011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0934    2.0365    2.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4467    1.6871   -1.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6675    3.8645   -1.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0738    4.0836   -0.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3877    2.1262   -0.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3645   -2.2976   -0.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1695   -1.8208    1.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2061   -0.4153    1.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4011   -0.8921   -0.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5643   -2.1088    1.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2470   -2.1626    2.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4837   -3.1685    1.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7323   -1.4132    1.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 27  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 29  1  0  0  0  0
  3  4  2  0  0  0  0
  3 30  1  0  0  0  0
  4  5  1  0  0  0  0
  4 31  1  0  0  0  0
  5  6  2  0  0  0  0
  5 32  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 21  1  0  0  0  0
 10 15  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  2  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 13 35  1  0  0  0  0
 14 15  2  0  0  0  0
 14 36  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
>  <MOL_ID>
molbank-2013-M811-s002

>  <DOI>
10.3390/M811

$$$$

File : molbank-2013-M811-s002-mod.mol

 44 46  0  0  0  0            999 V2000
   -0.2669    1.0749    0.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5267    1.6532    0.6349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5946    0.8764    1.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4365   -0.4898    1.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2126   -1.0790    0.9783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1092   -0.3077    0.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0617   -0.9584    0.3668 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2286   -0.5507    0.7131 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3082   -1.3479    0.4515 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1462   -2.5201   -0.2795 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3418   -2.5313   -1.4114 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1821   -3.6959   -2.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8210   -4.8603   -1.7403 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6237   -4.8688   -0.6202 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7997   -3.6969    0.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6615   -3.6972    1.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3809   -4.7933    1.6269 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2077   -4.7222    2.8184 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9438   -6.0500    3.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7234   -2.7091    2.0198 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1870   -1.0960    0.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4535    0.7701    1.3950 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5048    0.8671    1.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5897    0.8503    2.6553 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0829    1.8455    0.4737 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7564    2.4818    0.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8321    1.9636    0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5893    2.8621   -0.7600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6585    2.7169    0.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5595    1.3322    1.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2777   -1.0937    1.5004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0993   -2.1441    1.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8402   -1.6279   -1.7257 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5548   -3.6996   -3.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6890   -5.7662   -2.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1190   -5.7793   -0.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9337   -3.9166    2.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5778   -4.5286    3.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5645   -5.9967    3.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2178   -6.8556    3.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5737   -6.2436    2.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8611    0.0414    3.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7542    1.8085    3.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5386    0.7580    2.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 27  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 29  1  0  0  0  0
  3  4  2  0  0  0  0
  3 30  1  0  0  0  0
  4  5  1  0  0  0  0
  4 31  1  0  0  0  0
  5  6  2  0  0  0  0
  5 32  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 21  1  0  0  0  0
 10 15  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  2  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 13 35  1  0  0  0  0
 14 15  2  0  0  0  0
 14 36  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
>  <MOL_ID>
molbank-2013-M811-s002-mod

>  <DOI>
10.3390/M811

$$$$

File : molbank-2013-M810-s001.mol

 34 35  0  0  0  0  0  0  0  0999 V2000
   -5.8117   -0.1442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3726    0.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9336   -0.1442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4945    0.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0554   -0.1442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6165    0.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1774   -0.1442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7383    0.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2993   -0.1442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8602    0.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4211   -0.1442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9821    0.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5430   -0.1442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1040    0.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3351   -0.1442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7741    0.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0265   -0.3304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5336   -0.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    0.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5356    0.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0286    0.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9443   -1.0594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5139    0.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6602    0.5052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2456    0.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5125    0.0401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0463    0.0401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3132    0.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0463    0.9647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5125    0.9647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8470    0.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1685    1.0594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1685   -0.0547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8117    1.0594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 18 22  1  0
 19 23  1  0
 23 24  2  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
 28 31  1  0
 31 32  1  0
 31 33  2  0
 32 34  1  0
 24 25  1  0
M  END
>  <MOL_ID>
molbank-2013-M810-s001

>  <DOI>
10.3390/M810

$$$$

File : molbank-2013-M810-s001-mod.mol

 34 35  0  0  0  0  0  0  0  0999 V2000
   -0.0187    1.5258    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4333   -0.5336    0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4126   -2.0635    0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8479   -2.5931    0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8272   -4.1229    0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2626   -4.6525    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2418   -6.1823    0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6772   -6.7119    0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6565   -8.2417    0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0918   -8.7713    0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0711  -10.3012    0.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5065  -10.8307    0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4857  -12.3606    0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9211  -12.8902    0.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9007  -14.3970    0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8799  -15.0894    1.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8611  -16.4754    1.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8631  -17.1709   -0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8843  -16.4560   -1.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9085  -15.0788   -1.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8402  -17.1566    2.3878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8428  -18.6399   -0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8227  -19.3027    1.1061 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8038  -20.6678    1.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9291  -21.3631    1.9357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9142  -22.7283    1.9273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7732  -23.4319    1.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6478  -22.7369    0.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6632  -21.3717    0.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7564  -24.9062    1.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5839  -25.5841    0.2471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9964  -25.5099    1.7978 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5130  -27.0337    0.2906 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 18 22  1  0
 19 23  1  0
 23 24  2  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
 28 31  1  0
 31 32  1  0
 31 33  2  0
 32 34  1  0
 24 25  1  0
M  END
>  <MOL_ID>
molbank-2013-M810-s001-mod

>  <DOI>
10.3390/M810

$$$$

File : molbank-2013-M809-s001.mol

 36 38  0  0  0  0  0  0  0  0999 V2000
   -0.8250    2.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    2.1428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    2.1428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    2.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    3.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    3.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    1.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    1.4283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -0.0007    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0007    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -2.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -2.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625    0.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875    0.7138    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    0.7138    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -0.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -0.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3000   -1.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -2.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -2.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -1.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -0.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -2.8585    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.1235   -2.8585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8883   -3.5717    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.3000   -2.8585    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.8883   -3.5717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1235   -2.8585    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  6  1  1  0  0  0
  2  7  1  0  0  0
  7  8  2  0  0  0
  9 10  2  0  0  0
 10  3  1  0  0  0
  7 11  1  0  0  0
 14 10  1  0  0  0
 16 17  1  0  0  0
 18 15  2  0  0  0
 11 19  1  0  0  0
 19 12  1  0  0  0
 13 20  1  0  0  0
 20 14  1  0  0  0
 19 21  2  0  0  0
 20 22  2  0  0  0
 12 23  1  0  0  0
 23 15  1  0  0  0
 23 24  2  0  0  0
 24 25  1  0  0  0
 25 26  2  0  0  0
 26 18  1  0  0  0
 16 27  2  0  0  0
 27 13  1  0  0  0
 17 28  2  0  0  0
 28 29  1  0  0  0
 29 30  2  0  0  0
 30 27  1  0  0  0
 28 31  1  0  0  0
 31 32  2  0  0  0
 31 33  1  0  0  0
 26 34  1  0  0  0
 34 35  2  0  0  0
 34 36  1  0  0  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  31  32  33
M  SBL   1  1  33
M  SMT   1 NO2
M  SBV   1 33   -7.5818    5.0752
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  3  34  35  36
M  SBL   2  1  36
M  SMT   2 ^NO2
M  SBV   2 36   -8.4068    5.0752
M  END
>  <MOL_ID>
molbank-2013-M809-s001

>  <DOI>
10.3390/M809

$$$$

File : molbank-2013-M809-s001-mod.mol

 36 38  0  0  0  0  0  0  0  0999 V2000
    0.7687    2.1046   -1.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9722    0.7756   -0.6890 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1529    0.4114   -0.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1025    1.3846    0.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8831    2.6995   -0.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7230    3.0575   -0.7452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0456   -0.2472   -1.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5082   -0.9437   -0.1305 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6228   -1.8643   -0.0058 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3827   -0.9963    0.3759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4603   -0.4068   -2.2846 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8026   -1.4987   -3.8515 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6967   -2.9201    2.2889 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4350   -1.3167    1.1546 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9250   -2.4913   -3.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9038   -5.2071    1.5412 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1909   -6.5314    1.8080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9596   -3.3596   -3.5546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3880   -1.3391   -2.5791 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6444   -2.5997    1.5101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0397   -2.3204   -1.3369 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5737   -3.8226    0.9724 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8516   -2.3778   -4.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8221   -3.1389   -5.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8596   -4.0057   -5.5839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9270   -4.1162   -4.7116 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9863   -4.2622    2.5558 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5601   -6.9171    3.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6432   -5.9788    4.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3575   -4.6529    3.8359 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8666   -8.3373    3.3661 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.7934   -9.1649    2.4754 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1919   -8.6784    4.4891 O   0  5  0  0  0  0  0  0  0  0  0  0
   -6.0372   -5.0462   -5.0173 N   0  3  0  0  0  0  0  0  0  0  0  0
   -6.0100   -5.7130   -6.0362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9779   -5.1446   -4.2500 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  6  1  1  0  0  0
  2  7  1  0  0  0
  7  8  2  0  0  0
  9 10  2  0  0  0
 10  3  1  0  0  0
  7 11  1  0  0  0
 14 10  1  0  0  0
 16 17  1  0  0  0
 18 15  2  0  0  0
 11 19  1  0  0  0
 19 12  1  0  0  0
 13 20  1  0  0  0
 20 14  1  0  0  0
 19 21  2  0  0  0
 20 22  2  0  0  0
 12 23  1  0  0  0
 23 15  1  0  0  0
 23 24  2  0  0  0
 24 25  1  0  0  0
 25 26  2  0  0  0
 26 18  1  0  0  0
 16 27  2  0  0  0
 27 13  1  0  0  0
 17 28  2  0  0  0
 28 29  1  0  0  0
 29 30  2  0  0  0
 30 27  1  0  0  0
 28 31  1  0  0  0
 31 32  2  0  0  0
 31 33  1  0  0  0
 26 34  1  0  0  0
 34 35  2  0  0  0
 34 36  1  0  0  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  31  32  33
M  SBL   1  1  33
M  SMT   1 NO2
M  SBV   1 33   -7.5818    5.0752
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  3  34  35  36
M  SBL   2  1  36
M  SMT   2 ^NO2
M  SBV   2 36   -8.4068    5.0752
M  END
>  <MOL_ID>
molbank-2013-M809-s001-mod

>  <DOI>
10.3390/M809

$$$$

File : molbank-2013-M808-s001.mol

 19 20  0  0  0  0  0  0  0  0  1 V2000
   20.2846  -11.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2846  -13.1798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1328  -11.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1328  -13.8448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9809  -11.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9809  -13.1798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1328   -9.8548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9809   -9.1898    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2846   -9.1898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9809   -7.8598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2846   -7.8598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1328   -7.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1328   -5.8648    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.8291   -7.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4364  -11.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1014  -12.3366    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.7714  -10.0330    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.5882  -10.5198    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.8291  -13.8448    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  8  7  1  0  0  0  0
  9  7  2  0  0  0  0
 10  8  2  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 12 11  2  0  0  0  0
  3  7  1  0  0  0  0
 12 13  1  0  0  0  0
 10 14  1  0  0  0  0
  1 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
  6 19  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2013-M808-s001

>  <DOI>
10.3390/M808

$$$$

File : molbank-2013-M808-s001-mod.mol

 19 20  0  0  0  0  0  0  0  0  1 V2000
   -0.0166    1.3762    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1817    2.0872    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2072   -0.6820   -0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3940    1.3999   -0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4014    0.0188   -0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1672    3.5705    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0084    4.2164    0.0237 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3704    4.2725    0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0491    5.5323    0.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3424    5.6562    0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1081    6.2940    0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0371    7.6431    0.0477 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3910    6.2180    0.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3312    2.1130    0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3829    1.1904    0.0198 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4101    2.9101    1.1669 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4209    2.9225   -1.1176 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9101   -0.8398   -0.0377 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  8  7  1  0  0  0  0
  9  7  2  0  0  0  0
 10  8  2  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 12 11  2  0  0  0  0
  3  7  1  0  0  0  0
 12 13  1  0  0  0  0
 10 14  1  0  0  0  0
  1 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
  6 19  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2013-M808-s001-mod

>  <DOI>
10.3390/M808

$$$$

File : molbank-2013-M807-s001.mol

 26 28  0  0  0  0  0  0  0  0999 V2000
    2.8465    1.6618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8441    0.8397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1285    0.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4151    0.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4175    1.6669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1333    2.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6980    0.4335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0146    0.8481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0109    1.6763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7042    2.0832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7266    0.4370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6980   -0.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0150   -0.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7272   -1.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4175   -1.6589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4001   -2.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1113   -2.9091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8328   -2.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8465   -1.6849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1390   -1.2596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7229    2.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7095    2.9091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6882   -2.8887    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0251   -2.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0282   -1.6586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7354   -2.8940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  5 10  1  0
  8 11  2  0
  7 12  1  0
 12 13  1  0
 13 14  3  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 15 20  1  0
 21 22  2  0
  9 21  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 16 23  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  21  22
M  SBL   1  1  24
M  SMT   1 ^CHO
M  SBV   1  24    0.7120   -0.4111
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  4  23  24  25  26
M  SBL   2  1  28
M  SMT   2 NHCOCH3
M  SBV   2  28   -0.7120    0.4111
M  END
>  <MOL_ID>
molbank-2013-M807-s001

>  <DOI>
10.3390/M807

$$$$

File : molbank-2013-M807-s001-mod.mol

 26 28  0  0  0  0  0  0  0  0999 V2000
   -0.0211    1.3825    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0025   -0.0061    0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1994   -0.6886   -0.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4004    0.0155   -0.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3743    1.4244   -0.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1416    2.0962   -0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5994   -0.6648   -0.0524 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7713   -0.0027   -0.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7881    1.4660   -0.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5846    2.1556   -0.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8192   -0.6224   -0.0864 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5980   -2.1297   -0.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5755   -2.6181   -1.4433 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5576   -3.0076   -2.5507 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5356   -3.4826   -3.9014 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5302   -4.8591   -4.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5090   -5.3085   -5.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4933   -4.4016   -6.5182 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4991   -3.0411   -6.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5138   -2.5777   -4.9628 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0591    2.1931   -0.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1074    1.5821   -0.1018 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5466   -5.7747   -3.1091 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0331   -7.0166   -3.3021 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5481   -7.3084   -4.3608 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9374   -8.0427   -2.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  5 10  1  0
  8 11  2  0
  7 12  1  0
 12 13  1  0
 13 14  3  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 15 20  1  0
 21 22  2  0
  9 21  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 16 23  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  21  22
M  SBL   1  1  24
M  SMT   1 ^CHO
M  SBV   1  24    0.7120   -0.4111
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  4  23  24  25  26
M  SBL   2  1  28
M  SMT   2 NHCOCH3
M  SBV   2  28   -0.7120    0.4111
M  END
>  <MOL_ID>
molbank-2013-M807-s001-mod

>  <DOI>
10.3390/M807

$$$$

File : molbank-2013-M806-s001.mol

 34 39  0  0  0  0  0  0  0  0999 V2000
   -0.0771   -1.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4249   -1.8834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2027   -1.6083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1814   -0.7836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3904   -0.5490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8846   -0.2345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2785    0.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8804   -2.0744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1032    0.5117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4972    1.2366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0663    1.9402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2416    1.9189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8477    1.1940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8154   -2.8969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4951   -3.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2399   -3.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3049   -2.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6252   -1.7195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8994   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4013   -0.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1791   -0.8704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1578   -1.6951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3669   -1.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1675    0.1933    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0926   -2.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8568   -0.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7918    0.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4716    0.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2163    0.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2813   -0.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6016   -0.7592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4591    2.6629    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.2813    2.6841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0296    3.3644    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  3  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  7  1  0
  8 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18  8  1  0
  6  7  1  0
  4  6  1  1
  5  6  1  1
  1 19  1  1
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 19  1  0
 20 24  1  0
 23 25  1  0
 21 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 11 32  1  0
 32 33  2  0
 32 34  1  0
M  CHG  2  32   1  34  -1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  32  33  34
M  SBL   1  1  37
M  SMT   1 NO2
M  SBV   1  37   -0.3927   -0.7227
M  END
>  <MOL_ID>
molbank-2013-M806-s001

>  <DOI>
10.3390/M806

$$$$

File : molbank-2013-M806-s001-mod.mol

 34 39  0  0  0  0  0  0  0  0999 V2000
    0.0682    1.7199    0.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3693    0.3727   -0.2205 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6168   -0.4524   -0.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8909    0.2657    0.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5321    1.6889    0.2971 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9385    0.9650    1.5048 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8661    0.6181    2.5052 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5180   -1.8870   -0.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0513   -0.4781    2.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9287   -0.7996    3.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0934   -0.0252    4.3463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2779    1.0705    4.5592 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7011    1.3929    3.6380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7172   -2.4459   -0.9030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8023   -3.7871   -1.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3328   -4.5781   -1.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5599   -4.0309   -0.8656 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6603   -2.6900   -0.5577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5745    2.1335    1.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1428    3.1178    2.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9946    3.1713    3.3216 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9745    2.1883    3.1320 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7255    1.5728    2.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2473    4.1276    2.0169 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5352    0.4453    1.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9084    4.0526    4.4084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0648    4.5424    5.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9766    5.4106    6.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7381    5.7921    6.5532 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4155    5.3060    5.9658 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3337    4.4330    4.8985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -0.3689    5.3314 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.8621   -1.3341    5.1437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2885    0.3135    6.3298 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  3  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  7  1  0
  8 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18  8  1  0
  6  7  1  0
  4  6  1  0
  5  6  1  0
  1 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 19  1  0
 20 24  1  0
 23 25  1  0
 21 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 11 32  1  0
 32 33  2  0
 32 34  1  0
M  CHG  2  32   1  34  -1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  32  33  34
M  SBL   1  1  37
M  SMT   1 NO2
M  SBV   1  37   -0.3927   -0.7227
M  END
>  <MOL_ID>
molbank-2013-M806-s001-mod

>  <DOI>
10.3390/M806

$$$$

File : molbank-2013-M805-s001.mol

 18 20  0  0  0  0  0  0  0  0999 V2000
   10.2431   -6.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4444   -6.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2431   -7.9344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4444   -7.9344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4078   -5.9178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2797   -5.9178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2797   -8.7697    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.4078   -8.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5925   -9.9359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5405  -10.4720    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    7.7056   -9.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2417   -8.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5300   -9.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8865   -8.7075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5956   -7.5907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4176   -7.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8301   -6.6421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6553   -6.6421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  4  3  2  0  0  0  0
  2  1  1  0  0  0  0
  1  5  2  0  0  0  0
  2  6  2  0  0  0  0
  4  7  1  0  0  0  0
  3  8  1  0  0  0  0
 11 12  2  0  0  0  0
 10 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9  8  2  0  0  0  0
 12  8  1  0  0  0  0
 16 14  1  0  0  0  0
 15 16  2  0  0  0  0
 14 13  2  0  0  0  0
 12 15  1  0  0  0  0
 11 13  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  1  10
M  SBL   1  2  11  10
M  SMT   1 NH
M  SBV   1  11    1.0521    0.5361
M  SBV   1  10   -0.8349    0.8349
M  END
>  <MOL_ID>
molbank-2013-M805-s001

>  <DOI>
10.3390/M805

$$$$

File : molbank-2013-M805-s001-mod.mol

 18 20  0  0  0  0  0  0  0  0999 V2000
   -0.0179    1.4721    0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652    1.4284   -0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3931   -0.0286   -0.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8697    2.3375    0.0267 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3588    2.2542   -0.0087 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5788   -1.2965   -0.0300 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0365   -1.0384    0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8061   -1.4207    1.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6549   -2.4056    0.6899 N   0  0  3  0  0  0  0  0  0  0  0  0
   -2.4736   -2.7090   -0.6459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4621   -1.8681   -1.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0811   -3.6199   -1.5040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6891   -3.6915   -2.8225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0657   -1.9535   -2.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6864   -2.8582   -3.3091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100   -2.9402   -4.6131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9860   -3.9032   -5.4241 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  4  3  2  0  0  0  0
  2  1  1  0  0  0  0
  1  5  2  0  0  0  0
  2  6  2  0  0  0  0
  4  7  1  0  0  0  0
  3  8  1  0  0  0  0
 11 12  2  0  0  0  0
 10 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9  8  2  0  0  0  0
 12  8  1  0  0  0  0
 16 14  1  0  0  0  0
 15 16  2  0  0  0  0
 14 13  2  0  0  0  0
 12 15  1  0  0  0  0
 11 13  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  1  10
M  SBL   1  2  11  10
M  SMT   1 NH
M  SBV   1  11    1.0521    0.5361
M  SBV   1  10   -0.8349    0.8349
M  END
>  <MOL_ID>
molbank-2013-M805-s001-mod

>  <DOI>
10.3390/M805

$$$$

File : molbank-2013-M804-s001.mol

 33 34  0  0  0  0  0  0  0  0999 V2000
   -0.8033    0.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0923    0.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5185    0.6150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0927    1.4413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5212    1.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8068    1.8532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4255   -0.0172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8031   -0.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0887   -1.0371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8082    2.6766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5199    3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5176    3.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8037    4.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0859    3.9277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6299    4.3351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3434    3.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3424    3.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0569    2.6840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0563    1.8609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3494    1.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3484    0.6170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0589    0.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    0.6070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4900    0.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7728   -2.2915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7525   -3.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0688   -1.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0283   -3.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6558   -2.2562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6761   -3.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0074   -4.3351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4900    0.3918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6289    1.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  2  0
  2  4  2  0
  3  5  1  0
  4  6  1  0
  5  6  2  0
  3  7  1  0
  8  9  2  0
  1  8  1  0
  6 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 25 26  1  0
 25 27  2  0
 26 28  2  0
 27 29  1  0
 28 30  1  0
 29 30  2  0
  9 27  1  0
 28 31  1  0
  7 32  1  0
  4 33  1  0
M  END
>  <MOL_ID>
molbank-2013-M804-s001

>  <DOI>
10.3390/M804

$$$$

File : molbank-2013-M804-s001-mod.mol

 33 34  0  0  0  0  0  0  0  0999 V2000
   -0.0169    1.3945    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1938    2.1039    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2058   -0.6742   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3947    1.4120   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3985    0.0307   -0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1889    3.4609    0.0088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2974    2.1169    0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3104    3.4206    0.0268 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7084   -0.7143   -0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0761   -1.0685   -1.4790 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4060   -1.8249   -1.4952 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7737   -2.1790   -2.9376 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1035   -2.9354   -2.9538 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4712   -3.2896   -4.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8011   -4.0459   -4.4124 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1688   -4.4001   -5.8547 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4986   -5.1565   -5.8709 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8663   -5.5106   -7.3133 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1962   -6.2670   -7.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5639   -6.6211   -8.7718 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8938   -7.3775   -8.7881 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2615   -7.7317  -10.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5913   -8.4880  -10.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6898    5.1768    0.8969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8936    5.8502    0.9007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5024    4.0930    0.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9143    5.4540    0.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5369    3.6989   -0.8154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7354    4.3814   -0.8011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2268    6.1944    0.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1958    3.8498    0.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2252   -2.1811   -0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  2  0
  2  4  2  0
  3  5  1  0
  4  6  1  0
  5  6  2  0
  3  7  1  0
  8  9  2  0
  1  8  1  0
  6 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 25 26  1  0
 25 27  2  0
 26 28  2  0
 27 29  1  0
 28 30  1  0
 29 30  2  0
  9 27  1  0
 28 31  1  0
  7 32  1  0
  4 33  1  0
M  END
>  <MOL_ID>
molbank-2013-M804-s001-mod

>  <DOI>
10.3390/M804

$$$$

File : molbank-2013-M803-s001.mol

 18 18  0  0  0  0  0  0  0  0  1 V2000
   24.9553   -6.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9596   -8.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8038   -6.0745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8119   -8.7199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6562   -6.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6603   -8.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8042   -4.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8047   -3.4135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.5046   -6.0676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.8116  -10.0506    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   20.3650   -6.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2212   -6.0695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3645   -8.0604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0691   -6.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9176   -6.0704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5748   -4.9141    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.2527   -7.2219    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.7658   -5.4054    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  3  7  1  0  0  0  0
  7  8  3  0  0  0  0
  5  9  1  0  0  0  0
  4 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2013-M803-s001

>  <DOI>
10.3390/M803

$$$$

File : molbank-2013-M803-s001-mod.mol

 18 18  0  0  0  0  0  0  0  0  1 V2000
    0.0548    1.2366   -0.5670 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0013   -0.0020    0.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2568    1.9478   -0.5922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1356   -0.5469    0.6167 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4036    1.3935   -0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3319    0.1458    0.5992 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3189    3.2350   -1.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3681    4.2561   -1.7120 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6090    2.0935   -0.0216 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0532   -2.1078    1.3720 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7770    1.4266    0.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0733    2.1879    0.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7847    0.2139    0.0594 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2391    1.2006    0.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5552    1.9736    0.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5356    2.7721    1.5101 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6212    1.0708    0.4394 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7124    2.7845   -0.7676 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  3  7  1  0  0  0  0
  7  8  3  0  0  0  0
  5  9  1  0  0  0  0
  4 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2013-M803-s001-mod

>  <DOI>
10.3390/M803

$$$$

File : molbank-2013-M802-s001.mol

 33 38  0  0  1  0  0  0  0  0  1 V2000
    8.5880   -8.6274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5858   -8.9567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3660   -9.3354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3684   -9.9797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1487  -10.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1465  -10.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5880   -7.5760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5858   -7.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9689   -8.1018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5811   -6.5247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5834   -6.2022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2000   -7.0505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5834   -7.9056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2442   -7.0505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3469   -7.0505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8210   -6.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8210   -7.9616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7697   -6.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7697   -7.9616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2911  -10.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3282   -9.9309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8987  -11.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1440  -12.8535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0995  -12.9935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5364  -11.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4549  -12.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8545  -11.1924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7071  -13.9680    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2597   -6.2541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6772   -6.1137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9095   -5.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7295   -5.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8920   -5.9153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  1  1  0  0  0  0
  2  1  1  0  0  0  0
  8  7  1  0  0  0  0
  9  2  1  0  0  0  0
  9  8  1  0  0  0  0
  7 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13  7  1  0  0  0  0
 13 12  1  0  0  0  0
 11 10  1  0  0  0  0
 12 14  1  6  0  0  0
 16 15  1  0  0  0  0
 17 15  2  0  0  0  0
 18 16  2  0  0  0  0
 19 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  2  0  0  0  0
 13 20  1  1  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 23  2  0  0  0  0
 26 24  2  0  0  0  0
 22 25  1  0  0  0  0
 27 26  1  0  0  0  0
 27 22  2  0  0  0  0
 24 28  1  0  0  0  0
  8 29  2  0  0  0  0
 12 30  1  1  0  0  0
 11 31  1  0  0  0  0
 10 32  1  0  0  0  0
 32 33  1  0  0  0  0
 31 33  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2013-M802-s001

>  <DOI>
10.3390/M802

$$$$

File : molbank-2013-M802-s001-mod.mol

 33 38  0  0  1  0  0  0  0  0  1 V2000
    0.3297    4.4373   -0.5913 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5361    5.7129   -1.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9183    3.8576   -0.6306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5414    6.3962   -1.6674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9847    4.5458   -1.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7907    5.8117   -1.7033 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6659    3.9823   -0.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6043    5.1225   -0.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8740    6.0844   -0.9596 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6197    3.6593    1.3549 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4313    2.1965    1.4874 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4146    1.6047    0.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1251    2.6944   -0.7850 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1837    0.3095    0.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5949   -2.0663   -0.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0408   -0.9716   -0.7848 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4462   -1.9716    0.6950 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3353    0.2164   -0.7421 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7407   -0.7837    0.7377 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6480    2.6633   -2.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6169    2.0909   -2.4969 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4325    3.3268   -3.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6507    4.0760   -5.5385 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9110    4.5772   -5.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9105    3.4533   -4.5579 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4320    4.4603   -3.9670 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7021    3.8398   -2.9772 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322    5.1865   -6.2137 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7893    5.1660   -0.1084 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3905    1.4574   -0.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6528    1.6464    2.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8997    4.0238    1.9999 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1728    2.8897    3.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  1  1  0  0  0  0
  2  1  1  0  0  0  0
  8  7  1  0  0  0  0
  9  2  1  0  0  0  0
  9  8  1  0  0  0  0
  7 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13  7  1  0  0  0  0
 13 12  1  0  0  0  0
 11 10  1  0  0  0  0
 12 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 15  2  0  0  0  0
 18 16  2  0  0  0  0
 19 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  2  0  0  0  0
 13 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 23  2  0  0  0  0
 26 24  2  0  0  0  0
 22 25  1  0  0  0  0
 27 26  1  0  0  0  0
 27 22  2  0  0  0  0
 24 28  1  0  0  0  0
  8 29  2  0  0  0  0
 12 30  1  0  0  0  0
 11 31  1  0  0  0  0
 10 32  1  0  0  0  0
 32 33  1  0  0  0  0
 31 33  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2013-M802-s001-mod

>  <DOI>
10.3390/M802

$$$$

File : molbank-2013-M801-s001.mol

 28 30  0  0  0  0  0  0  0  0999 V2000
    3.5387   -0.3790    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4468    0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4468   -0.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2677   -0.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9822   -0.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9822    0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2677    1.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6967   -0.4678    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4111   -0.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4111    0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6967    1.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6967    2.0072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6967   -1.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1612    1.1822    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2677   -1.2928    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1256    1.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8401    0.7697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1256    2.0072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2842   -2.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1092   -2.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8401   -0.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8401   -0.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1951   -1.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3907   -1.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0328   -0.4255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3907    0.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1951    0.5014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2107   -0.4255    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  6  1  0
 11 12  2  0
  8 13  1  0
  2 14  1  0
  4 15  1  0
 10 16  1  0
 16 17  1  0
 16 18  2  0
 13 19  1  0
 19 20  1  0
 20 13  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 21  1  0
 25 28  1  6
  3 28  1  0
M  RAD  1   1   2
M  END
>  <MOL_ID>
molbank-2013-M801-s001

>  <DOI>
10.3390/M801

$$$$

File : molbank-2013-M801-s001-mod.mol

 28 30  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.2336    9.2088    8.7444 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2480    7.8122    8.7218 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2768    7.1287    8.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3028    7.8378    7.4774 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2783    9.2443    7.5057 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2351    9.9188    8.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3338    7.1724    6.8471 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3447    7.8093    6.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4283    9.1862    6.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3713    9.9819    6.8505 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4004   11.2004    6.8441 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3228    5.7074    6.8398 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2215    9.8607    9.3576 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.2843    5.3929    8.0717 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   15.5541    9.8476    5.5304 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6251   11.1935    5.5003 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4215    9.1812    5.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6283    5.0120    5.6672 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1549    5.0000    5.7684 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7824    8.0685    6.9608 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    7.3913    8.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5585    7.8549    9.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7965    7.1675    9.7652 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9196    7.4308    8.7403 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6805    6.5610    7.5363 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9148    7.2497    6.4734 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2203    7.1002    9.3375 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  6  1  0
 11 12  2  0
  8 13  1  0
  2 14  1  0
  4 15  1  0
 10 16  1  0
 16 17  1  0
 16 18  2  0
 13 19  1  0
 19 20  1  0
 20 13  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 21  1  0
 25 28  1  0
  3 28  1  0
M  RAD  1   1   2
M  END
>  <MOL_ID>
molbank-2013-M801-s001-mod

>  <DOI>
10.3390/M801

$$$$

File : molbank-2013-M800-s001.mol

 29 32  0  0  0  0  0  0  0  0999 V2000
   -1.8722    1.0744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5204    0.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6908    0.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1064   -0.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9210   -0.0737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4415   -0.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1474   -1.4846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3328   -1.6152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8123   -0.9751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4623   -0.4932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4657   -0.4932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7544    0.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0086    0.7650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4557    0.5793    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8269    0.0843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6738    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2501   -0.3488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8874    1.0989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8338   -0.9748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0468   -1.2220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8673   -2.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -2.5853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2621   -2.3380    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4415   -1.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3838    1.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7152    2.4946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5352    2.5853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0238    1.9205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6922    1.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  3 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13  3  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 14 12  1  0
  1 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29  1  1  0
M  END
>  <MOL_ID>
molbank-2013-M800-s001

>  <DOI>
10.3390/M800

$$$$

File : molbank-2013-M800-s001-mod.mol

 29 32  0  0  0  0  0  0  0  0999 V2000
   -0.1364    1.5167    0.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2035    0.0670   -0.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2309   -0.7480    1.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5102   -0.4249   -1.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8804   -0.6072   -1.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5351   -1.0584   -2.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8197   -1.3270   -3.6076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4497   -1.1438   -3.6289 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2044   -0.6884   -2.4995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4447   -0.8578    1.5321 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4517   -1.6321    2.5594 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2307   -2.0470    2.7981 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5668   -1.4999    1.8614 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2715   -3.1244    4.0987 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3260   -3.4198    4.8967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1370   -4.3431    6.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1969   -4.7051    6.8223 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0312   -4.7603    6.3445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0087   -5.4722    7.9710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8029   -5.9355    8.2708 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6281   -6.6627    9.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7000   -6.9409   10.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9042   -6.4808    9.8926 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0852   -5.7491    8.8094 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8725    2.4574    0.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5607    3.7872    0.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7600    4.1762    0.5453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7690    3.2355    0.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4574    1.9065    0.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  3 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13  3  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 14 12  1  0
  1 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29  1  1  0
M  END
>  <MOL_ID>
molbank-2013-M800-s001-mod

>  <DOI>
10.3390/M800

$$$$

File : molbank-2013-M799-s001.mol

 50 56  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2975    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2975   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8975   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8975   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5975   -6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2975   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2975   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5975   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5975    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8975    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8975    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5975    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5975   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5975    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4950   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7950   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7950   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4950   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1975   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1975   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4950    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1975    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8975    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8975   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1975    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5975   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0950   -3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4950    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7925    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7925    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4950    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1950    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1950    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4950   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1950   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8975   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8975    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1950   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5975    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0925    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3950   -6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0950   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3925    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0925    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
  6 20  1  0  0  0  0
  3 19  1  0  0  0  0
 15 20  1  0  0  0  0
 12 19  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 28 31  2  0  0  0  0
 30 32  1  0  0  0  0
 22 33  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 34 39  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 38 43  1  0  0  0  0
 41 44  2  0  0  0  0
 43 45  1  0  0  0  0
 35 46  1  0  0  0  0
 19 42  1  0  0  0  0
 20 29  1  0  0  0  0
 33 48  1  0  0  0  0
 47 48  1  0  0  0  0
 46 50  1  0  0  0  0
 49 50  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2013-M799-s001

>  <DOI>
10.3390/M799

$$$$

File : molbank-2013-M799-s001-mod.mol

 50 56  0  0  0  0  0  0  0  0999 V2000
    0.4772    0.9125    1.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4858   -0.4131    1.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6593   -0.9940    0.6618 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8239   -0.2405    0.5838 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8151    1.0853    0.9676 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6421    1.6659    1.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0343   -3.3827    1.7112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0988   -4.1559    1.8695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7476   -4.6699    0.7616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2648   -4.4112   -0.5084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1325   -3.6384   -0.6742 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5222   -3.1208    0.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2202    5.4878    0.9990 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0390    4.7737    0.9602 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8270    3.7351    1.8586 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8052    3.4192    2.7937 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9838    4.1379    2.8271 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1914    5.1710    1.9314 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6682   -2.3384    0.2727 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6330    3.0104    1.8222 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4977    6.0627    5.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5333    5.9246    4.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3495    5.1899    3.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1261    4.5877    2.7807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0813    4.7332    3.7129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2853    5.4774    4.8802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9279    3.8589    1.6565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6574    3.7989    1.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4282    3.6289    2.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2132    4.1006    3.4417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4185    3.8833    0.0079 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2642    3.9741    4.5143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7326    6.5140    4.4290 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4541   -6.0435   -0.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9791   -5.3697   -1.5668 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3823   -4.2084   -2.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2544   -3.7135   -1.3964 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7253   -4.4001   -0.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3421   -5.5704    0.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6603   -2.5759   -1.8293 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3350   -2.4643   -1.5879 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8248   -2.8990   -0.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5268   -3.8754    0.3744 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5826   -2.0142   -2.4329 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0857   -4.3894    1.7206 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0848   -5.8541   -2.1888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2678    7.8426    5.7400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8576    7.2568    5.6434 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8813   -7.4431   -2.4856 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6525   -7.0546   -1.6610 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
  6 20  1  0  0  0  0
  3 19  1  0  0  0  0
 15 20  1  0  0  0  0
 12 19  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 28 31  2  0  0  0  0
 30 32  1  0  0  0  0
 22 33  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 34 39  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 38 43  1  0  0  0  0
 41 44  2  0  0  0  0
 43 45  1  0  0  0  0
 35 46  1  0  0  0  0
 19 42  1  0  0  0  0
 20 29  1  0  0  0  0
 33 48  1  0  0  0  0
 47 48  1  0  0  0  0
 46 50  1  0  0  0  0
 49 50  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2013-M799-s001-mod

>  <DOI>
10.3390/M799

$$$$

File : molbank-2013-M798-s001.mol

 20 21  0  0  0  0  0  0  0  0  1 V2000
   11.5646   -7.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8996   -8.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8996   -6.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5696   -8.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5696   -6.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9046   -7.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8655   -7.4761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0045   -8.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7895   -9.3397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5130  -10.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5014  -11.5306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2481  -11.0517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8539   -6.5861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1188   -6.9971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1072   -6.1072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8306   -4.8062    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.3721   -6.5182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3604   -5.6282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1563   -9.4638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9046   -4.8959    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  7 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
  8 19  2  0  0  0  0
  5 20  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2013-M798-s001

>  <DOI>
10.3390/M798

$$$$

File : molbank-2013-M798-s001-mod.mol

 20 21  0  0  0  0  0  0  0  0  1 V2000
   -0.0165    1.3962    0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0023   -0.0043    0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1727    2.1154    0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2253   -0.6638    0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3802    1.4430    0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4024    0.0580    0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4437    1.7955    0.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1962    0.5271    0.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3080   -0.4813    0.0140 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6412   -1.7872    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7786   -2.6323   -0.0987 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0860   -2.1968    0.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9317    3.0131    0.0412 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3185    3.2118    0.0523 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8199    4.4628    0.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5146    4.7057    0.0761 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9873    5.5226    0.0620 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6351    5.3288    0.0512 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4073    0.4138    0.0393 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8698    2.3346    0.0106 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  7 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
  8 19  2  0  0  0  0
  5 20  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2013-M798-s001-mod

>  <DOI>
10.3390/M798

$$$$

File : molbank-2013-M797-s002.mol

 29 32  0  0  0  0  0  0  0  0999 V2000
   -3.8927    2.5508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8927    1.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1765    1.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4630    1.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4630    2.5508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1765    2.9633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7497    1.3130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0334    1.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0334    2.5508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7497    2.9633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6060    1.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3201    2.9633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3201    1.3130    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3961    2.5508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4820    1.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2900    1.5595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7025    2.2728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1495    2.8858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6251    0.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7798   -0.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2954   -0.7038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6307   -1.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4501   -1.5433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9372   -0.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6019   -0.1223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4445    0.7172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7881   -2.2967    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.6060   -2.3804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3067   -2.9633    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 14 18  1  0
 16 19  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 20 25  1  0
 19 26  1  0
 20 26  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  5 10  1  0
  2 11  1  0
  9 12  1  0
  8 13  1  0
 23 27  1  0
 27 28  2  0
 27 29  1  0
M  CHG  2  27   1  29  -1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  27  28  29
M  SBL   1  1  30
M  SMT   1 NO2
M  SBV   1  30   -0.3380    0.7534
M  END
>  <MOL_ID>
molbank-2013-M797-s002

>  <DOI>
10.3390/M797

$$$$

File : molbank-2013-M797-s002-mod.mol

 29 32  0  0  0  0  0  0  0  0999 V2000
   -0.0168    1.3888    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1775   -0.6904   -0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3950    0.0117   -0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3733    1.4284   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1425    2.1033    0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5648   -0.6360   -0.0340 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7040    0.0145   -0.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7526    1.4087   -0.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5940    2.1305   -0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2997   -0.7633    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0826    2.1173   -0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1899   -0.8831   -0.0583 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.6376    2.1284    1.3137 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8570    1.6665    1.6751 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9574    1.8709    3.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8097    2.4403    3.3938 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0512    2.5844    2.3649 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1312    1.5245    3.8887 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2975    0.5562    3.7411 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3381   -0.0274    3.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4945   -0.4013    3.6899 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6151   -0.1948    5.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5792    0.3863    5.7596 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4211    0.7627    5.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1610    0.9299    3.0963 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8550   -0.5967    5.7530 N   0  3  0  0  0  0  0  0  0  0  0  0
   15.7680   -1.1090    5.1304 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9623   -0.4153    6.9526 O   0  5  0  0  0  0  0  0  0  0  0  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 14 18  1  0
 16 19  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 20 25  1  0
 19 26  1  0
 20 26  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  5 10  1  0
  2 11  1  0
  9 12  1  0
  8 13  1  0
 23 27  1  0
 27 28  2  0
 27 29  1  0
M  CHG  2  27   1  29  -1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  27  28  29
M  SBL   1  1  30
M  SMT   1 NO2
M  SBV   1  30   -0.3380    0.7534
M  END
>  <MOL_ID>
molbank-2013-M797-s002-mod

>  <DOI>
10.3390/M797

$$$$

File : molbank-2013-M796-s002.mol

 29 34  0  0  0  0  0  0  0  0  1 V2000
   33.6810  -11.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0300  -12.3386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0300  -10.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7280  -12.3386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7280  -10.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0770  -11.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2813  -13.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6089  -13.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2471  -14.5811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0217  -14.8364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0260  -14.9385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1323  -14.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7873  -16.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6551  -16.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0003  -14.5251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7617  -15.6946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0809  -15.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6891  -16.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6300  -16.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4638  -16.9588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7085   -8.8673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0827   -7.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.9604   -8.8673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7087   -6.6992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5864   -7.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.9604   -6.6992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5452  -11.2111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.0342  -11.2111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.7253   -5.5897    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  4  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  7 12  1  0  0  0  0
 13 11  1  0  0  0  0
 12 11  2  0  0  0  0
 14 13  2  0  0  0  0
 15 12  1  0  0  0  0
 16 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17  9  1  0  0  0  0
 10  9  2  0  0  0  0
 18 17  2  0  0  0  0
 19 10  1  0  0  0  0
 20 18  1  0  0  0  0
 20 19  2  0  0  0  0
 22 21  1  0  0  0  0
 23 21  2  0  0  0  0
 24 22  2  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 26 25  2  0  0  0  0
  3 21  1  0  0  0  0
  6 27  1  0  0  0  0
  1 28  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2013-M796-s002

>  <DOI>
10.3390/M796

$$$$

File : molbank-2013-M796-s002-mod.mol

 29 34  0  0  0  0  0  0  0  0  1 V2000
   -0.0165    1.3650    0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2049    2.0570    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   -0.7020   -0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4076    1.3544   -0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4080   -0.0363   -0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0759   -2.2246   -0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2525   -0.8767    0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0507   -1.7947   -1.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1552   -2.4927   -1.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0261   -1.8078    1.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1798   -2.5058    1.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9147   -1.9725    2.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5955   -2.8496    3.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4999   -3.3701    2.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3990   -3.5424    3.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9601   -1.9482   -2.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6623   -2.8142   -3.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4546   -3.3459   -2.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4658   -3.5071   -3.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2148    3.5403    0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0030    4.2298    0.9286 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4404    4.2492   -0.9077 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0130    5.6096    0.9274 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4575    5.6290   -0.9005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2420    6.3090    0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5799   -0.7260   -0.0358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1955    2.0413    0.0188 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2606    8.1999    0.0192 Br  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  4  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  7 12  1  0  0  0  0
 13 11  1  0  0  0  0
 12 11  2  0  0  0  0
 14 13  2  0  0  0  0
 15 12  1  0  0  0  0
 16 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17  9  1  0  0  0  0
 10  9  2  0  0  0  0
 18 17  2  0  0  0  0
 19 10  1  0  0  0  0
 20 18  1  0  0  0  0
 20 19  2  0  0  0  0
 22 21  1  0  0  0  0
 23 21  2  0  0  0  0
 24 22  2  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 26 25  2  0  0  0  0
  3 21  1  0  0  0  0
  6 27  1  0  0  0  0
  1 28  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2013-M796-s002-mod

>  <DOI>
10.3390/M796

$$$$

File : molbank-2013-M795-s002.mol

 52 55  0  0  0  0  0  0  0  0999 V2000
   -3.2715   -1.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8764   -1.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0517   -1.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6220   -1.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0517   -0.3514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8764   -0.3441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7997   -1.0757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0937   -1.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6406    0.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8183    0.3607    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4072    1.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4150    1.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8183    1.7848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8261    0.3607    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8261    1.7848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4088    2.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8183    3.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6432    3.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0436    2.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6432    1.7848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6510    1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0545    2.5149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6510    3.2241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8261    3.2241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4227    2.5149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6483    0.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0595   -0.3514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6553   -1.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0428   -1.7799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8675   -1.7895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2715   -1.0894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8842   -0.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8331   -1.0706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0937   -1.0894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9159   -1.0894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9159   -1.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6406   -2.5120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2294   -3.2241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3526   -2.9231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9285   -2.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6317   -2.4919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3438   -2.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2206   -3.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9196   -2.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7382   -1.0894    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    5.7382   -1.9117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5604   -1.0894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7382   -0.2672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7382   -1.0757    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -5.7382   -0.2534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5604   -1.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7382   -1.8979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  1  8  1  0
  5  9  1  0
  9 10  2  0
 10 11  1  6
 11 12  1  0
 11 13  1  0
 12 14  1  1
 12 15  1  0
 13 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 13  1  0
 15 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 15  1  0
 14 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
 28 33  1  0
 31 34  1  0
 34 35  3  0
  8 36  3  0
  3 37  1  0
 37 38  1  0
 37 39  1  0
 37 40  1  0
 29 41  1  0
 41 42  1  0
 41 43  1  0
 41 44  1  0
 35 45  1  0
 45 46  1  0
 45 47  1  0
 45 48  1  0
 36 49  1  0
 49 50  1  0
 49 51  1  0
 49 52  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  37  38  39  40
M  SBL   1  1  40
M  SMT   1 tBu
M  SCL   1
M  SBV   1  40   -0.4111    0.7121
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  4  41  42  43  44
M  SBL   2  1  44
M  SMT   2 ^tBu
M  SCL   2
M  SBV   2  44    0.4111    0.7121
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  4  45  46  47  48
M  SBL   3  1  48
M  SMT   3 SiMe3
M  SCL   3
M  SBV   3  48   -0.8222    0.0000
M  STY  1   4 SUP
M  SLB  1   4   4
M  SAL   4  4  49  50  51  52
M  SBL   4  1  52
M  SMT   4 ^SiMe3
M  SCL   4
M  SBV   4  52    0.8222    0.0000
M  END
>  <MOL_ID>
molbank-2013-M795-s002

>  <DOI>
10.3390/M795

$$$$

File : molbank-2013-M795-s002-mod.mol

 52 55  0  0  0  0  0  0  0  0999 V2000
   -0.0169    1.3935    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2020   -0.6822   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4001    0.0175   -0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3929    1.4201   -0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1789    2.1058    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5784   -0.6550   -0.0342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2666    2.0925    0.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6641    2.1664   -0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7895    1.5275   -0.0331 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0529    2.2693   -0.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8469    1.9122   -1.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8565    1.9044    1.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1102    2.6539   -1.3054 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0432    2.2771   -2.5199 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5570    2.8806    1.8649 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2941    2.5459    2.9853 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3305    1.2350    3.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6292    0.2589    2.7395 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8886    0.5944    1.6216 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3428    1.3009   -3.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6057    1.6356   -4.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5687    2.9466   -4.7606 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2684    3.9230   -4.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0020    3.5890   -2.9536 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2356    2.0150   -1.3187 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5068    2.7614   -1.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4997    4.1640   -1.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6977    4.8637   -1.3245 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8977    4.1855   -1.3382 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9166    2.7880   -1.3463 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7209    2.0756   -1.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3213    4.8364   -1.3052 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1663    2.0890   -1.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1909    1.5160   -1.3731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2912    2.6656    0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126   -2.1891   -0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2262   -2.7093   -0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9255   -2.6873   -1.2800 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9493   -2.7007    1.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6871    6.3706   -1.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1259    6.8908   -1.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9521    6.8818   -2.5575 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9725    6.8692   -0.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8491    0.5885   -1.3926 Si  0  0  0  0  0  0  0  0  0  0  0  0
   16.5336   -1.2475   -1.4003 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8067    1.0606   -2.9193 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8328    1.0432    0.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9494    3.5930    0.0402 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -3.6340    5.4291    0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9273    3.1380   -1.4788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9129    3.1214    1.5634 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  1  8  1  0
  5  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 12 14  1  0
 12 15  1  0
 13 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 13  1  0
 15 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 15  1  0
 14 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
 28 33  1  0
 31 34  1  0
 34 35  3  0
  8 36  3  0
  3 37  1  0
 37 38  1  0
 37 39  1  0
 37 40  1  0
 29 41  1  0
 41 42  1  0
 41 43  1  0
 41 44  1  0
 35 45  1  0
 45 46  1  0
 45 47  1  0
 45 48  1  0
 36 49  1  0
 49 50  1  0
 49 51  1  0
 49 52  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  37  38  39  40
M  SBL   1  1  40
M  SMT   1 tBu
M  SCL   1
M  SBV   1  40   -0.4111    0.7121
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  4  41  42  43  44
M  SBL   2  1  44
M  SMT   2 ^tBu
M  SCL   2
M  SBV   2  44    0.4111    0.7121
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  4  45  46  47  48
M  SBL   3  1  48
M  SMT   3 SiMe3
M  SCL   3
M  SBV   3  48   -0.8222    0.0000
M  STY  1   4 SUP
M  SLB  1   4   4
M  SAL   4  4  49  50  51  52
M  SBL   4  1  52
M  SMT   4 ^SiMe3
M  SCL   4
M  SBV   4  52    0.8222    0.0000
M  END
>  <MOL_ID>
molbank-2013-M795-s002-mod

>  <DOI>
10.3390/M795

$$$$

File : molbank-2013-M794-s001.mol

 26 29  0  0  0  0  0  0  0  0999 V2000
    1.1837   -1.2893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5759   -1.5065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3064   -1.0308    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7547   -1.1793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3322   -0.9593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1094   -0.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1102   -0.7596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6384   -1.0321    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1656   -0.7593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1675   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6396    0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5820   -1.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0774   -0.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4421   -1.2162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1702   -1.6880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6375   -1.5751    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6171   -1.5237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4421   -1.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6412    0.6034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1703    0.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6418    1.6880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1138    1.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1707    1.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1145    0.8689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3031    0.0629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7751    0.3361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  7 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 12  1  0
  9  3  1  0
  1 17  1  0
  5 17  1  0
 17 18  1  0
 11 19  1  0
 19 20  2  0
 21 22  1  0
 19 24  1  0
 20 23  1  0
 23 21  2  0
 22 24  2  0
 10 25  1  0
 25 26  3  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  17  18
M  SBL   1  2  18  19
M  SMT   1 NMe
M  SBV   1 18   -7.4736    3.3916
M  SBV   1 19   -7.6221    3.0616
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  6  19  20  21  22  23  24
M  SBL   2  1  21
M  SMT   2 Ph
M  SBV   2 21   -7.9086    4.1705
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  2  25  26
M  SBL   3  1  28
M  SMT   3 CN
M  SBV   3 28   -7.4365    3.9000
M  END
>  <MOL_ID>
molbank-2013-M794-s001

>  <DOI>
10.3390/M794

$$$$

File : molbank-2013-M794-s001-mod.mol

 26 29  0  0  0  0  0  0  0  0999 V2000
   -0.5735    1.6003   -1.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6394    0.0712   -1.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7238   -0.4751   -1.1883 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5141   -0.0262   -0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5801    1.5028   -0.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6424   -4.6039   -1.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1228   -3.8900   -0.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1674   -2.5601   -0.2847 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7016   -1.8567   -1.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2475   -2.4988   -2.3930 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2159   -3.9099   -2.4560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4858   -4.6207    0.8126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0221   -4.0507    1.9130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5323   -4.9408    2.8319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4192   -6.2307    2.4953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6328   -6.3696    0.9285 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2169    2.0491    0.0269 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2404    3.5155    0.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7789   -4.6320   -3.6212 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6704   -5.6864   -3.4271 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8309   -5.9810   -5.7982 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9425   -4.9393   -5.9968 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1914   -6.3550   -4.5160 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4149   -4.2633   -4.9157 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8254   -1.7353   -3.4578 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2839   -1.1297   -4.3025 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  7 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 12  1  0
  9  3  1  0
  1 17  1  0
  5 17  1  0
 17 18  1  0
 11 19  1  0
 19 20  2  0
 21 22  1  0
 19 24  1  0
 20 23  1  0
 23 21  2  0
 22 24  2  0
 10 25  1  0
 25 26  3  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  17  18
M  SBL   1  2  18  19
M  SMT   1 NMe
M  SBV   1 18   -7.4736    3.3916
M  SBV   1 19   -7.6221    3.0616
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  6  19  20  21  22  23  24
M  SBL   2  1  21
M  SMT   2 Ph
M  SBV   2 21   -7.9086    4.1705
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  2  25  26
M  SBL   3  1  28
M  SMT   3 CN
M  SBV   3 28   -7.4365    3.9000
M  END
>  <MOL_ID>
molbank-2013-M794-s001-mod

>  <DOI>
10.3390/M794

$$$$

File : molbank-2013-M793-s001.mol

 30 32  0  0  0  0  0  0  0  0999 V2000
   -0.0025    1.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0025    0.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7120    0.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4265    0.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4265    1.6471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7120    2.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1385    0.4111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8504    0.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5624    0.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4265    0.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1385    0.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8529    0.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5674    0.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5674   -0.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8529   -0.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1385   -0.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5624   -0.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2769   -0.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9914   -0.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9914    0.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2769    0.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7120   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2794    0.8221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9914    0.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8529   -1.6486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1409   -2.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2794   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2794   -1.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  6
  2  8  1  6
  7  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 10 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 10  1  0
  1 23  1  1
  3 24  1  1
 14 25  1  0
 25 26  1  0
 16 27  1  0
 27 28  1  0
 15 29  1  0
 29 30  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  25  26
M  SBL   1  1  27
M  SMT   1 ^OMe
M  SBV   1  27    0.7120   -0.4111
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  27  28
M  SBL   2  1  29
M  SMT   2 OMe
M  SBV   2  29    0.0000    0.8221
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  2  29  30
M  SBL   3  1  31
M  SMT   3 ^OMe
M  SBV   3  31    0.7120    0.4111
M  END
>  <MOL_ID>
molbank-2013-M793-s001

>  <DOI>
10.3390/M793

$$$$

File : molbank-2013-M793-s001-mod.mol

 30 32  0  0  0  0  0  0  0  0999 V2000
   -0.0187    1.5275    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7862   -0.4864   -1.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1942    0.1136   -1.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1023    1.5392   -1.1479 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4204    2.0497   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9134   -0.2868   -2.3537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3741   -0.5138   -0.0637 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3066    0.0285   -2.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9624   -0.4361   -3.5898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9708   -0.5928    1.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3790   -1.1186    1.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6137   -2.4791    1.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9080   -2.9670    1.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9699   -2.0860    0.9709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7297   -0.7188    0.9043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4330   -0.2386    1.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0368    0.4131   -4.6780 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6383   -0.0131   -5.8474 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1658   -1.2882   -5.9284 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0923   -2.1371   -4.8399 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4946   -1.7094   -3.6691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6854    1.9896    1.1869 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8741   -1.9125   -1.2016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1378   -4.3059    1.2026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9990   -5.1520    1.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7654    0.1474    0.7411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4444    1.5385    0.6811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2415   -2.5609    0.8730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9762   -2.7036    2.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  2  8  1  0
  7  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 10 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 10  1  0
  1 23  1  0
  3 24  1  0
 14 25  1  0
 25 26  1  0
 16 27  1  0
 27 28  1  0
 15 29  1  0
 29 30  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  25  26
M  SBL   1  1  27
M  SMT   1 ^OMe
M  SBV   1  27    0.7120   -0.4111
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  27  28
M  SBL   2  1  29
M  SMT   2 OMe
M  SBV   2  29    0.0000    0.8221
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  2  29  30
M  SBL   3  1  31
M  SMT   3 ^OMe
M  SBV   3  31    0.7120    0.4111
M  END
>  <MOL_ID>
molbank-2013-M793-s001-mod

>  <DOI>
10.3390/M793

$$$$

File : molbank-2013-M792-s001.mol

 25 25  0  0  0  0  0  0  0  0999 V2000
    0.7123   -0.1404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7123   -0.9562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0057   -1.3640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0057   -2.1798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7123   -2.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4187   -2.1798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4187   -1.3640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1253   -0.9562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1253   -0.1404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8317   -1.3640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8317    2.1752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8317    1.3502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1173    0.9376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4029    1.3502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4029    2.1752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1173    2.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6883    0.9376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0261    1.3502    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7407    0.9376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4551    1.3502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6883    0.1126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4551    2.1752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7407    0.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8121    1.1447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5266    0.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  2  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 17 14  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 17 21  2  0
 20 22  2  0
 19 23  1  0
 20 24  1  0
 24 25  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  24  25
M  SBL   1  1  24
M  SMT   1 OCH3
M  SBV   1 24   -6.9915    4.8373
M  END
>  <MOL_ID>
molbank-2013-M792-s001

>  <DOI>
10.3390/M792

$$$$

File : molbank-2013-M792-s001-mod.mol

 25 25  0  0  0  0  0  0  0  0999 V2000
   -0.0131    1.3837    0.0482 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0039   -0.0042    0.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089   -0.6859   -0.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2231   -2.0650   -0.1257 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0399   -2.7815   -0.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1644   -2.1241    0.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1958   -0.7269    0.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4800   -0.0173    0.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5149    1.1949    0.1712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6165   -0.7123    0.4533 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2231    9.6631    6.8376 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2418    8.2797    6.8300 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4441    7.6032    6.8153 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6432    8.3175    6.8077 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6172    9.7130    6.8149 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4081   10.3772    6.8301 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9353    7.5991    6.7924 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0914    8.2917    6.7850 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3717    7.5798    6.7699 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4310    8.4640    6.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9549    6.3837    6.7865 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1457    9.5748    5.7835 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7695    7.2154    8.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6913    8.0175    6.0465 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6590    8.9231    5.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  2  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 17 14  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 17 21  2  0
 20 22  2  0
 19 23  1  0
 20 24  1  0
 24 25  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  24  25
M  SBL   1  1  24
M  SMT   1 OCH3
M  SBV   1 24   -6.9915    4.8373
M  END
>  <MOL_ID>
molbank-2013-M792-s001-mod

>  <DOI>
10.3390/M792

$$$$

File : molbank-2013-M791-s002.mol

 32 36  0  0  0  0  0  0  0  0999 V2000
    2.5804    2.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7678    2.0518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4850    1.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0148    0.6444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8274    0.7870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1101    1.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7328   -0.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1004   -0.6581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8754   -0.9409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5920   -1.3078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0528   -1.9922    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8460   -1.7654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4937   -2.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3783   -3.0892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0280   -3.5977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7931   -3.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9086   -2.4723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2589   -1.9639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2301   -1.2785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6168   -0.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4413   -0.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8790   -1.2196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4923   -1.9483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6678   -1.9778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7010   -1.1902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0866   -0.4636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6502    0.2336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1375   -1.8874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9086   -0.4342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8623    2.9671    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6725    3.1093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3341    3.5977    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12  9  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  8  7  1  1
  9  7  1  1
 10 19  1  1
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  1  0
 26 29  2  0
  1 30  1  0
 30 31  2  0
 30 32  1  0
M  CHG  2  30   1  32  -1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  30  31  32
M  SBL   1  1  34
M  SMT   1 NO2
M  SBV   1  34   -0.2819   -0.7727
M  END
>  <MOL_ID>
molbank-2013-M791-s002

>  <DOI>
10.3390/M791

$$$$

File : molbank-2013-M791-s002-mod.mol

 32 36  0  0  0  0  0  0  0  0999 V2000
   -0.1818    0.5112    0.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0251   -0.8547    0.2815 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3102   -1.3566    0.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3884   -0.4925    0.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1815    0.8735    0.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8964    1.3753    0.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7894   -1.0396    0.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8987   -0.1067    0.2763 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6225   -1.0847    1.3468 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1456   -0.5824   -0.3456 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6263   -1.7208    0.4356 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8085   -2.0188    1.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0005   -3.1102    2.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1403   -3.9143    2.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3137   -4.9321    3.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3612   -5.1571    4.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2292   -4.3645    4.2551 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0459   -3.3395    3.3502 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8765   -1.0136   -1.7643 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6375   -2.0163   -2.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3934   -2.4138   -3.6367 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3821   -1.8058   -4.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6193   -0.7995   -3.7909 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8653   -0.4098   -2.4889 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1325   -2.2059   -5.6863 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3158   -3.4917   -6.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1625   -3.8995   -7.4889 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8276   -1.5578   -6.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6042   -4.3206   -5.2091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5582    1.0487    0.4156 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.5085    0.2875    0.4458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7404    2.2523    0.4570 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12  9  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  8  7  1  0
  9  7  1  0
 10 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  1  0
 26 29  2  0
  1 30  1  0
 30 31  2  0
 30 32  1  0
M  CHG  2  30   1  32  -1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  30  31  32
M  SBL   1  1  34
M  SMT   1 NO2
M  SBV   1  34   -0.2819   -0.7727
M  END
>  <MOL_ID>
molbank-2013-M791-s002-mod

>  <DOI>
10.3390/M791

$$$$

File : molbank-2012-M790-s001.mol

 30 31  0  0  0  0  0  0  0  0999 V2000
   -0.5474    0.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0380    1.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6234    0.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2087    1.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0380    1.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1327    1.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1327    1.6833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7181    0.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3034    1.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8888    0.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8888   -0.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3034   -0.3444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7181   -0.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4741    1.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0595    0.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0595   -0.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4741   -0.3444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1327   -0.3444    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.9626   -0.5525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2485   -0.9648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2485    1.5734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5343    1.1611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7339    0.6423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7339   -0.5205    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    2.8967   -0.5205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0595   -0.5205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8967   -1.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8967    0.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7339   -1.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5711   -0.5205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  2  5  2  0
  1  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 10 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 11  1  0
 13 18  1  0
 17 19  1  0
 19 20  1  0
 14 21  1  0
 21 22  1  0
  4 23  1  0
 23 24  1  0
 24 25  1  0
 24 29  1  0
 24 30  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  19  20
M  SBL   1  1  20
M  SMT   1 OMe
M  SBV   1 20   -5.2310    2.2805
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  21  22
M  SBL   2  1  22
M  SMT   2 OMe
M  SBV   2 22   -4.5169    3.0547
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  8  23  24  25  26  27  28  29  30
M  SBL   3  1  24
M  SMT   3 OSit-BuMe2
M  SBV   3 24   -4.2173    2.1235
M  END
>  <MOL_ID>
molbank-2012-M790-s001

>  <DOI>
10.3390/M790

$$$$

File : molbank-2012-M790-s001-mod.mol

 30 31  0  0  0  0  0  0  0  0999 V2000
   -0.0184    1.5028    0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1136   -0.7490   -1.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2778   -0.9106   -1.9187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0771   -0.6664    1.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4170    2.0324   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0493    1.6696   -1.2297 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3996    3.5335    0.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4480    4.3186   -0.9848 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4291    5.7150   -0.8164 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3612    6.2487    0.4937 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3167    5.4257    1.5463 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3284    4.1225    1.3936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4768    6.5871   -1.9216 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4569    7.9380   -1.7169 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3906    8.4642   -0.4300 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3422    7.6479    0.6635 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2686    3.1057    2.7993 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2773    8.1827    1.9119 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2632    9.6085    2.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5426    6.0879   -3.1837 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5880    7.0338   -4.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1720   -1.6169   -3.1565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5991   -1.8514   -3.9105 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3159   -2.7786   -5.5014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6725   -4.1325   -5.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6546   -2.9985   -6.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3880   -1.9662   -6.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7289   -2.8406   -2.8079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3826   -0.2028   -4.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  2  5  2  0
  1  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 10 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 11  1  0
 13 18  1  0
 17 19  1  0
 19 20  1  0
 14 21  1  0
 21 22  1  0
  4 23  1  0
 23 24  1  0
 24 25  1  0
 24 29  1  0
 24 30  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  19  20
M  SBL   1  1  20
M  SMT   1 OMe
M  SBV   1 20   -5.2310    2.2805
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  21  22
M  SBL   2  1  22
M  SMT   2 OMe
M  SBV   2 22   -4.5169    3.0547
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  8  23  24  25  26  27  28  29  30
M  SBL   3  1  24
M  SMT   3 OSit-BuMe2
M  SBV   3 24   -4.2173    2.1235
M  END
>  <MOL_ID>
molbank-2012-M790-s001-mod

>  <DOI>
10.3390/M790

$$$$

File : molbank-2012-M789-s002.mol

 24 26  0  0  0  0  0  0  0  0  1 V2000
   25.0935  -18.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0935  -19.3404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9417  -17.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9417  -20.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7899  -18.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7899  -19.3404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2453  -17.3454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.2453  -20.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2453  -21.3354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.3972  -19.3404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.5490  -20.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8526  -20.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8526  -21.3354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7008  -19.3404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7008  -22.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5490  -21.3354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7008  -18.0104    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   26.2453  -16.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3972  -15.3504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7008  -14.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5490  -13.3554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7008  -15.3504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3972  -14.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5490  -16.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 12  2  0  0  0  0
 15 13  2  0  0  0  0
 11 14  1  0  0  0  0
 16 15  1  0  0  0  0
 16 11  2  0  0  0  0
 14 17  1  0  0  0  0
  7 18  1  0  0  0  0
 18 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 20  2  0  0  0  0
 23 21  2  0  0  0  0
 24 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  2  0  0  0  0
M  END
>  <MOL_ID>
molbank-2012-M789-s002

>  <DOI>
10.3390/M789

$$$$

File : molbank-2012-M789-s002-mod.mol

 24 26  0  0  0  0  0  0  0  0  1 V2000
   -0.0347    1.4004   -0.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0087    0.0004   -0.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1566    2.1099   -0.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2185   -0.6647   -0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3623    1.4397   -0.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3925    0.0570   -0.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2195    2.0570   -0.2327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2683   -0.7649   -0.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3335   -0.1828   -0.1288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2386   -2.1101    0.0030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4333   -2.7482    0.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3729   -3.7240   -0.9018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8654   -4.0473    0.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1586   -3.0752   -1.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1423   -3.7277    1.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9275   -3.0790    1.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4856   -2.6327   -2.7318 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1674    3.4830   -0.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5683    4.0338   -0.3800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1384    5.0447   -0.5087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5299    4.8575    0.7184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4599    4.7312   -1.6716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2448    4.3523    0.7827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1749    4.2259   -1.6072 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 12  2  0  0  0  0
 15 13  2  0  0  0  0
 11 14  1  0  0  0  0
 16 15  1  0  0  0  0
 16 11  2  0  0  0  0
 14 17  1  0  0  0  0
  7 18  1  0  0  0  0
 18 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 20  2  0  0  0  0
 23 21  2  0  0  0  0
 24 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  2  0  0  0  0
M  END
>  <MOL_ID>
molbank-2012-M789-s002-mod

>  <DOI>
10.3390/M789

$$$$

File : molbank-2012-M788-s002.mol

 27 30  0  0  0  0  0  0  0  0  1 V2000
   11.5515  -10.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5515  -11.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3996   -9.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3996  -12.1623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2478  -10.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2478  -11.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8552  -10.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8552  -11.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7033   -9.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7033  -12.1623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8435   -9.2773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3025   -8.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9798   -8.2012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0070  -12.1623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0069  -13.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1587  -14.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8551  -14.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1586  -15.4874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8550  -15.4873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0068  -16.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0068  -17.4824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8549  -18.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1585  -18.1474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0899   -7.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5009   -5.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6110   -4.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8019   -5.6714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  8  7  1  0  0  0  0
  9  7  2  0  0  0  0
 10  8  2  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2  1  1  0  0  0  0
 11  7  1  0  0  0  0
 12 11  2  0  0  0  0
 13  9  1  0  0  0  0
 13 12  1  0  0  0  0
  8 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 15  2  0  0  0  0
 18 16  2  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 20 19  2  0  0  0  0
 14 15  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 13 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2012-M788-s002

>  <DOI>
10.3390/M788

$$$$

File : molbank-2012-M788-s002-mod.mol

 27 30  0  0  0  0  0  0  0  0  1 V2000
   -0.3249    1.8231    0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4099    2.7263   -0.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5702    0.4484    0.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7162    2.2165   -0.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8539   -0.0126    0.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9222    0.8707   -0.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1761    3.7550   -0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0233    4.5634   -0.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0253    2.3667    0.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1834    4.0465   -0.1617 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5051    4.0098    0.0540 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1584    2.8890    0.1685 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2848    1.8452    0.1803 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1698    5.9397   -0.2024 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9424    6.7464   -0.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0061    8.0092    0.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9872    6.2919   -1.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0944    8.8070   -0.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0787    7.0834   -1.4325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1474    8.3539   -0.8459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3193    9.2076   -1.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4508    8.7180   -1.9409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3770   10.3073   -0.5654 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6299    0.4257    0.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4529   -0.0314    1.7396 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6832   -1.5412    1.8300 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4644    0.6931    2.6301 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  8  7  1  0  0  0  0
  9  7  2  0  0  0  0
 10  8  2  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2  1  1  0  0  0  0
 11  7  1  0  0  0  0
 12 11  2  0  0  0  0
 13  9  1  0  0  0  0
 13 12  1  0  0  0  0
  8 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 15  2  0  0  0  0
 18 16  2  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 20 19  2  0  0  0  0
 14 15  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 13 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2012-M788-s002-mod

>  <DOI>
10.3390/M788

$$$$

File : molbank-2012-M787-s002.mol

 49 53  0  0  0  0  0  0  0  0999 V2000
   -1.5394   -1.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1311   -2.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9880   -1.3580    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2388   -1.6943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3244   -2.5090    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    0.4240   -2.8422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9722   -2.2334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5625   -1.5240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7958   -2.2333    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5167   -4.4625    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.2000   -4.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2047   -5.6911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5056   -6.1092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2223   -5.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2287   -4.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9375   -4.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6500   -4.8750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3625   -4.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0750   -4.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9125   -4.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6250   -4.8667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3375   -4.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0500   -4.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9333   -3.6375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9167   -3.6333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9333   -6.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9250   -6.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4814   -1.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8897   -2.5748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0328   -1.2538    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.7820   -1.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6964   -2.4049    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   11.4448   -2.7381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9930   -2.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5833   -1.4199    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8166   -2.1292    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.5375   -4.3584    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.8208   -4.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8161   -5.5870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5264   -6.0051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2495   -4.7703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1083   -4.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3958   -4.7625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6833   -4.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9708   -4.7584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1041   -3.5292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9541   -6.0084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0958   -5.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2416   -5.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  3  1  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  4  2  0  0  0  0
  7  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 11 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 16 24  2  0  0  0  0
  1  2  2  0  0  0  0
 20 25  2  0  0  0  0
  6 10  1  0  0  0  0
 14 26  1  0  0  0  0
 12 27  1  0  0  0  0
  2  5  1  0  0  0  0
 28 29  2  0  0  0  0
 29 32  1  0  0  0  0
 31 30  1  0  0  0  0
 30 28  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 31  2  0  0  0  0
 34 36  1  0  0  0  0
 37 38  1  0  0  0  0
 37 41  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 49  1  0  0  0  0
 38 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 42 46  2  0  0  0  0
 33 37  1  0  0  0  0
 49 47  2  0  0  0  0
 39 48  1  0  0  0  0
 41 49  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2012-M787-s002

>  <DOI>
10.3390/M787

$$$$

File : molbank-2012-M787-s002-mod.mol

 49 53  0  0  0  0  0  0  0  0999 V2000
   -0.0014    1.6565   -0.4955 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2527    2.0510   -0.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0696   -0.1058   -0.6724 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8338   -0.1818   -0.5512 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2502    1.1033   -0.3880 N   0  0  3  0  0  0  0  0  0  0  0  0
    3.6376    1.0379   -0.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9876   -0.2555   -0.4013 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8729   -0.9838   -0.5580 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6077   -0.8770   -0.3479 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5747    2.2030   -0.1052 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.3463    2.0162    1.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6325    1.6255    1.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2850    1.3920   -0.0191 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7847    1.8838   -1.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5046    2.2849   -1.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0231    2.7954   -2.5101 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7407    3.2026   -2.6151 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3222    3.7073   -3.8848 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8497    4.1163   -3.8108 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7058    2.2571    2.4079 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3417    1.2210    3.1921 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6991    1.5377    4.4286 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3635    0.2449    5.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7650    2.8676   -3.4719 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4830    3.3987    2.7656 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6793    1.9766   -2.4029 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3648    1.4430    2.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8984   16.6897   13.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6617   15.3898   13.7282 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6621   16.8539   13.7746 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.9574   15.1094   13.8260 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7296   14.5240   13.7904 N   0  0  3  0  0  0  0  0  0  0  0  0
   14.9674   13.1530   13.8310 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2989   12.9772   13.8881 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8853   14.1829   13.8837 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1195   11.4489   13.9564 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.9239   12.0658   13.8149 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.9238   11.4389   12.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1603   10.1122   12.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3914    9.3623   13.4657 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1837   11.1704   14.9547 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6838   12.2167   11.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3136   13.5088   11.3992 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0878   14.2346   10.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6793   15.6704   10.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8110   11.7208   10.1748 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6172    9.1163   15.6413 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1687    9.4483   10.9951 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4026    9.8638   14.7071 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  3  1  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  4  2  0  0  0  0
  7  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 11 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 16 24  2  0  0  0  0
  1  2  2  0  0  0  0
 20 25  2  0  0  0  0
  6 10  1  0  0  0  0
 14 26  1  0  0  0  0
 12 27  1  0  0  0  0
  2  5  1  0  0  0  0
 28 29  2  0  0  0  0
 29 32  1  0  0  0  0
 31 30  1  0  0  0  0
 30 28  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 31  2  0  0  0  0
 34 36  1  0  0  0  0
 37 38  1  0  0  0  0
 37 41  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 49  1  0  0  0  0
 38 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 42 46  2  0  0  0  0
 33 37  1  0  0  0  0
 49 47  2  0  0  0  0
 39 48  1  0  0  0  0
 41 49  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2012-M787-s002-mod

>  <DOI>
10.3390/M787

$$$$

File : molbank-2012-M786-s001.mol

 19 21  0  0  0  0  0  0  0  0999 V2000
   10.9275   -0.5185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7505   -0.4709    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.9587    0.3275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2627    0.7711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6268    0.2453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7875   -3.1833    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   14.4735   -2.7258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2500   -1.9334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4375   -1.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1474   -2.6675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7875   -4.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9862   -1.1991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0748   -4.4231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0745   -5.2515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7895   -5.6648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5022   -5.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5032   -4.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1583   -1.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2119    1.5945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  1  0  0  0  0
 10  6  1  0  0  0  0
  5  1  1  0  0  0  0
  6 11  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
  2  3  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
  7  8  2  0  0  0  0
 14 15  2  0  0  0  0
  1  2  1  0  0  0  0
 15 16  1  0  0  0  0
  3  4  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
  4  5  1  0  0  0  0
 12 18  1  0  0  0  0
 18  2  1  0  0  0  0
  6  7  1  0  0  0  0
  4 19  2  0  0  0  0
M  END
>  <MOL_ID>
molbank-2012-M786-s001

>  <DOI>
10.3390/M786

$$$$

File : molbank-2012-M786-s001-mod.mol

 19 21  0  0  0  0  0  0  0  0999 V2000
   -0.0177    1.4532    0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4728    1.8436   -0.0021 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.1698    0.5637   -0.0156 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2708   -0.4261   -0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7850    4.8546   -4.1805 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.0237    4.8813   -3.6252 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9655    4.2022   -2.4567 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6497    3.7437   -2.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9436    4.1352   -3.3220 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4126    5.4470   -5.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1870    3.0179   -1.2362 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1028    5.3472   -5.8445 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7387    5.9325   -7.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6772    6.6171   -7.7915 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9825    6.7179   -7.3463 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3513    6.1399   -6.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8064    2.6499   -1.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5784   -1.6008   -0.0220 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  1  0  0  0  0
 10  6  1  0  0  0  0
  5  1  1  0  0  0  0
  6 11  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
  2  3  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
  7  8  2  0  0  0  0
 14 15  2  0  0  0  0
  1  2  1  0  0  0  0
 15 16  1  0  0  0  0
  3  4  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
  4  5  1  0  0  0  0
 12 18  1  0  0  0  0
 18  2  1  0  0  0  0
  6  7  1  0  0  0  0
  4 19  2  0  0  0  0
M  END
>  <MOL_ID>
molbank-2012-M786-s001-mod

>  <DOI>
10.3390/M786

$$$$

File : molbank-2012-M785-s001.mol

 20 22  0  0  0  0  0  0  0  0999 V2000
   -2.0393    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0393   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3248   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6103   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6103    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3248    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1743   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6592    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1743    0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3878    1.4643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3878   -1.4643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4842    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9691   -0.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7538   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7538    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9691    0.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3248    1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7538    0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7538   -0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3248   -1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  9 10  2  0
  7 11  2  0
  8 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 12  2  0
  6 17  1  0
  1 18  1  0
  2 19  1  0
  3 20  1  0
M  END
>  <MOL_ID>
molbank-2012-M785-s001

>  <DOI>
10.3390/M785

$$$$

File : molbank-2012-M785-s001-mod.mol

 20 22  0  0  0  0  0  0  0  0999 V2000
   -0.0167    1.3789    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097   -0.6918   -0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4027    0.0143   -0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3836    1.4258   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1719    2.0992    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8281   -0.3698   -0.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5738    0.7498   -0.0378 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7980    1.8486   -0.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1948    2.9966   -0.0221 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2559   -1.5066   -0.0465 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9658    0.7687   -0.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7457    1.8826   -0.0525 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0526    1.4589   -0.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0285    0.1142   -0.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7465   -0.2843   -0.0584 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1393    3.8348    0.0112 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5349    2.2205    0.0214 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4927   -0.8867    0.0122 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2242   -2.4277   -0.0221 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  9 10  2  0
  7 11  2  0
  8 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 12  2  0
  6 17  1  0
  1 18  1  0
  2 19  1  0
  3 20  1  0
M  END
>  <MOL_ID>
molbank-2012-M785-s001-mod

>  <DOI>
10.3390/M785

$$$$

File : molbank-2012-M784-s001.mol

 41 43  0  0  0  0  0  0  0  0999 V2000
    1.4289   -3.9343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.5843    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.1718    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.3468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.9343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.3468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.1718    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.1093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.9343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1826   -4.2699    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7346   -3.6568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3222   -2.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5152   -3.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6565   -2.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5152   -3.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3221   -2.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7346   -3.6568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1826   -4.2699    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6577   -2.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1728   -1.5212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5083   -0.7675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0234   -0.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3590    0.6536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8741    1.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2096    2.0747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7247    2.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0602    3.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5753    4.1632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9109    4.9169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4260    5.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1716   -1.5238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5072   -0.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0223   -0.1027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3578    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8729    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2084    2.0721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7235    2.7395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0591    3.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5742    4.1606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9097    4.9143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4248    5.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  2  7  1  0
  5  8  2  0
  4  9  1  0
  1  6  1  0
  1 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13  1  2  0
 12 14  1  0
  9 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18  9  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 14 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
M  END
>  <MOL_ID>
molbank-2012-M784-s001

>  <DOI>
10.3390/M784

$$$$

File : molbank-2012-M784-s001-mod.mol

 41 43  0  0  0  0  0  0  0  0999 V2000
   -0.0179    1.4707    0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0960   -2.2320    0.0005 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3111   -2.9196   -0.0166 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3865   -2.1525   -0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2815   -0.6999   -0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1408   -0.6665    0.0093 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3083   -0.0382   -0.0196 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7211   -2.7801   -0.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4040    2.5060    0.0021 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    3.9457    0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8955    3.5934    0.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1304    2.2353    0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0107    4.6070    0.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9577   -4.1091   -0.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2915   -4.4564   -0.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1451   -3.4273   -0.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2513   -1.9129   -0.0557 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7536   -5.8907   -0.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8956   -6.3695   -1.5194 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3649   -7.8258   -1.5308 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5069   -8.3046   -2.9770 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9761   -9.7608   -2.9884 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181  -10.2396   -4.4346 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5874  -11.6958   -4.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7294  -12.1746   -5.8921 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1986  -13.6308   -5.9035 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3406  -14.1096   -7.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8099  -15.5658   -7.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519  -16.0446   -8.8073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4017    4.9565   -1.3937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5339    5.9856   -1.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9249    6.3351   -2.8156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0570    7.3641   -2.8002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4481    7.7137   -4.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5802    8.7427   -4.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9713    9.0923   -5.6594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1034   10.1213   -5.6440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4945   10.4709   -7.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6266   11.4999   -7.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0176   11.8494   -8.5032 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  2  7  1  0
  5  8  2  0
  4  9  1  0
  1  6  1  0
  1 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13  1  2  0
 12 14  1  0
  9 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18  9  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 14 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
M  END
>  <MOL_ID>
molbank-2012-M784-s001-mod

>  <DOI>
10.3390/M784

$$$$

File : molbank-2012-M783-s002.mol

 89100  0  0  0  0  0  0  0  0999 V2000
  -12.2032    0.2823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2032   -0.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4887   -0.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7743   -0.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7743    0.2823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4887    0.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0598   -0.9552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3453   -0.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3453    0.2823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0598    0.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9177    0.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6321    0.2823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6321   -0.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9177   -0.9552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9177   -1.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2032   -2.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4887   -1.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6308   -0.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9164   -0.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9164    0.2823    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6308    0.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3033    0.8344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6388    1.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4593    1.5018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4828    0.7481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9979    1.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3334    2.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1539    2.2555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2043   -0.9538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0776   -2.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6665   -1.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3288    1.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5066    1.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6308   -1.7774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6308   -2.5996    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1998    0.9585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4854    1.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7720    1.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0609    1.3679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3479    1.7774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6367    1.3647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3460    2.5996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9237    1.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2126    1.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9218    2.5964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5004    1.7709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    1.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9203    0.9360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0696    0.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0696   -0.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7840   -0.8979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4985   -0.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4985    0.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7840    0.7521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2130   -0.8979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9274   -0.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9274    0.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2130    0.7521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3551    0.7521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6406    0.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6406   -0.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3551   -0.8979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3551   -1.7229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0696   -2.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7840   -1.7229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6419   -0.8979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3564   -0.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3564    0.3396    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6419    0.7521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9695    0.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6339    1.6453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8134    1.5591    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7900    0.8054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2749    1.4729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9393    2.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1188    2.3128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0684   -0.8965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1951   -2.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6062   -1.7229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9440    1.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7662    1.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7805   -0.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4926   -0.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7805    0.3368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2046   -0.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9167   -0.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6321   -1.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6419   -0.2598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6419   -1.0820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  1 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  2  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17  3  1  0
  8 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21  9  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 21  2  0
 22 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 19 29  2  0
 17 30  1  0
 17 31  1  0
 11 32  1  0
 11 33  1  0
 18 34  1  0
 34 35  3  0
 36 37  3  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  2  0
 41 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  3  0
 49 50  2  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  2  0
 54 49  1  0
 52 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 53  1  0
 49 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 50  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 51  1  0
 56 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 57  1  0
 68 70  1  0
 70 71  2  0
 71 72  1  0
 72 69  2  0
 70 73  1  0
 73 74  2  0
 74 75  1  0
 75 76  2  0
 76 71  1  0
 67 77  2  0
 65 78  1  0
 65 79  1  0
 59 80  1  0
 59 81  1  0
 77 82  1  0
 82 83  1  0
 82 84  2  0
 83 85  1  0
 85 86  1  0
 86 87  3  0
 66 88  1  0
 88 89  3  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  34  35
M  SBL   1  1  40
M  SMT   1 CN
M  SCL   1
M  SBV   1  40    0.0000    0.8222
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  88  89
M  SBL   2  1  99
M  SMT   2 CN
M  SCL   2
M  SBV   2  99    0.0000   -0.6381
M  END
>  <MOL_ID>
molbank-2012-M783-s002

>  <DOI>
10.3390/M783

$$$$

File : molbank-2012-M783-s002-mod.mol

 89100  0  0  0  0  0  0  0  0999 V2000
   -0.0568    1.3700    0.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0220   -0.0177    0.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110   -0.6804    0.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3914    0.0253    0.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3421    1.4360    0.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1014    2.0908    0.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5818   -0.6133    0.1049 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7418    0.0668    0.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7483    1.4821    0.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5472    2.1740    0.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3798    2.0982    0.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4323    1.1355    0.7464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4161   -0.1424   -0.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1375   -0.8279    0.0087 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1350   -1.8769    1.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1536   -2.6833    1.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1701   -2.1870    0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9605   -0.6185    0.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2159    0.1343    0.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2130    1.5175    0.2661 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261    2.2141    0.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2235    2.4463    0.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5975    3.7163    0.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2725    3.5100    0.3253 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6072    2.3254    0.3574 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3373    3.5021    0.4215 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7261    4.7439    0.4558 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3614    4.8896    0.4286 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3559   -0.5096    0.2043 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7517   -2.6447   -1.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5535   -2.7486    0.3576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2701    3.3311    1.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7729    2.5225   -1.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9814   -2.0491    0.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9980   -3.1840    0.0426 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3732    9.8896    6.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3573   11.0635    6.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3373   12.5353    6.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7727   13.0649    6.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7522   14.5718    6.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9080   15.2602    6.0856 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6979   15.1615    6.1062 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8194   16.6026    6.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0720   17.4405    6.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7356   17.1364    6.1069 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6940   18.9230    6.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9174   19.7414    6.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8932   20.3941    6.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3901   30.1408   12.8697 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3838   28.7540   12.6798 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5832   28.0534   12.6376 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7876   28.7238   12.8340 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7853   30.1134   13.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5699   30.8075   13.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9495   28.0356   12.8054 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.1277   28.6533   12.9968 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1818   30.0457   13.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0086   30.7875   13.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1410   30.9783   12.8452 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8932   30.1438   12.6003 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0769   28.7634   13.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1794   28.0772   12.5454 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.2693   26.6871   13.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2977   25.9517   12.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6677   26.5779   12.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3274   27.9245   12.9588 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5579   28.5751   13.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.6322   29.9268   13.3970 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.4882   30.6932   13.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6906   30.7749   13.6181 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1374   32.0649   13.8068 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8053   31.9500   13.6928 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.0627   30.5644   13.6739 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.8562   31.6733   13.9233 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.3165   32.9346   14.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9647   33.1680   14.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6839   27.8611   13.1155 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.5140   26.3553   11.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3502   25.8902   13.5460 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0004   31.6991   14.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2654   32.0229   11.7343 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.6206   28.0420   14.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.9506   27.3451   13.9109 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.4050   28.7701   14.9897 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.8404   27.7213   15.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.1395   27.0406   14.9716 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.1756   26.4977   14.8713 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2976   26.5135   12.7163 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2740   25.3941   12.5239 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  1 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  2  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17  3  1  0
  8 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21  9  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 21  2  0
 22 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 19 29  2  0
 17 30  1  0
 17 31  1  0
 11 32  1  0
 11 33  1  0
 18 34  1  0
 34 35  3  0
 36 37  3  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  2  0
 41 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  3  0
 49 50  2  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  2  0
 54 49  1  0
 52 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 53  1  0
 49 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 50  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 51  1  0
 56 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 57  1  0
 68 70  1  0
 70 71  2  0
 71 72  1  0
 72 69  2  0
 70 73  1  0
 73 74  2  0
 74 75  1  0
 75 76  2  0
 76 71  1  0
 67 77  2  0
 65 78  1  0
 65 79  1  0
 59 80  1  0
 59 81  1  0
 77 82  1  0
 82 83  1  0
 82 84  2  0
 83 85  1  0
 85 86  1  0
 86 87  3  0
 66 88  1  0
 88 89  3  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  34  35
M  SBL   1  1  40
M  SMT   1 CN
M  SCL   1
M  SBV   1  40    0.0000    0.8222
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  88  89
M  SBL   2  1  99
M  SMT   2 CN
M  SCL   2
M  SBV   2  99    0.0000   -0.6381
M  END
>  <MOL_ID>
molbank-2012-M783-s002-mod

>  <DOI>
10.3390/M783

$$$$

File : molbank-2012-M782-s001.mol

 25 26  0  0  0  0  0  0  0  0999 V2000
    0.7761   -3.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6529   -5.5830    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3673   -5.1705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3673   -4.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6529   -3.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0616   -4.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0616   -5.1705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6529   -3.1080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0818   -3.9330    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5298   -4.2686    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0818   -3.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6693   -2.9410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8623   -3.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0037   -2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5188   -1.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8543   -0.7689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3694   -0.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7050    0.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2200    1.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5556    2.0734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0707    2.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4062    3.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9213    4.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2569    4.9156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7719    5.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  2  7  1  0
  5  8  2  0
  4  9  1  0
  1  6  1  0
  1 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13  1  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
M  END
>  <MOL_ID>
molbank-2012-M782-s001

>  <DOI>
10.3390/M782

$$$$

File : molbank-2012-M782-s001-mod.mol

 25 26  0  0  0  0  0  0  0  0999 V2000
   -0.0179    1.4709    0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0720   -2.2353    0.0002 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3529   -2.8881   -0.0168 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3989   -2.0989   -0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2809   -0.7021   -0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1402   -0.6686    0.0093 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3048   -0.0346   -0.0187 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9838   -2.8069   -0.0414 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4040    2.5062    0.0021 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    3.9459    0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8955    3.5935    0.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1302    2.2354    0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0107    4.6070    0.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4022    4.9573   -1.3919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5344    5.9862   -1.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9258    6.3366   -2.8126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0581    7.3655   -2.7964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4495    7.7159   -4.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5817    8.7448   -4.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9732    9.0952   -5.6541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1054   10.1241   -5.6378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4968   10.4744   -7.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6291   11.5033   -7.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0205   11.8537   -8.4955 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  2  7  1  0
  5  8  2  0
  4  9  1  0
  1  6  1  0
  1 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13  1  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
M  END
>  <MOL_ID>
molbank-2012-M782-s001-mod

>  <DOI>
10.3390/M782

$$$$

File : molbank-2012-M781-s001.mol

 21 24  0  0  0  0  0  0  0  0999 V2000
    5.1057   -5.4258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6891   -4.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2014   -6.4463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2014   -7.2650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9159   -7.6728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6178   -7.2612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3660   -5.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3660   -6.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6516   -6.3342    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    9.8266   -6.3342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4182   -5.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1110   -6.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5939   -5.6241    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    8.1110   -4.9596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6178   -3.9717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6178   -4.7967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3298   -5.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3298   -6.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6178   -6.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9057   -6.0370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9057   -5.2133    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
 21  1  1  0  0  0  0
 21  2  1  0  0  0  0
 20  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6 19  1  0  0  0  0
  9  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 13 11  1  0  0  0  0
 18 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 17  2  0  0  0  0
 16 15  2  0  0  0  0
 21 16  1  0  0  0  0
 17 16  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  0  0  0  0
 19 20  2  0  0  0  0
 21 20  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2012-M781-s001

>  <DOI>
10.3390/M781

$$$$

File : molbank-2012-M781-s001-mod.mol

 21 24  0  0  0  0  0  0  0  0999 V2000
   -0.0187    1.5258    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7446   -0.4956    1.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7614    0.3150   -1.7242 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5198   -0.1129   -2.7956 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2698   -1.3374   -3.3894 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2418   -2.1293   -2.9178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6078   -8.3593    1.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8599   -7.5904    1.6033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2353   -7.3683    0.2924 N   0  0  3  0  0  0  0  0  0  0  0  0
   -2.4697   -6.1146    0.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0018   -5.2034   -0.8283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0998   -3.7434   -1.5737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2383   -3.9531   -0.8410 N   0  0  3  0  0  0  0  0  0  0  0  0
   -2.5610   -2.8476   -0.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3392    0.1833    0.4335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4224   -0.5137    0.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6331   -1.8937   -0.3901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6667   -2.5015   -1.3502 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4680   -1.6956   -1.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7392   -0.4746   -1.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  3  0  0  0  0  0  0  0  0  0
 21  1  1  0  0  0  0
 21  2  1  0  0  0  0
 20  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6 19  1  0  0  0  0
  9  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 13 11  1  0  0  0  0
 18 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 17  2  0  0  0  0
 16 15  2  0  0  0  0
 21 16  1  0  0  0  0
 17 16  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  0  0  0  0
 19 20  2  0  0  0  0
 21 20  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2012-M781-s001-mod

>  <DOI>
10.3390/M781

$$$$

File : molbank-2012-M780-s002.mol

 35 39  0  0  0  0  0  0  0  0999 V2000
    1.4384   -0.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1059   -0.1295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8509    0.6551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0259    0.6551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7710   -0.1295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4952    1.4503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2193    1.8628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3344    1.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2193    2.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9338    3.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6482    2.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6482    1.8628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9338    1.4503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1549    1.2343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6398    1.9017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3043    2.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4838    2.7416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9989    2.0742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1713   -0.9879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7055   -0.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0381   -0.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7156   -0.8385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8018   -1.6590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1344   -2.1439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6193   -1.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5532   -1.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2207   -1.5087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9744   -1.8442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3932   -3.1496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6395   -2.8141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4791   -3.9677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6398   -1.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4987    3.1451    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.4987    3.9677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2110    2.7338    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  3  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  7  1  0
  8 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18  8  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 29 30  1  0
 30 26  1  0
 29 31  1  0
 28 32  1  0
  6  7  1  0
  1 20  1  1
  1 19  1  6
  4  6  1  1
  5  6  1  1
 33 34  2  0
 33 35  1  0
 11 33  1  0
M  CHG  2  33   1  35  -1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  33  34  35
M  SBL   1  1  39
M  SMT   1 NO2
M  SBV   1  39    0.8505   -0.4573
M  END
>  <MOL_ID>
molbank-2012-M780-s002

>  <DOI>
10.3390/M780

$$$$

File : molbank-2012-M780-s002-mod.mol

 35 39  0  0  0  0  0  0  0  0999 V2000
    2.3088    2.4815    1.3666 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4161    1.1145    0.8591 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4988    0.5490    1.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2815    1.5020    2.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5391    2.7777    2.1194 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5924    2.0474    3.3888 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3348    1.3573    3.8508 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9142   -0.8263    0.9208 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9600    0.1527    3.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8095   -0.4831    3.7135 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0341    0.0855    4.7066 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4094    1.2897    5.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5591    1.9262    4.8436 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1080   -1.6207    0.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5025   -2.9047   -0.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6940   -3.4059    0.2828 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4976   -2.6243    1.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1180   -1.3366    1.4110 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2085    3.1778    0.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1131    2.5960    2.2766 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0966    1.6621    2.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9975    1.7639    3.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0749    2.7995    3.9544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0580    3.7329    4.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0355    3.6319    3.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2681    2.9111    4.8680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1165    4.0542    5.7121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9592    4.0404    6.8661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6514    2.6744    4.7717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4557    3.0509    4.0856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8291    2.6998    3.7954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5910    5.2106    7.7804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1984   -0.5948    5.1640 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.5293   -1.6557    4.6653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8816   -0.0939    6.0391 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  3  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  7  1  0
  8 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18  8  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 29 30  1  0
 30 26  1  0
 29 31  1  0
 28 32  1  0
  6  7  1  0
  1 20  1  0
  1 19  1  0
  4  6  1  0
  5  6  1  0
 33 34  2  0
 33 35  1  0
 11 33  1  0
M  CHG  2  33   1  35  -1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  33  34  35
M  SBL   1  1  39
M  SMT   1 NO2
M  SBV   1  39    0.8505   -0.4573
M  END
>  <MOL_ID>
molbank-2012-M780-s002-mod

>  <DOI>
10.3390/M780

$$$$

File : molbank-2012-M779-s001.mol

 27 28  0  0  0  0  0  0  0  0999 V2000
   -6.1376   -0.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1376   -0.8553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4232   -1.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7086   -0.8553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7086   -0.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4232    0.3824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1252    0.5532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3002    0.5532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8877    1.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0627    1.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6502    0.5532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    1.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    1.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    1.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.5532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0627    1.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8877    1.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3002    0.5532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1252    0.5532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7086   -0.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7086   -0.8553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4232   -1.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1376   -0.8553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1376   -0.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4232    0.3824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
M  END
>  <MOL_ID>
molbank-2012-M779-s001

>  <DOI>
10.3390/M779

$$$$

File : molbank-2012-M779-s001-mod.mol

 27 28  0  0  0  0  0  0  0  0999 V2000
   -0.0167    1.3794    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2059   -0.6859   -0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3967    0.0106   -0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3851    1.4068   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1666    2.0885    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6554    2.1589   -0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6413    3.4519   -0.0140 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9019    4.1982   -0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0185    4.9892   -1.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2825    5.7376   -1.3336 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4292    6.5108   -2.5740 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7544    7.2749   -2.5450 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9010    8.0481   -3.7854 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1651    8.7965   -3.7930 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2817    9.5875   -5.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5457   10.3359   -5.1050 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6924   11.1091   -6.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0175   11.8732   -6.3164 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1638   12.6443   -7.5534 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1817   13.9366   -7.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3290   14.7136   -8.7580 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3488   16.1091   -8.7163 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4867   16.8290   -9.8850 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6054   16.1713  -11.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5866   14.7886  -11.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4551   14.0562   -9.9834 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
M  END
>  <MOL_ID>
molbank-2012-M779-s001-mod

>  <DOI>
10.3390/M779

$$$$

File : molbank-2012-M778-s002.mol

 26 29  0  0  0  0  0  0  0  0  2 V2000
   10.8382   -8.0972    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.0281   -8.0972    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   11.7432   -9.6647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4584   -4.9620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5533   -6.5296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5533   -3.3944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7432   -6.5296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7432   -3.3944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8382   -4.9620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0538   -4.0569    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0538   -5.8670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3323   -6.4264    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.3323   -3.4977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2685   -4.9620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0281   -4.9620    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.7752   -3.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8392   -4.9620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7752   -6.4264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.6493   -4.9620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5543   -3.3944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5543   -6.5296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3644   -3.3944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3644   -6.5296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2695   -4.9620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0795   -4.9620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.9845   -6.5296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  5  4  1  0  0  0  0
  6  4  2  0  0  0  0
  7  5  2  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
  9  8  2  0  0  0  0
 12 11  1  0  0  0  0
 14 12  1  0  0  0  0
 14 13  2  0  0  0  0
  4 14  1  0  0  0  0
 13 10  1  0  0  0  0
  9 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 10  1  0  0  0  0
 10 16  1  0  0  0  0
 20 19  1  0  0  0  0
 21 19  2  0  0  0  0
 22 20  2  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 24 23  2  0  0  0  0
 17 19  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
  1  7  1  0  0  0  0
M  CHG  2   1   1   2  -1
M  END
>  <MOL_ID>
molbank-2012-M778-s002

>  <DOI>
10.3390/M778

$$$$

File : molbank-2012-M778-s002-mod.mol

 26 29  0  0  0  0  0  0  0  0  2 V2000
   -0.0158    1.3128    0.0093 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.1157    1.9867    0.0021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7109    2.0147    0.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4895    1.3293    0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7208    3.4148    0.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3075    2.0353    0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5312    4.1087    0.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3245    3.4234    0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2370   -0.6091   -0.1434 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3574    0.3152    0.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5686    1.9404    0.0377 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1148   -0.0485    0.0133 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9781    1.2666    0.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1611    4.1101    0.0256 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8946   -1.7014   -0.5469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1770   -1.3417   -1.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3238    0.0251   -0.8642 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1824   -2.2598   -1.5495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9051   -3.6338   -1.6428 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4297   -1.7706   -1.9716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8477   -4.4846   -2.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3640   -2.6315   -2.4695 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0828   -3.9932   -2.5600 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0148   -4.8433   -3.0563 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2597   -4.2738   -3.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  5  4  1  0  0  0  0
  6  4  2  0  0  0  0
  7  5  2  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
  9  8  2  0  0  0  0
 12 11  1  0  0  0  0
 14 12  1  0  0  0  0
 14 13  2  0  0  0  0
  4 14  1  0  0  0  0
 13 10  1  0  0  0  0
  9 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 10  1  0  0  0  0
 10 16  1  0  0  0  0
 20 19  1  0  0  0  0
 21 19  2  0  0  0  0
 22 20  2  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 24 23  2  0  0  0  0
 17 19  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
  1  7  1  0  0  0  0
M  CHG  2   1   1   2  -1
M  END
>  <MOL_ID>
molbank-2012-M778-s002-mod

>  <DOI>
10.3390/M778

$$$$

File : molbank-2012-M777-s001.mol

 25 27  0  0  0  0  0  0  0  0999 V2000
   -3.1026    2.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1026    1.6054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3882    1.1928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6738    1.6054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6738    2.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3882    2.8428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9592    1.1928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2448    1.6054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4696    1.1928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1842    1.6054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9592    0.3678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1842    2.4304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4696    0.3678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1842   -0.0446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1842   -0.8696    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4696   -1.2822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6412   -2.0892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4618   -2.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7972   -1.4218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9466   -2.8428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7672   -2.7566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1026   -2.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6178   -1.3354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7358    1.4418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4502    1.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  4  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
  7 11  2  0
 10 12  2  0
  9 13  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 15  1  0
 18 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 19  2  0
 10 24  1  0
 24 25  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  24  25
M  SBL   1  1  26
M  SMT   1 OCH3
M  SBV   1 26   -6.9535    6.2422
M  END
>  <MOL_ID>
molbank-2012-M777-s001

>  <DOI>
10.3390/M777

$$$$

File : molbank-2012-M777-s001-mod.mol

 25 27  0  0  0  0  0  0  0  0999 V2000
   -0.0167    1.3794    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2043   -0.6806   -0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4034    0.0337   -0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3774    1.4292   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1684    2.0935    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6955   -0.6847   -0.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8516    0.0080   -0.0430 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1319   -0.7039   -0.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1290    0.0730   -0.8786 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7151   -1.9000   -0.0415 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4953   -0.3543   -1.9478 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6176   -0.8391    1.2790 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9331   -1.8296    2.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5077   -1.8849    3.3952 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5322   -1.1240    3.8665 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7868   -1.4339    5.1042 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9423   -2.4158    5.5121 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1058   -2.7146    4.4229 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7778   -3.1073    6.7148 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8129   -4.0689    6.8208 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9909   -4.3683    5.7441 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1305   -3.6938    4.5494 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6103    1.2398   -0.4217 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5672    1.9337   -1.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  4  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
  7 11  2  0
 10 12  2  0
  9 13  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 15  1  0
 18 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 19  2  0
 10 24  1  0
 24 25  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  24  25
M  SBL   1  1  26
M  SMT   1 OCH3
M  SBV   1 26   -6.9535    6.2422
M  END
>  <MOL_ID>
molbank-2012-M777-s001-mod

>  <DOI>
10.3390/M777

$$$$

File : molbank-2012-M776-s001.mol

 43 48  0  0  0  0  0  0  0  0  1 V2000
   15.7177   -8.3085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7177   -9.6385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5658   -7.6435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5658  -10.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4141   -8.3085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4141   -9.6385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5658  -11.6335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7176  -12.2985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4139  -12.2985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7175  -13.6286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4139  -13.6285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5657  -14.2935    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2621  -11.6335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2621  -14.2935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5658   -6.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9826  -11.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7643  -12.9637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9826  -14.0397    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.0943  -12.9638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7593  -14.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0820  -14.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2183  -15.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3585  -15.5555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2068  -16.2206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.9719  -13.2662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5609  -12.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2729  -13.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4510  -11.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1629  -12.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7519  -11.2895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0679  -17.5434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1440  -18.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8529  -18.0845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0050  -19.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7140  -19.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7900  -20.1889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6419  -10.3011    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   22.0401   -9.7480    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   17.3937  -10.6228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1103  -12.2985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2621  -10.3035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1103   -9.6385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1103   -8.3085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
 11  9  2  0  0  0  0
 12 10  2  0  0  0  0
 12 11  1  0  0  0  0
  4  7  1  0  0  0  0
  9 13  1  0  0  0  0
 11 14  1  0  0  0  0
  3 15  1  0  0  0  0
 16  8  1  0  0  0  0
 10  8  1  0  0  0  0
 17 16  1  0  0  0  0
 18 10  1  0  0  0  0
 18 17  1  0  0  0  0
 17 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 20  2  0  0  0  0
 23 21  2  0  0  0  0
 24 22  1  0  0  0  0
 24 23  1  0  0  0  0
 19 20  1  0  0  0  0
 26 25  1  0  0  0  0
 27 25  2  0  0  0  0
 28 26  2  0  0  0  0
 29 27  1  0  0  0  0
 30 28  1  0  0  0  0
 30 29  2  0  0  0  0
 21 25  1  0  0  0  0
 32 31  1  0  0  0  0
 33 31  2  0  0  0  0
 34 32  2  0  0  0  0
 35 33  1  0  0  0  0
 36 34  1  0  0  0  0
 36 35  2  0  0  0  0
 24 31  1  0  0  0  0
 30 37  1  0  0  0  0
 28 38  1  0  0  0  0
 16 39  2  0  0  0  0
 40 13  2  0  0  0  0
 41 13  1  0  0  0  0
 42 41  1  0  0  0  0
 43 42  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2012-M776-s001

>  <DOI>
10.3390/M776

$$$$

File : molbank-2012-M776-s001-mod.mol

 43 48  0  0  0  0  0  0  0  0  1 V2000
   -0.9461    0.2632    0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6868   -1.0797   -0.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0949    1.1390    0.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6135   -1.5467   -0.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3952    0.6720    0.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6546   -0.6708    0.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8961   -3.0109   -0.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1270   -3.1215   -1.1994 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9151   -3.6876    0.9822 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1652   -3.8290   -0.6575 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0556   -4.3494    1.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1016   -4.3916    0.5343 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1986   -3.6379    1.8359 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1223   -5.0395    2.6822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1877    2.6031    0.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3118   -2.5976   -2.4159 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6097   -2.8417   -3.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4911   -3.8074   -1.8360 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0458   -2.4229   -4.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3356   -2.8904   -4.7671 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8053   -2.8179   -6.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3543   -3.4820   -4.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0107   -3.3408   -6.1829 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3612   -3.7526   -4.8942 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0609   -2.2604   -7.3100 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7428   -1.5881   -8.3237 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6771   -2.4114   -7.3886 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0450   -1.0758   -9.3992 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9888   -1.8956   -8.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6695   -1.2286   -9.4715 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5758   -4.3547   -4.5421 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5445   -4.5853   -5.5101 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8163   -4.7171   -3.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7434   -5.1740   -5.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0173   -5.3053   -2.8782 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9796   -5.5341   -3.8446 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7972   -0.5812  -10.8257 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.8918   -0.2384  -10.6623 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4445   -1.9532   -2.9771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2113   -4.2980    2.8596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2560   -2.8580    1.5219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3545   -2.8558    2.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4488   -1.9215    1.9157 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
 11  9  2  0  0  0  0
 12 10  2  0  0  0  0
 12 11  1  0  0  0  0
  4  7  1  0  0  0  0
  9 13  1  0  0  0  0
 11 14  1  0  0  0  0
  3 15  1  0  0  0  0
 16  8  1  0  0  0  0
 10  8  1  0  0  0  0
 17 16  1  0  0  0  0
 18 10  1  0  0  0  0
 18 17  1  0  0  0  0
 17 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 20  2  0  0  0  0
 23 21  2  0  0  0  0
 24 22  1  0  0  0  0
 24 23  1  0  0  0  0
 19 20  1  0  0  0  0
 26 25  1  0  0  0  0
 27 25  2  0  0  0  0
 28 26  2  0  0  0  0
 29 27  1  0  0  0  0
 30 28  1  0  0  0  0
 30 29  2  0  0  0  0
 21 25  1  0  0  0  0
 32 31  1  0  0  0  0
 33 31  2  0  0  0  0
 34 32  2  0  0  0  0
 35 33  1  0  0  0  0
 36 34  1  0  0  0  0
 36 35  2  0  0  0  0
 24 31  1  0  0  0  0
 30 37  1  0  0  0  0
 28 38  1  0  0  0  0
 16 39  2  0  0  0  0
 40 13  2  0  0  0  0
 41 13  1  0  0  0  0
 42 41  1  0  0  0  0
 43 42  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2012-M776-s001-mod

>  <DOI>
10.3390/M776

$$$$

File : molbank-2012-M775-s001.mol

 24 24  0  0  0  0  0  0  0  0999 V2000
   -0.0000    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.7284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435   -1.7284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.1409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4430   -2.3967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.5717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    1.1592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.1592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.5717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435   -0.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  6  8  1  0
  1  9  1  0
  2 10  1  0
  3 11  1  0
 11 12  3  0
  7 13  3  0
  4 14  1  0
 14 15  1  0
  9 16  2  0
  8 17  2  0
 10 18  2  0
  9 19  1  0
  8 20  1  0
 10 21  1  0
 19 22  1  0
 20 23  1  0
 21 24  1  0
M  END
>  <MOL_ID>
molbank-2012-M775-s001

>  <DOI>
10.3390/M775

$$$$

File : molbank-2012-M775-s001-mod.mol

 24 24  0  0  0  0  0  0  0  0999 V2000
   -0.0170    1.3991    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1891    2.1164    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4143    1.4294   -0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324    0.0279   -0.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2282   -0.6894   -0.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2478   -2.1212   -0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2684   -0.7611    0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3066    2.1210    0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1703    3.5952    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6452    2.1612   -0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6216    2.7417   -0.0273 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2634   -3.2571   -0.0297 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6135   -0.6333   -0.0372 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9656   -0.8304    0.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8214    2.4121    1.0929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8005   -1.0663   -1.0375 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1724    4.1971    1.0645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9111    2.4562   -1.1243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8355   -1.1122    1.1810 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1508    4.2746   -1.1534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1751    3.1640   -1.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0818   -1.8540    1.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1331    5.7241   -1.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  6  8  1  0
  1  9  1  0
  2 10  1  0
  3 11  1  0
 11 12  3  0
  7 13  3  0
  4 14  1  0
 14 15  1  0
  9 16  2  0
  8 17  2  0
 10 18  2  0
  9 19  1  0
  8 20  1  0
 10 21  1  0
 19 22  1  0
 20 23  1  0
 21 24  1  0
M  END
>  <MOL_ID>
molbank-2012-M775-s001-mod

>  <DOI>
10.3390/M775

$$$$

File : molbank-2012-M774-s001.mol

 32 33  0  0  0  0  0  0  0  0999 V2000
    5.0013    0.7271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.5104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.7271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.9646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.7271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.5104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.5104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.5104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.5104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.5104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.5104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -0.5104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -0.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.3354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.5104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.3354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.5104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.5729    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -0.5104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2772    2.5729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  2  0
  2  4  2  0
  3  5  1  0
  4  6  1  0
  5  6  2  0
  3  7  1  0
  1  8  1  0
  8  9  2  0
  6 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 24 25  1  0
 24 26  2  0
 25 27  2  0
 26 28  1  0
 27 29  1  0
 28 29  2  0
  9 27  1  0
 26 30  1  0
 23 31  1  0
  7 32  1  0
M  END
>  <MOL_ID>
molbank-2012-M774-s001

>  <DOI>
10.3390/M774

$$$$

File : molbank-2012-M774-s001-mod.mol

 32 33  0  0  0  0  0  0  0  0999 V2000
   -0.1045    1.3985    0.5691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2098    0.2017    1.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1645    1.9087    0.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9297   -0.4666    1.6769 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2992    1.2222    0.6579 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1803    0.0413    1.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2801    3.0687   -0.4395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3158    2.1143    0.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4195    1.4555   -0.0759 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4188   -0.6993    1.7989 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8294   -1.6901    0.7077 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0869   -2.4420    1.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4975   -3.4328    0.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7550   -4.1847    0.4982 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1656   -5.1755   -0.5930 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4230   -5.9274   -0.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8336   -6.9182   -1.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0911   -7.6701   -0.8026 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5017   -8.6609   -1.8937 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7592   -9.4128   -1.4529 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1698  -10.4036   -2.5441 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4272  -11.1555   -2.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8378  -12.1463   -3.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2390   -2.0045    0.7578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2538   -0.6255    0.7708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3896   -2.6827   -0.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4094    0.0870   -0.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5500   -1.9824   -0.9495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5549   -0.6032   -0.9464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3760   -4.5736   -0.1111 Br  0  0  0  0  0  0  0  0  0  0  0  0
   15.0953  -12.8982   -2.7536 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3955    3.8509    0.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  2  0
  2  4  2  0
  3  5  1  0
  4  6  1  0
  5  6  2  0
  3  7  1  0
  1  8  1  0
  8  9  2  0
  6 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 24 25  1  0
 24 26  2  0
 25 27  2  0
 26 28  1  0
 27 29  1  0
 28 29  2  0
  9 27  1  0
 26 30  1  0
 23 31  1  0
  7 32  1  0
M  END
>  <MOL_ID>
molbank-2012-M774-s001-mod

>  <DOI>
10.3390/M774

$$$$

File : molbank-2012-M773-s001.mol

 25 27  0  0  0  0  0  0  0  0999 V2000
    1.6866   -0.4497    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7210   -0.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8054   -0.4485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0165    0.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1801   -0.5725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3938    0.0765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4756   -0.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3463    0.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2223    0.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0244   -0.1741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1708    0.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2921    0.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6694   -0.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7908   -0.4379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9887    0.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1866   -0.4379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3080   -0.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6457    0.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6457    0.7599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9887    0.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3317    0.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3317    0.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6866    0.3430    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2619   -0.9578    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6852    0.0580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0
  4  2  2  0
  5  3  2  0
  6  4  1  0
  7  5  1  0
  7  6  2  0
  9  8  2  0
 10  8  1  0
 11  9  1  0
 12 10  1  0
 12 11  2  0
  2  8  1  0
 14 13  2  0
 15 13  1  0
 16 14  1  0
 17 15  1  0
 17 16  1  0
 12 13  1  0
 19 18  1  0
 15 18  1  0
 20 19  1  0
 21 15  1  0
 22 20  1  0
 22 21  1  0
  6 23  1  0
  5 24  1  0
 17 25  2  0
M  END
>  <MOL_ID>
molbank-2012-M773-s001

>  <DOI>
10.3390/M773

$$$$

File : molbank-2012-M773-s001-mod.mol

 25 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.0282    8.4189    6.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0471    7.0225    6.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2313    9.1282    6.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2545    6.3508    6.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4324    8.4454    6.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4448    7.0599    6.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7414    9.1426    6.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5915   10.4976    6.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5209    8.5739    6.2681 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2150   10.7594    6.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5781    9.5381    6.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1295    9.3240    6.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2094   10.2421    6.2770 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4150    7.9940    6.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9222    9.7113    6.2676 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9490    8.3616    6.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7701    7.2092    5.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0576    5.9241    5.0025 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4369    5.1101    6.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7598    7.1895    7.5077 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0413    5.8374    7.4516 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5970    9.1301    6.2309 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.2744    5.0000    6.2314 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    7.6059    6.2451 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0
  4  2  2  0
  5  3  2  0
  6  4  1  0
  7  5  1  0
  7  6  2  0
  9  8  2  0
 10  8  1  0
 11  9  1  0
 12 10  1  0
 12 11  2  0
  2  8  1  0
 14 13  2  0
 15 13  1  0
 16 14  1  0
 17 15  1  0
 17 16  1  0
 12 13  1  0
 19 18  1  0
 15 18  1  0
 20 19  1  0
 21 15  1  0
 22 20  1  0
 22 21  1  0
  6 23  1  0
  5 24  1  0
 17 25  2  0
M  END
>  <MOL_ID>
molbank-2012-M773-s001-mod

>  <DOI>
10.3390/M773

$$$$

File : molbank-2012-M772-s001.mol

 23 26  0  0  0  0  0  0  0  0999 V2000
   17.2225   -6.9061    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   17.2225   -7.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9345   -8.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6465   -7.7275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6465   -6.9061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9345   -6.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9345   -5.6644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4278   -6.6524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9106   -7.3169    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   19.4277   -7.9815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7350   -7.3169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1433   -8.0269    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   21.9683   -8.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3766   -7.3103    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   23.0886   -6.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3766   -6.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7266   -8.7394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9345   -8.9539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2327   -9.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5181   -8.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5181   -8.1390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0058   -6.1061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4225   -7.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  2  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  2  0  0  0  0
  8  5  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
  4 10  2  0  0  0  0
  9 11  1  0  0  0  0
 12 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 14 16  1  0  0  0  0
 12 17  1  0  0  0  0
 18  3  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
  2 21  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2012-M772-s001

>  <DOI>
10.3390/M772

$$$$

File : molbank-2012-M772-s001-mod.mol

 23 26  0  0  0  0  0  0  0  0999 V2000
   -0.0183    1.5004    0.0103 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0413   -0.7485   -0.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2083   -0.0251   -1.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3690    1.4301   -0.8276 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3682    2.1051    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6365    3.0980    0.6445 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5069    1.8156   -1.4559 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0330    0.7332   -2.0750 N   0  0  3  0  0  0  0  0  0  0  0  0
    3.2525   -0.3731   -1.8650 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2685    0.7431   -2.8622 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4573    0.4359   -1.9494 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7304    0.3230   -2.7905 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8493   -0.0892   -1.9325 N   0  0  3  0  0  0  0  0  0  0  0  0
   10.0286   -0.4371   -2.7362 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9412    0.8921   -1.9837 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6091    1.4881   -0.9945 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9856   -2.1373   -0.5880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0889   -2.7931   -0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1056   -2.0615    0.5666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0619   -0.6819    0.5764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7795    1.9904   -1.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7557    1.9771    1.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  2  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  2  0  0  0  0
  8  5  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
  4 10  2  0  0  0  0
  9 11  1  0  0  0  0
 12 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 14 16  1  0  0  0  0
 12 17  1  0  0  0  0
 18  3  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
  2 21  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2012-M772-s001-mod

>  <DOI>
10.3390/M772

$$$$

File : molbank-2012-M771-s001.mol

 35 38  0  0  0  0  0  0  0  0999 V2000
    1.2004    0.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0253    0.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4271    1.4057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7773    1.3812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7985   -0.0476    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0264   -0.0598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4495    0.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2744    0.6362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6762   -0.0843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2531   -0.7926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4282   -0.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9761   -0.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5011   -0.0966    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9959    0.5636    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7766    0.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7644   -0.5279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5230   -0.2036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1831   -0.6984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0847   -1.5175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3261   -1.8418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6660   -1.3470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7095   -1.5519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2320    0.5054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4512    0.7719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4635    1.5968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2518    1.8401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7267    1.1655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2520    1.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6751    0.7097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    0.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9018    1.4425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4788    2.1508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6539    2.1385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7267    1.4548    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8874   -2.1508    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  1  4  2  0
  1  5  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
  6 11  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 12 16  1  0
 16 21  1  0
 12 22  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 23 27  1  0
 15 24  1  0
  9 13  1  0
  5  6  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 28 33  2  0
 31 34  1  0
  3 28  1  0
M  END
>  <MOL_ID>
molbank-2012-M771-s001

>  <DOI>
10.3390/M771

$$$$

File : molbank-2012-M771-s001-mod.mol

 35 38  0  0  0  0  0  0  0  0999 V2000
   -0.2653    1.5160   -0.7135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2294    0.0095   -0.7282 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9070   -0.4647   -1.6364 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5388    2.1482   -1.3653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1946    2.1607    0.0195 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1622    3.5572    0.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3474    4.2731    0.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3154    5.6490    0.3333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0978    6.3177    0.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0875    5.6015    0.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0552    4.2256    0.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0656    8.4514    0.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0652    7.7137    0.4346 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1947    8.5200    0.5469 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9018    9.7834    0.6302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3965    9.8844    0.5704 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1483   10.5042    1.8536 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6728   10.6173    1.7519 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0352   11.4369    0.5112 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5039   10.7759   -0.6877 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0373   10.6977   -0.6442 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2077    8.0498    0.3613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5296   12.2018    0.8416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8489   10.8946    0.7571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2087   10.7874    0.8099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7132   12.0950    0.9314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6533   12.9292    0.9469 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9430   -1.9712   -1.6511 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2096   -2.6704   -2.5915 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2463   -4.0518   -2.6096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0179   -4.7355   -1.6853 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7520   -4.0341   -0.7439 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -2.6527   -0.7278 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0542   -6.0859   -1.7018 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0352   17.9292    6.8536 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  1  4  2  0
  1  5  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
  6 11  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 12 16  1  0
 16 21  1  0
 12 22  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 23 27  1  0
 15 24  1  0
  9 13  1  0
  5  6  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 28 33  2  0
 31 34  1  0
  3 28  1  0
M  END
>  <MOL_ID>
molbank-2012-M771-s001-mod

>  <DOI>
10.3390/M771

$$$$

File : molbank-2012-M770-s001.mol

 33 36  0  0  0  0  0  0  0  0999 V2000
   -2.9600    1.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4208    0.3089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1349    1.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7224    0.3089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1355    0.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8499    0.3089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5643    0.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2790    0.3089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2790   -0.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5643   -0.9284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8499   -0.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0029    0.2811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3101    1.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4850    1.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7296    0.2606    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4097    0.9955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2347    0.9955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4208    0.2143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2181    0.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    0.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499   -0.6107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5643   -1.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2787   -0.6107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2787    0.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5643    0.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1421    0.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9670    0.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0633   -0.8656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5484   -0.1982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0633    0.4691    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0635    0.5637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5484   -0.1036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0635   -0.7710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  2  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  4 13  1  0
 13 14  1  0
 14 12  1  0
 12 16  1  0
 16 17  1  0
 17 15  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 15 26  1  0
 26 27  1  0
 27 18  1  0
 23 28  1  0
 28 29  2  0
 29 30  1  0
 30 24  1  0
  8 31  1  0
 31 32  2  0
 32 33  1  0
 33  9  1  0
M  END
>  <MOL_ID>
molbank-2012-M770-s001

>  <DOI>
10.3390/M770

$$$$

File : molbank-2012-M770-s001-mod.mol

 33 36  0  0  0  0  0  0  0  0999 V2000
   -0.0178    1.4608    0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4176    1.9904   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3977    3.4592    0.0073 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4529   -0.6628    1.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4329   -2.1377    1.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9220   -2.8437    2.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8978   -4.2396    2.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3797   -4.9163    0.9608 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1062   -4.1864   -0.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0748   -2.8250   -0.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0643    6.0780   -0.0041 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7618    4.0043   -0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7002    5.5330    0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4599    9.5453    0.0012 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0444    7.5469    0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4798    8.0765   -0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1228   12.1627   -0.0102 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5382   12.8479   -1.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9078   13.3952   -1.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7581   13.1710    0.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0239   13.6695    0.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4896   14.4144   -1.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6423   14.6444   -2.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3536   14.1268   -2.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8240   10.0904   -0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7624   11.6191   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7205   15.0495   -1.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6342   15.6146   -2.4902 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3632   15.3901   -3.0328 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3163   -5.2724    3.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0588   -6.4295    2.4889 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4857   -6.2552    1.2253 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  2  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  4 13  1  0
 13 14  1  0
 14 12  1  0
 12 16  1  0
 16 17  1  0
 17 15  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 15 26  1  0
 26 27  1  0
 27 18  1  0
 23 28  1  0
 28 29  2  0
 29 30  1  0
 30 24  1  0
  8 31  1  0
 31 32  2  0
 32 33  1  0
 33  9  1  0
M  END
>  <MOL_ID>
molbank-2012-M770-s001-mod

>  <DOI>
10.3390/M770

$$$$

File : molbank-2012-M769-s001.mol

 25 26  0  0  0  0  0  0  0  0999 V2000
    0.8086   -1.9129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8086   -2.7378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0941   -1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0941   -3.1504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6203   -1.9129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6203   -2.7378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7788   -1.1594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5857   -0.9879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9982   -1.7023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4462   -2.3154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463   -0.6297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6287   -0.9126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2887    0.1829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3437    0.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1188    0.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2013    1.5252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7513    0.9593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8338    2.0548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6088    1.7719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5887   -3.1280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2413    2.3016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6914    2.8674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0836    3.1504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0162    2.0187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0162   -0.0650    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  1  1  0
  4  2  1  0
  5  3  1  0
  6  4  1  0
  6  5  1  0
  8  7  2  0
  1  7  1  0
  9  8  1  0
 10  1  1  0
 10  9  1  0
  7 11  1  0
 11 12  2  0
 11 13  1  0
 15 14  1  0
 16 14  2  0
 17 15  2  0
 18 16  1  0
 19 17  1  0
 19 18  2  0
 13 14  1  0
 10 20  2  0
 19 21  1  0
 18 22  1  0
 22 23  1  0
 21 24  1  0
M  END
>  <MOL_ID>
molbank-2012-M769-s001

>  <DOI>
10.3390/M769

$$$$

File : molbank-2012-M769-s001-mod.mol

 25 26  0  0  0  0  0  0  0  0999 V2000
   -0.1949    1.2313   -0.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3923   -0.2794   -0.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2907    1.5781    0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2733   -0.9102    1.0755 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9612    0.8635    1.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7172   -0.6427    1.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8797    1.9028   -1.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7770    2.6971   -0.6772 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8059    2.6643    0.7144 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8852    1.8063    1.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5882    1.6977   -2.6012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2846    0.9194   -2.9374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2870    2.3716   -3.5361 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9366    2.2607   -4.8869 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3940    2.0939   -5.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9201    2.3119   -5.8656 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7410    1.9786   -6.5802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5724    2.1963   -7.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2381    2.0292   -7.5594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6603    1.5518    2.3672 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1052    1.9160   -8.8711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5339    2.2457   -8.1616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8824    2.4186   -7.7213 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4931    1.7472   -9.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9612    7.6971    7.3672 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  1  1  0
  4  2  1  0
  5  3  1  0
  6  4  1  0
  6  5  1  0
  8  7  2  0
  1  7  1  0
  9  8  1  0
 10  1  1  0
 10  9  1  0
  7 11  1  0
 11 12  2  0
 11 13  1  0
 15 14  1  0
 16 14  2  0
 17 15  2  0
 18 16  1  0
 19 17  1  0
 19 18  2  0
 13 14  1  0
 10 20  2  0
 19 21  1  0
 18 22  1  0
 22 23  1  0
 21 24  1  0
M  END
>  <MOL_ID>
molbank-2012-M769-s001-mod

>  <DOI>
10.3390/M769

$$$$

File : molbank-2012-M768-s001.mol

 33 36  0  0  0  0  0  0  0  0999 V2000
   -2.5807    1.4557   -0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9831    0.8318   -0.0078 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8601    1.4557   -0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4998    0.8318   -0.0078 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0022    0.8076   -0.0078 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1395    1.4557   -0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4192    1.4557   -0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5151    0.7896   -0.0078 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3622    1.4317   -0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0828    1.4317   -0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9921    0.7492   -0.0078 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8754    1.4136   -0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5960    1.4136   -0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7700   -0.1703   -0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7700   -1.0273   -0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0278   -1.4557   -0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2857   -1.0273   -0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2857   -0.1703   -0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0278    0.2583   -0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4706   -1.2922   -0.0078 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9669   -0.5987   -0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4706    0.0945   -0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0422    0.8366   -0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8491    0.7492   -0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7542   -0.0385    0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7700   -0.8955    0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0356   -1.3375   -0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2859   -0.9227   -0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2702   -0.0657    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0043    0.3763    0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4757   -1.2023   -0.0109 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9594   -0.5183   -0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4502    0.1841   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  6  1  0
  6  7  1  0
  7  5  1  0
  5  9  1  0
  9 10  1  0
 10  8  1  0
  8 12  1  0
 12 13  1  0
 13 11  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 17 20  1  0
 20 21  1  0
 21 22  2  0
 22 18  1  0
 22 23  1  0
 23  2  2  0
 11 24  2  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
 28 31  1  0
 31 32  1  0
 32 33  2  0
 33 29  1  0
 24 33  1  0
M  END
>  <MOL_ID>
molbank-2012-M768-s001

>  <DOI>
10.3390/M768

$$$$

File : molbank-2012-M768-s001-mod.mol

 33 36  0  0  0  0  0  0  0  0999 V2000
   -0.0178    1.4608    0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4176    1.9904   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3977    3.4592    0.0073 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0643    6.0780   -0.0041 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7618    4.0043   -0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7002    5.5330    0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4599    9.5453    0.0012 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0444    7.5469    0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4798    8.0765   -0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1228   12.1627   -0.0102 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8240   10.0904   -0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7624   11.6191   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0670   -3.4056   -2.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9646   -4.7645   -1.9947 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4289   -5.2034   -0.8065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0161   -4.2846    0.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0848   -2.9171   -0.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6355   -2.4877   -1.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7336   -4.5405    1.7330 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8884   -2.8737    2.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4343   -2.1326    1.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4542   -0.6647    1.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5393   12.8498   -1.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7131   12.4570    2.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9239   13.0761    1.9109 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1021   13.7536    0.7273 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0658   13.8235   -0.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8464   13.2026    0.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6832   12.5146    1.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9982   14.6035   -1.7824 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.3943   14.1105   -2.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9026   13.3945   -1.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  6  1  0
  6  7  1  0
  7  5  1  0
  5  9  1  0
  9 10  1  0
 10  8  1  0
  8 12  1  0
 12 13  1  0
 13 11  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 17 20  1  0
 20 21  1  0
 21 22  2  0
 22 18  1  0
 22 23  1  0
 23  2  2  0
 11 24  2  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
 28 31  1  0
 31 32  1  0
 32 33  2  0
 33 29  1  0
 24 33  1  0
M  END
>  <MOL_ID>
molbank-2012-M768-s001-mod

>  <DOI>
10.3390/M768

$$$$

File : molbank-2012-M767-s001.mol

 18 20  0  0  0  0  0  0  0  0999 V2000
   -1.7617    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7617   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0473   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3328   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3328    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0473    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4518   -0.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9367   -0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4518    0.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7068    1.2458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7068   -1.6583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0473    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7617    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3328    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6348   -0.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3492    0.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0473   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7617   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  9 10  2  0
  7 11  2  0
  6 12  1  0
 12 13  1  0
 12 14  1  0
  3 15  1  0
 15 16  1  0
 16  6  1  0
  3 17  1  0
  8 18  1  0
M  END
>  <MOL_ID>
molbank-2012-M767-s001

>  <DOI>
10.3390/M767

$$$$

File : molbank-2012-M767-s001-mod.mol

 18 20  0  0  0  0  0  0  0  0999 V2000
   -0.0288    1.3404   -0.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0214    0.0085   -0.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3701   -0.5972   -0.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2080   -0.0664   -1.2217 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2008    1.4757   -1.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3557    1.9581   -0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6618   -0.4185   -0.9931 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3715    0.7084   -0.8561 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6510    1.8327   -0.9518 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0907    2.9586   -0.8583 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1124   -1.5427   -0.9417 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2667    3.4854    0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6121    3.9697   -1.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4259    3.9366    1.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9958   -0.1027    1.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9866    1.4278    1.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2986   -2.1251   -0.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7690    0.7109   -0.6281 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  9 10  2  0
  7 11  2  0
  6 12  1  0
 12 13  1  0
 12 14  1  0
  3 15  1  0
 15 16  1  0
 16  6  1  0
  3 17  1  0
  8 18  1  0
M  END
>  <MOL_ID>
molbank-2012-M767-s001-mod

>  <DOI>
10.3390/M767

$$$$

File : molbank-2012-M766-s001.mol

 22 24  0  0  0  0  0  0  0  0999 V2000
   -3.1903    0.4957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1903   -0.1331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6458   -0.4475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1012   -0.1331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1012    0.4957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6458    0.8101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5032   -0.3274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1336    0.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5032    0.6900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1478    0.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6218    0.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6218   -0.4815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3262   -0.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8914    0.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4355   -0.3111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9634    0.0906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8008    0.7596    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1017    0.7698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5508   -0.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0433    0.4840    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1903   -0.2019    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6284   -0.8101    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
 10 11  1  0
 11 12  2  0
 10 13  1  0
 13 14  1  0
  8 11  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 16 19  1  0
 14 15  1  0
 14 18  2  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
M  END
>  <MOL_ID>
molbank-2012-M766-s001

>  <DOI>
10.3390/M766

$$$$

File : molbank-2012-M766-s001-mod.mol

 22 24  0  0  0  0  0  0  0  0999 V2000
   -0.0168    1.3854    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1978   -0.6880   -0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3949    0.0176   -0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3769    1.4279   -0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1456    2.0989    0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7200   -0.3493   -0.0349 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4575    0.8078   -0.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6538    1.8436   -0.0232 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6204    2.2143   -0.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9280    0.8758   -0.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5821   -0.1451   -0.0607 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1359    2.0045   -0.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8283    3.3430   -0.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1835    4.0545   -1.1480 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7683    5.1743   -0.6903 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7546    5.1179    0.6111 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1873    4.0253    0.9852 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3358    6.2906   -1.5287 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1398    7.4976   -0.4575 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.5420    5.6181   -2.6879 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0046    7.0915   -2.4437 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
 10 11  1  0
 11 12  2  0
 10 13  1  0
 13 14  1  0
  8 11  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 16 19  1  0
 14 15  1  0
 14 18  2  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
M  END
>  <MOL_ID>
molbank-2012-M766-s001-mod

>  <DOI>
10.3390/M766

$$$$

File : molbank-2012-M765-s001.mol

 35 38  0  0  0  0  0  0  0  0999 V2000
   -2.8580    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146    1.0313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.6812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.0313    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    0.6188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -2.6812    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723   -2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723   -3.0938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  8  9  1  0
  9 10  2  0
 11 16  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 10 11  1  0
 17 22  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
  7 23  1  0
  8 23  1  0
 17 23  1  0
  8 24  2  0
  5 24  1  0
  7 25  2  0
 20 27  1  0
 26 27  1  0
 19 28  1  0
 28 29  1  0
 28 30  2  0
 28 31  2  0
 14 32  1  0
 32 33  2  0
 32 34  2  0
 32 35  1  0
M  END
>  <MOL_ID>
molbank-2012-M765-s001

>  <DOI>
10.3390/M765

$$$$

File : molbank-2012-M765-s001-mod.mol

 35 38  0  0  0  0  0  0  0  0999 V2000
   -0.0099    1.3814    0.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1807    2.0749    0.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3896    1.4017    0.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4286    0.0405   -0.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2371   -0.6925   -0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0055   -0.0081    0.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2329   -0.7995    0.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1202   -2.7260   -0.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1991   -4.1836   -0.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3883   -4.7787   -0.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4675   -6.2440   -0.5725 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3104   -7.0213   -0.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3919   -8.3929   -0.5807 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6150   -9.0003   -0.8056 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7648   -8.2377   -0.9146 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6995   -6.8651   -0.7997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2671   -2.9443    0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7742   -3.4248    1.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9105   -4.2094    1.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5453   -4.5176    0.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0390   -4.0377   -1.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9032   -3.2532   -1.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1175   -2.1434   -0.0020 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2364   -2.0347   -0.1281 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3221   -0.2660    0.2135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2657   -5.5682   -1.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6637   -5.2905    0.0169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5539   -4.8198    2.7291 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0381   -4.1194    2.9499 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7898   -6.2079    2.5372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125   -4.3088    3.7538 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7088  -10.7535   -0.9533 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0435  -11.1131   -0.6237 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5737  -11.2747   -0.2757 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5072  -11.1220   -2.5551 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  8  9  1  0
  9 10  2  0
 11 16  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 10 11  1  0
 17 22  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
  7 23  1  0
  8 23  1  0
 17 23  1  0
  8 24  2  0
  5 24  1  0
  7 25  2  0
 20 27  1  0
 26 27  1  0
 19 28  1  0
 28 29  1  0
 28 30  2  0
 28 31  2  0
 14 32  1  0
 32 33  2  0
 32 34  2  0
 32 35  1  0
M  END
>  <MOL_ID>
molbank-2012-M765-s001-mod

>  <DOI>
10.3390/M765

$$$$

File : molbank-2012-M764-s001.mol

 45 50  0  0  0  0  0  0  0  0  1 V2000
    7.5388   -9.7450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4194  -12.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8900  -11.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9046  -13.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8459  -11.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8664  -13.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3371  -12.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4762  -12.0154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2385  -10.6580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3644  -11.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5263  -10.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5152   -9.6310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6775   -9.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6661   -8.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8504   -9.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8342   -7.7319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0185   -9.1843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0074   -8.2226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1693   -7.7519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4931   -7.7081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2039   -9.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3658   -9.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2150  -10.6863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3882  -11.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5501  -10.7063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0306   -9.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8684   -9.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0163   -8.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6921   -9.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8400   -7.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6778   -8.2632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8287   -6.8313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6557   -6.3403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9906   -6.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6444   -5.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9795   -5.3989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8063   -4.9082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5302   -9.6898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5046   -7.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3427   -8.2432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4934   -6.8107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7231  -11.1974    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.7952   -3.9465    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.5423  -10.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6530   -8.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  2  0  0  0  0
  5  3  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  7  6  2  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 13  2  0  0  0  0
 16 14  2  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 18 17  2  0  0  0  0
 12 13  1  0  0  0  0
 18 19  1  0  0  0  0
 14 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 21  2  0  0  0  0
  1 22  2  0  0  0  0
 24 23  1  0  0  0  0
 25  1  1  0  0  0  0
 25 24  2  0  0  0  0
 27 26  1  0  0  0  0
 28 26  2  0  0  0  0
 29 27  2  0  0  0  0
 30 28  1  0  0  0  0
 31 29  1  0  0  0  0
 31 30  2  0  0  0  0
 21 26  1  0  0  0  0
 33 32  1  0  0  0  0
 34 32  2  0  0  0  0
 35 33  2  0  0  0  0
 36 34  1  0  0  0  0
 37 35  1  0  0  0  0
 37 36  2  0  0  0  0
 30 32  1  0  0  0  0
 29 38  1  0  0  0  0
 31 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 25 42  1  0  0  0  0
 37 43  1  0  0  0  0
 19 40  2  0  0  0  0
 38 44  1  0  0  0  0
 20 45  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2012-M764-s001

>  <DOI>
10.3390/M764

$$$$

File : molbank-2012-M764-s001-mod.mol

 45 50  0  0  0  0  0  0  0  0  1 V2000
    1.2718    1.3451    1.3652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2936  -12.0584   -1.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4906  -13.2020   -1.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6711  -12.2047   -1.4614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0708  -14.4624   -1.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2249  -13.4534   -1.4917 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4325  -14.5827   -1.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4670  -10.9832   -1.2122 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1985  -12.7421   -0.9723 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2419  -11.3839   -1.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0458  -10.4754   -0.9123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8672  -11.2620   -0.7275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6928  -10.5922   -0.5982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5049  -11.3002   -0.4151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6775   -9.2050   -0.6545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3091  -10.6222   -0.2892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4887   -8.5199   -0.5298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2924   -9.2230   -0.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0232   -8.4953   -0.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5249  -12.6589   -0.3603 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2610   -0.6841    0.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2735   -0.0334    1.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2468    0.0625   -1.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2447    1.4406   -1.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2577    2.0831    0.1923 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2633   -2.1656    0.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2780   -2.9074    1.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2449   -2.8109   -1.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2749   -4.2896    1.1579 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2412   -4.1976   -1.2716 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2565   -4.9491   -0.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2211   -4.8852   -2.5839 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2071   -4.6117   -3.5015 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2194   -5.8037   -2.9077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1959   -5.2501   -4.7241 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1997   -6.4370   -4.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1898   -6.1623   -5.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2902   -5.0073    2.3094 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2536   -6.4207   -0.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0094   -7.1449   -0.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3039   -7.0348   -0.0673 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2561    3.4330    0.2460 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1741   -6.7858   -6.2396 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3090   -4.2698    3.5332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2718  -13.3191   -0.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  2  0  0  0  0
  5  3  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  7  6  2  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 13  2  0  0  0  0
 16 14  2  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 18 17  2  0  0  0  0
 12 13  1  0  0  0  0
 18 19  1  0  0  0  0
 14 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 21  2  0  0  0  0
  1 22  2  0  0  0  0
 24 23  1  0  0  0  0
 25  1  1  0  0  0  0
 25 24  2  0  0  0  0
 27 26  1  0  0  0  0
 28 26  2  0  0  0  0
 29 27  2  0  0  0  0
 30 28  1  0  0  0  0
 31 29  1  0  0  0  0
 31 30  2  0  0  0  0
 21 26  1  0  0  0  0
 33 32  1  0  0  0  0
 34 32  2  0  0  0  0
 35 33  2  0  0  0  0
 36 34  1  0  0  0  0
 37 35  1  0  0  0  0
 37 36  2  0  0  0  0
 30 32  1  0  0  0  0
 29 38  1  0  0  0  0
 31 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 25 42  1  0  0  0  0
 37 43  1  0  0  0  0
 19 40  2  0  0  0  0
 38 44  1  0  0  0  0
 20 45  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2012-M764-s001-mod

>  <DOI>
10.3390/M764

$$$$

File : molbank-2012-M763-s001.mol

 12 12  0  0  0  0  0  0  0  0999 V2000
   -1.2591    0.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4521    0.5664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3658   -0.2541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1195   -0.5896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6716    0.0234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3486   -0.6666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7776   -0.6666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7776   -1.4916    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0631   -0.2541    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4920   -0.2541    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5946    1.4916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4920   -0.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  1  5  1  0
  3  6  2  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
  6  9  1  0
  1 11  2  0
  5 12  1  0
M  END
>  <MOL_ID>
molbank-2012-M763-s001

>  <DOI>
10.3390/M763

$$$$

File : molbank-2012-M763-s001-mod.mol

 12 12  0  0  0  0  0  0  0  0999 V2000
   -0.0165    1.3653    0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3073   -0.4726   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1918    0.7564   -0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2522    1.8880    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6909   -1.7077   -0.0226 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1397   -4.0237   -0.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0223   -5.2810   -0.0242 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7400   -2.7366   -0.0188 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4542   -4.3210   -0.0426 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1043    2.0831    0.0188 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6054    3.3097    0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  1  5  1  0
  3  6  2  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
  6  9  1  0
  1 11  2  0
  5 12  1  0
M  END
>  <MOL_ID>
molbank-2012-M763-s001-mod

>  <DOI>
10.3390/M763

$$$$

File : molbank-2012-M762-s001.mol

 42 44  0  0  0  0  0  0  0  0  1 V2000
    1.3269   -3.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7868  -14.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4239  -12.5624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5449  -14.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4239  -15.6075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9077  -12.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1497  -12.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2706  -11.0398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5125  -11.0398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6335   -9.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8754   -9.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9963   -7.9947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5976  -20.1786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.3228  -14.0962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.4435  -15.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3228  -17.1315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   42.6300  -14.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.5093  -15.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.8725  -14.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.6300  -17.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.9931  -15.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.8725  -17.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5976  -17.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7183  -18.6556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7183  -15.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9597  -18.6556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9597  -15.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0814  -17.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.2345  -15.6075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.3552  -17.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6988  -15.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8194  -14.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8194  -17.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0608  -14.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0608  -17.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1815  -15.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2383   -7.9947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3592   -6.4722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6011   -6.4722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7221   -4.9496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9640   -4.9496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0849   -3.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0
  3  4  2  0  0  0  0
  2  4  1  0  0  0  0
  6  2  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 18 17  1  0  0  0  0
 19 17  2  0  0  0  0
 20 18  2  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 22 21  2  0  0  0  0
 24 23  1  0  0  0  0
 25 23  2  0  0  0  0
 26 24  2  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
 28 27  2  0  0  0  0
 29 30  2  0  0  0  0
 23 30  1  0  0  0  0
 21 29  1  0  0  0  0
 16 28  1  0  0  0  0
 15 16  1  0  0  0  0
 14 15  2  0  0  0  0
 32 31  1  0  0  0  0
 33 31  2  0  0  0  0
 34 32  2  0  0  0  0
 35 33  1  0  0  0  0
 36 34  1  0  0  0  0
 36 35  2  0  0  0  0
 15 31  1  0  0  0  0
 13 24  1  0  0  0  0
  5 36  1  0  0  0  0
 37 12  1  0  0  0  0
 38 37  1  0  0  0  0
 39 38  1  0  0  0  0
 40 39  1  0  0  0  0
 41 40  1  0  0  0  0
 42 41  1  0  0  0  0
  1 42  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2012-M762-s001

>  <DOI>
10.3390/M762

$$$$

File : molbank-2012-M762-s001-mod.mol

 42 44  0  0  0  0  0  0  0  0  1 V2000
   -0.2656    1.6813   -1.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9070  -12.8790   -0.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8094  -14.9596   -0.1935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8656  -14.3854   -0.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0029  -15.0896    0.0471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4877  -12.3283   -0.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5296  -10.7990   -0.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1103  -10.2483   -0.3473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1523   -8.7189   -0.3319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7330   -8.1682   -0.4843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7750   -6.6389   -0.4689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3557   -6.0882   -0.6212 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7855  -25.4006   -0.1047 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1579  -21.3197    0.4408 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6102  -20.6552   -0.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0137  -21.2565   -1.6072 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8336  -30.9948    0.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7370  -31.6681   -0.9993 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8533  -29.6158    0.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6595  -30.9644   -2.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7755  -28.8990   -0.9670 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6782  -29.5852   -2.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9704  -25.3893   -1.6648 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8994  -24.7061   -0.8626 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0610  -24.6643   -2.4431 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9080  -23.3227   -0.8484 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0810  -23.2883   -2.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0016  -22.6142   -1.6243 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7950  -27.5307   -0.9510 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9495  -26.8577   -1.6819 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7174  -19.1907   -0.3327 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2995  -18.5651    0.8454 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2325  -18.4238   -1.3817 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3962  -17.1969    0.9677 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3261  -17.0562   -1.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9089  -16.4382   -0.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3976   -4.5588   -0.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9783   -4.0081   -0.7582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0203   -2.4788   -0.7428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6010   -1.9281   -0.8951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6430   -0.3987   -0.8797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2237    0.1520   -1.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0
  3  4  2  0  0  0  0
  2  4  1  0  0  0  0
  6  2  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 18 17  1  0  0  0  0
 19 17  2  0  0  0  0
 20 18  2  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 22 21  2  0  0  0  0
 24 23  1  0  0  0  0
 25 23  2  0  0  0  0
 26 24  2  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
 28 27  2  0  0  0  0
 29 30  2  0  0  0  0
 23 30  1  0  0  0  0
 21 29  1  0  0  0  0
 16 28  1  0  0  0  0
 15 16  1  0  0  0  0
 14 15  2  0  0  0  0
 32 31  1  0  0  0  0
 33 31  2  0  0  0  0
 34 32  2  0  0  0  0
 35 33  1  0  0  0  0
 36 34  1  0  0  0  0
 36 35  2  0  0  0  0
 15 31  1  0  0  0  0
 13 24  1  0  0  0  0
  5 36  1  0  0  0  0
 37 12  1  0  0  0  0
 38 37  1  0  0  0  0
 39 38  1  0  0  0  0
 40 39  1  0  0  0  0
 41 40  1  0  0  0  0
 42 41  1  0  0  0  0
  1 42  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2012-M762-s001-mod

>  <DOI>
10.3390/M762

$$$$

File : molbank-2012-M761-s001.mol

 85 95  0  0  0  0  0  0  0  0999 V2000
    1.9473   -1.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4214   -0.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6694   -1.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1476   -1.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3783   -1.8368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1304   -1.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4738   -2.2477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2087   -0.1423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2748    1.8064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8623    1.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0642    1.3011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2710    1.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6834    1.8064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4816    1.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4356    1.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6951    2.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2325    1.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8158    2.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6023    2.9652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8054    3.1788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2221    2.5954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4233   -2.7169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7924   -3.9935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4189   -2.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4714   -4.2713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3125   -6.7340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1012   -7.8265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9512   -6.4562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4764   -3.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5943    2.9300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8654    4.1534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2537    2.8913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4070    4.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4412    6.5644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3221    7.8265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8312    6.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5830    3.7521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2360    1.6853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0579    0.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0139   -2.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5221   -3.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0736   -3.6588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8828   -1.3853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6093    0.5803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5548    0.9274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5626   -0.4332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9753   -0.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2860   -2.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5620   -3.6549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5272   -2.1622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2165    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9405    1.2387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2173    0.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7798    1.1658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9520    1.9743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0103    4.2022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4699    4.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8719    2.3685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8139    0.1405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3539   -0.0566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1325    1.9084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8800   -1.4298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9924   -0.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5324   -2.4674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9722   -2.0960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8719    0.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3318    2.1285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8921    1.7571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1796   -0.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3281   -0.8871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5214   -0.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8676   -2.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3318   -2.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4499    0.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1037    2.2233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6395    2.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7005   -0.1541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0994    0.4532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8619   -0.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0470   -1.8934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1487   -4.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0650   -5.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1204   -4.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2219   -2.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8278    0.0720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1
  2  3  1  1
  4  3  1  1
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  1  0
  4  8  1  0
  9 10  1  1
 10 11  1  1
 12 11  1  1
 12 13  1  0
 13 14  1  0
 14  9  1  0
 12 15  1  0
 14 16  1  0
 12  8  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 15  1  0
  7 22  1  0
 22 29  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 23 28  1  0
 23 29  1  0
 16 30  1  0
 30 37  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 31 36  1  0
 31 37  1  0
  9 38  1  0
 38 45  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 39 44  1  0
 39 45  1  0
  3 46  1  0
 46 53  1  0
 47 48  2  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  2  0
 47 52  1  0
 47 53  1  0
 10 54  1  0
 54 61  1  0
 55 56  2  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  2  0
 55 60  1  0
 55 61  1  0
  1 62  1  0
 62 69  1  0
 63 64  2  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  2  0
 63 68  1  0
 63 69  1  0
  2 70  1  0
 70 77  1  0
 71 72  2  0
 72 73  1  0
 73 74  2  0
 74 75  1  0
 75 76  2  0
 71 76  1  0
 71 77  1  0
 11 78  1  0
 78 85  1  0
 79 80  2  0
 80 81  1  0
 81 82  2  0
 82 83  1  0
 83 84  2  0
 79 84  1  0
 79 85  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  8  22  23  24  25  26  27  28  29
M  SBL   1  1  24
M  SMT   1 OBn
M  SBV   1 24   -7.5507    8.1769
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  8  30  31  32  33  34  35  36  37
M  SBL   2  1  33
M  SMT   2 OBn
M  SBV   2 33   -9.3994    9.1819
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  8  38  39  40  41  42  43  44  45
M  SBL   3  1  42
M  SMT   3 OBn
M  SBV   3 42   -9.4613    8.5250
M  STY  1   4 SUP
M  SLB  1   4   4
M  SAL   4  8  46  47  48  49  50  51  52  53
M  SBL   4  1  51
M  SMT   4 OBn
M  SBV   4 51   -8.6070    9.4880
M  STY  1   5 SUP
M  SLB  1   5   5
M  SAL   5  8  54  55  56  57  58  59  60  61
M  SBL   5  1  60
M  SMT   5 OBn
M  SBV   5 60   -9.4177    8.7200
M  STY  1   6 SUP
M  SLB  1   6   6
M  SAL   6  8  62  63  64  65  66  67  68  69
M  SBL   6  1  69
M  SMT   6 OBn
M  SBV   6 69   -7.5676    8.7877
M  STY  1   7 SUP
M  SLB  1   7   7
M  SAL   7  8  70  71  72  73  74  75  76  77
M  SBL   7  1  78
M  SMT   7 OBn
M  SBV   7 78   -7.5935    8.6948
M  STY  1   8 SUP
M  SLB  1   8   8
M  SAL   8  8  78  79  80  81  82  83  84  85
M  SBL   8  1  87
M  SMT   8 OBn
M  SBV   8 87   -8.5354    7.7983
M  END
>  <MOL_ID>
molbank-2012-M761-s001

>  <DOI>
10.3390/M761

$$$$

File : molbank-2012-M761-s001-mod.mol

 85 95  0  0  0  0  0  0  0  0999 V2000
    1.3049    0.2404   -8.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7015    1.1791   -7.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7737   -5.7251 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7429    0.8081   -5.7239 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2385   -0.0628   -6.7428 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8318    0.2954   -8.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4413   -0.6848   -9.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2283    0.3769   -4.4509 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7729   -1.9274   -4.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3491   -1.3447   -5.4207 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4587    0.1821   -5.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5982    0.7045   -4.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0247    0.1000   -2.9871 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9002   -1.3234   -2.9655 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7471    2.2008   -4.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4390   -1.7115   -3.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6544    3.0200   -4.3229 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7910    4.3925   -4.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0203    4.9457   -3.9247 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1128    4.1264   -3.7102 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9752    2.7538   -3.7980 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9760   -0.3710  -10.3836 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9602   -0.7971  -12.7431 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6774    0.1553  -13.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2361    0.5806  -14.6818 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0779    0.0531  -15.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3612   -0.8999  -14.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8017   -1.3242  -13.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4445   -1.2652  -11.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3007   -3.1301   -3.0997 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9225   -5.0917   -3.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6775   -5.5573   -1.8608 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6113   -6.9171   -1.6213 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7895   -7.8114   -2.6603 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0336   -7.3458   -3.9388 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1013   -5.9860   -4.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9886   -3.6092   -3.4013 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6057   -3.3464   -4.0870 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2607   -5.5312   -3.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9075   -6.2890   -4.3059 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6678   -7.6478   -4.3902 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7817   -8.2489   -3.5158 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1356   -7.4912   -2.5570 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3742   -6.1321   -2.4737 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5266   -4.0509   -3.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7135    1.6873   -4.7461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0361    2.1430   -2.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3571    2.5495   -2.4932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7676    3.5185   -1.5969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8571    4.0807   -0.7217 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4637    3.6735   -0.7426 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8745    2.7055   -1.6398 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4101    1.0821   -3.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2064   -1.8471   -6.4476 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7216   -3.4965   -8.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7751   -4.3291   -7.7818 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6662   -4.7339   -8.7581 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5034   -4.3063  -10.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4494   -3.4743  -10.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5592   -3.0685   -9.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7466   -3.0602   -7.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8591   -1.0956   -7.9185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1649   -3.1187   -8.6979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4999   -3.2493   -8.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0068   -4.4867   -8.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1789   -5.5935   -7.9976 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1559   -5.4631   -8.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6632   -4.2255   -8.6816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3864   -1.7709   -9.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0944    2.5243   -7.3908 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5608    4.8545   -7.5762 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6048    5.2521   -8.8994 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0690    6.5122   -9.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4889    7.3748   -8.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4441    6.9774   -6.9089 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9812    5.7169   -6.5810 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0489    3.4830   -7.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8215    0.5553   -5.1492 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9838    1.1311   -6.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9466    0.1544   -5.8375 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2459    0.5117   -5.5290 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5824    1.8456   -5.3937 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6197    2.8223   -5.5675 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3201    2.4650   -5.8746 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5687    0.7419   -6.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  4  3  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  1  0
  4  8  1  0
  9 10  1  0
 10 11  1  0
 12 11  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 12 15  1  0
 14 16  1  0
 12  8  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 15  1  0
  7 22  1  0
 22 29  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 23 28  1  0
 23 29  1  0
 16 30  1  0
 30 37  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 31 36  1  0
 31 37  1  0
  9 38  1  0
 38 45  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 39 44  1  0
 39 45  1  0
  3 46  1  0
 46 53  1  0
 47 48  2  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  2  0
 47 52  1  0
 47 53  1  0
 10 54  1  0
 54 61  1  0
 55 56  2  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  2  0
 55 60  1  0
 55 61  1  0
  1 62  1  0
 62 69  1  0
 63 64  2  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  2  0
 63 68  1  0
 63 69  1  0
  2 70  1  0
 70 77  1  0
 71 72  2  0
 72 73  1  0
 73 74  2  0
 74 75  1  0
 75 76  2  0
 71 76  1  0
 71 77  1  0
 11 78  1  0
 78 85  1  0
 79 80  2  0
 80 81  1  0
 81 82  2  0
 82 83  1  0
 83 84  2  0
 79 84  1  0
 79 85  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  8  22  23  24  25  26  27  28  29
M  SBL   1  1  24
M  SMT   1 OBn
M  SBV   1 24   -7.5507    8.1769
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  8  30  31  32  33  34  35  36  37
M  SBL   2  1  33
M  SMT   2 OBn
M  SBV   2 33   -9.3994    9.1819
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  8  38  39  40  41  42  43  44  45
M  SBL   3  1  42
M  SMT   3 OBn
M  SBV   3 42   -9.4613    8.5250
M  STY  1   4 SUP
M  SLB  1   4   4
M  SAL   4  8  46  47  48  49  50  51  52  53
M  SBL   4  1  51
M  SMT   4 OBn
M  SBV   4 51   -8.6070    9.4880
M  STY  1   5 SUP
M  SLB  1   5   5
M  SAL   5  8  54  55  56  57  58  59  60  61
M  SBL   5  1  60
M  SMT   5 OBn
M  SBV   5 60   -9.4177    8.7200
M  STY  1   6 SUP
M  SLB  1   6   6
M  SAL   6  8  62  63  64  65  66  67  68  69
M  SBL   6  1  69
M  SMT   6 OBn
M  SBV   6 69   -7.5676    8.7877
M  STY  1   7 SUP
M  SLB  1   7   7
M  SAL   7  8  70  71  72  73  74  75  76  77
M  SBL   7  1  78
M  SMT   7 OBn
M  SBV   7 78   -7.5935    8.6948
M  STY  1   8 SUP
M  SLB  1   8   8
M  SAL   8  8  78  79  80  81  82  83  84  85
M  SBL   8  1  87
M  SMT   8 OBn
M  SBV   8 87   -8.5354    7.7983
M  END
>  <MOL_ID>
molbank-2012-M761-s001-mod

>  <DOI>
10.3390/M761

$$$$

File : molbank-2012-M760-s001.mol

 59 62  0  0  0  0  0  0  0  0999 V2000
   -1.4289   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.6188    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.4438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.4438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.9323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2715    1.6995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2715    1.6995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.9323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5864   -0.7755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5864   -2.1120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2715   -2.1120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2715   -2.1120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5864   -2.1120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5864   -0.7755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9404   -3.0938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.6053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9174   -3.0938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9174   -3.0938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.6053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9404   -3.0938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9860    2.9370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.6053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3009    2.9370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3009    1.6005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3009    1.6005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3009    2.9370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.6053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9860    2.9370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  7 12  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  6 13  1  0
  7 13  1  0
  4 14  1  0
  9 15  1  0
 12 16  1  0
  1 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  2  0
 18 21  2  0
 22 27  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 18 22  1  0
 28 33  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 19 28  1  0
 23 34  1  0
 33 35  1  0
 34 36  1  0
 34 37  1  0
 35 38  1  0
 35 39  1  0
  2 40  1  0
  3 41  1  0
  5 42  1  0
  8 43  1  0
 10 44  1  0
 11 45  1  0
 14 46  1  0
 14 47  1  0
 14 48  1  0
 15 49  1  0
 15 50  1  0
 15 51  1  0
 24 52  1  0
 25 53  1  0
 26 54  1  0
 27 55  1  0
 29 56  1  0
 30 57  1  0
 31 58  1  0
 32 59  1  0
M  END
>  <MOL_ID>
molbank-2012-M760-s001

>  <DOI>
10.3390/M760

$$$$

File : molbank-2012-M760-s001-mod.mol

 59 62  0  0  0  0  0  0  0  0999 V2000
   -0.4585   -0.3325    0.6071 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8686    0.0555    0.6854 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8730   -0.8906    0.5905 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5569   -2.2254    0.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2353   -2.6218    0.3382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7784   -1.6784    0.4325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3487   -3.9323    0.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6152   -4.7412    1.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5291   -6.1154    1.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1778   -6.6878   -0.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9106   -5.8886   -1.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9944   -4.5106   -1.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4645   -2.1802    0.3326 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6565   -3.2508    0.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8184   -6.9923    2.3546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7325   -3.7237   -2.1093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4472    0.5959    0.7059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9995    0.7744    1.9221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7803   -3.3753   -2.8817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9082   -3.6859   -2.5519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5408    0.1974    2.8885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1591    1.6686    2.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6424    1.9791    3.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7336    2.8285    3.4971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3375    3.3623    2.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8629    3.0578    1.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7820    2.2181    0.9560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5589   -2.6183   -4.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2597   -2.3887   -4.5874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0598   -1.6848   -5.7544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1407   -1.2017   -6.4751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4293   -1.4198   -6.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6517   -2.1275   -4.8581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0335    1.4399    4.4868 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9475   -2.3486   -4.4112 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1612    1.0223    4.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4805    1.4809    5.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1023   -2.6494   -3.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6980   -2.2023   -5.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1193    1.0973    0.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9073   -0.5858    0.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0086   -3.6651    0.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8895   -4.2968    2.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1115   -7.7622   -0.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6365   -6.3393   -2.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8989   -3.6249    1.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3246   -4.0774   -0.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5412   -2.7917   -0.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8791   -7.2426    2.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2303   -7.9074    2.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5549   -6.4613    3.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1096    3.0708    4.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1858    4.0214    2.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3434    3.4809    0.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4163    1.9847   -0.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4137   -2.7624   -4.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0553   -1.5080   -6.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9731   -0.6507   -7.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2660   -1.0397   -6.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  7 12  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  6 13  1  0
  7 13  1  0
  4 14  1  0
  9 15  1  0
 12 16  1  0
  1 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  2  0
 18 21  2  0
 22 27  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 18 22  1  0
 28 33  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 19 28  1  0
 23 34  1  0
 33 35  1  0
 34 36  1  0
 34 37  1  0
 35 38  1  0
 35 39  1  0
  2 40  1  0
  3 41  1  0
  5 42  1  0
  8 43  1  0
 10 44  1  0
 11 45  1  0
 14 46  1  0
 14 47  1  0
 14 48  1  0
 15 49  1  0
 15 50  1  0
 15 51  1  0
 24 52  1  0
 25 53  1  0
 26 54  1  0
 27 55  1  0
 29 56  1  0
 30 57  1  0
 31 58  1  0
 32 59  1  0
M  END
>  <MOL_ID>
molbank-2012-M760-s001-mod

>  <DOI>
10.3390/M760

$$$$

File : molbank-2012-M759-s001.mol

 43 45  0  0  0  0  0  0  0  0  1 V2000
    1.3269   -3.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7868  -14.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4239  -12.5624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5449  -14.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4239  -15.6075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9077  -12.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1497  -12.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2706  -11.0398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5125  -11.0398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6335   -9.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8754   -9.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9963   -7.9947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5976  -20.1786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   45.2669  -15.6075    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   30.3228  -14.0962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.4435  -15.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3228  -17.1315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   42.6300  -14.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.5093  -15.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.8725  -14.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.6300  -17.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.9931  -15.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.8725  -17.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5976  -17.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7183  -18.6556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7183  -15.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9597  -18.6556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9597  -15.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0814  -17.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.2345  -15.6075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.3552  -17.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6988  -15.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8194  -14.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8194  -17.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0608  -14.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0608  -17.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1815  -15.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2383   -7.9947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3592   -6.4722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6011   -6.4722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7221   -4.9496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9640   -4.9496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0849   -3.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0
  3  4  2  0  0  0  0
  2  4  1  0  0  0  0
  6  2  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 19 18  1  0  0  0  0
 20 18  2  0  0  0  0
 21 19  2  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 23 22  2  0  0  0  0
 25 24  1  0  0  0  0
 26 24  2  0  0  0  0
 27 25  2  0  0  0  0
 28 26  1  0  0  0  0
 29 27  1  0  0  0  0
 29 28  2  0  0  0  0
 30 31  2  0  0  0  0
 24 31  1  0  0  0  0
 22 30  1  0  0  0  0
 17 29  1  0  0  0  0
 16 17  1  0  0  0  0
 15 16  2  0  0  0  0
 33 32  1  0  0  0  0
 34 32  2  0  0  0  0
 35 33  2  0  0  0  0
 36 34  1  0  0  0  0
 37 35  1  0  0  0  0
 37 36  2  0  0  0  0
 16 32  1  0  0  0  0
 14 19  1  0  0  0  0
 13 25  1  0  0  0  0
  5 37  1  0  0  0  0
 38 12  1  0  0  0  0
 39 38  1  0  0  0  0
 40 39  1  0  0  0  0
 41 40  1  0  0  0  0
 42 41  1  0  0  0  0
 43 42  1  0  0  0  0
  1 43  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2012-M759-s001

>  <DOI>
10.3390/M759

$$$$

File : molbank-2012-M759-s001-mod.mol

 43 45  0  0  0  0  0  0  0  0  1 V2000
   -0.2656    1.6813   -1.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9070  -12.8790   -0.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8094  -14.9596   -0.1935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8656  -14.3854   -0.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0029  -15.0896    0.0471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4877  -12.3283   -0.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5296  -10.7990   -0.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1103  -10.2483   -0.3473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1523   -8.7189   -0.3319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7330   -8.1682   -0.4842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7750   -6.6389   -0.4688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3557   -6.0882   -0.6212 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7864  -25.4006   -0.1057 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7129  -33.4043   -1.0222 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  -10.1580  -21.3197    0.4408 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6102  -20.6552   -0.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0137  -21.2565   -1.6072 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8354  -30.9948    0.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7377  -31.6686   -1.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8551  -29.6159    0.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6602  -30.9637   -2.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7768  -28.8991   -0.9685 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6790  -29.5847   -2.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9707  -25.3893   -1.6651 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8997  -24.7062   -0.8629 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0608  -24.6643   -2.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9080  -23.3228   -0.8484 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0807  -23.2883   -2.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0016  -22.6142   -1.6243 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7960  -27.5307   -0.9522 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9502  -26.8578   -1.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7174  -19.1907   -0.3327 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2995  -18.5651    0.8454 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2325  -18.4238   -1.3817 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3962  -17.1969    0.9677 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3261  -17.0562   -1.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9089  -16.4382   -0.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3976   -4.5588   -0.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9783   -4.0081   -0.7581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0203   -2.4788   -0.7427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6010   -1.9281   -0.8951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6429   -0.3988   -0.8797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2236    0.1519   -1.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0
  3  4  2  0  0  0  0
  2  4  1  0  0  0  0
  6  2  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 19 18  1  0  0  0  0
 20 18  2  0  0  0  0
 21 19  2  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 23 22  2  0  0  0  0
 25 24  1  0  0  0  0
 26 24  2  0  0  0  0
 27 25  2  0  0  0  0
 28 26  1  0  0  0  0
 29 27  1  0  0  0  0
 29 28  2  0  0  0  0
 30 31  2  0  0  0  0
 24 31  1  0  0  0  0
 22 30  1  0  0  0  0
 17 29  1  0  0  0  0
 16 17  1  0  0  0  0
 15 16  2  0  0  0  0
 33 32  1  0  0  0  0
 34 32  2  0  0  0  0
 35 33  2  0  0  0  0
 36 34  1  0  0  0  0
 37 35  1  0  0  0  0
 37 36  2  0  0  0  0
 16 32  1  0  0  0  0
 14 19  1  0  0  0  0
 13 25  1  0  0  0  0
  5 37  1  0  0  0  0
 38 12  1  0  0  0  0
 39 38  1  0  0  0  0
 40 39  1  0  0  0  0
 41 40  1  0  0  0  0
 42 41  1  0  0  0  0
 43 42  1  0  0  0  0
  1 43  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2012-M759-s001-mod

>  <DOI>
10.3390/M759

$$$$

File : molbank-2012-M758-s001.mol

 21 24  0  0  0  0  0  0  0  0999 V2000
   10.4878   -5.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2839   -5.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4973   -6.0267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9144   -6.6095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1183   -6.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9049   -5.6000    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    8.9886   -3.8670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2142   -4.7722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9990   -5.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7339   -4.6517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1088   -5.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3728   -5.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1187   -7.8859    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    8.6064   -7.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1182   -6.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6134   -6.3904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3288   -6.7995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3288   -7.6297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6152   -8.0434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9015   -7.6305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9015   -6.8031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  6 11  1  0  0  0  0
 10  7  2  0  0  0  0
  9  8  2  0  0  0  0
  9 12  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 15 12  1  0  0  0  0
 18 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 17  1  0  0  0  0
 16 21  1  0  0  0  0
 17 16  2  0  0  0  0
 17 18  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
M  END
>  <MOL_ID>
molbank-2012-M758-s001

>  <DOI>
10.3390/M758

$$$$

File : molbank-2012-M758-s001-mod.mol

 21 24  0  0  0  0  0  0  0  0999 V2000
   -0.0179    1.4673    0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4301    1.9705   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1354    1.3511   -1.0792 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2341   -0.0712   -0.9736 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8273   -0.6790   -1.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 N   0  0  3  0  0  0  0  0  0  0  0  0
   -2.0288    0.6881    2.5075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4430   -2.4640    3.0549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8066   -1.7991    2.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6220   -0.3479    2.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7264   -0.7241    0.9115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8946   -2.1008    1.1436 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9858   -4.9912   -0.0504 N   0  0  3  0  0  0  0  0  0  0  0  0
    0.8801   -3.8453    0.6685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3765   -3.3283    0.5289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4043   -4.2695   -0.8732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1097   -4.2472   -0.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2043   -5.2689   -0.6912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6146   -6.2989   -1.5308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8992   -6.3088   -2.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7922   -5.2990   -1.7034 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  6 11  1  0  0  0  0
 10  7  2  0  0  0  0
  9  8  2  0  0  0  0
  9 12  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 15 12  1  0  0  0  0
 18 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 17  1  0  0  0  0
 16 21  1  0  0  0  0
 17 16  2  0  0  0  0
 17 18  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
M  END
>  <MOL_ID>
molbank-2012-M758-s001-mod

>  <DOI>
10.3390/M758

$$$$

File : molbank-2012-M757-s001.mol

 23 25  0  0  0  0  0  0  0  0999 V2000
   -0.6684    0.5789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2645   -0.1202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5383   -0.1178    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9391    0.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5398    1.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2677    1.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9422   -0.8169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7499   -0.8173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5387   -1.5159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9428   -2.2151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6393   -1.8159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2435   -2.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3467   -2.9145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5801    2.1742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9043    2.9145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7123    2.8279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8756    2.0397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1764    1.6362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3356    1.3601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5033    2.1456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8092    2.5464    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2127    2.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8756    0.7564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  3  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 14  1  0
  5 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22  5  1  0
 22 14  1  0
 19 23  2  0
M  END
>  <MOL_ID>
molbank-2012-M757-s001

>  <DOI>
10.3390/M757

$$$$

File : molbank-2012-M757-s001-mod.mol

 23 25  0  0  0  0  0  0  0  0999 V2000
   -0.0187    1.5277    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8153   -0.4753    1.1313 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1884    0.0317    1.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1546    1.5574    1.2402 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4196    2.0531   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3128   -1.3539    2.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9963   -1.7354    2.9507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9465   -1.8090    1.8804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4214   -2.7532    2.8760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3716   -2.1031    4.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8621   -3.1540    2.5524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5310   -3.9974    2.8645 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6176    1.9027    0.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8804    2.4174    0.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5581    1.9512   -0.7859 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6902    1.1839   -1.4766 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5199    1.1566   -0.8188 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4990    2.0942    2.4918 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4498    2.8362    3.0987 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6367    2.8297    2.3708 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5553    2.1183    1.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3626    1.9001    2.8698 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  3  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 14  1  0
  5 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22  5  1  0
 22 14  1  0
 19 23  2  0
M  END
>  <MOL_ID>
molbank-2012-M757-s001-mod

>  <DOI>
10.3390/M757

$$$$

File : molbank-2012-M756-s001.mol

 45 49  0  0  0  0  0  0  0  0999 V2000
   -5.9930    1.8131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9930    0.9881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2786    0.5756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5641    0.9881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5641    1.8131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2786    2.2256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5764    2.3965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7075    0.5756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8496    0.5756    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1351    0.9881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4207    0.5756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4207   -0.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7062   -0.6619    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9917   -0.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9917    0.5756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7062    0.9881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7062    1.8131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9917    2.2256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4207    2.2256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1667   -0.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1667    0.5756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5477    0.9881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4166   -0.8328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -0.6192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7969   -1.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4271    0.1777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5834   -1.9995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5938   -0.9891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2349   -1.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9268   -1.0589    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7133   -0.2620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8894   -0.2189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2325    0.3791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8496    2.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8689   -2.4120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8689   -3.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9917   -1.0744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0575    0.3791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4700    1.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2950    1.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7075    1.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2950    2.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4700    2.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0575    1.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7075    3.2370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  1  7  2  0
  2  8  2  0
  4  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 11  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 14 20  1  0
 20 21  1  0
 21 15  1  0
 21 22  2  0
 20 23  1  1
 23 24  1  0
 24 25  1  0
 24 26  2  0
 25 27  2  0
 25 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 28  1  0
 31 33  1  0
  5 34  1  0
 27 35  1  0
 35 36  1  0
 14 37  1  6
 33 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 39  1  0
 42 45  1  0
M  END
>  <MOL_ID>
molbank-2012-M756-s001

>  <DOI>
10.3390/M756

$$$$

File : molbank-2012-M756-s001-mod.mol

 45 49  0  0  0  0  0  0  0  0999 V2000
   -0.4944    0.8615    0.4048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3171   -0.6243    0.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9109   -1.1346    0.3541 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9671   -0.3495    0.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8592    1.0044    0.1548 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6088    1.6301    0.2540 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5968    1.3620    0.4901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2799   -1.3562    0.5918 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5183   -1.0626    0.0807 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0717   -2.8118    0.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3168   -3.6561    0.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8749   -3.8553   -1.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9468   -5.3212   -1.3497 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.9053   -5.1459    0.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9054   -4.9654    1.2792 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7830   -4.1250    1.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1156   -3.7723    2.5368 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0954   -4.5254    2.9933 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4853   -2.8027    3.1689 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3460   -6.4460    0.8401 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4675   -5.9532    1.9658 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3243   -6.3314    3.1093 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8519   -7.6522    0.1714 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5254   -8.8134    0.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0858  -10.0072   -0.4677 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4931   -8.8813    1.0237 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7976  -11.0976   -0.4365 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8383   -9.9607   -1.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3310  -11.0530   -1.8762 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8515  -10.5798   -2.7080 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0590   -8.9260   -2.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1387   -8.8495   -1.4150 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2199   -7.8916   -2.4102 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0651    1.8201   -0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9275  -11.1814    0.4128 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6137  -12.4330    0.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6713   -4.3719    0.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1585   -8.0868   -3.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2513   -6.9684   -3.4393 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1134   -7.1749   -4.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7332   -6.1237   -4.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4597   -4.8590   -3.9912 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6691   -4.6484   -3.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5189   -5.6941   -2.9254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2978   -3.8258   -4.2615 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  1  7  2  0
  2  8  2  0
  4  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 11  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 14 20  1  0
 20 21  1  0
 21 15  1  0
 21 22  2  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 25 27  2  0
 25 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 28  1  0
 31 33  1  0
  5 34  1  0
 27 35  1  0
 35 36  1  0
 14 37  1  0
 33 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 39  1  0
 42 45  1  0
M  END
>  <MOL_ID>
molbank-2012-M756-s001-mod

>  <DOI>
10.3390/M756

$$$$

File : molbank-2012-M755-s001.mol

 43 45  0  0  0  0  0  0  0  0  1 V2000
    1.3269   -3.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7868  -14.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4239  -12.5624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5449  -14.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4239  -15.6075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9077  -12.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1497  -12.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2706  -11.0398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5125  -11.0398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6335   -9.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8754   -9.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9963   -7.9947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5976  -20.1786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   45.2669  -15.6075    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   30.3228  -14.0962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.4435  -15.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3228  -17.1315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   42.6300  -14.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.5093  -15.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.8725  -14.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.6300  -17.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.9931  -15.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.8725  -17.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5976  -17.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7183  -18.6556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7183  -15.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9597  -18.6556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9597  -15.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0814  -17.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.2345  -15.6075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.3552  -17.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6988  -15.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8194  -14.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8194  -17.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0608  -14.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0608  -17.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1815  -15.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2383   -7.9947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3592   -6.4722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6011   -6.4722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7221   -4.9496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9640   -4.9496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0849   -3.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0
  3  4  2  0  0  0  0
  2  4  1  0  0  0  0
  6  2  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 19 18  1  0  0  0  0
 20 18  2  0  0  0  0
 21 19  2  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 23 22  2  0  0  0  0
 25 24  1  0  0  0  0
 26 24  2  0  0  0  0
 27 25  2  0  0  0  0
 28 26  1  0  0  0  0
 29 27  1  0  0  0  0
 29 28  2  0  0  0  0
 30 31  2  0  0  0  0
 24 31  1  0  0  0  0
 22 30  1  0  0  0  0
 17 29  1  0  0  0  0
 16 17  1  0  0  0  0
 15 16  2  0  0  0  0
 33 32  1  0  0  0  0
 34 32  2  0  0  0  0
 35 33  2  0  0  0  0
 36 34  1  0  0  0  0
 37 35  1  0  0  0  0
 37 36  2  0  0  0  0
 16 32  1  0  0  0  0
 14 19  1  0  0  0  0
 13 25  1  0  0  0  0
  5 37  1  0  0  0  0
 38 12  1  0  0  0  0
 39 38  1  0  0  0  0
 40 39  1  0  0  0  0
 41 40  1  0  0  0  0
 42 41  1  0  0  0  0
 43 42  1  0  0  0  0
  1 43  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2012-M755-s001

>  <DOI>
10.3390/M755

$$$$

File : molbank-2012-M755-s001-mod.mol

 43 45  0  0  0  0  0  0  0  0  1 V2000
   -0.2656    1.6813   -1.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9070  -12.8790   -0.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8094  -14.9596   -0.1935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8656  -14.3854   -0.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0029  -15.0896    0.0471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4877  -12.3283   -0.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5296  -10.7990   -0.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1103  -10.2483   -0.3473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1523   -8.7189   -0.3319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7330   -8.1682   -0.4843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7750   -6.6389   -0.4688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3557   -6.0882   -0.6212 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7867  -25.4006   -0.1061 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7143  -33.5591   -1.0268 Br  0  0  0  0  0  0  0  0  0  0  0  0
  -10.1580  -21.3197    0.4408 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6102  -20.6552   -0.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0137  -21.2565   -1.6072 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8372  -30.9951    0.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7404  -31.6684   -1.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8563  -29.6162    0.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6630  -30.9635   -2.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7781  -28.8991   -0.9699 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6810  -29.5845   -2.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9713  -25.3893   -1.6658 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9000  -24.7062   -0.8633 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0614  -24.6643   -2.4435 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9080  -23.3227   -0.8484 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0810  -23.2883   -2.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0016  -22.6142   -1.6243 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7969  -27.5307   -0.9532 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9511  -26.8578   -1.6837 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7174  -19.1907   -0.3327 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2995  -18.5651    0.8454 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2325  -18.4238   -1.3817 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3962  -17.1969    0.9677 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3261  -17.0562   -1.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9089  -16.4382   -0.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3976   -4.5588   -0.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9783   -4.0081   -0.7582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0203   -2.4788   -0.7427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6010   -1.9281   -0.8951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6430   -0.3987   -0.8797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2237    0.1520   -1.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0
  3  4  2  0  0  0  0
  2  4  1  0  0  0  0
  6  2  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 19 18  1  0  0  0  0
 20 18  2  0  0  0  0
 21 19  2  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 23 22  2  0  0  0  0
 25 24  1  0  0  0  0
 26 24  2  0  0  0  0
 27 25  2  0  0  0  0
 28 26  1  0  0  0  0
 29 27  1  0  0  0  0
 29 28  2  0  0  0  0
 30 31  2  0  0  0  0
 24 31  1  0  0  0  0
 22 30  1  0  0  0  0
 17 29  1  0  0  0  0
 16 17  1  0  0  0  0
 15 16  2  0  0  0  0
 33 32  1  0  0  0  0
 34 32  2  0  0  0  0
 35 33  2  0  0  0  0
 36 34  1  0  0  0  0
 37 35  1  0  0  0  0
 37 36  2  0  0  0  0
 16 32  1  0  0  0  0
 14 19  1  0  0  0  0
 13 25  1  0  0  0  0
  5 37  1  0  0  0  0
 38 12  1  0  0  0  0
 39 38  1  0  0  0  0
 40 39  1  0  0  0  0
 41 40  1  0  0  0  0
 42 41  1  0  0  0  0
 43 42  1  0  0  0  0
  1 43  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2012-M755-s001-mod

>  <DOI>
10.3390/M755

$$$$

File : molbank-2012-M754-s001.mol

 40 44  0  0  0  0  0  0  0  0999 V2000
   -3.1746    2.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3496    3.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1746    3.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5871    2.9183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9371    2.9183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1121    2.9183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7005    2.2054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1252    2.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7011    3.6327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7086    1.6233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4437    1.9978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3146    2.8127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4998    2.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4950    0.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1581    1.5853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8980    3.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0873    3.6562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1581    0.7603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8726    0.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5871    0.7603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5871    1.5853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8726    1.9978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3496    2.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9371    1.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3487    0.7765    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9348    0.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1129    1.4907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3473   -0.6524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7952   -1.2655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0416   -0.9300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1278   -0.1095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3271   -1.3425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0088   -2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1723   -0.6524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8057   -2.2759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0192   -3.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4358   -3.6562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6389   -3.4427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4254   -2.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5444    0.4739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  2  0  0  0
 23  5  1  0  0  0
  5  2  2  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  1  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  6  9  2  0  0  0
  8 10  2  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 13  8  1  0  0  0
 10 14  1  0  0  0
 11 15  1  0  0  0
 12 16  1  0  0  0
 13 17  2  0  0  0
 15 18  2  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 22 15  1  0  0  0
 23 24  1  0  0  0
 24 25  1  0  0  0
 25 26  1  0  0  0
 24 27  2  0  0  0
 26 28  2  0  0  0
 28 29  1  0  0  0
 29 30  1  0  0  0
 30 31  1  0  0  0
 31 26  1  0  0  0
 30 32  1  0  0  0
 29 33  1  0  0  0
 28 34  1  0  0  0
 33 35  2  0  0  0
 35 36  1  0  0  0
 36 37  2  0  0  0
 37 38  1  0  0  0
 38 39  2  0  0  0
 39 33  1  0  0  0
 31 40  2  0  0  0
M  END
>  <MOL_ID>
molbank-2012-M754-s001

>  <DOI>
10.3390/M754

$$$$

File : molbank-2012-M754-s001-mod.mol

 40 44  0  0  0  0  0  0  0  0999 V2000
    0.8535    1.0766    1.1538 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0729   -0.5818    0.8943 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2300    0.7886    0.9822 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1266    1.6131    1.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7983   -1.1402    0.9346 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6248   -2.6059    0.8409 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0807   -3.2707   -0.2392 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8207   -4.6465   -0.3801 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0710   -3.2111    1.7382 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1712   -5.2392   -1.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1228   -6.5886   -1.1741 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7608   -6.8679    0.0399 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2084   -5.7042    0.5553 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5960   -4.5335   -2.6085 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5305   -7.5349   -2.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9203   -8.1936    0.6427 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8120   -5.5599    1.6030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7621   -7.3372   -2.4832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3444   -8.2744   -3.3136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6425   -9.4090   -3.6778 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6442   -9.6092   -3.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2349   -8.6731   -2.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6756   -0.3013    1.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6844   -0.8803    1.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7606   -0.0701    1.1545 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0480   -0.6177    1.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8318   -2.0872    1.1096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9243   -0.3440    2.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0632   -1.0771    2.0919 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9112   -1.8433    0.9307 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6912   -1.5855    0.4155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9058   -2.7606    0.3690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1958   -1.0623    2.9096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6874    0.6077    3.4437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0646   -1.2194    4.2838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1862   -1.2038    5.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4391   -1.0326    4.5293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5735   -0.8764    3.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4555   -0.8848    2.3511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2127   -2.0715   -0.5933 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  2  0  0  0
 23  5  1  0  0  0
  5  2  2  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  1  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  6  9  2  0  0  0
  8 10  2  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 13  8  1  0  0  0
 10 14  1  0  0  0
 11 15  1  0  0  0
 12 16  1  0  0  0
 13 17  2  0  0  0
 15 18  2  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 22 15  1  0  0  0
 23 24  1  0  0  0
 24 25  1  0  0  0
 25 26  1  0  0  0
 24 27  2  0  0  0
 26 28  2  0  0  0
 28 29  1  0  0  0
 29 30  1  0  0  0
 30 31  1  0  0  0
 31 26  1  0  0  0
 30 32  1  0  0  0
 29 33  1  0  0  0
 28 34  1  0  0  0
 33 35  2  0  0  0
 35 36  1  0  0  0
 36 37  2  0  0  0
 37 38  1  0  0  0
 38 39  2  0  0  0
 39 33  1  0  0  0
 31 40  2  0  0  0
M  END
>  <MOL_ID>
molbank-2012-M754-s001-mod

>  <DOI>
10.3390/M754

$$$$

File : molbank-2012-M753-s001.mol

 43 45  0  0  0  0  0  0  0  0  3 V2000
    1.3269   -3.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7868  -14.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4239  -12.5624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5449  -14.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4239  -15.6075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9077  -12.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1497  -12.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2706  -11.0398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5125  -11.0398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6335   -9.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8754   -9.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9963   -7.9947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5976  -20.1786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   45.2669  -15.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3228  -14.0962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.4435  -15.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3228  -17.1315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   42.6300  -14.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.5093  -15.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.8725  -14.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.6300  -17.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.9931  -15.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.8725  -17.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5976  -17.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7183  -18.6556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7183  -15.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9597  -18.6556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9597  -15.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0814  -17.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.2345  -15.6075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.3552  -17.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6988  -15.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8194  -14.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8194  -17.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0608  -14.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0608  -17.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1815  -15.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2383   -7.9947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3592   -6.4722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6011   -6.4722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7221   -4.9496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9640   -4.9496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0849   -3.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0
  3  4  2  0  0  0  0
  2  4  1  0  0  0  0
  6  2  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 19 18  1  0  0  0  0
 20 18  2  0  0  0  0
 21 19  2  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 23 22  2  0  0  0  0
 25 24  1  0  0  0  0
 26 24  2  0  0  0  0
 27 25  2  0  0  0  0
 28 26  1  0  0  0  0
 29 27  1  0  0  0  0
 29 28  2  0  0  0  0
 30 31  2  0  0  0  0
 24 31  1  0  0  0  0
 22 30  1  0  0  0  0
 17 29  1  0  0  0  0
 16 17  1  0  0  0  0
 15 16  2  0  0  0  0
 33 32  1  0  0  0  0
 34 32  2  0  0  0  0
 35 33  2  0  0  0  0
 36 34  1  0  0  0  0
 37 35  1  0  0  0  0
 37 36  2  0  0  0  0
 16 32  1  0  0  0  0
 14 19  1  0  0  0  0
 13 25  1  0  0  0  0
  5 37  1  0  0  0  0
 38 12  1  0  0  0  0
 39 38  1  0  0  0  0
 40 39  1  0  0  0  0
 41 40  1  0  0  0  0
 42 41  1  0  0  0  0
 43 42  1  0  0  0  0
  1 43  1  0  0  0  0
A   14
OCH3
M  END
>  <MOL_ID>
molbank-2012-M753-s001

>  <DOI>
10.3390/M753

$$$$

File : molbank-2012-M753-s001-mod.mol

 43 45  0  0  0  0  0  0  0  0  3 V2000
    0.9918    1.6910    0.3132 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2064  -12.6259   -8.8048 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8077  -14.7329   -7.8283 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223  -14.1328   -8.7916 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6975  -14.8087   -9.8504 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6205  -12.1105   -7.4888 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6043  -10.5807   -7.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0184  -10.0652   -6.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0022   -8.5354   -6.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4164   -8.0199   -4.8836 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4002   -6.4901   -4.8971 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8143   -5.9747   -3.5810 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8803  -25.0710  -11.5241 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2568  -32.8665  -10.2971 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0313  -21.0594   -9.4402 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0362  -20.3806   -9.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2316  -20.9675   -9.1560 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2230  -30.6885  -10.9670 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2288  -31.3597  -10.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1910  -29.3095  -10.9682 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2088  -30.6541   -9.6188 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1769  -28.5907  -10.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1891  -29.2749   -9.6117 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3242  -25.0999   -9.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0831  -24.3964  -10.3641 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5326  -24.3952   -7.9814 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0536  -23.0133  -10.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5009  -23.0193   -7.9828 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2615  -22.3250   -9.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1515  -27.2224  -10.2860 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3515  -26.5683   -9.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9476  -18.9142   -9.4954 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7088  -18.3035   -9.7100 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1015  -18.1311   -9.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6298  -16.9337   -9.8275 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0136  -16.7620   -9.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7797  -16.1587   -9.7335 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7981   -4.4448   -3.5945 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2122   -3.9294   -2.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1960   -2.3995   -2.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6101   -1.8841   -0.9759 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5939   -0.3542   -0.9894 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0080    0.1612    0.3267 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0
  3  4  2  0  0  0  0
  2  4  1  0  0  0  0
  6  2  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 19 18  1  0  0  0  0
 20 18  2  0  0  0  0
 21 19  2  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 23 22  2  0  0  0  0
 25 24  1  0  0  0  0
 26 24  2  0  0  0  0
 27 25  2  0  0  0  0
 28 26  1  0  0  0  0
 29 27  1  0  0  0  0
 29 28  2  0  0  0  0
 30 31  2  0  0  0  0
 24 31  1  0  0  0  0
 22 30  1  0  0  0  0
 17 29  1  0  0  0  0
 16 17  1  0  0  0  0
 15 16  2  0  0  0  0
 33 32  1  0  0  0  0
 34 32  2  0  0  0  0
 35 33  2  0  0  0  0
 36 34  1  0  0  0  0
 37 35  1  0  0  0  0
 37 36  2  0  0  0  0
 16 32  1  0  0  0  0
 14 19  1  0  0  0  0
 13 25  1  0  0  0  0
  5 37  1  0  0  0  0
 38 12  1  0  0  0  0
 39 38  1  0  0  0  0
 40 39  1  0  0  0  0
 41 40  1  0  0  0  0
 42 41  1  0  0  0  0
 43 42  1  0  0  0  0
  1 43  1  0  0  0  0
A   14
OCH3
M  END
>  <MOL_ID>
molbank-2012-M753-s001-mod

>  <DOI>
10.3390/M753

$$$$

File : molbank-2012-M752-s001.mol

 25 27  0  0  0  0  0  0  0  0999 V2000
   -1.2500    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2500   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5355   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1790   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1790    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5355    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5355    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8934    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8934    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8934   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5355   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9644   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1790    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1790    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5355    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2500    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2500    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2500   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2500   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5355   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1790   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1790   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2514    1.0317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9644    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5355   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  1  0
  6  7  1  0
  5  8  1  0
  8  9  2  0
  4 10  1  0
  3 11  1  0
  2 12  2  0
  7 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17  7  1  0
 11 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 11  1  0
  8 23  1  0
 23 24  1  0
 20 25  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  23  24
M  SBL   1  1  25
M  SMT   1 OMe
M  SBV   1 25   -2.9844    3.9118
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  1  25
M  SBL   2  1  27
M  SMT   2 Me
M  SBV   2 27   -3.3423    3.2926
M  END
>  <MOL_ID>
molbank-2012-M752-s001

>  <DOI>
10.3390/M752

$$$$

File : molbank-2012-M752-s001-mod.mol

 25 27  0  0  0  0  0  0  0  0999 V2000
    0.1373    1.4292   -0.4970 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0955    0.0853   -0.5881 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0920   -0.6905   -0.1431 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2301   -0.2035    0.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4169    1.1243    0.5975 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3228    2.0541    0.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9257    2.9933   -0.8993 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5938    1.6299    1.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4591    0.8645    1.5800 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2929   -1.1638    0.9052 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9608   -2.0785   -0.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8789   -0.4398   -1.0904 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2818    4.2759   -0.5263 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8348    5.1374   -1.4553 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0321    4.7162   -2.7570 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6769    3.4333   -3.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1279    2.5704   -2.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3518   -2.8213    0.7236 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2235   -4.1896    0.5864 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7009   -4.8199   -0.5481 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3083   -4.0830   -1.5482 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4344   -2.7137   -1.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7569    2.9612    1.3470 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9695    3.4015    1.9615 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5593   -6.3131   -0.6946 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  1  0
  6  7  1  0
  5  8  1  0
  8  9  2  0
  4 10  1  0
  3 11  1  0
  2 12  2  0
  7 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17  7  1  0
 11 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 11  1  0
  8 23  1  0
 23 24  1  0
 20 25  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  23  24
M  SBL   1  1  25
M  SMT   1 OMe
M  SBV   1 25   -2.9844    3.9118
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  1  25
M  SBL   2  1  27
M  SMT   2 Me
M  SBV   2 27   -3.3423    3.2926
M  END
>  <MOL_ID>
molbank-2012-M752-s001-mod

>  <DOI>
10.3390/M752

$$$$

File : molbank-2012-M751-s001.mol

 28 30  0  0  0  0  0  0  0  0999 V2000
   -0.3481    0.6353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3597   -0.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3497   -0.6107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0700   -0.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0836    0.6126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3777    1.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3497   -1.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3497   -2.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3497   -3.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3656   -3.4900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0792   -3.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0787   -2.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7931   -1.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5076   -2.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5076   -3.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7931   -3.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3777    1.8589    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3343    2.2700    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7454    1.5580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0767    2.9819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0463    2.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7956    1.0236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7956    1.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5076    2.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5076    3.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7956    3.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0836    3.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0836    2.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  3  7  1  0
  7  8  3  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  6 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  2  0
 18 21  1  0
  5 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 23 28  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  5  17  18  19  20  21
M  SBL   1  1  18
M  SMT   1 NHSO2Me
M  SBV   1  18    0.0000   -0.8221
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  7  22  23  24  25  26  27  28
M  SBL   2  1  23
M  SMT   2 OPh
M  SBV   2  23   -0.7120   -0.4111
M  END
>  <MOL_ID>
molbank-2012-M751-s001

>  <DOI>
10.3390/M751

$$$$

File : molbank-2012-M751-s001-mod.mol

 28 30  0  0  0  0  0  0  0  0999 V2000
    0.2551    1.4081    0.6809 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4672    0.1713    1.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7589   -0.3527    1.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8352    0.3768    0.8166 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6178    1.6160    0.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3249    2.1347    0.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9799   -1.6365    1.9197 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1611   -2.6889    2.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3882   -4.0086    3.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7818   -4.3212    2.9730 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1642   -5.5139    3.5005 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5019   -5.8815    3.4896 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8880   -7.0945    4.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9426   -7.9418    4.5740 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6087   -7.5779    4.5856 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2183   -6.3633    4.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1056    3.3877   -0.4046 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0630    4.3894    0.2063 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0525    5.5755   -0.5677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2481    3.6060    0.1740 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4521    4.6942    1.9188 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6641    2.3292   -0.2520 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8886    1.7404   -0.2645 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1895    0.7825   -1.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4353    0.1858   -1.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3821    0.5422   -0.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0847    1.4961    0.6654 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8424    2.1000    0.6771 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  3  7  1  0
  7  8  3  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  6 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  2  0
 18 21  1  0
  5 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 23 28  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  5  17  18  19  20  21
M  SBL   1  1  18
M  SMT   1 NHSO2Me
M  SBV   1  18    0.0000   -0.8221
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  7  22  23  24  25  26  27  28
M  SBL   2  1  23
M  SMT   2 OPh
M  SBV   2  23   -0.7120   -0.4111
M  END
>  <MOL_ID>
molbank-2012-M751-s001-mod

>  <DOI>
10.3390/M751

$$$$

File : molbank-2012-M750-s001.mol

 38 40  0  0  0  0  0  0  0  0999 V2000
    1.7312    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2484    1.6960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3942    0.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4272    1.6113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5721    0.1898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0895    0.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8513   -0.4133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5478    1.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0430    0.4619    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7323    0.7722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0683    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8894   -0.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2247   -0.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0459   -0.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3821   -1.6578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2020   -1.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6876   -1.0793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5061   -1.1669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8472   -1.9175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6677   -1.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1548   -1.3339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8265   -0.5798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3084    0.0891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9658    0.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1657    0.2527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4043   -0.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0793    1.0830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8484    0.5325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2638    1.2596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2267   -0.8819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6817    1.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8727   -0.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8783   -0.9824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5913   -1.3961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3084   -0.9873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5924    0.2506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3060   -0.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9345    1.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  2  0
  2  4  2  0
  3  5  1  0
  4  6  1  0
  5  6  2  0
  3  7  1  0
  1  8  1  0
  8  9  2  0
  6 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 25 26  1  0
 25 27  1  0
 26 28  1  0
 27 29  1  0
 28 29  2  0
 26 30  2  0
 27 31  1  0
 25 32  1  0
 33 34  1  0
 32 33  2  0
 34 35  2  0
 32 36  1  0
 35 37  1  0
 36 37  2  0
  9 28  1  0
 29 38  1  0
M  END
>  <MOL_ID>
molbank-2012-M750-s001

>  <DOI>
10.3390/M750

$$$$

File : molbank-2012-M750-s001-mod.mol

 38 40  0  0  0  0  0  0  0  0999 V2000
   -0.0649    1.4022    0.6738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0652    0.0443    1.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1534    2.0605    0.4502 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1283   -0.6370    1.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3431    1.3593    0.5616 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3286    0.0176    0.8921 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1666    3.3787    0.1256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3351    2.1347    0.5525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3303    3.4000    0.2418 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6269   -0.7382    1.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9955   -1.3373   -0.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3136   -2.1046   -0.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6822   -2.7037   -1.5839 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0003   -3.4710   -1.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3689   -4.0701   -2.8210 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6870   -4.8374   -2.6994 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0556   -5.4366   -4.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3737   -6.2039   -3.9365 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7423   -6.8030   -5.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0604   -7.5703   -5.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4290   -8.1694   -6.5323 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7470   -8.9367   -6.4106 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1157   -9.5358   -7.7693 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4337  -10.3031   -7.6477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7268    4.5459    0.1181 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8608    3.5325    0.3263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9925    5.6939   -0.1975 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5113    4.0811    0.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6620    5.4000   -0.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1426    2.3855    0.6209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5656    7.0092   -0.4938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1204    4.4616    0.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7926    3.4255   -0.4372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1689    3.3448   -0.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8777    4.2945    0.3571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8348    5.4105    0.9181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2115    5.3276    0.9905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5446    6.3686   -0.4775 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  2  0
  2  4  2  0
  3  5  1  0
  4  6  1  0
  5  6  2  0
  3  7  1  0
  1  8  1  0
  8  9  2  0
  6 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 25 26  1  0
 25 27  1  0
 26 28  1  0
 27 29  1  0
 28 29  2  0
 26 30  2  0
 27 31  1  0
 25 32  1  0
 33 34  1  0
 32 33  2  0
 34 35  2  0
 32 36  1  0
 35 37  1  0
 36 37  2  0
  9 28  1  0
 29 38  1  0
M  END
>  <MOL_ID>
molbank-2012-M750-s001-mod

>  <DOI>
10.3390/M750

$$$$

File : molbank-2012-M749-s001.mol

 22 23  0  0  0  0  0  0  0  0999 V2000
   -4.2367    0.5144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2367   -0.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5223   -0.7231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8078   -0.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8078    0.5144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5223    0.9269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0232   -0.5656    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5383    0.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0232    0.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8095    1.3271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7133    0.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3008    0.8163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5242    0.8163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9367    0.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3420   -0.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5242   -0.6126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7617    0.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1742   -0.6126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7617   -1.3271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9992   -0.6126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2367   -1.3271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4117   -1.3271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 11 15  2  0
 14 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 22  1  0
 21 22  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  5  18  19  20  21  22
M  SBL   1  1  19
M  SMT   1 COOEt
M  SBV   1  19   -0.4125    0.7145
M  END
>  <MOL_ID>
molbank-2012-M749-s001

>  <DOI>
10.3390/M749

$$$$

File : molbank-2012-M749-s001-mod.mol

 22 23  0  0  0  0  0  0  0  0999 V2000
   -0.0168    1.3847    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1963   -0.6899   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3976    0.0128   -0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3758    1.4215   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1482    2.0957    0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7160   -0.3777   -0.0354 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5140    0.7499   -0.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7235    1.8553   -0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1965    3.2862   -0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9839    0.7536   -0.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6606   -0.4119   -0.0651 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0616   -0.4084   -0.0788 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7043   -1.5154   -0.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5897    1.8089   -0.0510 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9540   -2.8224   -0.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2112   -1.5116   -0.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7277   -2.1186    1.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9517   -2.5136    2.0101 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0497   -2.2202    1.3811 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0039   -2.8457    2.6928 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4753   -2.8152    2.6354 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 11 15  2  0
 14 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 22  1  0
 21 22  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  5  18  19  20  21  22
M  SBL   1  1  19
M  SMT   1 COOEt
M  SBV   1  19   -0.4125    0.7145
M  END
>  <MOL_ID>
molbank-2012-M749-s001-mod

>  <DOI>
10.3390/M749

$$$$

File : molbank-2012-M748-s001.mol

 27 30  0  0  0  0  0  0  0  0  1 V2000
   15.0447  -14.9425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0447  -16.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8928  -14.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8928  -16.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7410  -14.9425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7410  -16.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1965  -14.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3483  -14.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1964  -16.9375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3482  -16.2726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5000  -16.9376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6518  -16.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5000  -18.2677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8037  -16.9378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6517  -18.9327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8036  -18.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5001  -14.2778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6519  -14.9428    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.8038  -14.2779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.9555  -14.9430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9554  -16.2730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1074  -14.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1075  -12.9481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2592  -14.9432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2595  -12.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4111  -14.2783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4112  -12.9483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  1  1  0  0  0  0
  2  1  1  0  0  0  0
  8  7  2  0  0  0  0
  9  2  1  0  0  0  0
 10  8  1  0  0  0  0
 10  9  2  0  0  0  0
 12 11  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 16 15  1  0  0  0  0
 10 11  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 23 22  1  0  0  0  0
 24 22  2  0  0  0  0
 25 23  2  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 27 26  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2012-M748-s001

>  <DOI>
10.3390/M748

$$$$

File : molbank-2012-M748-s001-mod.mol

 27 30  0  0  0  0  0  0  0  0  1 V2000
    0.0471    1.3978    0.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1528    2.1522    0.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0153   -0.0052    0.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3835    1.4754    0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2280   -0.6258    0.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4078    0.1136    0.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2831    2.0700    0.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2722    3.4578    0.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1085    3.4904    0.0198 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0328    4.1429    0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0229    5.5268   -0.0044 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5521    6.0656    1.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6902    6.0323   -1.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4143    7.5897    1.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5566    7.5554   -1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1419    8.1690    0.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5377    4.2107    0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5224    5.5043   -0.1099 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7262    6.2113   -0.2273 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7082    7.5411   -0.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6517    8.1425   -0.4480 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9752    8.2696   -0.6836 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9789    9.6493   -0.9124 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2020    7.5981   -0.6797 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1844   10.2897   -1.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3601    8.3179   -0.9002 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3188    9.6183   -1.1124 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  1  1  0  0  0  0
  2  1  1  0  0  0  0
  8  7  2  0  0  0  0
  9  2  1  0  0  0  0
 10  8  1  0  0  0  0
 10  9  2  0  0  0  0
 12 11  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 16 15  1  0  0  0  0
 10 11  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 23 22  1  0  0  0  0
 24 22  2  0  0  0  0
 25 23  2  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 27 26  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2012-M748-s001-mod

>  <DOI>
10.3390/M748

$$$$

File : molbank-2012-M747-s001.mol

 62 67  0  0  0  0  0  0  0  0999 V2000
   -0.5980    0.3883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7689    0.2871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7062   -4.1702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2361   -4.4376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1244   -4.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3581   -4.1860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2103   -4.4278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6447   -0.5811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6645    0.2242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2589   -4.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5507   -3.6489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8289   -2.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6293   -2.1845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6298   -1.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1532   -1.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3699   -2.0687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0733   -2.6050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5836   -2.1937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3647   -1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0398   -2.7323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5723   -2.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4588   -1.3132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4460   -0.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2102   -3.4614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8256   -3.6845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2116   -3.8185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4032   -2.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7727   -0.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4443   -2.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4423    0.3151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1283   -3.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4034   -4.3230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4622   -4.2137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1283   -4.3463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5155   -4.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8828   -4.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8342   -0.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2688   -1.2113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9464   -0.2222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4409   -1.2253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7186   -0.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1069   -2.2053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1100   -1.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5519   -2.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0836   -0.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5966   -0.7140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3134   -2.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3120   -1.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1595    1.0815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373    1.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2639    1.1445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0930    1.2457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6811    2.1287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8561    2.1287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9038    2.9365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4088    3.7939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9238    4.6513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4188    3.7939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0662    4.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5612    3.7939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0662    2.9365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9238    2.9365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 14 41  1  0
 25  3  1  1
 25  4  1  6
  5 25  1  0
 11  6  1  1
 11  7  1  6
 15 16  2  0
  8 15  1  0
 10 11  1  0
 11 44  1  0
  8 19  2  0
  9 37  1  0
 27 20  2  0
 20 21  1  0
 21 22  2  0
 22 37  1  0
 18 19  1  0
 17 18  2  0
 16 17  1  0
 28 14  1  0
 13 14  2  0
 12 13  1  0
 17 24  1  0
 12 25  1  0
 26 20  1  0
 38 27  1  0
  1 46  1  0
  2 28  1  0
 40 29  1  0
 29 44  2  0
 24 31  1  1
 26 32  1  1
 24 33  1  0
 26 34  1  0
 24 35  1  6
 26 36  1  6
 38 37  2  0
 22 23  1  0
 40 39  1  0
 38 39  1  0
  8 30  1  0
 45 19  1  0
 15 41  1  0
 42 43  1  0
 12 42  2  0
 47 44  1  0
 28 43  2  0
 45 48  1  0
 48 46  1  0
 47 48  2  0
 43 23  1  0
 49  9  1  0
 30 50  1  0
  2 51  1  0
  1 52  1  0
 53 50  1  0
 53 54  2  0
 40 46  2  0
 53 55  1  0
 56 55  1  0
 57 58  2  0
 58 56  1  0
 57 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  2  0
 62 58  1  0
M  END
>  <MOL_ID>
molbank-2012-M747-s001

>  <DOI>
10.3390/M747

$$$$

File : molbank-2012-M747-s001-mod.mol

 62 67  0  0  0  0  0  0  0  0999 V2000
   -0.3021    1.4230   -0.0664 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4417    3.2298    0.0387 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0947    0.4324    0.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7371    2.8430    0.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2562    1.8031   -1.9540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1690   -4.5968   -1.7466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2941   -4.5394    0.4835 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7998    1.3242    2.4220 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8410    2.5514   -1.8504 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1802   -4.8548    0.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0287   -4.1583   -0.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4192    2.2003   -0.3364 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8423    2.2824    0.9176 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5116    2.6289    1.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1515    1.4368    2.7135 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8257    0.3714    3.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1547   -0.8054    3.5551 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8073   -0.9192    3.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1286    0.1426    2.7006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7928   -0.2265   -4.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4504    0.9211   -3.7918 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7984    1.8533   -3.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5154    3.1058   -2.5728 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8927   -1.9658    4.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8713    1.8211   -0.4734 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5069   -1.2427   -5.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4810   -0.4434   -3.8148 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7525    2.8932   -0.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8082   -1.9255   -1.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1332    2.3718    1.8695 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8152   -3.1742    3.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7608   -1.4104   -6.3729 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3578   -1.5814    4.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9341   -0.7650   -5.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2545   -2.3199    5.5161 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5508   -2.5845   -4.3138 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4832    1.6372   -2.6242 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8249    0.4859   -3.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6061    0.2485   -2.6186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6323   -0.5561   -1.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8848    2.7181    2.4139 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6657    2.4660   -1.4648 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3335    2.8128   -1.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8349   -2.6650   -0.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3400    0.0150    2.3843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4789    0.0766   -0.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6845   -2.0361    0.9944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5058   -0.6675    1.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3147    3.1900   -2.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5161    3.2950    2.7689 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2861    4.1804    0.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6243    1.6966   -0.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1711    4.3805    1.9812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2144    4.3166    0.7708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7375    5.4223    2.6217 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5001    6.4196    1.8666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1597    7.2667    3.4483 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0241    7.4713    2.8103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6562    8.1584    4.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9964    9.3492    4.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7990    9.5998    3.8678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3084    8.6390    2.9972 C   0  0  0  0  0  0  0  0  0  0  0  0
 14 41  1  0
 25  3  1  0
 25  4  1  0
  5 25  1  0
 11  6  1  0
 11  7  1  0
 15 16  2  0
  8 15  1  0
 10 11  1  0
 11 44  1  0
  8 19  2  0
  9 37  1  0
 27 20  2  0
 20 21  1  0
 21 22  2  0
 22 37  1  0
 18 19  1  0
 17 18  2  0
 16 17  1  0
 28 14  1  0
 13 14  2  0
 12 13  1  0
 17 24  1  0
 12 25  1  0
 26 20  1  0
 38 27  1  0
  1 46  1  0
  2 28  1  0
 40 29  1  0
 29 44  2  0
 24 31  1  0
 26 32  1  0
 24 33  1  0
 26 34  1  0
 24 35  1  0
 26 36  1  0
 38 37  2  0
 22 23  1  0
 40 39  1  0
 38 39  1  0
  8 30  1  0
 45 19  1  0
 15 41  1  0
 42 43  1  0
 12 42  2  0
 47 44  1  0
 28 43  2  0
 45 48  1  0
 48 46  1  0
 47 48  2  0
 43 23  1  0
 49  9  1  0
 30 50  1  0
  2 51  1  0
  1 52  1  0
 53 50  1  0
 53 54  2  0
 40 46  2  0
 53 55  1  0
 56 55  1  0
 57 58  2  0
 58 56  1  0
 57 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  2  0
 62 58  1  0
M  END
>  <MOL_ID>
molbank-2012-M747-s001-mod

>  <DOI>
10.3390/M747

$$$$

File : molbank-2011-M746-s001.mol

 35 39  0  0  0  0  0  0  0  0999 V2000
    0.0432    1.0467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0432    0.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7577   -0.1908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4721    0.2217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4721    1.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0971   -0.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0971   -1.0158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3826   -1.4283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6683   -0.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6717   -1.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0370   -1.4290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7538   -1.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1103    1.6929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9856    1.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6273    2.1054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3818   -2.2532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9698   -2.5935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9691   -3.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3803   -3.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7923   -3.2718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7930   -2.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7388    0.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5630    1.1072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0434    1.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6996    1.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8754    0.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3951    0.2751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2194    0.5837    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8754    0.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7385    0.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8123    2.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2746    3.1578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1500    2.8113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2876    3.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9499    3.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  1  5  1  0
  6  7  2  0
  7  8  1  0
  8 10  1  0
  6  9  1  0
  9 10  2  0
  9  2  1  0
 10 11  1  0
 11 12  2  0
 12  3  1  0
  5 13  1  0
 13 14  2  0
 14 15  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 16 21  1  0
  8 16  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 22 27  1  0
  6 22  1  0
 28 29  1  0
 28 30  1  0
 14 28  1  0
 31 32  2  0
 31 33  1  0
 33 35  1  0
 34 35  1  0
 13 31  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  6  16  17  18  19  20  21
M  SBL   1  1  24
M  SMT   1 Ph
M  SBV   1 24   -6.9417    5.8706
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  6  22  23  24  25  26  27
M  SBL   2  1  31
M  SMT   2 Ph
M  SBV   2 31   -7.5842    7.3372
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  3  28  29  30
M  SBL   3  1  34
M  SMT   3 N(Me)2
M  SBV   3 34   -6.7087    5.8201
M  STY  1   4 SUP
M  SLB  1   4   4
M  SAL   4  5  31  32  33  34  35
M  SBL   4  1  39
M  SMT   4 COOEt
M  SBV   4 39   -7.2405    7.6625
M  END
>  <MOL_ID>
molbank-2011-M746-s001

>  <DOI>
10.3390/M746

$$$$

File : molbank-2011-M746-s001-mod.mol

 35 39  0  0  0  0  0  0  0  0999 V2000
    0.2242    1.5396    0.4305 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0987    0.2275    0.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3014   -0.3065    0.0335 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1572    0.7800   -0.1871 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4656    1.8753    0.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3746   -0.5659    1.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8720   -1.7784    1.2530 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8931   -2.7202    0.9194 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9872   -0.7010    0.7171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7359   -2.0745    0.5898 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4807   -2.4856    0.2031 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4460   -1.6537   -0.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9833    3.2597   -0.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2048    3.9926    1.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4111    5.0500    1.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0720   -4.1087    0.9226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8936   -4.7024    1.8720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0724   -6.0718    1.8688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4346   -6.8518    0.9217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6155   -6.2638   -0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4328   -4.8949   -0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0916    0.7040    1.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4490    0.8167    1.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1125    1.9995    1.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4333    3.0722    1.9190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0864    2.9662    2.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4125    1.7882    1.9656 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1660    3.3916    2.3070 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0390    1.9353    2.4034 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2514    4.2017    3.5246 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2567    3.8396   -1.3574 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5924    5.0051   -1.4505 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1364    3.0816   -2.4669 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2090    2.7198   -4.8552 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5261    3.6782   -3.7055 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  1  5  1  0
  6  7  2  0
  7  8  1  0
  8 10  1  0
  6  9  1  0
  9 10  2  0
  9  2  1  0
 10 11  1  0
 11 12  2  0
 12  3  1  0
  5 13  1  0
 13 14  2  0
 14 15  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 16 21  1  0
  8 16  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 22 27  1  0
  6 22  1  0
 28 29  1  0
 28 30  1  0
 14 28  1  0
 31 32  2  0
 31 33  1  0
 33 35  1  0
 34 35  1  0
 13 31  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  6  16  17  18  19  20  21
M  SBL   1  1  24
M  SMT   1 Ph
M  SBV   1 24   -6.9417    5.8706
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  6  22  23  24  25  26  27
M  SBL   2  1  31
M  SMT   2 Ph
M  SBV   2 31   -7.5842    7.3372
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  3  28  29  30
M  SBL   3  1  34
M  SMT   3 N(Me)2
M  SBV   3 34   -6.7087    5.8201
M  STY  1   4 SUP
M  SLB  1   4   4
M  SAL   4  5  31  32  33  34  35
M  SBL   4  1  39
M  SMT   4 COOEt
M  SBV   4 39   -7.2405    7.6625
M  END
>  <MOL_ID>
molbank-2011-M746-s001-mod

>  <DOI>
10.3390/M746

$$$$

File : molbank-2011-M745-s001.mol

 26 28  0  0  0  0  0  0  0  0999 V2000
   -2.8579   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.8563    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.8562    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  9 13  1  0
 11 14  1  0
 10 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
  2 20  1  0
 13 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 13  1  0
 23 26  1  0
M  END
>  <MOL_ID>
molbank-2011-M745-s001

>  <DOI>
10.3390/M745

$$$$

File : molbank-2011-M745-s001-mod.mol

 26 28  0  0  0  0  0  0  0  0999 V2000
   -0.0167    1.3815    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2090   -0.6848   -0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3978    0.0149   -0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3838    1.4089   -0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1672    2.0895    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6590    2.1655   -0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6390    3.5589   -0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8301    4.2712   -0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0584    3.5805   -0.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0671    2.1777   -0.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8727    1.4797   -0.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8104    5.7528   -0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2457    1.5061   -0.0525 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3249    4.3266   -0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8576    4.6305    1.0093 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8957    4.6739   -1.2112 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1457    5.4096   -1.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6374    5.7126   -2.5594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1598   -0.6934    0.0094 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0182    6.4459   -0.9272 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0027    7.8251   -0.9169 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7729    8.5220    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5618    7.8376    0.9115 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5797    6.4584    0.9123 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7549    9.8729    0.0067 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  9 13  1  0
 11 14  1  0
 10 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
  2 20  1  0
 13 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 13  1  0
 23 26  1  0
M  END
>  <MOL_ID>
molbank-2011-M745-s001-mod

>  <DOI>
10.3390/M745

$$$$

File : molbank-2011-M744-s001.mol

 26 28  0  0  0  0  0  0  0  0  3 V2000
   19.5470   -5.5258    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6237   -4.7451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9569   -6.7912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.6990   -5.5278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2871   -6.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6249   -3.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0000   -5.2523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.8891   -6.2413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.1761   -7.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4771   -7.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7642   -9.0456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6630  -10.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3662   -8.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9458   -9.7213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2414  -11.2992    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   18.3476   -6.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7491   -5.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6963   -7.9699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3749   -9.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7047   -9.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7236  -10.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3833  -10.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4021  -11.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7320  -11.4013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3937  -10.2891    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   21.3281  -12.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  2  6  1  0  0  0  0
  7  4  1  0  0  0  0
  5  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
 10  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13 10  2  0  0  0  0
 14 12  2  0  0  0  0
 14 13  1  0  0  0  0
 12 15  1  0  0  0  0
  8  7  2  0  0  0  0
  3 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 19  2  0  0  0  0
 22 20  2  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 24 23  2  0  0  0  0
 18 19  1  0  0  0  0
 21 25  1  0  0  0  0
A   26
2
M  END
>  <MOL_ID>
molbank-2011-M744-s001

>  <DOI>
10.3390/M744

$$$$

File : molbank-2011-M744-s001-mod.mol

 26 28  0  0  0  0  0  0  0  0  3 V2000
   -0.0156    1.2982    0.0070 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2935    1.7927   -0.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3980   -0.4338   -0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1663    0.7413   -0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2041   -0.9075    0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0017   -1.6267   -0.0235 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2798   -1.7600   -0.0347 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5717    0.6054   -0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1094   -0.7069   -0.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4308    1.7082   -0.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7820    1.5101   -0.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5019   -0.8722   -0.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3132    0.2229   -0.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8497    2.8789   -0.0397 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6380    3.0957    0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7140    3.6978    1.0475 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9282    3.8017   -1.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2862    5.2389   -1.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6118    5.6307   -1.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2882    6.1674   -0.7832 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9401    6.9500   -0.7545 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6174    7.4879   -0.5334 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9430    7.8785   -0.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3767    5.6761   -0.8018 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.8497   12.8785    6.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  2  6  1  0  0  0  0
  7  4  1  0  0  0  0
  5  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
 10  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13 10  2  0  0  0  0
 14 12  2  0  0  0  0
 14 13  1  0  0  0  0
 12 15  1  0  0  0  0
  8  7  2  0  0  0  0
  3 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 19  2  0  0  0  0
 22 20  2  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 24 23  2  0  0  0  0
 18 19  1  0  0  0  0
 21 25  1  0  0  0  0
A   26
2
M  END
>  <MOL_ID>
molbank-2011-M744-s001-mod

>  <DOI>
10.3390/M744

$$$$

File : molbank-2011-M743-s001.mol

 30 34  0  0  0  0  0  0  0  0999 V2000
   -0.0834    1.9611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0834    1.1371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6302    0.7251    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3439    1.1371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3439    1.9611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2198    0.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2198   -0.1022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5062   -0.5142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7926    0.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7915   -0.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0813   -0.5110    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6324   -0.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9828    2.6080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7800    2.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3591    2.9860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9983    1.6051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3746    1.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7955    1.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8608    1.3628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6238    2.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1376    2.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3746    1.7724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2605    2.8786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7344    1.1265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5065   -1.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2217   -1.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5122   -2.9860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7966   -2.5754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2239   -2.5699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7927   -1.7488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  1  5  1  0
  6  7  2  0
  7  8  1  0
  8 10  1  0
  6  9  1  0
  9 10  2  0
  9  2  1  0
 10 11  1  0
 11 12  2  0
 12  3  1  0
  5 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 18  1  0
 17 18  1  0
  6 19  1  0
 19 20  2  0
 21 22  1  0
 19 24  1  0
 20 23  1  0
 23 21  2  0
 22 24  2  0
  8 25  1  0
 25 26  2  0
 27 28  1  0
 25 30  1  0
 26 29  1  0
 29 27  2  0
 28 30  2  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  6  13  14  15  16  17  18
M  SBL   1  1  15
M  SMT   1 CH2COOEt
M  SBV   1  15   -0.6389   -0.6469
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  6  19  20  21  22  23  24
M  SBL   2  1  21
M  SMT   2 ^Ph
M  SBV   2  21    0.6410   -0.6410
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  6  25  26  27  28  29  30
M  SBL   3  1  28
M  SMT   3 Ph
M  SBV   3  28    0.0003    0.8240
M  END
>  <MOL_ID>
molbank-2011-M743-s001

>  <DOI>
10.3390/M743

$$$$

File : molbank-2011-M743-s001-mod.mol

 30 34  0  0  0  0  0  0  0  0999 V2000
   -0.0158    1.3145    0.0093 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3142   -0.4012   -0.0126 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0729    0.7760   -0.0136 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2293    1.7793   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4766   -1.0662    0.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8523   -2.3263    0.0175 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7246   -3.1538    0.0020 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0184   -1.0467    0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5970   -2.3838   -0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7160   -2.6578   -0.0198 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6223   -1.7246   -0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6127    3.2367    0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7266    3.7292   -1.4166 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5179    2.9743   -2.3366 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0600    5.0067   -1.6591 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5390    6.8894   -3.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1511    5.4114   -3.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3705    0.1164    0.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5869    0.0823   -0.6454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0395    2.3252    0.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8365    2.3626    0.7428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4148    1.1862   -0.6286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0004    1.2648    0.7330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7483   -4.5535   -0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7378   -5.2360    0.6915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7956   -7.3200   -0.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8124   -6.6435   -0.7161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7587   -6.6168    0.6828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7859   -5.2627   -0.7114 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  1  5  1  0
  6  7  2  0
  7  8  1  0
  8 10  1  0
  6  9  1  0
  9 10  2  0
  9  2  1  0
 10 11  1  0
 11 12  2  0
 12  3  1  0
  5 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 18  1  0
 17 18  1  0
  6 19  1  0
 19 20  2  0
 21 22  1  0
 19 24  1  0
 20 23  1  0
 23 21  2  0
 22 24  2  0
  8 25  1  0
 25 26  2  0
 27 28  1  0
 25 30  1  0
 26 29  1  0
 29 27  2  0
 28 30  2  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  6  13  14  15  16  17  18
M  SBL   1  1  15
M  SMT   1 CH2COOEt
M  SBV   1  15   -0.6389   -0.6469
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  6  19  20  21  22  23  24
M  SBL   2  1  21
M  SMT   2 ^Ph
M  SBV   2  21    0.6410   -0.6410
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  6  25  26  27  28  29  30
M  SBL   3  1  28
M  SMT   3 Ph
M  SBV   3  28    0.0003    0.8240
M  END
>  <MOL_ID>
molbank-2011-M743-s001-mod

>  <DOI>
10.3390/M743

$$$$

File : molbank-2011-M742-s001.mol

 22 24  0  0  0  0  0  0  0  0  1 V2000
   11.1990   -6.2895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1990   -7.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0470   -5.6245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0470   -8.2845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8953   -6.2895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8953   -7.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4638   -5.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2455   -6.9545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4640   -8.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8750   -9.2953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1760   -9.5718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9852  -10.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5870  -10.8367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3962  -11.5486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6971  -11.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8748   -4.6136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1082  -13.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5755   -6.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2406   -8.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5706   -8.1061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2355   -6.9543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2356   -9.2580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  1  1  0  0  0  0
  2  1  2  0  0  0  0
  8  7  1  0  0  0  0
  9  2  1  0  0  0  0
  9  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12 10  2  0  0  0  0
 13 11  2  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 15 14  2  0  0  0  0
  9 10  1  0  0  0  0
  7 16  2  0  0  0  0
 15 17  1  0  0  0  0
  8 18  1  0  0  0  0
 18 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 20  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2011-M742-s001

>  <DOI>
10.3390/M742

$$$$

File : molbank-2011-M742-s001-mod.mol

 22 24  0  0  0  0  0  0  0  0  1 V2000
   -0.0184    1.5073    0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1364    2.2335    0.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5326    1.6680    0.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3774   -0.5121    0.4360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4641    0.1938   -0.3708 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1431    2.3997    0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7388    3.6850    0.0161 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7315    3.6830    0.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2712    4.3770   -1.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4157    5.1470   -1.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6187    4.2481   -2.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9076    5.7882   -2.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1106    4.8894   -3.5232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2548    5.6598   -3.4327 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3029    2.0341   -0.0094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7916    6.3580   -4.6556 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6047    4.8668    0.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8916    5.2876   -1.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7823    6.5033   -1.4285 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1498    6.9837   -0.3826 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1673    7.0523   -2.5913 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  1  1  0  0  0  0
  2  1  2  0  0  0  0
  8  7  1  0  0  0  0
  9  2  1  0  0  0  0
  9  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12 10  2  0  0  0  0
 13 11  2  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 15 14  2  0  0  0  0
  9 10  1  0  0  0  0
  7 16  2  0  0  0  0
 15 17  1  0  0  0  0
  8 18  1  0  0  0  0
 18 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 20  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2011-M742-s001-mod

>  <DOI>
10.3390/M742

$$$$

File : molbank-2011-M741-s001.mol

 24 25  0  0  0  0  0  0  0  0999 V2000
   -3.0145   -0.6557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0145   -1.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2996   -1.8932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5892   -1.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5892   -0.6557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2996   -0.2453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8741   -1.8932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1614   -1.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1615   -0.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8741   -0.2453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5505   -0.2444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2623   -0.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2623   -1.4774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0274   -0.2428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4385    0.4692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0274    1.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9773   -0.2425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6893   -0.6535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5505    0.5779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7265   -1.8918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4385   -1.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4385   -0.9548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4385    1.8932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2053    1.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 14 15  1  0
 15 16  1  0
 12 17  1  0
 14 18  2  0
 17 18  1  0
 11 19  1  0
  2 20  1  0
 20 21  1  0
 14 22  1  0
 16 23  1  0
 16 24  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  17  18
M  SBL   1  2  17  18
M  SMT   1 NHN
M  SBV   1  17   -0.7150   -0.4129
M  SBV   1  18    1.3381    0.4108
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  1  19
M  SBL   2  1  20
M  SMT   2 Me
M  SBV   2  20    0.0000   -0.8224
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  2  20  21
M  SBL   3  1  21
M  SMT   3 ^OMe
M  SBV   3  21    0.7120    0.4111
M  STY  1   4 SUP
M  SLB  1   4   4
M  SAL   4  1  22
M  SBL   4  1  23
M  SMT   4 Me
M  SBV   4  23   -0.4111    0.7120
M  STY  1   5 SUP
M  SLB  1   5   5
M  SAL   5  1  23
M  SBL   5  1  24
M  SMT   5 Me
M  SBV   5  24   -0.4111   -0.7120
M  STY  1   6 SUP
M  SLB  1   6   6
M  SAL   6  1  24
M  SBL   6  1  25
M  SMT   6 ^Me
M  SBV   6  25    0.8221    0.0000
M  END
>  <MOL_ID>
molbank-2011-M741-s001

>  <DOI>
10.3390/M741

$$$$

File : molbank-2011-M741-s001-mod.mol

 24 25  0  0  0  0  0  0  0  0999 V2000
    0.2520    1.5675   -1.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2263    0.1700   -1.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3793   -0.5491   -1.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6072    0.1229   -0.8927 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6308    1.5400   -0.9262 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4251    2.2478   -1.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8142   -0.5831   -0.7475 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9858    0.1009   -0.6414 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0088    1.4941   -0.6740 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8604    2.2110   -0.8137 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3252    2.2176   -0.5526 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9720    1.8666    0.7625 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4184    1.1039    1.5262 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8524    2.6525    2.6667 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4263    3.7599    1.8210 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7514    5.0833    2.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1655    2.4001    1.0901 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7668    2.0738    2.3127 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2451    1.7988   -1.7012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9613   -0.4814   -1.2522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1326    0.3245   -1.3952 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5565    2.2262    3.9291 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1197    5.4636    3.6227 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2262    6.1796    1.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 14 15  1  0
 15 16  1  0
 12 17  1  0
 14 18  2  0
 17 18  1  0
 11 19  1  0
  2 20  1  0
 20 21  1  0
 14 22  1  0
 16 23  1  0
 16 24  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  17  18
M  SBL   1  2  17  18
M  SMT   1 NHN
M  SBV   1  17   -0.7150   -0.4129
M  SBV   1  18    1.3381    0.4108
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  1  19
M  SBL   2  1  20
M  SMT   2 Me
M  SBV   2  20    0.0000   -0.8224
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  2  20  21
M  SBL   3  1  21
M  SMT   3 ^OMe
M  SBV   3  21    0.7120    0.4111
M  STY  1   4 SUP
M  SLB  1   4   4
M  SAL   4  1  22
M  SBL   4  1  23
M  SMT   4 Me
M  SBV   4  23   -0.4111    0.7120
M  STY  1   5 SUP
M  SLB  1   5   5
M  SAL   5  1  23
M  SBL   5  1  24
M  SMT   5 Me
M  SBV   5  24   -0.4111   -0.7120
M  STY  1   6 SUP
M  SLB  1   6   6
M  SAL   6  1  24
M  SBL   6  1  25
M  SMT   6 ^Me
M  SBV   6  25    0.8221    0.0000
M  END
>  <MOL_ID>
molbank-2011-M741-s001-mod

>  <DOI>
10.3390/M741

$$$$

File : molbank-2011-M740-s001.mol

 39 45  0  0  0  0  0  0  0  0999 V2000
    2.0682   -0.2462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3546   -0.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6413   -0.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6384    0.5730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3519    0.9857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0682    0.5759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0720   -0.6645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1551   -1.4839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8283   -0.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0060    0.4727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5354   -1.9280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1235   -2.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3155   -3.0711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6707   -2.3779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4986   -1.8964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0031   -1.6444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3957   -0.9855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2149   -2.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8684   -2.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5072   -3.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2292   -3.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5987   -2.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0372   -2.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1972   -2.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8132   -2.6872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1541   -3.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4036   -3.4522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7786    0.9884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7765    1.8106    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9543    1.8086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5987    1.8126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7745    2.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3519    1.8078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6399    2.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6399    3.0411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0722    3.4522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7843    3.0411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7843    2.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0722    1.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  3  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  8 11  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 12 16  1  0
 15 17  1  0
 15 18  1  0
 12 19  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 18 23  1  0
 14 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 13 27  1  0
 16 17  1  0
 16  8  1  0
 17  9  1  0
  6 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  2  0
 29 32  1  0
  5 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 34 39  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  5  28  29  30  31  32
M  SBL   1  1  33
M  SMT   1 NHSO2Me
M  SBV   1  33   -0.7104   -0.4125
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  7  33  34  35  36  37  38  39
M  SBL   2  1  38
M  SMT   2 OPh
M  SBV   2  38    0.0000   -0.8221
M  END
>  <MOL_ID>
molbank-2011-M740-s001

>  <DOI>
10.3390/M740

$$$$

File : molbank-2011-M740-s001-mod.mol

 39 45  0  0  0  0  0  0  0  0999 V2000
    1.9428    1.3710    0.9593 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8689   -0.0086    0.9771 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1224   -0.6782    0.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4488    0.0371   -0.9632 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5214    1.4198   -0.9831 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2709    2.0900   -0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0491   -2.0798    0.0378 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0889   -2.7426    0.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1104   -2.8646   -0.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2330   -2.4760   -0.4298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1655   -2.2320    0.5026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1229   -4.8365    1.6157 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7714   -4.0877    2.5909 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1322   -4.1648    2.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4638   -4.9825    1.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1826   -4.2304    0.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6854   -4.3139   -0.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7910   -6.3284    1.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4306   -6.2517    1.5698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3015   -7.3836    1.7897 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3339   -8.6163    1.7167 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6837   -8.6924    1.4265 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4223   -7.5374    1.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0525   -3.5407    3.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6087   -2.8256    4.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2587   -2.7484    4.4858 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3282   -3.3848    3.6748 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3458    3.4888   -0.0358 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7495    4.2484    0.4057 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4890    5.6266    0.1776 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0161    3.7599    1.7132 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9867    3.6315   -0.7688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1375    2.1225   -1.9429 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5469    2.4650   -3.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0486    3.2738   -4.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6494    3.6204   -5.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9402    3.1618   -5.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5360    2.3557   -4.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8447    2.0112   -3.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  3  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  8 11  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 12 16  1  0
 15 17  1  0
 15 18  1  0
 12 19  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 18 23  1  0
 14 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 13 27  1  0
 16 17  1  0
 16  8  1  0
 17  9  1  0
  6 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  2  0
 29 32  1  0
  5 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 34 39  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  5  28  29  30  31  32
M  SBL   1  1  33
M  SMT   1 NHSO2Me
M  SBV   1  33   -0.7104   -0.4125
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  7  33  34  35  36  37  38  39
M  SBL   2  1  38
M  SMT   2 OPh
M  SBV   2  38    0.0000   -0.8221
M  END
>  <MOL_ID>
molbank-2011-M740-s001-mod

>  <DOI>
10.3390/M740

$$$$

File : molbank-2011-M739-s001.mol

 37 38  0  0  0  0  0  0  0  0999 V2000
    3.2157   -0.8272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2157   -1.6524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4983   -0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4983   -2.0629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7851   -0.8272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7851   -1.6524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4983    0.4126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9289   -0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6463   -0.8272    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3595   -0.4126    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7851    0.8231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719   -2.0629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3545   -1.6524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3587   -2.0629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719   -1.6524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7893   -2.0629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5025   -1.6524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2198   -2.0629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9331   -1.6524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6463   -2.0629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3636   -1.6524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0769   -2.0629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7901   -1.6524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5074   -2.0629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2207   -1.6524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9339   -2.0629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7700   -1.1300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9448    0.3006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0727   -0.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7901   -0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5033   -0.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5033    0.8272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7901    1.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0727    0.8272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2207    1.2378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2207    2.0629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9339    0.8272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  2  0
  2  4  2  0
  3  5  1  0
  4  6  1  0
  5  6  2  0
  3  7  1  0
  1  8  1  0
  8  9  2  0
  9 10  1  0
  7 11  1  0
  6 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 10 27  2  0
 10 28  2  0
 10 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 29 34  1  0
 32 35  1  0
 35 36  1  0
 35 37  1  0
M  END
>  <MOL_ID>
molbank-2011-M739-s001

>  <DOI>
10.3390/M739

$$$$

File : molbank-2011-M739-s001-mod.mol

 37 38  0  0  0  0  0  0  0  0999 V2000
   -0.0169    1.3929    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1921    2.1021    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2060   -0.6748   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3939    1.4110   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3985    0.0299   -0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1863    3.4591    0.0089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3007    2.1167    0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3139    3.4109    0.0268 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7564    4.2241    0.0381 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1928    3.8480    0.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7085   -0.7147   -0.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1389   -0.9595   -1.4834 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4690   -1.7155   -1.4991 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8994   -1.9602   -2.9468 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2295   -2.7162   -2.9626 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6599   -2.9610   -4.4102 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9900   -3.7170   -4.4260 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4204   -3.9617   -5.8736 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7505   -4.7177   -5.8894 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1809   -4.9625   -7.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5110   -5.7185   -7.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9414   -5.9632   -8.8005 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2714   -6.7192   -8.8162 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7019   -6.9640  -10.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0319   -7.7200  -10.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3792    3.9537   -1.2102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3674    3.9402    1.2892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3842    5.9464    0.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2441    6.6271   -1.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9524    7.9770   -1.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7996    8.6509    0.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9410    7.9639    1.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2383    6.6153    1.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5041   10.0160    0.0636 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4053   10.4945   -0.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3976   10.4855    0.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  2  0
  2  4  2  0
  3  5  1  0
  4  6  1  0
  5  6  2  0
  3  7  1  0
  1  8  1  0
  8  9  2  0
  9 10  1  0
  7 11  1  0
  6 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 10 27  2  0
 10 28  2  0
 10 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 29 34  1  0
 32 35  1  0
 35 36  1  0
 35 37  1  0
M  END
>  <MOL_ID>
molbank-2011-M739-s001-mod

>  <DOI>
10.3390/M739

$$$$

File : molbank-2011-M738-s001.mol

 43 45  0  0  0  0  0  0  0  0  1 V2000
    4.3715   -3.3790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8314  -14.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4685  -12.5143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5895  -14.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4685  -15.5594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9523  -12.5143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1943  -12.5143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3152  -10.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5571  -10.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6781   -9.4692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9200   -9.4692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0409   -7.9466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.6422  -20.1305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   48.3115  -15.5594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3674  -14.0481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.4881  -15.5594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3674  -17.0834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   45.6746  -14.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.5539  -15.5594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.9171  -14.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.6746  -17.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.0377  -15.5594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.9171  -17.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.6422  -17.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.7629  -18.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.7629  -15.5594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0043  -18.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0043  -15.5594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1260  -17.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.2791  -15.5594    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   40.3998  -17.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7434  -15.5594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8640  -14.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8640  -17.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1054  -14.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1054  -17.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2261  -15.5594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2829   -7.9466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4038   -6.4241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6457   -6.4241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7667   -4.9015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0086   -4.9015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1295   -3.3790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0
  3  4  2  0  0  0  0
  2  4  1  0  0  0  0
  6  2  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 19 18  1  0  0  0  0
 20 18  2  0  0  0  0
 21 19  2  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 23 22  2  0  0  0  0
 25 24  1  0  0  0  0
 26 24  2  0  0  0  0
 27 25  2  0  0  0  0
 28 26  1  0  0  0  0
 29 27  1  0  0  0  0
 29 28  2  0  0  0  0
 30 31  2  0  0  0  0
 24 31  1  0  0  0  0
 22 30  1  0  0  0  0
 17 29  1  0  0  0  0
 16 17  1  0  0  0  0
 15 16  2  0  0  0  0
 33 32  1  0  0  0  0
 34 32  2  0  0  0  0
 35 33  2  0  0  0  0
 36 34  1  0  0  0  0
 37 35  1  0  0  0  0
 37 36  2  0  0  0  0
 16 32  1  0  0  0  0
 14 19  1  0  0  0  0
 13 25  1  0  0  0  0
  5 37  1  0  0  0  0
 38 12  1  0  0  0  0
 39 38  1  0  0  0  0
 40 39  1  0  0  0  0
 41 40  1  0  0  0  0
 42 41  1  0  0  0  0
 43 42  1  0  0  0  0
  1 43  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2011-M738-s001

>  <DOI>
10.3390/M738

$$$$

File : molbank-2011-M738-s001-mod.mol

 43 45  0  0  0  0  0  0  0  0  1 V2000
    0.9918    1.6910    0.3132 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2064  -12.6259   -8.8048 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8077  -14.7329   -7.8283 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223  -14.1328   -8.7916 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6975  -14.8087   -9.8504 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6205  -12.1105   -7.4888 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6043  -10.5807   -7.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0184  -10.0652   -6.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0022   -8.5354   -6.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4164   -8.0199   -4.8836 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4002   -6.4901   -4.8971 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8143   -5.9747   -3.5810 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8803  -25.0710  -11.5241 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2568  -32.8665  -10.2971 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0313  -21.0594   -9.4402 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0362  -20.3806   -9.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2316  -20.9675   -9.1560 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2230  -30.6885  -10.9670 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2288  -31.3597  -10.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1910  -29.3095  -10.9682 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2088  -30.6541   -9.6188 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1769  -28.5907  -10.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1891  -29.2749   -9.6117 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3242  -25.0999   -9.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0831  -24.3964  -10.3641 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5326  -24.3952   -7.9814 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0536  -23.0133  -10.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5009  -23.0193   -7.9828 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2615  -22.3250   -9.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1515  -27.2224  -10.2860 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3515  -26.5683   -9.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9476  -18.9142   -9.4954 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7088  -18.3035   -9.7100 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1015  -18.1311   -9.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6298  -16.9337   -9.8275 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0136  -16.7620   -9.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7797  -16.1587   -9.7335 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7981   -4.4448   -3.5945 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2122   -3.9294   -2.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1960   -2.3995   -2.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6101   -1.8841   -0.9759 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5939   -0.3542   -0.9894 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0080    0.1612    0.3267 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0
  3  4  2  0  0  0  0
  2  4  1  0  0  0  0
  6  2  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 19 18  1  0  0  0  0
 20 18  2  0  0  0  0
 21 19  2  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 23 22  2  0  0  0  0
 25 24  1  0  0  0  0
 26 24  2  0  0  0  0
 27 25  2  0  0  0  0
 28 26  1  0  0  0  0
 29 27  1  0  0  0  0
 29 28  2  0  0  0  0
 30 31  2  0  0  0  0
 24 31  1  0  0  0  0
 22 30  1  0  0  0  0
 17 29  1  0  0  0  0
 16 17  1  0  0  0  0
 15 16  2  0  0  0  0
 33 32  1  0  0  0  0
 34 32  2  0  0  0  0
 35 33  2  0  0  0  0
 36 34  1  0  0  0  0
 37 35  1  0  0  0  0
 37 36  2  0  0  0  0
 16 32  1  0  0  0  0
 14 19  1  0  0  0  0
 13 25  1  0  0  0  0
  5 37  1  0  0  0  0
 38 12  1  0  0  0  0
 39 38  1  0  0  0  0
 40 39  1  0  0  0  0
 41 40  1  0  0  0  0
 42 41  1  0  0  0  0
 43 42  1  0  0  0  0
  1 43  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2011-M738-s001-mod

>  <DOI>
10.3390/M738

$$$$

File : molbank-2011-M737-s001.mol

 19 21  0  0  0  0  0  0  0  0999 V2000
   -2.7184    0.7332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7184   -0.0918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0734   -0.6062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2691   -0.4226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9111    0.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2691    1.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0734    1.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6728   -0.9927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0537   -0.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0936    0.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8304   -0.8801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4597   -0.3466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3124    0.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5358    0.7434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9417    0.9986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7184    0.7203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7944    1.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5711    1.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7836   -1.8103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  1  1  0
  4  8  1  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 10  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
  8 19  1  0
M  END
>  <MOL_ID>
molbank-2011-M737-s001

>  <DOI>
10.3390/M737

$$$$

File : molbank-2011-M737-s001-mod.mol

 19 21  0  0  0  0  0  0  0  0999 V2000
   -0.0186    1.5219    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167   -0.5068    0.7850 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3999   -0.6353   -0.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7899    0.2976   -1.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1166    1.6227   -1.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4036    2.0766   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2407   -1.7148   -0.2167 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2168   -1.4905   -1.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9784   -0.2173   -1.7103 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2955   -2.2397   -1.6202 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1156   -1.7284   -2.6016 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8779   -0.4704   -3.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8237    0.2819   -2.7034 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7895    0.0694   -4.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8810   -0.9581   -4.5165 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9786    0.3453   -5.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4343    1.3690   -3.7244 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1600   -2.5191    0.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  1  1  0
  4  8  1  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 10  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
  8 19  1  0
M  END
>  <MOL_ID>
molbank-2011-M737-s001-mod

>  <DOI>
10.3390/M737

$$$$

File : molbank-2011-M736-s001.mol

 24 27  0  0  0  0  0  0  0  0999 V2000
    5.4479   -5.8236    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7596   -8.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5646   -7.9751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7782   -7.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1830   -7.6135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3997   -6.8180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1947   -6.6066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4090   -5.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8134   -6.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0263   -5.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8295   -5.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0441   -4.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4565   -3.8424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6464   -4.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4388   -4.8658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0122   -6.4232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7743   -7.2082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3138   -6.0371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5886   -6.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4088   -6.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6507   -6.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9727   -5.5345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9004   -7.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1090   -7.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0  0  0  0
  3  4  1  0  0  0  0
 12 13  2  0  0  0  0
  6  7  1  0  0  0  0
 13 14  1  0  0  0  0
  4  7  2  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
  9 16  1  0  0  0  0
  7  8  1  0  0  0  0
 16  1  2  0  0  0  0
  8 11  2  0  0  0  0
 16 17  1  0  0  0  0
 18 19  2  0  0  0  0
  2  3  2  0  0  0  0
 10  9  2  0  0  0  0
  9  6  1  0  0  0  0
  6  5  2  0  0  0  0
  5  2  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
 19 20  1  0  0  0  0
 10 11  1  0  0  0  0
 20 23  1  0  0  0  0
 19 24  1  0  0  0  0
 21  1  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2011-M736-s001

>  <DOI>
10.3390/M736

$$$$

File : molbank-2011-M736-s001-mod.mol

 24 27  0  0  0  0  0  0  0  0999 V2000
    1.1456   -0.6412    0.0867 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7155    1.9802    0.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9096    1.2626    0.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9249   -0.0960    0.0838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5072    1.3547    0.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4524   -0.0481    0.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7053   -0.8052    0.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6862   -2.2009    0.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2145   -0.7287    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2058   -2.1415   -0.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4683   -2.8826   -0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4259   -4.2928   -0.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2242   -4.9266   -0.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0246   -4.2185   -0.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0013   -2.8580   -0.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0115    1.0732   -0.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6213    1.7016    0.0092 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4125    0.6702    0.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5883   -0.4691    0.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3058    0.0499    0.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4551    1.3854   -0.0094 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0025   -1.9135    0.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9185    0.6936    0.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0  0  0  0
  3  4  1  0  0  0  0
 12 13  2  0  0  0  0
  6  7  1  0  0  0  0
 13 14  1  0  0  0  0
  4  7  2  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
  9 16  1  0  0  0  0
  7  8  1  0  0  0  0
 16  1  2  0  0  0  0
  8 11  2  0  0  0  0
 16 17  1  0  0  0  0
 18 19  2  0  0  0  0
  2  3  2  0  0  0  0
 10  9  2  0  0  0  0
  9  6  1  0  0  0  0
  6  5  2  0  0  0  0
  5  2  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
 19 20  1  0  0  0  0
 10 11  1  0  0  0  0
 20 23  1  0  0  0  0
 19 24  1  0  0  0  0
 21  1  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2011-M736-s001-mod

>  <DOI>
10.3390/M736

$$$$

File : molbank-2011-M735-s001.mol

 30 31  0  0  0  0  0  0  0  0  1 V2000
   19.2138   -9.1866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8788   -8.0348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.8638   -9.1866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1839   -9.1866    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   29.1889   -8.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8539   -9.1866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8589   -8.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1889  -10.3384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1938   -9.1866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8589  -10.3384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2038   -6.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8688   -8.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8738   -6.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2038   -9.1866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2088   -8.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8738   -9.1866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1988   -8.0348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8788  -10.3384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8838   -9.1866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2188   -8.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8888   -8.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2237   -6.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8937   -6.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2287   -5.7312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8987   -5.7312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2337   -4.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9037   -4.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2387   -3.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9087   -3.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8489   -8.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  2  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 10  9  2  0  0  0  0
  4  6  1  0  0  0  0
  3  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13 11  2  0  0  0  0
 14 12  2  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 16 15  2  0  0  0  0
 12 17  1  0  0  0  0
  3 17  2  0  0  0  0
  2 15  1  0  0  0  0
  1  2  1  0  0  0  0
  1 18  2  0  0  0  0
 19  1  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30  4  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2011-M735-s001

>  <DOI>
10.3390/M735

$$$$

File : molbank-2011-M735-s001-mod.mol

 30 31  0  0  0  0  0  0  0  0  1 V2000
   -0.0207    1.3378   -0.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0090   -3.5955   -1.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3660   -6.2434   -1.5982 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.6542   -6.0950   -1.9398 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7926   -5.4659   -1.4416 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4282   -5.4932   -1.8199 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6906   -4.2232   -0.8209 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3215   -4.2444   -1.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4681   -3.6150   -0.6972 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3147   -1.2427    0.8482 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6897   -1.8282   -0.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0832   -0.6349    0.9656 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8137   -1.7947   -1.4513 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2156   -0.6040   -0.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5842   -1.1848   -1.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9115   -2.4322   -0.4847 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0149    1.9586   -0.0793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3381    2.0696   -0.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0842    3.5776   -0.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4216    4.3206   -0.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1677    5.8286   -0.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5052    6.5715   -0.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2513    8.0796   -0.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5888    8.8225   -0.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3348   10.3306   -0.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6723   11.0735   -0.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4184   12.5816   -0.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7559   13.3245   -0.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4889   -5.0535   -0.8148 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  2  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 10  9  2  0  0  0  0
  4  6  1  0  0  0  0
  3  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13 11  2  0  0  0  0
 14 12  2  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 16 15  2  0  0  0  0
 12 17  1  0  0  0  0
  3 17  2  0  0  0  0
  2 15  1  0  0  0  0
  1  2  1  0  0  0  0
  1 18  2  0  0  0  0
 19  1  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30  4  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2011-M735-s001-mod

>  <DOI>
10.3390/M735

$$$$

File : molbank-2011-M734-s001.mol

 39 41  0  0  0  0  0  0  0  0999 V2000
    8.5431    2.9711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9556    2.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7181    2.9711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5431    1.5421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3056    2.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7181    1.5421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4986    2.0851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4124    1.2646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1660    0.9290    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8400    0.8521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8400    0.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1255    1.2646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1255   -0.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4111    0.8521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4111    0.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1255    2.0896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5545    1.2646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2689    0.8521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9834    1.2646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6979    0.8521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9834    2.0896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6979    0.0271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8855    2.6371    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4118    2.5017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6973   -0.3850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0996   -0.1715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6824   -0.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4785   -0.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0612   -1.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8573   -0.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4401   -1.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2362   -1.2799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8190   -1.8627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6151   -1.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1978   -2.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9939   -2.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5767   -2.6016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3728   -2.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9556   -2.9711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  2  0
  2  4  2  0
  3  5  1  0
  4  6  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  6  9  1  0
 10 11  1  0
 10 12  2  0
 11 13  2  0
 12 14  1  0
 13 15  1  0
 14 15  2  0
 12 16  1  0
 10 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 20 22  2  0
  8 20  1  0
  7 23  1  0
 16 24  1  0
 15 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
M  END
>  <MOL_ID>
molbank-2011-M734-s001

>  <DOI>
10.3390/M734

$$$$

File : molbank-2011-M734-s001-mod.mol

 39 41  0  0  0  0  0  0  0  0999 V2000
   -0.0168    1.3854    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1427    2.0949    0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1991   -0.6786   -0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3919    1.4296   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4055    0.0295   -0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6842    1.9817   -0.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6889    1.0971   -0.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0690   -0.5445   -0.0381 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.7397    0.2418   -0.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7128   -0.7602   -0.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1310    1.5877   -0.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0491   -0.4203   -0.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4778    1.9113   -0.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4310    0.9105   -0.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1937    2.5704   -0.0902 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3097   -0.1141   -0.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4084    0.8201   -0.0757 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0489    0.4818   -0.0641 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1131    1.4516   -0.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7811   -0.4505   -0.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4492    2.6215   -0.0467 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9593    3.6958   -0.0170 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.9336    2.8532    0.7971 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8944    1.2700   -0.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3714    1.3948   -1.6018 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8571    1.7598   -1.6197 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3342    1.8846   -3.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8199    2.2495   -3.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2969    2.3744   -4.5344 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7826    2.7393   -4.5524 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2597    2.8641   -6.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7454    3.2291   -6.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2224    3.3539   -7.4671 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7082    3.7188   -7.4850 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1852    3.8437   -8.9334 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6709    4.2086   -8.9514 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1479    4.3334  -10.3997 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6337    4.6984  -10.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  2  0
  2  4  2  0
  3  5  1  0
  4  6  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  6  9  1  0
 10 11  1  0
 10 12  2  0
 11 13  2  0
 12 14  1  0
 13 15  1  0
 14 15  2  0
 12 16  1  0
 10 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 20 22  2  0
  8 20  1  0
  7 23  1  0
 16 24  1  0
 15 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
M  END
>  <MOL_ID>
molbank-2011-M734-s001-mod

>  <DOI>
10.3390/M734

$$$$

File : molbank-2011-M733-s001.mol

 38 42  0  0  0  0  0  0  0  0  2 V2000
   18.6426  -11.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7948  -11.7889    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6471   -9.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9466  -11.1239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7989   -9.1361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.9381   -9.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4949   -9.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4908  -11.7882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0908  -11.7943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2421  -11.1296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0895   -9.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0864   -7.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2417   -9.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2382   -7.1504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3859   -9.1382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3855   -7.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0993  -13.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9474  -13.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2434  -13.7907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9478  -15.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2519  -15.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1001  -15.7817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1005  -17.1125    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   20.9487  -17.7775    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   23.2480  -17.7701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4869   -7.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4111   -7.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5723   -7.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8275   -5.7631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1582   -5.7627    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8237   -7.4427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1526   -7.4364    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.0445   -4.6902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7221   -4.8291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5912   -3.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9464   -3.7513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8074   -2.4004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4853   -2.5398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  3  7  2  0  0  0  0
  1  8  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 11  2  0  0  0  0
 14 12  2  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 16 15  2  0  0  0  0
  6 11  1  0  0  0  0
 18 17  1  0  0  0  0
 19 17  2  0  0  0  0
 20 18  2  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 22 21  2  0  0  0  0
  9 17  1  0  0  0  0
 24 23  1  0  0  0  0
 25 23  2  0  0  0  0
 22 23  1  0  0  0  0
 27 26  2  0  0  0  0
 28 26  1  0  0  0  0
 29 27  1  0  0  0  0
 30 28  2  0  0  0  0
 30 29  1  0  0  0  0
 28 31  1  0  0  0  0
 27 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 33  2  0  0  0  0
 36 34  2  0  0  0  0
 37 35  1  0  0  0  0
 38 36  1  0  0  0  0
 38 37  2  0  0  0  0
 29 33  1  0  0  0  0
  7 26  1  0  0  0  0
M  CHG  2  23   1  24  -1
M  END
>  <MOL_ID>
molbank-2011-M733-s001

>  <DOI>
10.3390/M733

$$$$

File : molbank-2011-M733-s001-mod.mol

 38 42  0  0  0  0  0  0  0  0  2 V2000
    1.7505   -1.5580    3.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1286   -1.8152    2.0957 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1307   -0.9936    3.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8049   -1.5415    0.8984 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7003   -0.7635    2.0686 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0606   -1.0284    0.9168 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8481   -0.6967    4.4823 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1970   -1.7764    4.3273 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2024   -1.7908   -0.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7368   -1.4547   -1.3192 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7376   -0.7552   -0.3536 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0792    0.5620   -0.7039 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0546   -1.8092   -1.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7201    0.8076   -1.8971 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6956   -1.5427   -2.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0285   -0.2395   -2.7521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1079   -2.4727   -0.3118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1721   -3.8664   -0.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2878   -1.7265   -0.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3988   -4.4968   -0.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5077   -2.3698   -0.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5640   -3.7513   -0.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8767   -4.4346   -0.3837 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.9338   -5.7493   -0.4376 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.9877   -3.7280   -0.3525 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1318   -0.1718    4.4385 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2756   -0.6686    3.6650 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6436    1.0098    5.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2941    0.1559    3.9336 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8911    1.1497    4.8249 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8627    1.8933    6.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3020   -2.0496    2.6133 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.5817    0.0379    3.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3206    1.1769    3.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1251   -1.2185    3.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5924    1.0570    2.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3975   -1.3315    2.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1306   -0.1954    2.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  3  7  2  0  0  0  0
  1  8  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 11  2  0  0  0  0
 14 12  2  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 16 15  2  0  0  0  0
  6 11  1  0  0  0  0
 18 17  1  0  0  0  0
 19 17  2  0  0  0  0
 20 18  2  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 22 21  2  0  0  0  0
  9 17  1  0  0  0  0
 24 23  1  0  0  0  0
 25 23  2  0  0  0  0
 22 23  1  0  0  0  0
 27 26  2  0  0  0  0
 28 26  1  0  0  0  0
 29 27  1  0  0  0  0
 30 28  2  0  0  0  0
 30 29  1  0  0  0  0
 28 31  1  0  0  0  0
 27 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 33  2  0  0  0  0
 36 34  2  0  0  0  0
 37 35  1  0  0  0  0
 38 36  1  0  0  0  0
 38 37  2  0  0  0  0
 29 33  1  0  0  0  0
  7 26  1  0  0  0  0
M  CHG  2  23   1  24  -1
M  END
>  <MOL_ID>
molbank-2011-M733-s001-mod

>  <DOI>
10.3390/M733

$$$$

File : molbank-2011-M732-s001.mol

 35 36  0  0  0  0  0  0  0  0  1 V2000
   25.4274  -13.8778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0975  -13.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0748  -15.0395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4151  -14.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3924  -16.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0625  -16.1609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4046  -15.0598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3942  -15.1204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0643  -15.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0416  -16.2821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3819  -16.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3592  -17.4237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0293  -17.4035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0521  -16.2215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.3714  -16.3023    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   20.1819  -13.8285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1769  -12.6767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5119  -13.8285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1769  -14.9803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5169  -12.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1869  -12.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5219  -11.5249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1919  -11.5249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5269  -10.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1969  -10.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5319   -9.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2019   -9.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5369   -8.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2069   -8.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5419   -6.9176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2119   -6.9176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5469   -5.7658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2169   -5.7658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5519   -4.6140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2219   -4.6140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  3  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  8  2  0  0  0  0
 11  9  2  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 13 12  2  0  0  0  0
 11 14  1  0  0  0  0
 14  7  2  0  0  0  0
 10 15  1  0  0  0  0
 18 19  1  0  0  0  0
 17 18  2  0  0  0  0
 16 18  1  0  0  0  0
 20 16  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
  4 19  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2011-M732-s001

>  <DOI>
10.3390/M732

$$$$

File : molbank-2011-M732-s001-mod.mol

 35 36  0  0  0  0  0  0  0  0  1 V2000
    1.4399    1.2962   -1.4417 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4644   -0.0768   -1.3378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1495    2.0754   -0.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2013   -0.6885   -0.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8853    1.4548    0.9090 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9119    0.0811    1.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1225    3.5425   -0.4221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2323    7.7327    1.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2133    6.3574    1.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7759    8.3933    0.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8266    5.6312    0.5295 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8097    7.6797   -0.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8409    6.3041   -0.1555 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8517    4.2664    0.6275 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7378   10.4826    0.1820 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.5148   -4.1441   -0.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4269   -1.9721   -0.2197 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234   -2.6403   -0.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2267   -2.0428   -0.0206 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9796   -4.5630   -0.3133 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0724   -6.0898   -0.3473 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5373   -6.5088   -0.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6301   -8.0356   -0.5216 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0949   -8.4545   -0.6619 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1877   -9.9813   -0.6959 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6525  -10.4002   -0.8362 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7453  -11.9270   -0.8702 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2101  -12.3459   -1.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3029  -13.8727   -1.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7678  -14.2916   -1.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8606  -15.8184   -1.2187 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3254  -16.2374   -1.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4182  -17.7642   -1.3930 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8830  -18.1831   -1.5334 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9758  -19.7099   -1.5673 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  3  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  8  2  0  0  0  0
 11  9  2  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 13 12  2  0  0  0  0
 11 14  1  0  0  0  0
 14  7  2  0  0  0  0
 10 15  1  0  0  0  0
 18 19  1  0  0  0  0
 17 18  2  0  0  0  0
 16 18  1  0  0  0  0
 20 16  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
  4 19  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2011-M732-s001-mod

>  <DOI>
10.3390/M732

$$$$

File : molbank-2011-M731-s001.mol

 33 37  0  0  0  0  0  0  0  0  1 V2000
   17.9812   -6.9023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3106   -6.9023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5736   -8.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7181   -8.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6459   -8.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2012   -5.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6459  -10.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7979  -10.9342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9408  -10.2695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7420   -4.6155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9621   -3.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8808   -5.9629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6413   -3.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1008   -4.8906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9764   -8.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3060   -8.5775    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   22.0932  -10.9342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2452  -10.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0932  -12.2640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7979  -12.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8611  -13.0436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7256  -13.0436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4536  -14.3112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1332  -14.3112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1183  -15.4632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4536  -16.6152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4685  -15.4632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1332  -16.6152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5406   -8.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5406  -10.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3972   -8.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3972  -10.9342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2452   -8.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  3  2  0  0  0  0
  5  4  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  9  8  1  0  0  0  0
  6 10  1  0  0  0  0
 11 10  2  0  0  0  0
 12  6  2  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 14 13  2  0  0  0  0
  4 15  1  0  0  0  0
  3 16  1  0  0  0  0
  9 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 21 20  2  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
  8 20  1  0  0  0  0
 25 23  1  0  0  0  0
 24 23  2  0  0  0  0
 26 25  2  0  0  0  0
 27 24  1  0  0  0  0
 28 26  1  0  0  0  0
 28 27  2  0  0  0  0
 30 29  1  0  0  0  0
 31 29  2  0  0  0  0
 32 30  2  0  0  0  0
 33 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  2  0  0  0  0
M  END
>  <MOL_ID>
molbank-2011-M731-s001

>  <DOI>
10.3390/M731

$$$$

File : molbank-2011-M731-s001-mod.mol

 33 37  0  0  0  0  0  0  0  0  1 V2000
   -0.0235    1.2979   -0.0020 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0279   -0.0970   -0.1128 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2599    1.7187    0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2055   -0.5237   -0.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0624    0.5969   -0.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1574    2.1191    0.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5342    0.5737   -0.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2214    1.3848   -0.8992 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5332    2.2463   -1.7611 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964    1.7873   -0.6622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4125    2.5984   -0.5995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1461    3.2632    0.8459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3963    3.7402    0.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2654    4.0703    0.9045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6403   -1.9621   -0.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8008    3.3633    0.1594 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8037    3.5667   -1.7517 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0006    4.4915   -2.5790 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7082    3.9970   -1.0625 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6908    1.3616   -0.9026 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4368    0.5534   -0.1830 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4923    2.1762   -1.6617 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7453    0.7976   -0.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8020    1.8362   -1.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9352    0.2409    0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1369    0.7083   -0.4034 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0326    2.2965   -1.8272 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1925    1.7329   -1.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4961    6.2243   -4.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5248    6.7173   -3.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2194    4.8687   -4.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2781    5.8596   -2.5715 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9651    4.0001   -3.3757 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  3  2  0  0  0  0
  5  4  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  9  8  1  0  0  0  0
  6 10  1  0  0  0  0
 11 10  2  0  0  0  0
 12  6  2  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 14 13  2  0  0  0  0
  4 15  1  0  0  0  0
  3 16  1  0  0  0  0
  9 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 21 20  2  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
  8 20  1  0  0  0  0
 25 23  1  0  0  0  0
 24 23  2  0  0  0  0
 26 25  2  0  0  0  0
 27 24  1  0  0  0  0
 28 26  1  0  0  0  0
 28 27  2  0  0  0  0
 30 29  1  0  0  0  0
 31 29  2  0  0  0  0
 32 30  2  0  0  0  0
 33 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  2  0  0  0  0
M  END
>  <MOL_ID>
molbank-2011-M731-s001-mod

>  <DOI>
10.3390/M731

$$$$

File : molbank-2011-M730-s001.mol

 16 18  0  0  0  0  0  0  0  0  1 V2000
    7.0273    0.6250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0273    2.8472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1029    2.8472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0651    2.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0651    1.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1029    0.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1784    0.6250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1406    1.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1406    2.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1784    2.8472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2539    2.8472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2161    2.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2161    1.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2539    0.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2916    1.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2916    2.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0
  1  5  1  0
  8  6  1  0
  6  5  2  0
  5  4  1  0
  4  3  2  0
  3  9  1  0
 12 10  1  0
 10  9  2  0
  9  8  1  0
  8  7  2  0
  7 13  1  0
 16 15  1  0
 15 14  2  0
 14 13  1  0
 13 12  2  0
 12 11  1  0
 11 16  2  0
M  END
>  <MOL_ID>
molbank-2011-M730-s001

>  <DOI>
10.3390/M730

$$$$

File : molbank-2011-M730-s001-mod.mol

 16 18  0  0  0  0  0  0  0  0  1 V2000
   -0.0168    1.3892    0.0097 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4180   -0.0002    0.0247 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2528   -2.0725    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2196   -0.7109    0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1990   -0.6538   -0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3807   -2.7232   -0.0358 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2277   -2.0639   -0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0446   -2.8000   -0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0480   -4.1283   -0.0215 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1401   -6.1980   -0.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1073   -4.7879   -0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3766   -4.0536   -0.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5825   -4.7851   -0.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5436   -6.1425   -0.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3361   -6.8411   -0.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0
  1  5  1  0
  8  6  1  0
  6  5  2  0
  5  4  1  0
  4  3  2  0
  3  9  1  0
 12 10  1  0
 10  9  2  0
  9  8  1  0
  8  7  2  0
  7 13  1  0
 16 15  1  0
 15 14  2  0
 14 13  1  0
 13 12  2  0
 12 11  1  0
 11 16  2  0
M  END
>  <MOL_ID>
molbank-2011-M730-s001-mod

>  <DOI>
10.3390/M730

$$$$

File : molbank-2011-M729-s001.mol

 38 45  0  0  0  0  0  0  0  0999 V2000
   -2.2179    1.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8405    1.1594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6831    0.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9030    0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2804    0.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4378    1.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6142    0.4035    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.3601   -0.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4625   -0.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7321    0.3975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3307    0.5935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9237    0.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7169    0.2468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9171    1.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3240    1.6207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5308    1.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3057   -0.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1483   -1.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3682   -1.2702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7456   -0.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0858    0.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6962   -0.5481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5510   -1.2742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7709   -1.5428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6206    1.4280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2432    0.8867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7235   -0.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3165   -1.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1098   -1.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3099   -0.3267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7028   -1.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4960   -1.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6962   -0.6734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1031   -0.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3033    0.7004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7103    1.2740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0578    0.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0779    1.4848    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 11  2  0
  3 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20  4  1  0
 17 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 18  1  0
  2 25  1  0
 25 26  2  0
 26 21  1  0
 12 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 13  1  0
 29 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 30  1  0
 34 35  1  0
 35 36  2  0
 36 14  1  0
  7 37  2  0
 10 37  1  0
M  CHG  2   7   1  38  -1
M  END
>  <MOL_ID>
molbank-2011-M729-s001

>  <DOI>
10.3390/M729

$$$$

File : molbank-2011-M729-s001-mod.mol

 38 45  0  0  0  0  0  0  0  0999 V2000
   -0.0158    1.3109    0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2977   -0.7068   -0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4304   -0.0449   -0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4069    1.4276   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2524    2.0621    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5676    2.1267   -0.0196 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.6152    1.9279    0.8072 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5649    2.8250    0.4754 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0840    3.5593   -0.5494 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7336    4.5705   -1.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3517    5.6513   -0.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9773    6.6228   -1.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0728    6.6528   -2.4807 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5197    5.6862   -3.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8196    4.5882   -2.4898 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2973   -2.1792   -0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4297   -2.8414   -0.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7040   -2.1030   -0.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7043   -0.7838   -0.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0014   -2.8814   -0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0170   -4.1965   -0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2508   -4.9481   -0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4056   -4.3139   -0.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2430   -0.7865    0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2433   -2.0985    0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2775    5.6576    1.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8368    6.6354    1.7686 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5374    7.7241    1.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6024    7.7137   -0.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1680    8.8262    1.8125 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7879    9.7870    1.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8552    9.7685   -0.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2948    8.7845   -0.9831 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3413    8.7331   -2.4520 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7840    7.7612   -3.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8711    3.1182   -0.8418 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8552   14.7870    6.8125 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 11  2  0
  3 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20  4  1  0
 17 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 18  1  0
  2 25  1  0
 25 26  2  0
 26 21  1  0
 12 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 13  1  0
 29 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 30  1  0
 34 35  1  0
 35 36  2  0
 36 14  1  0
  7 37  2  0
 10 37  1  0
M  CHG  2   7   1  38  -1
M  END
>  <MOL_ID>
molbank-2011-M729-s001-mod

>  <DOI>
10.3390/M729

$$$$

File : molbank-2011-M728-s001.mol

 25 28  0  0  0  0  0  0  0  0999 V2000
    2.1929   -1.5350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9073   -1.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9073   -0.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1929    0.1150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4784   -0.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4784   -1.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7639    0.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0494   -0.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0494   -1.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7639   -1.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1849    1.0082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5204    0.2545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8124    1.5350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6650    0.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3795   -0.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0940    0.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0940    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3795    1.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6650    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0494    1.3525    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8084   -0.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2195    0.4145    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5204   -0.7086    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3974   -1.0095    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  6 10  2  0
  5  7  2  0
 11 12  1  0
 11 13  1  0
  3 12  2  0
  4 13  1  0
 13 14  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 15 20  2  0
  8 15  1  0
 20 21  1  0
 17 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  22  23  24  25
M  SBL   1  1  25
M  SMT   1 ^CF3
M  SBV   1  25    0.7145    0.4125
M  END
>  <MOL_ID>
molbank-2011-M728-s001

>  <DOI>
10.3390/M728

$$$$

File : molbank-2011-M728-s001-mod.mol

 25 28  0  0  0  0  0  0  0  0999 V2000
   -0.0175    1.4360    0.0099 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9541   -0.4325    1.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0518    0.3705    1.4148 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2634    1.5693    0.7326 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1806    2.0838    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4687    2.2352    0.7569 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6182    3.4220    0.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5479    3.9245   -0.6990 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3388    3.2579   -0.7149 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.4011    2.6079 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9939   -1.4468    1.8568 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6759   -0.2823    2.3924 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6893    0.0587    2.9719 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9125    4.1467    0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5085    4.5496   -1.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7097    5.2285   -1.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3229    5.5096    0.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7372    5.1123    1.2884 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5345    4.4325    1.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7997    3.9346    2.7667 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.3552    5.6641   -2.3976 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9057    6.9454   -2.7346 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7452    5.6840   -2.2402 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0140    4.7674   -3.4158 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  6 10  2  0
  5  7  2  0
 11 12  1  0
 11 13  1  0
  3 12  2  0
  4 13  1  0
 13 14  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 15 20  2  0
  8 15  1  0
 20 21  1  0
 17 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  22  23  24  25
M  SBL   1  1  25
M  SMT   1 ^CF3
M  SBV   1  25    0.7145    0.4125
M  END
>  <MOL_ID>
molbank-2011-M728-s001-mod

>  <DOI>
10.3390/M728

$$$$

File : molbank-2011-M727-s001.mol

 20 21  0  0  0  0  0  0  0  0999 V2000
    6.0697   -3.4569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6662   -4.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0898   -4.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9148   -4.8787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3200   -4.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8924   -3.4425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1541   -4.1359    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    8.5518   -3.4130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5832   -4.8469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0638   -5.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6086   -4.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1772   -4.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3720   -4.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3143   -5.2515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6019   -5.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4395   -5.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5676   -3.5114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3949   -3.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8296   -4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1308   -2.8056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0
  2  3  1  0  0  0  0
 11 12  2  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  2  2  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 14 10  1  0  0  0  0
  5  7  1  0  0  0  0
 14 15  1  0  0  0  0
  3  4  2  0  0  0  0
 11 16  1  0  0  0  0
  7  8  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
  7  9  1  0  0  0  0
 18 19  2  0  0  0  0
 19  2  1  0  0  0  0
 13 14  2  0  0  0  0
 17 20  2  0  0  0  0
M  END
>  <MOL_ID>
molbank-2011-M727-s001

>  <DOI>
10.3390/M727

$$$$

File : molbank-2011-M727-s001-mod.mol

 20 21  0  0  0  0  0  0  0  0999 V2000
   -0.0164    1.3618    0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1882    2.0765    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4071    1.3865   -0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4163    0.0205   -0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2162   -0.6860   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2303   -2.0768   -0.0208 N   0  0  3  0  0  0  0  0  0  0  0  0
    2.5063   -2.7963   -0.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0309   -2.8222   -0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8027    7.9930    0.0701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4886    7.7469    0.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3041    6.3947    0.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6530    5.8111    0.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5040    6.8485    0.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0074    6.7452    0.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3970    8.7858    0.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0191    5.6701    0.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0043    4.2090    0.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1733    3.5450    0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0296    6.2899    0.0246 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0
  2  3  1  0  0  0  0
 11 12  2  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  2  2  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 14 10  1  0  0  0  0
  5  7  1  0  0  0  0
 14 15  1  0  0  0  0
  3  4  2  0  0  0  0
 11 16  1  0  0  0  0
  7  8  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
  7  9  1  0  0  0  0
 18 19  2  0  0  0  0
 19  2  1  0  0  0  0
 13 14  2  0  0  0  0
 17 20  2  0  0  0  0
M  END
>  <MOL_ID>
molbank-2011-M727-s001-mod

>  <DOI>
10.3390/M727

$$$$

File : molbank-2011-M726-s001.mol

 25 27  0  0  0  0  0  0  0  0  3 V2000
   12.4509   -7.9773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2327   -6.9013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2327   -9.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4976   -7.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4976   -8.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1209   -7.9773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5736   -6.5305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5736   -9.4241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4346  -10.7468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5106  -11.5285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3715  -12.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4475  -13.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2196  -11.2877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1565  -13.3922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7385  -13.8738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5995  -15.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6625  -13.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3845  -15.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3085  -14.9557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4559   -9.1291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1259   -9.1291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4609   -7.9773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4559   -6.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1259   -6.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8217  -10.3182    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  3  2  0  0  0  0
  5  4  1  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 13  1  0  0  0  0
 11 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 15  2  0  0  0  0
 18 16  2  0  0  0  0
 12 17  1  0  0  0  0
 19 18  1  0  0  0  0
 19 12  2  0  0  0  0
 21 20  1  0  0  0  0
  6 20  2  0  0  0  0
 22 21  2  0  0  0  0
 23  6  1  0  0  0  0
 24 22  1  0  0  0  0
 24 23  2  0  0  0  0
  3 25  1  0  0  0  0
A   13
COOH
M  END
>  <MOL_ID>
molbank-2011-M726-s001

>  <DOI>
10.3390/M726

$$$$

File : molbank-2011-M726-s001-mod.mol

 25 27  0  0  0  0  0  0  0  0  3 V2000
   -0.0183    1.4426    0.0469 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0186    0.0517    0.2005 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2607    1.8951   -0.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2652   -0.3382    0.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0885    0.7988    0.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1745    2.2310   -0.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7423   -1.7598    0.3735 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5666    0.8117    0.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2109    1.4583   -0.9152 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6010    1.4705   -0.9398 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2644    2.6435   -0.9575 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7359    2.6582   -1.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4320    2.1756   -1.9876 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6524    3.6896   -0.8606 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7997    3.8781   -1.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4931    2.6859   -1.3515 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4262    3.8715   -1.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8157    1.4796   -1.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4422    1.4588   -1.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3128    1.7399   -0.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4507    2.5194   -0.7231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4571    3.7878   -0.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1859    3.5028    0.5303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3249    4.2799    0.4506 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7592    3.5468   -0.2164 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  3  2  0  0  0  0
  5  4  1  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 13  1  0  0  0  0
 11 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 15  2  0  0  0  0
 18 16  2  0  0  0  0
 12 17  1  0  0  0  0
 19 18  1  0  0  0  0
 19 12  2  0  0  0  0
 21 20  1  0  0  0  0
  6 20  2  0  0  0  0
 22 21  2  0  0  0  0
 23  6  1  0  0  0  0
 24 22  1  0  0  0  0
 24 23  2  0  0  0  0
  3 25  1  0  0  0  0
A   13
COOH
M  END
>  <MOL_ID>
molbank-2011-M726-s001-mod

>  <DOI>
10.3390/M726

$$$$

File : molbank-2011-M725-s001.mol

 31 35  0  0  0  0  0  0  0  0999 V2000
    4.7045   -3.2998    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.4987   -3.4615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9054   -2.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3475   -2.1520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5959   -2.5000    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    3.8311   -2.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0927   -3.8630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5173   -1.3383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8315   -4.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7313   -2.7445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7185   -1.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9564   -1.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3058   -1.5613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4161   -2.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1805   -2.6946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4138   -5.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2480   -5.5626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6449   -4.8439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9955   -4.8760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3955   -4.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2197   -4.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6215   -3.4148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9717   -3.4425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3680   -2.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2045   -2.7178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6107   -1.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1940   -1.2966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3547   -1.2931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9471   -2.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1455   -3.4523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7409   -4.1707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 15  6  1  0  0  0  0
  3  4  1  0  0  0  0
  4  8  2  0  0  0  0
 16 17  2  0  0  0  0
  4  5  1  0  0  0  0
 17 18  1  0  0  0  0
 18 21  2  0  0  0  0
  2  9  1  0  0  0  0
 20 19  2  0  0  0  0
 19 16  1  0  0  0  0
  5  1  1  0  0  0  0
 10  3  1  0  0  0  0
 20 21  1  0  0  0  0
  2  3  2  0  0  0  0
 21 22  1  0  0  0  0
 22 25  2  0  0  0  0
  6 11  2  0  0  0  0
 24 23  2  0  0  0  0
 23 20  1  0  0  0  0
  1  2  1  0  0  0  0
 11 12  1  0  0  0  0
 24 25  1  0  0  0  0
  5  6  1  0  0  0  0
 25 26  1  0  0  0  0
 12 13  2  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 13 14  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
 23 30  1  0  0  0  0
  1  7  1  0  0  0  0
 30 10  2  0  0  0  0
 14 15  2  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2011-M725-s001

>  <DOI>
10.3390/M725

$$$$

File : molbank-2011-M725-s001-mod.mol

 31 35  0  0  0  0  0  0  0  0999 V2000
    0.0207    1.2590   -0.5842 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.2691    1.7938   -0.4864 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0858    0.8822    0.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2608   -0.3000    0.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0172   -0.0257   -0.0310 N   0  0  3  0  0  0  0  0  0  0  0  0
   -1.0871   -0.8801    0.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1418    1.9287   -1.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6289   -1.3270    0.9540 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6811    3.1609   -0.9685 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4121    1.0384    0.4028 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9696   -2.2069   -0.3466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0606   -3.0496   -0.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2691   -2.5735    0.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3896   -1.2529    0.6037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3022   -0.4053    0.5235 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3991   -3.0930    2.5718 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7526   -2.9281    2.8590 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3880   -1.7463    2.6452 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6488   -2.0783    2.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2443   -0.8297    1.8187 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6665   -0.6534    2.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2889    0.5742    1.8879 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4943    0.2442    1.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1322    1.4821    1.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5556    1.6415    1.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1638    2.8918    1.1257 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4221    3.9110    0.6187 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0680    3.7559    0.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4231    2.5771    0.5414 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0731    0.0768    0.9916 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5696   -0.8415    1.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
 15  6  1  0  0  0  0
  3  4  1  0  0  0  0
  4  8  2  0  0  0  0
 16 17  2  0  0  0  0
  4  5  1  0  0  0  0
 17 18  1  0  0  0  0
 18 21  2  0  0  0  0
  2  9  1  0  0  0  0
 20 19  2  0  0  0  0
 19 16  1  0  0  0  0
  5  1  1  0  0  0  0
 10  3  1  0  0  0  0
 20 21  1  0  0  0  0
  2  3  2  0  0  0  0
 21 22  1  0  0  0  0
 22 25  2  0  0  0  0
  6 11  2  0  0  0  0
 24 23  2  0  0  0  0
 23 20  1  0  0  0  0
  1  2  1  0  0  0  0
 11 12  1  0  0  0  0
 24 25  1  0  0  0  0
  5  6  1  0  0  0  0
 25 26  1  0  0  0  0
 12 13  2  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 13 14  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
 23 30  1  0  0  0  0
  1  7  1  0  0  0  0
 30 10  2  0  0  0  0
 14 15  2  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2011-M725-s001-mod

>  <DOI>
10.3390/M725

$$$$

File : molbank-2011-M724-s001.mol

 34 36  0  0  0  0  0  0  0  0999 V2000
    0.2172    1.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2172    0.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9316    0.2534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6461    0.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6461    1.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9316    1.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9316    2.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4973    1.9034    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.3606    1.9034    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.9316   -0.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2172   -0.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2172   -1.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9316   -2.2216    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6461   -1.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6461   -0.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4973   -2.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4973   -0.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4973    0.2518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2104   -0.9833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0625   -0.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3495   -0.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6364   -0.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9234   -0.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4158   -2.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8275   -2.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6509   -2.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0625   -2.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6509   -1.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8275   -1.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6461   -0.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6461    0.2518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9331   -0.9833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4930   -0.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2200   -0.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  6  7  1  0
  1  8  1  0
  5  9  1  0
  3 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 12 16  1  0
 11 17  1  0
 17 18  2  0
 17 19  1  0
 19 23  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 14 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 24 29  1  0
 15 30  1  0
 30 31  2  0
 30 32  1  0
 32 34  1  0
 33 34  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  7  17  18  19  20  21  22  23
M  SBL   1  1  18
M  SMT   1 CO2Bu
M  SBV   1 18   -2.9908    3.9210
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  6  24  25  26  27  28  29
M  SBL   2  1  25
M  SMT   2 Ph
M  SBV   2 25   -1.5066    3.3022
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  5  30  31  32  33  34
M  SBL   3  1  32
M  SMT   3 CO2Et
M  SBV   3 32   -2.2763    3.9210
M  END
>  <MOL_ID>
molbank-2011-M724-s001

>  <DOI>
10.3390/M724

$$$$

File : molbank-2011-M724-s001-mod.mol

 34 36  0  0  0  0  0  0  0  0999 V2000
   -1.3159    0.1130    0.5848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7863   -1.0825    0.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5695   -1.3269    0.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3993   -0.3766    0.8197 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8751    0.8209    1.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4854    1.0686    1.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0034    2.2455    1.5940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1692    0.4492    0.4169 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.0108    2.1197    2.0436 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.1438   -2.6316   -0.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1644   -2.3535   -1.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4828   -2.4382   -1.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9483   -2.7912    0.1804 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1132   -3.4099    1.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7645   -3.3626    0.9216 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4635   -2.1400   -2.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7267   -1.9936   -2.5962 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3179   -2.8484   -3.3597 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7621   -0.7020   -2.9859 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0439    2.9088   -6.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9294    1.4053   -5.9826 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4192    1.0931   -4.5672 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3046   -0.4104   -4.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6873   -4.1305    2.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4706   -5.2689    2.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0041   -5.9367    3.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7644   -5.4816    4.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9893   -4.3544    4.6108 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4543   -3.6734    3.5372 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9330   -4.0101    1.8560 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4227   -4.7019    2.7300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4073   -3.8636    1.7825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6734   -4.2652    2.5201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1896   -4.5488    2.7625 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  6  7  1  0
  1  8  1  0
  5  9  1  0
  3 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 12 16  1  0
 11 17  1  0
 17 18  2  0
 17 19  1  0
 19 23  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 14 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 24 29  1  0
 15 30  1  0
 30 31  2  0
 30 32  1  0
 32 34  1  0
 33 34  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  7  17  18  19  20  21  22  23
M  SBL   1  1  18
M  SMT   1 CO2Bu
M  SBV   1 18   -2.9908    3.9210
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  6  24  25  26  27  28  29
M  SBL   2  1  25
M  SMT   2 Ph
M  SBV   2 25   -1.5066    3.3022
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  5  30  31  32  33  34
M  SBL   3  1  32
M  SMT   3 CO2Et
M  SBV   3 32   -2.2763    3.9210
M  END
>  <MOL_ID>
molbank-2011-M724-s001-mod

>  <DOI>
10.3390/M724

$$$$

File : molbank-2011-M723-s001.mol

 43 45  0  0  0  0  0  0  0  0999 V2000
  -10.3095    3.9303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6471   -1.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4096   -0.3564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8221   -1.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4096   -1.7853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0596   -0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8846   -0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2971    0.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1221    0.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5345    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3595    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7721    1.7870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7721   -3.9303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3095   -1.7853    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2969   -1.0762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8843   -1.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2969   -2.5005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0721   -1.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4847   -1.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2474   -1.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0721   -2.5005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8347   -1.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2474   -2.5005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7721   -2.5005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3595   -3.2156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3595   -1.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5343   -3.2156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5343   -1.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1221   -2.5005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0095   -1.7853    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5969   -2.5005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0656   -1.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6530   -1.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6530   -2.5005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8277   -1.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8277   -2.5005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4151   -1.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5970    1.7870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0095    2.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8345    2.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2470    3.2159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0720    3.2159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4845    3.9303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0
  3  4  2  0
  2  4  1  0
  6  2  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 12 11  1  0
 19 18  1  0
 20 18  2  0
 21 19  2  0
 22 20  1  0
 23 21  1  0
 23 22  2  0
 25 24  1  0
 26 24  2  0
 27 25  2  0
 28 26  1  0
 29 27  1  0
 29 28  2  0
 30 31  2  0
 24 31  1  0
 22 30  1  0
 17 29  1  0
 16 17  1  0
 15 16  2  0
 33 32  1  0
 34 32  2  0
 35 33  2  0
 36 34  1  0
 37 35  1  0
 37 36  2  0
 16 32  1  0
 14 19  1  0
 13 25  1  0
  5 37  1  0
 38 12  1  0
 39 38  1  0
 40 39  1  0
 41 40  1  0
 42 41  1  0
 43 42  1  0
  1 43  1  0
M  END
>  <MOL_ID>
molbank-2011-M723-s001

>  <DOI>
10.3390/M723

$$$$

File : molbank-2011-M723-s001-mod.mol

 43 45  0  0  0  0  0  0  0  0999 V2000
   -0.7885    1.6645    0.7372 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2250  -12.7217    8.6588 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6114  -14.8214    7.7832 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2290  -14.2285    8.6358 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9191  -14.9124    9.5631 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3700  -12.1964    7.5038 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3660  -10.6665    7.5271 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5110  -10.1412    6.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5069   -8.6114    6.3955 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6519   -8.0860    5.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6478   -6.5562    5.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7928   -6.0308    4.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9383  -25.1956   11.2181 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8074  -32.8472   10.7752 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9941  -21.1458    8.6562 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4148  -20.4928    9.5014 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6477  -21.1103   10.4216 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8726  -30.7959   10.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7966  -31.4962   10.7789 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8672  -29.4169   10.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7098  -30.8162   11.3054 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7745  -28.7260   10.7870 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6931  -29.4372   11.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6799  -25.2436   10.4270 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8217  -24.5303   10.8277 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5333  -24.5486   10.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8036  -23.1469   10.8233 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5291  -23.1722   10.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6609  -22.4681   10.4243 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7637  -27.3574   10.7912 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6915  -26.7124   10.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5510  -19.0242    9.5203 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3461  -18.3818    8.5669 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8809  -18.2706   10.4881 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4660  -17.0101    8.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0063  -16.8993   10.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7978  -16.2645    9.5488 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7887   -4.5010    4.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9337   -3.9756    2.9772 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9296   -2.4458    3.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0746   -1.9205    1.8456 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0706   -0.3906    1.8689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7844    0.1347    0.7139 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0
  3  4  2  0
  2  4  1  0
  6  2  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 12 11  1  0
 19 18  1  0
 20 18  2  0
 21 19  2  0
 22 20  1  0
 23 21  1  0
 23 22  2  0
 25 24  1  0
 26 24  2  0
 27 25  2  0
 28 26  1  0
 29 27  1  0
 29 28  2  0
 30 31  2  0
 24 31  1  0
 22 30  1  0
 17 29  1  0
 16 17  1  0
 15 16  2  0
 33 32  1  0
 34 32  2  0
 35 33  2  0
 36 34  1  0
 37 35  1  0
 37 36  2  0
 16 32  1  0
 14 19  1  0
 13 25  1  0
  5 37  1  0
 38 12  1  0
 39 38  1  0
 40 39  1  0
 41 40  1  0
 42 41  1  0
 43 42  1  0
  1 43  1  0
M  END
>  <MOL_ID>
molbank-2011-M723-s001-mod

>  <DOI>
10.3390/M723

$$$$

File : molbank-2011-M722-s001.mol

 46 49  0  0  0  0  0  0  0  0  1 V2000
   14.6385    7.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0830    6.4506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9718    6.4505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7496    8.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7496    5.3394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6385    6.4505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6385    1.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0830    0.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9719    0.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7496    3.5695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6385    2.4584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6873    4.4089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7496    2.4584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7496    0.5339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3052    1.4961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4163    1.4961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9719    2.4584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0830    2.4584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7496    6.4505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3052    7.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4163    7.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9718    8.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0830    8.3751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2774    7.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8330    8.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9440    8.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1663    5.3056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2774    6.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5761    4.4089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1663    6.4167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1663    8.3412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6107    7.3790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4996    7.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9441    6.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8330    6.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2780    1.5038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8335    2.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9446    2.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1666    0.5416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1666    3.5770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2776    2.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1666    2.4660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6111    1.5038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5001    1.5038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9446    0.5416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8335    0.5416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 41 29  1  0
 29 12  1  0
  1 23  2  0
  2  1  1  0
  3  2  2  0
 21  3  1  0
 22 21  2  0
 21 20  1  0
 20  4  2  0
 20 19  1  0
 19  5  1  0
 19  6  1  0
 12  6  1  0
  7 18  2  0
  8  7  1  0
  9  8  2  0
 16  9  1  0
 17 16  2  0
 16 15  1  0
 15 13  1  0
 13 10  1  0
 13 11  1  0
 12 11  1  0
 15 14  2  0
 18 17  1  0
 23 22  1  0
 24 35  2  0
 25 24  1  0
 26 25  2  0
 33 26  1  0
 34 33  2  0
 33 32  1  0
 32 30  1  0
 30 27  1  0
 30 28  1  0
 29 28  1  0
 32 31  2  0
 35 34  1  0
 36 46  2  0
 37 36  1  0
 38 37  2  0
 44 38  1  0
 45 44  2  0
 44 43  1  0
 43 39  2  0
 43 42  1  0
 42 40  1  0
 42 41  1  0
 46 45  1  0
M  END
>  <MOL_ID>
molbank-2011-M722-s001

>  <DOI>
10.3390/M722

$$$$

File : molbank-2011-M722-s001-mod.mol

 46 49  0  0  0  0  0  0  0  0  1 V2000
    1.1110   -5.8694   -3.9353 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4215   -5.9375   -4.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4602   -5.7700   -3.4815 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4472   -5.4092   -1.5545 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1080   -5.0719    0.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1256   -4.9398    1.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5094   -2.6342   -0.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3503   -3.8204    0.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1519   -4.1039    1.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0905   -1.7745    1.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4802   -2.9006    2.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4020   -3.5065    1.2461 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2044   -2.6056    1.5593 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3319   -4.5304    2.2419 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1891   -3.4890    1.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9016   -3.1912    0.9685 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7345   -1.9965    0.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4693   -1.7250   -0.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -5.1192    0.1285 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2949   -5.3499   -1.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1867   -5.5309   -2.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8624   -5.4629   -1.6982 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8330   -5.6327   -2.6008 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0301   -1.1707   -1.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0723   -1.1327   -2.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7357   -1.2589   -1.7647 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2250   -1.7497    1.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1342   -1.8593    1.5448 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7858   -3.2837    1.6328 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5517   -1.7236    1.2004 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0765   -1.5300   -0.9603 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9202   -1.5627   -0.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3507   -1.4257   -0.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3220   -1.4632    0.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6552   -1.3353    0.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4441   -4.1635    4.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9742   -2.9340    4.4535 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6352   -2.6244    4.3333 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9024   -2.1497    4.0202 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8014   -4.9911    2.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0467   -3.8072    2.9803 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4697   -4.1296    3.1119 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3180   -3.2292    3.6469 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7541   -3.5546    3.7797 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2347   -4.7931    3.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5759   -5.0903    3.4780 C   0  0  0  0  0  0  0  0  0  0  0  0
 41 29  1  0
 29 12  1  0
  1 23  2  0
  2  1  1  0
  3  2  2  0
 21  3  1  0
 22 21  2  0
 21 20  1  0
 20  4  2  0
 20 19  1  0
 19  5  1  0
 19  6  1  0
 12  6  1  0
  7 18  2  0
  8  7  1  0
  9  8  2  0
 16  9  1  0
 17 16  2  0
 16 15  1  0
 15 13  1  0
 13 10  1  0
 13 11  1  0
 12 11  1  0
 15 14  2  0
 18 17  1  0
 23 22  1  0
 24 35  2  0
 25 24  1  0
 26 25  2  0
 33 26  1  0
 34 33  2  0
 33 32  1  0
 32 30  1  0
 30 27  1  0
 30 28  1  0
 29 28  1  0
 32 31  2  0
 35 34  1  0
 36 46  2  0
 37 36  1  0
 38 37  2  0
 44 38  1  0
 45 44  2  0
 44 43  1  0
 43 39  2  0
 43 42  1  0
 42 40  1  0
 42 41  1  0
 46 45  1  0
M  END
>  <MOL_ID>
molbank-2011-M722-s001-mod

>  <DOI>
10.3390/M722

$$$$

File : molbank-2011-M721-s003.mol

 76 80  0  0  0  0  0  0  0  0999 V2000
   -0.6963   -4.2836   -5.7941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8932   -5.2404   -5.6469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5176   -5.2401   -4.2292 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3757   -5.6083   -3.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2323   -4.6088   -3.3422 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4108   -4.4799   -4.7304 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2353   -5.7383   -5.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4723   -4.0493   -3.8862 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9166   -4.5710   -3.7706 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3359   -3.3161   -4.6465 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7410   -4.8944   -2.3661 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5009   -3.1667   -4.9841 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6650   -3.2690   -4.6513 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0955   -2.0335   -4.4916 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9939   -1.2866   -4.3848 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8498   -2.0654   -4.4785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1791   -3.1425   -2.6678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8516   -3.7756   -1.3818 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7324   -3.4059   -0.7184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7004   -4.2843    0.3548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7727   -5.0821    0.3584 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4653   -4.7452   -0.7123 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0536    0.1972   -4.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7587    0.6832   -3.8837 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4242    2.0070   -3.7982 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2844    3.2314   -3.8895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7721    2.2355   -3.6111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5797   -4.4147    1.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9935   -5.0135    2.5523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2161   -4.9852    3.6803 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1734   -4.4426    3.8637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7097   -5.4657    4.7003 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6482    4.4785   -4.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3737    5.6679   -4.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7674    5.6379   -4.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4203    4.4139   -3.9013 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6858    3.2278   -3.8172 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1226   -4.3448    2.8324 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3966   -3.8280    3.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7581   -3.4093    4.3542 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8377   -3.5161    5.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5601   -4.0275    5.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7615    7.2413   -4.1522 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.4877   -2.7217    4.6777 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2538   -4.3734   -6.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1020   -3.2506   -5.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6651   -5.0279   -6.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5401   -6.2713   -5.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1754   -6.1499   -4.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7456   -5.7374   -2.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9758   -6.6175   -3.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6360   -3.6150   -3.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0256   -5.9452   -4.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6123   -6.6552   -5.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7472   -5.6160   -6.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0344   -5.2639   -2.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6495   -3.7432   -3.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2287   -5.1131   -4.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4943   -4.3147   -2.5080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1927   -2.5124   -4.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2025   -1.7801   -4.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0615   -2.4851   -2.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3802   -2.4195   -2.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0217   -2.6359   -1.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4647    0.6883   -5.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6860    0.3496   -3.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1555   -3.4063    1.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1575   -5.0830    0.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4495    4.5548   -4.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8355    6.6230   -4.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5194    4.3711   -3.8291 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2682    2.3143   -3.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9257   -4.7123    1.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1202   -3.7756    2.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1042   -3.2001    6.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8595   -4.0856    5.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0
  6  1  1  0  0  0
  1 45  1  0  0  0
  1 46  1  0  0  0
  3  2  1  0  0  0
 47  2  1  0  0  0
 48  2  1  0  0  0
  3  4  1  0  0  0
  8  3  1  0  0  0
  3 49  1  0  0  0
  5  4  1  0  0  0
 50  4  1  0  0  0
 51  4  1  0  0  0
  5  6  1  0  0  0
  5 11  1  0  0  0
  5 52  1  0  0  0
  6  7  1  0  0  0
  6 10  1  0  0  0
 53  7  1  0  0  0
 54  7  1  0  0  0
  7 55  1  0  0  0
  8  9  1  0  0  0
  8 12  1  0  0  0
 17  8  1  0  0  0
 56  9  1  0  0  0
  9 57  1  0  0  0
 58  9  1  0  0  0
 10 13  1  0  0  0
 16 10  1  0  0  0
 59 11  1  0  0  0
 60 12  1  0  0  0
 13 14  2  0  0  0
 15 14  1  0  0  0
 15 16  2  0  0  0
 23 15  1  0  0  0
 16 61  1  0  0  0
 17 18  1  0  0  0
 17 62  1  0  0  0
 63 17  1  0  0  0
 18 19  1  0  0  0
 18 22  1  0  0  0
 19 20  2  0  0  0
 64 19  1  0  0  0
 20 21  1  0  0  0
 20 28  1  0  0  0
 21 22  2  0  0  0
 23 24  1  0  0  0
 65 23  1  0  0  0
 23 66  1  0  0  0
 24 25  1  0  0  0
 25 26  1  0  0  0
 25 27  2  0  0  0
 26 33  2  0  0  0
 26 37  1  0  0  0
 28 29  1  0  0  0
 28 67  1  0  0  0
 28 68  1  0  0  0
 30 29  1  0  0  0
 30 31  1  0  0  0
 30 32  2  0  0  0
 31 38  2  0  0  0
 31 42  1  0  0  0
 33 34  1  0  0  0
 69 33  1  0  0  0
 34 35  2  0  0  0
 70 34  1  0  0  0
 36 35  1  0  0  0
 43 35  1  0  0  0
 36 37  2  0  0  0
 71 36  1  0  0  0
 37 72  1  0  0  0
 38 39  1  0  0  0
 73 38  1  0  0  0
 40 39  2  0  0  0
 74 39  1  0  0  0
 40 41  1  0  0  0
 40 44  1  0  0  0
 41 42  2  0  0  0
 75 41  1  0  0  0
 76 42  1  0  0  0
M  END
>  <MOL_ID>
molbank-2011-M721-s003

>  <DOI>
10.3390/M721

$$$$

File : molbank-2011-M721-s003-mod.mol

 76 80  0  0  0  0  0  0  0  0999 V2000
   -0.0538    1.6403    0.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1505    0.1147    0.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4834   -0.4891   -1.1132 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9540   -0.0740   -1.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0506    1.4516   -1.2552 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4167    2.0553   -0.0004 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5133    3.5810   -0.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3868   -2.0147   -1.0498 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1268   -2.5215    0.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1253    1.5700    1.1864 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3595    1.9250   -2.4129 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9789   -2.5786   -2.2218 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2807    1.0029    1.1956 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6163    0.6991    2.3997 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6402    1.0813    3.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6801    1.6463    2.4620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0837   -2.4297   -0.9711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1726   -3.8808   -0.7904 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8317   -4.5168    0.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6548   -5.8412   -0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9060   -5.9491   -1.1140 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6417   -4.7700   -1.5549 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6166    0.9196    4.7289 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3781    1.4649    5.2551 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1984    1.3986    6.5886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0375    1.9334    7.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0531    0.8989    7.2925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1948   -6.9717    0.8267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9578   -6.4300    1.9370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5124   -7.3152    2.7877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3024   -6.8367    3.9400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3626   -8.5071    2.6069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2267    1.8662    8.5768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3827    2.3678    9.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3550    2.9373    8.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1736    3.0065    6.9603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0194    2.5137    6.3888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8786   -7.7519    4.8237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6147   -7.2986    5.8980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7832   -5.9392    6.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2147   -5.0266    5.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4716   -5.4670    4.1538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9373    3.6227    9.1076 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -6.7942   -5.3264    7.5775 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5810    2.0014   -0.8048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5054    2.0704    0.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3767   -0.2464    1.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1981   -0.1810    0.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0437   -0.1280   -1.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4812   -0.4351   -0.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4056   -0.5041   -2.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0982    1.7473   -1.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0618    4.0111    0.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5610    3.8767   -0.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9862    3.9421   -0.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6752   -2.0914    1.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0579   -3.6084    0.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1744   -2.2259    0.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7085    1.5821   -3.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5592   -2.3002   -3.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7459    2.0709    2.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5580   -1.9288   -0.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5910   -2.1467   -1.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3869   -4.0597    1.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6838   -0.1387    4.9812 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4621    1.4515    5.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8409   -7.6009    0.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3665   -7.5668    1.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5306    1.4220    9.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5304    2.3161   10.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9357    3.4515    6.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8770    2.5727    5.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7482   -8.8123    4.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0611   -8.0053    6.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3500   -3.9678    5.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0247   -4.7542    3.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0
  6  1  1  0  0  0
  1 45  1  0  0  0
  1 46  1  0  0  0
  3  2  1  0  0  0
 47  2  1  0  0  0
 48  2  1  0  0  0
  3  4  1  0  0  0
  8  3  1  0  0  0
  3 49  1  0  0  0
  5  4  1  0  0  0
 50  4  1  0  0  0
 51  4  1  0  0  0
  5  6  1  0  0  0
  5 11  1  0  0  0
  5 52  1  0  0  0
  6  7  1  0  0  0
  6 10  1  0  0  0
 53  7  1  0  0  0
 54  7  1  0  0  0
  7 55  1  0  0  0
  8  9  1  0  0  0
  8 12  1  0  0  0
 17  8  1  0  0  0
 56  9  1  0  0  0
  9 57  1  0  0  0
 58  9  1  0  0  0
 10 13  1  0  0  0
 16 10  1  0  0  0
 59 11  1  0  0  0
 60 12  1  0  0  0
 13 14  2  0  0  0
 15 14  1  0  0  0
 15 16  2  0  0  0
 23 15  1  0  0  0
 16 61  1  0  0  0
 17 18  1  0  0  0
 17 62  1  0  0  0
 63 17  1  0  0  0
 18 19  1  0  0  0
 18 22  1  0  0  0
 19 20  2  0  0  0
 64 19  1  0  0  0
 20 21  1  0  0  0
 20 28  1  0  0  0
 21 22  2  0  0  0
 23 24  1  0  0  0
 65 23  1  0  0  0
 23 66  1  0  0  0
 24 25  1  0  0  0
 25 26  1  0  0  0
 25 27  2  0  0  0
 26 33  2  0  0  0
 26 37  1  0  0  0
 28 29  1  0  0  0
 28 67  1  0  0  0
 28 68  1  0  0  0
 30 29  1  0  0  0
 30 31  1  0  0  0
 30 32  2  0  0  0
 31 38  2  0  0  0
 31 42  1  0  0  0
 33 34  1  0  0  0
 69 33  1  0  0  0
 34 35  2  0  0  0
 70 34  1  0  0  0
 36 35  1  0  0  0
 43 35  1  0  0  0
 36 37  2  0  0  0
 71 36  1  0  0  0
 37 72  1  0  0  0
 38 39  1  0  0  0
 73 38  1  0  0  0
 40 39  2  0  0  0
 74 39  1  0  0  0
 40 41  1  0  0  0
 40 44  1  0  0  0
 41 42  2  0  0  0
 75 41  1  0  0  0
 76 42  1  0  0  0
M  END
>  <MOL_ID>
molbank-2011-M721-s003-mod

>  <DOI>
10.3390/M721

$$$$

File : molbank-2011-M721-s002.mol

 76 80  0  0  0  0  0  0  0  0999 V2000
    1.1308   -3.7089    6.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2834   -5.1980    6.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1626   -5.7231    5.3716 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9741   -4.6916    5.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6003   -3.2368    4.8763 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7871   -2.8547    5.4270 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8620   -1.3644    5.7742 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5991   -6.5602    4.1375 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6043   -7.0237    3.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7722   -3.1053    4.4623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8767   -2.8361    3.4820 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1382   -7.7501    4.6824 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7229   -6.0232    3.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4644   -5.1138    2.1007 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291   -4.2352    1.7382 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9130   -3.6578    0.5868 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7092   -4.1585    0.2947 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4615   -5.0463    1.2342 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5867   -2.6644   -0.3164 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1485   -1.5774    0.3971 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4154   -1.1646    0.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8549    0.2431    0.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1828   -1.9070   -0.5217 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1506    0.6486   -0.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5520    1.9737    0.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6617    2.9022    0.6740 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3739    2.5035    1.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9729    1.1788    0.8638 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2006    4.6979    0.9125 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1623   -2.1189    2.6190 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8072   -1.9609    1.4809 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9654   -2.6048    1.6417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0615   -3.1531    2.9120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0061   -2.6961    0.5646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9138   -1.6363   -0.3643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8414   -1.6188   -1.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7137   -2.4824   -1.4169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8227   -0.5743   -2.4273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8369    0.4245   -2.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8146    1.4068   -3.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7762    1.3982   -4.4130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7601    0.4079   -4.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7843   -0.5770   -3.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7443    2.7302   -5.7531 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.3389   -3.5777    7.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0801   -3.3496    7.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2857   -5.3606    5.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3158   -5.7850    7.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3506   -6.5125    5.9935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8048   -5.0915    4.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4523   -4.6347    6.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3284   -2.5983    5.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8875   -1.0776    6.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6025   -0.7275    4.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1648   -1.1041    6.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1437   -6.1780    2.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2909   -7.7125    2.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3449   -7.5728    3.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6413   -2.9879    4.8521 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2772   -8.3934    3.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5700   -5.6488    3.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1591   -6.9201    2.7197 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3903   -4.0944    2.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8464   -2.2473   -1.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3481   -3.2218   -0.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8706   -0.0631   -0.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5716    2.2737   -0.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6620    3.2263    1.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9522    0.8888    1.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8791   -3.7104    3.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8625   -3.6653    0.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0112   -2.6721    1.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0718    0.4475   -1.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0331    2.1835   -3.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5239    0.3898   -5.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5701   -1.3485   -3.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0
  6  1  1  0  0  0
  1 45  1  0  0  0
  1 46  1  0  0  0
  2  3  1  0  0  0
  2 47  1  0  0  0
  2 48  1  0  0  0
  4  3  1  0  0  0
  3  8  1  0  0  0
  3 49  1  0  0  0
  4  5  1  0  0  0
  4 50  1  0  0  0
  4 51  1  0  0  0
  6  5  1  0  0  0
  5 11  1  0  0  0
  5 52  1  0  0  0
  6  7  1  0  0  0
  6 10  1  0  0  0
  7 53  1  0  0  0
  7 54  1  0  0  0
  7 55  1  0  0  0
  8  9  1  0  0  0
  8 12  1  0  0  0
  8 13  1  0  0  0
  9 56  1  0  0  0
 57  9  1  0  0  0
  9 58  1  0  0  0
 10 59  1  0  0  0
 11 30  1  0  0  0
 11 33  1  0  0  0
 12 60  1  0  0  0
 14 13  1  0  0  0
 13 61  1  0  0  0
 13 62  1  0  0  0
 14 15  1  0  0  0
 14 18  1  0  0  0
 15 16  2  0  0  0
 15 63  1  0  0  0
 16 17  1  0  0  0
 19 16  1  0  0  0
 18 17  2  0  0  0
 19 20  1  0  0  0
 19 64  1  0  0  0
 19 65  1  0  0  0
 20 21  1  0  0  0
 21 22  1  0  0  0
 21 23  2  0  0  0
 24 22  2  0  0  0
 28 22  1  0  0  0
 24 25  1  0  0  0
 66 24  1  0  0  0
 26 25  2  0  0  0
 67 25  1  0  0  0
 26 27  1  0  0  0
 26 29  1  0  0  0
 27 28  2  0  0  0
 68 27  1  0  0  0
 69 28  1  0  0  0
 31 30  2  0  0  0
 31 32  1  0  0  0
 32 33  2  0  0  0
 32 34  1  0  0  0
 70 33  1  0  0  0
 34 35  1  0  0  0
 71 34  1  0  0  0
 72 34  1  0  0  0
 35 36  1  0  0  0
 37 36  2  0  0  0
 38 36  1  0  0  0
 38 39  2  0  0  0
 43 38  1  0  0  0
 39 40  1  0  0  0
 39 73  1  0  0  0
 41 40  2  0  0  0
 74 40  1  0  0  0
 41 42  1  0  0  0
 41 44  1  0  0  0
 42 43  2  0  0  0
 42 75  1  0  0  0
 43 76  1  0  0  0
M  END
>  <MOL_ID>
molbank-2011-M721-s002

>  <DOI>
10.3390/M721

$$$$

File : molbank-2011-M721-s002-mod.mol

 76 80  0  0  0  0  0  0  0  0999 V2000
   -0.0187    1.5258    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7182   -0.4975   -1.2568 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1536    0.0321   -1.2676 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1328    1.5619   -1.2592 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4167    2.0553   -0.0004 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3960    3.5852    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7390   -2.0273   -1.2652 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4790   -2.5342   -0.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1079    1.5820    1.1573 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5073    2.0690   -1.2696 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4078   -2.4882   -2.4409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6964   -2.5569   -1.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6772   -4.0175   -1.1420 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3141   -4.7485   -0.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0282   -6.0437   -0.4677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2407   -6.0417   -1.5490 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0561   -4.8262   -1.9274 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5031   -7.2505    0.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3388   -6.8219    1.4071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8477   -7.7863    2.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7066   -7.4246    3.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6002   -8.9533    1.9693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2358   -8.4220    4.1659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0367   -8.0778    5.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3166   -6.7464    5.4930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7953   -5.7527    4.6814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9883   -6.0835    3.6132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4158   -6.2833    6.9603 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.9133    3.1351   -1.8657 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1755    3.2957   -1.6769 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6314    2.2909   -0.9205 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5669    1.5003   -0.6494 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0502    2.0832   -0.4569 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1259    0.8738    0.3431 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3342    0.5424    0.8379 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2984    1.2446    0.6075 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868   -0.6745    1.6605 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7382   -1.0208    2.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8740   -2.1584    2.9424 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7731   -2.9570    3.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5296   -2.6194    2.6953 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3793   -1.4808    1.9321 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9686   -4.5157    4.2557 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5459    1.8868   -0.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5289    1.8773    0.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5293   -0.3651    0.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0205   -0.3814    0.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1910   -0.1364   -2.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6808   -0.3290   -0.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6638   -0.3194   -2.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6057    1.9230   -2.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8858    3.9367    0.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4186    3.9625    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8688    3.9463   -0.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9688   -2.1826    0.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4937   -3.6240   -0.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5015   -2.1569   -0.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7085    1.8573    1.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9926   -2.2039   -3.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2332   -2.1342   -0.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1965   -2.2702   -2.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9271   -4.3738    0.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0796   -7.8977   -0.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6427   -7.7981    0.6846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0185   -9.4607    3.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4468   -8.8481    5.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0176   -4.7163    4.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5785   -5.3075    2.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5641    0.5963   -0.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7052    1.9876   -1.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3647    2.9365    0.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5977   -0.3992    1.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8412   -2.4273    3.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6749   -3.2465    2.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4081   -1.2159    1.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0
  6  1  1  0  0  0
  1 45  1  0  0  0
  1 46  1  0  0  0
  2  3  1  0  0  0
  2 47  1  0  0  0
  2 48  1  0  0  0
  4  3  1  0  0  0
  3  8  1  0  0  0
  3 49  1  0  0  0
  4  5  1  0  0  0
  4 50  1  0  0  0
  4 51  1  0  0  0
  6  5  1  0  0  0
  5 11  1  0  0  0
  5 52  1  0  0  0
  6  7  1  0  0  0
  6 10  1  0  0  0
  7 53  1  0  0  0
  7 54  1  0  0  0
  7 55  1  0  0  0
  8  9  1  0  0  0
  8 12  1  0  0  0
  8 13  1  0  0  0
  9 56  1  0  0  0
 57  9  1  0  0  0
  9 58  1  0  0  0
 10 59  1  0  0  0
 11 30  1  0  0  0
 11 33  1  0  0  0
 12 60  1  0  0  0
 14 13  1  0  0  0
 13 61  1  0  0  0
 13 62  1  0  0  0
 14 15  1  0  0  0
 14 18  1  0  0  0
 15 16  2  0  0  0
 15 63  1  0  0  0
 16 17  1  0  0  0
 19 16  1  0  0  0
 18 17  2  0  0  0
 19 20  1  0  0  0
 19 64  1  0  0  0
 19 65  1  0  0  0
 20 21  1  0  0  0
 21 22  1  0  0  0
 21 23  2  0  0  0
 24 22  2  0  0  0
 28 22  1  0  0  0
 24 25  1  0  0  0
 66 24  1  0  0  0
 26 25  2  0  0  0
 67 25  1  0  0  0
 26 27  1  0  0  0
 26 29  1  0  0  0
 27 28  2  0  0  0
 68 27  1  0  0  0
 69 28  1  0  0  0
 31 30  2  0  0  0
 31 32  1  0  0  0
 32 33  2  0  0  0
 32 34  1  0  0  0
 70 33  1  0  0  0
 34 35  1  0  0  0
 71 34  1  0  0  0
 72 34  1  0  0  0
 35 36  1  0  0  0
 37 36  2  0  0  0
 38 36  1  0  0  0
 38 39  2  0  0  0
 43 38  1  0  0  0
 39 40  1  0  0  0
 39 73  1  0  0  0
 41 40  2  0  0  0
 74 40  1  0  0  0
 41 42  1  0  0  0
 41 44  1  0  0  0
 42 43  2  0  0  0
 42 75  1  0  0  0
 43 76  1  0  0  0
M  END
>  <MOL_ID>
molbank-2011-M721-s002-mod

>  <DOI>
10.3390/M721

$$$$

File : molbank-2011-M720-s001.mol

 26 29  0  0  0  0  0  0  0  0999 V2000
    3.9834   -1.6246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6519   -1.1514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5672   -0.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8280    0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2299   -1.2817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1522   -0.4632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3480   -0.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9317   -0.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4727   -1.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3890   -2.2734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0173    0.4826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4121   -3.0863    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.0485   -2.5582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7380   -1.7920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0834   -1.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2796   -2.6563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6166   -1.2240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8504   -2.7609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3861   -3.9148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3358   -4.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3614   -5.1324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3491   -5.5681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0689   -5.1726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0883   -4.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1015   -1.0482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6833   -0.3292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
 13 14  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 16 12  1  0  0  0  0
  7  8  1  0  0  0  0
 15 17  1  0  0  0  0
  8  9  1  0  0  0  0
 13 18  1  0  0  0  0
  9  5  1  0  0  0  0
 12 19  1  0  0  0  0
  6  7  1  0  0  0  0
 19 20  2  0  0  0  0
  4  6  1  0  0  0  0
 20 21  1  0  0  0  0
  9 10  2  0  0  0  0
 21 22  2  0  0  0  0
  5  6  2  0  0  0  0
 22 23  1  0  0  0  0
  7 11  2  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 15 16  2  0  0  0  0
 14 25  1  0  0  0  0
 25  8  2  0  0  0  0
  1  2  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2011-M720-s001

>  <DOI>
10.3390/M720

$$$$

File : molbank-2011-M720-s001-mod.mol

 26 29  0  0  0  0  0  0  0  0999 V2000
    0.2144   -4.5442    4.7194 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4193   -4.4989    5.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5779   -4.1278    4.7448 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5457   -3.7969    3.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1653   -4.2152    3.3688 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3432   -3.8370    2.7025 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0198   -3.5396    1.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4269   -3.7525    1.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9640   -4.1769    2.4078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1236   -4.4468    2.6527 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8063   -3.1836    0.4300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6518   -4.3686   -0.4759 N   0  0  3  0  0  0  0  0  0  0  0  0
   -3.3626   -4.6047   -0.7758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5988   -3.7002   -0.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4996   -2.9057    0.6998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7106   -3.3123    0.4395 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1234   -1.7869    1.6367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8437   -5.6570   -1.7215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7528   -5.0608   -0.9976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6990   -6.4399   -1.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7860   -7.1194   -1.6639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9269   -6.4276   -2.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9835   -5.0542   -1.8770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9019   -4.3697   -1.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1401   -3.5877   -0.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6223   -3.3756   -0.9883 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
 13 14  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 16 12  1  0  0  0  0
  7  8  1  0  0  0  0
 15 17  1  0  0  0  0
  8  9  1  0  0  0  0
 13 18  1  0  0  0  0
  9  5  1  0  0  0  0
 12 19  1  0  0  0  0
  6  7  1  0  0  0  0
 19 20  2  0  0  0  0
  4  6  1  0  0  0  0
 20 21  1  0  0  0  0
  9 10  2  0  0  0  0
 21 22  2  0  0  0  0
  5  6  2  0  0  0  0
 22 23  1  0  0  0  0
  7 11  2  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 15 16  2  0  0  0  0
 14 25  1  0  0  0  0
 25  8  2  0  0  0  0
  1  2  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2011-M720-s001-mod

>  <DOI>
10.3390/M720

$$$$

File : molbank-2011-M719-s001.mol

 41 44  0  0  0  0  0  0  0  0999 V2000
   16.5593    1.7935    3.9418 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.3676    0.5163    3.2403 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.2313    1.5500    2.7922 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3405    1.9756    1.4863 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1328    2.3617    1.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2742    1.8309    0.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3572    2.1156   -0.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1122    1.2757    1.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3946    1.1959    0.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0003    0.8380    2.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2077    0.4415    2.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0482    0.9742    3.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9571    0.6745    4.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2911    0.1030    4.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5943   -0.5092    4.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3410    0.2181    5.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9497    0.1212    6.4739 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0586   -0.0507    6.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8489    0.2724    7.5044 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5656    0.2020    8.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1631    0.5280    7.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7735    0.6388    7.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5875    0.6238    5.9145 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4832    0.7957    5.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6792    0.4631    4.8614 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8171   -0.4219    2.7372 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0820   -0.4772    2.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1626   -1.3180    2.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9137    0.4521    2.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5598    1.3622    2.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3658   -0.0105    0.7723 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8822   -1.2730    0.5526 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9967   -1.8554    1.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2286   -1.6778   -0.7263 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5574   -2.5364   -0.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0869   -0.8173   -1.7876 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3267   -1.0897   -2.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5939    0.4387   -1.5828 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5060    1.0268   -2.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2248    0.8376   -0.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8752    1.6900   -0.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 14  1  0  0  0  0
  2 25  1  0  0  0  0
  2 29  1  0  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  0  0  0  0  0
  6  7  1  0  0  0  0
  6  8  0  0  0  0  0
  8  9  1  0  0  0  0
  8 10  0  0  0  0  0
 10 11  1  0  0  0  0
 10 12  0  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 26  1  0  0  0  0
 16 17  0  0  0  0  0
 16 25  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  0  0  0  0  0
 19 20  1  0  0  0  0
 19 21  0  0  0  0  0
 21 22  1  0  0  0  0
 21 23  0  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  0  0  0  0  0
 31 40  0  0  0  0  0
 32 33  1  0  0  0  0
 32 34  0  0  0  0  0
 34 35  1  0  0  0  0
 34 36  0  0  0  0  0
 36 37  1  0  0  0  0
 36 38  0  0  0  0  0
 38 39  1  0  0  0  0
 38 40  0  0  0  0  0
 40 41  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2011-M719-s001

>  <DOI>
10.3390/M719

$$$$

File : molbank-2011-M719-s001-mod.mol

 41 44  0  0  0  0  0  0  0  0999 V2000
    0.2781    2.2089    0.1719 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6982    3.6788   -1.1452 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1799    0.3982    0.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8397   -0.1141    1.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3232    0.3011    2.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3882   10.3734    7.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4030    9.2835    7.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4030   16.4632   12.3797 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4177   15.3734   12.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4177   22.5531   17.3857 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4325   21.4632   17.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2876   -0.0338    0.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7576    0.3312   -0.7190 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0618    2.5179    0.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5674    2.0172    0.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3186    4.0192    0.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4325   28.6430   22.3916 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4473   27.5531   22.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
   30.4473   34.7329   27.3976 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4621   33.6430   27.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
   35.4621   40.8228   32.4036 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.4769   39.7329   32.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3220    3.5460    1.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3882    3.3455    1.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8160    4.2835    0.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5836    1.9589   -1.2648 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2236    0.9381   -1.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2219    2.5761   -2.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1145    1.9618   -1.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4805    1.5153   -2.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6287    1.1608   -0.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.4769   46.9127   37.4096 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.4916   45.8228   37.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
   45.4916   53.0025   42.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.5064   51.9127   42.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
   50.5064   59.0924   47.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
   50.5212   58.0025   47.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
   55.5212   65.1823   52.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
   55.5360   64.0924   52.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
   60.5360   71.2722   57.4336 C   0  0  0  0  0  0  0  0  0  0  0  0
   60.5508   70.1823   57.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 14  1  0  0  0  0
  2 25  1  0  0  0  0
  2 29  1  0  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  0  0  0  0  0
  6  7  1  0  0  0  0
  6  8  0  0  0  0  0
  8  9  1  0  0  0  0
  8 10  0  0  0  0  0
 10 11  1  0  0  0  0
 10 12  0  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 26  1  0  0  0  0
 16 17  0  0  0  0  0
 16 25  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  0  0  0  0  0
 19 20  1  0  0  0  0
 19 21  0  0  0  0  0
 21 22  1  0  0  0  0
 21 23  0  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  0  0  0  0  0
 31 40  0  0  0  0  0
 32 33  1  0  0  0  0
 32 34  0  0  0  0  0
 34 35  1  0  0  0  0
 34 36  0  0  0  0  0
 36 37  1  0  0  0  0
 36 38  0  0  0  0  0
 38 39  1  0  0  0  0
 38 40  0  0  0  0  0
 40 41  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2011-M719-s001-mod

>  <DOI>
10.3390/M719

$$$$

File : molbank-2011-M718-s001.mol

 18 18  0  0  0  0  0  0  0  0999 V2000
    9.1842   -7.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6138   -7.7318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9004   -7.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6138   -8.5588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1842   -8.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9022   -8.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3298   -8.9722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0458   -8.5588    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.7618   -8.9722    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.4778   -8.5588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1938   -8.9722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9098   -8.5588    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.6259   -8.9722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7618   -9.7990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9098   -7.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0458   -7.7321    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.7621   -7.3185    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   11.3296   -7.3185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0  0  0  0
  5  6  2  0  0  0  0
  2  3  1  0  0  0  0
  1  5  1  0  0  0  0
  4  2  2  0  0  0  0
  3  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 16 18  2  0  0  0  0
 16 17  1  0  0  0  0
  8 16  1  0  0  0  0
G   16  8
NO2
M  CHG  2  16   1  17  -1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  16  17  18
M  SBL   1  1  18
M  SMT   1 NO2
M  SBV   1  18    0.0000   -0.8267
M  END
>  <MOL_ID>
molbank-2011-M718-s001

>  <DOI>
10.3390/M718

$$$$

File : molbank-2011-M718-s001-mod.mol

 18 18  0  0  0  0  0  0  0  0999 V2000
   -0.0167    1.3781    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3773    1.4107   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1709    2.0855    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3960    0.0285   -0.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2084   -0.6789   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7112   -0.7071   -0.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1417   -0.9488   -1.4866 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.5337   -1.5834   -1.5056 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.9578   -1.8215   -2.9320 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0904   -1.3295   -3.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5144   -1.5676   -4.7958 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.6720   -0.2248   -5.5119 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4662   -0.7055   -0.8717 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8496   -2.3145   -4.8130 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1858   -1.8488   -2.1365 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.0048   -2.9685   -1.6926 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.5720   -1.4774   -3.1208 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0  0  0  0
  5  6  2  0  0  0  0
  2  3  1  0  0  0  0
  1  5  1  0  0  0  0
  4  2  2  0  0  0  0
  3  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 16 18  2  0  0  0  0
 16 17  1  0  0  0  0
  8 16  1  0  0  0  0
G   16  8
NO2
M  CHG  2  16   1  17  -1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  16  17  18
M  SBL   1  1  18
M  SMT   1 NO2
M  SBV   1  18    0.0000   -0.8267
M  END
>  <MOL_ID>
molbank-2011-M718-s001-mod

>  <DOI>
10.3390/M718

$$$$

File : molbank-2011-M717-s001.mol

 17 19  0  0  0  0  0  0  0  0  1 V2000
   22.5475   -4.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5475   -6.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3956   -4.0671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3956   -6.7271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2439   -4.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2439   -6.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6993   -6.7271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8512   -6.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6993   -8.0572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.0030   -6.7272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8511   -8.7222    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.0030   -8.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8511  -10.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0030  -10.7170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.1547   -8.7221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.1547  -10.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3065  -10.7171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  8  7  1  0  0  0  0
  9  7  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
  2  7  1  0  0  0  0
 13 11  1  0  0  0  0
 12 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15 12  2  0  0  0  0
 16 14  1  0  0  0  0
 16 15  1  0  0  0  0
 16 17  2  0  0  0  0
M  END
>  <MOL_ID>
molbank-2011-M717-s001

>  <DOI>
10.3390/M717

$$$$

File : molbank-2011-M717-s001-mod.mol

 17 19  0  0  0  0  0  0  0  0  1 V2000
   -0.0169    1.3928    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1701    2.0953    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2249   -0.6793   -0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3776    1.4198   -0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4040    0.0363   -0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2627   -0.7621    0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2015   -2.2637    0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3753   -0.1076    0.0304 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4503   -2.8475    0.6708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6079   -0.7584    0.0586 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6602   -2.1192    0.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8665   -0.0024    0.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8349   -0.7341   -0.7783 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7307   -2.7655   -0.2278 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7691   -2.1152   -0.8128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7111   -2.7975   -1.4109 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  8  7  1  0  0  0  0
  9  7  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
  2  7  1  0  0  0  0
 13 11  1  0  0  0  0
 12 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15 12  2  0  0  0  0
 16 14  1  0  0  0  0
 16 15  1  0  0  0  0
 16 17  2  0  0  0  0
M  END
>  <MOL_ID>
molbank-2011-M717-s001-mod

>  <DOI>
10.3390/M717

$$$$

File : molbank-2011-M716-s001.mol

 85100  0  0  0  0  0  0  0  0999 V2000
   -1.0521   -0.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7603   -1.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3663   -0.8452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4306   -0.4499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8576   -0.3774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7483    1.0549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0502    0.7477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8643    0.3839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4538    0.4636    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3661    0.8755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0588   -0.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0660    0.7966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7742    1.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3800    0.8820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4599    0.4563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8563    0.3989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0129    1.0768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7928   -1.0483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0796   -0.7565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8781   -0.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4525   -0.4422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3800   -0.8539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0163   -1.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0728    0.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5345    1.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9481    1.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0567    0.8633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7501    0.5618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3365    0.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2288    1.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7694    0.1334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3677   -0.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1215    0.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1503   -0.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7212   -0.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5096   -0.0101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7270    0.3218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1398   -0.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5125    0.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5345   -1.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9481   -1.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0567   -0.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7501   -0.5511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3365   -0.6654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2288   -1.0813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7694   -0.1227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3677    0.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1215   -0.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1503    0.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7212    0.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5096    0.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7270   -0.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1398    0.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5125   -0.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3822   -2.5131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2679   -2.9267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8526   -3.0353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5511   -2.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6654   -2.3151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0813   -2.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1227   -2.7479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0275   -2.3462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3076   -2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3974   -2.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3940   -1.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0208   -1.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3111   -1.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0938   -3.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1188   -3.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4144    2.5131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3001    2.9267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8847    3.0353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5833    2.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6975    2.3151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1134    2.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1549    2.7479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0047    2.3462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3398    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3652    2.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3619    1.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0114    1.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3433    1.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0616    3.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1510    3.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0670    0.0243    0.0000 Cu  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  1  5  1  0
  5 11  2  0
  3 23  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  6 10  2  0
 10 17  1  0
  8 11  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 12 16  1  0
 16 24  1  0
 14 17  2  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 18 22  1  0
 22 23  2  0
 20 24  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 25 30  2  0
 28 31  1  0
 31 32  1  0
 32 33  2  0
 29 33  1  0
 32 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 33  1  0
 38 31  1  0
 39 38  1  0
 11 36  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 40 45  2  0
 43 46  1  0
 46 47  1  0
 47 48  2  0
 44 48  1  0
 47 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  2  0
 52 48  1  0
 53 46  1  0
 54 53  1  0
 24 51  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 55 60  2  0
 58 61  1  0
 61 62  1  0
 62 63  2  0
 59 63  1  0
 62 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  2  0
 67 63  1  0
 68 61  1  0
 69 68  1  0
 23 66  1  0
 70 71  1  0
 71 72  2  0
 72 73  1  0
 73 74  2  0
 74 75  1  0
 70 75  2  0
 73 76  1  0
 76 77  1  0
 77 78  2  0
 74 78  1  0
 77 79  1  0
 79 80  2  0
 80 81  1  0
 81 82  2  0
 82 78  1  0
 83 76  1  0
 84 83  1  0
 81 17  1  0
M  END
>  <MOL_ID>
molbank-2011-M716-s001

>  <DOI>
10.3390/M716

$$$$

File : molbank-2011-M716-s001-mod.mol

 85100  0  0  0  0  0  0  0  0999 V2000
   -0.0163    1.3491    0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3678   -0.3990   -0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1197    0.7016   -0.0209 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3382    1.7809   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8545    4.9027   -0.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4815    4.8842   -0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0702    3.5429   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1963    2.7557   -0.0464 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3010    3.5730   -0.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7266    3.1392    0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4595    0.1135   -0.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4427    1.4659   -0.2267 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0786    1.8601   -0.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3260    0.7600   -0.1620 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1058   -0.3186   -0.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6552    3.2057   -0.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5956   -3.4416   -0.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9672   -3.4222   -0.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3755   -2.0809   -0.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2494   -1.2943   -0.1248 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1471   -2.1123   -0.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7930   -1.7458   -0.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7165   -1.6764   -0.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7161    5.8779   -3.8036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3892    6.9258   -3.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0064    7.3753   -1.9490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9364    6.7765   -1.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2569    5.7166   -1.9087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6538    5.2725   -3.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3474    7.0154   -0.0618 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2981    6.1414    0.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1920    5.3029   -0.9758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4096    5.9829    1.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5569    5.0217    1.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6718    4.1798    0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2079    4.3234   -1.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7754    8.0489    0.8841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8292    7.4696    1.8302 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3568   -4.4986    3.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9954   -5.5315    2.5261 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5462   -5.9514    1.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4419   -5.3387    0.7077 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7974   -4.2940    1.3862 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -3.8792    2.6318 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7868   -5.5497   -0.4925 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7279   -4.6722   -0.6230 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6833   -3.8600    0.5225 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7827   -4.4900   -1.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8205   -3.5312   -1.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7667   -2.7154   -0.3726 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7036   -2.8828    0.6471 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1629   -6.5600   -1.4844 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4237   -7.8663   -1.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6275   -4.6146   -3.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2628   -5.6834   -3.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8508   -6.1272   -1.9121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7877   -5.5028   -1.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1464   -4.4219   -1.8888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5731   -3.9831   -3.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1744   -5.7314   -0.0475 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1462   -4.8303    0.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0794   -3.9839   -0.9693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2467   -4.6528    1.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6925   -3.6655    1.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7682   -2.8154    0.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1231   -2.9777   -1.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5609   -6.7801    0.8997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7747   -8.0570    0.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9729    5.8280    3.9783 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6259    6.9303    3.4485 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2477    7.4503    2.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2026    6.8685    1.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5435    5.7535    2.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9353    5.2384    3.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6237    7.1719    0.2984 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6008    6.2869    0.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5022    5.3745    1.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7308    6.1754   -1.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7897    5.1889   -1.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6824    4.2733   -0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5439    4.3690    1.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0366    8.2757   -0.5720 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1176    7.7865   -1.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9954   13.2757    8.9783 Cu  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  1  5  1  0
  5 11  2  0
  3 23  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  6 10  2  0
 10 17  1  0
  8 11  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 12 16  1  0
 16 24  1  0
 14 17  2  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 18 22  1  0
 22 23  2  0
 20 24  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 25 30  2  0
 28 31  1  0
 31 32  1  0
 32 33  2  0
 29 33  1  0
 32 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 33  1  0
 38 31  1  0
 39 38  1  0
 11 36  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 40 45  2  0
 43 46  1  0
 46 47  1  0
 47 48  2  0
 44 48  1  0
 47 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  2  0
 52 48  1  0
 53 46  1  0
 54 53  1  0
 24 51  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 55 60  2  0
 58 61  1  0
 61 62  1  0
 62 63  2  0
 59 63  1  0
 62 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  2  0
 67 63  1  0
 68 61  1  0
 69 68  1  0
 23 66  1  0
 70 71  1  0
 71 72  2  0
 72 73  1  0
 73 74  2  0
 74 75  1  0
 70 75  2  0
 73 76  1  0
 76 77  1  0
 77 78  2  0
 74 78  1  0
 77 79  1  0
 79 80  2  0
 80 81  1  0
 81 82  2  0
 82 78  1  0
 83 76  1  0
 84 83  1  0
 81 17  1  0
M  END
>  <MOL_ID>
molbank-2011-M716-s001-mod

>  <DOI>
10.3390/M716

$$$$

File : molbank-2011-M715-s001.mol

 24 25  0  0  0  0  0  0  0  0  1 V2000
   12.2012    4.5535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8679    3.5912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7568    3.5912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2012    2.6290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4235    3.5912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5346    3.5912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0902    2.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5346    1.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4235    1.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2014    3.5913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8680    2.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7569    2.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2013    1.6668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2985    1.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    0.5555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1873    3.5911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1874    1.6666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6318    2.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2985    2.6286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8540    3.5909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9651    3.5910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5207    2.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9652    1.6665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8541    1.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0
  3  2  1  0
  4  3  1  0
  7  4  1  0
 11  9  1  0
  9  8  2  0
  8  7  1  0
  7  6  2  0
  6  5  1  0
  5 11  2  0
 12 10  2  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 17 14  1  0
 17 15  1  0
 18 16  2  0
 18 17  1  0
 22 18  1  0
 24 23  1  0
 23 22  2  0
 22 21  1  0
 21 20  2  0
 20 19  1  0
 19 24  2  0
M  END
>  <MOL_ID>
molbank-2011-M715-s001

>  <DOI>
10.3390/M715

$$$$

File : molbank-2011-M715-s001-mod.mol

 24 25  0  0  0  0  0  0  0  0  1 V2000
   -2.1085   -0.7718   -1.8201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2403    1.4116   -1.6443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1486   -0.0896   -1.5497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -0.6693   -1.1647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0838   -3.9259    0.4473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0687   -2.5594    0.2771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0141   -2.0169   -1.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0255   -2.8502   -2.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0104   -4.2177   -1.9517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0276   -6.9618   -1.4610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0445   -4.7675   -0.6679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0614   -6.2318   -0.4904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1143   -6.7597    0.7481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1280   -8.2083    0.8472 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5995   -8.8779   -0.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5301   -8.7782    2.8962 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2360   -8.7210    0.6956 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9856   -8.9748    1.7865 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9408  -10.4601    1.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1739  -10.2007    0.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8884   -9.7186    0.3608 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3621   -9.4922    1.6335 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1411   -9.7561    2.7612 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4249  -10.2384    2.6115 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0
  3  2  1  0
  4  3  1  0
  7  4  1  0
 11  9  1  0
  9  8  2  0
  8  7  1  0
  7  6  2  0
  6  5  1  0
  5 11  2  0
 12 10  2  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 17 14  1  0
 17 15  1  0
 18 16  2  0
 18 17  1  0
 22 18  1  0
 24 23  1  0
 23 22  2  0
 22 21  1  0
 21 20  2  0
 20 19  1  0
 19 24  2  0
M  END
>  <MOL_ID>
molbank-2011-M715-s001-mod

>  <DOI>
10.3390/M715

$$$$

File : molbank-2011-M714-s001.mol

 39 44  0  0  1  0  0  0  0  0  7 V2000
   19.9451  -12.4245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2801  -13.5763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2801  -11.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9501  -13.5763    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9501  -11.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2851  -12.4245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6808   -7.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8327   -6.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9574   -8.8300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8210   -7.7540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2801   -8.9690    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3268   -5.6654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4658   -6.9881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1118   -5.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3898   -7.7699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0358   -5.9062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1748   -7.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0859   -8.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1619   -7.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4969   -9.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2379   -8.1650    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.8269   -9.4299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.3137   -4.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3137   -5.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1619   -3.3933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1619   -6.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0101   -4.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0101   -5.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6087  -10.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9314  -10.3669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0677  -11.7209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7132  -11.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8495  -12.7969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1722  -12.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6144   -5.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8094   -6.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2917   -5.6491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9451  -10.1209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2751  -10.1209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  8  7  1  0  0  0  0
  9  7  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 11 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14 12  2  0  0  0  0
 15 13  2  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 17 16  2  0  0  0  0
  7 13  1  0  0  0  0
 19 18  1  0  0  0  0
 20 18  2  0  0  0  0
 21 19  2  0  0  0  0
 22 20  1  0  0  0  0
 22 21  1  0  0  0  0
 10 18  1  1  0  0  0
 24 23  1  0  0  0  0
 25 23  2  0  0  0  0
 26 24  2  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
 28 27  2  0  0  0  0
 19 26  1  0  0  0  0
 30 29  1  0  0  0  0
 31 29  2  0  0  0  0
 32 30  2  0  0  0  0
 33 31  1  0  0  0  0
 34 32  1  0  0  0  0
 34 33  2  0  0  0  0
 22 29  1  0  0  0  0
  8 35  1  6  0  0  0
 10 36  1  6  0  0  0
  8 37  1  1  0  0  0
 11 38  1  0  0  0  0
 38 39  2  0  0  0  0
  3 38  1  0  0  0  0
A   35
HA
A   36
HX
A   37
HB
M  END
>  <MOL_ID>
molbank-2011-M714-s001

>  <DOI>
10.3390/M714

$$$$

File : molbank-2011-M714-s001-mod.mol

 39 44  0  0  1  0  0  0  0  0  7 V2000
   -2.2607    2.8919    0.4920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8233    1.6568    0.7488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8753    3.0435    0.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0733    0.6311    1.0997 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1190    1.9284    0.9839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7645    0.7306    1.2217 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2297    3.8103    0.8262 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3280    5.2948    0.5567 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9969    3.4416    0.7599 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8680    5.7258    0.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1088    4.4745    0.4669 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1563    1.5598    1.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3697    2.9204    1.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2274    0.7333    1.6168 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6683    3.4339    1.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5110    1.2488    1.6542 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7298    2.5955    1.4239 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7027    6.2800   -1.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3191    5.5506   -2.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8905    7.5651   -1.4487 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2807    6.3812   -3.2409 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6365    7.6553   -2.7804 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4210    2.2971   -2.9425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1411    3.6480   -2.9030 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4413    1.3920   -2.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0127    4.0995   -2.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5883    1.8346   -1.7164 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8780    3.1832   -1.6709 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7160    8.8190   -3.5568 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4283    8.7706   -4.9143 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0772   10.0241   -2.9691 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5021    9.9204   -5.6758 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1491   11.1705   -3.7359 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8620   11.1191   -5.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9082    6.0234    1.7706 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    6.7528    1.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1792    5.5592   -0.6869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2273    4.3481    0.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9005    5.3051    0.0139 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  8  7  1  0  0  0  0
  9  7  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 11 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14 12  2  0  0  0  0
 15 13  2  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 17 16  2  0  0  0  0
  7 13  1  0  0  0  0
 19 18  1  0  0  0  0
 20 18  2  0  0  0  0
 21 19  2  0  0  0  0
 22 20  1  0  0  0  0
 22 21  1  0  0  0  0
 10 18  1  0  0  0  0
 24 23  1  0  0  0  0
 25 23  2  0  0  0  0
 26 24  2  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
 28 27  2  0  0  0  0
 19 26  1  0  0  0  0
 30 29  1  0  0  0  0
 31 29  2  0  0  0  0
 32 30  2  0  0  0  0
 33 31  1  0  0  0  0
 34 32  1  0  0  0  0
 34 33  2  0  0  0  0
 22 29  1  0  0  0  0
  8 35  1  0  0  0  0
 10 36  1  0  0  0  0
  8 37  1  0  0  0  0
 11 38  1  0  0  0  0
 38 39  2  0  0  0  0
  3 38  1  0  0  0  0
A   35
HA
A   36
HX
A   37
HB
M  END
>  <MOL_ID>
molbank-2011-M714-s001-mod

>  <DOI>
10.3390/M714

$$$$

File : molbank-2011-M713-s001.mol

 20 21  0  0  0  0  0  0  0  0999 V2000
    4.2855   -7.1494    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8444   -6.5314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4290   -5.8181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6196   -5.9954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5435   -6.8116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8193   -7.2359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6717   -6.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3386   -5.1050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9189   -5.8181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3264   -6.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1535   -6.5420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5714   -5.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1614   -5.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0819   -5.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6632   -5.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8357   -5.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4150   -4.3848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3958   -5.8208    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.8110   -6.5331    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.8051   -5.1051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  5  6  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
  4  5  2  0  0  0  0
  9 14  1  0  0  0  0
  2  7  1  0  0  0  0
 14 15  2  0  0  0  0
  2  3  2  0  0  0  0
 15 16  1  0  0  0  0
 16  3  1  0  0  0  0
  1  2  1  0  0  0  0
 16 17  2  0  0  0  0
 12 18  1  0  0  0  0
  8  9  2  0  0  0  0
  3  4  1  0  0  0  0
  9 10  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
G   18 12
NO2
M  CHG  2  18   1  19  -1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  18  19  20
M  SBL   1  1  16
M  SMT   1 NO2
M  SBV   1  16   -0.8200    0.0000
M  END
>  <MOL_ID>
molbank-2011-M713-s001

>  <DOI>
10.3390/M713

$$$$

File : molbank-2011-M713-s001-mod.mol

 20 21  0  0  0  0  0  0  0  0999 V2000
   -0.0217    1.7508    0.0117 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6800    1.8468   -0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2342    0.6037   -0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2511   -0.4541   -0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2250   -0.8788    0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4645    3.1335   -0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4280   -2.8411   -0.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0491   -2.6076   -0.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1638   -3.6905   -0.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6559   -4.9785   -0.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0219   -5.2012   -0.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9044   -4.1350   -0.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5323   -1.2298   -0.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2014   -1.0086   -0.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6872    0.3621   -0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4610    1.3029   -0.0350 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5417   -6.5871   -0.1042 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.7680   -7.5278   -0.1008 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.7432   -6.7868   -0.1170 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  5  6  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
  4  5  2  0  0  0  0
  9 14  1  0  0  0  0
  2  7  1  0  0  0  0
 14 15  2  0  0  0  0
  2  3  2  0  0  0  0
 15 16  1  0  0  0  0
 16  3  1  0  0  0  0
  1  2  1  0  0  0  0
 16 17  2  0  0  0  0
 12 18  1  0  0  0  0
  8  9  2  0  0  0  0
  3  4  1  0  0  0  0
  9 10  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
G   18 12
NO2
M  CHG  2  18   1  19  -1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  18  19  20
M  SBL   1  1  16
M  SMT   1 NO2
M  SBV   1  16   -0.8200    0.0000
M  END
>  <MOL_ID>
molbank-2011-M713-s001-mod

>  <DOI>
10.3390/M713

$$$$

File : molbank-2011-M712-s001.mol

 22 23  0  0  0  0  0  0  0  0  1 V2000
   13.3125    0.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2014    0.7044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2014    2.6289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6458    1.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8681    2.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9792    2.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5347    1.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9792    0.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8681    0.7045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3125    1.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2014    1.6667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2986    1.6666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    0.5555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    3.5911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    1.6666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6319    2.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2986    2.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8541    3.5910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9652    3.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5208    2.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9653    1.6666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8542    1.6665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  4  2  1  0
  4  3  2  0
  7  4  1  0
 10  9  1  0
  9  8  2  0
  8  7  1  0
  7  6  2  0
  6  5  1  0
  5 10  2  0
 11 10  1  0
 12 11  1  0
 15 12  1  0
 15 13  1  0
 16 14  2  0
 16 15  1  0
 20 16  1  0
 22 21  1  0
 21 20  2  0
 20 19  1  0
 19 18  2  0
 18 17  1  0
 17 22  2  0
M  END
>  <MOL_ID>
molbank-2011-M712-s001

>  <DOI>
10.3390/M712

$$$$

File : molbank-2011-M712-s001-mod.mol

 22 23  0  0  0  0  0  0  0  0  1 V2000
   -0.0176    1.4478    0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2179    0.0157    0.0233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1901   -0.6321    0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1238   -4.2284   -0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0659   -2.8529   -0.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2473   -2.1057    0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4830   -2.7592    0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5319   -4.1351    0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3547   -4.8743   -0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4074   -6.2303   -0.0175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1603   -6.9279   -0.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9231   -6.2190    1.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4854   -8.9671    1.7012 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3959   -6.9642    1.3216 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1752   -8.0332    2.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7868   -8.1380    6.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0153   -7.0392    5.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4951   -6.9990    3.9547 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7366   -8.0699    3.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5099   -9.1754    4.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0361   -9.2031    5.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  4  2  1  0
  4  3  2  0
  7  4  1  0
 10  9  1  0
  9  8  2  0
  8  7  1  0
  7  6  2  0
  6  5  1  0
  5 10  2  0
 11 10  1  0
 12 11  1  0
 15 12  1  0
 15 13  1  0
 16 14  2  0
 16 15  1  0
 20 16  1  0
 22 21  1  0
 21 20  2  0
 20 19  1  0
 19 18  2  0
 18 17  1  0
 17 22  2  0
M  END
>  <MOL_ID>
molbank-2011-M712-s001-mod

>  <DOI>
10.3390/M712

$$$$

File : molbank-2011-M711-s001.mol

 32 34  0  0  0  0  0  0  0  0  1 V2000
    9.4374    3.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5485    3.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5485    1.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4374    1.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9790    1.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8679    1.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3124    2.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8680    3.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9791    3.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5346    2.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2013    3.5952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6457    2.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2012    0.5596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2013    1.6707    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8818    2.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2152    3.5952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7707    2.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1041    1.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2152    1.6707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4513    4.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5624    4.5573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1179    3.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5624    2.6329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4512    2.6329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8957    3.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2291    4.5574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7846    3.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2290    1.5218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2290    2.6329    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3262    2.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2151    2.6330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1040    2.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 15  4  1  0
  4  3  2  0
  3 32  1  0
 32  2  2  0
  2  1  1  0
  1 15  2  0
 10  9  1  0
  9  8  2  0
  8  7  1  0
  7  6  2  0
  6  5  1  0
  5 10  2  0
 12 10  1  0
 12 11  2  0
 14 12  1  0
 14 13  1  0
 18 14  1  0
 17 15  1  0
 17 16  2  0
 19 17  1  0
 19 18  1  0
 25 24  1  0
 24 23  2  0
 23 22  1  0
 22 21  2  0
 21 20  1  0
 20 25  2  0
 27 25  1  0
 27 26  2  0
 29 27  1  0
 29 28  1  0
 30 29  1  0
 31 30  1  0
 32 31  1  0
M  END
>  <MOL_ID>
molbank-2011-M711-s001

>  <DOI>
10.3390/M711

$$$$

File : molbank-2011-M711-s001-mod.mol

 32 34  0  0  0  0  0  0  0  0  1 V2000
   -0.0166    1.3726    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4119    0.0209   -0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4022    1.3976   -0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8246    7.0965   -3.9732 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0502    7.5538   -5.2551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0134    7.9312   -6.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3093    7.8524   -5.5770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5487    7.3965   -4.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4802    7.0146   -3.4844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8667    6.4552   -1.6886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7294    6.5255   -2.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    6.2136   -1.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3046    6.1575   -1.3293 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1856    2.0860    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2163    4.1789    0.0024 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1704    3.5605    0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0577    5.6729    0.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0034    4.2222    0.0243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6918   -2.6885   -4.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2125   -2.7017   -5.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0151   -3.7988   -6.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2947   -4.8890   -5.6428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7682   -4.8884   -4.3676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9641   -3.7850   -3.5356 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2301   -4.7340   -1.7654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4032   -3.7777   -2.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0995   -1.9475   -1.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5941   -2.7107   -1.3667 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0383   -2.7034   -0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2281   -2.0416   -0.0193 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2141   -0.6847   -0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
 15  4  1  0
  4  3  2  0
  3 32  1  0
 32  2  2  0
  2  1  1  0
  1 15  2  0
 10  9  1  0
  9  8  2  0
  8  7  1  0
  7  6  2  0
  6  5  1  0
  5 10  2  0
 12 10  1  0
 12 11  2  0
 14 12  1  0
 14 13  1  0
 18 14  1  0
 17 15  1  0
 17 16  2  0
 19 17  1  0
 19 18  1  0
 25 24  1  0
 24 23  2  0
 23 22  1  0
 22 21  2  0
 21 20  1  0
 20 25  2  0
 27 25  1  0
 27 26  2  0
 29 27  1  0
 29 28  1  0
 30 29  1  0
 31 30  1  0
 32 31  1  0
M  END
>  <MOL_ID>
molbank-2011-M711-s001-mod

>  <DOI>
10.3390/M711

$$$$

File : molbank-2010-M710-s001.mol

 36 38  0  0  0  0  0  0  0  0  1 V2000
    5.2775    6.4584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1664    5.3473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1664    8.3829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1664    6.4584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6108    7.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2775    7.4206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8330    8.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9441    8.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4997    7.4206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9442    6.4584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8330    6.4584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6386    2.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7497    3.6112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7497    0.5756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7497    2.5001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3053    1.5378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6386    1.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0831    0.5756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9720    0.5756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4164    1.5378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9720    2.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0831    2.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6386    6.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7497    5.3811    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7497    6.4922    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7497    8.4167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3053    7.4545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6386    7.4545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0831    6.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9719    6.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4164    7.4545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9719    8.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0830    8.4168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0206    3.4884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6873    4.4506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5761    4.4506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 36  1  1  0
  4  1  1  0
  4  2  1  0
  5  3  2  0
  5  4  1  0
  9  5  1  0
 11 10  1  0
 10  9  2  0
  9  8  1  0
  8  7  2  0
  7  6  1  0
  6 11  2  0
 35 12  1  0
 15 12  1  0
 15 13  1  0
 16 14  2  0
 16 15  1  0
 20 16  1  0
 22 21  1  0
 21 20  2  0
 20 19  1  0
 19 18  2  0
 18 17  1  0
 17 22  2  0
 35 23  1  0
 25 23  1  0
 25 24  1  0
 27 25  1  0
 27 26  2  0
 31 27  1  0
 33 32  1  0
 32 31  2  0
 31 30  1  0
 30 29  2  0
 29 28  1  0
 28 33  2  0
 36 34  1  0
 36 35  1  0
M  END
>  <MOL_ID>
molbank-2010-M710-s001

>  <DOI>
10.3390/M710

$$$$

File : molbank-2010-M710-s001-mod.mol

 36 38  0  0  0  0  0  0  0  0  1 V2000
   -0.0178    1.4648    0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8449    2.0665    0.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3305    2.1881   -2.2105 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3566    1.9719   -0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9425    2.3068   -1.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9279    3.7758   -1.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3294    3.4328    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0351    2.9556    0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3295    2.8185   -1.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9392    3.1663   -2.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2339    3.6428   -2.3867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5939   -1.3693   -1.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6005   -2.0435   -1.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8467    0.2715   -2.9130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0307   -1.4002   -1.4625 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5607   -0.5347   -2.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7267   -0.6234   -3.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1857   -1.5132   -2.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8334   -1.4901   -1.9907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0107   -0.5659   -2.6366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5628    0.3290   -3.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9166    0.2949   -3.8176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6018   -1.3047    1.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6083   -0.8752    1.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0402   -1.5468    1.3793 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8621   -3.5441    0.4246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5740   -2.7025    0.9370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7447   -3.4038    1.3321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1999   -2.2162    1.7871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8460   -1.9824    1.6623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0256   -2.9468    1.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5817   -4.1427    0.6179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9370   -4.3642    0.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5405   -0.3627    0.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3481   -0.5436    0.0120 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 N   0  0  0  0  0  0  0  0  0  0  0  0
 36  1  1  0
  4  1  1  0
  4  2  1  0
  5  3  2  0
  5  4  1  0
  9  5  1  0
 11 10  1  0
 10  9  2  0
  9  8  1  0
  8  7  2  0
  7  6  1  0
  6 11  2  0
 35 12  1  0
 15 12  1  0
 15 13  1  0
 16 14  2  0
 16 15  1  0
 20 16  1  0
 22 21  1  0
 21 20  2  0
 20 19  1  0
 19 18  2  0
 18 17  1  0
 17 22  2  0
 35 23  1  0
 25 23  1  0
 25 24  1  0
 27 25  1  0
 27 26  2  0
 31 27  1  0
 33 32  1  0
 32 31  2  0
 31 30  1  0
 30 29  2  0
 29 28  1  0
 28 33  2  0
 36 34  1  0
 36 35  1  0
M  END
>  <MOL_ID>
molbank-2010-M710-s001-mod

>  <DOI>
10.3390/M710

$$$$

File : molbank-2010-M709-s001.mol

 19 20  0  0  0  0  0  0  0  0999 V2000
   -3.2148   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5003   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7858   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0713   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3576   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0713   -0.4125    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.0713    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7858    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7858    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0713    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3569    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3569    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7858   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7858   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5003   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5003   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  6  7  1  0
  7  8  1  0
  7 14  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  8 13  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 14 19  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1 13   7   8   9  10  11  12  13  14  15  16  17  18  19
M  SBL   1  1   6
M  SMT   1 PPh2
M  SBV   1  6   -6.4319    5.0325
M  END
>  <MOL_ID>
molbank-2010-M709-s001

>  <DOI>
10.3390/M709

$$$$

File : molbank-2010-M709-s001-mod.mol

 19 20  0  0  0  0  0  0  0  0999 V2000
   -0.2862    1.6090   -0.3074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1677    0.0861   -0.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5353   -0.4426   -1.4730 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6460   -1.8650   -1.3923 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2915   -2.4625   -2.5185 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3540   -3.9790   -2.3252 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1775   -4.7413   -3.7619 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.5367   -6.4104   -3.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1811   -7.3334   -3.9704 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4524   -8.6015   -3.4989 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0854   -8.9575   -2.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4449   -8.0452   -1.3936 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1744   -6.7724   -1.8528 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7817   -5.0427   -4.8806 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1723   -6.2954   -4.9167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8894   -6.5191   -5.7693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3488   -5.5024   -6.5876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7472   -4.2569   -6.5561 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3112   -4.0205   -5.7028 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  6  7  1  0
  7  8  1  0
  7 14  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  8 13  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 14 19  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1 13   7   8   9  10  11  12  13  14  15  16  17  18  19
M  SBL   1  1   6
M  SMT   1 PPh2
M  SBV   1  6   -6.4319    5.0325
M  END
>  <MOL_ID>
molbank-2010-M709-s001-mod

>  <DOI>
10.3390/M709

$$$$

File : molbank-2010-M708-s001.mol

 28 29  0  0  0  0  0  0  0  0999 V2000
  261.1424  167.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  233.4304  151.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  233.4304  119.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  205.7184  103.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  205.7184   71.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  233.4304   55.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  178.0064  119.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  178.0064  151.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  150.2912  167.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  122.5792  151.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  205.7184  167.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  205.7184  199.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  233.4304  215.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  233.4304  247.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  261.1424  263.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  288.8576  247.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  316.5696  263.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  344.2816  247.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  371.9936  263.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  399.7088  247.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  427.4208  263.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  399.7088  215.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  316.5696  295.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  344.2816  311.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  344.2816  343.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  288.8576  311.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  261.1424  295.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  178.0064  215.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  2  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 17 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 15 27  1  0  0  0  0
 12 28  2  0  0  0  0
M  END
>  <MOL_ID>
molbank-2010-M708-s001

>  <DOI>
10.3390/M708

$$$$

File : molbank-2010-M708-s001-mod.mol

 28 29  0  0  0  0  0  0  0  0999 V2000
    0.7053   -0.8772   -1.5134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5436   -1.0683   -1.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7250   -1.7936    0.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0029   -1.9900    0.6526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1724   -2.7029    1.7950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9948   -3.2195    2.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1077   -1.4604   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9436   -0.7328   -1.1659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0243   -0.2166   -1.8035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3033   -0.4633   -1.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6550   -0.5248   -1.6833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4711    0.2483   -2.9220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3766    1.7069   -2.8665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3104    2.4234   -4.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2154    3.8888   -3.9540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1467    4.6336   -5.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0583    6.0063   -5.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9847    6.8095   -6.3524 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4578    7.0898   -6.6868 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9537    6.6925   -7.8324 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1213    5.8465   -8.7610 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3567    7.0813   -8.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0373    6.6527   -3.8490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9505    8.0063   -3.7975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9336    8.6065   -2.5008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1054    5.9176   -2.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1993    4.5452   -2.7173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3976   -0.3267   -3.9937 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  2  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 17 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 15 27  1  0  0  0  0
 12 28  2  0  0  0  0
M  END
>  <MOL_ID>
molbank-2010-M708-s001-mod

>  <DOI>
10.3390/M708

$$$$

File : molbank-2010-M707-s002.mol

 32 34  0  0  0  0  0  0  0  0999 V2000
   -1.2361    2.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8236    1.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0014    1.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4139    2.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0014    3.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8236    3.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2346    1.0680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    1.0680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0596    1.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    1.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6486    1.7800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6486    0.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4707    1.7800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4707    0.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2957    0.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7082   -0.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2957   -1.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4707   -1.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0582   -0.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2361   -0.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6486   -1.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4736   -1.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8861   -0.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4736    0.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7068   -1.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8846   -1.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5289   -1.7849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9400   -2.4969    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -5.3510   -3.2089    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    3.7068   -1.7849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5289   -1.7849    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.3510   -1.7849    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  2  7  1  0
  3  8  1  0
  7  9  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
  9 13  2  0
  9 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 12 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 12  1  0
 17 25  1  0
 22 26  1  0
 25 27  1  0
 27 28  2  0
 28 29  2  0
 26 30  1  0
 30 31  2  0
 31 32  2  0
M  CHG  4  28   1  29  -1  31   1  32  -1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  27  28  29
M  SBL   1  1  29
M  SMT   1 ^N3
M  SCL   1
M  SBV   1  29    0.8221    0.0000
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  3  30  31  32
M  SBL   2  1  32
M  SMT   2 N3
M  SCL   2
M  SBV   2  32   -0.8221    0.0000
M  END
>  <MOL_ID>
molbank-2010-M707-s002

>  <DOI>
10.3390/M707

$$$$

File : molbank-2010-M707-s002-mod.mol

 32 34  0  0  0  0  0  0  0  0999 V2000
   -0.0449    1.3288   -0.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0287   -0.0575   -0.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1893   -0.7356   -0.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3765   -0.0191   -0.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3506    1.3627   -0.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1435    2.0347   -0.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2309   -0.7744   -0.0260 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130   -2.1349   -0.1381 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2770   -0.3122    0.6871 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2670   -2.7788   -0.6775 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1490   -2.1475   -1.2266 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3506   -4.2526   -0.6015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2066    0.7691    1.2383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5099   -1.1199    0.7990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5951   -0.6441    1.5368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7428   -1.4029    1.6372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8196   -2.6332    1.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7475   -3.1106    0.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5961   -2.3593    0.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4409   -4.9226   -1.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5129   -6.2983   -1.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5075   -7.0137   -0.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4238   -6.3559    0.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3425   -4.9801    0.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0763   -3.4569    1.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5927   -8.5163   -0.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9866   -3.1137    0.0277 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3099   -3.9043   -0.7029 N   0  3  0  0  0  0  0  0  0  0  0  0
   -8.6331   -4.6949   -1.4336 N   0  5  0  0  0  0  0  0  0  0  0  0
    3.2960   -8.9030    0.8445 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7787   -9.5408    1.6119 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.2614  -10.1787    2.3793 N   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  2  7  1  0
  3  8  1  0
  7  9  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
  9 13  2  0
  9 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 12 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 12  1  0
 17 25  1  0
 22 26  1  0
 25 27  1  0
 27 28  2  0
 28 29  2  0
 26 30  1  0
 30 31  2  0
 31 32  2  0
M  CHG  4  28   1  29  -1  31   1  32  -1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  27  28  29
M  SBL   1  1  29
M  SMT   1 ^N3
M  SCL   1
M  SBV   1  29    0.8221    0.0000
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  3  30  31  32
M  SBL   2  1  32
M  SMT   2 N3
M  SCL   2
M  SBV   2  32   -0.8221    0.0000
M  END
>  <MOL_ID>
molbank-2010-M707-s002-mod

>  <DOI>
10.3390/M707

$$$$

File : molbank-2010-M706-s001.mol

 23 26  0  0  0  0  0  0  0  0999 V2000
    4.2704   -5.2333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2704   -3.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9824   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9808   -4.8232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6917   -5.2344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4048   -4.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4024   -3.9972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6908   -3.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5583   -4.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5538   -4.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7678   -3.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2865   -4.4195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7752   -5.0842    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.2715   -2.7583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5246   -5.8702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7204   -6.0434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4697   -6.8285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0254   -7.4395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8350   -7.2600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0820   -6.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6888   -2.7647    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.4023   -2.3505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9734   -2.3540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0
  1  4  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
  5  6  2  0  0  0  0
  2 14  2  0  0  0  0
  3  2  1  0  0  0  0
 13 15  1  0  0  0  0
  6  7  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
  7  8  2  0  0  0  0
 17 18  2  0  0  0  0
  8  3  1  0  0  0  0
 18 19  1  0  0  0  0
  9 10  2  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 10  2  1  0  0  0  0
  8 21  1  0  0  0  0
  3  4  2  0  0  0  0
 21 22  1  0  0  0  0
  9  1  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2010-M706-s001

>  <DOI>
10.3390/M706

$$$$

File : molbank-2010-M706-s001-mod.mol

 23 26  0  0  0  0  0  0  0  0999 V2000
   -0.0163    1.3511    0.0095 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4508   -0.0394    0.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1713   -0.7460    0.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1897   -0.6854   -0.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2169   -2.0642   -0.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0662   -2.7989   -0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1352   -2.1481    0.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1449    2.0305    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3831    1.4111    0.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3725    2.3948    0.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7844    3.5367   -0.0907 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4001    3.3329   -0.1952 N   0  0  3  0  0  0  0  0  0  0  0  0
    3.4641   -0.6059    0.8426 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4446    4.3232   -0.4609 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6156    5.6069    0.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3275    6.5808   -0.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4412    6.2784   -0.9862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6145    5.0007   -1.4858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6720    4.0240   -1.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2947   -2.8797    0.4435 N   0  0  3  0  0  0  0  0  0  0  0  0
    2.1503   -3.7423    1.6238 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6613   -3.6663   -0.7417 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0
  1  4  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
  5  6  2  0  0  0  0
  2 14  2  0  0  0  0
  3  2  1  0  0  0  0
 13 15  1  0  0  0  0
  6  7  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
  7  8  2  0  0  0  0
 17 18  2  0  0  0  0
  8  3  1  0  0  0  0
 18 19  1  0  0  0  0
  9 10  2  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 10  2  1  0  0  0  0
  8 21  1  0  0  0  0
  3  4  2  0  0  0  0
 21 22  1  0  0  0  0
  9  1  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2010-M706-s001-mod

>  <DOI>
10.3390/M706

$$$$

File : molbank-2010-M705-s001.mol

 28 30  0  0  0  0  0  0  0  0999 V2000
   -0.8367    1.7855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4122    1.0785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4122    1.0711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8127    1.7855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4122    2.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4122    2.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8236    0.3664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8236    0.3595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6457    0.3595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6457    0.3664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0565    1.0785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0565   -0.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0565   -0.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0565    1.0711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8815   -0.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2940   -1.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8815   -1.7746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0565   -1.7746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6440   -1.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6486   -1.0693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0565   -1.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8815   -1.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2860   -1.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8815   -0.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2928   -2.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1150   -2.4867    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2928   -2.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1150   -2.4930    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  2  7  1  0
  3  8  1  0
  8  9  1  0
 10 11  2  0
 10 12  1  0
  9 13  1  0
  9 14  2  0
  7 10  1  0
 12 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 12  1  0
 13 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 13  1  0
 17 25  1  0
 25 26  1  0
 22 27  1  0
 27 28  1  0
M  END
>  <MOL_ID>
molbank-2010-M705-s001

>  <DOI>
10.3390/M705

$$$$

File : molbank-2010-M705-s001-mod.mol

 28 30  0  0  0  0  0  0  0  0999 V2000
   -0.0449    1.3288   -0.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0287   -0.0575   -0.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1893   -0.7356   -0.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3765   -0.0191   -0.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3506    1.3627   -0.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1435    2.0347   -0.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2309   -0.7744   -0.0260 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130   -2.1349   -0.1381 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2670   -2.7788   -0.6775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2770   -0.3122    0.6871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2066    0.7691    1.2383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5099   -1.1199    0.7990 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3506   -4.2526   -0.6015 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1490   -2.1475   -1.2266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5951   -0.6441    1.5368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7430   -1.4027    1.6367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8198   -2.6329    1.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7476   -3.1106    0.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5961   -2.3592    0.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4409   -4.9226   -1.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5129   -6.2983   -1.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5075   -7.0138   -0.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4238   -6.3559    0.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3425   -4.9801    0.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0768   -3.4564    1.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1965   -3.0338   -0.2264 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5927   -8.5163   -0.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4582   -8.9922    1.1273 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  2  7  1  0
  3  8  1  0
  8  9  1  0
 10 11  2  0
 10 12  1  0
  9 13  1  0
  9 14  2  0
  7 10  1  0
 12 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 12  1  0
 13 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 13  1  0
 17 25  1  0
 25 26  1  0
 22 27  1  0
 27 28  1  0
M  END
>  <MOL_ID>
molbank-2010-M705-s001-mod

>  <DOI>
10.3390/M705

$$$$

File : molbank-2010-M704-s001.mol

 92108  0  0  0  0  0  0  0  0999 V2000
    0.6274    1.5162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4300    2.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3283    2.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6150    1.5832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0159    1.0989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1371   -0.0541    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6055   -0.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3381   -0.3983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3381    0.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1055    0.0096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2874    0.4172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2874   -0.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5674   -0.5989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0159   -1.1437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5734   -1.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3283   -2.3191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4300   -2.3191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3698    1.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5639    0.5797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3538    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5674    0.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4238   -1.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6817   -1.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3730   -1.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9113    1.8666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9494   -1.9463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9178   -1.8796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8827    1.9304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7710   -2.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3095   -3.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0581   -3.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2333   -2.2905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6885   -1.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6537   -1.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2014   -2.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0168   -2.9721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2617   -3.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7140   -2.6282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7140    2.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2617    3.2173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9882    3.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2014    2.2808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6537    1.7330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6502    1.6661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1950    2.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9944    2.9530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2552    3.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7137    2.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9946    1.9941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5742    2.5772    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.0927   -4.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6885   -4.5967    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.0484    4.0169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6345    4.5967    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.3706    2.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9569    2.9338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7499    3.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9535    3.9469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3671    3.3638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4718   -5.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0581   -5.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8575   -5.7594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0615   -4.9598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4784   -4.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4148    5.3931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9882    5.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7972    5.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0170    4.9663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4341    4.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9978   -2.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5842   -2.6025    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -5.3805   -2.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9569   -2.9721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7404   -3.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9440   -3.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3674   -3.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8139    4.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0274    3.9559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4440    3.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6472    3.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7400    4.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9431    4.9573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3597    4.3740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5732    3.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8584   -4.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0720   -3.9494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4886   -3.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6917   -3.5796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7304   -4.7774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9401   -4.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3635   -4.4074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5771   -3.6182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  1  5  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
 11 12  2  0
 12 13  1  0
 10 13  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
  1 18  1  0
 18 19  2  0
  4 20  1  0
 20 21  2  0
 10 21  1  0
 11 21  1  0
  9 19  1  0
  6 19  1  0
  7 22  1  0
 22 23  2  0
 17 23  1  0
 14 23  1  0
 13 24  1  0
 15 24  2  0
 18 25  1  0
 22 26  1  0
 24 27  1  0
 20 28  1  0
 26 29  2  0
 29 30  1  0
 30 31  2  0
 32 33  2  0
 26 33  1  0
 27 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 27 38  1  0
 28 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 28 43  1  0
 25 44  2  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 25 48  1  0
 31 32  1  0
 45 49  1  0
 49 50  1  0
 30 51  1  0
 51 52  1  0
 40 53  1  0
 53 54  1  0
 50 55  2  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  2  0
 50 59  1  0
 52 60  2  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  2  0
 52 64  1  0
 54 65  2  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  2  0
 54 69  1  0
 35 70  1  0
 70 71  1  0
 71 72  2  0
 72 73  1  0
 73 74  2  0
 74 75  1  0
 75 76  2  0
 71 76  1  0
 68 77  1  0
 77 78  2  0
 78 79  1  0
 79 80  2  0
 80 69  1  0
 58 81  1  0
 81 82  2  0
 82 83  1  0
 83 84  2  0
 84 59  1  0
 63 85  1  0
 85 86  2  0
 86 87  1  0
 87 88  2  0
 88 64  1  0
 75 89  1  0
 89 90  2  0
 90 91  1  0
 91 92  2  0
 92 76  1  0
M  CHG  4  50   1  52   1  54   1  71   1
M  END
>  <MOL_ID>
molbank-2010-M704-s001

>  <DOI>
10.3390/M704

$$$$

File : molbank-2010-M704-s001-mod.mol

 92108  0  0  0  0  0  0  0  0999 V2000
    1.3397   -5.2579   -0.5566 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6422   -6.5892   -0.8752 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0096   -6.7063   -0.9289 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5603   -5.4496   -0.6464 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5236   -4.5657   -0.4555 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6156   -2.3736   -0.4004 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0380   -1.2192   -0.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3509   -1.5066    0.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4646   -2.8540    0.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7652   -2.7297   -0.6394 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7972   -3.5447   -0.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9053   -2.1988   -0.2922 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6152   -1.7008   -0.6177 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8551   -0.5381   -0.6643 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0128    0.1326   -0.9823 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6631    1.4282   -1.3886 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2998    1.5511   -1.2755 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0432   -4.7659   -0.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2204   -3.3894   -0.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9347   -5.1851   -0.5447 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4406   -3.8690   -0.4723 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4457    0.0802   -0.5239 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7982    0.3307   -0.8036 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3304   -0.3476   -0.9056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0851   -5.7243   -0.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5044    1.2171   -0.5116 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4539    0.5916   -1.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8857   -6.3209   -0.5126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5279    1.2871   -1.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4088    2.3482   -1.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2807    3.3422   -0.4883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2691    3.2797    0.4546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3848    2.2218    0.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3423    0.8891   -0.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3858    1.7637   -0.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5539    2.3464   -1.5613 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6776    2.0567   -2.5930 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6335    1.1796   -2.3895 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -6.5632    0.6309 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5343   -7.6227    0.6537 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6629   -8.4444   -0.4523 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9079   -8.2102   -1.5887 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0168   -7.1587   -1.6238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0849   -5.6914   -1.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1320   -6.5871   -1.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1942   -7.5164   -0.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2077   -7.5546    0.7939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1516   -6.6696    0.7433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2112   -6.5533   -2.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7671   -7.2994   -3.4312 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.5132    2.4256   -2.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6439    1.6042   -2.0255 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.3612   -7.8857    1.8858 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5754   -8.6678    2.8434 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.1686   -6.6609   -4.4072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7263   -7.3204   -5.5521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9125   -8.6676   -5.6774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5550   -9.3499   -4.6271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9753   -8.6187   -3.4886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7258    0.3581   -2.4243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7793   -0.4677   -2.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7610    0.0172   -1.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6693    1.3555   -0.7946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5685    2.1387   -1.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8758   -8.0451    3.7605 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1113   -8.7389    4.6963 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0780  -10.1040    4.6718 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301  -10.7691    3.6852 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5819  -10.0021    2.7611 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3449    2.0858    0.7994 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3783    1.0498    0.8698 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.2037    0.0213    1.6635 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1537   -0.9923    1.7698 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3029   -0.9292    1.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4866    0.1765    0.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4780    1.1695    0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8444  -12.1706    3.5977 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5843  -12.7767    2.6288 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3284  -12.0244    1.7219 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3338  -10.6647    1.7750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7807  -10.7347   -4.6849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4052  -11.3583   -3.6483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8240  -10.6404   -2.5297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6173   -9.2985   -2.4386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6407    1.9233    0.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5162    3.2214    0.4368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4370    3.9951    0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4753    3.4757   -0.7966 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6423    0.3095   -0.6037 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7826    1.3936   -1.4151 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7941    2.3741   -1.4758 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6598    2.2747   -0.7308 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  1  5  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
 11 12  2  0
 12 13  1  0
 10 13  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
  1 18  1  0
 18 19  2  0
  4 20  1  0
 20 21  2  0
 10 21  1  0
 11 21  1  0
  9 19  1  0
  6 19  1  0
  7 22  1  0
 22 23  2  0
 17 23  1  0
 14 23  1  0
 13 24  1  0
 15 24  2  0
 18 25  1  0
 22 26  1  0
 24 27  1  0
 20 28  1  0
 26 29  2  0
 29 30  1  0
 30 31  2  0
 32 33  2  0
 26 33  1  0
 27 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 27 38  1  0
 28 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 28 43  1  0
 25 44  2  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 25 48  1  0
 31 32  1  0
 45 49  1  0
 49 50  1  0
 30 51  1  0
 51 52  1  0
 40 53  1  0
 53 54  1  0
 50 55  2  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  2  0
 50 59  1  0
 52 60  2  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  2  0
 52 64  1  0
 54 65  2  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  2  0
 54 69  1  0
 35 70  1  0
 70 71  1  0
 71 72  2  0
 72 73  1  0
 73 74  2  0
 74 75  1  0
 75 76  2  0
 71 76  1  0
 68 77  1  0
 77 78  2  0
 78 79  1  0
 79 80  2  0
 80 69  1  0
 58 81  1  0
 81 82  2  0
 82 83  1  0
 83 84  2  0
 84 59  1  0
 63 85  1  0
 85 86  2  0
 86 87  1  0
 87 88  2  0
 88 64  1  0
 75 89  1  0
 89 90  2  0
 90 91  1  0
 91 92  2  0
 92 76  1  0
M  CHG  4  50   1  52   1  54   1  71   1
M  END
>  <MOL_ID>
molbank-2010-M704-s001-mod

>  <DOI>
10.3390/M704

$$$$

File : molbank-2010-M703-s001.mol

 46 48  0  0  0  0  0  0  0  0999 V2000
   -0.0260   -4.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0260   -4.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5898   -5.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2015   -4.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2015   -4.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5898   -3.6849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8132   -5.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333   -4.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333   -4.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8132   -3.6849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0491   -3.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6608   -4.0349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2767   -3.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2767   -2.9683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6608   -2.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0491   -2.9683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6608   -1.9058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8967   -2.6058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8132   -5.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0533   -5.1016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5898   -5.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5167   -2.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0483   -1.5516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6469   -3.6766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6427   -2.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -2.6058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7526   -2.9599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2544   -2.6058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2578   -1.8933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0483   -0.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4373   -0.4867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8700   -1.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8703   -0.8270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4794   -1.8928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4367    0.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8177    0.5811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0467    0.5812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0248   -6.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0248   -6.8799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6394   -5.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3673   -2.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3694   -1.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9839   -2.9549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0566   -5.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6716   -6.1613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4448   -6.1669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 15 17  1  0  0  0  0
 14 18  1  0  0  0  0
  7 19  2  0  0  0  0
  8 20  1  0  0  0  0
  3 21  1  0  0  0  0
 18 22  1  0  0  0  0
 17 23  1  0  0  0  0
  1 24  1  0  0  0  0
 24 25  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 23 30  1  0  0  0  0
 30 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 31 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 21 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 27 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
 20 44  1  0  0  0  0
  1  2  2  0  0  0  0
 44 45  1  0  0  0  0
  2  3  1  0  0  0  0
 44 46  2  0  0  0  0
M  END
>  <MOL_ID>
molbank-2010-M703-s001

>  <DOI>
10.3390/M703

$$$$

File : molbank-2010-M703-s001-mod.mol

 46 48  0  0  0  0  0  0  0  0999 V2000
    0.3975    0.8784   -0.6127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7708    1.6321   -0.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9999    1.0047   -0.4940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0589   -0.3939   -0.4486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8765   -1.1535   -0.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3467   -0.5061   -0.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3468   -1.1014   -0.3608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3113   -2.5193   -0.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1092   -3.1613   -0.3612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9420   -2.5008   -0.4409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0895   -4.6349   -0.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9272   -5.3721   -1.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9068   -6.7500   -1.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0563   -7.4079   -0.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2178   -6.6789    0.6035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2284   -5.2982    0.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3859   -7.3272    1.4621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0409   -8.7660   -0.2001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4039   -0.4922   -0.3248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4672   -3.2322   -0.2374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1413    1.7389   -0.4575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9257   -9.4502   -1.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4455   -6.5173    2.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5990    1.5045   -0.6987 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5847    2.9328   -0.7409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7681  -10.9607   -0.9036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2023  -11.3320    0.4312 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0197    3.4546   -0.8368 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6025    3.0389   -2.1001 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3050   -7.4167    3.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2201   -8.1837    2.3604 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8672    3.4181   -2.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4674    4.0757   -1.5251 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5384    3.0237   -3.6322 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0503   -9.0279    2.9928 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0134   -9.1228    4.1968 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0282   -9.8574    2.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6524    2.0115    0.7540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9778    2.7192    0.8709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0497    1.6894    1.7504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1274  -12.6320    0.7568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5605  -13.0924    2.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7127  -13.4332   -0.0469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1709   -3.1234    0.9000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4901   -3.8383    1.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7456   -2.4501    1.8138 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 15 17  1  0  0  0  0
 14 18  1  0  0  0  0
  7 19  2  0  0  0  0
  8 20  1  0  0  0  0
  3 21  1  0  0  0  0
 18 22  1  0  0  0  0
 17 23  1  0  0  0  0
  1 24  1  0  0  0  0
 24 25  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 23 30  1  0  0  0  0
 30 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 31 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 21 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 27 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
 20 44  1  0  0  0  0
  1  2  2  0  0  0  0
 44 45  1  0  0  0  0
  2  3  1  0  0  0  0
 44 46  2  0  0  0  0
M  END
>  <MOL_ID>
molbank-2010-M703-s001-mod

>  <DOI>
10.3390/M703

$$$$

File : molbank-2010-M702-s001.mol

 48 54  0  0  0  0  0  0  0  0  1 V2000
   11.3203  -11.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7413   -5.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5755   -5.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4096   -5.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2438   -5.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9071   -5.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9071   -7.3443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2438   -7.3443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0780   -8.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0780   -9.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9121   -7.3443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9121  -10.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7463   -8.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7463   -9.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0730   -8.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4045   -8.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4045   -9.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2388   -7.3443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2388  -10.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0730   -9.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3035   -9.9436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9071  -10.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9071  -11.3829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7413   -3.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5663   -3.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3914   -3.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1735  -11.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1735  -13.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3202  -13.7536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3202  -15.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0269  -13.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1736  -15.7397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0270  -15.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8802  -13.0918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7336  -13.7539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8803  -15.7399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7337  -15.0778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0538  -11.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0538  -13.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9071  -13.7913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9071  -15.1155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2004  -13.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0538  -15.7775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2004  -15.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3472  -13.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4939  -13.7918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3471  -15.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4938  -15.1157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
 10  9  1  0  0  0  0
 11  9  2  0  0  0  0
 12 10  2  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 14 13  2  0  0  0  0
  8  9  1  0  0  0  0
 15  7  1  0  0  0  0
 17 16  1  0  0  0  0
 18 16  2  0  0  0  0
 19 17  2  0  0  0  0
 15 18  1  0  0  0  0
 20 19  1  0  0  0  0
 20 15  2  0  0  0  0
 21 10  1  0  0  0  0
 22 20  1  0  0  0  0
 23 22  2  0  0  0  0
  1 21  2  0  0  0  0
  2 24  1  0  0  0  0
 25 24  2  0  0  0  0
  3  2  2  0  0  0  0
 26 25  1  0  0  0  0
  4  3  1  0  0  0  0
  4 26  2  0  0  0  0
  1 27  1  0  0  0  0
 28 27  1  0  0  0  0
 28 29  2  0  0  0  0
 30 29  1  0  0  0  0
 31 28  1  0  0  0  0
 32 30  2  0  0  0  0
 33 32  1  0  0  0  0
 34 31  1  0  0  0  0
 33 31  2  0  0  0  0
 35 34  2  0  0  0  0
 36 33  1  0  0  0  0
 37 35  1  0  0  0  0
 37 36  2  0  0  0  0
 23 38  1  0  0  0  0
 39 38  1  0  0  0  0
 39 40  2  0  0  0  0
 41 40  1  0  0  0  0
 42 39  1  0  0  0  0
 43 41  2  0  0  0  0
 44 43  1  0  0  0  0
 45 42  1  0  0  0  0
 44 42  2  0  0  0  0
 46 45  2  0  0  0  0
 47 44  1  0  0  0  0
 48 46  1  0  0  0  0
 48 47  2  0  0  0  0
M  END
>  <MOL_ID>
molbank-2010-M702-s001

>  <DOI>
10.3390/M702

$$$$

File : molbank-2010-M702-s001-mod.mol

 48 54  0  0  0  0  0  0  0  0  1 V2000
   -6.2006    4.5669   16.2914 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1141    1.7131    9.4557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4973    1.9503   10.6699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7522    1.1234   11.7479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0794    1.3818   13.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8359    2.6143    8.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8434    2.0150    7.4451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8335    2.3458   13.8090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3124    2.7627   14.9906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0468    3.6216   15.8200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0537    2.3366   15.3853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5019    4.0393   17.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5267    2.7572   16.5909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2489    3.6058   17.4133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4174    2.7380    6.3786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3659    4.7977    5.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5458    4.2194    4.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8006    4.0628    6.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1507    2.9049    4.3244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5831    2.1503    5.4175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3858    4.0816   15.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1641    0.7444    5.5599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2398    0.4274    6.4086 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9822    0.6460    9.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2374   -0.1806   10.3965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6246    0.0598   11.6120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1919    4.0483   17.6616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5007    5.1663   18.6238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5273    5.6547   19.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7941    6.6882   20.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7938    5.7140   18.6788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0356    7.2390   20.4211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0651    6.7648   19.5902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8233    5.2396   17.8481 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0636    5.7938   17.9294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3598    7.3083   19.6496 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3304    6.8272   18.8258 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0489    1.3106    7.5412 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1704    0.4905    8.7996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8412    0.4807    9.7099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7469   -0.2716   10.8794 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3264   -0.2727    9.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3595   -1.0182   11.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4224   -1.0376   10.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894   -0.2920    8.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4937   -1.0425    8.3805 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5810   -1.7960   10.4655 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5881   -1.7947    9.5501 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
 10  9  1  0  0  0  0
 11  9  2  0  0  0  0
 12 10  2  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 14 13  2  0  0  0  0
  8  9  1  0  0  0  0
 15  7  1  0  0  0  0
 17 16  1  0  0  0  0
 18 16  2  0  0  0  0
 19 17  2  0  0  0  0
 15 18  1  0  0  0  0
 20 19  1  0  0  0  0
 20 15  2  0  0  0  0
 21 10  1  0  0  0  0
 22 20  1  0  0  0  0
 23 22  2  0  0  0  0
  1 21  2  0  0  0  0
  2 24  1  0  0  0  0
 25 24  2  0  0  0  0
  3  2  2  0  0  0  0
 26 25  1  0  0  0  0
  4  3  1  0  0  0  0
  4 26  2  0  0  0  0
  1 27  1  0  0  0  0
 28 27  1  0  0  0  0
 28 29  2  0  0  0  0
 30 29  1  0  0  0  0
 31 28  1  0  0  0  0
 32 30  2  0  0  0  0
 33 32  1  0  0  0  0
 34 31  1  0  0  0  0
 33 31  2  0  0  0  0
 35 34  2  0  0  0  0
 36 33  1  0  0  0  0
 37 35  1  0  0  0  0
 37 36  2  0  0  0  0
 23 38  1  0  0  0  0
 39 38  1  0  0  0  0
 39 40  2  0  0  0  0
 41 40  1  0  0  0  0
 42 39  1  0  0  0  0
 43 41  2  0  0  0  0
 44 43  1  0  0  0  0
 45 42  1  0  0  0  0
 44 42  2  0  0  0  0
 46 45  2  0  0  0  0
 47 44  1  0  0  0  0
 48 46  1  0  0  0  0
 48 47  2  0  0  0  0
M  END
>  <MOL_ID>
molbank-2010-M702-s001-mod

>  <DOI>
10.3390/M702

$$$$

File : molbank-2010-M701-s001.mol

 30 30  0  0  0  0  0  0  0  0999 V2000
   -0.7118    0.8224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003    1.2332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7118    0.8224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7118    0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003   -0.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7118    0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4240   -0.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4240   -1.2332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1361    0.0003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8477   -0.4111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5598    0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2720   -0.4111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5598    0.8224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9841    0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6957   -0.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4078   -0.8218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4240   -0.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1361    0.0003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4240   -1.2332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8483   -0.4111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5598    0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2720   -0.4111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5598    0.8224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9841    0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6962   -0.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4078   -0.8218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8477   -1.2332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8483   -1.2332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1361    0.8224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1361    0.8224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  3  0
  4 17  1  0
 17 18  1  0
 17 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  3  0
 10 27  1  0
 20 28  1  0
  9 29  1  0
 18 30  1  0
M  END
>  <MOL_ID>
molbank-2010-M701-s001

>  <DOI>
10.3390/M701

$$$$

File : molbank-2010-M701-s001-mod.mol

 30 30  0  0  0  0  0  0  0  0999 V2000
   -0.0166    1.3766    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2036   -0.6843   -0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4091    0.0212   -0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3974    1.4143   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1816    2.0944    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1597    3.5728    0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2032    4.1961    0.0018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0173    4.2293    0.0239 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0380    5.6301    0.0307 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2150    6.2866    0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3709    5.5962    0.0536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2330    7.5015    0.0513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6001    6.3688    0.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7540    5.4549    0.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6743    4.7260    0.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6948   -0.7089   -0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7044   -2.0566   -0.0420 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7431   -0.0936   -0.0422 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9226   -2.7483   -0.0564 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9323   -4.0961   -0.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7712   -4.7776   -0.0554 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9889   -4.6960   -0.0753 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8575   -6.2270   -0.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5014   -6.7994   -0.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4198   -7.2559   -0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7947    6.1275    0.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7592   -2.2573   -0.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8500    3.7319    0.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8679   -2.5476   -0.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  3  0
  4 17  1  0
 17 18  1  0
 17 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  3  0
 10 27  1  0
 20 28  1  0
  9 29  1  0
 18 30  1  0
M  END
>  <MOL_ID>
molbank-2010-M701-s001-mod

>  <DOI>
10.3390/M701

$$$$

File : molbank-2010-M700-s001.mol

 25 28  0  0  0  0  0  0  0  0  1 V2000
   23.9660   -6.9403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9640   -6.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7055   -6.4960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4491   -7.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7095   -8.2453    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.4511   -8.6757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1234   -8.2209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.1890   -6.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1823   -7.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4433   -5.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4297   -7.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6907   -4.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7083   -5.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4430  -10.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5965  -11.2611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.1982  -10.8080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.6627  -12.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2048  -12.3770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.1384  -13.3972    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   25.3182  -10.5285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8404   -9.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1165  -11.5924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1609   -9.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4369  -11.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9591  -10.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  1  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  1  2  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  4  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  8  2  0  0  0  0
 11  9  2  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 13 12  2  0  0  0  0
  1  8  1  0  0  0  0
 15 14  1  0  0  0  0
 16 14  2  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 18 17  1  0  0  0  0
  6 14  1  0  0  0  0
 17 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 20  2  0  0  0  0
 23 21  2  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 25 24  2  0  0  0  0
 15 20  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2010-M700-s001

>  <DOI>
10.3390/M700

$$$$

File : molbank-2010-M700-s001-mod.mol

 25 28  0  0  0  0  0  0  0  0  1 V2000
    0.3042    2.2025   -0.8389 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2437    0.8424   -1.4822 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5908    0.5190   -2.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6987    0.8368   -1.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3977    2.6438   -0.3096 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5764    1.8935   -0.3329 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6936    0.1442   -1.1196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9036    3.0482   -0.8177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8278    4.3688   -0.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1279    2.5343   -1.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9605    5.1558   -0.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2523    3.3329   -1.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1699    4.6399   -0.7880 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6327    2.2413    0.5042 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6184    3.2550    1.4378 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7958    1.6601    0.5396 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8172    3.2803    2.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5717    2.2995    1.5162 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2954    4.3607    3.2925 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5422    4.1129    1.7012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4991    3.6909    2.5146 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5196    5.3888    1.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4425    4.5409    2.7770 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4602    6.2341    1.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4226    5.8108    2.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  1  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  1  2  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  4  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  8  2  0  0  0  0
 11  9  2  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 13 12  2  0  0  0  0
  1  8  1  0  0  0  0
 15 14  1  0  0  0  0
 16 14  2  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 18 17  1  0  0  0  0
  6 14  1  0  0  0  0
 17 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 20  2  0  0  0  0
 23 21  2  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 25 24  2  0  0  0  0
 15 20  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2010-M700-s001-mod

>  <DOI>
10.3390/M700

$$$$

File : molbank-2010-M699-s001.mol

 31 34  0  0  1  0  0  0  0  0999 V2000
    0.5824   -3.2823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5824   -2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4431   -1.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4687   -2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4687   -3.2823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4431   -3.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7263   -3.5888    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.3713   -2.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6260   -1.6753    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3184   -4.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5027   -4.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0948   -3.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5027   -2.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2790   -3.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8711   -2.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5953   -1.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0553   -2.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8908   -3.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9474   -2.8639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7644   -1.6922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5081   -0.7715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0826    0.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9135    0.5166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1698   -0.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0339   -0.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2181   -0.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2208   -5.9708    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3926   -5.6167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8343   -5.6167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4042   -5.2866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0375   -6.6550    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  7 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13  8  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 17 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 16 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 16  1  0  0  0  0
  9 25  1  1  0  0  0
  9 26  1  6  0  0  0
 27 28  2  0  0  0  0
  1  2  2  0  0  0  0
 27 29  2  0  0  0  0
  2  3  1  0  0  0  0
 27 30  2  0  0  0  0
  3  4  2  0  0  0  0
 27 31  1  0  0  0  0
M  CHG  2   7   1  31  -1
M  END
>  <MOL_ID>
molbank-2010-M699-s001

>  <DOI>
10.3390/M699

$$$$

File : molbank-2010-M699-s001-mod.mol

 31 34  0  0  1  0  0  0  0  0999 V2000
   -0.0169    1.3942    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2443    2.0503    0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4233    1.3425    0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3955   -0.0421    0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831   -0.7086    0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263    2.3033    0.0046 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.5930    3.5579    0.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9220    3.5258    0.0252 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3390    2.0409   -0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2671    3.0372   -0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8385    4.3739   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4560    4.6162    0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8048    5.4824   -0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1261    5.2237   -0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5616    6.2197   -0.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0918    6.3314   -0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8043    7.6629   -0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9608    8.3820   -0.0136 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0500    7.5364   -0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4242    7.7545   -0.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2900    6.6832   -0.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8059    5.3826   -0.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4491    5.1458   -0.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4667    4.1897    1.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4831    4.2059   -1.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9805   14.8095    7.4481 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   15.9998   13.3820    7.4402 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3198   15.3037    7.4379 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2900   15.2825    6.2914 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3123   15.2699    8.6226 O   0  5  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  7 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13  8  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 17 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 16 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 16  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 27 28  2  0  0  0  0
  1  2  2  0  0  0  0
 27 29  2  0  0  0  0
  2  3  1  0  0  0  0
 27 30  2  0  0  0  0
  3  4  2  0  0  0  0
 27 31  1  0  0  0  0
M  CHG  2   7   1  31  -1
M  END
>  <MOL_ID>
molbank-2010-M699-s001-mod

>  <DOI>
10.3390/M699

$$$$

File : molbank-2010-M698-s001.mol

 30 35  0  0  0  0  0  0  0  0999 V2000
   -3.2152    1.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2152    0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5020    0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7874    0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7874    1.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5020    1.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5020   -0.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7874   -1.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0728   -0.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0728    0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284    0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284   -0.8228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2152   -1.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2166   -2.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5020   -2.4743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7874   -2.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0729    1.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3585    1.2368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3560    1.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0705    1.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0705    0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7849   -0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4994    0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4994    1.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7849    1.6493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2139   -0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9284    0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9284    1.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2139    1.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2139    2.4743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  3  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  4 10  2  0
  2 11  1  0
 11 12  2  0
 12 13  1  0
  7 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  8 16  1  0
  5 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 23 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 29 30  1  0
M  END
>  <MOL_ID>
molbank-2010-M698-s001

>  <DOI>
10.3390/M698

$$$$

File : molbank-2010-M698-s001-mod.mol

 30 35  0  0  0  0  0  0  0  0999 V2000
   -0.0157    1.3082    0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3001   -0.7022   -0.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5436    0.0912   -0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4170    1.5591   -0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2189    2.1032    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3526   -2.0060   -0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6558   -2.6969   -0.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7644   -1.9957   -0.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7049   -0.5185   -0.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2386   -0.7972    0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1855   -2.1157    0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1149   -2.8064   -0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2026   -4.1159   -0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4971   -4.8089   -0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6476   -4.1703   -0.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6476    2.4290   -0.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1737    2.5227   -1.3878 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3764    3.3649   -1.4329 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8861    3.4373   -2.8493 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5040    4.5084   -3.6536 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9565    4.5901   -4.9400 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8058    3.5715   -5.4110 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1547    2.5108   -4.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6818    2.4932   -3.2903 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3101    3.5876   -6.7219 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1290    2.5845   -7.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4762    1.5388   -6.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0061    1.4890   -5.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3555    0.4610   -4.1939 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  3  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  4 10  2  0
  2 11  1  0
 11 12  2  0
 12 13  1  0
  7 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  8 16  1  0
  5 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 23 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 29 30  1  0
M  END
>  <MOL_ID>
molbank-2010-M698-s001-mod

>  <DOI>
10.3390/M698

$$$$

File : molbank-2010-M697-s001.mol

 42 48  0  0  0  0  0  0  0  0  1 V2000
    9.0037   -6.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0037   -7.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8517   -5.6565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8517   -8.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7000   -6.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7000   -7.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3073   -6.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3073   -7.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1554   -5.6565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1554   -8.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6110   -6.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6110   -7.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4591   -5.6565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4591   -8.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1433   -4.5669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1528   -3.4292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2489   -4.9194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5919   -6.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5919   -7.3390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5018   -5.6725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5339   -8.2524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0306   -9.2299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5594   -4.6630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5914   -6.6820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0496   -5.8808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1393   -6.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1393   -7.9480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5975   -5.9770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3922   -6.8102    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.0560   -5.6577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3860   -5.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0522   -6.8076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.0583   -7.9614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3883   -7.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9976   -6.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6461   -5.6490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9760   -5.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6573   -6.7723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6790   -7.9524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0088   -7.9334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6065   -4.4066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9686   -4.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2  1  1  0  0  0  0
 12 11  1  0  0  0  0
 13 11  2  0  0  0  0
 14 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8  7  2  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 10  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 24 21  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 31 30  1  0  0  0  0
 29 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 29  1  0  0  0  0
 34 32  1  0  0  0  0
 34 33  1  0  0  0  0
 32 35  1  0  0  0  0
 37 36  1  0  0  0  0
 35 36  2  0  0  0  0
 38 37  2  0  0  0  0
 39 35  1  0  0  0  0
 40 38  1  0  0  0  0
 40 39  2  0  0  0  0
 36 41  1  0  0  0  0
 41 42  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2010-M697-s001

>  <DOI>
10.3390/M697

$$$$

File : molbank-2010-M697-s001-mod.mol

 42 48  0  0  0  0  0  0  0  0  1 V2000
   -1.9608    2.2600   -0.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2021    2.7265   -0.7286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7574    0.9301   -0.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2418    1.8635   -0.9257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8092    0.0462   -0.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0419    0.5094   -0.6897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5493    4.3757    0.7945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7841    4.8423    0.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9099    3.3443   -0.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2684    4.2303   -0.9422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6925    5.7844    2.6965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9080    6.2478    2.2681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9965    4.8390    1.9541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4698    5.7724    1.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3990    2.8166    0.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4110    2.9577   -0.2362 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4449    2.1128    1.7391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7934    4.0326   -1.4989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1651    4.5425   -1.9769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4247    2.9898   -2.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4261    3.7397   -3.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4106    3.8321   -3.9343 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5912    2.3284   -2.5312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3994    2.9140   -3.4470 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3467    1.9960   -4.5874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9873    0.6621   -4.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3781    0.8601   -3.9365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8216   -0.3369   -5.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4220   -1.6226   -4.9654 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6850   -2.2402   -3.8541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3869   -3.5347   -3.4368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4564   -4.4444   -4.5889 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4915   -2.5324   -6.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1934   -3.8269   -5.7002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0285   -5.6694   -4.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3707   -6.5101   -3.3316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9418   -7.7210   -2.9766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1620   -8.0932   -3.5102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2548   -6.0471   -4.7541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8153   -7.2597   -4.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1704   -6.1429   -2.8079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5537   -7.0550   -1.8969 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2  1  1  0  0  0  0
 12 11  1  0  0  0  0
 13 11  2  0  0  0  0
 14 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8  7  2  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 10  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 24 21  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 31 30  1  0  0  0  0
 29 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 29  1  0  0  0  0
 34 32  1  0  0  0  0
 34 33  1  0  0  0  0
 32 35  1  0  0  0  0
 37 36  1  0  0  0  0
 35 36  2  0  0  0  0
 38 37  2  0  0  0  0
 39 35  1  0  0  0  0
 40 38  1  0  0  0  0
 40 39  2  0  0  0  0
 36 41  1  0  0  0  0
 41 42  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2010-M697-s001-mod

>  <DOI>
10.3390/M697

$$$$

File : molbank-2010-M696-s001.mol

 49 55  0  0  0  0  0  0  0  0999 V2000
   -0.1226    0.2068    0.0000 Ru  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0951    1.3475    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1016   -0.7001    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0427   -0.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0427    0.4559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9338   -0.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9338    0.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5236   -0.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4100   -0.3075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5329   -0.8599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4100   -0.9079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3324   -2.9771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2993   -2.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6193   -2.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3077   -1.8880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3239   -1.8831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6439   -2.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6278   -1.4809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3162   -1.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3154   -1.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6355   -1.4711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6270   -0.4596    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6363   -0.4694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4600    0.6242    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2984    1.3826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0848    2.1795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6682    2.7628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4651    2.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6786    1.7524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0953    1.1691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9963    1.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8213    1.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2338    2.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8213    2.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9963    2.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5838    2.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6035    0.6926    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0160    1.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6020    2.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0109    2.8323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8264    2.8323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2338    2.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8268    1.4219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0525    1.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8119    0.8651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4708    1.3616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3702    2.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6108    2.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0480    2.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  1  0
  4  5  1  0
  6  7  1  0
  4  8  1  0
  6  9  1  0
  8 10  1  0
  9 11  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 15 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 20 22  1  0
 19 23  1  0
  1 22  1  0
 23  1  1  0
  1 24  1  0
  7 24  1  0
 24 25  1  0
 24 31  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 25 30  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 31 36  1  0
  1 37  1  0
  5 37  1  0
 37 38  1  0
 37 44  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 38 43  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 44 49  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1 13  24  25  26  27  28  29  30  31  32  33  34  35  36
M  SBL   1  2  24  25
M  SMT   1 PPh2
M  SBV   1 24   -8.7804    6.2831
M  SBV   1 25   -9.8368    5.9726
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2 13  37  38  39  40  41  42  43  44  45  46  47  48  49
M  SBL   2  2  40  41
M  SMT   2 PPh2
M  SBV   2 40   -9.8439    6.3515
M  SBV   2 41   -8.9237    6.1025
M  END
>  <MOL_ID>
molbank-2010-M696-s001

>  <DOI>
10.3390/M696

$$$$

File : molbank-2010-M696-s001-mod.mol

 49 55  0  0  0  0  0  0  0  0999 V2000
   -1.5520   -1.6083    0.8893 Ru  0  0  0  0  0  0  0  0  0  0  0  0
   -3.7568   -0.6336    1.1246 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6531   -2.5817    0.6511 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4854    0.1080    3.6194 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6510   -0.3576    2.4245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8807   -3.7197   -0.6804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9860   -3.2934    0.7853 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7662    0.5481    3.1635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9146   -2.5617   -1.5169 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6286    1.0062    4.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8222   -2.8505   -2.9134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5969    2.1204   -5.6595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1770    0.9924   -6.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5690   -0.0633   -5.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3896   -0.0201   -4.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8049    1.1293   -3.4909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4095    2.1974   -4.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7710   -1.0830   -3.2562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5928   -1.0237   -1.8790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0294    0.1025   -1.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6383    1.1690   -2.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8717    0.1254    0.0861 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9671   -2.0777   -1.0398 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3595   -3.6207    1.6480 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9854   -4.5122    0.7458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4540   -5.6750    1.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5618   -6.3340    0.6046 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0459   -5.8304   -0.5882 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5139   -4.6681   -1.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5048   -4.0115   -0.4497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0168   -5.2589    2.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5659   -5.3505    3.5309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0517   -6.5615    3.9874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9889   -7.6807    3.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4407   -7.5888    1.9128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9588   -6.3769    1.4546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0251   -0.9335    3.0211 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1960   -2.1243    4.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1211   -1.7182    5.4835 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7340   -2.5985    6.3555 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0294   -3.8849    5.9448 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7115   -4.2913    4.6624 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0947   -3.4124    3.7918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7012   -1.5094    3.6177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0357   -1.3956    4.9541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2747   -1.8214    5.3952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1793   -2.3605    4.4997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8451   -2.4734    3.1631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6078   -2.0437    2.7213 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  1  0
  4  5  1  0
  6  7  1  0
  4  8  1  0
  6  9  1  0
  8 10  1  0
  9 11  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 15 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 20 22  1  0
 19 23  1  0
  1 22  1  0
 23  1  1  0
  1 24  1  0
  7 24  1  0
 24 25  1  0
 24 31  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 25 30  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 31 36  1  0
  1 37  1  0
  5 37  1  0
 37 38  1  0
 37 44  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 38 43  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 44 49  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1 13  24  25  26  27  28  29  30  31  32  33  34  35  36
M  SBL   1  2  24  25
M  SMT   1 PPh2
M  SBV   1 24   -8.7804    6.2831
M  SBV   1 25   -9.8368    5.9726
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2 13  37  38  39  40  41  42  43  44  45  46  47  48  49
M  SBL   2  2  40  41
M  SMT   2 PPh2
M  SBV   2 40   -9.8439    6.3515
M  SBV   2 41   -8.9237    6.1025
M  END
>  <MOL_ID>
molbank-2010-M696-s001-mod

>  <DOI>
10.3390/M696

$$$$

File : molbank-2010-M695-s001.mol

 26 29  0  0  0  0  0  0  0  0  1 V2000
   18.0393  -12.1703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0393  -13.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8874  -11.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8874  -14.1653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7356  -12.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7356  -13.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4321  -13.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5839  -14.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4321  -12.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5838  -11.5054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8894  -10.0471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3453  -11.0478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0011  -12.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0152  -11.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3268  -13.3514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3411  -12.1837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9969  -13.3408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3471  -12.1943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.0212  -13.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3511  -13.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0251  -14.5251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3167  -14.5256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.6355  -15.9523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.4938  -15.7443    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.4889  -16.6263    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9405  -14.3896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
  6  8  1  0  0  0  0
 10  9  2  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  3 11  2  0  0  0  0
  3  1  1  0  0  0  0
 13 12  1  0  0  0  0
 14 12  2  0  0  0  0
 15 13  2  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 17 16  2  0  0  0  0
  1 16  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 22 21  2  0  0  0  0
 24 21  1  0  0  0  0
 25 23  2  0  0  0  0
 20 21  1  0  0  0  0
 24 25  1  0  0  0  0
 22 23  1  0  0  0  0
  2 26  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2010-M695-s001

>  <DOI>
10.3390/M695

$$$$

File : molbank-2010-M695-s001-mod.mol

 26 29  0  0  0  0  0  0  0  0  1 V2000
   -0.0933    1.1903    0.0733 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5825    0.9005    1.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4784    0.9823   -1.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7881    0.4181    1.2316 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8433    0.4367   -1.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4666    0.1663    0.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4147   -0.5929   -1.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7631   -0.3525    0.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7986   -0.3266   -2.3054 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5205    0.1857   -2.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1148    1.2367   -2.1678 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8827    3.5825    0.2452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9687    2.7175    0.2924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6004    3.0769    0.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7639    1.3438    0.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3959    1.7036    0.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4814    0.8387    0.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2676    3.2294    0.3656 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4127    2.3170    0.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7079    3.1279    0.4916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8859    2.1894    0.5428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1674    1.2394   -0.3152 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2480    0.6570    0.0762 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8500    2.1603    1.4815 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6631    1.2110    1.1616 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1024    1.1525    2.5361 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
  6  8  1  0  0  0  0
 10  9  2  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  3 11  2  0  0  0  0
  3  1  1  0  0  0  0
 13 12  1  0  0  0  0
 14 12  2  0  0  0  0
 15 13  2  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 17 16  2  0  0  0  0
  1 16  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 22 21  2  0  0  0  0
 24 21  1  0  0  0  0
 25 23  2  0  0  0  0
 20 21  1  0  0  0  0
 24 25  1  0  0  0  0
 22 23  1  0  0  0  0
  2 26  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2010-M695-s001-mod

>  <DOI>
10.3390/M695

$$$$

File : molbank-2010-M694-s001.mol

 28 30  0  0  0  0  0  0  0  0999 V2000
    8.1266   -1.7527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8817   -1.4605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8340   -0.6384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0387   -0.4298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5986   -1.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7678   -1.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5801   -1.9127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3211   -1.6094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8720   -1.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4647   -0.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6695   -0.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5822   -1.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1254   -1.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6917   -1.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3395    0.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9167   -0.3132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3185   -1.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1540   -1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5688   -0.3371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1651    0.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3944   -0.3724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0926   -0.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6872    0.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8727    0.4102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8336    0.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6580    0.2972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0979    0.9865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4667    1.1311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9 14  1  0  0  0  0
  2  7  1  0  0  0  0
  9 10  2  0  0  0  0
 15 16  2  0  0  0  0
  1  2  1  0  0  0  0
 16 17  1  0  0  0  0
  3  4  1  0  0  0  0
 17 18  2  0  0  0  0
  4  5  2  0  0  0  0
 18 19  1  0  0  0  0
  5  1  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
  2  3  2  0  0  0  0
 19 21  1  0  0  0  0
  8  9  1  0  0  0  0
 16 22  1  0  0  0  0
 10 11  1  0  0  0  0
 22 23  2  0  0  0  0
 11 12  2  0  0  0  0
 23 24  1  0  0  0  0
 24 10  1  0  0  0  0
 12  8  1  0  0  0  0
 21 25  2  0  0  0  0
  5  6  1  0  0  0  0
 25 26  1  0  0  0  0
 26  4  1  0  0  0  0
 12 13  1  0  0  0  0
 26 27  2  0  0  0  0
 24 28  2  0  0  0  0
M  END
>  <MOL_ID>
molbank-2010-M694-s001

>  <DOI>
10.3390/M694

$$$$

File : molbank-2010-M694-s001-mod.mol

 28 30  0  0  0  0  0  0  0  0999 V2000
   -0.0161    1.3381    0.0094 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2754   -0.4269   -0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1046    0.7868   -0.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2261    1.8320    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5941    3.2933    0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2139   -0.8942    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5517   -6.7367   -0.1781 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3095   -7.2306   -0.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4309   -6.1855   -0.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2602   -4.9717   -0.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5335   -5.3946   -0.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7495   -4.5045   -0.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9414   -8.6920   -0.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6192   -3.9307   -0.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0179   -3.8610   -0.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6569   -2.6147   -0.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9163   -1.4679   -0.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5176   -1.5377   -0.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8786   -2.7839   -0.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7201   -0.3026   -0.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8155   -5.0961   -0.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1639   -5.0288   -0.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9582   -6.2589   -0.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3717   -0.3698   -0.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5773    0.8603   -0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1329    1.9438   -0.0269 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4026   -7.3425   -0.1407 O   0  0  0  0  0  0  0  0  0  0  0  0
  9 14  1  0  0  0  0
  2  7  1  0  0  0  0
  9 10  2  0  0  0  0
 15 16  2  0  0  0  0
  1  2  1  0  0  0  0
 16 17  1  0  0  0  0
  3  4  1  0  0  0  0
 17 18  2  0  0  0  0
  4  5  2  0  0  0  0
 18 19  1  0  0  0  0
  5  1  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
  2  3  2  0  0  0  0
 19 21  1  0  0  0  0
  8  9  1  0  0  0  0
 16 22  1  0  0  0  0
 10 11  1  0  0  0  0
 22 23  2  0  0  0  0
 11 12  2  0  0  0  0
 23 24  1  0  0  0  0
 24 10  1  0  0  0  0
 12  8  1  0  0  0  0
 21 25  2  0  0  0  0
  5  6  1  0  0  0  0
 25 26  1  0  0  0  0
 26  4  1  0  0  0  0
 12 13  1  0  0  0  0
 26 27  2  0  0  0  0
 24 28  2  0  0  0  0
M  END
>  <MOL_ID>
molbank-2010-M694-s001-mod

>  <DOI>
10.3390/M694

$$$$

File : molbank-2010-M693-s001.mol

 18 19  0  0  0  0  0  0  0  0999 V2000
   -2.0008   -0.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0008   -1.5517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0908   -2.0767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1858   -1.5517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1858   -0.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0908    0.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9083    0.0233    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.9108   -2.0767    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7242    0.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6342   -0.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6342   -1.5517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5442   -2.0767    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4492   -1.5517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4492   -0.5017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5442    0.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3592   -2.0767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7242   -2.0767    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5442    1.0708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 13 16  2  0  0  0  0
 11 17  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2010-M693-s001

>  <DOI>
10.3390/M693

$$$$

File : molbank-2010-M693-s001-mod.mol

 18 19  0  0  0  0  0  0  0  0999 V2000
    0.6844   -0.2044   -1.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2197   -0.1465    0.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8242    0.6937    1.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8918    1.4788    0.7108 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3690    1.4272   -0.6080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7523    0.5743   -1.5357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0770   -1.2659   -2.2886 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1265   -1.1311    0.6425 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5025    2.2582   -1.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5634    3.5872   -0.6205 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8170    4.3566   -0.6992 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7980    5.6198   -0.3072 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6828    6.1939    0.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5124    5.5604    0.2486 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3761    4.2950   -0.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7364    7.3645    0.4941 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9727    3.7788   -1.1659 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1649    3.6558   -0.0032 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 13 16  2  0  0  0  0
 11 17  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2010-M693-s001-mod

>  <DOI>
10.3390/M693

$$$$

File : molbank-2010-M692-s001.mol

 23 24  0  0  0  0  0  0  0  0999 V2000
    5.9292  -13.1583    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4151  -12.4883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9292  -11.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1458  -12.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1474  -12.9008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4750  -13.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2375  -12.4916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5736  -13.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5724  -14.1523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2872  -14.5652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0037  -14.1519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0008  -13.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2854  -12.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7208  -12.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7167  -12.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4292  -11.6583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4292  -10.8292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2833  -12.0833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0646  -11.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2833  -15.3875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2753  -16.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8500  -14.5750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2609  -15.1560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0  0  0  0
  5  6  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 13 18  1  0  0  0  0
 10 20  1  0  0  0  0
  9 22  1  0  0  0  0
  4  5  2  0  0  0  0
 12 14  1  0  0  0  0
  2  7  1  0  0  0  0
 14 15  2  0  0  0  0
  2  3  2  0  0  0  0
 15 16  1  0  0  0  0
 16  4  1  0  0  0  0
  1  2  1  0  0  0  0
 16 17  2  0  0  0  0
  8  9  2  0  0  0  0
  3  4  1  0  0  0  0
 18 19  1  0  0  0  0
  9 10  1  0  0  0  0
  5  1  1  0  0  0  0
 20 21  1  0  0  0  0
 10 11  2  0  0  0  0
 22 23  1  0  0  0  0
G   18 13
OMe
G   20 10
OMe
G   22  9
OMe
M  STY  3   1 SUP   2 SUP   3 SUP
M  SLB  3   1   1   2   2   3   3
M  SAL   1  2  18  19
M  SBL   1  1   5
M  SMT   1 OMe
M  SBV   1   5    0.0000   -0.8200
M  SAL   2  2  20  21
M  SBL   2  1   6
M  SDI   2  4    5.9200   -6.0500    6.3200   -6.0500
M  SMT   2 OMe
M  SBV   2   6    0.0000    0.8200
M  SAL   3  2  22  23
M  SBL   3  1   7
M  SMT   3 OMe
M  SBV   3   7    0.7200    0.4200
M  END
>  <MOL_ID>
molbank-2010-M692-s001

>  <DOI>
10.3390/M692

$$$$

File : molbank-2010-M692-s001-mod.mol

 23 24  0  0  0  0  0  0  0  0999 V2000
   -0.0217    1.7508    0.0117 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2514   -0.4538   -0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2340    0.6042   -0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6800    1.8466   -0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4645    3.1333   -0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2249   -0.8790    0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9006   -4.0908   -0.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0166   -5.1586   -0.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6389   -4.9323   -0.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1486   -3.6439   -0.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0361   -2.5589   -0.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4215   -2.7924   -0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5207   -1.1859   -0.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1860   -0.9643   -0.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6878    0.3629   -0.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4617    1.3042   -0.0335 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2877   -1.7473   -0.0865 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6819   -2.0603   -0.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7782   -5.9859   -0.0766 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3818   -5.6829   -0.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4926   -6.4304   -0.1058 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9124   -6.5916   -0.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0  0  0  0
  5  6  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 13 18  1  0  0  0  0
 10 20  1  0  0  0  0
  9 22  1  0  0  0  0
  4  5  2  0  0  0  0
 12 14  1  0  0  0  0
  2  7  1  0  0  0  0
 14 15  2  0  0  0  0
  2  3  2  0  0  0  0
 15 16  1  0  0  0  0
 16  4  1  0  0  0  0
  1  2  1  0  0  0  0
 16 17  2  0  0  0  0
  8  9  2  0  0  0  0
  3  4  1  0  0  0  0
 18 19  1  0  0  0  0
  9 10  1  0  0  0  0
  5  1  1  0  0  0  0
 20 21  1  0  0  0  0
 10 11  2  0  0  0  0
 22 23  1  0  0  0  0
G   18 13
OMe
G   20 10
OMe
G   22  9
OMe
M  STY  3   1 SUP   2 SUP   3 SUP
M  SLB  3   1   1   2   2   3   3
M  SAL   1  2  18  19
M  SBL   1  1   5
M  SMT   1 OMe
M  SBV   1   5    0.0000   -0.8200
M  SAL   2  2  20  21
M  SBL   2  1   6
M  SDI   2  4    5.9200   -6.0500    6.3200   -6.0500
M  SMT   2 OMe
M  SBV   2   6    0.0000    0.8200
M  SAL   3  2  22  23
M  SBL   3  1   7
M  SMT   3 OMe
M  SBV   3   7    0.7200    0.4200
M  END
>  <MOL_ID>
molbank-2010-M692-s001-mod

>  <DOI>
10.3390/M692

$$$$

File : molbank-2010-M691-s001.mol

 23 25  0  0  0  0  0  0  0  0999 V2000
   -1.1025   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3881   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3264   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3264   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1025   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1110   -1.9049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5959   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1110   -0.5701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3660    0.2146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4209   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3881    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8170   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8170   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5315   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2459   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3264    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3264    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3881    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1025    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1025    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2459   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5315    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  3  7  1  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
  8 11  1  0
  5 12  1  0
  6 13  1  0
  1 14  1  0
 14 15  1  0
 15 16  1  0
 12 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 12  1  0
 11 22  3  0
 13 23  3  0
M  END
>  <MOL_ID>
molbank-2010-M691-s001

>  <DOI>
10.3390/M691

$$$$

File : molbank-2010-M691-s001-mod.mol

 23 25  0  0  0  0  0  0  0  0999 V2000
   -0.0158    1.3137    0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1369   -0.6986   -0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3759   -0.0290   -0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4062    1.3784   -0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1755    2.0618    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3890   -2.0467   -0.0227 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7598   -2.2744   -0.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4141   -1.0583   -0.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7892   -0.8532   -0.0495 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3906   -3.5599   -0.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6889    2.1150   -0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1370    3.4933    0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2055    1.9609    0.0184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3838    1.1524    0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6204    2.0533    0.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0323    2.9120   -1.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2302    3.5963   -1.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0904    3.4938   -0.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7560    2.7054    1.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5585    2.0205    1.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8911   -4.5796   -0.0614 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1064    4.6289    0.0160 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  3  7  1  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
  8 11  1  0
  5 12  1  0
  6 13  1  0
  1 14  1  0
 14 15  1  0
 15 16  1  0
 12 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 12  1  0
 11 22  3  0
 13 23  3  0
M  END
>  <MOL_ID>
molbank-2010-M691-s001-mod

>  <DOI>
10.3390/M691

$$$$

File : molbank-2010-M690-s001.mol

 26 28  0  0  0  0  0  0  0  0999 V2000
    2.4635   -0.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6385   -0.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3836   -1.5467    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0510   -2.0316    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7185   -1.5467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1536   -0.0946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3331   -0.1809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1518    0.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9723    0.4004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3078   -0.3533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8229   -1.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0024   -0.9345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1838    1.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4572    1.0678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1283   -0.4396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1585   -1.7744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9485   -0.0946    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9835   -1.7744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3960   -2.4889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    1.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6066    2.4889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4270    2.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7626    1.6490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2777    0.9816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5186    1.9925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9485   -0.5245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  2  0
  2  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  8 13  1  0
  9 14  1  0
 10 15  1  0
 11 16  1  0
  1 17  1  0
 16 18  1  0
 18 19  1  0
 14 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 14  1  0
 13 25  3  0
 15 26  3  0
M  END
>  <MOL_ID>
molbank-2010-M690-s001

>  <DOI>
10.3390/M690

$$$$

File : molbank-2010-M690-s001-mod.mol

 26 28  0  0  0  0  0  0  0  0999 V2000
   -0.0168    1.3855    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6530   -0.5034   -0.0165 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3975    1.4307   -0.0132 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0058    2.1405    0.0040 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0666   -0.8087    0.0086 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9037   -2.1404   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0415   -2.9868    0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8503   -4.3801   -0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5274   -4.8699   -0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5426   -3.9561   -0.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3277   -2.6553   -0.0210 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3618   -2.4326    0.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0042   -5.3063    0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2766   -6.2797   -0.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8141   -4.4205   -0.0402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5718    2.1571    0.0210 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8602   -3.4470   -0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2161   -4.1556   -0.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8814   -5.3414   -1.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9554   -6.2072   -1.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1637   -7.0396    0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2976   -7.0097    1.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2166   -6.1525    1.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4092   -1.9930    0.0372 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0776   -7.3981   -0.0360 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  2  0
  2  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  8 13  1  0
  9 14  1  0
 10 15  1  0
 11 16  1  0
  1 17  1  0
 16 18  1  0
 18 19  1  0
 14 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 14  1  0
 13 25  3  0
 15 26  3  0
M  END
>  <MOL_ID>
molbank-2010-M690-s001-mod

>  <DOI>
10.3390/M690

$$$$

File : molbank-2010-M689-s002.mol

 11 11  0  0  0  0  0  0  0  0999 V2000
   -2.1384    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1384   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4240   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7096   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7096    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4240    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0026   -0.8233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7147   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4263   -0.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7147    0.4096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1384   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  9 11  1  0
A   11
SC8H17-n
M  STY  1   1 GEN
M  SLB  1   1   1
M  SAL   1  1   9
M  SBL   1  2   9  11
M  SDI   1  4    1.2687   -1.1172    1.2687   -0.2865
M  SDI   1  4    1.6125   -0.2865    1.6125   -1.1172
M  SBT  1   1   1
M  END
>  <MOL_ID>
molbank-2010-M689-s002

>  <DOI>
10.3390/M689

$$$$

File : molbank-2010-M689-s002-mod.mol

 11 11  0  0  0  0  0  0  0  0999 V2000
   -0.0187    1.5258    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7421   -0.5109    1.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1775    0.0187    1.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1567    1.5485    1.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4167    2.0553   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8860   -0.4666    2.4176 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2292   -0.5771    2.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9580   -1.0763    3.6232 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8512   -0.2747    1.4061 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4618   -1.1058    3.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  9 11  1  0
A   11
SC8H17-n
M  STY  1   1 GEN
M  SLB  1   1   1
M  SAL   1  1   9
M  SBL   1  2   9  11
M  SDI   1  4    1.2687   -1.1172    1.2687   -0.2865
M  SDI   1  4    1.6125   -0.2865    1.6125   -1.1172
M  SBT  1   1   1
M  END
>  <MOL_ID>
molbank-2010-M689-s002-mod

>  <DOI>
10.3390/M689

$$$$

File : molbank-2010-M688-s002.mol

 23 26  0  0  0  0  0  0  0  0999 V2000
    1.4336    0.8972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4336    0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1480   -0.3403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8625    0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8625    0.8972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1480    1.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7191   -0.3403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7191   -1.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4336   -1.5778    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1480   -1.1653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0655   -0.0854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5504   -0.7528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0655   -1.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4011    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2216    0.7546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7065    0.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5571    1.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3776    1.5945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8625    0.9270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5270    0.1734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4780   -2.1347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1480    2.1347    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0114    1.3828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  2  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  3  1  0
  7 11  1  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 11 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 16  1  0
 13 21  1  0
  6 22  1  0
 14 23  2  0
M  END
>  <MOL_ID>
molbank-2010-M688-s002

>  <DOI>
10.3390/M688

$$$$

File : molbank-2010-M688-s002-mod.mol

 23 26  0  0  0  0  0  0  0  0999 V2000
   -0.0164    1.3917    0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0016   -0.0060    0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2409   -0.6954   -0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4316    0.0453   -0.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3812    1.4073   -0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1625    2.0810    0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1814   -0.7772    0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0484   -2.1750    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1681   -2.7298   -0.0122 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2499   -2.0360   -0.0189 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5184   -0.4998    0.0243 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2334   -1.7027    0.0242 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4071   -2.7099    0.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0618    0.7335    0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4502    1.3584    1.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1104    2.5914    1.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1725    0.7298    2.5392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5534    1.3487    3.7139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1699    2.5137    3.6963 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4548    3.1378    2.5708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7863   -4.1684    0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1417    3.8168    0.0151 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.2326    1.3321   -1.0063 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  2  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  3  1  0
  7 11  1  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 11 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 16  1  0
 13 21  1  0
  6 22  1  0
 14 23  2  0
M  END
>  <MOL_ID>
molbank-2010-M688-s002-mod

>  <DOI>
10.3390/M688

$$$$

File : molbank-2010-M687-s001.mol

 24 26  0  0  0  0  0  0  0  0999 V2000
    6.7561   -2.1776    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.6597   -1.3587    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8521   -1.1983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4500   -1.9053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0060   -2.5140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8383   -3.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4913   -2.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4979   -0.4428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5350   -3.3768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2731   -3.7530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9685   -3.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9247   -2.4814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1844   -2.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9729   -3.5102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4587   -2.8335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9734   -2.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1833   -2.4255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1881   -3.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5012   -3.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2916   -2.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3051   -1.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1312   -1.3180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6201   -1.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8180   -0.7381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0  0  0  0
  5  6  1  0  0  0  0
 12 13  2  0  0  0  0
 13  7  1  0  0  0  0
 17 18  2  0  0  0  0
  4  5  2  0  0  0  0
  1  7  1  0  0  0  0
 15 16  2  0  0  0  0
  2  3  2  0  0  0  0
  3  8  1  0  0  0  0
  1  2  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 18 14  1  0  0  0  0
  7  9  2  0  0  0  0
 18 19  1  0  0  0  0
  3  4  1  0  0  0  0
 15 20  1  0  0  0  0
  9 10  1  0  0  0  0
 16 21  1  0  0  0  0
  5  1  1  0  0  0  0
 21 22  1  0  0  0  0
 10 11  2  0  0  0  0
 22 23  2  0  0  0  0
 23  4  1  0  0  0  0
 21 24  2  0  0  0  0
M  END
>  <MOL_ID>
molbank-2010-M687-s001

>  <DOI>
10.3390/M687

$$$$

File : molbank-2010-M687-s001-mod.mol

 24 26  0  0  0  0  0  0  0  0999 V2000
   -0.0201    1.3970    0.0083 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.0962    2.2277   -0.1388 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7101    3.4724   -0.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6921    3.4887    0.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1122    2.1711    0.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5285    1.6912    0.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0050   -0.0041   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6019    4.6819   -0.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9818   -0.7057   -0.6952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9610   -2.0866   -0.7074 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0314   -2.7706   -0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0056   -2.0747    0.6627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9901   -0.6938    0.6786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6955    9.7414    3.3223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3528    9.0453    2.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6740    7.8839    2.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5098    7.9231    3.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5980    9.0828    3.7262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3797    9.5686    4.7650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6269    9.4708    1.7057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0338    6.8122    1.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2130    5.6623    1.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5427    4.6802    0.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0364    6.9156    0.5281 O   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0  0  0  0
  5  6  1  0  0  0  0
 12 13  2  0  0  0  0
 13  7  1  0  0  0  0
 17 18  2  0  0  0  0
  4  5  2  0  0  0  0
  1  7  1  0  0  0  0
 15 16  2  0  0  0  0
  2  3  2  0  0  0  0
  3  8  1  0  0  0  0
  1  2  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 18 14  1  0  0  0  0
  7  9  2  0  0  0  0
 18 19  1  0  0  0  0
  3  4  1  0  0  0  0
 15 20  1  0  0  0  0
  9 10  1  0  0  0  0
 16 21  1  0  0  0  0
  5  1  1  0  0  0  0
 21 22  1  0  0  0  0
 10 11  2  0  0  0  0
 22 23  2  0  0  0  0
 23  4  1  0  0  0  0
 21 24  2  0  0  0  0
M  END
>  <MOL_ID>
molbank-2010-M687-s001-mod

>  <DOI>
10.3390/M687

$$$$

File : molbank-2010-M686-s001.mol

 37 38  0  0  0  0  0  0  0  0  1 V2000
   41.2542  -16.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2893  -15.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2843  -13.9771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.6193  -15.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2843  -16.2807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.5892  -17.4325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.2743  -18.5843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.2692  -17.4325    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.6042  -16.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2743  -16.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6093  -17.4325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6093  -15.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2793  -17.4325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2793  -15.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6143  -16.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.5942  -16.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.2592  -17.4325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.2642  -16.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.5942  -18.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.5992  -17.4325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.2642  -18.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6243  -13.9771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2943  -13.9771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6293  -12.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2993  -12.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6343  -11.6735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3044  -11.6735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6394  -10.5217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3094  -10.5217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6444   -9.3699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3144   -9.3699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6494   -8.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3194   -8.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6544   -7.0663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3244   -7.0663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6594   -5.9145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3294   -5.9145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0
  3  4  2  0  0  0  0
  2  4  1  0  0  0  0
 11 10  1  0  0  0  0
 12 10  2  0  0  0  0
 13 11  2  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 15 14  2  0  0  0  0
  9 10  1  0  0  0  0
  8  9  2  0  0  0  0
  7 11  1  0  0  0  0
 17 16  1  0  0  0  0
 18 16  2  0  0  0  0
 19 17  2  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 21 20  2  0  0  0  0
  8 20  1  0  0  0  0
  6 17  1  0  0  0  0
  5 15  1  0  0  0  0
 22  2  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  1  0  0  0  0
 37 36  1  0  0  0  0
  1  6  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2010-M686-s001

>  <DOI>
10.3390/M686

$$$$

File : molbank-2010-M686-s001-mod.mol

 37 38  0  0  0  0  0  0  0  0  1 V2000
   -0.3119    0.8187   -0.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2016   -4.7173   10.4272 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9012   -3.1149    8.7260 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4478   -4.0850    9.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2722   -4.5998    8.8904 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1152    0.8730   -0.2142 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7055   -3.4310    4.3204 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8529   -1.8858    3.6758 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -1.8024    4.9219 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2080   -2.5397    5.9610 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3129   -3.3354    5.6160 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8107   -2.4479    7.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9992   -4.0217    6.6020 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5026   -3.1361    8.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5960   -3.9236    7.9261 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1803    0.2026    0.7567 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7918    0.1909    0.7470 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8708   -0.4874    1.7300 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0925   -0.5154    1.7168 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1715   -1.1989    2.7078 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7747   -1.2079    2.6942 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4983   -3.9432   10.6730 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2636   -4.5851   11.8319 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5603   -3.8111   12.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3255   -4.4530   13.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6222   -3.6790   13.4823 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3875   -4.3209   14.6413 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6842   -3.5469   14.8870 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4495   -4.1888   16.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7462   -3.4148   16.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5115   -4.0566   17.4507 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8082   -3.2826   17.6964 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5735   -3.9245   18.8554 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8702   -3.1505   19.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6355   -3.7924   20.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9322   -3.0184   20.5058 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6974   -3.6603   21.6648 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0
  3  4  2  0  0  0  0
  2  4  1  0  0  0  0
 11 10  1  0  0  0  0
 12 10  2  0  0  0  0
 13 11  2  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 15 14  2  0  0  0  0
  9 10  1  0  0  0  0
  8  9  2  0  0  0  0
  7 11  1  0  0  0  0
 17 16  1  0  0  0  0
 18 16  2  0  0  0  0
 19 17  2  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 21 20  2  0  0  0  0
  8 20  1  0  0  0  0
  6 17  1  0  0  0  0
  5 15  1  0  0  0  0
 22  2  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  1  0  0  0  0
 37 36  1  0  0  0  0
  1  6  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2010-M686-s001-mod

>  <DOI>
10.3390/M686

$$$$

File : molbank-2010-M685-s002.mol

 39 41  0  0  0  0  0  0  0  0999 V2000
   -1.3418    0.8199   -0.9151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3848   -0.0467    0.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2470   -1.0195    0.1962 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0719   -0.2580    0.1962 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1183    0.6770   -1.0050 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1707    0.5404   -1.8047 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1773   -1.2500   -0.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8139   -0.9699   -1.2496 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2445    0.1321   -1.8486 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5984    0.5986   -2.9052 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4626   -2.1693    0.6595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2784   -0.8753   -2.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3277   -1.8950   -1.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4444    0.0006    1.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2548    1.7930   -1.1507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2265    3.6569   -0.4817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4125    2.7894   -0.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5737    2.8293    0.9821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3213   -1.8256    1.3409 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5695   -2.4449    3.2615 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6335   -1.7504    2.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7903   -0.7980    2.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1751    0.2855    1.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2487    1.7422   -0.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1632    1.2672   -2.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5912   -1.4967   -1.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2074   -0.9816   -2.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5846   -1.1140   -3.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5347   -2.5979   -1.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2608   -2.5018   -1.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1687    0.8119    1.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9734    0.2007    2.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9786   -0.9753    1.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8468    3.7252    1.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7595    1.9101    1.5815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4968    2.8820    0.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6750   -0.2493    1.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7439   -1.3718    2.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8053   -0.0708    2.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  6  1  1  0
  1 15  1  0
  2  3  1  0
  2 14  1  0
  3  4  1  0
 13  3  1  0
  3 19  1  0
  4  5  1  0
  4  7  1  0
  4 23  1  0
  5  6  1  0
  9  5  1  0
  5 24  1  0
  6 12  1  0
  6 25  1  0
  7  8  1  0
  7 11  2  0
  8  9  1  0
  8 26  1  0
  9 10  2  0
 12 13  1  0
 12 27  1  0
 12 28  1  0
 13 29  1  0
 13 30  1  0
 14 31  1  0
 14 32  1  0
 14 33  1  0
 15 17  1  0
 16 17  2  0
 17 18  1  0
 18 34  1  0
 18 35  1  0
 18 36  1  0
 19 21  1  0
 20 21  2  0
 21 22  1  0
 22 37  1  0
 22 38  1  0
 22 39  1  0
M  END
>  <MOL_ID>
molbank-2010-M685-s002

>  <DOI>
10.3390/M685

$$$$

File : molbank-2010-M685-s002-mod.mol

 39 41  0  0  0  0  0  0  0  0999 V2000
    0.3576    1.4409   -0.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1848    0.1136   -0.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4662   -0.6764    0.0379 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0238   -0.2890    1.4132 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2245    1.2390    1.4709 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7960    1.8585    0.1349 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4273   -0.8369    1.5539 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2880    0.1820    1.6699 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7206    1.3941    1.6357 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3118    2.4488    1.7225 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7250   -2.0120    1.5612 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6723    1.2687   -0.9778 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4754   -0.2481   -1.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1512   -0.5355   -0.4399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6531    2.3289   -0.3117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4888    2.8740    1.8240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0023    3.0747    0.7488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0347    4.1622    0.5982 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2062   -2.1035   -0.0261 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5803   -1.8460   -2.1298 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7382   -2.5862   -1.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4096   -4.0512   -1.3175 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3698   -0.6328    2.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6752    1.6790    2.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8813    2.9446    0.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2440    0.0526    1.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3891    1.7080   -1.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7193    1.4915   -0.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4289   -0.7449   -0.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0999   -0.5284   -2.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2641   -0.7284   -1.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2081   -1.4764    0.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9476    0.1287   -0.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3814    4.1934   -0.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8774    3.9571    1.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5918    5.1226    0.8619 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6148   -4.5545   -0.3726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6447   -4.1662   -1.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0211   -4.4925   -2.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  6  1  1  0
  1 15  1  0
  2  3  1  0
  2 14  1  0
  3  4  1  0
 13  3  1  0
  3 19  1  0
  4  5  1  0
  4  7  1  0
  4 23  1  0
  5  6  1  0
  9  5  1  0
  5 24  1  0
  6 12  1  0
  6 25  1  0
  7  8  1  0
  7 11  2  0
  8  9  1  0
  8 26  1  0
  9 10  2  0
 12 13  1  0
 12 27  1  0
 12 28  1  0
 13 29  1  0
 13 30  1  0
 14 31  1  0
 14 32  1  0
 14 33  1  0
 15 17  1  0
 16 17  2  0
 17 18  1  0
 18 34  1  0
 18 35  1  0
 18 36  1  0
 19 21  1  0
 20 21  2  0
 21 22  1  0
 22 37  1  0
 22 38  1  0
 22 39  1  0
M  END
>  <MOL_ID>
molbank-2010-M685-s002-mod

>  <DOI>
10.3390/M685

$$$$

File : molbank-2010-M685-s001.mol

 22 24  0  0  0  0  0  0  0  0999 V2000
   -0.6348    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6348    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0797   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7942    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7942    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0797    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5788   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0637    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5788    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8337    1.8646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8337   -1.0396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3328    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3817    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3492   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3492    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6348    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3492    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0637    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0797   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3492   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6348   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6348   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  9 10  2  0
  7 11  2  0
  6 12  1  0
 12 13  1  0
 13  3  1  0
  2 14  1  0
  1 15  1  0
 15 17  1  0
 16 17  2  0
 17 18  1  0
  3 19  1  0
 19 21  1  0
 20 21  2  0
 21 22  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  15  16  17  18
M  SBL   1  1  17
M  SMT   1 ^OAc
M  SBV   1  17    0.7145   -0.4125
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  4  19  20  21  22
M  SBL   2  1  21
M  SMT   2 OAc
M  SBV   2  21    0.0000    0.8250
M  END
>  <MOL_ID>
molbank-2010-M685-s001

>  <DOI>
10.3390/M685

$$$$

File : molbank-2010-M685-s001-mod.mol

 22 24  0  0  0  0  0  0  0  0999 V2000
   -0.0312    1.3281   -0.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0109   -0.0003   -0.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4042   -0.5905   -0.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9039   -0.2377    1.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8567    1.2921    1.5335 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3237    1.9468    0.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9161   -0.7527    2.3676 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3910    0.2835    3.0331 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8488    1.4806    2.6462 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5095    2.5466    3.1133 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6431   -1.9188    2.5553 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2743    1.6028   -0.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3228    0.0846   -1.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2056   -0.8314   -0.5419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1727    2.0542   -0.1656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2923    3.0997   -1.9026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2478    2.9264   -1.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5240    3.6892   -1.4298 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3762   -2.0301   -0.2507 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5559   -2.0717    0.1104 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5483   -2.6787   -0.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6074   -4.1639   -0.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  9 10  2  0
  7 11  2  0
  6 12  1  0
 12 13  1  0
 13  3  1  0
  2 14  1  0
  1 15  1  0
 15 17  1  0
 16 17  2  0
 17 18  1  0
  3 19  1  0
 19 21  1  0
 20 21  2  0
 21 22  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  15  16  17  18
M  SBL   1  1  17
M  SMT   1 ^OAc
M  SBV   1  17    0.7145   -0.4125
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  4  19  20  21  22
M  SBL   2  1  21
M  SMT   2 OAc
M  SBV   2  21    0.0000    0.8250
M  END
>  <MOL_ID>
molbank-2010-M685-s001-mod

>  <DOI>
10.3390/M685

$$$$

File : molbank-2010-M684-s001.mol

 25 28  0  0  0  0  0  0  0  0999 V2000
    5.7917   -3.8166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8276   -2.9925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0458   -2.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5333   -3.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9974   -4.0383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8208   -1.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7083   -3.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6292   -4.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0069   -6.5041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0401   -7.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6581   -7.7735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7438   -6.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1617   -7.6933    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.4341   -6.5755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3888   -7.3959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2292   -6.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6763   -7.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5054   -7.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8926   -6.2937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4363   -5.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6090   -5.6275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -4.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3417   -4.1458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3737   -8.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7892   -9.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 12  9  1  0  0  0  0
 14 15  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
 13 17  1  0  0  0  0
 16 14  1  0  0  0  0
 15 13  1  0  0  0  0
  2  3  2  0  0  0  0
  5  8  1  0  0  0  0
 16 17  2  0  0  0  0
  1  2  1  0  0  0  0
 17 18  1  0  0  0  0
  3  4  1  0  0  0  0
 18 19  2  0  0  0  0
  9 10  2  0  0  0  0
 19 20  1  0  0  0  0
  5  1  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 10 11  1  0  0  0  0
 20 22  1  0  0  0  0
 11 15  2  0  0  0  0
 22 23  1  0  0  0  0
 22  8  2  0  0  0  0
 13 24  1  0  0  0  0
 14 12  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2010-M684-s001

>  <DOI>
10.3390/M684

$$$$

File : molbank-2010-M684-s001-mod.mol

 25 28  0  0  0  0  0  0  0  0999 V2000
   -0.0143    1.2047    0.0087 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2170   -0.4768   -0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0822    0.6336   -0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2320    1.7130   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6173   -1.9296   -0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5891    0.6377   -0.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5788    3.0264    0.0032 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1354   10.5631    0.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2034   11.5890    0.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1467   11.3101    0.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7202    9.2484    0.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8495    9.4278    0.0350 N   0  0  3  0  0  0  0  0  0  0  0  0
   -0.3599    8.9530    0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5851    9.9897    0.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4049    7.6917    0.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7638    8.0505    0.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7386    7.0527    0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3799    5.7377    0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0265    5.3677    0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0369    6.3529    0.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6513    3.9472    0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3908    3.6639    0.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1020   10.1877    0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5233   10.4600   -1.4190 C   0  0  0  0  0  0  0  0  0  0  0  0
 12  9  1  0  0  0  0
 14 15  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
 13 17  1  0  0  0  0
 16 14  1  0  0  0  0
 15 13  1  0  0  0  0
  2  3  2  0  0  0  0
  5  8  1  0  0  0  0
 16 17  2  0  0  0  0
  1  2  1  0  0  0  0
 17 18  1  0  0  0  0
  3  4  1  0  0  0  0
 18 19  2  0  0  0  0
  9 10  2  0  0  0  0
 19 20  1  0  0  0  0
  5  1  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 10 11  1  0  0  0  0
 20 22  1  0  0  0  0
 11 15  2  0  0  0  0
 22 23  1  0  0  0  0
 22  8  2  0  0  0  0
 13 24  1  0  0  0  0
 14 12  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2010-M684-s001-mod

>  <DOI>
10.3390/M684

$$$$

File : molbank-2010-M683-s001.mol

 43 48  0  0  0  0  0  0  0  0999 V2000
   -0.7873    0.9221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8288    0.9276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3103    2.4705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0084    3.4185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3127    2.4641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6284    1.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8732    1.8923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3932    3.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7230    3.7698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7528    3.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4186    3.2772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8858    1.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6186    1.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3754    0.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4496    0.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1884    0.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9930    0.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2377    1.4685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6777    2.0743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6954    1.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2377    1.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9704    0.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1609    0.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9588   -0.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0328   -0.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7557   -0.1866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2050   -0.8786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6858   -1.5198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9156   -1.2241    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8193   -1.1960    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5113   -1.6453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1523   -1.1261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8568   -0.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8994   -2.3166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6962   -2.5301    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7394   -3.3540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9692   -3.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4500   -3.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7247   -2.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3122   -3.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8644   -3.7698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6179   -3.4342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5318   -2.6137    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  2  0
  2  6  1  0
  3  7  1  0
  8  9  1  0
  4  9  1  0
  3  8  1  0
 10 11  1  0
  5 11  1  0
  4 10  1  0
 12 13  2  0
  1 13  1  0
  5 12  1  0
  2 15  2  0
  1 14  2  0
  6 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19  7  1  0
 12 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 13  1  0
 14 24  1  0
 15 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 24  1  0
 25 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 25  2  0
 28 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 34  2  0
 31 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 39  1  0
M  END
>  <MOL_ID>
molbank-2010-M683-s001

>  <DOI>
10.3390/M683

$$$$

File : molbank-2010-M683-s001-mod.mol

 43 48  0  0  0  0  0  0  0  0999 V2000
    0.4496    2.0082   -0.7666 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9714   -0.5340   -4.7864 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2882    1.4543   -2.9810 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4935    1.1433   -0.7579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7789    0.5292   -0.0413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9240    0.7726   -5.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5777    1.7762   -4.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9437    2.5297   -2.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6531    1.9769   -0.7085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1334    0.5732    0.5020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8853   -0.2951    0.3308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5851   -0.0907   -0.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5440    0.6549   -0.6006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2712    2.5104   -1.9629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1065   -1.0597   -4.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2148    1.1147   -6.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1596    2.4348   -6.9036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8171    3.4222   -5.9961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5322    3.0965   -4.6825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4778   -1.4603   -0.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7389   -2.0897   -0.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8565   -1.3578   -0.6167 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7659    0.0070   -0.7957 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0581    1.6511   -3.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2519   -0.2424   -4.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0227    2.0512   -4.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2337    1.0395   -5.2685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.2066   -4.7118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1359   -0.0937   -2.9679 S   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3393    1.4620   -4.6781 S   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0208    1.5392   -4.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4234    0.3119   -3.7189 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4633   -0.6598   -3.7702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5544   -1.4518   -5.4591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7408   -1.5716   -7.2039 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9418   -3.3150   -7.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8636   -3.7058   -5.8200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6452   -2.6953   -4.9094 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8659    2.7402   -4.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4693    3.9641   -4.6707 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4468    4.9336   -4.6196 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6270    4.5272   -4.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5502    2.8214   -3.7216 S   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  2  0
  2  6  1  0
  3  7  1  0
  8  9  1  0
  4  9  1  0
  3  8  1  0
 10 11  1  0
  5 11  1  0
  4 10  1  0
 12 13  2  0
  1 13  1  0
  5 12  1  0
  2 15  2  0
  1 14  2  0
  6 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19  7  1  0
 12 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 13  1  0
 14 24  1  0
 15 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 24  1  0
 25 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 25  2  0
 28 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 34  2  0
 31 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 39  1  0
M  END
>  <MOL_ID>
molbank-2010-M683-s001-mod

>  <DOI>
10.3390/M683

$$$$

File : molbank-2010-M682-s001.mol

 64 64  0  0  0  0  0  0  0  0 13 V2000
   21.2724   -7.4855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4704   -7.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4704   -8.8745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.2724   -9.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0743   -8.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0743   -7.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8763   -7.4855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8748   -6.5605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6764   -7.9476    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4784   -7.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2799   -7.9441    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   24.4754   -6.5571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.2774   -6.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0793   -6.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7673   -5.9375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.3907   -5.0917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.4698   -5.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0793   -7.4831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8155   -4.5335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.6167   -6.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0153   -4.1216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8726   -5.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0736   -6.5016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1441   -5.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5460   -7.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8176   -6.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1241   -6.7603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3719   -7.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3719   -8.0630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1241   -8.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8762   -8.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8762   -7.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6284   -6.7603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6270   -5.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3788   -7.1936    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   15.3554   -6.8411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1027   -6.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8500   -6.8411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4911   -6.2638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1402   -5.4755    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2821   -5.5657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8500   -7.7039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6723   -4.9553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2826   -6.4380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7222   -4.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4528   -6.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6402   -6.7893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7740   -5.9380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1485   -7.2893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4699   -7.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0014   -7.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3785   -8.9894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5535   -7.6035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8652   -8.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8652   -8.7957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5535   -9.1931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2419   -8.7957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2419   -8.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9302   -7.6035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9290   -6.8095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6170   -8.0001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3055   -7.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9935   -7.9971    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0939   -8.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  9  1  0  0  0  0
  7  8  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  0  0  0  0
 14 18  1  0  0  0  0
 17 19  2  0  0  0  0
 15 20  1  0  0  0  0
 21 16  1  0  0  0  0
 23 22  1  0  0  0  0
 24 22  2  0  0  0  0
 25 23  2  0  0  0  0
 20 24  1  0  0  0  0
 26 25  1  0  0  0  0
 26 20  2  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 27  1  0  0  0  0
 32 33  1  0  0  0  0
 33 35  1  0  0  0  0
 33 34  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 37  1  0  0  0  0
 38 42  1  0  0  0  0
 41 43  2  0  0  0  0
 39 44  1  0  0  0  0
 45 40  1  0  0  0  0
 47 46  1  0  0  0  0
 48 46  2  0  0  0  0
 49 47  2  0  0  0  0
 44 48  1  0  0  0  0
 50 49  1  0  0  0  0
 50 44  2  0  0  0  0
 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 58 53  1  0  0  0  0
 58 59  1  0  0  0  0
 59 61  1  0  0  0  0
 59 60  2  0  0  0  0
 61 62  2  0  0  0  0
 62 63  2  0  0  0  0
A   51
KSCN
A   52
reflux
A   64
Acetonitrile
M  STY  1   1 GEN
M  SLB  1   1   1
M  SCN  1   1 HT
M  SAL   1 11  53  54  55  56  57  58  59  60  61  62  63
M  SDI   1  4   14.2121   -5.9052   14.2121   -9.5402
M  SDI   1  4    9.1571   -9.5506    9.1571   -5.9156
M  END
>  <MOL_ID>
molbank-2010-M682-s001

>  <DOI>
10.3390/M682

$$$$

File : molbank-2010-M682-s001-mod.mol

 64 64  0  0  0  0  0  0  0  0 13 V2000
   -0.3696    1.8678   -2.6484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3362    0.5362   -3.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2806    0.1518   -4.1143 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8889    1.0078   -4.9109 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9048    2.3585   -4.6212 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2628    2.8113   -3.4643 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2530    4.2498   -3.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8078    5.0550   -3.8337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3715    4.6657   -1.9932 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3804    5.9749   -1.6733 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4014    7.1096   -2.6892 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0048    6.3908   -0.5537 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9167    7.7400   -0.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9506    8.5919    0.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4520    9.8096    0.4074 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0562    9.7333    0.4753 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3113    8.4789    0.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4079    8.2589   -0.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4483    8.0458    0.0909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2155   10.9456    0.6869 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8478   10.8239    0.8489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7452   12.7902    2.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7279   13.1957    1.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9886   11.6677    1.8520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9526   12.4826    0.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1997   11.3592   -0.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6872   20.2387    7.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7060   18.8575    7.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8458   18.1957    7.1330 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0121   18.8097    7.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0882   20.1889    7.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9026   20.9335    7.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9333   22.4100    7.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9957   22.9944    7.1456 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4483   23.3089    7.1724 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.3659   34.6464   12.1724 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4053   33.3058   12.6083 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5096   32.6060   12.9471 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1291   31.3393   13.3161 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7379   31.2296   13.2086 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2562   32.4160   12.7837 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9232   33.1278   12.9234 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0882   32.6916   12.5770 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9922   30.3229   13.7322 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9431   30.0366   13.5105 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5701   28.5991   15.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7016   28.3089   14.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7149   29.6036   14.8881 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9780   29.0194   13.4020 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1271   30.0251   12.9880 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9780   39.6464   20.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9780   44.6464   25.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.9780   51.6887   30.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.9967   50.3081   30.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1372   49.6464   30.3040 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.3034   50.2619   30.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.3775   51.6406   30.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1922   52.3835   30.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2220   53.8668   30.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.2887   54.4545   30.3179 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.0826   54.5555   30.3391 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.1077   55.8053   30.3451 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1389   57.3585   30.3527 S   0  0  0  0  0  0  0  0  0  0  0  0
   42.3775   62.3585   35.3527 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  9  1  0  0  0  0
  7  8  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  0  0  0  0
 14 18  1  0  0  0  0
 17 19  2  0  0  0  0
 15 20  1  0  0  0  0
 21 16  1  0  0  0  0
 23 22  1  0  0  0  0
 24 22  2  0  0  0  0
 25 23  2  0  0  0  0
 20 24  1  0  0  0  0
 26 25  1  0  0  0  0
 26 20  2  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 27  1  0  0  0  0
 32 33  1  0  0  0  0
 33 35  1  0  0  0  0
 33 34  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 37  1  0  0  0  0
 38 42  1  0  0  0  0
 41 43  2  0  0  0  0
 39 44  1  0  0  0  0
 45 40  1  0  0  0  0
 47 46  1  0  0  0  0
 48 46  2  0  0  0  0
 49 47  2  0  0  0  0
 44 48  1  0  0  0  0
 50 49  1  0  0  0  0
 50 44  2  0  0  0  0
 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 58 53  1  0  0  0  0
 58 59  1  0  0  0  0
 59 61  1  0  0  0  0
 59 60  2  0  0  0  0
 61 62  2  0  0  0  0
 62 63  2  0  0  0  0
A   51
KSCN
A   52
reflux
A   64
Acetonitrile
M  STY  1   1 GEN
M  SLB  1   1   1
M  SCN  1   1 HT
M  SAL   1 11  53  54  55  56  57  58  59  60  61  62  63
M  SDI   1  4   14.2121   -5.9052   14.2121   -9.5402
M  SDI   1  4    9.1571   -9.5506    9.1571   -5.9156
M  END
>  <MOL_ID>
molbank-2010-M682-s001-mod

>  <DOI>
10.3390/M682

$$$$

File : molbank-2010-M681-s001.mol

 37 38  0  0  0  0  0  0  0  0  1 V2000
   26.9711  -15.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9660  -13.9771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.3010  -15.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9660  -16.2807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.9560  -18.5843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.9510  -17.4325    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.2860  -16.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9560  -16.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2910  -17.4325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2910  -15.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9610  -17.4325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9610  -15.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2960  -16.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.2760  -16.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.9409  -17.4325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9460  -16.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.2760  -18.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2810  -17.4325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9460  -18.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3061  -13.9771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9761  -13.9771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3111  -12.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9811  -12.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3161  -11.6735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9861  -11.6735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3211  -10.5217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9911  -10.5217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3261   -9.3699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9961   -9.3699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3311   -8.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0012   -8.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3362   -7.0663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0062   -7.0663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3412   -5.9145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0112   -5.9145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.2709  -17.4325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.9359  -16.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  2  3  2  0  0  0  0
  1  3  1  0  0  0  0
  9  8  1  0  0  0  0
 10  8  2  0  0  0  0
 11  9  2  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 13 12  2  0  0  0  0
  7  8  1  0  0  0  0
  6  7  2  0  0  0  0
  5  9  1  0  0  0  0
 15 14  1  0  0  0  0
 16 14  2  0  0  0  0
 17 15  2  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 19 18  2  0  0  0  0
  6 18  1  0  0  0  0
  4 13  1  0  0  0  0
 20  1  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36 15  1  0  0  0  0
 37 36  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2010-M681-s001

>  <DOI>
10.3390/M681

$$$$

File : molbank-2010-M681-s001-mod.mol

 37 38  0  0  0  0  0  0  0  0  1 V2000
   -0.0258    1.5062   -0.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0539   -0.5872   -0.0941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0011   -0.0006   -0.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1516   -0.6913    0.0093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1536   -4.9209    1.9291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4010   -6.9812    0.5403 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7971   -6.2615   -0.4731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8936   -4.8016   -0.3440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5601   -4.1770    0.8693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3121   -4.0260   -1.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6485   -2.8007    0.9799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3963   -2.6579   -1.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0655   -2.0418   -0.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8948  -10.3874    0.7816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1298  -11.0944    0.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8111   -9.0162    0.9058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2445  -10.4325   -0.3062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3112   -8.3416    0.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3415   -9.0616   -0.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4065    2.0401   -0.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3814    3.5699   -0.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8137    4.1038   -0.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7886    5.6336   -0.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2210    6.1675   -0.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1959    7.6973   -0.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6282    8.2312   -0.2711 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6031    9.7609   -0.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0354   10.2949   -0.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0103   11.8246   -0.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4427   12.3585   -0.3857 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4176   13.8883   -0.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8499   14.4222   -0.4430 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8248   15.9520   -0.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2571   16.4859   -0.5003 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2320   18.0157   -0.4924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0310  -12.5924    0.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6450  -13.2548    1.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  2  3  2  0  0  0  0
  1  3  1  0  0  0  0
  9  8  1  0  0  0  0
 10  8  2  0  0  0  0
 11  9  2  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 13 12  2  0  0  0  0
  7  8  1  0  0  0  0
  6  7  2  0  0  0  0
  5  9  1  0  0  0  0
 15 14  1  0  0  0  0
 16 14  2  0  0  0  0
 17 15  2  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 19 18  2  0  0  0  0
  6 18  1  0  0  0  0
  4 13  1  0  0  0  0
 20  1  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36 15  1  0  0  0  0
 37 36  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2010-M681-s001-mod

>  <DOI>
10.3390/M681

$$$$

File : molbank-2010-M680-s001.mol

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.4141   -0.4645    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2391   -0.4645    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4941    0.3172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8266    0.8075    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1592    0.3172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2434    1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4104    1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9312   -1.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7227   -1.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1062   -1.1327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6948   -0.4199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1273   -0.4199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5398    0.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3648    0.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7773   -0.4199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3648   -1.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5398   -1.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2535   -1.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4912   -2.5977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2572   -2.9078    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9739   -2.4991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1028   -1.6805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5460   -1.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8404   -3.4912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6734   -3.4912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  4  6  1  6  0  0  0
  4  7  1  1  0  0  0
  1  8  1  1  0  0  0
  2  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23  9  2  0  0  0  0
 20 24  1  1  0  0  0
 20 25  1  6  0  0  0
M  END
>  <MOL_ID>
molbank-2010-M680-s001

>  <DOI>
10.3390/M680

$$$$

File : molbank-2010-M680-s001-mod.mol

 25 27  0  0  0  0  0  0  0  0999 V2000
   -0.4260    2.3543   -0.6162 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1333    0.8394   -0.4771 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9829    0.6711   -1.3838 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7501    1.8795   -1.2506 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8868    2.9259   -0.7868 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3418    2.2649   -2.6079 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8811    1.6620   -0.2435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0906    2.8951    0.6514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3168    0.0184   -0.9201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4540    4.2627    0.4523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0859    4.8667    1.5827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4239    6.3001    1.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6482    6.6131    0.7026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9581    7.9280    0.4092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0440    8.9298    0.6766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8200    8.6169    1.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5118    7.3026    1.5352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7174    0.0865   -2.3649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1214   -0.1254   -2.5253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4536   -1.5061   -2.6673 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0735   -2.2326   -1.5053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1975   -1.4489   -0.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9225   -0.7082   -0.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9629   -1.6433   -2.8772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7216   -2.0790   -3.8826 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23  9  2  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2010-M680-s001-mod

>  <DOI>
10.3390/M680

$$$$

File : molbank-2010-M679-s001.mol

 24 26  0  0  0  0  0  0  0  0999 V2000
    4.8292   -4.7000    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.5151   -4.2425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2917   -3.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4792   -3.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890   -4.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3875   -4.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8292   -5.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8042   -2.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1139   -5.9383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1135   -6.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8312   -7.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5424   -6.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5434   -5.9391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9250   -1.9333    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7485   -2.0592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1208   -1.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5333   -0.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8140   -1.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0792   -0.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1292   -2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9500   -1.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4042   -1.9708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0250   -2.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3250   -0.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0  0  0  0
  5  6  1  0  0  0  0
 12 13  2  0  0  0  0
 13  7  1  0  0  0  0
 17 18  2  0  0  0  0
  4  5  2  0  0  0  0
  1  7  1  0  0  0  0
 15 16  2  0  0  0  0
  2  3  2  0  0  0  0
  3  8  1  0  0  0  0
  1  2  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 18 14  1  0  0  0  0
  7  9  2  0  0  0  0
 18 19  1  0  0  0  0
  3  4  1  0  0  0  0
 15 20  1  0  0  0  0
  9 10  1  0  0  0  0
 16 21  1  0  0  0  0
  5  1  1  0  0  0  0
 21 22  1  0  0  0  0
 10 11  2  0  0  0  0
 22 23  2  0  0  0  0
 23  4  1  0  0  0  0
 21 24  2  0  0  0  0
M  END
>  <MOL_ID>
molbank-2010-M679-s001

>  <DOI>
10.3390/M679

$$$$

File : molbank-2010-M679-s001-mod.mol

 24 26  0  0  0  0  0  0  0  0999 V2000
   -0.0203    1.3970    0.0082 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.0961    2.2275   -0.1390 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7101    3.4723   -0.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6920    3.4888    0.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1123    2.1714    0.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5285    1.6918    0.3424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0055   -0.0041   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6020    4.6817   -0.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9862   -0.6941    0.6832 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948   -2.0752    0.6767 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0174   -2.7709   -0.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9716   -2.0866   -0.6937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9858   -0.7056   -0.6905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7014   10.0299    3.4992 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4094    9.0152    2.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6738    7.8831    2.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5045    7.8379    3.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3792    8.9102    3.7786 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7429    9.1348    4.7593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6788    9.3292    1.5778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0336    6.8128    1.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2126    5.6623    1.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5425    4.6806    0.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0364    6.9164    0.5284 O   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0  0  0  0
  5  6  1  0  0  0  0
 12 13  2  0  0  0  0
 13  7  1  0  0  0  0
 17 18  2  0  0  0  0
  4  5  2  0  0  0  0
  1  7  1  0  0  0  0
 15 16  2  0  0  0  0
  2  3  2  0  0  0  0
  3  8  1  0  0  0  0
  1  2  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 18 14  1  0  0  0  0
  7  9  2  0  0  0  0
 18 19  1  0  0  0  0
  3  4  1  0  0  0  0
 15 20  1  0  0  0  0
  9 10  1  0  0  0  0
 16 21  1  0  0  0  0
  5  1  1  0  0  0  0
 21 22  1  0  0  0  0
 10 11  2  0  0  0  0
 22 23  2  0  0  0  0
 23  4  1  0  0  0  0
 21 24  2  0  0  0  0
M  END
>  <MOL_ID>
molbank-2010-M679-s001-mod

>  <DOI>
10.3390/M679

$$$$

File : molbank-2010-M678-s001.mol

 20 23  0  0  0  0  0  0  0  0999 V2000
    3.5204   -6.2958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5204   -4.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324   -5.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2308   -5.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9417   -6.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6548   -5.8860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6524   -5.0597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9408   -4.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8083   -5.8875    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8038   -5.0626    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.0178   -4.8119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5365   -5.4820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0252   -6.1467    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.7746   -6.9327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9704   -7.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7197   -7.8910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2754   -8.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0850   -8.3225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3320   -7.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5215   -3.8208    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
 10  2  1  0  0  0  0
  3  4  2  0  0  0  0
  9  1  1  0  0  0  0
  4  5  1  0  0  0  0
  1  4  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
  5  6  2  0  0  0  0
 13 14  1  0  0  0  0
  3  2  1  0  0  0  0
 14 15  2  0  0  0  0
  6  7  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  7  8  2  0  0  0  0
 17 18  1  0  0  0  0
  8  3  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
  9 10  1  0  0  0  0
  2 20  2  0  0  0  0
M  END
>  <MOL_ID>
molbank-2010-M678-s001

>  <DOI>
10.3390/M678

$$$$

File : molbank-2010-M678-s001-mod.mol

 20 23  0  0  0  0  0  0  0  0999 V2000
   -0.0170    1.4034    0.0098 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2204   -0.1153    0.9579 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3694    1.2581    0.4144 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2261    1.9704    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    3.2730   -0.4506 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6732    3.8002   -0.4964 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7274    3.0958   -0.1242 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6218    1.8593    0.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.7892   -0.4535    1.2800 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.4094   -1.9027    1.3163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7385   -2.0131    0.7262 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2190   -0.7676    0.2400 N   0  0  3  0  0  0  0  0  0  0  0  0
   -2.5417   -0.3695    0.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5835   -1.2437    0.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8907   -0.8465    0.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1637    0.4195   -0.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1295    1.2921   -0.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8201    0.9038   -0.4437 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4428   -1.1228    1.1759 S   0  0  0  0  0  0  0  0  0  0  0  0
 10  2  1  0  0  0  0
  3  4  2  0  0  0  0
  9  1  1  0  0  0  0
  4  5  1  0  0  0  0
  1  4  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
  5  6  2  0  0  0  0
 13 14  1  0  0  0  0
  3  2  1  0  0  0  0
 14 15  2  0  0  0  0
  6  7  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  7  8  2  0  0  0  0
 17 18  1  0  0  0  0
  8  3  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
  9 10  1  0  0  0  0
  2 20  2  0  0  0  0
M  END
>  <MOL_ID>
molbank-2010-M678-s001-mod

>  <DOI>
10.3390/M678

$$$$

File : molbank-2010-M677-s001.mol

122137  0  0  0  0  0  0  0  0  5 V2000
    8.5276  -15.4310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3757  -16.0960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2510  -14.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3874  -15.2060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9283  -13.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2633  -12.8392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2367  -17.4187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9333  -12.8392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2683  -11.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9283  -11.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9333  -10.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2633  -10.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3127  -18.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1737  -19.5232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9587  -20.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0217  -17.9596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8827  -19.2824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1410  -13.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4419  -13.4182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3319  -12.4298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8108  -10.1765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9209  -11.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1118  -10.4530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5227  -11.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6328  -12.7063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0017   -9.4646    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   11.8149  -16.9810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1333  -15.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9328  -14.2036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9328  -15.3325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9551  -13.6392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9551  -15.8970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9775  -14.2036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9775  -15.3325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9551  -17.0259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.9775  -17.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9328  -17.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8881  -17.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8881  -18.7192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9105  -17.0259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9105  -19.2837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9328  -18.7192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9775  -18.7192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9998  -19.2837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9998  -17.0259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0222  -18.7192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0222  -17.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9551  -12.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8658  -19.2837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0445  -19.2837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9775  -10.8169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9775  -11.9458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9551  -10.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9328  -10.8169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9328  -11.9458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8211  -19.2837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8211  -20.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8434  -18.7192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8434  -20.9770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8658  -20.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0445  -20.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0668  -20.9770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0892  -20.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0668  -18.7192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0892  -19.2837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9551   -9.1236    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.9328   -8.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9328   -7.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0195   -6.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3684   -5.6930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.4972   -5.6930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.8461   -6.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9458   -7.1155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1608   -4.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4879   -2.9531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3652   -2.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9471   -3.9844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7016   -3.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2835   -4.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6375   -8.5686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7111   -8.2197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7986   -7.8132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0333   -6.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1069   -6.3601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7988  -20.9770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.7988  -22.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7764  -22.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8077  -22.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5631  -23.0501    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.9987  -24.0278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.8944  -23.7931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0424  -21.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4578  -25.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4382  -19.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2035  -20.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5119  -18.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3508  -19.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1161  -20.7582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5806  -25.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0397  -26.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3762  -27.1218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7943  -25.9724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2534  -27.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1115  -20.9770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1115  -22.1060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1339  -22.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0159  -23.7931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9116  -24.0278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1026  -22.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3472  -23.0502    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8548  -24.5485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2245  -22.9322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4382  -23.7275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9790  -22.6962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5609  -23.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6426  -21.7829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7653  -21.9009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9285  -24.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7674  -24.9551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5327  -26.0593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6201  -25.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4590  -26.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  5  4  2  0  0  0  0
  5  6  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  9  8  2  0  0  0  0
 10  6  2  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 12 11  2  0  0  0  0
 14 13  1  0  0  0  0
  7 13  2  0  0  0  0
 15 14  2  0  0  0  0
 16  7  1  0  0  0  0
 17 15  1  0  0  0  0
 17 16  2  0  0  0  0
  3 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 21  2  0  0  0  0
 20 22  2  0  0  0  0
 24 23  1  0  0  0  0
 25 20  1  0  0  0  0
 25 24  2  0  0  0  0
 23 26  1  0  0  0  0
 30 29  1  0  0  0  0
 31 29  2  0  0  0  0
 32 30  2  0  0  0  0
 33 31  1  0  0  0  0
 34 32  1  0  0  0  0
 34 33  2  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 39 38  1  0  0  0  0
 40 38  2  0  0  0  0
 41 39  2  0  0  0  0
 37 40  1  0  0  0  0
 42 41  1  0  0  0  0
 42 37  2  0  0  0  0
 36 43  1  0  0  0  0
 44 43  2  0  0  0  0
 45 36  2  0  0  0  0
 46 44  1  0  0  0  0
 47 45  1  0  0  0  0
 47 46  2  0  0  0  0
 31 48  1  0  0  0  0
 39 49  1  0  0  0  0
 46 50  1  0  0  0  0
 52 51  1  0  0  0  0
 53 51  2  0  0  0  0
 48 52  2  0  0  0  0
 54 53  1  0  0  0  0
 55 48  1  0  0  0  0
 55 54  2  0  0  0  0
 57 56  1  0  0  0  0
 58 56  2  0  0  0  0
 59 57  2  0  0  0  0
 49 58  1  0  0  0  0
 60 59  1  0  0  0  0
 60 49  2  0  0  0  0
 62 61  1  0  0  0  0
 50 61  2  0  0  0  0
 63 62  2  0  0  0  0
 64 50  1  0  0  0  0
 65 63  1  0  0  0  0
 65 64  2  0  0  0  0
 53 66  1  0  0  0  0
 66 67  2  0  0  0  0
 67 68  1  0  0  0  0
 70 69  2  0  0  0  0
 68 69  1  0  0  0  0
 71 70  1  0  0  0  0
 72 68  2  0  0  0  0
 72 71  1  0  0  0  0
 69 73  1  0  0  0  0
 71 74  1  0  0  0  0
 76 75  1  0  0  0  0
 77 75  2  0  0  0  0
 78 76  2  0  0  0  0
 79 77  1  0  0  0  0
 74 78  1  0  0  0  0
 74 79  2  0  0  0  0
 81 80  1  0  0  0  0
 82 80  2  0  0  0  0
 73 81  2  0  0  0  0
 83 82  1  0  0  0  0
 84 73  1  0  0  0  0
 84 83  2  0  0  0  0
 57 85  1  0  0  0  0
 85 86  2  0  0  0  0
 86 87  1  0  0  0  0
 89 88  2  0  0  0  0
 87 88  1  0  0  0  0
 90 89  1  0  0  0  0
 91 87  2  0  0  0  0
 91 90  1  0  0  0  0
 88 92  1  0  0  0  0
 90 93  1  0  0  0  0
 95 94  1  0  0  0  0
 96 94  2  0  0  0  0
 92 95  2  0  0  0  0
 97 96  1  0  0  0  0
 98 92  1  0  0  0  0
 98 97  2  0  0  0  0
100 99  1  0  0  0  0
 93 99  2  0  0  0  0
101100  2  0  0  0  0
102 93  1  0  0  0  0
103101  1  0  0  0  0
103102  2  0  0  0  0
 63104  1  0  0  0  0
104105  2  0  0  0  0
105106  1  0  0  0  0
106107  1  0  0  0  0
108107  2  0  0  0  0
109106  2  0  0  0  0
110108  1  0  0  0  0
110109  1  0  0  0  0
107111  1  0  0  0  0
110112  1  0  0  0  0
114113  1  0  0  0  0
115113  2  0  0  0  0
116114  2  0  0  0  0
112115  1  0  0  0  0
117116  1  0  0  0  0
117112  2  0  0  0  0
119118  1  0  0  0  0
111118  2  0  0  0  0
120119  2  0  0  0  0
121111  1  0  0  0  0
122120  1  0  0  0  0
122121  2  0  0  0  0
A   27
Cu, KOH, 1,10-phenanthroline
A   28
Tris-(4-bromophenyl)amine
M  END
>  <MOL_ID>
molbank-2010-M677-s001

>  <DOI>
10.3390/M677

$$$$

File : molbank-2010-M677-s001-mod.mol

122137  0  0  0  0  0  0  0  0  5 V2000
   -0.1160    1.1630   -0.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1344   -0.1569   -0.1045 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0797    1.8320   -0.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4976   -0.3624    0.1258 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1045    0.8018    0.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5509    1.0306    0.4161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -1.1701   -0.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9705    2.0127    1.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3184    2.2210    1.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4970    0.2607   -0.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2526    1.4578    0.8451 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8422    0.4780   -0.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4478   -2.5023   -0.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3962   -3.4988   -0.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7202   -3.1712   -0.4713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1563   -0.8441   -0.4513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0991   -1.8455   -0.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2848    3.2864   -0.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4920    3.7757    0.0408 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6832    5.1311    0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7556    7.0905    0.9104 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5671    5.7243    0.9304 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0704    7.8735   -0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1970    7.2910   -0.9057 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9995    5.9260   -0.8961 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3340    9.7460   -0.0225 Br  0  0  0  0  0  0  0  0  0  0  0  0
   11.2526   14.7460    6.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2526   19.7460   11.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.3142   41.4278   21.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.9067   40.1191   21.4994 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.6191   42.1905   22.4824 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.7996   39.5590   22.7677 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.5109   41.6265   23.7535 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.1031   40.3175   23.8930 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.3860   38.2327   22.9115 N   0  0  0  0  0  0  0  0  0  0  0  0
   39.2927   37.2612   23.3415 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.0658   37.8779   22.6254 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7321   37.9621   23.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4465   37.1748   22.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0357   38.3106   23.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.4809   36.7464   21.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.7829   37.0974   21.5099 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.8518   35.9696   23.6078 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.7447   35.0092   24.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.6359   37.5856   23.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.0916   35.3336   24.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.5326   36.6284   23.9203 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.0580   43.5980   22.3297 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0454   36.7987   21.7534 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.0538   34.3027   24.6499 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.7699   45.6668   23.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.3627   44.3595   23.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.8786   46.2313   22.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.5791   45.4655   20.9138 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.1716   44.1586   21.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4609   35.6611   20.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4241   36.0951   21.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7615   36.0110   20.6371 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7104   36.8793   22.3059 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0119   37.2279   22.5870 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.4009   34.6291   24.8112 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.2953   33.6727   25.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.8538   32.3741   25.5044 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.6108   33.0080   24.9233 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.5041   32.0484   25.3424 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.2827   47.5301   21.9034 N   0  0  0  0  0  0  0  0  0  0  0  0
   42.1716   47.8428   21.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.6055   49.2377   20.8492 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.2062   50.3778   21.6820 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.8210   51.4371   21.2052 N   0  0  0  0  0  0  0  0  0  0  0  0
   43.6006   51.0594   20.1083 N   0  0  0  0  0  0  0  0  0  0  0  0
   43.4751   49.7355   19.8986 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.2837   50.3418   22.8417 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.3961   51.9254   19.3471 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.9674   53.6358   17.8434 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.2380   54.1277   18.9103 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.9176   52.2899   17.5300 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.4527   53.2765   19.6628 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.1343   51.4335   18.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.5345   49.3014   24.8716 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.3958   49.3295   23.7937 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.5613   50.2751   25.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.4488   51.2849   24.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.3045   51.3233   22.9876 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1314   35.7481   20.9044 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.3471   35.3272   21.8588 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9588   34.9546   21.5576 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3265   34.9146   20.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0821   34.5315   20.4133 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.8602   34.3176   21.7765 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.9909   34.5664   22.4634 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9696   35.2441   18.9400 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6477   33.9016   22.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8372   35.0686   17.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2437   34.7589   18.6482 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1705   35.8586   16.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9041   36.3385   16.8041 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3005   36.0355   18.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5457   33.6679   21.5293 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3517   33.2579   22.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2526   33.0804   23.4571 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5468   33.7165   23.7139 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3480   33.3127   24.2685 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.7415   31.4229   25.9254 N   0  0  0  0  0  0  0  0  0  0  0  0
   44.4332   30.6378   26.9213 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.3866   29.6163   27.3735 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.7506   29.4050   26.8758 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.2532   28.3932   27.5473 N   0  0  0  0  0  0  0  0  0  0  0  0
   45.1792   28.6676   28.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.2994   27.9277   28.4567 N   0  0  0  0  0  0  0  0  0  0  0  0
   47.4326   30.1852   25.8159 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.4832   26.8584   29.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.8674   25.1164   30.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.8462   24.7460   31.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.6893   26.1704   29.3621 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.6460   25.4327   31.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.4617   26.4876   30.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.3532   31.5771   25.8107 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.9902   32.2981   24.8214 C   0  0  0  0  0  0  0  0  0  0  0  0
   48.7063   31.6424   23.8360 C   0  0  0  0  0  0  0  0  0  0  0  0
   48.1609   29.5302   24.8238 C   0  0  0  0  0  0  0  0  0  0  0  0
   48.7883   30.2615   23.8358 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  5  4  2  0  0  0  0
  5  6  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  9  8  2  0  0  0  0
 10  6  2  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 12 11  2  0  0  0  0
 14 13  1  0  0  0  0
  7 13  2  0  0  0  0
 15 14  2  0  0  0  0
 16  7  1  0  0  0  0
 17 15  1  0  0  0  0
 17 16  2  0  0  0  0
  3 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 21  2  0  0  0  0
 20 22  2  0  0  0  0
 24 23  1  0  0  0  0
 25 20  1  0  0  0  0
 25 24  2  0  0  0  0
 23 26  1  0  0  0  0
 30 29  1  0  0  0  0
 31 29  2  0  0  0  0
 32 30  2  0  0  0  0
 33 31  1  0  0  0  0
 34 32  1  0  0  0  0
 34 33  2  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 39 38  1  0  0  0  0
 40 38  2  0  0  0  0
 41 39  2  0  0  0  0
 37 40  1  0  0  0  0
 42 41  1  0  0  0  0
 42 37  2  0  0  0  0
 36 43  1  0  0  0  0
 44 43  2  0  0  0  0
 45 36  2  0  0  0  0
 46 44  1  0  0  0  0
 47 45  1  0  0  0  0
 47 46  2  0  0  0  0
 31 48  1  0  0  0  0
 39 49  1  0  0  0  0
 46 50  1  0  0  0  0
 52 51  1  0  0  0  0
 53 51  2  0  0  0  0
 48 52  2  0  0  0  0
 54 53  1  0  0  0  0
 55 48  1  0  0  0  0
 55 54  2  0  0  0  0
 57 56  1  0  0  0  0
 58 56  2  0  0  0  0
 59 57  2  0  0  0  0
 49 58  1  0  0  0  0
 60 59  1  0  0  0  0
 60 49  2  0  0  0  0
 62 61  1  0  0  0  0
 50 61  2  0  0  0  0
 63 62  2  0  0  0  0
 64 50  1  0  0  0  0
 65 63  1  0  0  0  0
 65 64  2  0  0  0  0
 53 66  1  0  0  0  0
 66 67  2  0  0  0  0
 67 68  1  0  0  0  0
 70 69  2  0  0  0  0
 68 69  1  0  0  0  0
 71 70  1  0  0  0  0
 72 68  2  0  0  0  0
 72 71  1  0  0  0  0
 69 73  1  0  0  0  0
 71 74  1  0  0  0  0
 76 75  1  0  0  0  0
 77 75  2  0  0  0  0
 78 76  2  0  0  0  0
 79 77  1  0  0  0  0
 74 78  1  0  0  0  0
 74 79  2  0  0  0  0
 81 80  1  0  0  0  0
 82 80  2  0  0  0  0
 73 81  2  0  0  0  0
 83 82  1  0  0  0  0
 84 73  1  0  0  0  0
 84 83  2  0  0  0  0
 57 85  1  0  0  0  0
 85 86  2  0  0  0  0
 86 87  1  0  0  0  0
 89 88  2  0  0  0  0
 87 88  1  0  0  0  0
 90 89  1  0  0  0  0
 91 87  2  0  0  0  0
 91 90  1  0  0  0  0
 88 92  1  0  0  0  0
 90 93  1  0  0  0  0
 95 94  1  0  0  0  0
 96 94  2  0  0  0  0
 92 95  2  0  0  0  0
 97 96  1  0  0  0  0
 98 92  1  0  0  0  0
 98 97  2  0  0  0  0
100 99  1  0  0  0  0
 93 99  2  0  0  0  0
101100  2  0  0  0  0
102 93  1  0  0  0  0
103101  1  0  0  0  0
103102  2  0  0  0  0
 63104  1  0  0  0  0
104105  2  0  0  0  0
105106  1  0  0  0  0
106107  1  0  0  0  0
108107  2  0  0  0  0
109106  2  0  0  0  0
110108  1  0  0  0  0
110109  1  0  0  0  0
107111  1  0  0  0  0
110112  1  0  0  0  0
114113  1  0  0  0  0
115113  2  0  0  0  0
116114  2  0  0  0  0
112115  1  0  0  0  0
117116  1  0  0  0  0
117112  2  0  0  0  0
119118  1  0  0  0  0
111118  2  0  0  0  0
120119  2  0  0  0  0
121111  1  0  0  0  0
122120  1  0  0  0  0
122121  2  0  0  0  0
A   27
Cu, KOH, 1,10-phenanthroline
A   28
Tris-(4-bromophenyl)amine
M  END
>  <MOL_ID>
molbank-2010-M677-s001-mod

>  <DOI>
10.3390/M677

$$$$

File : molbank-2010-M676-s001.mol

 22 23  0  0  0  0  0  0  0  0999 V2000
    0.8361   -0.1575    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6611   -0.1575    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9160    0.6274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2486    1.1121    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5811    0.6274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6648    1.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8318    1.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3525   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1440   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9690   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7711   -1.5554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3804   -1.5348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2025   -1.5348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9461   -1.5554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4725   -0.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8832   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7054   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1179    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9429    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3554   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9429   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1179   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  4  6  1  6  0  0  0
  4  7  1  1  0  0  0
  1  8  1  1  0  0  0
  2  9  1  6  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2010-M676-s001

>  <DOI>
10.3390/M676

$$$$

File : molbank-2010-M676-s001-mod.mol

 22 23  0  0  0  0  0  0  0  0999 V2000
    0.2764    1.2810    0.0593 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1310   -0.2552   -0.0777 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1835   -0.5672   -1.0218 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2525    0.3356   -0.6921 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7010    1.4834   -0.0335 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9695    0.7721   -1.9713 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2466   -0.3626    0.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2499    1.7550    1.4155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2201   -0.6217   -0.6355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0712   -1.2946    0.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5922   -0.2141   -2.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3561   -1.7975   -0.5074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5881   -3.1425   -0.0839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7810   -0.9284   -2.9726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2116    3.1825    1.4687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6847    3.7311    2.7005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5999    5.2347    2.6462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6707    5.9708    2.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5929    7.3500    2.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4445    7.9933    2.5469 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6260    7.2573    3.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5465    5.8782    3.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2010-M676-s001-mod

>  <DOI>
10.3390/M676

$$$$

File : molbank-2010-M675-s001.mol

 36 37  0  0  0  0  0  0  0  0  1 V2000
   26.8167  -15.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8117  -13.9771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.1467  -15.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8117  -16.2807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.1166  -17.4325    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   32.8017  -18.5843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.7967  -17.4325    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.1317  -16.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8017  -16.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1367  -17.4325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1367  -15.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8067  -17.4325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8067  -15.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1417  -16.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.1216  -16.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.7866  -17.4325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.7916  -16.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.1216  -18.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1266  -17.4325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.7916  -18.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1517  -13.9771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8217  -13.9771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1567  -12.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8268  -12.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1618  -11.6735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8318  -11.6735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1668  -10.5217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8368  -10.5217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1718   -9.3699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8418   -9.3699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1768   -8.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8468   -8.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1818   -7.0663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8519   -7.0663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1869   -5.9145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8569   -5.9145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  2  3  2  0  0  0  0
  1  3  1  0  0  0  0
 10  9  1  0  0  0  0
 11  9  2  0  0  0  0
 12 10  2  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 14 13  2  0  0  0  0
  8  9  1  0  0  0  0
  7  8  2  0  0  0  0
  6 10  1  0  0  0  0
 16 15  1  0  0  0  0
 17 15  2  0  0  0  0
 18 16  2  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 20 19  2  0  0  0  0
  7 19  1  0  0  0  0
  5 16  1  0  0  0  0
  4 14  1  0  0  0  0
 21  1  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2010-M675-s001

>  <DOI>
10.3390/M675

$$$$

File : molbank-2010-M675-s001-mod.mol

 36 37  0  0  0  0  0  0  0  0  1 V2000
   -0.0258    1.5062   -0.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0539   -0.5872   -0.0940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0011   -0.0006   -0.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1516   -0.6913    0.0093 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0005  -12.9738    0.0091 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1514   -4.9207    1.9284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3985   -6.9810    0.5395 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7949   -6.2614   -0.4737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8922   -4.8015   -0.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5592   -4.1770    0.8690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3121   -4.0260   -1.4308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6485   -2.8008    0.9799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3963   -2.6579   -1.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0655   -2.0418   -0.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8999  -10.3862    0.7805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1248  -11.0943    0.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8149   -9.0152    0.9048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2405  -10.4323   -0.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3078   -8.3413    0.4190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3379   -9.0617   -0.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4065    2.0401   -0.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3814    3.5699   -0.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8137    4.1038   -0.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7886    5.6336   -0.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2210    6.1675   -0.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1959    7.6973   -0.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6282    8.2312   -0.2711 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6031    9.7609   -0.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0354   10.2949   -0.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0103   11.8246   -0.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4427   12.3585   -0.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4176   13.8883   -0.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8499   14.4222   -0.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8248   15.9520   -0.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2571   16.4859   -0.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2320   18.0157   -0.4924 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  2  3  2  0  0  0  0
  1  3  1  0  0  0  0
 10  9  1  0  0  0  0
 11  9  2  0  0  0  0
 12 10  2  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 14 13  2  0  0  0  0
  8  9  1  0  0  0  0
  7  8  2  0  0  0  0
  6 10  1  0  0  0  0
 16 15  1  0  0  0  0
 17 15  2  0  0  0  0
 18 16  2  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 20 19  2  0  0  0  0
  7 19  1  0  0  0  0
  5 16  1  0  0  0  0
  4 14  1  0  0  0  0
 21  1  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2010-M675-s001-mod

>  <DOI>
10.3390/M675

$$$$

File : molbank-2010-M674-s001.mol

 36 37  0  0  0  0  0  0  0  0  1 V2000
   26.8167  -15.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8117  -13.9771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.1467  -15.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8117  -16.2807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.1166  -17.4325    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   32.8017  -18.5843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.7967  -17.4325    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.1317  -16.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8017  -16.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1367  -17.4325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1367  -15.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8067  -17.4325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8067  -15.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1417  -16.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.1216  -16.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.7866  -17.4325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.7916  -16.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.1216  -18.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1266  -17.4325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.7916  -18.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1517  -13.9771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8217  -13.9771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1567  -12.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8268  -12.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1618  -11.6735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8318  -11.6735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1668  -10.5217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8368  -10.5217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1718   -9.3699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8418   -9.3699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1768   -8.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8468   -8.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1818   -7.0663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8519   -7.0663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1869   -5.9145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8569   -5.9145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  2  3  2  0  0  0  0
  1  3  1  0  0  0  0
 10  9  1  0  0  0  0
 11  9  2  0  0  0  0
 12 10  2  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 14 13  2  0  0  0  0
  8  9  1  0  0  0  0
  7  8  2  0  0  0  0
  6 10  1  0  0  0  0
 16 15  1  0  0  0  0
 17 15  2  0  0  0  0
 18 16  2  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 20 19  2  0  0  0  0
  7 19  1  0  0  0  0
  5 16  1  0  0  0  0
  4 14  1  0  0  0  0
 21  1  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2010-M674-s001

>  <DOI>
10.3390/M674

$$$$

File : molbank-2010-M674-s001-mod.mol

 36 37  0  0  0  0  0  0  0  0  1 V2000
   -0.0258    1.5062   -0.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0539   -0.5872   -0.0940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0011   -0.0006   -0.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1516   -0.6913    0.0093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0092  -12.8198    0.0223 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1519   -4.9207    1.9286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -6.9810    0.5395 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7949   -6.2614   -0.4738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8922   -4.8015   -0.3443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5592   -4.1770    0.8690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3116   -4.0260   -1.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6485   -2.8008    0.9799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3958   -2.6578   -1.3066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0655   -2.0418   -0.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9003  -10.3860    0.7805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1242  -11.0944    0.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8152   -9.0151    0.9047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2404  -10.4323   -0.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3076   -8.3413    0.4189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3377   -9.0617   -0.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4065    2.0401   -0.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3814    3.5699   -0.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8137    4.1038   -0.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7886    5.6336   -0.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2210    6.1675   -0.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1959    7.6973   -0.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6282    8.2312   -0.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6031    9.7609   -0.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0354   10.2948   -0.3283 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0103   11.8246   -0.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4427   12.3585   -0.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4176   13.8883   -0.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8499   14.4222   -0.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8248   15.9520   -0.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2572   16.4859   -0.5001 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2321   18.0157   -0.4923 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  2  3  2  0  0  0  0
  1  3  1  0  0  0  0
 10  9  1  0  0  0  0
 11  9  2  0  0  0  0
 12 10  2  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 14 13  2  0  0  0  0
  8  9  1  0  0  0  0
  7  8  2  0  0  0  0
  6 10  1  0  0  0  0
 16 15  1  0  0  0  0
 17 15  2  0  0  0  0
 18 16  2  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 20 19  2  0  0  0  0
  7 19  1  0  0  0  0
  5 16  1  0  0  0  0
  4 14  1  0  0  0  0
 21  1  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2010-M674-s001-mod

>  <DOI>
10.3390/M674

$$$$

File : molbank-2010-M673-s001.mol

 36 37  0  0  0  0  0  0  0  0  1 V2000
   26.8167  -15.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8117  -13.9771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.1467  -15.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8117  -16.2807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.1166  -17.4325    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   32.8017  -18.5843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.7967  -17.4325    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.1317  -16.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8017  -16.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1367  -17.4325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1367  -15.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8067  -17.4325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8067  -15.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1417  -16.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.1216  -16.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.7866  -17.4325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.7916  -16.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.1216  -18.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1266  -17.4325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.7916  -18.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1517  -13.9771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8217  -13.9771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1567  -12.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8268  -12.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1618  -11.6735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8318  -11.6735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1668  -10.5217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8368  -10.5217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1718   -9.3699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8418   -9.3699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1768   -8.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8468   -8.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1818   -7.0663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8519   -7.0663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1869   -5.9145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8569   -5.9145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  2  3  2  0  0  0  0
  1  3  1  0  0  0  0
 10  9  1  0  0  0  0
 11  9  2  0  0  0  0
 12 10  2  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 14 13  2  0  0  0  0
  8  9  1  0  0  0  0
  7  8  2  0  0  0  0
  6 10  1  0  0  0  0
 16 15  1  0  0  0  0
 17 15  2  0  0  0  0
 18 16  2  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 20 19  2  0  0  0  0
  7 19  1  0  0  0  0
  5 16  1  0  0  0  0
  4 14  1  0  0  0  0
 21  1  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2010-M673-s001

>  <DOI>
10.3390/M673

$$$$

File : molbank-2010-M673-s001-mod.mol

 36 37  0  0  0  0  0  0  0  0  1 V2000
   -0.0258    1.5062   -0.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0539   -0.5872   -0.0940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0011   -0.0006   -0.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1516   -0.6913    0.0093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0380  -12.4381    0.0580 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1523   -4.9208    1.9287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3997   -6.9812    0.5399 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7957   -6.2616   -0.4734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8926   -4.8016   -0.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5596   -4.1771    0.8691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3120   -4.0261   -1.4308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6484   -2.8008    0.9799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3963   -2.6579   -1.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0655   -2.0419   -0.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8985  -10.3863    0.7818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1270  -11.0952    0.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8133   -9.0155    0.9056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2434  -10.4320   -0.3078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3094   -8.3416    0.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3397   -9.0614   -0.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4065    2.0401   -0.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3814    3.5699   -0.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8137    4.1038   -0.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7886    5.6336   -0.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2210    6.1675   -0.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1959    7.6973   -0.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6282    8.2312   -0.2711 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6031    9.7609   -0.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0354   10.2949   -0.3283 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0103   11.8246   -0.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4427   12.3585   -0.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4176   13.8883   -0.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8499   14.4222   -0.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8248   15.9520   -0.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2572   16.4859   -0.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2320   18.0157   -0.4923 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  2  3  2  0  0  0  0
  1  3  1  0  0  0  0
 10  9  1  0  0  0  0
 11  9  2  0  0  0  0
 12 10  2  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 14 13  2  0  0  0  0
  8  9  1  0  0  0  0
  7  8  2  0  0  0  0
  6 10  1  0  0  0  0
 16 15  1  0  0  0  0
 17 15  2  0  0  0  0
 18 16  2  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 20 19  2  0  0  0  0
  7 19  1  0  0  0  0
  5 16  1  0  0  0  0
  4 14  1  0  0  0  0
 21  1  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2010-M673-s001-mod

>  <DOI>
10.3390/M673

$$$$

File : molbank-2010-M672-s001.mol

 26 28  0  0  0  0  0  0  0  0999 V2000
    2.3834   -5.5511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1766   -5.7778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9226   -6.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2061   -6.6023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4312   -6.8852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8262   -5.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5914   -5.5778    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7107   -4.4525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0982   -6.2650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6604   -5.5657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2411   -5.0693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1142   -4.2541    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8502   -3.8815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4320   -4.4664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0557   -5.2005    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9814   -3.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3417   -2.5461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7525   -2.7734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4729   -1.7316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8837   -1.9589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2439   -1.4380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1008   -4.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8898   -7.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7116   -6.9937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1128   -7.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4995   -7.7519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  7  6  1  0  0  0  0
  8  6  2  0  0  0  0
  9  3  1  0  0  0  0
 10  9  2  0  0  0  0
 11  7  1  0  0  0  0
 13 12  1  0  0  0  0
 11 12  2  0  0  0  0
 14 13  2  0  0  0  0
 15 11  1  0  0  0  0
 15 14  1  0  0  0  0
 17 16  1  0  0  0  0
 18 16  2  0  0  0  0
 19 17  2  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 21 20  2  0  0  0  0
 13 16  1  0  0  0  0
  1 22  1  0  0  0  0
  4 23  1  0  0  0  0
  9 24  1  0  0  0  0
  2  1  1  0  0  0  0
 24 25  1  0  0  0  0
  3  1  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2010-M672-s001

>  <DOI>
10.3390/M672

$$$$

File : molbank-2010-M672-s001-mod.mol

 26 28  0  0  0  0  0  0  0  0999 V2000
   -0.0184    1.5028    0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1057    2.3584    0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1261    2.2993    0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6285    3.6560    0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7132    3.6143    0.0238 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5202    1.9456   -0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1563    1.7621   -1.1848 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1137    1.7706    1.0362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5173    1.8358    0.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7613    0.6446    0.0198 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4892    1.3731   -1.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1988    1.1679   -2.2646 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4600    0.8001   -2.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8511    0.6841   -0.8047 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4818    1.0890    0.2278 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3763    0.5343   -3.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9227    0.6685   -4.5331 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6959    0.1548   -2.9820 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7813    0.4254   -5.5858 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5456   -0.0857   -4.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0898    0.0487   -5.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4715    4.9052    0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5262    2.7308    0.0370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8778    2.2004    0.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8795    3.3569    0.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  7  6  1  0  0  0  0
  8  6  2  0  0  0  0
  9  3  1  0  0  0  0
 10  9  2  0  0  0  0
 11  7  1  0  0  0  0
 13 12  1  0  0  0  0
 11 12  2  0  0  0  0
 14 13  2  0  0  0  0
 15 11  1  0  0  0  0
 15 14  1  0  0  0  0
 17 16  1  0  0  0  0
 18 16  2  0  0  0  0
 19 17  2  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 21 20  2  0  0  0  0
 13 16  1  0  0  0  0
  1 22  1  0  0  0  0
  4 23  1  0  0  0  0
  9 24  1  0  0  0  0
  2  1  1  0  0  0  0
 24 25  1  0  0  0  0
  3  1  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2010-M672-s001-mod

>  <DOI>
10.3390/M672

$$$$

File : molbank-2010-M671-s001.mol

 83 92  0  0  1  0  0  0  0  0999 V2000
   11.9095   -7.5581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5061   -8.5954    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6034   -7.5581    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7542   -7.8898    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.8948   -7.9829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3938   -8.4136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5938  -10.0392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9648   -8.8239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0690   -7.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3063   -8.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3566   -8.2666    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1970   -8.5954    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.0690   -6.6036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5198   -7.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3448   -7.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5583   -6.8038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0690   -5.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4857   -5.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992   -4.3984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1158   -3.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3189   -4.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1054   -4.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6888   -5.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4823   -7.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6854   -7.0549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6854   -6.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9710   -5.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2565   -6.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2565   -7.0549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9710   -7.4674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1803   -9.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3834   -9.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8001   -8.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0032   -9.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7896   -9.8510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3730  -10.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1699  -10.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5523   -9.5384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7554   -9.7519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9585   -9.5384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3751  -10.1218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5887  -10.9186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3855  -11.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9689  -10.5488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4396  -12.5470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5938  -11.7004    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.6663  -11.9474    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.4689  -11.9474    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   16.2401  -11.3530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6463  -11.1001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0571  -11.3391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2505  -12.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7892  -11.7004    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.8235  -11.1001    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.4649  -12.9901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6794  -13.7867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3944  -14.1983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3944  -15.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1104  -15.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8243  -15.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8243  -14.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1084  -13.7850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8242  -11.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6492  -11.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8637  -12.7313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6609  -12.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2435  -12.3597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0290  -11.5631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2319  -11.3506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6463  -10.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3593   -9.8285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0742  -10.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7882   -9.8267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7882   -9.0017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0722   -8.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3593   -9.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2697  -10.5419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9836  -10.1285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8086  -10.1285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2202   -9.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8069   -8.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9819   -8.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5702   -9.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2 11  1  1  0  0  0
  3 12  1  1  0  0  0
  3  4  1  0  0  0  0
  1  4  1  0  0  0  0
  3  5  1  0  0  0  0
  6 12  1  0  0  0  0
  2  7  1  0  0  0  0
  8 11  1  0  0  0  0
  4  9  1  0  0  0  0
  2 10  1  0  0  0  0
 11 12  1  1  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
  5 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
  6 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 32  1  0  0  0  0
  8 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 39  1  0  0  0  0
 45 46  1  0  0  0  0
 46 53  1  1  0  0  0
 47 54  1  1  0  0  0
 47 48  1  0  0  0  0
 45 48  1  0  0  0  0
 47 49  1  0  0  0  0
 50 54  1  0  0  0  0
 51 53  1  0  0  0  0
 48 52  1  0  0  0  0
 53 54  1  1  0  0  0
 52 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 58 59  1  0  0  0  0
 59 60  2  0  0  0  0
 60 61  1  0  0  0  0
 61 62  2  0  0  0  0
 62 57  1  0  0  0  0
 49 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  2  0  0  0  0
 65 66  1  0  0  0  0
 66 67  2  0  0  0  0
 67 68  1  0  0  0  0
 68 69  2  0  0  0  0
 69 64  1  0  0  0  0
 50 70  1  0  0  0  0
 70 71  1  0  0  0  0
 71 72  2  0  0  0  0
 72 73  1  0  0  0  0
 73 74  2  0  0  0  0
 74 75  1  0  0  0  0
 75 76  2  0  0  0  0
 76 71  1  0  0  0  0
 51 77  1  0  0  0  0
 77 78  1  0  0  0  0
 78 79  2  0  0  0  0
 79 80  1  0  0  0  0
 80 81  2  0  0  0  0
 81 82  1  0  0  0  0
 82 83  2  0  0  0  0
 83 78  1  0  0  0  0
 46  7  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2010-M671-s001

>  <DOI>
10.3390/M671

$$$$

File : molbank-2010-M671-s001-mod.mol

 83 92  0  0  1  0  0  0  0  0999 V2000
   -0.8371    1.7271    1.1675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4037    0.4691    0.6463 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6339    3.0034   -0.2635 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1745    2.7364    1.1723 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.6859    3.9705   -0.2563 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2831    1.2370   -0.1495 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6979   -0.0127    1.4186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0822    1.0760   -1.5941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3920    4.0238    1.7745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5549   -0.5362    0.7165 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0325    0.6450   -0.8106 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1438    1.6969   -0.8794 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.7028    3.8086    3.1526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7314    0.0875    1.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9454   -0.8389    1.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1124   -0.2305    2.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2415    4.9557    3.8129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5306    4.6169    5.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5576    4.8063    6.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8228    4.4955    7.5366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0611    3.9957    7.8938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0345    3.8071    6.9305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7707    4.1220    5.6106 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6773    4.8470   -1.3848 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8897    5.7408   -1.3359 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0658    5.3443   -1.9445 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1779    6.1641   -1.8996 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1137    7.3807   -1.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9374    7.7777   -0.6385 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8240    6.9597   -0.6871 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5037    1.8891   -0.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6092    1.4175    0.4032 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4497    0.3977   -0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4638   -0.0349    0.8318 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6375    0.5526    2.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7975    1.5731    2.4759 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7862    2.0086    1.6402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0364    0.6460   -2.9561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2537    1.1543   -3.6846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2190    2.3848   -4.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3357    2.8511   -4.9819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4868    2.0868   -5.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5212    0.8560   -4.3931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4031    0.3877   -3.7286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4937   -0.9031    3.2168 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4920    0.0569    2.8310 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1328   -2.6465    3.6105 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1562   -2.2515    2.8852 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.5039   -3.9746    3.2356 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5036   -1.7777    1.8163 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6152   -0.1240    4.9649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2908   -3.1825    3.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8071   -0.2454    3.5541 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2488   -1.6732    3.2186 C   0  0  3  0  0  0  0  0  0  0  0  0
   -1.3926   -3.1794    4.7429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3615   -4.0945    5.2585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2989   -4.0969    6.7642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1549   -3.2923    7.4928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0975   -3.2945    8.8739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1844   -4.1015    9.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3291   -4.9068    8.7979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3894   -4.9079    7.4169 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1299   -4.9731    4.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4679   -6.3371    3.6428 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7086   -6.8932    3.8929 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0186   -8.1443    3.3937 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0879   -8.8397    2.6447 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469   -8.2841    2.3952 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5353   -7.0347    2.8982 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5974   -2.6361    1.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6592   -2.8197   -0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7021   -2.2694   -0.7292 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587   -2.4378   -2.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7728   -3.1570   -2.7495 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7305   -3.7081   -2.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6761   -3.5433   -0.6565 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8627    1.1879    5.4745 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6312    1.2004    6.9635 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6732    0.9193    7.8274 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4608    0.9308    9.1932 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2067    1.2237    9.6953 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1649    1.5057    8.8315 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3783    1.4985    7.4658 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3  4  1  0  0  0  0
  1  4  1  0  0  0  0
  3  5  1  0  0  0  0
  6 12  1  0  0  0  0
  2  7  1  0  0  0  0
  8 11  1  0  0  0  0
  4  9  1  0  0  0  0
  2 10  1  0  0  0  0
 11 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
  5 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
  6 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 32  1  0  0  0  0
  8 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 39  1  0  0  0  0
 45 46  1  0  0  0  0
 46 53  1  0  0  0  0
 47 54  1  0  0  0  0
 47 48  1  0  0  0  0
 45 48  1  0  0  0  0
 47 49  1  0  0  0  0
 50 54  1  0  0  0  0
 51 53  1  0  0  0  0
 48 52  1  0  0  0  0
 53 54  1  0  0  0  0
 52 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 58 59  1  0  0  0  0
 59 60  2  0  0  0  0
 60 61  1  0  0  0  0
 61 62  2  0  0  0  0
 62 57  1  0  0  0  0
 49 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  2  0  0  0  0
 65 66  1  0  0  0  0
 66 67  2  0  0  0  0
 67 68  1  0  0  0  0
 68 69  2  0  0  0  0
 69 64  1  0  0  0  0
 50 70  1  0  0  0  0
 70 71  1  0  0  0  0
 71 72  2  0  0  0  0
 72 73  1  0  0  0  0
 73 74  2  0  0  0  0
 74 75  1  0  0  0  0
 75 76  2  0  0  0  0
 76 71  1  0  0  0  0
 51 77  1  0  0  0  0
 77 78  1  0  0  0  0
 78 79  2  0  0  0  0
 79 80  1  0  0  0  0
 80 81  2  0  0  0  0
 81 82  1  0  0  0  0
 82 83  2  0  0  0  0
 83 78  1  0  0  0  0
 46  7  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2010-M671-s001-mod

>  <DOI>
10.3390/M671

$$$$

File : molbank-2010-M670-s001.mol

 19 21  0  0  0  0  0  0  0  0999 V2000
    5.1569   -1.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1516   -2.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8607   -3.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5756   -2.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5770   -1.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8672   -1.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3152    0.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3099   -0.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0190   -0.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7340   -0.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7353    0.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0255    1.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8944    0.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8891   -0.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5982   -0.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6047    1.0238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1708   -0.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4458   -0.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4417   -1.4542    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  2  0  0  0  0
  2  3  1  0  0  0  0
 10 11  1  0  0  0  0
  5  6  2  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  6  1  1  0  0  0  0
  1  2  2  0  0  0  0
 13 14  1  0  0  0  0
  3  4  2  0  0  0  0
 14 15  2  0  0  0  0
 15  8  1  0  0  0  0
  7  8  2  0  0  0  0
  7 16  1  0  0  0  0
 16 13  2  0  0  0  0
 14 17  1  0  0  0  0
  8  9  1  0  0  0  0
 10 18  1  0  0  0  0
  4  5  1  0  0  0  0
 18 19  1  0  0  0  0
 19  1  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2010-M670-s001

>  <DOI>
10.3390/M670

$$$$

File : molbank-2010-M670-s001-mod.mol

 19 21  0  0  0  0  0  0  0  0999 V2000
   -0.0168    1.3855    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1792    2.0934    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3814    1.4143   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3962    0.0313   -0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2080   -0.6764   -0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5172    6.4913    0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9336    6.0763    1.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7933    5.2552    1.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2665    4.8697    0.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8406    5.2777   -1.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9445    6.0736   -1.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1811    7.7022    1.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6097    7.2905    2.4774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5059    6.4947    2.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6541    7.3172    0.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2206    7.7372    3.7806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0440    3.9888    0.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5532    2.2478    0.0363 S   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  2  0  0  0  0
  2  3  1  0  0  0  0
 10 11  1  0  0  0  0
  5  6  2  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  6  1  1  0  0  0  0
  1  2  2  0  0  0  0
 13 14  1  0  0  0  0
  3  4  2  0  0  0  0
 14 15  2  0  0  0  0
 15  8  1  0  0  0  0
  7  8  2  0  0  0  0
  7 16  1  0  0  0  0
 16 13  2  0  0  0  0
 14 17  1  0  0  0  0
  8  9  1  0  0  0  0
 10 18  1  0  0  0  0
  4  5  1  0  0  0  0
 18 19  1  0  0  0  0
 19  1  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2010-M670-s001-mod

>  <DOI>
10.3390/M670

$$$$

File : molbank-2010-M669-s001.mol

 29 32  0  0  0  0  0  0  0  0999 V2000
   -0.7666    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7666    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0521    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6624    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6624    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0521    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3790   -0.0018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0913    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0913    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3768    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3768    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3790   -0.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7921   -1.5414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9679   -1.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4810    1.6500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4810    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4810   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1955   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1955   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4810   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7666   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7666   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9100   -2.4750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0521   -0.8250    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0521   -0.8852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1566   -0.8852    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8058    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8058    1.7705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9100    1.5898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  5  1  0
 10 11  2  0
 12 13  1  0
 12 14  1  0
 14 13  1  0
  1 15  1  0
  2 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 19 23  1  0
  7 12  1  0
 24 26  1  0
 24 25  2  0
  3 24  1  0
 27 28  2  0
 27 29  1  0
  9 27  1  0
M  CHG  2  24   1  26  -1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  24  25  26
M  SBL   1  1  29
M  SMT   1 NO2
M  SBV   1 29   -6.9180    7.1508
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  3  27  28  29
M  SBL   2  1  32
M  SMT   2 CO2H
M  SBV   2 32   -6.2035    8.3883
M  END
>  <MOL_ID>
molbank-2010-M669-s001

>  <DOI>
10.3390/M669

$$$$

File : molbank-2010-M669-s001-mod.mol

 29 32  0  0  0  0  0  0  0  0999 V2000
    0.5248    0.0658   -1.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5385   -0.8179    0.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5162   -0.7190    1.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4918    0.2660    0.9403 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4695    1.1506   -0.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4775    1.0391   -1.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4710    0.3773    1.9051 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4323    1.3090    1.8583 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5129    2.2309    0.8348 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5096    2.1891   -0.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5383    2.9818   -1.1676 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4591   -0.5627    3.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5885   -1.5924    3.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5597   -0.4190    4.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4318   -0.0463   -1.9708 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4387   -1.8059    0.1568 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6220   -1.5515    0.8547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6260   -2.5102    0.8950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7953   -2.2552    1.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9652   -1.0463    2.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9667   -0.0902    2.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7943   -0.3409    1.5149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0516   -3.4521    1.6378 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5210   -1.6596    2.1792 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.7672   -1.4799    3.1189 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2788   -2.6131    2.1800 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.5825    3.2383    0.8199 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4056    3.2642    1.7142 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6510    4.1338   -0.1854 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  5  1  0
 10 11  2  0
 12 13  1  0
 12 14  1  0
 14 13  1  0
  1 15  1  0
  2 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 19 23  1  0
  7 12  1  0
 24 26  1  0
 24 25  2  0
  3 24  1  0
 27 28  2  0
 27 29  1  0
  9 27  1  0
M  CHG  2  24   1  26  -1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  24  25  26
M  SBL   1  1  29
M  SMT   1 NO2
M  SBV   1 29   -6.9180    7.1508
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  3  27  28  29
M  SBL   2  1  32
M  SMT   2 CO2H
M  SBV   2 32   -6.2035    8.3883
M  END
>  <MOL_ID>
molbank-2010-M669-s001-mod

>  <DOI>
10.3390/M669

$$$$

File : molbank-2010-M668-s001.mol

 32 37  0  0  0  0  0  0  0  0999 V2000
    0.7859    3.3089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0836    2.8760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1073    2.0513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8334    1.6596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5357    2.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5119    2.9172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8571    0.8349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2039    0.3310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4814   -0.4460    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3060   -0.4222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5382    0.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8100   -1.0754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4962   -1.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0002   -2.4916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8178   -2.3818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1316   -1.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6276   -0.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4466   -2.9159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1489   -2.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9542   -1.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0159   -1.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8088   -1.1508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0410   -1.9425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3599   -2.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2933   -1.9040    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8180   -2.2199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4467   -1.6858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2237   -1.9632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3719   -2.7748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7432   -3.3089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9662   -3.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1489   -3.0522    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  6  1  1  0  0  0
  4  7  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 11  7  1  0  0  0
 10 12  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 17 12  1  0  0  0
 15 18  1  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 20 16  1  0  0  0
  9 21  1  0  0  0
 21 22  2  0  0  0
 22 23  1  0  0  0
 23 24  2  0  0  0
 24 25  1  0  0  0
 25 21  1  0  0  0
 23 26  1  0  0  0
 26 27  2  0  0  0
 27 28  1  0  0  0
 28 29  2  0  0  0
 29 30  1  0  0  0
 30 31  2  0  0  0
 31 26  1  0  0  0
 29 32  1  0  0  0
M  END
>  <MOL_ID>
molbank-2010-M668-s001

>  <DOI>
10.3390/M668

$$$$

File : molbank-2010-M668-s001-mod.mol

 32 37  0  0  0  0  0  0  0  0999 V2000
   -0.0167    1.3798    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1522   -0.6521   -0.0120 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2974    0.0290   -0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2721    1.4278   -0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1163    2.0628    0.0025 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5843   -0.6876   -0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7469   -0.1296   -0.0419 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8100   -1.0303   -0.0555 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2731   -2.4004   -0.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7461   -2.1910   -0.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6960   -3.1339   -1.3039 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7398   -2.4682   -2.5144 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1267   -3.1371   -3.6611 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4716   -4.4771   -3.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4280   -5.1479   -2.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0449   -4.4701   -1.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8794   -5.3525   -4.5637 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763   -6.4547   -3.8551 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8084   -6.4434   -2.5796 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1529   -0.6913   -0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6210    0.5191   -0.0644 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9396    0.6538   -0.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6369   -0.4964   -0.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4915   -1.8355   -0.0762 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6008    1.9815   -0.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8332    3.1449   -0.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4531    4.3777   -0.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8350    4.4602   -0.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6020    3.3077   -0.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9918    2.0700   -0.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6088    6.0142   -0.0766 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  6  1  1  0  0  0
  4  7  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 11  7  1  0  0  0
 10 12  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 17 12  1  0  0  0
 15 18  1  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 20 16  1  0  0  0
  9 21  1  0  0  0
 21 22  2  0  0  0
 22 23  1  0  0  0
 23 24  2  0  0  0
 24 25  1  0  0  0
 25 21  1  0  0  0
 23 26  1  0  0  0
 26 27  2  0  0  0
 27 28  1  0  0  0
 28 29  2  0  0  0
 29 30  1  0  0  0
 30 31  2  0  0  0
 31 26  1  0  0  0
 29 32  1  0  0  0
M  END
>  <MOL_ID>
molbank-2010-M668-s001-mod

>  <DOI>
10.3390/M668

$$$$

File : molbank-2010-M667-s001.mol

 34 36  0  0  0  0  0  0  0  0999 V2000
    1.6487   -0.4513    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    2.0716   -1.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8982   -1.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3026   -0.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8774    0.2846    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    2.0516    0.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1359   -0.4059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6687   -1.8787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6280    0.9929    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1530   -1.8394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3292   -1.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8172   -0.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4165   -1.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2782    1.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8563    1.7109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3318   -3.1947    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    7.9071   -2.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0833   -2.4955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6846   -3.2198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1076   -3.9299    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    7.9331   -3.9177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8500   -3.2339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3080   -1.7635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3710   -4.6323    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6523   -1.7870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1670   -3.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5950   -3.8856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7054   -4.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8804   -4.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8127   -1.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3731   -1.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5507   -1.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5842   -2.5450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4150   -2.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  6  9  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 10 11  1  0  0  0  0
 19 22  2  0  0  0  0
 11  3  2  0  0  0  0
 17 23  2  0  0  0  0
  4  5  1  0  0  0  0
 21 24  2  0  0  0  0
  1 12  1  0  0  0  0
 30 25  1  0  0  0  0
 25 18  2  0  0  0  0
  5  6  1  0  0  0  0
 16 26  1  0  0  0  0
 12 13  1  0  0  0  0
 26 27  1  0  0  0  0
 20 28  1  0  0  0  0
  5 14  1  0  0  0  0
 28 29  1  0  0  0  0
  4  7  2  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 31 32  2  0  0  0  0
 32 10  1  0  0  0  0
  1  2  1  0  0  0  0
 10 33  2  0  0  0  0
  2  8  2  0  0  0  0
 33 34  1  0  0  0  0
 34 30  2  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2010-M667-s001

>  <DOI>
10.3390/M667

$$$$

File : molbank-2010-M667-s001-mod.mol

 34 36  0  0  0  0  0  0  0  0999 V2000
   -0.0985    1.1106    1.5390 N   0  0  3  0  0  0  0  0  0  0  0  0
   -1.1331    1.7490    0.9541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4549    1.0855    0.9598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5381   -0.2389    1.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4147   -0.7516    2.1563 N   0  0  3  0  0  0  0  0  0  0  0  0
   -0.2495   -0.0911    2.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5895   -0.8482    1.6596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9832    2.8395    0.4371 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1237   -0.8261    2.8233 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7900    0.8993    0.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5586    1.6744    0.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2228    1.7433    1.5417 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9911    1.3250    0.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4698   -2.0618    2.8094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1740   -3.1565    1.7822 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4380   -2.0912    1.5253 N   0  0  3  0  0  0  0  0  0  0  0  0
  -10.5973   -2.0276    0.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2577   -1.4375    0.6839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9434   -0.9591    2.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8886   -1.0902    3.0013 N   0  0  3  0  0  0  0  0  0  0  0  0
  -11.0830   -1.6364    2.7348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8631   -0.4620    2.3024 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9313   -2.4441   -0.6205 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2207   -1.7536    4.0086 S   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3442   -1.3383   -0.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7730   -2.6656    1.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7520   -1.5613    0.9372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6026   -0.6244    4.3605 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0235    0.8402    4.4968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1129   -0.5630   -0.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1706    0.7198    0.4075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0247    1.4411    0.5814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7330   -0.3810   -0.3724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8789   -1.1023   -0.5464 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  6  9  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 10 11  1  0  0  0  0
 19 22  2  0  0  0  0
 11  3  2  0  0  0  0
 17 23  2  0  0  0  0
  4  5  1  0  0  0  0
 21 24  2  0  0  0  0
  1 12  1  0  0  0  0
 30 25  1  0  0  0  0
 25 18  2  0  0  0  0
  5  6  1  0  0  0  0
 16 26  1  0  0  0  0
 12 13  1  0  0  0  0
 26 27  1  0  0  0  0
 20 28  1  0  0  0  0
  5 14  1  0  0  0  0
 28 29  1  0  0  0  0
  4  7  2  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 31 32  2  0  0  0  0
 32 10  1  0  0  0  0
  1  2  1  0  0  0  0
 10 33  2  0  0  0  0
  2  8  2  0  0  0  0
 33 34  1  0  0  0  0
 34 30  2  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2010-M667-s001-mod

>  <DOI>
10.3390/M667

$$$$

File : molbank-2010-M666-s001.mol

 28 30  0  0  0  0  0  0  0  0999 V2000
    5.5707   -1.7031    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.7433   -1.6824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3109   -2.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7049   -3.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5313   -3.1271    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.9622   -2.4218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2674   -3.8125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3392   -0.9508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7946   -2.4455    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0149   -1.0044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6323   -0.2666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9349   -3.8551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7638   -3.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4781   -2.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5935   -4.3367    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    3.2783   -3.8736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0487   -3.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2256   -3.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9475   -3.8381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7545   -2.3747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4859   -5.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7228   -5.4668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6128   -6.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2715   -6.7928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0325   -6.4742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1423   -5.6575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0253   -4.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0765   -1.6431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3 14  2  0  0  0  0
 18 19  2  0  0  0  0
  4  7  2  0  0  0  0
  1  2  1  0  0  0  0
 16 17  2  0  0  0  0
  2  8  2  0  0  0  0
  1  6  1  0  0  0  0
  6  9  2  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 19 15  1  0  0  0  0
 18 20  1  0  0  0  0
  2  3  1  0  0  0  0
  1 10  1  0  0  0  0
 15 21  1  0  0  0  0
  3  4  1  0  0  0  0
 21 22  2  0  0  0  0
 10 11  1  0  0  0  0
 22 23  1  0  0  0  0
  4  5  1  0  0  0  0
 23 24  2  0  0  0  0
  5 12  1  0  0  0  0
 24 25  1  0  0  0  0
  5  6  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 12 13  1  0  0  0  0
 16 27  1  0  0  0  0
 17 14  1  0  0  0  0
 14 28  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2010-M666-s001

>  <DOI>
10.3390/M666

$$$$

File : molbank-2010-M666-s001-mod.mol

 28 30  0  0  0  0  0  0  0  0999 V2000
    0.2011    1.4488    0.5518 N   0  0  3  0  0  0  0  0  0  0  0  0
    0.1766    0.1002    0.5316 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4146   -0.6138    0.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5953    0.2114   -0.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4706    1.5532   -0.0930 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3123    2.1343    0.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6523   -0.3042   -0.4668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8383   -0.5106    0.8090 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2486    3.8443    0.3015 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0169    2.1813    0.9072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0523    2.4085    2.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6284    2.3947   -0.4056 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6366    2.7156   -1.9016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4662   -1.9950    0.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3478   -3.9009   -0.9564 N   0  0  3  0  0  0  0  0  0  0  0  0
    3.0868   -3.4826   -1.1579 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7444   -2.6725   -0.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8715   -2.6273    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8117   -3.3584    0.2467 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9659   -1.8666    2.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0748   -4.7447   -1.8066 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0087   -4.5705   -3.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7268   -5.4036   -4.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5106   -6.4107   -3.4854 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5785   -6.5867   -2.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8673   -5.7533   -1.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2075   -3.8284   -2.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5617   -2.5730    0.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
  3 14  2  0  0  0  0
 18 19  2  0  0  0  0
  4  7  2  0  0  0  0
  1  2  1  0  0  0  0
 16 17  2  0  0  0  0
  2  8  2  0  0  0  0
  1  6  1  0  0  0  0
  6  9  2  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 19 15  1  0  0  0  0
 18 20  1  0  0  0  0
  2  3  1  0  0  0  0
  1 10  1  0  0  0  0
 15 21  1  0  0  0  0
  3  4  1  0  0  0  0
 21 22  2  0  0  0  0
 10 11  1  0  0  0  0
 22 23  1  0  0  0  0
  4  5  1  0  0  0  0
 23 24  2  0  0  0  0
  5 12  1  0  0  0  0
 24 25  1  0  0  0  0
  5  6  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 12 13  1  0  0  0  0
 16 27  1  0  0  0  0
 17 14  1  0  0  0  0
 14 28  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2010-M666-s001-mod

>  <DOI>
10.3390/M666

$$$$

File : molbank-2010-M665-s001.mol

 21 23  0  0  0  0  0  0  0  0999 V2000
    4.5142    1.0391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6932    1.1208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3636    0.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9818   -0.1863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6962    0.2343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7872    0.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7860   -0.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5042    0.0641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0861   -1.5916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0849   -2.4148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8039   -2.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8021   -1.1789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5133   -1.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5141   -2.4148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2252   -2.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9444   -2.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9438   -1.5894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2279   -1.1780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6641   -1.1767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2250   -0.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9375    0.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0  0  0  0
 11 14  2  0  0  0  0
 13 12  2  0  0  0  0
 12  9  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  2  0  0  0  0
 13 14  1  0  0  0  0
  4  7  1  0  0  0  0
 14 15  1  0  0  0  0
  2  3  2  0  0  0  0
 15 16  2  0  0  0  0
  5  8  1  0  0  0  0
 16 17  1  0  0  0  0
  1  2  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 18 20  1  0  0  0  0
  3  4  1  0  0  0  0
 17 19  1  0  0  0  0
  9 10  2  0  0  0  0
 20  8  2  0  0  0  0
  5  1  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2010-M665-s001

>  <DOI>
10.3390/M665

$$$$

File : molbank-2010-M665-s001-mod.mol

 21 23  0  0  0  0  0  0  0  0999 V2000
   -1.0109    4.8084    2.2393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5223    5.4361    3.1365 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7475    6.3862    3.5800 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4383    6.3273    2.8241 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2201    5.2730    1.9531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0609    7.3593    4.6872 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6580    7.2053    2.9359 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0684    4.8062    1.0096 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4852    6.7260   -0.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8138    6.3129   -0.5821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1467    5.0061   -0.3872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4794    5.8325   -0.3233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    4.4835   -0.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1364    4.0595   -0.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4430    2.7016    0.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4599    1.7921    0.2840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1148    2.1581    0.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7384    3.4911    0.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1667    1.2171    0.5568 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6697    3.8844    0.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3808    3.4147   -0.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0  0  0  0
 11 14  2  0  0  0  0
 13 12  2  0  0  0  0
 12  9  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  2  0  0  0  0
 13 14  1  0  0  0  0
  4  7  1  0  0  0  0
 14 15  1  0  0  0  0
  2  3  2  0  0  0  0
 15 16  2  0  0  0  0
  5  8  1  0  0  0  0
 16 17  1  0  0  0  0
  1  2  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 18 20  1  0  0  0  0
  3  4  1  0  0  0  0
 17 19  1  0  0  0  0
  9 10  2  0  0  0  0
 20  8  2  0  0  0  0
  5  1  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2010-M665-s001-mod

>  <DOI>
10.3390/M665

$$$$

File : molbank-2010-M664-s001.mol

 39 45  0  0  0  0  0  0  0  0999 V2000
   -0.1288    0.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1288   -0.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5857   -0.4625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3002   -0.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3002    0.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5857    1.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8407    1.1860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0122    1.1860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5857   -1.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6938    0.7213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4822    0.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7836    1.7325    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3711    2.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5553    2.5699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9505    2.0087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1576   -1.6426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3412   -2.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1732   -3.0919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9982   -3.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5126   -2.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3290   -1.6426    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8406    2.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4855    2.5255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2899    2.3421    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6480    1.5988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2899    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4855    0.6718    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8855    3.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5841    3.8599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7683    3.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    3.3379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2996   -3.8599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1154   -3.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6298   -3.3379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3284   -2.5699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4730    1.5988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8855    0.8844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4730    0.1699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6480    0.1699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  6  1  1  0  0  0
  1  7  1  0  0  0
  5  8  1  0  0  0
  3  9  1  0  0  0
  8 10  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 15  8  2  0  0  0
  9 16  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 21  9  2  0  0  0
  7 22  1  0  0  0
 22 23  1  0  0  0
 23 24  1  0  0  0
 24 25  1  0  0  0
 25 26  1  0  0  0
 26 27  1  0  0  0
 27  7  2  0  0  0
 13 28  1  0  0  0
 28 29  2  0  0  0
 29 30  1  0  0  0
 30 31  2  0  0  0
 31 14  1  0  0  0
 19 32  1  0  0  0
 32 33  2  0  0  0
 33 34  1  0  0  0
 34 35  2  0  0  0
 35 20  1  0  0  0
 25 36  2  0  0  0
 36 37  1  0  0  0
 37 38  2  0  0  0
 38 39  1  0  0  0
 39 26  2  0  0  0
M  END
>  <MOL_ID>
molbank-2010-M664-s001

>  <DOI>
10.3390/M664

$$$$

File : molbank-2010-M664-s001-mod.mol

 39 45  0  0  0  0  0  0  0  0999 V2000
    0.0606    1.5626   -0.2237 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0388    0.1177   -0.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1975   -0.2011   -1.3522 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5216    0.2903   -0.9384 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4018    1.7254   -0.6348 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3160    2.1607    0.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0568    2.3318   -0.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2778    2.6324   -1.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0474   -0.9364   -2.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4104    2.0613   -1.9479 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6835    2.8662   -1.7600 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5697    4.1729   -2.3636 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8078    5.2197   -1.8630 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5945    5.0344   -1.1998 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0210    3.8408   -0.9461 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3127   -1.4881   -2.7430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2545   -2.8580   -3.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2527   -2.7742   -4.7435 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5761   -2.5313   -5.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4182   -1.7025   -4.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0735   -1.0557   -3.2116 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9529    3.7492    0.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2629    4.2562    0.6027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2764    4.3626   -0.4201 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9269    3.2896   -1.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3116    2.0616   -1.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0377    1.7532   -0.9418 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3049    6.5090   -2.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6090    7.6087   -1.5930 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3999    7.4351   -0.9432 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8973    6.1704   -0.7479 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0588   -3.1595   -6.2322 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3579   -2.9666   -6.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1973   -2.1384   -5.9282 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7388   -1.5145   -4.7920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2604    3.4790   -1.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9807    2.4708   -1.9786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3757    1.2530   -2.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0628    1.0478   -1.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  6  1  1  0  0  0
  1  7  1  0  0  0
  5  8  1  0  0  0
  3  9  1  0  0  0
  8 10  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 15  8  2  0  0  0
  9 16  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 21  9  2  0  0  0
  7 22  1  0  0  0
 22 23  1  0  0  0
 23 24  1  0  0  0
 24 25  1  0  0  0
 25 26  1  0  0  0
 26 27  1  0  0  0
 27  7  2  0  0  0
 13 28  1  0  0  0
 28 29  2  0  0  0
 29 30  1  0  0  0
 30 31  2  0  0  0
 31 14  1  0  0  0
 19 32  1  0  0  0
 32 33  2  0  0  0
 33 34  1  0  0  0
 34 35  2  0  0  0
 35 20  1  0  0  0
 25 36  2  0  0  0
 36 37  1  0  0  0
 37 38  2  0  0  0
 38 39  1  0  0  0
 39 26  2  0  0  0
M  END
>  <MOL_ID>
molbank-2010-M664-s001-mod

>  <DOI>
10.3390/M664

$$$$

File : molbank-2010-M663-s001.mol

 45 47  0  0  0  0  0  0  0  0999 V2000
    2.2545    0.9706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7004    0.2765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7116    1.3233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7099    0.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4260    0.0861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4276    1.7416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1473    1.3232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1468    0.4969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8565    0.0838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8613    1.7338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5743    0.4949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5748    1.3202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2910    1.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2876    0.0795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8524   -0.7403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8660    2.5580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4948    3.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1342    2.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9533    1.6800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9689    0.1402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1515   -0.6680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5028   -1.1738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7668   -0.7987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2360   -1.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5665   -1.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7432   -0.4279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5805   -0.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9387    0.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5747    3.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2344    3.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7476    2.6549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4342    0.9688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7681    2.3470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9585    1.6117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5986    2.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4043   -0.4930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0429   -1.0153    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7370   -0.5694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5274    0.2284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5050   -0.8686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6300   -1.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3980   -1.9824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5229   -2.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2910   -3.0962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8799   -3.3126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  4  1  0
  4  5  2  0
  3  6  2  0
  5  8  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  7 10  1  0
  9 11  1  0
 10 12  1  0
 12 13  1  0
 11 14  1  0
  9 15  2  0
 10 16  2  0
 17 18  1  0
 18 19  1  0
  4 20  1  0
 20 21  1  0
 19  3  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 21 22  1  0
 26 27  1  0
 27 28  1  0
 25 26  1  0
 29 30  1  0
 30 31  1  0
 17 31  1  0
 28 32  1  0
 33 29  1  0
 32 34  1  0
 33 35  1  0
 34 35  1  0
 32  1  1  0
  2 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39  2  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
M  END
>  <MOL_ID>
molbank-2010-M663-s001

>  <DOI>
10.3390/M663

$$$$

File : molbank-2010-M663-s001-mod.mol

 45 47  0  0  0  0  0  0  0  0999 V2000
    0.0297    1.3703    0.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0565   -0.1358    0.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0568    2.6302   -2.3466 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4771    3.3057   -3.4209 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2554    3.7104   -4.4932 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4154    2.3584   -2.3443 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2078    2.7611   -3.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6221    3.4434   -4.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4541    3.8733   -5.6429 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6560    2.4744   -3.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1288    3.4942   -6.8943 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2356    1.9347   -2.3259 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6633    1.6797   -2.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9919    3.9539   -7.9676 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4319    4.5688   -5.4538 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3251    2.7250   -4.3985 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5973    0.6144    0.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1820    0.8405   -1.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2870    2.2431   -1.2973 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1447    3.5686   -3.4153 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7292    4.8187   -3.9697 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5584    5.3736   -3.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3344    5.1173   -3.8474 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1903    5.7318   -3.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0533    4.7121   -3.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6796    4.5365   -1.7917 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5720    3.6542   -1.6003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4207    3.3410   -0.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1893   -0.6050    1.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6362   -0.1718    1.4806 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2759    0.0829    0.2324 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4055    1.8852    0.0850 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3200    0.5152    1.4137 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1202    1.5111    1.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9612    0.2598    1.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1417   -0.9023   -1.0390 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1373   -2.1382   -0.6822 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0531   -2.2302    0.5989 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0050   -0.9788    1.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0205   -3.4755    1.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1159   -4.3628    0.8576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1499   -5.6634    1.6626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2692   -6.5373    1.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4898   -7.7363    1.7198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9679   -6.1588    0.2480 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  4  1  0
  4  5  2  0
  3  6  2  0
  5  8  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  7 10  1  0
  9 11  1  0
 10 12  1  0
 12 13  1  0
 11 14  1  0
  9 15  2  0
 10 16  2  0
 17 18  1  0
 18 19  1  0
  4 20  1  0
 20 21  1  0
 19  3  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 21 22  1  0
 26 27  1  0
 27 28  1  0
 25 26  1  0
 29 30  1  0
 30 31  1  0
 17 31  1  0
 28 32  1  0
 33 29  1  0
 32 34  1  0
 33 35  1  0
 34 35  1  0
 32  1  1  0
  2 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39  2  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
M  END
>  <MOL_ID>
molbank-2010-M663-s001-mod

>  <DOI>
10.3390/M663

$$$$

File : molbank-2010-M662-s002.mol

 48 50  0  0  0  0  0  0  0  0999 V2000
    3.9870   -1.5924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6300   -1.0768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3980   -1.3760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411   -0.8604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8091   -1.1596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3253    0.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7712   -0.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6408    0.3831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6391   -0.4452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3553   -0.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3569    0.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0766    0.3831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0761   -0.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7857   -0.8564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7906    0.7936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5036   -0.4453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5041    0.3800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2202    0.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2169   -0.8607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7817   -1.6806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7952    1.6178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4240    2.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0635    1.5480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8825    0.7398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981   -0.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0807   -1.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4321   -2.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6960   -1.7389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1652   -2.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3627   -2.1794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1860   -1.3681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3487   -1.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0095   -0.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3545    2.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1636    2.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6768    1.7147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4950    0.0286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1611    1.4068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0293    0.6715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3306    1.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4751   -1.4332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1137   -1.9556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8078   -1.5096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5982   -0.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5759   -1.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2189   -1.2932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4522   -0.6440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2202   -0.9431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  4  1  0
  1  2  1  0
  4  5  1  0
  6  7  1  0
  8  9  1  0
  9 10  2  0
  8 11  2  0
 10 13  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 12 15  1  0
 14 16  1  0
 15 17  1  0
 17 18  1  0
 16 19  1  0
 14 20  2  0
 15 21  2  0
 22 23  1  0
 23 24  1  0
  9 25  1  0
 25 26  1  0
 24  8  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 26 27  1  0
 31 32  1  0
 32 33  1  0
 30 31  1  0
 34 35  1  0
 35 36  1  0
 22 36  1  0
 33 37  1  0
 38 34  1  0
 37 39  1  0
 38 40  1  0
 39 40  1  0
 37  6  1  0
  7 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44  7  2  0
 43 45  1  0
 45 46  1  0
 46  1  1  0
  5 47  1  0
 47 48  1  0
M  END
>  <MOL_ID>
molbank-2010-M662-s002

>  <DOI>
10.3390/M662

$$$$

File : molbank-2010-M662-s002-mod.mol

 48 50  0  0  0  0  0  0  0  0999 V2000
   -0.1070    1.3626    0.1916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0771   -0.0661    0.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5077   -0.6064    0.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1976   -0.2391   -0.9590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5501   -0.6973   -1.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9596    6.2989   -1.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0515    5.3306   -0.4739 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6234   13.6181    6.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9935   13.3550    6.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8013   13.8862    7.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0602   14.4123    7.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8625   14.9524    8.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2467   14.6864    8.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1049   15.2539    9.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2655   15.8004    9.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8770   14.4422    9.9923 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9681   16.1556    9.1513 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4485   16.9906   10.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6952   15.0693   11.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1149   16.4527    9.4400 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9440   16.1779   10.1629 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8299   11.9908    4.4558 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8191   12.1818    5.6074 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8407   13.0981    5.2101 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5379   12.5757    5.2273 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8372   12.9408    4.7570 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9262   12.6818    3.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6259   11.4576    3.0200 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9027   11.1982    1.6421 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5332    9.7508    1.3116 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5345    9.7356    0.2896 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1686    8.4249   -0.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9313    8.5119   -1.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4132    9.0057    2.2641 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0846   10.3841    2.8410 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9679   10.6724    3.9220 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8909    7.6104   -0.5291 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2293    9.1580    1.1010 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5567    8.2061   -0.6803 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7279    7.9264    0.5749 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3493    4.6032    0.6086 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3244    3.8950    0.9291 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571    4.1174    0.1095 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7724    5.0303   -0.7988 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0324    3.4935    0.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1851    1.9712    0.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1873   -0.2491   -2.3307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5260   -0.8912   -3.4227 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  4  1  0
  1  2  1  0
  4  5  1  0
  6  7  1  0
  8  9  1  0
  9 10  2  0
  8 11  2  0
 10 13  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 12 15  1  0
 14 16  1  0
 15 17  1  0
 17 18  1  0
 16 19  1  0
 14 20  2  0
 15 21  2  0
 22 23  1  0
 23 24  1  0
  9 25  1  0
 25 26  1  0
 24  8  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 26 27  1  0
 31 32  1  0
 32 33  1  0
 30 31  1  0
 34 35  1  0
 35 36  1  0
 22 36  1  0
 33 37  1  0
 38 34  1  0
 37 39  1  0
 38 40  1  0
 39 40  1  0
 37  6  1  0
  7 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44  7  2  0
 43 45  1  0
 45 46  1  0
 46  1  1  0
  5 47  1  0
 47 48  1  0
M  END
>  <MOL_ID>
molbank-2010-M662-s002-mod

>  <DOI>
10.3390/M662

$$$$

File : molbank-2010-M661-s001.mol

 22 25  0  0  0  0  0  0  0  0999 V2000
    4.0829   -6.6417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0829   -4.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7949   -5.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7933   -6.2315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5042   -6.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2173   -6.2318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2149   -5.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5033   -4.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3708   -6.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3663   -5.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5803   -5.1578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0990   -5.8279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5877   -6.4925    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    2.3371   -7.2785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5329   -7.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822   -8.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8379   -8.8479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6475   -8.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8945   -7.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3211   -4.3745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0840   -4.1667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6996   -7.7035    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  0  0  0  0
  4  5  1  0  0  0  0
  1  4  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
  5  6  2  0  0  0  0
 13 14  1  0  0  0  0
  3  2  1  0  0  0  0
 14 15  2  0  0  0  0
  6  7  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  7  8  2  0  0  0  0
 17 18  1  0  0  0  0
  8  3  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
  9 10  2  0  0  0  0
 11 20  1  0  0  0  0
 10  2  1  0  0  0  0
  2 21  2  0  0  0  0
  3  4  2  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2010-M661-s001

>  <DOI>
10.3390/M661

$$$$

File : molbank-2010-M661-s001-mod.mol

 22 25  0  0  0  0  0  0  0  0999 V2000
   -0.0819    1.3188    0.3161 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4061   -0.0664    0.6738 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3174    1.4157    0.6104 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0682    2.0260    0.4295 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0049    3.4178    0.3676 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1517    4.1708    0.4837 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3848    3.5618    0.6648 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4727    2.1888    0.7288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0277   -0.0139    0.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1560   -0.7499    0.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8627   -2.0932    0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4086   -2.1757   -0.2417 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9805   -0.8952   -0.1980 N   0  0  3  0  0  0  0  0  0  0  0  0
   -2.3224   -0.5884   -0.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6408    0.4648   -1.3094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9641    0.7646   -1.5696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9714    0.0169   -0.9885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6584   -1.0334   -0.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3367   -1.3418    0.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8362   -3.2417    0.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4193   -0.6598    0.9980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9440   -2.6606    1.1737 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  0  0  0  0
  4  5  1  0  0  0  0
  1  4  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
  5  6  2  0  0  0  0
 13 14  1  0  0  0  0
  3  2  1  0  0  0  0
 14 15  2  0  0  0  0
  6  7  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  7  8  2  0  0  0  0
 17 18  1  0  0  0  0
  8  3  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
  9 10  2  0  0  0  0
 11 20  1  0  0  0  0
 10  2  1  0  0  0  0
  2 21  2  0  0  0  0
  3  4  2  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2010-M661-s001-mod

>  <DOI>
10.3390/M661

$$$$

File : molbank-2010-M660-s001.mol

 49 50  0  0  0  0  0  0  0  0999 V2000
    0.4087   -2.8101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4070   -1.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3097   -1.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3092   -2.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0325   -2.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0291   -1.1597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7484   -2.4090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7396   -1.5740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4556   -1.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4590   -2.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0284   -3.6463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0338   -0.3341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1213   -1.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1201   -2.3906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3754    0.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1086    0.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6728    0.1880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1946   -0.5645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1630    0.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0277   -0.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3524    0.7347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4430   -1.2759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0306   -0.0223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0333   -1.9863    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    2.2384    0.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6167   -0.4221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5562   -1.3303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3754   -4.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1086   -4.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6728   -4.1607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1946   -3.4081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1630   -4.8116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0277   -3.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3524   -4.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4430   -2.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0306   -3.9503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2384   -4.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6458   -3.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8395   -2.8091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8583   -1.9828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2741   -2.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0997   -2.6924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5156   -3.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3412   -3.4020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1059   -4.1223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7571   -4.1152    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.5826   -4.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3474   -4.8319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7520   -4.9390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0  0  0  0
 14  1  2  0  0  0  0
 13  2  2  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
 27 13  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 20  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 19 21  1  0  0  0  0
 27 26  1  0  0  0  0
 19 17  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 33  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 35 24  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 32 34  1  0  0  0  0
 39 38  1  0  0  0  0
 32 30  1  0  0  0  0
 14 39  1  0  0  0  0
 24 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 46 49  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2010-M660-s001

>  <DOI>
10.3390/M660

$$$$

File : molbank-2010-M660-s001-mod.mol

 49 50  0  0  0  0  0  0  0  0999 V2000
    0.0079    1.4219   -0.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3891   -0.0334    0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4221    1.3384   -0.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2196    2.0735   -0.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    3.5282   -0.4946 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7116    2.0199   -0.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6685    4.3728    0.3829 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8452    1.2993   -0.5551 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0762    2.0359   -0.7795 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7315    5.7898    0.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7851    3.9638   -1.4917 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7505    3.2305   -0.5442 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1776   -0.6705    0.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0129    0.0568    0.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2600   -9.2500   -0.4431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0422   -9.9982    0.6382 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4969   -8.1976    0.1582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3587  -10.2846    0.1617 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4298   -7.5739   -0.7266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3559  -10.3040    1.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2459   -6.5333    0.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7431  -10.2052    0.5472 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0102   -5.2375   -0.5119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7289   -9.8369    1.5703 N   0  0  3  0  0  0  0  0  0  0  0  0
    2.2379   -4.1632    0.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0190   -2.8283   -0.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1478   -2.0073    0.4670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6877   -4.2530    1.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7077   -5.5258    2.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8421   -3.2813    1.7838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2556   -6.6300    1.2275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3425   -2.2890    0.8850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0924   -7.8418    1.9671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6126   -1.2034    1.6784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7875   -8.9905    1.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5723   -0.6441    0.8741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3253   -0.4969    1.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3376    0.2501    0.6581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1969   -0.5754    0.4138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2963  -11.0319    2.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1233  -10.6152    3.4269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6892  -11.8069    4.0638 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4593  -11.6822    5.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9794  -12.7775    5.7483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6841  -10.5814    5.6255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7990  -12.5679    6.9284 C   0  0  3  0  0  0  0  0  0  0  0  0
  -10.9965  -11.6866    6.5676 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2974  -13.9173    7.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9667  -11.8789    8.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0  0  0  0
 14  1  2  0  0  0  0
 13  2  2  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
 27 13  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 20  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 19 21  1  0  0  0  0
 27 26  1  0  0  0  0
 19 17  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 33  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 35 24  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 32 34  1  0  0  0  0
 39 38  1  0  0  0  0
 32 30  1  0  0  0  0
 14 39  1  0  0  0  0
 24 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 46 49  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2010-M660-s001-mod

>  <DOI>
10.3390/M660

$$$$

File : molbank-2010-M659-s001.mol

 19 21  0  0  0  0  0  0  0  0999 V2000
    2.9444   -4.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9432   -5.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6622   -6.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6604   -4.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3716   -4.9547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3722   -5.7808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1542   -6.0341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6412   -5.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1582   -4.7036    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.9735   -6.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2244   -6.9210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3105   -7.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1126   -7.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5287   -7.2057    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4513   -8.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1340   -5.7719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5011   -6.5036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875   -6.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5042   -5.6708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0  0  0  0
 10 11  2  0  0  0  0
  4  1  1  0  0  0  0
  5  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  6  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 12  1  0  0  0  0
  1  2  2  0  0  0  0
 13 15  1  0  0  0  0
  5  4  2  0  0  0  0
 10 16  1  0  0  0  0
  7  8  2  0  0  0  0
 11 17  1  0  0  0  0
  8  9  1  0  0  0  0
 17 18  1  0  0  0  0
  9  5  1  0  0  0  0
 17 19  2  0  0  0  0
  8 19  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2010-M659-s001

>  <DOI>
10.3390/M659

$$$$

File : molbank-2010-M659-s001-mod.mol

 19 21  0  0  0  0  0  0  0  0999 V2000
   -0.0393    1.3179    0.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0933    1.0947   -1.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9895    0.1701   -1.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7333    0.6084    1.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6495   -0.3338    0.7184 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7926   -0.5701   -0.6539 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7162   -1.5071   -0.9309 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3372   -2.0562    0.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7649   -1.3870    1.5849 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3413   -5.0283   -0.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0102   -5.3072    0.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7364   -6.7230    0.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8340   -7.4685    0.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632   -6.4616   -0.0340 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8507   -8.9728    0.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9182   -3.6418   -0.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9662   -4.2788    0.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5173   -4.6765    0.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2923   -3.0145   -0.0525 N   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0  0  0  0
 10 11  2  0  0  0  0
  4  1  1  0  0  0  0
  5  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  6  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 12  1  0  0  0  0
  1  2  2  0  0  0  0
 13 15  1  0  0  0  0
  5  4  2  0  0  0  0
 10 16  1  0  0  0  0
  7  8  2  0  0  0  0
 11 17  1  0  0  0  0
  8  9  1  0  0  0  0
 17 18  1  0  0  0  0
  9  5  1  0  0  0  0
 17 19  2  0  0  0  0
  8 19  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2010-M659-s001-mod

>  <DOI>
10.3390/M659

$$$$

File : molbank-2010-M658-s001.mol

 21 22  0  0  0  0  0  0  0  0  1 V2000
   12.1805    2.6289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4027    3.5912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5138    3.5912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0694    2.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5138    1.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4027    1.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1805    3.5912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8472    2.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7361    2.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1805    1.6667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2777    1.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1666    0.5555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1666    3.5912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1666    1.6666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6111    2.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2777    2.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8333    3.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9444    3.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    2.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9444    1.6666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8333    1.6666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0
  8  6  1  0
  6  5  2  0
  5  4  1  0
  4  3  2  0
  3  2  1  0
  2  8  2  0
  9  7  2  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 14 11  1  0
 14 12  1  0
 15 13  2  0
 15 14  1  0
 19 15  1  0
 21 20  1  0
 20 19  2  0
 19 18  1  0
 18 17  2  0
 17 16  1  0
 16 21  2  0
M  END
>  <MOL_ID>
molbank-2010-M658-s001

>  <DOI>
10.3390/M658

$$$$

File : molbank-2010-M658-s001-mod.mol

 21 22  0  0  0  0  0  0  0  0  1 V2000
   -0.0163    1.3528    0.0095 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0195   -2.0672   -1.2188 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0004   -0.6906   -1.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0230   -0.7036    1.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0421   -2.0802    1.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0785   -4.8622    1.0275 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0406   -2.7746   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0606   -4.2491   -0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0590   -4.9165   -1.1919 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0794   -6.3667   -1.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5918   -6.9161    0.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6692   -7.1734   -3.0118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2718   -6.8617   -0.8491 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0702   -7.2416   -1.8663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9883   -8.6755   -1.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1713   -8.2864   -0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8975   -7.8202   -0.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4338   -7.7411   -1.5890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2631   -8.1353   -2.6402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5346   -8.6001   -2.3745 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0
  8  6  1  0
  6  5  2  0
  5  4  1  0
  4  3  2  0
  3  2  1  0
  2  8  2  0
  9  7  2  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 14 11  1  0
 14 12  1  0
 15 13  2  0
 15 14  1  0
 19 15  1  0
 21 20  1  0
 20 19  2  0
 19 18  1  0
 18 17  2  0
 17 16  1  0
 16 21  2  0
M  END
>  <MOL_ID>
molbank-2010-M658-s001-mod

>  <DOI>
10.3390/M658

$$$$

File : molbank-2010-M657-s001.mol

 21 24  0  0  0  0  0  0  0  0999 V2000
    6.1122   -7.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1104   -5.5872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7216   -5.9380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7210   -6.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3340   -7.0047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9516   -6.6511    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9522   -5.9390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3352   -5.5805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4974   -6.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4947   -5.9442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8248   -6.8736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4064   -6.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8217   -5.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5330   -5.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8294   -5.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4153   -5.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7062   -6.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1147   -7.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3349   -4.8721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3325   -7.7130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346   -4.1638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
 10 13  1  0  0  0  0
 12 11  1  0  0  0  0
 11  9  1  0  0  0  0
  3  2  2  0  0  0  0
  2 10  1  0  0  0  0
 12 13  2  0  0  0  0
  3  4  1  0  0  0  0
 13 14  1  0  0  0  0
  3  8  1  0  0  0  0
 14 15  2  0  0  0  0
  4  5  1  0  0  0  0
 15 16  1  0  0  0  0
  5  6  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
  6  7  1  0  0  0  0
  1 18  1  0  0  0  0
  7  8  2  0  0  0  0
  8 19  1  0  0  0  0
  9 10  2  0  0  0  0
  9  1  1  0  0  0  0
  5 20  2  0  0  0  0
 19 21  3  0  0  0  0
M  END
>  <MOL_ID>
molbank-2010-M657-s001

>  <DOI>
10.3390/M657

$$$$

File : molbank-2010-M657-s001-mod.mol

 21 24  0  0  0  0  0  0  0  0999 V2000
   -0.0168    1.3866    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4246   -0.0587    0.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2121   -0.7327   -0.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0015   -0.0034   -0.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2630   -0.7551   -0.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2214   -2.1021   -0.1251 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0157   -2.8037   -0.1169 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1482   -2.2032   -0.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2292    2.0577    0.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4353    1.3304    0.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5353    3.4074    0.1151 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9061    3.5872    0.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5212    2.3268    0.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9103    2.2278    0.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6769    3.3716    0.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0706    4.6185    0.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6975    4.7308    0.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763    2.1604    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3545   -2.9749   -0.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3307   -0.1698   -0.0946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3115   -3.5870   -0.0590 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
 10 13  1  0  0  0  0
 12 11  1  0  0  0  0
 11  9  1  0  0  0  0
  3  2  2  0  0  0  0
  2 10  1  0  0  0  0
 12 13  2  0  0  0  0
  3  4  1  0  0  0  0
 13 14  1  0  0  0  0
  3  8  1  0  0  0  0
 14 15  2  0  0  0  0
  4  5  1  0  0  0  0
 15 16  1  0  0  0  0
  5  6  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
  6  7  1  0  0  0  0
  1 18  1  0  0  0  0
  7  8  2  0  0  0  0
  8 19  1  0  0  0  0
  9 10  2  0  0  0  0
  9  1  1  0  0  0  0
  5 20  2  0  0  0  0
 19 21  3  0  0  0  0
M  END
>  <MOL_ID>
molbank-2010-M657-s001-mod

>  <DOI>
10.3390/M657

$$$$

File : molbank-2010-M656-s001.mol

 85102  0  0  0  0  0  0  0  0999 V2000
    4.1652   -3.2937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3814   -2.9063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7718   -3.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1742   -4.3087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0360   -4.1675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6457   -3.2937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4354   -2.9063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0481   -3.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6396   -4.3087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7748   -4.1675    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.9369   -2.8762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1412   -6.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3514   -7.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7387   -6.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1441   -5.8732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0090   -6.0204    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.6186   -6.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3994   -7.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0180   -6.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6126   -5.8732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7447   -5.9363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9069   -7.3147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6637   -5.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1502   -5.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9249   -9.8852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1652   -9.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4955  -10.0114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8378  -10.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7117  -10.7141    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    2.6366   -9.9153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1261  -10.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4715  -11.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3303  -11.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6847   -9.4468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6877   -8.5789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9369   -8.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1652   -8.5759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1441   -5.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5856   -4.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0270   -3.6030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7688   -3.9483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6787   -4.8192    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    0.1231   -2.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5736   -2.2366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3664   -2.5819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4685   -3.4408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5766   -5.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4565   -5.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8949   -5.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4565   -4.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0781   -0.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7928   -0.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5075   -0.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2402    0.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3634    0.4045    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    7.3544   -0.5641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9249    0.0819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6517    0.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8078    1.0713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1982   -0.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1982   -1.6240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9159   -2.1285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7928   -1.9063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7898   -5.2756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2913   -5.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7898   -6.7141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6096   -6.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5976   -5.5639    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    9.6216   -7.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2673   -8.1285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0841   -7.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2613   -7.0114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4835   -4.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5586   -4.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0541   -5.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4144   -5.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8516    1.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2125    1.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3435   -5.3889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1693   -5.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3134   -5.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1146   -5.4159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2823  -11.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9898  -12.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7458   -5.2208    0.0000 Mn  0  0  0  0  0  0  0  0  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
  1 11  1  0  0  0  0
  6 11  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 12 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 17 21  1  0  0  0  0
 12 22  1  0  0  0  0
 17 22  2  0  0  0  0
  4 23  2  0  0  0  0
 15 23  1  0  0  0  0
  9 24  2  0  0  0  0
 20 24  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 25 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 28 33  1  0  0  0  0
 25 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 26 37  1  0  0  0  0
 22 36  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 38 42  1  0  0  0  0
 40 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 41 46  1  0  0  0  0
 38 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 39 50  1  0  0  0  0
 23 49  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
 51 55  1  0  0  0  0
 53 56  1  0  0  0  0
 56 57  2  0  0  0  0
 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
 54 59  1  0  0  0  0
 51 60  1  0  0  0  0
 60 61  2  0  0  0  0
 61 62  1  0  0  0  0
 62 63  2  0  0  0  0
 52 63  1  0  0  0  0
 11 62  1  0  0  0  0
 64 65  2  0  0  0  0
 65 66  1  0  0  0  0
 66 67  2  0  0  0  0
 67 68  1  0  0  0  0
 64 68  1  0  0  0  0
 66 69  1  0  0  0  0
 69 70  2  0  0  0  0
 70 71  1  0  0  0  0
 71 72  2  0  0  0  0
 67 72  1  0  0  0  0
 64 73  1  0  0  0  0
 73 74  2  0  0  0  0
 74 75  1  0  0  0  0
 75 76  2  0  0  0  0
 65 76  1  0  0  0  0
 24 75  1  0  0  0  0
 55 77  1  0  0  0  0
  1  2  1  0  0  0  0
 77 78  1  0  0  0  0
  2  3  2  0  0  0  0
 42 79  1  0  0  0  0
  3  4  1  0  0  0  0
 79 80  1  0  0  0  0
  4  5  1  0  0  0  0
 68 81  1  0  0  0  0
  1  5  2  0  0  0  0
 81 82  1  0  0  0  0
  6  7  1  0  0  0  0
 29 83  1  0  0  0  0
  7  8  2  0  0  0  0
 83 84  1  0  0  0  0
  8  9  1  0  0  0  0
 10 85  1  0  0  0  0
 16 85  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2010-M656-s001

>  <DOI>
10.3390/M656

$$$$

File : molbank-2010-M656-s001-mod.mol

 85102  0  0  0  0  0  0  0  0999 V2000
    4.1652   -3.2937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3814   -2.9063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7718   -3.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1742   -4.3087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0360   -4.1675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6457   -3.2937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4354   -2.9063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0481   -3.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6396   -4.3087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7748   -4.1675    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.9369   -2.8762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1412   -6.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3514   -7.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7387   -6.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1441   -5.8732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0090   -6.0204    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.6186   -6.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3994   -7.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0180   -6.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6126   -5.8732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7447   -5.9363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9069   -7.3147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6637   -5.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1502   -5.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9249   -9.8852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1652   -9.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4955  -10.0114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8378  -10.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7117  -10.7141    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    2.6366   -9.9153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1261  -10.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4715  -11.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3303  -11.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6847   -9.4468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6877   -8.5789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9369   -8.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1652   -8.5759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1441   -5.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5856   -4.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0270   -3.6030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7688   -3.9483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6787   -4.8192    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    0.1231   -2.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5736   -2.2366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3664   -2.5819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4685   -3.4408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5766   -5.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4565   -5.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8949   -5.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4565   -4.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0781   -0.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7928   -0.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5075   -0.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2402    0.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3634    0.4045    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    7.3544   -0.5641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9249    0.0819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6517    0.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8078    1.0713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1982   -0.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1982   -1.6240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9159   -2.1285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7928   -1.9063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7898   -5.2756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2913   -5.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7898   -6.7141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6096   -6.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5976   -5.5639    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    9.6216   -7.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2673   -8.1285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0841   -7.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2613   -7.0114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4835   -4.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5586   -4.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0541   -5.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4144   -5.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8516    1.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2125    1.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3435   -5.3889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1693   -5.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3134   -5.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1146   -5.4159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2823  -11.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9898  -12.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7458   -5.2208    0.0000 Mn  0  0  0  0  0  0  0  0  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
  1 11  1  0  0  0  0
  6 11  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 12 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 17 21  1  0  0  0  0
 12 22  1  0  0  0  0
 17 22  2  0  0  0  0
  4 23  2  0  0  0  0
 15 23  1  0  0  0  0
  9 24  2  0  0  0  0
 20 24  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 25 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 28 33  1  0  0  0  0
 25 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 26 37  1  0  0  0  0
 22 36  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 38 42  1  0  0  0  0
 40 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 41 46  1  0  0  0  0
 38 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 39 50  1  0  0  0  0
 23 49  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
 51 55  1  0  0  0  0
 53 56  1  0  0  0  0
 56 57  2  0  0  0  0
 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
 54 59  1  0  0  0  0
 51 60  1  0  0  0  0
 60 61  2  0  0  0  0
 61 62  1  0  0  0  0
 62 63  2  0  0  0  0
 52 63  1  0  0  0  0
 11 62  1  0  0  0  0
 64 65  2  0  0  0  0
 65 66  1  0  0  0  0
 66 67  2  0  0  0  0
 67 68  1  0  0  0  0
 64 68  1  0  0  0  0
 66 69  1  0  0  0  0
 69 70  2  0  0  0  0
 70 71  1  0  0  0  0
 71 72  2  0  0  0  0
 67 72  1  0  0  0  0
 64 73  1  0  0  0  0
 73 74  2  0  0  0  0
 74 75  1  0  0  0  0
 75 76  2  0  0  0  0
 65 76  1  0  0  0  0
 24 75  1  0  0  0  0
 55 77  1  0  0  0  0
  1  2  1  0  0  0  0
 77 78  1  0  0  0  0
  2  3  2  0  0  0  0
 42 79  1  0  0  0  0
  3  4  1  0  0  0  0
 79 80  1  0  0  0  0
  4  5  1  0  0  0  0
 68 81  1  0  0  0  0
  1  5  2  0  0  0  0
 81 82  1  0  0  0  0
  6  7  1  0  0  0  0
 29 83  1  0  0  0  0
  7  8  2  0  0  0  0
 83 84  1  0  0  0  0
  8  9  1  0  0  0  0
 10 85  1  0  0  0  0
 16 85  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2010-M656-s001-mod

>  <DOI>
10.3390/M656

$$$$

File : molbank-2010-M655-s002.mol

 31 33  0  0  0  0  0  0  0  0999 V2000
    0.9444   -3.6291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9432   -4.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6581   -4.8694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3745   -4.4560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3716   -3.6255    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6563   -3.2164    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.0938   -4.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6580   -2.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3712   -1.9731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6569   -0.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9418   -1.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3749   -1.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9448   -1.9743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2243   -4.8809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2215   -3.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2296   -2.3668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4887   -3.6128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2074   -3.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9218   -3.6131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6575    0.0917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3681    0.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8101   -4.4665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5227   -4.8823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8140   -3.6415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5143   -5.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2260   -6.1209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9433   -5.7117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9445   -4.8824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2322   -4.4704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6565   -6.1265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3709   -6.5440    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  3  4  1  0  0  0  0
 15 16  2  0  0  0  0
  6  8  1  0  0  0  0
 15 17  1  0  0  0  0
  8  9  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 20  1  0  0  0  0
  4  5  2  0  0  0  0
 20 21  1  0  0  0  0
  2  3  1  0  0  0  0
  7 22  2  0  0  0  0
  5  6  1  0  0  0  0
 22 23  1  0  0  0  0
  6  1  1  0  0  0  0
 22 24  1  0  0  0  0
  8 13  1  0  0  0  0
 23 25  2  0  0  0  0
  9 12  1  0  0  0  0
 25 26  1  0  0  0  0
 12 10  2  0  0  0  0
 26 27  2  0  0  0  0
 11 13  2  0  0  0  0
 27 28  1  0  0  0  0
  1  2  2  0  0  0  0
 28 29  2  0  0  0  0
 29 23  1  0  0  0  0
  2 14  1  0  0  0  0
 27 30  1  0  0  0  0
  4  7  1  0  0  0  0
 30 31  3  0  0  0  0
M  END
>  <MOL_ID>
molbank-2010-M655-s002

>  <DOI>
10.3390/M655

$$$$

File : molbank-2010-M655-s002-mod.mol

 31 33  0  0  0  0  0  0  0  0999 V2000
   -0.0171    1.4092    0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1987    2.0553    0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2246    3.4250    0.0272 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0941    4.1288   -0.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0761    3.5599   -0.3770 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2807    2.1653    0.0015 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.2168    5.5375   -0.7246 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9050    2.1124    1.3720 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8962    1.1874    1.6437 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0517    2.0158    3.8878 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0607    2.9464    3.6111 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4704    1.1372    2.8991 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4897    2.9926    2.3541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4873    1.2744    0.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0434   -0.6268    0.0087 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1798   -0.6629   -0.0128 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1244   -2.0908   -0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5460   -2.6563   -0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6153    1.9686    5.1235 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6296    0.9849    5.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8820    6.2380   -1.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7582    7.6592   -1.4738 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0939    5.6341   -1.1192 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8919    8.3820   -1.8565 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7764    9.7071   -2.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5256   10.3303   -2.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6079    9.6079   -1.8015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4935    8.2811   -1.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4055   11.7093   -2.5516 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3102   12.8032   -2.8427 N   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  3  4  1  0  0  0  0
 15 16  2  0  0  0  0
  6  8  1  0  0  0  0
 15 17  1  0  0  0  0
  8  9  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 20  1  0  0  0  0
  4  5  2  0  0  0  0
 20 21  1  0  0  0  0
  2  3  1  0  0  0  0
  7 22  2  0  0  0  0
  5  6  1  0  0  0  0
 22 23  1  0  0  0  0
  6  1  1  0  0  0  0
 22 24  1  0  0  0  0
  8 13  1  0  0  0  0
 23 25  2  0  0  0  0
  9 12  1  0  0  0  0
 25 26  1  0  0  0  0
 12 10  2  0  0  0  0
 26 27  2  0  0  0  0
 11 13  2  0  0  0  0
 27 28  1  0  0  0  0
  1  2  2  0  0  0  0
 28 29  2  0  0  0  0
 29 23  1  0  0  0  0
  2 14  1  0  0  0  0
 27 30  1  0  0  0  0
  4  7  1  0  0  0  0
 30 31  3  0  0  0  0
M  END
>  <MOL_ID>
molbank-2010-M655-s002-mod

>  <DOI>
10.3390/M655

$$$$

File : molbank-2010-M654-s001.mol

 30 33  0  0  0  0  0  0  0  0999 V2000
    1.1166   -1.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.8287   -0.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5407   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5406   -1.8214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3219   -2.0753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8048   -1.4107    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3219   -0.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8287   -2.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1195   -1.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4123   -2.2329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4130   -3.0517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1268   -3.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8311   -3.0478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8208    0.2417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9000   -0.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3166   -1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7291   -2.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0375   -2.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6217   -2.8302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0293   -3.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8514   -3.5453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2641   -2.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8541   -2.1213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0875   -2.8291    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    7.4958   -2.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3208   -2.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4958   -3.5416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3208   -3.5416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7291   -4.2541    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.7291   -1.3958    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2 14  2  0  0  0  0
  5  6  1  0  0  0  0
  1 15  1  0  0  0  0
  6  7  1  0  0  0  0
  1 16  1  0  0  0  0
  7  3  2  0  0  0  0
  5 17  1  0  0  0  0
  3  4  1  0  0  0  0
 18 19  2  0  0  0  0
  8  9  2  0  0  0  0
 19 20  1  0  0  0  0
  1  9  1  0  0  0  0
 20 21  2  0  0  0  0
  9 10  1  0  0  0  0
 21 22  1  0  0  0  0
  1  2  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 17 19  1  0  0  0  0
 10 11  2  0  0  0  0
 22 24  1  0  0  0  0
  8  4  1  0  0  0  0
 24 25  1  0  0  0  0
 11 12  1  0  0  0  0
 25 26  1  0  0  0  0
  3  2  1  0  0  0  0
 24 27  1  0  0  0  0
 12 13  2  0  0  0  0
 27 28  1  0  0  0  0
 13  8  1  0  0  0  0
 28 29  1  0  0  0  0
  4  5  2  0  0  0  0
 26 30  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2010-M654-s001

>  <DOI>
10.3390/M654

$$$$

File : molbank-2010-M654-s001-mod.mol

 30 33  0  0  0  0  0  0  0  0999 V2000
   -0.3287    1.3682    0.0111 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.8893    1.9528   -1.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3147    3.3524   -1.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7369    3.9279    0.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0786    5.1944   -0.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9005    5.4487   -1.4832 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4420    4.3482   -2.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7007    3.0834    1.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0591    1.8450    1.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0760    1.0240    2.3538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6895    1.4347    3.5202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2992    2.6745    3.5952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3092    3.4981    2.4881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9811    1.2962   -2.2829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4263   -0.1571   -0.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1447    1.7628    0.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5785    6.1823    0.8736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8959    8.0310    0.9896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4052    6.8640    1.5291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8407    6.3215    2.6690 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2343    6.9439    3.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7485    8.1163    2.7331 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1790    8.6585    1.5880 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8354    8.7486    3.3412 N   0  0  3  0  0  0  0  0  0  0  0  0
    2.3763    9.9850    2.7710 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6592   11.1875    3.3879 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4344    8.1755    4.5491 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5483    7.2039    4.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2855    6.4986    5.6407 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3250   12.7091    2.6863 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2 14  2  0  0  0  0
  5  6  1  0  0  0  0
  1 15  1  0  0  0  0
  6  7  1  0  0  0  0
  1 16  1  0  0  0  0
  7  3  2  0  0  0  0
  5 17  1  0  0  0  0
  3  4  1  0  0  0  0
 18 19  2  0  0  0  0
  8  9  2  0  0  0  0
 19 20  1  0  0  0  0
  1  9  1  0  0  0  0
 20 21  2  0  0  0  0
  9 10  1  0  0  0  0
 21 22  1  0  0  0  0
  1  2  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 17 19  1  0  0  0  0
 10 11  2  0  0  0  0
 22 24  1  0  0  0  0
  8  4  1  0  0  0  0
 24 25  1  0  0  0  0
 11 12  1  0  0  0  0
 25 26  1  0  0  0  0
  3  2  1  0  0  0  0
 24 27  1  0  0  0  0
 12 13  2  0  0  0  0
 27 28  1  0  0  0  0
 13  8  1  0  0  0  0
 28 29  1  0  0  0  0
  4  5  2  0  0  0  0
 26 30  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2010-M654-s001-mod

>  <DOI>
10.3390/M654

$$$$

File : molbank-2010-M653-s001.mol

 17 18  0  0  0  0  0  0  0  0  1 V2000
   -3.8925    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8925   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5950   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5950    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5975   -2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8925   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5975    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8925    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5975    2.2475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1925   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1925   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  2  0  0  0  0
  8 12  1  0  0  0  0
 12 14  1  0  0  0  0
 11 15  2  0  0  0  0
  9 16  1  0  0  0  0
  2 17  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2010-M653-s001

>  <DOI>
10.3390/M653

$$$$

File : molbank-2010-M653-s001-mod.mol

 17 18  0  0  0  0  0  0  0  0  1 V2000
    0.8234    0.6895    1.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2217   -0.1501    0.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6856   -0.2069   -1.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7522    0.5726   -1.5354 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3682    1.4261   -0.6082 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8908    1.4770    0.7098 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5023    2.2580   -1.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5628    3.5863   -0.6207 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8164    4.3563   -0.6994 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7970    5.6191   -0.3067 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6817    6.1927    0.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3751    4.2938   -0.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5114    5.5589    0.2498 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1642    3.6544   -0.0030 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7350    7.3631    0.4958 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9721    3.7792   -1.1666 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9450   -1.0077    0.5768 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  2  0  0  0  0
  8 12  1  0  0  0  0
 12 14  1  0  0  0  0
 11 15  2  0  0  0  0
  9 16  1  0  0  0  0
  2 17  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2010-M653-s001-mod

>  <DOI>
10.3390/M653

$$$$

File : molbank-2010-M652-s001.mol

 17 18  0  0  0  0  0  0  0  0  1 V2000
   17.4784   -5.7343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1488   -5.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1709   -4.5988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5117   -4.5348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5338   -3.4313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2042   -3.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5005   -4.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4672   -5.8303    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1376   -5.7983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.1597   -4.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5226   -3.5273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1930   -3.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4894   -4.7267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1044   -6.9978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4119   -8.1333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4340   -7.0298    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.0711   -8.1972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  3  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  8  1  0  0  0  0
  7  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12  7  1  0  0  0  0
 12 11  1  0  0  0  0
 10 13  2  0  0  0  0
  8 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2010-M652-s001

>  <DOI>
10.3390/M652

$$$$

File : molbank-2010-M652-s001-mod.mol

 17 18  0  0  0  0  0  0  0  0  1 V2000
   -0.0166    1.3751    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1854    2.0866    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2078   -0.6828   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3987    1.3948   -0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4023    0.0154   -0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1735    3.5615    0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0211    5.5826    0.0044 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0432    4.1868    0.0232 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0590    6.3128   -0.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3229    5.6160   -0.7775 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4790    4.3117    0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0193    7.5232   -0.2742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1736    6.2031    0.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2349    7.4168    0.3111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2580    5.4776    0.6636 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1891    4.1134    0.6801 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  3  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  8  1  0  0  0  0
  7  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12  7  1  0  0  0  0
 12 11  1  0  0  0  0
 10 13  2  0  0  0  0
  8 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2010-M652-s001-mod

>  <DOI>
10.3390/M652

$$$$

File : molbank-2010-M651-s001.mol

 30 33  0  0  0  0  0  0  0  0999 V2000
   -0.1958   -7.0333    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.5162   -6.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2282   -7.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2282   -7.8548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0094   -8.1087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4923   -7.4441    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    2.0095   -6.7796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5162   -8.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1930   -7.8570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9002   -8.2663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8995   -9.0850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1856   -9.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5187   -9.0812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5083   -5.7917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -6.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9958   -7.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3167   -7.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7250   -8.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3092   -8.8636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7168   -9.5756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5389   -9.5787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9517   -8.8638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5416   -8.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9458  -10.2875    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.5332  -10.9941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9367  -11.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1669  -11.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7619  -10.2876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9917  -11.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5167  -12.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2 14  2  0  0  0  0
  5  6  1  0  0  0  0
  1 15  1  0  0  0  0
  6  7  1  0  0  0  0
  1 16  1  0  0  0  0
  7  3  2  0  0  0  0
  6 17  1  0  0  0  0
  3  4  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
  8  9  2  0  0  0  0
 19 20  1  0  0  0  0
  1  9  1  0  0  0  0
 20 21  2  0  0  0  0
  9 10  1  0  0  0  0
 21 22  1  0  0  0  0
  1  2  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 10 11  2  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
  8  4  1  0  0  0  0
 11 12  1  0  0  0  0
  3  2  1  0  0  0  0
 12 13  2  0  0  0  0
 24 28  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 13  8  1  0  0  0  0
 27 29  1  0  0  0  0
  4  5  2  0  0  0  0
 26 30  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2010-M651-s001

>  <DOI>
10.3390/M651

$$$$

File : molbank-2010-M651-s001-mod.mol

 30 33  0  0  0  0  0  0  0  0999 V2000
   -0.0187    1.5258    0.0104 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.7188    2.0112   -1.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2505    3.3745   -1.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6184    3.9697    0.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0786    5.1944   -0.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0222    5.4058   -1.5013 N   0  0  3  0  0  0  0  0  0  0  0  0
   -1.5257    4.3184   -2.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4233    3.1819    1.3495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6911    1.9952    1.2719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5580    1.2227    2.4152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1134    1.6328    3.6105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8138    2.8235    3.6885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9733    3.5969    2.5569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8333    1.3075   -2.2216 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4229    2.0383   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4424    6.6401   -2.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2718    7.5846   -2.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4385    7.5443   -3.3649 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6351    8.4085   -3.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8775    9.3189   -2.4322 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0385    9.3567   -1.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0366    8.4935   -1.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9627   10.1941   -2.5180 N   0  0  3  0  0  0  0  0  0  0  0  0
    2.2169   11.1535   -1.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1399   10.5180   -0.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3201   11.1076   -4.7583 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8468   10.1525   -3.6854 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4081   11.0564   -6.1951 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4527   11.6988    0.9273 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2 14  2  0  0  0  0
  5  6  1  0  0  0  0
  1 15  1  0  0  0  0
  6  7  1  0  0  0  0
  1 16  1  0  0  0  0
  7  3  2  0  0  0  0
  6 17  1  0  0  0  0
  3  4  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
  8  9  2  0  0  0  0
 19 20  1  0  0  0  0
  1  9  1  0  0  0  0
 20 21  2  0  0  0  0
  9 10  1  0  0  0  0
 21 22  1  0  0  0  0
  1  2  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 10 11  2  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
  8  4  1  0  0  0  0
 11 12  1  0  0  0  0
  3  2  1  0  0  0  0
 12 13  2  0  0  0  0
 24 28  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 13  8  1  0  0  0  0
 27 29  1  0  0  0  0
  4  5  2  0  0  0  0
 26 30  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2010-M651-s001-mod

>  <DOI>
10.3390/M651

$$$$

File : molbank-2010-M650-s001.mol

 22 24  0  0  0  0  0  0  0  0999 V2000
    4.0291   -6.4042    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.7375   -6.4042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9568   -5.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3833   -5.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8099   -5.7326    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6132   -6.9775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9087   -6.9039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6310   -5.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1357   -5.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1523   -5.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8260   -5.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9756   -5.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4463   -4.6068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7746   -4.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9912   -4.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3177   -4.6065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7918   -5.0820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9439   -5.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6172   -5.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1690   -3.9139    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.6943   -3.4388    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4948   -3.6965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0  0  0  0
  1  2  1  0  0  0  0
 11 12  2  0  0  0  0
  1  6  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
  6  7  2  0  0  0  0
  9 15  2  0  0  0  0
  2  3  2  0  0  0  0
 15 16  1  0  0  0  0
  3  8  1  0  0  0  0
 16 17  2  0  0  0  0
  3  4  1  0  0  0  0
 17 18  1  0  0  0  0
  5  9  1  0  0  0  0
 18 19  2  0  0  0  0
 19  9  1  0  0  0  0
  4  5  1  0  0  0  0
 16 20  1  0  0  0  0
  8 10  2  0  0  0  0
 20 21  1  0  0  0  0
  5  1  1  0  0  0  0
 20 22  2  0  0  0  0
M  CHG  2  20   1  21  -1
M  END
>  <MOL_ID>
molbank-2010-M650-s001

>  <DOI>
10.3390/M650

$$$$

File : molbank-2010-M650-s001-mod.mol

 22 24  0  0  0  0  0  0  0  0999 V2000
   -0.0168    1.3892    0.0097 N   0  0  3  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1662   -0.5464    0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2244    0.5335    0.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4156    1.8458    0.0319 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.0687    2.1880    0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1798    1.7014   -0.0101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4309   -1.9973    0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7026    2.6403    1.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7451   -2.4708    0.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9852   -3.8290   -0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9281   -4.7217   -0.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6238   -4.2598   -0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3687   -2.9043   -0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5882    3.7005    1.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8515    4.4293    2.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2295    4.0975    3.5696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3443    3.0364    3.6139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0844    2.3050    2.4702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7992    5.5654    2.3333 N   0  3  0  0  0  0  0  0  0  0  0  0
   -4.3471    5.8581    1.2856 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.0312    6.2075    3.3420 O   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0  0  0  0
  1  2  1  0  0  0  0
 11 12  2  0  0  0  0
  1  6  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
  6  7  2  0  0  0  0
  9 15  2  0  0  0  0
  2  3  2  0  0  0  0
 15 16  1  0  0  0  0
  3  8  1  0  0  0  0
 16 17  2  0  0  0  0
  3  4  1  0  0  0  0
 17 18  1  0  0  0  0
  5  9  1  0  0  0  0
 18 19  2  0  0  0  0
 19  9  1  0  0  0  0
  4  5  1  0  0  0  0
 16 20  1  0  0  0  0
  8 10  2  0  0  0  0
 20 21  1  0  0  0  0
  5  1  1  0  0  0  0
 20 22  2  0  0  0  0
M  CHG  2  20   1  21  -1
M  END
>  <MOL_ID>
molbank-2010-M650-s001-mod

>  <DOI>
10.3390/M650

$$$$

File : molbank-2010-M649-s001.mol

 26 29  0  0  0  0  0  0  0  0  1 V2000
   13.0796  -11.1928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0796  -12.5047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3273  -12.9101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0984  -11.8487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3273  -10.7874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3273   -9.4754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3273  -14.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5352   -7.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2233   -7.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5673   -8.8195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2233   -9.9556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5352   -9.9556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1912   -8.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5352  -13.7418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2233  -13.7418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5673  -14.8780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2233  -16.0141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5352  -16.0141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1912  -14.8780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0944  -13.3914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0663  -12.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3782  -12.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0342  -11.8487    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3782  -10.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0663  -10.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4104  -11.8487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  5  6  1  0  0  0  0
  3  7  1  0  0  0  0
  6 13  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13  8  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 14  2  0  0  0  0
  4 26  1  0  0  0  0
  4 20  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2010-M649-s001

>  <DOI>
10.3390/M649

$$$$

File : molbank-2010-M649-s001-mod.mol

 26 29  0  0  0  0  0  0  0  0  1 V2000
    0.3455    1.6342    0.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2566    0.0972    0.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5991   -0.3653   -0.1579 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5124    0.7402    0.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7340    1.9681   -0.0751 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2392    3.1155    0.6906 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9657   -1.6144    0.5227 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6246    5.1901   -0.5942 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7929    6.2765   -0.7892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2446    6.4817   -0.0016 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5301    5.6673    0.9956 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2565    4.5602    1.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3562    4.3116    0.4444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0266   -3.1452    0.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6841   -4.2049   -0.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1424   -4.8504   -1.2279 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0376   -4.5158   -1.7122 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7537   -3.4667   -1.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2164   -2.7643   -0.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7449    0.6890    1.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0066    0.4888    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1431    0.4552   -0.7753 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0650    0.6178   -2.0816 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9111    0.8172   -2.6879 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7326    0.8631   -1.9674 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7749    0.6964   -0.5916 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  5  6  1  0  0  0  0
  3  7  1  0  0  0  0
  6 13  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13  8  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 14  2  0  0  0  0
  4 26  1  0  0  0  0
  4 20  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2010-M649-s001-mod

>  <DOI>
10.3390/M649

$$$$

File : molbank-2010-M648-s001.mol

 13 14  0  0  0  0  0  0  0  0  1 V2000
   15.9047  -10.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8953  -12.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0921   -9.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0730  -13.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2699  -10.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2603  -12.2630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9037   -9.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1294  -11.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8882  -12.9371    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.5610   -7.5482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2283  -11.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2694  -13.0764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2858   -9.4414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  1  1  0  0  0  0
  2  1  2  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
  9  2  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2010-M648-s001

>  <DOI>
10.3390/M648

$$$$

File : molbank-2010-M648-s001-mod.mol

 13 14  0  0  0  0  0  0  0  0  1 V2000
   -0.0186    1.5191    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1630    2.2402    0.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5547    1.6362    0.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3687   -0.5182    0.4451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4590    0.1680   -0.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1293    2.2890    0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8984    3.6315    0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8344    3.9158    0.0353 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5144    1.6955   -0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9296    4.6706    0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1056    4.3604   -0.0043 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5755    5.9723    0.0196 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  1  1  0  0  0  0
  2  1  2  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
  9  2  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2010-M648-s001-mod

>  <DOI>
10.3390/M648

$$$$

File : molbank-2010-M647-s002.mol

 22 22  0  0  0  0  0  0  0  0999 V2000
   -3.5717    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5717    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8572   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1428    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1428    1.0312    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.8572    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8572   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1428   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4283   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4283   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7138    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4283    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7151    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1440    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4296    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1440    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2862   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8572    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2862    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5717    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3951   -0.3053    0.0000 I   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  3  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  4  1  0
 11 12  1  0
 12  5  1  0
 13 14  1  0
 14 11  1  0
 15 16  1  0
 16 13  1  0
 15 17  2  0
  2 18  1  0
 15 19  1  0
 19 21  1  0
 20 21  1  0
M  CHG  2   5   1  22  -1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  19  20  21
M  SBL   1  1  20
M  SMT   1 OEt
M  SBV   1 20   -6.9497    5.8987
M  END
>  <MOL_ID>
molbank-2010-M647-s002

>  <DOI>
10.3390/M647

$$$$

File : molbank-2010-M647-s002-mod.mol

 22 22  0  0  0  0  0  0  0  0999 V2000
   -0.0164    1.3616    0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2521   -0.6513   -0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4318    0.1333   -0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3437    1.4672   -0.0120 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.1814    2.0732    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3501   -2.0521   -0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5776   -2.6405   -0.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7394   -1.8709   -0.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6812   -0.5114   -0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0524    2.4493   -1.4602 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5706    2.2677   -0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8155    3.4669   -2.9087 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3337    3.2853   -1.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5714    4.4818   -4.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0968    4.3029   -2.9165 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9486    3.9909   -5.2473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2800   -0.7960    0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6859    5.1864   -4.5868 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3661    6.1471   -6.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0834    5.3176   -5.9772 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3661   11.1471    5.0105 I   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  3  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  4  1  0
 11 12  1  0
 12  5  1  0
 13 14  1  0
 14 11  1  0
 15 16  1  0
 16 13  1  0
 15 17  2  0
  2 18  1  0
 15 19  1  0
 19 21  1  0
 20 21  1  0
M  CHG  2   5   1  22  -1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  19  20  21
M  SBL   1  1  20
M  SMT   1 OEt
M  SBV   1 20   -6.9497    5.8987
M  END
>  <MOL_ID>
molbank-2010-M647-s002-mod

>  <DOI>
10.3390/M647

$$$$

File : molbank-2009-M646-s001.mol

 31 33  0  0  0  0  0  0  0  0999 V2000
   -0.7145    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.0312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  3  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 10 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 12 19  1  0
  8 20  1  0
 11 21  1  0
  9 22  1  0
  6 23  1  0
 16 24  1  0
 19 25  1  0
 20 26  1  0
 25 27  1  0
 26 28  1  0
 23 29  1  0
 19 30  2  0
 20 31  2  0
M  END
>  <MOL_ID>
molbank-2009-M646-s001

>  <DOI>
10.3390/M646

$$$$

File : molbank-2009-M646-s001-mod.mol

 31 33  0  0  0  0  0  0  0  0999 V2000
    0.2396    1.1300    1.8168 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1954   -0.0416    1.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3288   -0.8239    0.9629 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5089   -0.4359    1.5700 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5581    0.7346    2.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4224    1.5215    2.4269 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2777   -2.1018    0.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2628   -2.0187   -0.9654 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4344   -2.6761   -0.9249 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7650   -3.4542    0.1534 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7956   -3.8685    1.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5980   -3.2600    1.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0979   -3.8267    0.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6056   -4.9665   -0.2483 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9214   -5.3311   -0.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7333   -4.5627    0.7732 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2308   -3.4275    1.3825 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9175   -3.0543    1.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6178   -3.7196    1.9775 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9503   -1.2315   -2.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0755   -5.0208    1.9586 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3956   -2.5565   -2.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4684    2.6737    3.1461 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1686   -4.9635    0.9973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6263   -3.1974    1.9500 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7340   -0.6569   -2.2059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5656   -3.7086    2.8979 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4870    0.1245   -3.3766 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2611    3.4335    3.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8963   -4.5859    2.7854 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7782   -1.0725   -2.9758 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  3  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 10 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 12 19  1  0
  8 20  1  0
 11 21  1  0
  9 22  1  0
  6 23  1  0
 16 24  1  0
 19 25  1  0
 20 26  1  0
 25 27  1  0
 26 28  1  0
 23 29  1  0
 19 30  2  0
 20 31  2  0
M  END
>  <MOL_ID>
molbank-2009-M646-s001-mod

>  <DOI>
10.3390/M646

$$$$

File : molbank-2009-M645-s001.mol

 19 20  0  0  0  0  0  0  0  0999 V2000
   -1.4286    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7141   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7141    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7141    2.4746    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7141   -0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286   -1.2371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286   -2.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7141   -2.4746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003   -2.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003   -1.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1427   -2.4744    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286   -1.2371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1427   -0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  3  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 12 14  1  0
 13 15  1  0
 10 16  2  0
 15 17  2  0
 15 18  1  0
 18 19  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  18  19
M  SBL   1  1  19
M  SMT   1 OMe
M  SCL   1
M  SBV   1  19   -0.7141    0.4123
M  END
>  <MOL_ID>
molbank-2009-M645-s001

>  <DOI>
10.3390/M645

$$$$

File : molbank-2009-M645-s001-mod.mol

 19 20  0  0  0  0  0  0  0  0999 V2000
   -0.0167    1.3780    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2084   -0.6790   -0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3963    0.0280   -0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3782    1.4101   -0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1715    2.0856    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1436    4.1804    0.0136 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.2285   -2.1859   -0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2990   -2.6213   -0.9327 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2807   -3.4039   -0.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3097   -3.7928    0.8381 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -3.4416    1.7575 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3173   -2.6589    1.4169 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4906   -3.9349    3.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3372   -2.2938    2.3687 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5314   -3.9181   -1.4927 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4286   -2.6857    3.5171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6995   -1.5108    2.0035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6521   -1.1814    3.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  3  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 12 14  1  0
 13 15  1  0
 10 16  2  0
 15 17  2  0
 15 18  1  0
 18 19  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  18  19
M  SBL   1  1  19
M  SMT   1 OMe
M  SCL   1
M  SBV   1  19   -0.7141    0.4123
M  END
>  <MOL_ID>
molbank-2009-M645-s001-mod

>  <DOI>
10.3390/M645

$$$$

File : molbank-2009-M644-s001.mol

 18 19  0  0  0  0  0  0  0  0999 V2000
    1.4333   -2.3500    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    2.1026   -1.8675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8458   -1.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0208   -1.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7640   -1.8675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4333   -3.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7165   -3.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7162   -4.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4312   -4.8232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1480   -4.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1448   -3.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5362   -0.4116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2843   -0.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3305   -0.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1510   -0.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6357    0.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4562    0.0842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2998    0.9237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  2  0  0  0  0
  3  4  1  0  0  0  0
  9 10  1  0  0  0  0
  5  1  1  0  0  0  0
 10 11  2  0  0  0  0
 11  6  1  0  0  0  0
  4 12  1  0  0  0  0
  1  6  1  0  0  0  0
 12 13  1  0  0  0  0
  4  5  2  0  0  0  0
  3 14  1  0  0  0  0
  6  7  2  0  0  0  0
 14 15  2  0  0  0  0
  2  3  2  0  0  0  0
 15 16  1  0  0  0  0
  7  8  1  0  0  0  0
 16 17  2  0  0  0  0
  1  2  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2009-M644-s001

>  <DOI>
10.3390/M644

$$$$

File : molbank-2009-M644-s001-mod.mol

 18 19  0  0  0  0  0  0  0  0999 V2000
   -0.0169    1.3933    0.0097 N   0  0  3  0  0  0  0  0  0  0  0  0
   -1.2881    1.8274    0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1128    0.7131    0.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2269   -0.4535    0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1168    2.2158    0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9743    3.5971    0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0942    4.4053    0.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3564    3.8405    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5016    2.4653   -0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3857    1.6516   -0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6093   -1.7568    0.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5702   -2.7377   -0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5778    0.7041    0.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2639    1.8758    0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6684    1.8671    0.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2824    2.9156    0.0495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2026    0.9285    0.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  2  0  0  0  0
  3  4  1  0  0  0  0
  9 10  1  0  0  0  0
  5  1  1  0  0  0  0
 10 11  2  0  0  0  0
 11  6  1  0  0  0  0
  4 12  1  0  0  0  0
  1  6  1  0  0  0  0
 12 13  1  0  0  0  0
  4  5  2  0  0  0  0
  3 14  1  0  0  0  0
  6  7  2  0  0  0  0
 14 15  2  0  0  0  0
  2  3  2  0  0  0  0
 15 16  1  0  0  0  0
  7  8  1  0  0  0  0
 16 17  2  0  0  0  0
  1  2  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2009-M644-s001-mod

>  <DOI>
10.3390/M644

$$$$

File : molbank-2009-M643-s001.mol

 42 45  0  0  0  0  0  0  0  0999 V2000
    3.9902   -2.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9891   -3.0482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7039   -3.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4203   -3.0477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4175   -2.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7021   -1.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7037   -4.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9894   -4.6956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9888   -5.5198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7037   -5.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4207   -5.5165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4177   -4.6937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2757   -1.8085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2740   -5.9318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5599   -5.5187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5613   -2.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5648   -4.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8515   -4.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1357   -4.6938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1378   -5.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8517   -5.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8468   -1.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1330   -2.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1327   -3.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8523   -3.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5632   -3.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4167   -3.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2958   -3.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0083   -3.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7208   -3.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4333   -3.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1458   -3.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8583   -3.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5708   -3.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4208   -4.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2917   -4.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0042   -4.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7167   -4.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4292   -4.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1417   -4.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8542   -4.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5667   -4.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  2  0  0  0  0
 20 21  2  0  0  0  0
 21 15  1  0  0  0  0
  2  3  1  0  0  0  0
 16 22  2  0  0  0  0
 10 11  1  0  0  0  0
 22 23  1  0  0  0  0
  5  6  2  0  0  0  0
 23 24  2  0  0  0  0
 11 12  2  0  0  0  0
 24 25  1  0  0  0  0
 12  7  1  0  0  0  0
 25 26  2  0  0  0  0
 26 16  1  0  0  0  0
  6  1  1  0  0  0  0
 24 27  1  0  0  0  0
  1 13  1  0  0  0  0
 27 28  1  0  0  0  0
  1  2  2  0  0  0  0
 28 29  1  0  0  0  0
  9 14  1  0  0  0  0
 29 30  1  0  0  0  0
  3  7  1  0  0  0  0
 30 31  1  0  0  0  0
 14 15  1  0  0  0  0
 31 32  1  0  0  0  0
  3  4  2  0  0  0  0
 32 33  1  0  0  0  0
 13 16  1  0  0  0  0
 33 34  1  0  0  0  0
  7  8  2  0  0  0  0
 19 35  1  0  0  0  0
 15 17  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 17 18  1  0  0  0  0
 37 38  1  0  0  0  0
  8  9  1  0  0  0  0
 38 39  1  0  0  0  0
 18 19  2  0  0  0  0
 39 40  1  0  0  0  0
  4  5  1  0  0  0  0
 40 41  1  0  0  0  0
 19 20  1  0  0  0  0
 41 42  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2009-M643-s001

>  <DOI>
10.3390/M643

$$$$

File : molbank-2009-M643-s001-mod.mol

 42 45  0  0  0  0  0  0  0  0999 V2000
   -0.2190    0.7482   -0.3976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4049    1.4697   -0.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6094    0.7793   -0.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6297   -0.5479   -0.2357 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5228   -1.2581   -0.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2891   -0.6435   -0.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8837    1.5333   -0.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0878    0.8429   -0.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2732    1.5643    0.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2031    2.9560    0.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9699    3.5707   -0.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8634    2.8605   -0.1162 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9770    1.3845   -0.4834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4692    0.9280    0.1422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4646   -0.4259    0.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1047    0.6263   -0.4810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9859   -1.0219    1.4169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9876   -2.3982    1.5354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4654   -3.1818    0.5011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9425   -2.5903   -0.6540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9439   -1.2144   -0.7772 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4765   -0.0698   -1.6222 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6264   -0.8353   -1.6190 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4063   -0.9086   -0.4796 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0380   -0.2160    0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8893    0.5513    0.6609 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6597   -1.7454   -0.4786 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8454   -0.8882   -0.9261 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1179   -1.7377   -0.9251 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3036   -0.8806   -1.3726 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5762   -1.7301   -1.3716 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7619   -0.8730   -1.8191 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0344   -1.7224   -1.8181 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2201   -0.8653   -2.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4655   -4.6830    0.6329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7885   -5.1406    1.2504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7887   -6.6647    1.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1116   -7.1223    2.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1118   -8.6465    2.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4348   -9.1041    2.7530 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4349  -10.6282    2.8868 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7579  -11.0858    3.5042 C   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  2  0  0  0  0
 20 21  2  0  0  0  0
 21 15  1  0  0  0  0
  2  3  1  0  0  0  0
 16 22  2  0  0  0  0
 10 11  1  0  0  0  0
 22 23  1  0  0  0  0
  5  6  2  0  0  0  0
 23 24  2  0  0  0  0
 11 12  2  0  0  0  0
 24 25  1  0  0  0  0
 12  7  1  0  0  0  0
 25 26  2  0  0  0  0
 26 16  1  0  0  0  0
  6  1  1  0  0  0  0
 24 27  1  0  0  0  0
  1 13  1  0  0  0  0
 27 28  1  0  0  0  0
  1  2  2  0  0  0  0
 28 29  1  0  0  0  0
  9 14  1  0  0  0  0
 29 30  1  0  0  0  0
  3  7  1  0  0  0  0
 30 31  1  0  0  0  0
 14 15  1  0  0  0  0
 31 32  1  0  0  0  0
  3  4  2  0  0  0  0
 32 33  1  0  0  0  0
 13 16  1  0  0  0  0
 33 34  1  0  0  0  0
  7  8  2  0  0  0  0
 19 35  1  0  0  0  0
 15 17  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 17 18  1  0  0  0  0
 37 38  1  0  0  0  0
  8  9  1  0  0  0  0
 38 39  1  0  0  0  0
 18 19  2  0  0  0  0
 39 40  1  0  0  0  0
  4  5  1  0  0  0  0
 40 41  1  0  0  0  0
 19 20  1  0  0  0  0
 41 42  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2009-M643-s001-mod

>  <DOI>
10.3390/M643

$$$$

File : molbank-2006-M521-s001.mol

 61 71  0  0  0  0  0  0  0  0999 V2000
   -2.8622   -1.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3011   -2.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5435   -1.6460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6672   -0.8858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4882   -0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2780    2.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8585    1.4168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5010    0.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7118    0.8705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5431    1.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8750   -0.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2105    1.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6494    2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1085    1.6751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0451    0.8566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8073    0.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8145    2.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6852   -2.0365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2366   -1.4754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8491   -0.6882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0309   -0.8710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1086   -1.6628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8080   -2.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2235    0.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8147    2.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6997   -0.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8066   -2.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0484    0.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1002    3.2869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1002    4.1119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8147    4.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5292    4.1119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5292    3.2869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1300    0.6359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9548    0.6152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3492   -0.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9189   -0.8133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0941   -0.7926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5214   -3.2864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5214   -4.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8066   -4.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0917   -4.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0917   -3.2864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4616   -0.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2866   -0.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6984    0.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2866    0.7449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4616    0.7449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5234    0.0308    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6992   -1.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5242   -1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2869   -2.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4619   -2.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0496   -2.8272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4619   -3.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2869   -3.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6991   -2.8272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3492   -1.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9359   -0.6837    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.9359    0.7452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8811    0.0411    0.0000 Zn  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  1  5  1  0
  5 11  2  0
  3 23  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  6 10  2  0
 10 17  1  0
  8 11  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 12 16  1  0
 16 24  1  0
 14 17  2  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 18 22  1  0
 22 23  2  0
 20 24  2  0
 17 25  1  0
 11 26  1  0
 23 27  1  0
 24 28  1  0
 25 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 25  1  0
 26 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 26  1  0
 27 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 27  1  0
 28 44  2  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 48 28  1  0
 46 49  1  0
 45 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  2  0
 57 52  1  0
 51 58  3  0
 49 59  1  0
 49 60  2  0
  9 61  1  0
 61 21  1  0
M  CHG  2  49   1  59  -1
M  END
>  <MOL_ID>
molbank-2006-M521-s001

>  <DOI>
10.3390/M521

$$$$

File : molbank-2006-M521-s001-mod.mol

 61 71  0  0  0  0  0  0  0  0999 V2000
   -2.8622   -1.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3011   -2.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5435   -1.6460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6672   -0.8858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4882   -0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2780    2.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8585    1.4168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5010    0.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7118    0.8705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5431    1.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8750   -0.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2105    1.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6494    2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1085    1.6751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0451    0.8566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8073    0.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8145    2.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6852   -2.0365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2366   -1.4754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8491   -0.6882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0309   -0.8710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1086   -1.6628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8080   -2.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2235    0.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8147    2.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6997   -0.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8066   -2.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0484    0.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1002    3.2869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1002    4.1119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8147    4.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5292    4.1119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5292    3.2869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1300    0.6359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9548    0.6152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3492   -0.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9189   -0.8133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0941   -0.7926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5214   -3.2864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5214   -4.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8066   -4.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0917   -4.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0917   -3.2864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4616   -0.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2866   -0.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6984    0.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2866    0.7449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4616    0.7449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5234    0.0308    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6992   -1.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5242   -1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2869   -2.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4619   -2.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0496   -2.8272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4619   -3.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2869   -3.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6991   -2.8272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3492   -1.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9359   -0.6837    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.9359    0.7452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8811    0.0411    0.0000 Zn  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  1  5  1  0
  5 11  2  0
  3 23  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  6 10  2  0
 10 17  1  0
  8 11  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 12 16  1  0
 16 24  1  0
 14 17  2  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 18 22  1  0
 22 23  2  0
 20 24  2  0
 17 25  1  0
 11 26  1  0
 23 27  1  0
 24 28  1  0
 25 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 25  1  0
 26 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 26  1  0
 27 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 27  1  0
 28 44  2  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 48 28  1  0
 46 49  1  0
 45 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  2  0
 57 52  1  0
 51 58  3  0
 49 59  1  0
 49 60  2  0
  9 61  1  0
 61 21  1  0
M  CHG  2  49   1  59  -1
M  END
>  <MOL_ID>
molbank-2006-M521-s001-mod

>  <DOI>
10.3390/M521

$$$$

File : molbank-2006-M520-s002.mol

 13 13  0  0  0  0  0  0  0  0999 V2000
   -1.8102    0.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9852    0.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7303    0.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3977    1.3453    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0652    0.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5003   -0.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8359   -1.3453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3202   -0.5054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0543    1.1153    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6674    0.5633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4521    0.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4959   -0.2437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0652    0.2662    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  1  2  0
  2  6  1  0
  6  7  2  0
  6  8  1  0
  3  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 11 13  1  0
M  END
>  <MOL_ID>
molbank-2006-M520-s002

>  <DOI>
10.3390/M520

$$$$

File : molbank-2006-M520-s002-mod.mol

 13 13  0  0  0  0  0  0  0  0999 V2000
   -0.0176    1.4443    0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2793   -0.5168   -0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4307    0.7399   -0.0172 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1920    1.9822    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1632   -0.8036    0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0690   -2.0144    0.0023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5228   -0.1537    0.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5862   -1.8664   -0.0224 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8737   -2.2646   -0.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2079   -3.7340   -0.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633   -1.4403   -0.0417 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1606   -3.9619   -0.0674 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  1  2  0
  2  6  1  0
  6  7  2  0
  6  8  1  0
  3  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 11 13  1  0
M  END
>  <MOL_ID>
molbank-2006-M520-s002-mod

>  <DOI>
10.3390/M520

$$$$

File : molbank-2006-M520-s001.mol

 23 25  0  0  0  0  0  0  0  0999 V2000
   -2.9509    0.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1259    0.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8710    1.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5384    1.5956    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2058    1.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6410   -0.3413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9765   -1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0863    1.3657    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4733    0.8136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3114    1.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6448    0.0067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9245    0.5165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8382   -0.3039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5919   -0.6395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1439   -0.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7314    0.6881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1238   -0.7164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0670    1.4417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8468   -1.4241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6538   -1.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2058   -0.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9509   -0.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8205   -0.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  1  2  0
  2  6  1  0
  6  7  2  0
  3  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 12  1  0
 13 17  2  0
 16 18  2  0
 14 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 15  1  0
  6 23  1  0
M  END
>  <MOL_ID>
molbank-2006-M520-s001

>  <DOI>
10.3390/M520

$$$$

File : molbank-2006-M520-s001-mod.mol

 23 25  0  0  0  0  0  0  0  0999 V2000
   -0.0176    1.4443    0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2793   -0.5168   -0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4307    0.7399   -0.0172 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1920    1.9822    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1632   -0.8036    0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0690   -2.0144    0.0023 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5862   -1.8664   -0.0224 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8737   -2.2646   -0.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2079   -3.7340   -0.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633   -1.4403   -0.0417 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6630   -3.9038   -0.0623 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4298   -3.9973    1.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8380   -4.1601    0.6200 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8242   -4.1534   -0.7894 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4075   -3.9925   -1.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0319   -3.9544    2.1857 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9869   -3.9413   -2.3173 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0387   -4.3028    1.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2185   -4.4379    0.5818 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2051   -4.4308   -0.8004 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0114   -4.2894   -1.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5228   -0.1537    0.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  1  2  0
  2  6  1  0
  6  7  2  0
  3  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 12  1  0
 13 17  2  0
 16 18  2  0
 14 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 15  1  0
  6 23  1  0
M  END
>  <MOL_ID>
molbank-2006-M520-s001-mod

>  <DOI>
10.3390/M520

$$$$

File : molbank-2006-M519-s001.mol

 56 58  0  0  0  0  0  0  0  0999 V2000
   -3.5059    1.8459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6809    1.8459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2684    2.5604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9184    1.1315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2684    1.1315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3309    0.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3309   -0.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9184   -1.1225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5018    1.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3268    1.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7393    1.0004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7393    2.4293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5059   -1.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6809   -1.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2684   -2.5514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2684   -1.1225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5539   -1.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5539    1.5440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5018   -1.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3268   -1.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7393   -2.4203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7393   -0.9914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7347    2.3616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7347    1.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0203    1.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6942    1.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6942    2.3616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0203    2.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6935   -1.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6935   -2.3616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0210   -2.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7355   -2.3616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7355   -1.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0210   -1.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5059    1.8570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6809    1.8570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2684    2.5715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9184    1.1426    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2684    1.1426    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3309    0.4281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3309   -0.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9184   -1.1114    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5018    1.7259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3268    1.7259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7393    1.0115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7393    2.4404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5059   -1.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6809   -1.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2684   -2.5403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2684   -1.1114    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5539   -1.5239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5539    1.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5018   -1.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3268   -1.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7393   -2.4092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7393   -0.9803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  1  4  1  0
  2  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  4  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
  8 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
  5 18  1  0
  8 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 29  1  0
 18 24  1  0
 17 29  1  0
 35 36  1  0
 36 37  2  0
 35 38  1  0
 36 39  1  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 38 43  1  0
 43 44  1  0
 44 45  1  0
 44 46  2  0
 42 47  1  0
 47 48  1  0
 48 49  2  0
 48 50  1  0
 50 51  1  0
 39 52  1  0
 42 53  1  0
 53 54  1  0
 54 55  1  0
 54 56  2  0
 52 26  1  0
 51 33  1  0
M  END
>  <MOL_ID>
molbank-2006-M519-s001

>  <DOI>
10.3390/M519

$$$$

File : molbank-2006-M519-s001-mod.mol

 56 58  0  0  0  0  0  0  0  0999 V2000
   -1.3578    1.1587   -0.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7952   -0.2673   -0.3915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1997   -0.9851   -1.1668 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1052    1.2392   -0.2939 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8680   -0.7435    0.3035 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5256    2.5272   -0.8615 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8587    2.9404   -0.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8870    4.3989   -0.0630 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7430    1.0045    1.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3582    2.1061    1.9620 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9106    2.1592    3.1843 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4475    2.9416    1.6264 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8604    4.7627    1.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2238    6.2160    1.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8105    6.7939    0.6235 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8904    6.8779    2.6549 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2505    8.3076    2.7136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2036   -2.1638    0.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0555    4.9841   -0.7340 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2973    4.6803    0.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5019    5.0402   -0.4064 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2087    4.1127    1.1268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3446   -3.4304    0.2732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4676   -2.5047    0.8108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7523   -1.9098    2.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9069   -2.2466    2.7071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7820   -3.1722    2.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4995   -3.7647    0.9532 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0862    8.8137    4.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0877    9.5578    4.7200 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9235   10.0327    6.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7587    9.7655    6.7001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7574    9.0229    6.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9220    8.5419    4.8195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5419    1.9308    5.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0569    0.5213    5.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7963    0.0610    5.9781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3492    2.2456    6.6836 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6830   -0.2324    4.0593 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5515    3.6783    6.9345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4285    4.2010    7.8327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9835    5.5140    7.3466 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2358    1.4330    7.5273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6697    1.6861    7.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6647    1.1173    7.8375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9237    2.4010    6.1985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5312    5.5269    7.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0040    6.9196    7.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5124    7.6360    8.1814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9533    7.3683    6.6062 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5156    8.7527    6.8602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2073   -1.6139    4.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7106    5.8989    6.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1648    6.1155    6.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0456    6.3694    5.4800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5378    6.0606    7.6084 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  1  4  1  0
  2  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  4  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
  8 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
  5 18  1  0
  8 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 29  1  0
 18 24  1  0
 17 29  1  0
 35 36  1  0
 36 37  2  0
 35 38  1  0
 36 39  1  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 38 43  1  0
 43 44  1  0
 44 45  1  0
 44 46  2  0
 42 47  1  0
 47 48  1  0
 48 49  2  0
 48 50  1  0
 50 51  1  0
 39 52  1  0
 42 53  1  0
 53 54  1  0
 54 55  1  0
 54 56  2  0
 52 26  1  0
 51 33  1  0
M  END
>  <MOL_ID>
molbank-2006-M519-s001-mod

>  <DOI>
10.3390/M519

$$$$

File : molbank-2006-M518-s002.mol

 23 26  0  0  0  0  0  0  0  0999 V2000
   -3.5724   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  1  0
 11 12  1  0
  9 13  1  0
 13 14  2  0
 12 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 12  1  0
 16 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 17  1  0
M  END
>  <MOL_ID>
molbank-2006-M518-s002

>  <DOI>
10.3390/M518

$$$$

File : molbank-2006-M518-s002-mod.mol

 23 26  0  0  0  0  0  0  0  0999 V2000
   -0.0173    1.3878   -0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0018   -0.0049   -0.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1777   -0.6918   -0.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3961    0.0079   -0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3747    1.4262   -0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1425    2.1018   -0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5612   -0.6501   -0.0419 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7139   -0.0149   -0.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7733    1.4016   -0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5892    2.1331   -0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2119   -0.9425   -0.0605 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5630   -2.5740    0.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0693    2.0892   -0.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1128    3.3014   -0.0292 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3431   -3.3263   -1.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8263   -4.6261   -0.9227 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5393   -5.1433    0.3655 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7757   -4.3481    1.5009 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2814   -3.0951    1.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5878   -5.4246   -2.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0859   -6.6800   -1.9004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8033   -7.1883   -0.6338 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0219   -6.4443    0.4848 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  1  0
 11 12  1  0
  9 13  1  0
 13 14  2  0
 12 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 12  1  0
 16 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 17  1  0
M  END
>  <MOL_ID>
molbank-2006-M518-s002-mod

>  <DOI>
10.3390/M518

$$$$

File : molbank-2006-M518-s001.mol

 24 27  0  0  0  0  0  0  0  0999 V2000
   -3.2151   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  1  0
 11 12  1  0
  9 13  1  0
 13 14  2  0
 12 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 12  1  0
 16 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 17  1  0
  1 24  1  0
M  END
>  <MOL_ID>
molbank-2006-M518-s001

>  <DOI>
10.3390/M518

$$$$

File : molbank-2006-M518-s001-mod.mol

 24 27  0  0  0  0  0  0  0  0999 V2000
   -0.0173    1.3878   -0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0018   -0.0049   -0.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1777   -0.6918   -0.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3961    0.0079   -0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3747    1.4262   -0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1425    2.1018   -0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5612   -0.6501   -0.0419 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7139   -0.0149   -0.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7733    1.4016   -0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5892    2.1331   -0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2119   -0.9425   -0.0605 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5630   -2.5740    0.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0693    2.0892   -0.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1128    3.3014   -0.0292 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3431   -3.3263   -1.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8263   -4.6261   -0.9227 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5393   -5.1433    0.3655 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7757   -4.3481    1.5009 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2814   -3.0951    1.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5878   -5.4246   -2.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0859   -6.6800   -1.9004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8033   -7.1883   -0.6338 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0219   -6.4443    0.4848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3378    2.1138    0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  1  0
 11 12  1  0
  9 13  1  0
 13 14  2  0
 12 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 12  1  0
 16 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 17  1  0
  1 24  1  0
M  END
>  <MOL_ID>
molbank-2006-M518-s001-mod

>  <DOI>
10.3390/M518

$$$$

File : molbank-2006-M517-s001.mol

 22 24  0  0  0  0  0  0  0  0999 V2000
   -2.3060   -1.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3060   -2.3760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5915   -2.7885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8770   -2.3760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8770   -1.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5915   -1.1385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0924   -2.6310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3925   -1.9635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0924   -1.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2175   -1.9635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1625   -0.5115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8770   -0.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8770    0.7260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5915    1.1385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5915    1.9635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8770    2.3760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1625    1.9635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1625    1.1385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3060    2.3760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5915    0.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5519    2.3760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1625    2.7885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  8 10  2  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 13  1  0
 15 19  1  0
 13 20  1  0
 17 21  1  0
 17 22  1  0
M  END
>  <MOL_ID>
molbank-2006-M517-s001

>  <DOI>
10.3390/M517

$$$$

File : molbank-2006-M517-s001-mod.mol

 22 24  0  0  0  0  0  0  0  0999 V2000
    0.0272    1.2212    0.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0734   -0.1620    0.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2844   -0.8253    0.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4734   -0.1068    0.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4220    1.2935    0.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1986    1.9525    0.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8011   -0.5246    0.0538 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6465    0.5200    0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8255    1.7664    0.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8587    0.4607   -0.0095 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2483    2.9944    0.0597 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6856    3.2740    0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0305    3.9861   -1.3187 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2320    5.2796   -1.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6969    6.2449   -2.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1884    6.5173   -2.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0332    5.2530   -2.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5299    4.2115   -1.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3010    5.8159   -3.7731 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5992    3.0443   -2.4457 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1665    4.6687   -3.7250 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4587    5.6606   -1.8668 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  8 10  2  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 13  1  0
 15 19  1  0
 13 20  1  0
 17 21  1  0
 17 22  1  0
M  END
>  <MOL_ID>
molbank-2006-M517-s001-mod

>  <DOI>
10.3390/M517

$$$$

File : molbank-2006-M516-s001.mol

 19 21  0  0  0  0  0  0  0  0999 V2000
   -2.6632   -1.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6632   -2.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9487   -2.5823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2343   -2.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2343   -1.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9487   -0.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4496   -2.4247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0353   -1.7573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4496   -1.0898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8603   -1.7573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1947   -0.3052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5198    0.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5198    0.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2343    1.3448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9487    0.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6632    1.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6632    2.1698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9487    2.5823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2343    2.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  8 10  2  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 14  1  0
M  END
>  <MOL_ID>
molbank-2006-M516-s001

>  <DOI>
10.3390/M516

$$$$

File : molbank-2006-M516-s001-mod.mol

 19 21  0  0  0  0  0  0  0  0999 V2000
   -0.0167    1.3797    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2003   -0.6916   -0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4039    0.0030   -0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3803    1.4041   -0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1696    2.0875    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7237   -0.4413   -0.0346 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5902    0.5862   -0.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7937    1.8488   -0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8016    0.5026   -0.0497 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2410    3.0681   -0.0222 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6843    3.3189   -0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0703    4.0129   -1.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5176    4.2644   -1.3543 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9634    4.7106   -2.6816 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4578    5.0373   -2.6317 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2030    3.8458   -2.2020 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7572    3.3996   -0.8747 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2628    3.0728   -0.9246 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  8 10  2  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 14  1  0
M  END
>  <MOL_ID>
molbank-2006-M516-s001-mod

>  <DOI>
10.3390/M516

$$$$

File : molbank-2006-M515-s001.mol

 39 41  0  0  0  0  0  0  0  0999 V2000
   -2.9131   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9131   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1987   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4842   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4842   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1987    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7697   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0553   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0553   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7697    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6592   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3737   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3737   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6592    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7697    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6276   -1.4438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3421   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6276   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0566   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9131   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0881   -1.4438    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.8026   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0881   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5171   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8026   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0553    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0553    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7697    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4842    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4842    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6592    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6592    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4842    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1987    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9131    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6276    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3421    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0566    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2202   -0.4702    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 10 15  1  0
  2 16  1  0
 16 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
 12 21  2  0
 21 22  1  0
 21 23  1  0
 22 24  1  0
 23 25  1  0
 15 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 15  1  0
 26 31  1  0
 31 32  2  0
 31 33  1  0
 34 33  1  0
 35 34  1  0
 36 35  1  0
 37 36  1  0
 38 37  1  0
M  CHG  2  21   1  39  -1
M  END
>  <MOL_ID>
molbank-2006-M515-s001

>  <DOI>
10.3390/M515

$$$$

File : molbank-2006-M515-s001-mod.mol

 39 41  0  0  0  0  0  0  0  0999 V2000
   -0.1222    0.7520    0.7204 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1234   -0.6203    0.6462 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4237   -1.1065    0.6733 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4882   -0.2251    0.7744 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2313    1.1582    0.8484 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9147    1.6327    0.8202 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7554   -0.6883    0.8020 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8240    0.1322    0.8999 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6606    1.5382    0.9793 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3625    2.0870    0.9554 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0823   -0.3995    0.9233 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2039    0.4478    1.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0309    1.8531    1.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7862    2.3834    1.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1490    3.5410    1.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9424   -1.5070    0.5447 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3167   -1.0003    0.5161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6913   -2.9482    0.4665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7322   -0.7349   -0.9323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6667   -3.5389    1.8776 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4268   -0.0716    1.0487 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.5840    0.7904    1.3016 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6177   -1.5062    0.8211 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2631    0.3632    2.6044 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4696   -1.7148   -0.4325 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7295    4.1322    2.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5318    5.5103    2.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7462    6.2870    1.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1581    5.7071   -0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3659    4.3469   -0.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5008    3.2962    3.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3194    3.3251    4.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4944    2.4980    3.9120 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2037    1.7168    5.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4333    0.8887    5.4512 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1220    0.0523    6.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3516   -0.7758    7.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0404   -1.6122    8.3153 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2631   11.2870   13.3153 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 10 15  1  0
  2 16  1  0
 16 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
 12 21  2  0
 21 22  1  0
 21 23  1  0
 22 24  1  0
 23 25  1  0
 15 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 15  1  0
 26 31  1  0
 31 32  2  0
 31 33  1  0
 34 33  1  0
 35 34  1  0
 36 35  1  0
 37 36  1  0
 38 37  1  0
M  CHG  2  21   1  39  -1
M  END
>  <MOL_ID>
molbank-2006-M515-s001-mod

>  <DOI>
10.3390/M515

$$$$

File : molbank-2006-M514-s001.mol

 21 22  0  0  0  0  0  0  0  0999 V2000
   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  1  8  1  0
  2  9  1  0
  3 10  1  0
  8 11  1  0
  9 12  1  0
 10 13  1  0
  7 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 18 21  1  0
M  END
>  <MOL_ID>
molbank-2006-M514-s001

>  <DOI>
10.3390/M514

$$$$

File : molbank-2006-M514-s001-mod.mol

 21 22  0  0  0  0  0  0  0  0999 V2000
   -0.0168    1.3881    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2153   -0.6870   -0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4056    0.0154   -0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3904    1.4142   -0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1697    2.0970    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6551    2.1652   -0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2042    2.0513    0.0189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1667   -0.6981    0.0099 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2292   -2.0469   -0.0203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1497    3.4792    0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7372   -1.0225   -1.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5089   -2.6826   -0.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6392    3.4687   -0.0137 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8159    4.1675   -0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9753    5.2645   -0.8704 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1639    5.9645   -0.8719 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1969    5.5821   -0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0459    4.4963    0.8099 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8609    3.7904    0.8257 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4926    6.3515   -0.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  1  8  1  0
  2  9  1  0
  3 10  1  0
  8 11  1  0
  9 12  1  0
 10 13  1  0
  7 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 18 21  1  0
M  END
>  <MOL_ID>
molbank-2006-M514-s001-mod

>  <DOI>
10.3390/M514

$$$$

File : molbank-2006-M513-s001.mol

 25 27  0  0  0  0  0  0  0  0999 V2000
   -1.2197    0.3675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2197   -0.4575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5052   -0.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2093   -0.4575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2093    0.3675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5052    0.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9237    0.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9341    0.7800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9341   -0.8700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5052   -1.6950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6486    0.3675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6486   -0.4575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2093   -2.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7206    0.5665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9341    1.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1373    1.5769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7248    2.2914    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6486    1.7759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1331   -0.1480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7206   -0.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8956   -0.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4831   -1.5769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8956   -2.2914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7206   -2.2914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1331   -1.5769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  1  8  1  0
  2  9  1  0
  3 10  1  0
  8 11  1  0
  9 12  1  0
 10 13  1  0
  7 14  1  0
 14 15  1  0
 15 16  1  0
 16  7  1  0
 16 17  1  0
 15 18  2  0
 14 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
M  END
>  <MOL_ID>
molbank-2006-M513-s001

>  <DOI>
10.3390/M513

$$$$

File : molbank-2006-M513-s001-mod.mol

 25 27  0  0  0  0  0  0  0  0999 V2000
   -0.0168    1.3856    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2170   -0.6787   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4050    0.0364   -0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3820    1.4185   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1757    2.0933    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6755    2.1917   -0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2031    2.0504    0.0189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1661   -0.7023    0.0099 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2408   -2.0385   -0.0203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1466    3.4783    0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7355   -1.0284   -1.2596 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5251   -2.6648   -0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6298    3.3759   -0.8802 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7848    4.1774    0.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8525    3.0754    1.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4618    3.0386    2.3607 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8491    5.3840    0.2946 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4774    3.5984   -2.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0145    3.7355   -2.6552 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4142    4.9805   -2.6336 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0723    5.1062   -2.9408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6692    3.9870   -3.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0686    2.7421   -3.2926 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2743    2.6169   -2.9895 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  1  8  1  0
  2  9  1  0
  3 10  1  0
  8 11  1  0
  9 12  1  0
 10 13  1  0
  7 14  1  0
 14 15  1  0
 15 16  1  0
 16  7  1  0
 16 17  1  0
 15 18  2  0
 14 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
M  END
>  <MOL_ID>
molbank-2006-M513-s001-mod

>  <DOI>
10.3390/M513

$$$$

File : molbank-2006-M512-s002.mol

 16 17  0  0  0  0  0  0  0  0999 V2000
   -0.9918   -0.9328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9918   -1.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2773   -2.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4372   -1.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4372   -0.9328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2773   -0.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2773   -2.9953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2773    0.3047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3901    0.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1352    1.5742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6898    1.5742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9448    0.7896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1747    2.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6201    2.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1747    0.5347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2845    2.9953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  3  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12  8  1  0
 11 13  1  0
 10 14  1  0
  9 15  2  0
 14 16  2  0
M  END
>  <MOL_ID>
molbank-2006-M512-s002

>  <DOI>
10.3390/M512

$$$$

File : molbank-2006-M512-s002-mod.mol

 16 17  0  0  0  0  0  0  0  0999 V2000
   -0.0167    1.3768    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2081   -0.6806   -0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3988    0.0226   -0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3870    1.4035   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1775    2.0861    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2247   -2.1875   -0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1620    3.4859    0.0088 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0407    4.2366    0.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5296    5.6724    0.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0375    5.5337    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3008    4.2854    0.0072 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0395    6.6594    0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0508    6.3974   -1.2061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1083    3.8478    0.0324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6257    7.3917   -1.0966 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  3  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12  8  1  0
 11 13  1  0
 10 14  1  0
  9 15  2  0
 14 16  2  0
M  END
>  <MOL_ID>
molbank-2006-M512-s002-mod

>  <DOI>
10.3390/M512

$$$$

File : molbank-2006-M512-s001.mol

 19 20  0  0  0  0  0  0  0  0999 V2000
   -0.9918   -2.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9918   -2.8464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2773   -3.2589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4372   -2.8464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4372   -2.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2773   -1.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2773   -4.0839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2773   -0.7839    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3901   -0.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1352    0.4856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6898    0.4856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9448   -0.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1747    1.1531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6201    1.1531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1747   -0.5539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2845    1.9068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4981    2.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0853    3.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1282    4.0839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  3  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12  8  1  0
 11 13  1  0
 10 14  1  0
  9 15  2  0
 14 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
M  END
>  <MOL_ID>
molbank-2006-M512-s001

>  <DOI>
10.3390/M512

$$$$

File : molbank-2006-M512-s001-mod.mol

 19 20  0  0  0  0  0  0  0  0999 V2000
   -0.0167    1.3768    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2081   -0.6806   -0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3988    0.0226   -0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3870    1.4035   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1775    2.0861    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2247   -2.1875   -0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1620    3.4859    0.0088 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0407    4.2366    0.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5296    5.6724    0.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0375    5.5337    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3008    4.2854    0.0072 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0395    6.6594    0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0508    6.3974   -1.2061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1083    3.8478    0.0324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6659    7.4508   -1.0901 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1314    8.1556   -2.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6574    8.0767   -2.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2274    8.7860   -1.2626 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  3  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12  8  1  0
 11 13  1  0
 10 14  1  0
  9 15  2  0
 14 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
M  END
>  <MOL_ID>
molbank-2006-M512-s001-mod

>  <DOI>
10.3390/M512

$$$$

File : molbank-2006-M511-s001.mol

 36 35  0  0  0  0  0  0  0  0999 V2000
   -3.2151    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441    2.2688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0730    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441   -2.2688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3585   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0730   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2073   -0.8002    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6604   -1.3984    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  8 11  1  0
  8 12  1  0
 12 13  1  0
 11 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 11  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 23 25  1  0
 24 26  1  0
  2 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 31 33  1  0
 32 34  1  0
M  END
>  <MOL_ID>
molbank-2006-M511-s001

>  <DOI>
10.3390/M511

$$$$

File : molbank-2006-M511-s001-mod.mol

 36 35  0  0  0  0  0  0  0  0999 V2000
   -0.5497    1.9233   -0.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8714    0.5743   -0.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1290   -0.3788   -0.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4426    0.0174   -0.3658 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7607    1.3625   -0.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7654    2.3143   -0.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1946    1.7919   -0.5769 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3447    2.5411   -1.9025 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5956    2.7125    0.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5654    1.9272    1.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7951    2.8851   -2.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8502    1.6553   -3.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8715    2.4515   -4.3541 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1793    4.2073   -2.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5083    4.5252   -2.4531 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4577    3.5166   -2.5297 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0697    2.1907   -2.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7402    1.8783   -2.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7657    3.8268   -2.7296 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6877    2.7372   -2.7978 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1007    3.2783   -3.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5168    4.0669   -1.8578 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6559    3.2149   -0.6693 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7624    4.7958   -2.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6890    4.0905    0.5849 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4611    6.0051   -3.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1643    0.1870    0.0791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4218   -1.2183    0.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9215   -1.4583    0.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6463   -0.9547   -0.8813 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3127   -1.7350   -2.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0959   -0.9497   -0.6430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7469   -0.9633   -3.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4591    0.2256    0.2667 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7624   11.0051    6.8902 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   22.7624   16.0051   11.8902 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  8 11  1  0
  8 12  1  0
 12 13  1  0
 11 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 11  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 23 25  1  0
 24 26  1  0
  2 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 31 33  1  0
 32 34  1  0
M  END
>  <MOL_ID>
molbank-2006-M511-s001-mod

>  <DOI>
10.3390/M511

$$$$

File : molbank-2006-M510-s001.mol

 24 27  0  0  0  0  0  0  0  0999 V2000
   -3.2151    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.8563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.8563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  1  0
 12  9  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 12 19  1  0
 12 20  1  0
 15 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 16  1  0
M  END
>  <MOL_ID>
molbank-2006-M510-s001

>  <DOI>
10.3390/M510

$$$$

File : molbank-2006-M510-s001-mod.mol

 24 27  0  0  0  0  0  0  0  0999 V2000
   -0.0061    1.4021    0.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0094    0.0100    0.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1847   -0.6766    0.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3996    0.0249    0.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3838    1.4406    0.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1537    2.1148    0.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5697   -0.6281    0.0491 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6953    0.0504   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6806    1.4642    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5390    2.1194    0.0535 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8778   -0.6105   -0.0557 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8757    2.1657   -0.0517 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8563   -1.9655    0.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2117   -2.5623    1.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1899   -3.9629    1.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7986   -4.7365    0.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4392   -4.0888   -0.9963 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4651   -2.7309   -1.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6365    3.6151   -0.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7679    1.7697    1.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5494   -4.6126    2.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5171   -5.9717    2.5769 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1323   -6.7321    1.4742 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7777   -6.1377    0.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  1  0
 12  9  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 12 19  1  0
 12 20  1  0
 15 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 16  1  0
M  END
>  <MOL_ID>
molbank-2006-M510-s001-mod

>  <DOI>
10.3390/M510

$$$$

File : molbank-2006-M509-s001.mol

 20 22  0  0  0  0  0  0  0  0999 V2000
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  1  0
 12  9  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 12 19  1  0
 12 20  1  0
M  END
>  <MOL_ID>
molbank-2006-M509-s001

>  <DOI>
10.3390/M509

$$$$

File : molbank-2006-M509-s001-mod.mol

 20 22  0  0  0  0  0  0  0  0999 V2000
   -0.0062    1.4021    0.2136 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0093    0.0101    0.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1846   -0.6765    0.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3995    0.0249    0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3838    1.4406    0.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1536    2.1148    0.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5696   -0.6280    0.0494 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6952    0.0504   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6805    1.4642    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5390    2.1194    0.0535 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8778   -0.6105   -0.0539 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8757    2.1657   -0.0511 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8563   -1.9656    0.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4757   -2.7357   -1.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4547   -4.1131   -0.9424 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8120   -4.7245    0.2452 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1916   -3.9595    1.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2203   -2.5820    1.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6365    3.6151   -0.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7672    1.7701    1.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  1  0
 12  9  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 12 19  1  0
 12 20  1  0
M  END
>  <MOL_ID>
molbank-2006-M509-s001-mod

>  <DOI>
10.3390/M509

$$$$

File : molbank-2006-M508-s001.mol

 17 19  0  0  0  0  0  0  0  0999 V2000
   -2.1434   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.8563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
M  END
>  <MOL_ID>
molbank-2006-M508-s001

>  <DOI>
10.3390/M508

$$$$

File : molbank-2006-M508-s001-mod.mol

 17 19  0  0  0  0  0  0  0  0999 V2000
   -0.1279    2.2379   -0.7061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2735    0.8627   -0.8659 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8109    0.0381   -0.8525 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0945    0.5781   -0.6755 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2429    1.9767   -0.5141 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1027    2.7958   -0.5326 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1781   -0.2095   -0.6562 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3745    0.3169   -0.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5266    1.7116   -0.3321 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4646    2.4988   -0.3465 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4487   -0.5140   -0.4613 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7347    0.0970   -0.6083 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7776    1.3325    0.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7737    2.2949   -0.1676 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6980    3.4549    0.7305 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0135    4.2337    0.6697 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1947    4.7605   -0.6462 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
M  END
>  <MOL_ID>
molbank-2006-M508-s001-mod

>  <DOI>
10.3390/M508

$$$$

File : molbank-2006-M507-s001.mol

 42 46  0  0  0  0  0  0  0  0999 V2000
   -1.9487   -0.5198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9487   -1.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2343   -1.7573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5198   -1.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5198   -0.5198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2343   -0.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1947   -1.7573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9092   -1.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9092   -0.5198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1947   -0.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6236   -0.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6236    0.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9092    1.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1947    0.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4083   -0.3622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8932    0.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4083    0.9727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6632    1.7573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0798    2.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3777    2.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0921    1.7573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8066    2.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5211    1.7573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2355    2.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5211    0.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5198    0.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7099   -0.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7099    1.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5198   -2.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6468   -2.4718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6632   -1.7573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8066    2.9948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3777   -1.3448    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0921   -1.7573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3777   -0.5198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0921   -0.9323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8066   -1.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5211   -1.7573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5211   -2.5823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8066   -2.9948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0921   -2.5823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2355   -2.9948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 11 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
 17 18  1  1
 18 19  1  6
 20 18  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
  5 26  1  1
 11 27  1  6
 12 28  1  1
  3 29  1  6
  3 30  1  1
  2 31  1  1
 22 32  2  0
 31 33  1  0
 33 34  1  0
 33 35  2  0
 33 36  2  0
 34 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 34  1  0
 39 42  1  0
M  END
>  <MOL_ID>
molbank-2006-M507-s001

>  <DOI>
10.3390/M507

$$$$

File : molbank-2006-M507-s001-mod.mol

 42 46  0  0  0  0  0  0  0  0999 V2000
    1.1928   -0.6973    0.8948 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6648   -2.0415    0.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8031   -2.6204    1.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9086   -1.5956    1.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4723   -0.2117    1.7840 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.3064    0.8891 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0437   -2.0354    2.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2299   -1.1374    1.9135 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8789    0.3304    1.8065 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6482    0.7519    1.7492 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0416    1.2909    1.7568 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6321    2.6461    2.3118 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5053    3.1571    1.4246 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3161    2.2250    1.6640 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2880    0.9635    2.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9172    2.3220    2.8884 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9860    3.3832    2.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9385    4.6288    3.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1264    5.7239    2.4719 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3618    5.1310    3.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3241    6.2966    4.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7259    6.7913    4.6550 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9635    7.9417    5.5989 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3858    7.8584    6.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7870    9.2627    4.8475 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9706   -0.1981    3.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4826    1.4129    0.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1641    2.5359    3.7728 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3680   -3.8299    0.4135 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2692   -3.1445    2.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5711   -2.9628    0.3414 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6589    6.2657    4.0967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1628   -3.0427   -0.9895 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8590   -3.9593   -2.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3202   -3.8352   -0.7626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2160   -1.7171   -1.4986 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7310   -5.3334   -2.1751 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5326   -6.0525   -3.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4620   -5.3975   -3.8280 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5894   -4.0233   -3.7478 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7848   -3.3038   -2.8843 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3366   -6.1815   -4.7721 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 11 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
 17 18  1  0
 18 19  1  0
 20 18  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
  5 26  1  0
 11 27  1  0
 12 28  1  0
  3 29  1  0
  3 30  1  0
  2 31  1  0
 22 32  2  0
 31 33  1  0
 33 34  1  0
 33 35  2  0
 33 36  2  0
 34 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 34  1  0
 39 42  1  0
M  END
>  <MOL_ID>
molbank-2006-M507-s001-mod

>  <DOI>
10.3390/M507

$$$$

File : molbank-2006-M506-s001.mol

 35 38  0  0  0  0  0  0  0  0999 V2000
   -3.0204   -0.7813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0204   -1.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3060   -2.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5915   -1.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5915   -0.7813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3060   -0.3688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8770   -2.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1625   -1.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1625   -0.7813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8770   -0.3688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5519   -0.3688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5519    0.4562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1625    0.8687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8770    0.4562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3365   -0.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8215    0.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3365    0.7111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5915    1.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0081    2.0791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3060    1.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0204    1.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7349    1.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4494    1.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1638    1.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4494    0.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5915    0.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6382   -1.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6382    1.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5915   -2.4313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7185   -2.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7349   -2.0188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7349    2.7333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4494   -1.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1638   -2.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4494   -0.7813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 11 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
 17 18  1  1
 18 19  1  6
 20 18  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
  5 26  1  1
 11 27  1  6
 12 28  1  1
  3 29  1  6
  3 30  1  1
  2 31  1  1
 22 32  2  0
 31 33  1  0
 33 34  1  0
 33 35  2  0
M  END
>  <MOL_ID>
molbank-2006-M506-s001

>  <DOI>
10.3390/M506

$$$$

File : molbank-2006-M506-s001-mod.mol

 35 38  0  0  0  0  0  0  0  0999 V2000
    1.1984   -0.6299    0.8548 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6606   -1.9799    0.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7929   -2.5657    1.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9069   -1.5496    1.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4801   -0.1616    1.7482 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3608    0.3639    0.8493 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0372   -1.9971    2.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2309   -1.1091    1.8826 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8909    0.3611    1.7738 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6638    0.7925    1.7142 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0606    1.3128    1.7236 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6606    2.6729    2.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5385    3.1903    1.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3423    2.2675    1.6244 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3037    0.9784    2.5450 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9431    2.3329    2.8534 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0201    3.3991    2.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9809    4.6475    3.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1776    5.7466    2.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4075    5.1398    3.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3774    6.3084    4.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7826    6.7933    4.6100 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0276    7.9446    5.5510 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2363    7.4089    6.9689 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2755    8.7101    5.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9766   -0.1435    3.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5049    1.4271    0.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1899    2.5710    3.7346 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3485   -3.7831    0.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2525   -3.0813    2.4931 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5417   -2.9077    0.3086 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7123    6.2593    4.0543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2112   -2.9490   -0.8019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3885   -3.8866   -0.8796 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0549   -2.2344   -1.7391 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 11 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
 17 18  1  0
 18 19  1  0
 20 18  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
  5 26  1  0
 11 27  1  0
 12 28  1  0
  3 29  1  0
  3 30  1  0
  2 31  1  0
 22 32  2  0
 31 33  1  0
 33 34  1  0
 33 35  2  0
M  END
>  <MOL_ID>
molbank-2006-M506-s001-mod

>  <DOI>
10.3390/M506

$$$$

File : molbank-2006-M505-s001.mol

 40 44  0  0  0  0  0  0  0  0999 V2000
   -3.2372    0.5657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2372   -0.2593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5228   -0.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8083   -0.2593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8083    0.5657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5228    0.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0938   -0.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3793   -0.2593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3793    0.5657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0938    0.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3351    0.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3351    1.8032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3793    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0938    1.8032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1198    0.7232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6047    1.3907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1198    2.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3747    2.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7913    3.4261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0892    3.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8036    2.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5181    3.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2326    2.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9470    3.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2326    2.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8083    1.3907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5228   -1.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4214    0.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4214    2.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9909    0.0762    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5429   -0.5369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1304   -1.2513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3235   -1.0798    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4660   -2.0050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1624    0.8832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9811   -2.6724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3166   -3.4261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1606   -2.5862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5493    1.4352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9470    1.1382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 11 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
 17 18  1  1
 18 19  1  6
 20 18  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
  5 26  1  1
  3 27  1  6
 11 28  1  6
 12 29  1  1
  2 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33  2  1  0
 32 34  1  0
 30 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  2  0
 35 39  1  0
 35 40  2  0
M  END
>  <MOL_ID>
molbank-2006-M505-s001

>  <DOI>
10.3390/M505

$$$$

File : molbank-2006-M505-s001-mod.mol

 40 44  0  0  0  0  0  0  0  0999 V2000
   -0.0271    1.8653   -0.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0842    0.3441   -0.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6631   -0.2771    1.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1141    0.2061    1.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1376    1.7268    1.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4322    2.3353   -0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8811   -0.3467    2.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3492    0.0229    2.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5275    1.4648    1.7045 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5548    2.2438    1.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9220    2.0119    1.7477 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8299    3.5047    2.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1727    4.1949    0.9790 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7258    3.7022    0.9383 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8494    1.4486    2.8260 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9357    2.5536    2.9527 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2808    3.8678    2.4554 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3491    4.9401    3.5445 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6662    6.2159    3.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8128    5.2402    3.8738 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8812    6.2193    5.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3449    6.5194    5.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4133    7.4985    6.5504 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8732    7.7021    6.9603 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8094    8.8403    6.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3860    2.1420    2.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6299   -1.8020    0.9864 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5720    1.8912    0.3679 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9650    3.6591    3.4136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4723   -0.1249   -0.1087 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7818   -0.8278   -1.2544 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8959   -1.0250   -2.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6127   -0.2604   -1.6383 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0885   -1.7143   -3.3590 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3588    0.1073    0.8777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2930   -2.2498   -3.6401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5021   -2.9981   -4.9314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2085   -2.1295   -2.8539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7694   -0.4100    0.7601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0219    0.7333    1.8616 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 11 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
 17 18  1  0
 18 19  1  0
 20 18  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
  5 26  1  0
  3 27  1  0
 11 28  1  0
 12 29  1  0
  2 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33  2  1  0
 32 34  1  0
 30 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  2  0
 35 39  1  0
 35 40  2  0
M  END
>  <MOL_ID>
molbank-2006-M505-s001-mod

>  <DOI>
10.3390/M505

$$$$

File : molbank-2006-M504-s001.mol

 34 37  0  0  0  0  0  0  0  0999 V2000
   -3.0204   -0.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0204   -1.2240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3060   -1.6365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5915   -1.2240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5915   -0.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3060    0.0135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8770   -1.6365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1625   -1.2240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1625   -0.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8770    0.0135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5519    0.0135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5519    0.8385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1625    1.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8770    0.8385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3365   -0.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8215    0.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3365    1.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5915    1.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0081    2.4615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3060    2.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0204    1.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7349    2.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4494    1.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1638    2.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4494    1.0531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5915    0.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3060   -2.4615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6382   -0.8069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6382    1.6590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7349   -1.6365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4494   -1.2240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4494   -0.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1638    0.0135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7349    0.0135    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 11 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
 17 18  1  1
 18 19  1  6
 20 18  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
  5 26  1  1
  3 27  1  6
 11 28  1  6
 12 29  1  1
  2 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 32 34  1  0
M  END
>  <MOL_ID>
molbank-2006-M504-s001

>  <DOI>
10.3390/M504

$$$$

File : molbank-2006-M504-s001-mod.mol

 34 37  0  0  0  0  0  0  0  0999 V2000
   -0.0340    1.8564    0.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.3460   -0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7312   -0.4392    0.9741 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1695    0.0843    0.9170 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1678    1.5895    1.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4356    2.2951    0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0064   -0.5582    2.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4564   -0.1403    1.8066 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5836    1.3413    1.5588 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5766    2.1290    1.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9646    1.9197    1.6110 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8540    3.3538    2.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1314    4.1517    1.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6970    3.6244    1.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9501    1.2666    2.5816 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0137    2.3816    2.7887 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3068    3.7236    2.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3952    4.6694    3.6680 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6613    5.9725    3.3451 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8638    4.9729    3.9711 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9581    5.8166    5.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4267    6.1201    5.5471 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5210    6.9638    6.8199 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9916    7.1623    7.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8677    8.3261    6.5783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4328    1.8800    2.4648 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7068   -1.9251    0.6102 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5606    1.9724    0.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0389    3.3434    3.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8311   -0.2626   -0.8955 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5876    0.4784   -1.8127 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3393   -0.1410   -2.6987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0809    0.5854   -3.5977 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3937   -1.9019   -2.7308 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 11 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
 17 18  1  0
 18 19  1  0
 20 18  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
  5 26  1  0
  3 27  1  0
 11 28  1  0
 12 29  1  0
  2 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 32 34  1  0
M  END
>  <MOL_ID>
molbank-2006-M504-s001-mod

>  <DOI>
10.3390/M504

$$$$

File : molbank-2006-M503-s001.mol

 19 19  0  0  0  0  0  0  0  0999 V2000
   -2.7427    0.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7427   -0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0282   -0.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3138   -0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3138    0.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0282    1.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6017    1.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1104    0.8236    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8249    1.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5393    0.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4730    0.2402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6937    0.2402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0282   -1.2361    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.5393   -0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2538   -0.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9683   -0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9683    0.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2538    1.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9683   -1.2276    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  6  1  1  0  0  0
  5  7  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  8 11  2  0  0  0
  8 12  2  0  0  0
  3 13  1  0  0  0
 10 14  2  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 18 10  1  0  0  0
M  END
>  <MOL_ID>
molbank-2006-M503-s001

>  <DOI>
10.3390/M503

$$$$

File : molbank-2006-M503-s001-mod.mol

 19 19  0  0  0  0  0  0  0  0999 V2000
   -0.0167    1.3779    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2086   -0.6790   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3961    0.0283   -0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3773    1.4107   -0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1711    2.0854    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    2.1819   -0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1764    2.4994   -1.7356 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7235    3.4185   -1.5065 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2998    3.7752   -2.8525 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4757    1.2570   -2.3571 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2212    3.3633   -2.3361 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2276   -2.0768   -0.0199 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.9516    4.9673   -3.4596 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4803    5.2945   -4.6942 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3575    4.4298   -5.3216 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7064    3.2381   -4.7141 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1811    2.9129   -3.4775 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7064   10.2945    5.0096 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  6  1  1  0  0  0
  5  7  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  8 11  2  0  0  0
  8 12  2  0  0  0
  3 13  1  0  0  0
 10 14  2  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 18 10  1  0  0  0
M  END
>  <MOL_ID>
molbank-2006-M503-s001-mod

>  <DOI>
10.3390/M503

$$$$

File : molbank-2006-M502-s001.mol

 18 18  0  0  0  0  0  0  0  0999 V2000
   -2.3855    0.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3855   -0.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6710   -1.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9565   -0.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9565    0.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6710    0.6174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2444    0.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4676    0.2049    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1821    0.6174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1157   -0.3785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0510   -0.3785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6710   -1.8549    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.8966    0.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6110    0.6174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6110    1.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8966    1.8549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1821    1.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6110   -1.8464    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  6  1  1  0  0  0
  5  7  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 10  2  0  0  0
  8 11  2  0  0  0
  3 12  1  0  0  0
  9 13  2  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 17  9  1  0  0  0
M  END
>  <MOL_ID>
molbank-2006-M502-s001

>  <DOI>
10.3390/M502

$$$$

File : molbank-2006-M502-s001-mod.mol

 18 18  0  0  0  0  0  0  0  0999 V2000
   -0.0167    1.3779    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2086   -0.6790   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3961    0.0283   -0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3773    1.4107   -0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1711    2.0854    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    2.1819   -0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1764    2.4994   -1.7356 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6858    3.3969   -1.5904 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5494    1.2881   -2.3782 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2835    3.4136   -2.3570 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2276   -2.0768   -0.0199 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.8904    2.7204   -1.5437 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0745    3.4245   -1.4298 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0540    4.8051   -1.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8495    5.4816   -1.4106 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6656    4.7777   -1.5289 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0745   10.4816    5.0096 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  6  1  1  0  0  0
  5  7  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 10  2  0  0  0
  8 11  2  0  0  0
  3 12  1  0  0  0
  9 13  2  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 17  9  1  0  0  0
M  END
>  <MOL_ID>
molbank-2006-M502-s001-mod

>  <DOI>
10.3390/M502

$$$$

File : molbank-2006-M501-s001.mol

 20 21  0  0  0  0  0  0  0  0999 V2000
   -2.8554    1.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8554    0.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1409   -0.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4265    0.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4265    1.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1409    1.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.4403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0024    1.0292    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7121    1.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4265    1.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5858    0.4458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5810    0.4458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1409   -1.0306    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.8530   -1.4417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.4417    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4265    0.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1409   -0.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8554    0.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8554    1.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1409    1.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  6  1  1  0  0  0
  5  7  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  8 11  2  0  0  0
  8 12  2  0  0  0
  3 13  1  0  0  0
 13 14  2  0  0  0
 13 15  1  0  0  0
 10 16  2  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 20 10  1  0  0  0
M  END
>  <MOL_ID>
molbank-2006-M501-s001

>  <DOI>
10.3390/M501

$$$$

File : molbank-2006-M501-s001-mod.mol

 20 21  0  0  0  0  0  0  0  0999 V2000
   -0.0167    1.3779    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2086   -0.6790   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3960    0.0283   -0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3773    1.4107   -0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1711    2.0854    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    2.1819   -0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1757    2.4994   -1.7363 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7229    3.4185   -1.5078 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2987    3.7752   -2.8540 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4748    1.2570   -2.3579 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2203    3.3633   -2.3364 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2287   -2.1590   -0.0203 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.1823   -2.7823   -0.0128 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2916   -2.7536   -0.0337 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.9503    4.9673   -3.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4785    5.2945   -4.6958 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3555    4.4297   -5.3235 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7046    3.2381   -4.7162 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1798    2.9129   -3.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  6  1  1  0  0  0
  5  7  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  8 11  2  0  0  0
  8 12  2  0  0  0
  3 13  1  0  0  0
 13 14  2  0  0  0
 13 15  1  0  0  0
 10 16  2  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 20 10  1  0  0  0
M  END
>  <MOL_ID>
molbank-2006-M501-s001-mod

>  <DOI>
10.3390/M501

$$$$

File : molbank-2006-M500-s001.mol

 19 20  0  0  0  0  0  0  0  0999 V2000
   -2.4983    0.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4983   -0.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7838   -0.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0693   -0.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0693    0.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7838    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3548    0.4104    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0693    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7838    0.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4983    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4983    1.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7838    2.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0693    1.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2285   -0.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9382   -0.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7838   -1.6493    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.4959   -2.0604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -2.0604    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  6  1  1  0  0  0
  5  7  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 14  9  1  0  0  0
  8 15  2  0  0  0
  8 16  2  0  0  0
  3 17  1  0  0  0
 17 18  2  0  0  0
 17 19  1  0  0  0
M  END
>  <MOL_ID>
molbank-2006-M500-s001

>  <DOI>
10.3390/M500

$$$$

File : molbank-2006-M500-s001-mod.mol

 19 20  0  0  0  0  0  0  0  0999 V2000
   -0.0167    1.3779    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2086   -0.6790   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3960    0.0283   -0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3773    1.4107   -0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1711    2.0854    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    2.1819   -0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1757    2.4994   -1.7363 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6851    3.3969   -1.5917 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8898    2.7204   -1.5455 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0739    3.4245   -1.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0535    4.8051   -1.3652 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8489    5.4816   -1.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6650    4.7777   -1.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5485    1.2881   -2.3790 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2826    3.4136   -2.3574 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2287   -2.1590   -0.0203 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.1823   -2.7823   -0.0128 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2916   -2.7536   -0.0337 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  6  1  1  0  0  0
  5  7  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 14  9  1  0  0  0
  8 15  2  0  0  0
  8 16  2  0  0  0
  3 17  1  0  0  0
 17 18  2  0  0  0
 17 19  1  0  0  0
M  END
>  <MOL_ID>
molbank-2006-M500-s001-mod

>  <DOI>
10.3390/M500

$$$$

File : molbank-2006-M499-s002.mol

 23 25  0  0  0  0  0  0  0  0999 V2000
   -1.9434    0.8419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9434    0.0169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2290   -0.3956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5145    0.0169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5145    0.8419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2290    1.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1305   -0.4975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9348   -0.3139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2928    0.4294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9348    1.1727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1305    1.3563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0524   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4475   -0.9567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4475    1.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1471    2.5809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6597    3.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3341    2.7035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5503   -1.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3667   -2.6626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9715   -3.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7598   -2.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9434   -2.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3386   -1.6152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  6  1  1  0  0  0
  4  7  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 11  5  1  0  0  0
  7 12  1  0  0  0
  8 13  2  0  0  0
 10 14  2  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 17  2  0  0  0
 12 18  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 23 18  1  0  0  0
M  END
>  <MOL_ID>
molbank-2006-M499-s002

>  <DOI>
10.3390/M499

$$$$

File : molbank-2006-M499-s002-mod.mol

 23 25  0  0  0  0  0  0  0  0999 V2000
   -0.0167    1.3785    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2040   -0.6862   -0.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4005    0.0154   -0.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3782    1.4124   -0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1703    2.0885    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6149   -0.6689   -0.1235 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6377   -0.4010    0.7208 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4461    0.6234    1.8177 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3350    1.9868    1.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5896    2.1225    0.0356 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7856   -1.7025   -1.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6982   -0.9770    0.5997 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9629    3.0583    1.7196 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8522    4.3177    1.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5501    5.5085    1.7193 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1934    4.4493    0.1014 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3349   -1.0784   -2.4045 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7016   -0.9922   -2.5932 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2055   -0.4197   -3.7461 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3426    0.0663   -4.7106 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9759   -0.0206   -4.5223 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4721   -0.5971   -3.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  6  1  1  0  0  0
  4  7  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 11  5  1  0  0  0
  7 12  1  0  0  0
  8 13  2  0  0  0
 10 14  2  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 17  2  0  0  0
 12 18  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 23 18  1  0  0  0
M  END
>  <MOL_ID>
molbank-2006-M499-s002-mod

>  <DOI>
10.3390/M499

$$$$

File : molbank-2006-M499-s001.mol

 30 33  0  0  0  0  0  0  0  0999 V2000
   -2.8535    0.8419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8535    0.0169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1391   -0.3956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4246    0.0169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4246    0.8419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1391    1.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7796   -0.4975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0247   -0.3139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3827    0.4294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0247    1.1727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7796    1.3563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9625   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5374   -0.9567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2049    0.4294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5374    1.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2370    2.5809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7496    3.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5760    2.7035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3598   -1.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5434   -2.6626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0614   -3.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8497   -2.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0333   -2.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4285   -1.6152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6160    1.1415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4410    1.1415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8535    1.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4410    2.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6160    2.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2035    1.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  6  1  1  0  0  0
  4  7  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 11  5  1  0  0  0
  7 12  1  0  0  0
  8 13  2  0  0  0
  9 14  1  0  0  0
 10 15  2  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 18  2  0  0  0
 12 19  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 22 23  1  0  0  0
 23 24  2  0  0  0
 24 19  1  0  0  0
 14 25  1  0  0  0
 25 26  2  0  0  0
 26 27  1  0  0  0
 27 28  2  0  0  0
 28 29  1  0  0  0
 29 30  2  0  0  0
 30 25  1  0  0  0
M  END
>  <MOL_ID>
molbank-2006-M499-s001

>  <DOI>
10.3390/M499

$$$$

File : molbank-2006-M499-s001-mod.mol

 30 33  0  0  0  0  0  0  0  0999 V2000
   -0.0120    1.5940    0.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0341    0.2135    0.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1467   -0.5011   -0.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3631    0.1656   -0.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3825    1.5596    0.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1953    2.2689    0.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5559   -0.5489   -0.1729 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5953   -0.3519    0.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4461    0.6234    1.8177 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3683    2.0189    1.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6148    2.2311    0.1203 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6847   -1.5363   -1.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6370   -0.9519    0.5089 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1657    0.3134    2.5957 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0336    3.0442    1.8302 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9535    4.3340    1.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6928    5.4735    1.9402 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2878    4.5335    0.2903 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2384   -0.8684   -2.4796 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6049   -0.8129   -2.6808 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1128   -0.2001   -3.8111 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2542    0.3567   -4.7404 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8877    0.3004   -4.5396 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3796   -0.3161   -3.4115 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1057    1.1775    3.8289 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4973    2.4176    3.7750 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4423    3.2103    4.9061 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9951    2.7627    6.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6027    1.5222    6.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6539    0.7277    5.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  6  1  1  0  0  0
  4  7  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 11  5  1  0  0  0
  7 12  1  0  0  0
  8 13  2  0  0  0
  9 14  1  0  0  0
 10 15  2  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 18  2  0  0  0
 12 19  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 22 23  1  0  0  0
 23 24  2  0  0  0
 24 19  1  0  0  0
 14 25  1  0  0  0
 25 26  2  0  0  0
 26 27  1  0  0  0
 27 28  2  0  0  0
 28 29  1  0  0  0
 29 30  2  0  0  0
 30 25  1  0  0  0
M  END
>  <MOL_ID>
molbank-2006-M499-s001-mod

>  <DOI>
10.3390/M499

$$$$

File : molbank-2006-M498-s002.mol

 19 20  0  0  0  0  0  0  0  0999 V2000
   -1.8016    0.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8016   -0.3865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0871   -0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3727   -0.3865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3727    0.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0871    0.8510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2723   -0.9009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0766   -0.7173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4346    0.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0766    0.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2723    0.9529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0894   -1.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6921   -2.2617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2937   -2.8204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5893   -1.3601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5893    1.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2889    2.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8016    2.8204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4759    2.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  6  1  1  0  0  0
  4  7  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 11  5  1  0  0  0
  7 12  1  0  0  0
 12 13  1  0  0  0
 13 14  3  0  0  0
  8 15  2  0  0  0
 10 16  2  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 19  2  0  0  0
M  END
>  <MOL_ID>
molbank-2006-M498-s002

>  <DOI>
10.3390/M498

$$$$

File : molbank-2006-M498-s002-mod.mol

 19 20  0  0  0  0  0  0  0  0999 V2000
   -0.0167    1.3785    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2040   -0.6862   -0.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4005    0.0154   -0.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3782    1.4124   -0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1703    2.0885    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6149   -0.6689   -0.1235 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6377   -0.4010    0.7208 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4461    0.6234    1.8177 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3350    1.9868    1.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5896    2.1225    0.0356 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7856   -1.7025   -1.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3222   -1.0928   -2.3753 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7501   -0.6066   -3.3545 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6982   -0.9770    0.5997 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9629    3.0583    1.7196 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8522    4.3177    1.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5501    5.5085    1.7193 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1934    4.4493    0.1014 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  6  1  1  0  0  0
  4  7  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 11  5  1  0  0  0
  7 12  1  0  0  0
 12 13  1  0  0  0
 13 14  3  0  0  0
  8 15  2  0  0  0
 10 16  2  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 19  2  0  0  0
M  END
>  <MOL_ID>
molbank-2006-M498-s002-mod

>  <DOI>
10.3390/M498

$$$$

File : molbank-2006-M498-s001.mol

 22 23  0  0  0  0  0  0  0  0999 V2000
   -2.4398    0.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4398   -0.3865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7252   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0108   -0.3865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0108    0.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7252    0.8511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3657   -0.9010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4386   -0.7174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7967    0.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4386    0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3657    0.9530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5486   -1.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0541   -2.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6557   -2.8206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9514   -1.3602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6189    0.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9514    1.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6509    2.1777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1637    2.8206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1621    2.3003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0301    0.7382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4398    1.4487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  6  1  1  0  0  0
  4  7  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 11  5  1  0  0  0
  7 12  1  0  0  0
 12 13  1  0  0  0
 13 14  3  0  0  0
  8 15  2  0  0  0
  9 16  1  0  0  0
 10 17  2  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 18 20  2  0  0  0
 16 21  1  0  0  0
 21 22  3  0  0  0
M  END
>  <MOL_ID>
molbank-2006-M498-s001

>  <DOI>
10.3390/M498

$$$$

File : molbank-2006-M498-s001-mod.mol

 22 23  0  0  0  0  0  0  0  0999 V2000
   -0.0115    1.6044    0.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0357    0.2241    0.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1441   -0.4920   -0.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3614    0.1729   -0.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3828    1.5667    0.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1967    2.2775    0.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5531   -0.5430   -0.1751 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5933   -0.3494    0.6682 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4461    0.6234    1.8177 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3700    2.0204    1.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6161    2.2363    0.1245 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6799   -1.5280   -1.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2210   -0.8735   -2.4544 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6526   -0.3516   -3.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6340   -0.9505    0.5045 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1657    0.3134    2.5957 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0370    3.0433    1.8355 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9585    4.3345    1.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6998    5.4714    1.9509 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2925    4.5373    0.2995 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1071    1.1575    3.8003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0603    1.8306    4.7610 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  6  1  1  0  0  0
  4  7  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 11  5  1  0  0  0
  7 12  1  0  0  0
 12 13  1  0  0  0
 13 14  3  0  0  0
  8 15  2  0  0  0
  9 16  1  0  0  0
 10 17  2  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 18 20  2  0  0  0
 16 21  1  0  0  0
 21 22  3  0  0  0
M  END
>  <MOL_ID>
molbank-2006-M498-s001-mod

>  <DOI>
10.3390/M498

$$$$

File : molbank-2006-M497-s002.mol

 21 22  0  0  0  0  0  0  0  0999 V2000
   -0.7121    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7121    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7169    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7169    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4265   -2.4694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1386   -2.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4265   -2.4694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1386   -2.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4241    1.6486    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.1362    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4241    2.4708    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  6  1  1  0  0  0
  4  7  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 14  9  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 12 17  1  0  0  0
 17 18  1  0  0  0
  1 19  1  0  0  0
 19 20  2  0  0  0
 19 21  1  0  0  0
M  END
>  <MOL_ID>
molbank-2006-M497-s002

>  <DOI>
10.3390/M497

$$$$

File : molbank-2006-M497-s002-mod.mol

 21 22  0  0  0  0  0  0  0  0999 V2000
    5.4375    1.3499   -4.8510 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7378    1.9089   -3.7960 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6905    1.2652   -2.5773 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3517    0.0450   -2.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0564   -0.5133   -3.4797 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0946    0.1423   -4.6924 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3064   -0.6485   -1.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9073   -0.0127   -0.0464 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8850    1.3545   -0.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6863    2.0340    0.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6680    3.4124    0.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8389    4.1289   -0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0350    3.4625   -0.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0668    2.0796   -0.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2369    1.4261   -0.4663 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3978    2.2302   -0.6851 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8128    5.4872    0.0010 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5488    6.1097    0.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4783    2.0443   -6.1577 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.8969    3.1047   -6.3023 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0932    1.5551   -7.0884 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  6  1  1  0  0  0
  4  7  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 14  9  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 12 17  1  0  0  0
 17 18  1  0  0  0
  1 19  1  0  0  0
 19 20  2  0  0  0
 19 21  1  0  0  0
M  END
>  <MOL_ID>
molbank-2006-M497-s002-mod

>  <DOI>
10.3390/M497

$$$$

File : molbank-2006-M497-s001.mol

 31 34  0  0  0  0  0  0  0  0999 V2000
   -3.4103    0.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4103    0.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6958   -0.2626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9814    0.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9814    0.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6958    1.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2693    1.3860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7477    0.7343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8386   -0.0857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0187   -0.1767    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0723    0.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4806   -0.5995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7142    1.1571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4951   -0.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1950   -1.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7105   -2.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5261   -2.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8262   -1.3383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3107   -0.6942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4827    0.8570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1268    1.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0024    2.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2339    2.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5898    1.9727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6097    0.0717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0960    0.7136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0399   -2.7488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7408   -3.5147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6444    2.7019    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.4103    2.4028    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.5204    3.5147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  6  1  1  0  0  0
  5  7  1  0  0  0
  8  7  1  1  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 11  8  1  0  0  0
  9 12  2  0  0  0
 11 13  1  1  0  0
 10 14  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 19 14  1  0  0  0
 13 20  2  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 22 23  1  0  0  0
 23 24  2  0  0  0
 24 13  1  0  0  0
 19 25  1  0  0  0
 25 26  1  0  0  0
 17 27  1  0  0  0
 27 28  1  0  0  0
 22 29  1  0  0  0
 29 30  1  0  0  0
 29 31  2  0  0  0
M  END
>  <MOL_ID>
molbank-2006-M497-s001

>  <DOI>
10.3390/M497

$$$$

File : molbank-2006-M497-s001-mod.mol

 31 34  0  0  0  0  0  0  0  0999 V2000
    1.6021   -0.5195   -1.8258 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5842    0.2037   -2.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5967    1.5855   -2.3732 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6266    2.2470   -1.7329 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6490    1.5237   -1.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6344    0.1373   -1.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6635    2.1722   -0.5059 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5555    3.5928   -0.3948 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0860    4.3273   -1.6020 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0530    4.8568   -0.8214 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6723    4.2209    0.4452 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7767    4.4073   -2.7722 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6825    3.2311    0.9655 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0985    5.7410   -1.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3022    5.2516   -1.6111 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3322    6.1226   -1.9124 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1645    7.4874   -1.7317 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9620    7.9819   -1.2483 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9263    7.1122   -0.9505 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9269    3.1418    2.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8536    2.2339    2.8005 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5356    1.4149    1.9201 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2907    1.5036    0.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3608    2.4085    0.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7468    7.5949   -0.4767 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6451    9.0105   -0.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1800    8.3415   -2.0281 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3905    7.7640   -2.5212 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5287    0.4435    2.4311 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.7448    0.3656    3.6272 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.1296   -0.2781    1.6554 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  6  1  1  0  0  0
  5  7  1  0  0  0
  8  7  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 11  8  1  0  0  0
  9 12  2  0  0  0
 11 13  1  0  0  0
 10 14  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 19 14  1  0  0  0
 13 20  2  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 22 23  1  0  0  0
 23 24  2  0  0  0
 24 13  1  0  0  0
 19 25  1  0  0  0
 25 26  1  0  0  0
 17 27  1  0  0  0
 27 28  1  0  0  0
 22 29  1  0  0  0
 29 30  1  0  0  0
 29 31  2  0  0  0
M  END
>  <MOL_ID>
molbank-2006-M497-s001-mod

>  <DOI>
10.3390/M497

$$$$

File : molbank-2006-M496-s001.mol

 20 21  0  0  0  0  0  0  0  0999 V2000
   -3.1993    1.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1993    0.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4847   -0.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7702    0.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7702    1.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4847    1.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0580    1.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3460    1.0272    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3662    1.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3460    0.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3662   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3662   -1.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0784   -1.4397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0784    1.0272    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1646    0.2065    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9717    0.0351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3843    0.7497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8320    1.3628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3061   -0.7161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1993    0.8353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  6  1  1  0  0  0
  5  7  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 12 13  3  0  0  0
  9 14  1  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 18 14  1  0  0  0
 16 19  1  0  0  0
 17 20  1  0  0  0
M  END
>  <MOL_ID>
molbank-2006-M496-s001

>  <DOI>
10.3390/M496

$$$$

File : molbank-2006-M496-s001-mod.mol

 20 21  0  0  0  0  0  0  0  0999 V2000
   -0.3568    2.0731   -0.7646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5208    0.7013   -0.7204 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5675   -0.1177   -0.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8200    0.4351   -0.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9842    1.8069   -0.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8956    2.6260   -0.5729 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3495    2.4097   -0.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0341    2.5319   -1.4235 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2628    3.3268   -1.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3197    1.2091   -1.9950 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2884    0.4568   -1.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4999   -0.9033   -1.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6631   -1.9529   -2.0050 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7522    3.6865   -2.6292 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5672    2.8955   -3.4491 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7924    3.5527   -4.5578 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1290    4.7816   -4.4797 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4927    4.8361   -3.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6234    3.0694   -5.7184 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1193    5.8529   -5.5395 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  6  1  1  0  0  0
  5  7  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 12 13  3  0  0  0
  9 14  1  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 18 14  1  0  0  0
 16 19  1  0  0  0
 17 20  1  0  0  0
M  END
>  <MOL_ID>
molbank-2006-M496-s001-mod

>  <DOI>
10.3390/M496

$$$$

File : molbank-2006-M495-s001.mol

 20 21  0  0  0  0  0  0  0  0999 V2000
   -2.7917    0.6634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7917   -0.1616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0772   -0.5741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3627   -0.1616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3627    0.6634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0772    1.0760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6505    1.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0616    0.6634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7738    1.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0616   -0.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7738   -0.5699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7738   -1.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4860   -1.8033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4860    0.6634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5721   -0.1571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3792   -0.3286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7917    0.3859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2396    0.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4106    1.8033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7137   -1.0798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  6  1  1  0  0  0
  5  7  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 12 13  3  0  0  0
  9 14  1  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 18 14  1  0  0  0
 18 19  1  0  0  0
 16 20  1  0  0  0
M  END
>  <MOL_ID>
molbank-2006-M495-s001

>  <DOI>
10.3390/M495

$$$$

File : molbank-2006-M495-s001-mod.mol

 20 21  0  0  0  0  0  0  0  0999 V2000
   -0.2897    0.8308   -0.8995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1088   -0.5396   -0.9130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1483   -1.0730   -0.6982 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2245   -0.2360   -0.4702 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0438    1.1344   -0.4575 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7865    1.6678   -0.6710 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2171    2.0469   -0.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8514    2.3893   -1.4884 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8448    3.4575   -1.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4565    1.2037   -2.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7858    1.5069   -3.5730 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2776    0.2842   -4.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6572   -0.6594   -4.7348 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1576    4.7371   -1.1237 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8599    5.3372    0.1066 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2442    6.4675   -0.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1301    6.6233   -1.5136 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7046    5.5487   -2.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8104    5.2982   -3.5843 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7438    7.4344    0.9138 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  6  1  1  0  0  0
  5  7  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 12 13  3  0  0  0
  9 14  1  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 18 14  1  0  0  0
 18 19  1  0  0  0
 16 20  1  0  0  0
M  END
>  <MOL_ID>
molbank-2006-M495-s001-mod

>  <DOI>
10.3390/M495

$$$$

File : molbank-2006-M494-s001.mol

 24 25  0  0  0  0  0  0  0  0999 V2000
   -3.8381    0.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8381   -0.1621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1212   -0.5760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4043   -0.1621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4043    0.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1212    1.0795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6898    1.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9756    0.6656    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2611    1.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9756   -0.1593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2611   -0.5718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2611   -1.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4534   -1.8091    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4534    0.6656    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5399   -0.1576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3496   -0.3297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7633    0.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2095    1.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3811    1.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6850   -1.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2002   -1.7506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5054   -1.1696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0263   -0.5299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8381   -0.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  6  1  1  0  0  0
  5  7  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 12 13  3  0  0  0
  9 14  1  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 18 14  1  0  0  0
 18 19  1  0  0  0
 16 20  1  0  0  0
 20 21  2  0  0  0
 20 22  1  0  0  0
 22 23  1  0  0  0
 23 24  1  0  0  0
M  END
>  <MOL_ID>
molbank-2006-M494-s001

>  <DOI>
10.3390/M494

$$$$

File : molbank-2006-M494-s001-mod.mol

 24 25  0  0  0  0  0  0  0  0999 V2000
    0.6055   -0.3423   -2.8692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0261   -0.6800   -1.6868 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1966    0.0681   -0.5460 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0513    1.1538   -0.5874 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6837    1.4910   -1.7695 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4598    0.7436   -2.9106 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6151    2.6748   -1.8147 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9803    2.2362   -1.4958 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9520    3.3060   -1.7592 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0728    1.7717   -0.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3795    0.9999    0.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4164    0.4310    1.4460 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4448   -0.0081    2.4933 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1649    3.4276   -3.2036 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5539    4.2592   -3.9688 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9693    4.1190   -5.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9407    3.0894   -5.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0358    2.6856   -3.9210 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9396    1.6040   -3.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5091    4.8889   -6.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9749    4.6598   -7.4826 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    5.8459   -6.2359 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1676    6.5630   -7.4318 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1048    7.6019   -7.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  6  1  1  0  0  0
  5  7  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 12 13  3  0  0  0
  9 14  1  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 18 14  1  0  0  0
 18 19  1  0  0  0
 16 20  1  0  0  0
 20 21  2  0  0  0
 20 22  1  0  0  0
 22 23  1  0  0  0
 23 24  1  0  0  0
M  END
>  <MOL_ID>
molbank-2006-M494-s001-mod

>  <DOI>
10.3390/M494

$$$$

File : molbank-2006-M493-s002.mol

 23 24  0  0  0  0  0  0  0  0999 V2000
   -3.4323    0.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4323   -0.1621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7154   -0.5760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9986   -0.1621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9986    0.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7154    1.0795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2841    1.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5697    0.6656    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1448    1.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5697   -0.1593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1448   -0.5718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1448   -1.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8593   -1.8092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8593    0.6656    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9457   -0.1576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7554   -0.3297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1693    0.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6154    1.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7869    1.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0910   -1.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6060   -1.7507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9114   -1.1696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4323   -0.5299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  6  1  1  0  0  0
  5  7  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 12 13  3  0  0  0
  9 14  1  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 18 14  1  0  0  0
 18 19  1  0  0  0
 16 20  1  0  0  0
 20 21  2  0  0  0
 20 22  1  0  0  0
 22 23  1  0  0  0
M  END
>  <MOL_ID>
molbank-2006-M493-s002

>  <DOI>
10.3390/M493

$$$$

File : molbank-2006-M493-s002-mod.mol

 23 24  0  0  0  0  0  0  0  0999 V2000
   -0.2801    0.8184   -0.8634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976   -0.5515   -0.8913 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1620   -1.0852   -0.6932 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2393   -0.2489   -0.4675 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0570    1.1211   -0.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7971    1.6548   -0.6372 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2314    2.0328   -0.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8533    2.3880   -1.4766 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8469    3.4558   -1.3021 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4540    1.2090   -2.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7668    1.5252   -3.5786 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2549    0.3095   -4.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6317   -0.6288   -4.7676 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1599    4.7349   -1.1069 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8956    5.2601    0.0353 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2729    6.4107   -0.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1410    6.6130   -1.5238 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7187    5.5342   -2.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8399    5.2704   -3.5808 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8028    7.3153    0.9381 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2388    8.3523    0.6506 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9992    6.9912    2.2310 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5106    7.9281    3.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  6  1  1  0  0  0
  5  7  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 12 13  3  0  0  0
  9 14  1  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 18 14  1  0  0  0
 18 19  1  0  0  0
 16 20  1  0  0  0
 20 21  2  0  0  0
 20 22  1  0  0  0
 22 23  1  0  0  0
M  END
>  <MOL_ID>
molbank-2006-M493-s002-mod

>  <DOI>
10.3390/M493

$$$$

File : molbank-2006-M493-s001.mol

 23 24  0  0  0  0  0  0  0  0999 V2000
   -3.4323    0.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4323   -0.1621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7154   -0.5760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9986   -0.1621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9986    0.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7154    1.0795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2841    1.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5697    0.6656    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1448    1.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5697   -0.1593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1448   -0.5718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1448   -1.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8593   -1.8092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8593    0.6656    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9457   -0.1576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7554   -0.3297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1693    0.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6154    1.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7869    1.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0910   -1.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6060   -1.7507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9114   -1.1696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4323   -0.5299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  6  1  1  0  0  0
  5  7  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 12 13  3  0  0  0
  9 14  1  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 18 14  1  0  0  0
 18 19  1  0  0  0
 16 20  1  0  0  0
 20 21  2  0  0  0
 20 22  1  0  0  0
 22 23  1  0  0  0
M  END
>  <MOL_ID>
molbank-2006-M493-s001

>  <DOI>
10.3390/M493

$$$$

File : molbank-2006-M493-s001-mod.mol

 23 24  0  0  0  0  0  0  0  0999 V2000
   -0.2801    0.8184   -0.8634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976   -0.5515   -0.8913 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1620   -1.0852   -0.6932 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2393   -0.2489   -0.4675 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0570    1.1211   -0.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7971    1.6548   -0.6372 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2314    2.0328   -0.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8533    2.3880   -1.4766 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8469    3.4558   -1.3021 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4540    1.2090   -2.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7668    1.5252   -3.5786 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2549    0.3095   -4.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6317   -0.6288   -4.7676 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1599    4.7349   -1.1069 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8956    5.2601    0.0353 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2729    6.4107   -0.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1410    6.6130   -1.5238 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7187    5.5342   -2.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8399    5.2704   -3.5808 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8028    7.3153    0.9381 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2388    8.3523    0.6506 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9992    6.9912    2.2310 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5106    7.9281    3.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  6  1  1  0  0  0
  5  7  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 12 13  3  0  0  0
  9 14  1  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 18 14  1  0  0  0
 18 19  1  0  0  0
 16 20  1  0  0  0
 20 21  2  0  0  0
 20 22  1  0  0  0
 22 23  1  0  0  0
M  END
>  <MOL_ID>
molbank-2006-M493-s001-mod

>  <DOI>
10.3390/M493

$$$$

File : molbank-2006-M492-s001.mol

 27 30  0  0  0  0  0  0  0  0999 V2000
   -1.7874    1.6486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7874    0.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0729    0.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3584    0.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3584    1.6486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0729    2.0611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3560    0.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0705    0.8236    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0705    1.6486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3560    2.0611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3560   -0.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7826    2.0597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7826    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3584   -0.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3584   -1.6486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3560   -2.0611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0705   -1.6486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0705   -0.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7826   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4970   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2115   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2115    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4970    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4994    2.0597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2115    1.6486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4994    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2115    0.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  6  1  1  0  0  0
  4  7  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
 10  5  1  0  0  0
  7 11  1  0  0  0
  9 12  2  0  0  0
  8 13  1  0  0  0
 11 14  2  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 18 11  1  0  0  0
 13 19  2  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 23 13  1  0  0  0
  1 24  1  0  0  0
 24 25  1  0  0  0
  2 26  1  0  0  0
 26 27  1  0  0  0
M  END
>  <MOL_ID>
molbank-2006-M492-s001

>  <DOI>
10.3390/M492

$$$$

File : molbank-2006-M492-s001-mod.mol

 27 30  0  0  0  0  0  0  0  0999 V2000
   -0.0067    1.4049    0.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0255    0.0368    0.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2388   -0.6361    0.4620 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4050    0.0549    0.2217 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3821    1.4224   -0.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1690    2.0966   -0.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7449   -0.6447    0.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9313    0.1856   -0.0432 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7730    1.5015   -0.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5774    2.1047   -0.2724 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9269   -1.2945    1.5719 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7615    2.1746   -0.4929 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2080   -0.3872   -0.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6841   -2.6467    1.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8511   -3.2427    2.9617 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2613   -2.4867    4.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5050   -1.1348    3.8899 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3422   -0.5396    2.6529 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5518   -1.2960   -1.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8128   -1.8592   -1.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7324   -1.5195   -0.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3930   -0.6152    0.9034 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1357   -0.0437    0.9170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1963    2.0638    0.1859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1571    3.4675   -0.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1310   -0.6400    0.6897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0221   -2.0425    0.9406 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  6  1  1  0  0  0
  4  7  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
 10  5  1  0  0  0
  7 11  1  0  0  0
  9 12  2  0  0  0
  8 13  1  0  0  0
 11 14  2  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 18 11  1  0  0  0
 13 19  2  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 23 13  1  0  0  0
  1 24  1  0  0  0
 24 25  1  0  0  0
  2 26  1  0  0  0
 26 27  1  0  0  0
M  END
>  <MOL_ID>
molbank-2006-M492-s001-mod

>  <DOI>
10.3390/M492

$$$$

File : molbank-2006-M491-s001.mol

 22 23  0  0  0  0  0  0  0  0999 V2000
   -1.6863    0.6238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6863   -0.2040    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8990   -0.4597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8990    0.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8990   -0.4597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6863   -0.2040    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6863    0.6238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8990    0.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3538    1.1087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1074    0.7732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2675    1.9291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3538    1.1087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1074    0.7732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2675    1.9291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3538   -0.6889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3538   -1.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0681   -1.9291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6393   -1.9291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9248   -1.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2103   -1.9291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  1  2  0  0  0
  4  6  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
 10  6  1  0  0  0
  9 11  1  0  0  0
 11 12  1  0  0  0
 11 13  1  0  0  0
  1 14  1  0  0  0
 14 15  1  0  0  0
 14 16  1  0  0  0
  2 17  1  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 18 20  1  0  0  0
 20 21  1  0  0  0
 21 22  1  0  0  0
M  END
>  <MOL_ID>
molbank-2006-M491-s001

>  <DOI>
10.3390/M491

$$$$

File : molbank-2006-M491-s001-mod.mol

 22 23  0  0  0  0  0  0  0  0999 V2000
   -0.0163    1.3528    0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3390   -0.4218   -0.0130 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1044    0.6543   -0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2608    1.7874   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5754    0.6703   -0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3513    1.7194   -0.0286 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6991    1.3760   -0.0428 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8840    0.0961   -0.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5031   -0.5286   -0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2055   -0.6281   -0.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3421    0.3878   -0.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3713   -1.4160    1.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2475    2.2218    0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9787    3.4767    0.8532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5988    2.6264   -1.4128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1723   -0.8799    0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5891   -1.1725   -1.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9688   -0.6982   -2.3314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6494   -1.9601   -1.6484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9932   -2.1988   -3.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2188   -3.1117   -3.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  1  2  0  0  0
  4  6  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
 10  6  1  0  0  0
  9 11  1  0  0  0
 11 12  1  0  0  0
 11 13  1  0  0  0
  1 14  1  0  0  0
 14 15  1  0  0  0
 14 16  1  0  0  0
  2 17  1  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 18 20  1  0  0  0
 20 21  1  0  0  0
 21 22  1  0  0  0
M  END
>  <MOL_ID>
molbank-2006-M491-s001-mod

>  <DOI>
10.3390/M491

$$$$

File : molbank-2006-M490-s001.mol

 25 27  0  0  0  0  0  0  0  0999 V2000
   -0.6806    1.1392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6806    0.3141    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1040    0.0591    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5889    0.7266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1040    1.3941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4112    0.7266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8962    0.0591    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6808    0.3141    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6808    1.1392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8962    1.3941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3461    1.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0972    1.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601    2.4402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3459    1.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0971    1.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2600    2.4402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3459   -0.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0996    0.1663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7671   -0.3186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6808   -1.1392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9271   -1.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2597   -0.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3461   -1.6225    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -4.0972   -1.2880    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.2601   -2.4402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  1  2  0  0  0
  4  6  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
 10  6  1  0  0  0
  9 11  1  0  0  0
 11 12  1  0  0  0
 11 13  1  0  0  0
  1 14  1  0  0  0
 14 15  1  0  0  0
 14 16  1  0  0  0
  2 17  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 22 17  1  0  0  0
 20 23  1  0  0  0
 23 24  1  0  0  0
 23 25  2  0  0  0
M  END
>  <MOL_ID>
molbank-2006-M490-s001

>  <DOI>
10.3390/M490

$$$$

File : molbank-2006-M490-s001-mod.mol

 25 27  0  0  0  0  0  0  0  0999 V2000
    0.0508    1.3830    0.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0528    0.0312   -0.0894 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2293   -0.5158    0.0498 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0808    0.4773    0.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3498    1.6868    0.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5329    0.3472    0.4267 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3923    1.3118    0.6118 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6913    0.8368    0.7596 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7591   -0.4524    0.6810 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3401   -0.9357    0.4569 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9981   -1.3027    0.7944 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2286   -0.3995    0.8998 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9015   -2.1807    2.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0851    2.3688   -0.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8644    3.4996    0.9289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1402    2.9489   -1.4924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2355   -0.6888   -0.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4796   -1.8522    0.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6469   -2.5596    0.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5722   -2.1106   -0.7174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3319   -0.9527   -1.4343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1691   -0.2377   -1.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8224   -2.8712   -0.9403 N   0  3  0  0  0  0  0  0  0  0  0  0
   -5.0352   -3.8914   -0.3099 O   0  5  0  0  0  0  0  0  0  0  0  0
   -5.6382   -2.4769   -1.7542 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  1  2  0  0  0
  4  6  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
 10  6  1  0  0  0
  9 11  1  0  0  0
 11 12  1  0  0  0
 11 13  1  0  0  0
  1 14  1  0  0  0
 14 15  1  0  0  0
 14 16  1  0  0  0
  2 17  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 22 17  1  0  0  0
 20 23  1  0  0  0
 23 24  1  0  0  0
 23 25  2  0  0  0
M  END
>  <MOL_ID>
molbank-2006-M490-s001-mod

>  <DOI>
10.3390/M490

$$$$

File : molbank-2006-M489-s001.mol

 26 28  0  0  0  0  0  0  0  0999 V2000
   -0.4125    0.7121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    2.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    2.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    1.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8236   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8236   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6486   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0597   -0.7121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0597    0.7121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6486   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0597   -0.7121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0597    0.7121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6472   -1.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0597   -2.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8847   -2.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2972   -1.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8847   -0.7121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8847   -0.7121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2972   -1.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8847   -2.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0597   -2.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6472   -1.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8222   -1.4265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8222   -1.4265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  6  1  1  0  0  0
  1  7  1  0  0  0
  2  8  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 11  1  0  0  0
  7 12  2  0  0  0
 12 13  1  0  0  0
 12 14  1  0  0  0
 10 15  2  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 19 10  1  0  0  0
 13 20  2  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 22 23  1  0  0  0
 23 24  2  0  0  0
 24 13  1  0  0  0
 24 25  1  0  0  0
 15 26  1  0  0  0
M  END
>  <MOL_ID>
molbank-2006-M489-s001

>  <DOI>
10.3390/M489

$$$$

File : molbank-2006-M489-s001-mod.mol

 26 28  0  0  0  0  0  0  0  0999 V2000
   -0.0042    1.7292    0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3148    0.4091   -0.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6535    0.0284   -0.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6528    0.9406   -0.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3392    2.2379    0.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0234    2.6358    0.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3083    2.1190    0.1429 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6783   -0.4897   -0.6028 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6705   -1.1626   -1.7207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6662   -2.2192   -1.9494 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3596   -0.8564   -2.7773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7223    2.7365    1.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0852    3.2843    1.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8030    2.8882    2.3997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6276   -2.5081   -0.9683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5616   -3.5062   -1.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5454   -4.2134   -2.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5985   -3.9325   -3.3536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6654   -2.9394   -3.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5335    3.9470    2.4151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8127    4.4579    2.4572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6576    4.3179    1.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2282    3.6652    0.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9432    3.1506    0.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5205    2.5092   -0.9539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6420   -1.8135    0.1975 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  6  1  1  0  0  0
  1  7  1  0  0  0
  2  8  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 11  1  0  0  0
  7 12  2  0  0  0
 12 13  1  0  0  0
 12 14  1  0  0  0
 10 15  2  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 19 10  1  0  0  0
 13 20  2  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 22 23  1  0  0  0
 23 24  2  0  0  0
 24 13  1  0  0  0
 24 25  1  0  0  0
 15 26  1  0  0  0
M  END
>  <MOL_ID>
molbank-2006-M489-s001-mod

>  <DOI>
10.3390/M489

$$$$

File : molbank-2006-M488-s001.mol

 32 35  0  0  0  0  0  0  0  0999 V2000
   -1.9057    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3182    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9057   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0808   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6683    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0808    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1568    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5693   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3943   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8067    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3943    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5693    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6318    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5557    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1432    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9682    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3807    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7933    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7932   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6182   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0307    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6182    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7932    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2058    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0307    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4433    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0307   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2058   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8557    0.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -7.2682    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2682   -0.7145    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.2682    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  6  1  1  0  0  0
  5  7  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 12  7  1  0  0  0
 10 13  1  0  0  0
 13 14  2  0  0  0
  2 15  1  0  0  0
 15 16  2  0  0  0
 14 17  1  0  0  0
 16 18  1  0  0  0
 17 19  2  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 23 17  1  0  0  0
 18 24  2  0  0  0
 24 25  1  0  0  0
 25 26  2  0  0  0
 26 27  1  0  0  0
 27 28  2  0  0  0
 28 18  1  0  0  0
 21 29  1  0  0  0
 26 30  1  0  0  0
 29 31  1  0  0  0
 29 32  2  0  0  0
M  END
>  <MOL_ID>
molbank-2006-M488-s001

>  <DOI>
10.3390/M488

$$$$

File : molbank-2006-M488-s001-mod.mol

 32 35  0  0  0  0  0  0  0  0999 V2000
   -0.0169    1.3940    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2229   -0.6855   -0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4041    0.0203   -0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3839    1.4161   -0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1657    2.0976    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6561    2.1747   -0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6359    3.5705   -0.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8171    4.2764   -0.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0380    3.5949   -0.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0569    2.1969   -0.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8744    1.4932   -0.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2119    4.2949   -0.0400 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1876    3.9389    0.7473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1719   -0.7041    0.0099 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3309   -1.7198   -0.7927 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4522    4.6929    0.7398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5939   -2.4729   -0.7842 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5012    4.3140    1.5829 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6827    5.0249    1.5698 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8316    6.1109    0.7249 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7979    6.4920   -0.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6122    5.7879   -0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7671   -3.5630   -1.6443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9516   -4.2648   -1.6325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9744   -3.8922   -0.7682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8076   -2.8099    0.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6246   -2.1054    0.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1028    6.8688    0.7173 N   0  3  0  0  0  0  0  0  0  0  0  0
   -6.1404   -4.5874   -0.7604 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0145    6.5363    1.4534 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.2373    7.8251   -0.0250 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  6  1  1  0  0  0
  5  7  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 12  7  1  0  0  0
 10 13  1  0  0  0
 13 14  2  0  0  0
  2 15  1  0  0  0
 15 16  2  0  0  0
 14 17  1  0  0  0
 16 18  1  0  0  0
 17 19  2  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 23 17  1  0  0  0
 18 24  2  0  0  0
 24 25  1  0  0  0
 25 26  2  0  0  0
 26 27  1  0  0  0
 27 28  2  0  0  0
 28 18  1  0  0  0
 21 29  1  0  0  0
 26 30  1  0  0  0
 29 31  1  0  0  0
 29 32  2  0  0  0
M  END
>  <MOL_ID>
molbank-2006-M488-s001-mod

>  <DOI>
10.3390/M488

$$$$

File : molbank-2006-M487-s001.mol

 35 39  0  0  0  0  0  0  0  0999 V2000
   -3.6660    1.1572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6660    0.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9515   -0.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2370    0.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2370    1.1572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9515    1.5697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5250    1.5683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8129    1.1572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5250   -0.0789    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5250   -0.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2370   -1.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0984    1.5697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8129    0.3350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0984   -0.0775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0122   -0.8980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7948   -1.0695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2073   -0.3551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6553    0.2580    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6160    1.1572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3305    1.5697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3305    2.3947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6160    2.8072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0984    2.3947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6232   -1.4482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4078   -1.1932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0209   -1.7453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8494   -2.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0648   -2.8072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4517   -2.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0250   -0.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5099   -0.9366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3304   -0.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6660   -0.0967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1810    0.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3606    0.4846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  6  1  1  0  0  0
  5  7  1  0  0  0
  7  8  2  0  0  0
  4  9  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
  8 12  1  0  0  0
  8 13  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 18 14  1  0  0  0
 12 19  2  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 23 12  1  0  0  0
 15 24  1  0  0  0
 24 25  2  0  0  0
 25 26  1  0  0  0
 26 27  2  0  0  0
 27 28  1  0  0  0
 28 29  2  0  0  0
 29 24  1  0  0  0
 17 30  1  0  0  0
 30 31  2  0  0  0
 31 32  1  0  0  0
 32 33  2  0  0  0
 33 34  1  0  0  0
 34 35  2  0  0  0
 35 30  1  0  0  0
M  END
>  <MOL_ID>
molbank-2006-M487-s001

>  <DOI>
10.3390/M487

$$$$

File : molbank-2006-M487-s001-mod.mol

 35 39  0  0  0  0  0  0  0  0999 V2000
    1.8247    2.4373    2.6364 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4555    1.1042    2.6154 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8912    0.2725    1.5983 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7020    0.7712    0.5930 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0794    2.1241    0.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6322    2.9522    1.6421 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8785    2.6261   -0.3752 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5568    3.7654   -0.9742 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1436   -0.0682   -0.4344 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7483   -1.4788   -0.4488 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3614   -2.1678   -1.6695 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5157    4.4120   -1.9005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3076    4.3584   -0.7304 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1561    3.5974   -0.7995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1170    3.9745   -0.4706 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0952    3.0192   -0.6319 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7532    1.8475   -1.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9980    1.9159   -1.3417 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7571    3.8255   -2.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6459    4.4324   -3.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3077    5.6205   -3.6309 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0777    6.2072   -3.3927 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1781    5.6066   -2.5360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4083    5.2572    0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0735    6.3738   -0.6691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2161    7.6393   -0.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9843    7.7961    0.9408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4651    6.6869    1.6127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1849    5.4186    1.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6452    0.6922   -1.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1112   -0.5345   -1.7133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9486   -1.6081   -1.9367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3149   -1.4702   -1.7690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8507   -0.2563   -1.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0235    0.8233   -1.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  6  1  1  0  0  0
  5  7  1  0  0  0
  7  8  2  0  0  0
  4  9  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
  8 12  1  0  0  0
  8 13  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 18 14  1  0  0  0
 12 19  2  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 23 12  1  0  0  0
 15 24  1  0  0  0
 24 25  2  0  0  0
 25 26  1  0  0  0
 26 27  2  0  0  0
 27 28  1  0  0  0
 28 29  2  0  0  0
 29 24  1  0  0  0
 17 30  1  0  0  0
 30 31  2  0  0  0
 31 32  1  0  0  0
 32 33  2  0  0  0
 33 34  1  0  0  0
 34 35  2  0  0  0
 35 30  1  0  0  0
M  END
>  <MOL_ID>
molbank-2006-M487-s001-mod

>  <DOI>
10.3390/M487

$$$$

File : molbank-2009-M642-s001.mol

 37 38  0  0  0  0  0  0  0  0999 V2000
   81.0103  174.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  108.7231  158.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  136.4359  174.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  136.4359  206.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  108.7231  222.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   81.0103  206.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  164.1487  158.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  191.8615  174.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  219.5744  158.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  247.2872  174.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  275.0000  158.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  302.7129  174.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  330.4256  158.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  358.1384  174.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  385.8512  158.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  413.5641  174.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  441.2769  158.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  468.9897  174.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  468.9897  206.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  441.2769  222.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  413.5641  206.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   63.8284  164.0800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  108.7231  138.1600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  108.7231  241.8400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   63.8284  215.9200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  206.8215  142.8017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  232.3273  142.8017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  260.0401  189.1983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  234.5343  189.1983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  315.4658  189.1983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  289.9600  189.1983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  317.6727  142.8017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  343.1786  142.8017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  441.2769  138.1600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  486.1717  164.0800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  486.1717  215.9200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  441.2769  241.8400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 16 21  2  0  0  0  0
  1 22  1  0  0  0  0
  2 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
A  004
N
A  007
S
A  008
S
A  011
O
A  014
S
A  015
S
A  021
N
M  END
>  <MOL_ID>
molbank-2009-M642-s001

>  <DOI>
10.3390/M642

$$$$

File : molbank-2009-M642-s001-mod.mol

 37 38  0  0  0  0  0  0  0  0999 V2000
   -0.0167    1.3785    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2275   -0.6643   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3616    0.0201   -0.0199 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3733    1.3396   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1948    2.0581    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2703   -2.4257   -0.0231 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2625   -2.8760   -2.0230 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0171   -2.7724   -2.4715 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7756   -3.9397   -1.8365 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1578   -3.8581   -2.1898 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9600   -4.9076   -1.6447 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4131   -4.7203   -2.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4313   -6.0526   -1.3936 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.8093   -7.7006   -2.4423 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.7900   -7.6334   -3.9046 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0260   -8.2728   -3.9363 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7851   -8.2118   -5.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2816   -7.5109   -6.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0478   -6.9003   -6.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3422   -6.9793   -4.9659 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9523    1.9179    0.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9214   -0.5641    0.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3173    1.8643   -0.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2144    3.1379    0.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1185   -2.8202   -3.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4298   -1.8309   -2.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6743   -3.8919   -0.7523 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3629   -4.8812   -2.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9040   -4.8800   -0.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5926   -5.8692   -2.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4691   -4.7480   -3.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7804   -3.7587   -1.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3874   -8.8089   -3.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7480   -8.6979   -5.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8500   -7.4442   -7.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6528   -6.3544   -6.9223 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 16 21  2  0  0  0  0
  1 22  1  0  0  0  0
  2 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
A  004
N
A  007
S
A  008
S
A  011
O
A  014
S
A  015
S
A  021
N
M  END
>  <MOL_ID>
molbank-2009-M642-s001-mod

>  <DOI>
10.3390/M642

$$$$

File : molbank-2009-M641-s001.mol

 18 20  0  0  0  0  0  0  0  0999 V2000
    3.5403   -6.3541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5391   -7.0648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1539   -7.4194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7662   -7.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7633   -6.3505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1521   -5.9997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3834   -5.9662    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.0292   -5.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7375   -5.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9959   -6.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9986   -7.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6079   -5.9601    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    7.2194   -6.3160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8296   -5.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8305   -5.2539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2159   -4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6003   -5.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9254   -7.4186    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  7 10  1  0  0  0  0
  2  3  1  0  0  0  0
 10 11  2  0  0  0  0
  5  6  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
  6  1  1  0  0  0  0
  1  2  2  0  0  0  0
  5  7  1  0  0  0  0
  9  8  1  0  0  0  0
  7  9  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  2 18  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2009-M641-s001

>  <DOI>
10.3390/M641

$$$$

File : molbank-2009-M641-s001-mod.mol

 18 20  0  0  0  0  0  0  0  0999 V2000
   -0.3192    1.1886    0.6742 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7916    2.0130    0.6490 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0442    1.4778    0.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1852    0.1200    0.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0748   -0.7031    0.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1770   -0.1690    0.4574 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2291   -2.1834   -0.0217 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.0483   -3.0189   -0.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7839   -2.7324   -1.3786 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4280   -2.8241    0.6288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4203   -3.0599   -0.0274 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3975   -3.1352    1.9398 N   0  0  3  0  0  0  0  0  0  0  0  0
    3.5926   -3.6570    2.6199 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8360   -2.8249    3.8834 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6142   -2.8098    4.6989 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5070   -2.1570    3.9876 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1698   -2.9560    2.7298 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6136    3.7184    0.9206 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  7 10  1  0  0  0  0
  2  3  1  0  0  0  0
 10 11  2  0  0  0  0
  5  6  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
  6  1  1  0  0  0  0
  1  2  2  0  0  0  0
  5  7  1  0  0  0  0
  9  8  1  0  0  0  0
  7  9  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  2 18  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2009-M641-s001-mod

>  <DOI>
10.3390/M641

$$$$

File : molbank-2009-M640-s002.mol

 21 23  0  0  0  0  0  0  0  0999 V2000
    6.6437   -8.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3486   -8.1818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4618   -8.8978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6053   -8.8398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0580   -9.2793    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    7.7418   -7.5847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4289   -6.9531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0648   -9.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4508  -10.3408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4572  -11.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0623  -11.3911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6745  -11.0343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6741  -10.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1975   -7.6701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4536   -7.0119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0081   -6.4621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3078   -6.5733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0553   -7.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5024   -7.7860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8608   -6.0237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1614   -6.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  2  6  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
  2  1  1  0  0  0  0
  1 14  1  0  0  0  0
  6  7  2  0  0  0  0
 14 15  2  0  0  0  0
  3  1  2  0  0  0  0
 15 16  1  0  0  0  0
  5  8  1  0  0  0  0
 16 17  2  0  0  0  0
  4  2  2  0  0  0  0
 17 18  1  0  0  0  0
  8  9  2  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
  5  3  1  0  0  0  0
 17 20  1  0  0  0  0
  9 10  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2009-M640-s002

>  <DOI>
10.3390/M640

$$$$

File : molbank-2009-M640-s002-mod.mol

 21 23  0  0  0  0  0  0  0  0999 V2000
   -0.0178    1.4644    0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2791    1.8307    0.0299 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3211   -0.4102    0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0885    0.6915    0.0353 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.1856   -0.8665   -0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0570   -2.0730   -0.0196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4892    0.6980    0.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1906   -0.5005    0.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5715   -0.4909    0.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2557    0.7107    0.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5602    1.9059    0.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1792    1.9029    0.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1611    2.3622    0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1115    3.5758   -0.6816 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2100    4.4091   -0.6852 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3647    4.0411   -0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4174    2.8335    0.6757 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3206    1.9981    0.6877 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4456    4.8643   -0.0135 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6003    4.4239    0.7039 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  2  6  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
  2  1  1  0  0  0  0
  1 14  1  0  0  0  0
  6  7  2  0  0  0  0
 14 15  2  0  0  0  0
  3  1  2  0  0  0  0
 15 16  1  0  0  0  0
  5  8  1  0  0  0  0
 16 17  2  0  0  0  0
  4  2  2  0  0  0  0
 17 18  1  0  0  0  0
  8  9  2  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
  5  3  1  0  0  0  0
 17 20  1  0  0  0  0
  9 10  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2009-M640-s002-mod

>  <DOI>
10.3390/M640

$$$$

File : molbank-2009-M640-s001.mol

 29 32  0  0  0  0  0  0  0  0999 V2000
    6.6437   -8.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3486   -8.1818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4618   -8.8978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6053   -8.8398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0580   -9.2793    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    7.7418   -7.5847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0648   -9.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4508  -10.3408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4572  -11.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0623  -11.3911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6745  -11.0343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6741  -10.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1975   -7.6701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4536   -7.0119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0081   -6.4621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3078   -6.5733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0553   -7.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5024   -7.7860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8608   -6.0237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1614   -6.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4489   -7.6262    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8384   -7.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5452   -7.0793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9346   -6.4884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6170   -5.8544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9061   -5.8149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5198   -6.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5863   -5.1829    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.0057   -5.2623    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  2  0  0  0  0
  5  7  1  0  0  0  0
 14 15  1  0  0  0  0
  3  1  2  0  0  0  0
 15 16  2  0  0  0  0
  7  8  2  0  0  0  0
 16 17  1  0  0  0  0
  4  2  2  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
  8  9  1  0  0  0  0
 16 19  1  0  0  0  0
  5  3  1  0  0  0  0
 19 20  1  0  0  0  0
  9 10  2  0  0  0  0
  6 21  1  0  0  0  0
  5  4  1  0  0  0  0
 21 22  1  0  0  0  0
 10 11  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 11 12  2  0  0  0  0
 24 25  2  0  0  0  0
 12  7  1  0  0  0  0
 25 26  1  0  0  0  0
  2  6  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
  1 13  1  0  0  0  0
 26 28  1  0  0  0  0
  2  1  1  0  0  0  0
 25 29  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2009-M640-s001

>  <DOI>
10.3390/M640

$$$$

File : molbank-2009-M640-s001-mod.mol

 29 32  0  0  0  0  0  0  0  0999 V2000
   -0.0158    1.3124    0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3610    1.7312    0.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1395    0.6273    0.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3229   -0.4585    0.0122 N   0  0  3  0  0  0  0  0  0  0  0  0
   -1.8455    3.1582    0.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7340   -1.7979    0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7894   -2.8156   -0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1979   -4.1349   -0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5459   -4.4429    0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4891   -3.4317    0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0869   -2.1104    0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1731    2.1999    0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3301    1.8224    0.6819 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4356    2.6469    0.6693 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3966    3.8520   -0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2455    4.2309   -0.6959 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1372    3.4102   -0.6876 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4873    4.6625   -0.0291 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3782    5.8876   -0.7566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7816    3.7053   -1.3291 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1827    5.0225   -1.5716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1225    5.5420   -2.8579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5191    6.8439   -3.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9765    7.6309   -2.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0372    7.1151   -0.7682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6472    5.8114   -0.5271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6102    8.1049    0.5379 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.3638    8.9037   -2.2883 F   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  2  0  0  0  0
  5  7  1  0  0  0  0
 14 15  1  0  0  0  0
  3  1  2  0  0  0  0
 15 16  2  0  0  0  0
  7  8  2  0  0  0  0
 16 17  1  0  0  0  0
  4  2  2  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
  8  9  1  0  0  0  0
 16 19  1  0  0  0  0
  5  3  1  0  0  0  0
 19 20  1  0  0  0  0
  9 10  2  0  0  0  0
  6 21  1  0  0  0  0
  5  4  1  0  0  0  0
 21 22  1  0  0  0  0
 10 11  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 11 12  2  0  0  0  0
 24 25  2  0  0  0  0
 12  7  1  0  0  0  0
 25 26  1  0  0  0  0
  2  6  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
  1 13  1  0  0  0  0
 26 28  1  0  0  0  0
  2  1  1  0  0  0  0
 25 29  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2009-M640-s001-mod

>  <DOI>
10.3390/M640

$$$$

File : molbank-2009-M639-s001.mol

 14 15  0  0  0  0  0  0  0  0999 V2000
    4.1500   -6.0666    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.8193   -5.5842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5625   -4.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7375   -4.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4807   -5.5842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1500   -6.8916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4332   -7.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4328   -8.1265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1478   -8.5398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8647   -8.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8615   -7.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2528   -4.1282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4323   -4.2142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0472   -4.1282    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  6  7  2  0  0  0  0
  2  3  2  0  0  0  0
  7  8  1  0  0  0  0
  1  2  1  0  0  0  0
  8  9  2  0  0  0  0
  3  4  1  0  0  0  0
  9 10  1  0  0  0  0
  5  1  1  0  0  0  0
 10 11  2  0  0  0  0
 11  6  1  0  0  0  0
  4 12  1  0  0  0  0
  1  6  1  0  0  0  0
 12 13  1  0  0  0  0
  4  5  2  0  0  0  0
  3 14  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2009-M639-s001

>  <DOI>
10.3390/M639

$$$$

File : molbank-2009-M639-s001-mod.mol

 14 15  0  0  0  0  0  0  0  0999 V2000
   -0.0163    1.3543    0.0095 N   0  0  3  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2966   -0.3977   -0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0983    0.7548   -0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3106    1.8030   -0.0008 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1603    2.1634    0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0343    3.5462    0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1638    4.3411    0.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4192    3.7611    0.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5479    2.3843    0.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4222    1.5841    0.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4578    0.7797   -0.0272 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0831    2.0646   -0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9162   -2.1842   -0.0274 Br  0  0  0  0  0  0  0  0  0  0  0  0
  6  7  2  0  0  0  0
  2  3  2  0  0  0  0
  7  8  1  0  0  0  0
  1  2  1  0  0  0  0
  8  9  2  0  0  0  0
  3  4  1  0  0  0  0
  9 10  1  0  0  0  0
  5  1  1  0  0  0  0
 10 11  2  0  0  0  0
 11  6  1  0  0  0  0
  4 12  1  0  0  0  0
  1  6  1  0  0  0  0
 12 13  1  0  0  0  0
  4  5  2  0  0  0  0
  3 14  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2009-M639-s001-mod

>  <DOI>
10.3390/M639

$$$$

File : molbank-2009-M638-s001.mol

 14 16  0  0  0  0  0  0  0  0999 V2000
    0.2125   -2.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2125   -3.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9245   -3.5417    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.9245   -1.8917    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6365   -2.3083    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6410   -3.1298    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4237   -3.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9029   -2.7121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4164   -2.0503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1333   -2.6875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6670   -1.2643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6829   -4.1626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8458   -1.5083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0458   -3.8417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  5  4  1  0  0  0  0
  4 10  1  1  0  0  0
 10  3  1  1  0  0  0
  5  6  1  0  0  0  0
  9 11  2  0  0  0  0
  7 12  2  0  0  0  0
  1  2  2  0  0  0  0
  5 13  1  6  0  0  0
  1  4  1  0  0  0  0
  6 14  1  6  0  0  0
M  END
>  <MOL_ID>
molbank-2009-M638-s001

>  <DOI>
10.3390/M638

$$$$

File : molbank-2009-M638-s001-mod.mol

 14 16  0  0  0  0  0  0  0  0999 V2000
    0.2125   -2.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2125   -3.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9245   -3.5417    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.9245   -1.8917    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6365   -2.3083    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6410   -3.1298    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4237   -3.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9029   -2.7121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4164   -2.0503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1333   -2.6875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6670   -1.2643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6829   -4.1626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8458   -1.5083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0458   -3.8417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  5  4  1  0  0  0  0
  4 10  1  1  0  0  0
 10  3  1  1  0  0  0
  5  6  1  0  0  0  0
  9 11  2  0  0  0  0
  7 12  2  0  0  0  0
  1  2  2  0  0  0  0
  5 13  1  6  0  0  0
  1  4  1  0  0  0  0
  6 14  1  6  0  0  0
M  END
>  <MOL_ID>
molbank-2009-M638-s001-mod

>  <DOI>
10.3390/M638

$$$$

File : molbank-2009-M637-s001.mol

 77 92  0  0  0  0  0  0  0  0999 V2000
    0.6389    1.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3074    2.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3396    2.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6200    1.6850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0323    1.1917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1674    0.0215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6419   -0.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3725   -0.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3428    0.4528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1269    0.0889    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3211    0.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3211   -0.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5960   -0.5392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0513   -1.0946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5795   -1.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3396   -2.2915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4422   -2.2915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3938    1.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5960    0.6632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3748    1.4828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5745    0.7279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4342   -1.3507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6821   -1.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3965   -1.2886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9896   -1.8979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9464    1.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9275    2.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9679   -1.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7902   -2.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3428   -3.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0870   -2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2917   -2.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7390   -1.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7040    1.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2540    2.3212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0545    3.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2997    3.2756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7497    2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7335    2.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2889    3.3430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0328    3.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2378    2.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6851    1.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7148   -1.6310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2595   -2.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0328   -2.9331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2889   -3.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7335   -2.5666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0812    4.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6663    4.7206    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.0548    2.1056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6371    2.6879    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.1379   -3.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7230   -4.5751    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -4.0600   -1.9815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6344   -2.5666    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.6663    5.5456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3833    5.9580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1005    5.5456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1005    4.7206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3833    4.3055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4350    2.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0173    3.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8016    3.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0011    4.0681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4160    3.4778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5099   -5.3729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0870   -5.9580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8875   -5.7451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0979   -4.9498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5128   -4.3702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4322   -2.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0173   -2.9331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8071   -3.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0118   -3.9603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4267   -3.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0351    0.0687    0.0000 Zn  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  1  5  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
 11 12  2  0
 12 13  1  0
 10 13  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
  1 18  1  0
 18 19  2  0
  4 20  1  0
 20 21  2  0
 10 21  1  0
 11 21  1  0
  9 19  1  0
  6 19  1  0
  7 22  1  0
 22 23  2  0
 17 23  1  0
 14 23  1  0
 13 24  1  0
 15 24  2  0
 22 25  1  0
 18 26  1  0
 20 27  1  0
 24 28  1  0
 25 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 25 33  1  0
 26 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 26 38  1  0
 27 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 27 43  1  0
 28 44  2  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 28 48  1  0
 40 49  1  0
 49 50  1  0
 35 51  1  0
 51 52  1  0
 30 53  1  0
 53 54  1  0
 45 55  1  0
 55 56  1  0
 50 57  2  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  2  0
 50 61  1  0
 52 62  2  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  2  0
 52 66  1  0
 54 67  2  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  2  0
 54 71  1  0
 56 72  2  0
 72 73  1  0
 73 74  2  0
 74 75  1  0
 75 76  2  0
 56 76  1  0
  5 77  1  0
 14 77  1  0
 10 77  1  6
  6 77  1  6
M  CHG  4  50   1  52   1  54   1  56   1
M  END
>  <MOL_ID>
molbank-2009-M637-s001

>  <DOI>
10.3390/M637

$$$$

File : molbank-2009-M637-s001-mod.mol

 77 92  0  0  0  0  0  0  0  0999 V2000
   -0.0164    1.3549    0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3380   -0.4129    0.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0875    0.7117    0.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2921    1.7505   -0.0009 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4658    4.4574    0.2048 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0073    5.1356   -0.8522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1604    5.7560   -0.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6038    4.7785    0.5900 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3612    3.5664    0.6826 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    2.7556    1.7061 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4839    3.7085    0.8134 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4141    3.7338   -0.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2706    3.8820   -1.9102 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5215    3.7785   -2.4508 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3622    3.9669   -3.7862 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0388    4.4312   -3.9949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0121    2.4129    0.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6631    3.7275    0.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3620    1.0702    1.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    2.3630    1.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2782    5.2178   -2.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4529    4.5649   -2.7728 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6347    3.7104   -1.4925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6256    5.9861   -3.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4404    2.0425    0.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2039   -0.0030    1.6014 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0199    3.6143   -1.9986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3504    5.3349   -4.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1925    6.0581   -4.8937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3197    7.4257   -4.7259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6040    8.0776   -3.7366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7633    7.3661   -2.9068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0920    1.5057   -0.8042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4252    1.1617   -0.7191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1168    1.3480    0.4648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4774    1.8800    1.5711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1434    2.2224    1.5021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7468   -0.7510    2.6886 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5376   -1.7515    3.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7811   -2.0144    2.6675 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2405   -1.2767    1.5902 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4579   -0.2777    1.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5760    4.6693   -2.7253 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8697    4.5731   -3.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6159    3.4345   -2.9466 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0709    2.3849   -2.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7810    2.4701   -1.7473 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0462   -2.5598    4.3876 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3129   -3.7309    3.9009 N   0  3  0  0  0  0  0  0  0  0  0  0
   -5.1301    0.5823   -1.9184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0044   -0.8772   -1.9007 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.9754    5.3572   -5.9739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2680    4.9242   -5.4373 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.4715    5.7105   -3.9787 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1333    6.6406   -3.0604 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.9696   -4.8526    3.6780 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3114   -5.9778    3.2188 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9448   -5.9162    2.9932 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2886   -4.7198    3.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0126   -3.6374    3.7022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9237   -1.5933   -1.2834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8385   -2.9722   -1.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7703   -3.6003   -1.8681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8239   -2.8142   -2.5074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9780   -1.4407   -2.5072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3015    5.7396   -5.5159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5363    5.3655   -5.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6798    4.1162   -4.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5709    3.2864   -4.3726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3690    3.7272   -4.8933 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4050    6.4552   -2.7648 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0625    7.3120   -1.9025 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3681    8.3762   -1.3476 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0326    8.5391   -1.6824 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4432    7.6444   -2.5555 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8454    3.4258   -0.2419 Zn  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  1  5  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
 11 12  2  0
 12 13  1  0
 10 13  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
  1 18  1  0
 18 19  2  0
  4 20  1  0
 20 21  2  0
 10 21  1  0
 11 21  1  0
  9 19  1  0
  6 19  1  0
  7 22  1  0
 22 23  2  0
 17 23  1  0
 14 23  1  0
 13 24  1  0
 15 24  2  0
 22 25  1  0
 18 26  1  0
 20 27  1  0
 24 28  1  0
 25 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 25 33  1  0
 26 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 26 38  1  0
 27 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 27 43  1  0
 28 44  2  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 28 48  1  0
 40 49  1  0
 49 50  1  0
 35 51  1  0
 51 52  1  0
 30 53  1  0
 53 54  1  0
 45 55  1  0
 55 56  1  0
 50 57  2  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  2  0
 50 61  1  0
 52 62  2  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  2  0
 52 66  1  0
 54 67  2  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  2  0
 54 71  1  0
 56 72  2  0
 72 73  1  0
 73 74  2  0
 74 75  1  0
 75 76  2  0
 56 76  1  0
  5 77  1  0
 14 77  1  0
 10 77  1  0
  6 77  1  0
M  CHG  4  50   1  52   1  54   1  56   1
M  END
>  <MOL_ID>
molbank-2009-M637-s001-mod

>  <DOI>
10.3390/M637

$$$$

File : molbank-2009-M636-s001.mol

 28 30  0  0  0  0  0  0  0  0999 V2000
    8.5821   -4.7085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1696   -5.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7262   -6.0439    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.4735   -5.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3893   -4.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9706   -4.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1623   -4.8904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0756   -5.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8247   -6.0466    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3825   -5.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3794   -3.9977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6894   -2.5722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8620   -2.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4473   -3.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8588   -4.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6893   -4.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1003   -3.2869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9291   -3.2863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6250   -3.2845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2083   -3.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3375   -3.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1667   -3.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9667   -3.2833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2042   -5.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3458   -6.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5792   -3.2792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2000   -6.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3417   -5.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  2  0  0  0  0
  3  4  1  0  0  0  0
 15 16  1  0  0  0  0
  4  5  2  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
  7  8  2  0  0  0  0
 17 18  1  0  0  0  0
  8  9  1  0  0  0  0
 14 19  1  0  0  0  0
  9 10  1  0  0  0  0
 19 20  2  0  0  0  0
 10  6  2  0  0  0  0
 18 21  2  0  0  0  0
  5  1  1  0  0  0  0
 21 22  1  0  0  0  0
 20 11  1  0  0  0  0
  6  7  1  0  0  0  0
 11 23  2  0  0  0  0
 11  6  1  0  0  0  0
  1  2  2  0  0  0  0
 10 24  1  0  0  0  0
 12 13  2  0  0  0  0
  8 25  1  0  0  0  0
 22 26  2  0  0  0  0
 22  1  1  0  0  0  0
 13 14  1  0  0  0  0
  4 27  1  0  0  0  0
  2  3  1  0  0  0  0
  2 28  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2009-M636-s001

>  <DOI>
10.3390/M636

$$$$

File : molbank-2009-M636-s001-mod.mol

 28 30  0  0  0  0  0  0  0  0999 V2000
   -0.0175    1.4399    0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2278    1.9900    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252    0.7771   -0.0169 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2302   -0.5082   -0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1985   -3.8169    0.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0328   -4.6691    0.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3330   -5.9624    0.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0728   -6.1923    0.1319 S   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3681   -4.5137    0.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1293   -2.3458    0.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0664    0.2190    0.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2794   -0.4073    0.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4578    0.3491    0.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3920    1.7480    0.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1790    2.3743    0.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0006    1.6179    0.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6941    2.2925    0.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7643   -0.3255    0.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8278   -1.6738    0.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5583    1.5634    0.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2568    2.2354    0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1541   -1.6879    0.1516 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7380   -3.8859    0.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3203   -7.0782    0.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1995    3.4520    0.0379 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5533   -1.9801   -0.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5094    3.4705    0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  2  0  0  0  0
  3  4  1  0  0  0  0
 15 16  1  0  0  0  0
  4  5  2  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
  7  8  2  0  0  0  0
 17 18  1  0  0  0  0
  8  9  1  0  0  0  0
 14 19  1  0  0  0  0
  9 10  1  0  0  0  0
 19 20  2  0  0  0  0
 10  6  2  0  0  0  0
 18 21  2  0  0  0  0
  5  1  1  0  0  0  0
 21 22  1  0  0  0  0
 20 11  1  0  0  0  0
  6  7  1  0  0  0  0
 11 23  2  0  0  0  0
 11  6  1  0  0  0  0
  1  2  2  0  0  0  0
 10 24  1  0  0  0  0
 12 13  2  0  0  0  0
  8 25  1  0  0  0  0
 22 26  2  0  0  0  0
 22  1  1  0  0  0  0
 13 14  1  0  0  0  0
  4 27  1  0  0  0  0
  2  3  1  0  0  0  0
  2 28  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2009-M636-s001-mod

>  <DOI>
10.3390/M636

$$$$

File : molbank-2009-M635-s001.mol

 39 45  0  0  0  0  0  0  0  0999 V2000
    4.4000   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4000   -1.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0120   -2.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6199   -1.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6199   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0120   -0.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4931   -0.9708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1188   -0.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7300   -0.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7275   -1.6755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3425   -2.0359    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.9540   -0.9714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9475   -1.6773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5513   -2.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1663   -1.6862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1689   -0.9771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5603   -0.6240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4943   -1.6815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1206   -2.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3250   -2.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -3.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7875   -0.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2500   -0.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9000   -0.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0208   -0.0792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5146   -0.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1258   -0.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1234   -1.5630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7383   -1.9234    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    9.3457   -0.8589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3433   -1.5648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9471   -1.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5622   -1.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5648   -0.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9561   -0.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9016   -1.5690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5164   -1.9235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7208   -2.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8167   -3.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 10 19  2  0  0  0  0
  7 18  2  0  0  0  0
  9 10  1  0  0  0  0
 11 20  1  0  0  0  0
 10 11  1  0  0  0  0
 20 21  1  0  0  0  0
 11 13  1  0  0  0  0
 16 22  1  0  0  0  0
 22  1  2  0  0  0  0
 12  9  1  0  0  0  0
  5 23  2  0  0  0  0
  4  5  1  0  0  0  0
 23 24  1  0  0  0  0
  5  6  1  0  0  0  0
  6 25  2  0  0  0  0
 12 13  2  0  0  0  0
 26 24  1  0  0  0  0
 13 14  1  0  0  0  0
  1  2  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 31  1  0  0  0  0
 30 27  1  0  0  0  0
 14 15  2  0  0  0  0
  8  7  1  0  0  0  0
 30 31  2  0  0  0  0
 15 16  1  0  0  0  0
 31 32  1  0  0  0  0
  1  6  1  0  0  0  0
 32 33  2  0  0  0  0
 16 17  2  0  0  0  0
 33 34  1  0  0  0  0
 17 12  1  0  0  0  0
 34 35  2  0  0  0  0
 35 30  1  0  0  0  0
 26 27  2  0  0  0  0
  8  9  2  0  0  0  0
  2  3  1  0  0  0  0
 36 37  1  0  0  0  0
 28 37  2  0  0  0  0
 24 36  2  0  0  0  0
  3  4  1  0  0  0  0
 29 38  1  0  0  0  0
 18 19  1  0  0  0  0
 38 39  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2009-M635-s001

>  <DOI>
10.3390/M635

$$$$

File : molbank-2009-M635-s001-mod.mol

 39 45  0  0  0  0  0  0  0  0999 V2000
    0.2408    1.3679    0.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2764    2.1661   -0.6103 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6029    2.8199   -1.8198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5140    3.7579   -1.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5417    2.9527   -0.5849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0260    2.0628    0.4744 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4732    1.5455    1.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1051    1.3856    0.9569 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5672    0.1617    0.5680 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4148   -0.9047    0.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6325   -1.9924   -0.1121 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.1878   -0.3354    0.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2936   -1.6721   -0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1354   -2.4120   -0.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9073   -1.8463   -0.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7895   -0.5129    0.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9383    0.2427    0.5845 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3127    0.4928    0.6828 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7930   -0.7240    0.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1522   -3.2992   -0.5224 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3275   -4.1883    0.7103 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4605    0.0867    0.5233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8619    3.0410   -0.8566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3520    4.0575   -1.7981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6009    1.9118    1.5392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7925    5.3372   -1.8003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2642    6.2880   -2.6952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2973    5.9631   -3.5914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5718    7.0763   -4.3595 N   0  0  3  0  0  0  0  0  0  0  0  0
   -2.9092    7.6951   -2.9595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7491    8.1279   -3.9961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6374    9.4342   -4.4621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7090   10.2882   -3.9063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8799    9.8584   -2.8819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9760    8.5680   -2.4065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3789    3.7429   -2.7008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8441    4.6799   -3.5749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5899    7.1361   -5.4112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9217    7.5854   -4.8068 C   0  0  0  0  0  0  0  0  0  0  0  0
 10 19  2  0  0  0  0
  7 18  2  0  0  0  0
  9 10  1  0  0  0  0
 11 20  1  0  0  0  0
 10 11  1  0  0  0  0
 20 21  1  0  0  0  0
 11 13  1  0  0  0  0
 16 22  1  0  0  0  0
 22  1  2  0  0  0  0
 12  9  1  0  0  0  0
  5 23  2  0  0  0  0
  4  5  1  0  0  0  0
 23 24  1  0  0  0  0
  5  6  1  0  0  0  0
  6 25  2  0  0  0  0
 12 13  2  0  0  0  0
 26 24  1  0  0  0  0
 13 14  1  0  0  0  0
  1  2  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 31  1  0  0  0  0
 30 27  1  0  0  0  0
 14 15  2  0  0  0  0
  8  7  1  0  0  0  0
 30 31  2  0  0  0  0
 15 16  1  0  0  0  0
 31 32  1  0  0  0  0
  1  6  1  0  0  0  0
 32 33  2  0  0  0  0
 16 17  2  0  0  0  0
 33 34  1  0  0  0  0
 17 12  1  0  0  0  0
 34 35  2  0  0  0  0
 35 30  1  0  0  0  0
 26 27  2  0  0  0  0
  8  9  2  0  0  0  0
  2  3  1  0  0  0  0
 36 37  1  0  0  0  0
 28 37  2  0  0  0  0
 24 36  2  0  0  0  0
  3  4  1  0  0  0  0
 29 38  1  0  0  0  0
 18 19  1  0  0  0  0
 38 39  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2009-M635-s001-mod

>  <DOI>
10.3390/M635

$$$$

File : molbank-2009-M634-s001.mol

 34 36  0  0  0  0  0  0  0  0  1 V2000
   17.2872  -21.4303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9572  -21.4303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9522  -17.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2872  -19.1267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9205  -18.4617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9205  -19.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7687  -17.7967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7687  -20.4567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6169  -18.4617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6169  -19.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1854  -18.0507    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1854  -20.2027    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.9672  -19.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2922  -17.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9572  -19.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9622  -17.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2922  -20.2785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2972  -19.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9622  -20.2785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2822  -17.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9472  -16.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2772  -16.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9422  -15.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2722  -15.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9372  -14.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2672  -14.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9322  -13.3676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2622  -13.3676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9272  -12.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2572  -12.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9222  -11.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2522  -11.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9172   -9.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2472   -9.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  2  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 10  9  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 12  1  0  0  0  0
 15 14  1  0  0  0  0
 16 14  2  0  0  0  0
 17 15  2  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 19 18  2  0  0  0  0
 13 18  1  0  0  0  0
  4 15  1  0  0  0  0
  3  4  1  0  0  0  0
 20  3  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
  2 17  1  0  0  0  0
  1  2  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2009-M634-s001

>  <DOI>
10.3390/M634

$$$$

File : molbank-2009-M634-s001-mod.mol

 34 36  0  0  0  0  0  0  0  0  1 V2000
   -0.0173    1.4248    0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2070   -4.1719    0.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1122   -2.7511    0.1113 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5931    0.6765    6.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3700    2.0158    5.7655 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3045    0.3974    7.2942 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8429    3.0383    6.5853 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7588    1.4100    8.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5335    2.7347    7.7374 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.1839    5.2109 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4684    2.0619    4.2526 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4662    0.3050    4.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3191   -2.6398    2.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6822   -2.0098    1.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8986   -1.8919    3.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6263   -0.6188    1.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8460   -0.4978    3.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2056    0.1364    2.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4870   -4.8313   -0.9631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3855   -6.3526   -0.8355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0794   -7.0119   -2.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9779   -8.5332   -1.9014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6719   -9.1925   -3.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5704  -10.7138   -2.9674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2644  -11.3732   -4.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1628  -12.8945   -4.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8568  -13.5538   -5.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7553  -15.0751   -5.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4493  -15.7344   -6.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3478  -17.2557   -6.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0417  -17.9151   -7.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9402  -19.4364   -7.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6342  -20.0957   -8.4247 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  2  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 10  9  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 12  1  0  0  0  0
 15 14  1  0  0  0  0
 16 14  2  0  0  0  0
 17 15  2  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 19 18  2  0  0  0  0
 13 18  1  0  0  0  0
  4 15  1  0  0  0  0
  3  4  1  0  0  0  0
 20  3  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
  2 17  1  0  0  0  0
  1  2  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2009-M634-s001-mod

>  <DOI>
10.3390/M634

$$$$

File : molbank-2009-M633-s001.mol

 31 33  0  0  0  0  0  0  0  0  1 V2000
   21.7279  -11.4776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4250  -12.6849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9153  -11.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9153  -13.3819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7080  -11.2908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7080  -14.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5007  -11.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5007  -13.3819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2411  -11.5571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0605  -12.6849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2411  -13.8127    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.4546  -12.6849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6368  -12.6849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3339  -13.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2428  -12.6849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6368  -15.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5457  -13.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2428  -15.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1516  -13.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7279  -13.8922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8190  -12.6849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5161  -11.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9102  -11.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6072  -10.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0013  -10.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6983   -9.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0924   -9.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7894   -7.8557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1835   -7.8557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8805   -6.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2746   -6.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  3  1  0  0  0  0
  4  3  1  0  0  0  0
 10  9  2  0  0  0  0
 11  4  1  0  0  0  0
 11 10  1  0  0  0  0
 10 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 13  2  0  0  0  0
 16 14  2  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 18 17  2  0  0  0  0
 17 19  1  0  0  0  0
 12 19  2  0  0  0  0
 14 20  1  0  0  0  0
  2 20  1  0  0  0  0
 21  2  1  0  0  0  0
 22 21  1  0  0  0  0
  1  2  2  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2009-M633-s001

>  <DOI>
10.3390/M633

$$$$

File : molbank-2009-M633-s001-mod.mol

 31 33  0  0  0  0  0  0  0  0  1 V2000
   -1.0488    1.9239    0.2561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0039    1.3343    0.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0514   -5.0769    2.7061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7030   -4.8917    1.4806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7111   -5.8190    3.7108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9696   -5.4307    1.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9610   -6.3360    3.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5921   -6.1511    2.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8383   -4.5003    2.7465 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4356   -3.8640    1.6942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6561   -3.9396    0.4310 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2391   -3.2307    1.5805 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0854   -0.6296   -0.9509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1936   -0.6374    0.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2989   -1.2702   -0.8412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5214   -1.2916    1.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6343   -1.9302    0.3471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7323   -1.9353    1.4178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9283   -2.6152    0.4700 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2919    2.1012    0.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0069    3.5968    0.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3225    4.3754    0.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0374    5.8711    0.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3531    6.6497    0.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0680    8.1454    0.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3837    8.9240    0.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0986   10.4196    0.4715 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4142   11.1983    0.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1292   12.6939    0.5609 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4448   13.4725    0.4998 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  3  1  0  0  0  0
  4  3  1  0  0  0  0
 10  9  2  0  0  0  0
 11  4  1  0  0  0  0
 11 10  1  0  0  0  0
 10 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 13  2  0  0  0  0
 16 14  2  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 18 17  2  0  0  0  0
 17 19  1  0  0  0  0
 12 19  2  0  0  0  0
 14 20  1  0  0  0  0
  2 20  1  0  0  0  0
 21  2  1  0  0  0  0
 22 21  1  0  0  0  0
  1  2  2  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2009-M633-s001-mod

>  <DOI>
10.3390/M633

$$$$

File : molbank-2009-M632-s001.mol

 31 32  0  0  0  0  0  0  0  0  1 V2000
   24.2410  -22.0372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.2360  -20.8853    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.5710  -19.7335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2410  -19.7335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5760  -20.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5760  -18.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2460  -20.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2460  -18.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5810  -19.7335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5610  -19.7335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2260  -20.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2310  -19.7335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5610  -22.0372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5660  -20.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2310  -22.0372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2510  -19.7335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2560  -18.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2510  -17.4299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5860  -18.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5910  -19.7335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2610  -19.7335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5960  -20.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2660  -20.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6010  -22.0372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2710  -22.0372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6060  -23.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2760  -23.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6110  -24.3408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2810  -24.3408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6160  -25.4926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2860  -25.4926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  6  4  2  0  0  0  0
  7  5  2  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
  9  8  2  0  0  0  0
  3  4  1  0  0  0  0
  2  3  2  0  0  0  0
  1  5  1  0  0  0  0
 11 10  1  0  0  0  0
 12 10  2  0  0  0  0
 13 11  2  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 15 14  2  0  0  0  0
  2 14  1  0  0  0  0
 18 19  2  0  0  0  0
 17 19  1  0  0  0  0
 16 19  1  0  0  0  0
 20 17  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
  9 16  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2009-M632-s001

>  <DOI>
10.3390/M632

$$$$

File : molbank-2009-M632-s001-mod.mol

 31 32  0  0  0  0  0  0  0  0  1 V2000
    2.3801   -1.2569    1.4551 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1788    0.0868    3.1832 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0803    0.0227    2.4824 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0657   -0.7009    1.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2328   -1.3252    0.7337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1123   -0.7767    0.4529 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2081   -2.0095   -0.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1225   -1.4607   -0.7413 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0343   -2.0779   -1.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8163    0.8805    6.6908 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2207    2.1260    6.7837 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8059    0.1951    5.4939 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6110    2.6928    5.6784 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1924    0.7611    4.3741 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5931    2.0186    4.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0150   -2.7503   -2.3850 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2559   -4.8878   -3.5981 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1532   -4.6460   -1.2565 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1377   -4.0864   -2.3273 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3827   -6.3732   -3.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5028   -7.1868   -4.5445 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6295   -8.6723   -4.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7496   -9.4859   -5.4909 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8764  -10.9714   -5.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9965  -11.7850   -6.4372 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1232  -13.2705   -6.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2433  -14.0841   -7.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3701  -15.5696   -7.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4902  -16.3832   -8.3300 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6169  -17.8687   -7.9862 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7370  -18.6823   -9.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  6  4  2  0  0  0  0
  7  5  2  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
  9  8  2  0  0  0  0
  3  4  1  0  0  0  0
  2  3  2  0  0  0  0
  1  5  1  0  0  0  0
 11 10  1  0  0  0  0
 12 10  2  0  0  0  0
 13 11  2  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 15 14  2  0  0  0  0
  2 14  1  0  0  0  0
 18 19  2  0  0  0  0
 17 19  1  0  0  0  0
 16 19  1  0  0  0  0
 20 17  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
  9 16  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2009-M632-s001-mod

>  <DOI>
10.3390/M632

$$$$

File : molbank-2009-M631-s001.mol

 34 35  0  0  0  0  0  0  0  0  2 V2000
   30.2260  -23.1890    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   24.2410  -22.0372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.2360  -20.8853    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.5710  -19.7335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2410  -19.7335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5760  -20.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5760  -18.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2460  -20.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2460  -18.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5810  -19.7335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5610  -19.7335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2260  -20.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2310  -19.7335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5610  -22.0372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5660  -20.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2310  -22.0372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2510  -19.7335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2560  -18.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2510  -17.4299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5860  -18.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5910  -19.7335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2610  -19.7335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5960  -20.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2660  -20.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6010  -22.0372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2710  -22.0372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6060  -23.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2760  -23.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6110  -24.3408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2810  -24.3408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6160  -25.4926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2860  -25.4926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5560  -23.1890    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   29.5610  -24.3408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  2  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 10  9  2  0  0  0  0
  4  5  1  0  0  0  0
  3  4  2  0  0  0  0
  2  6  1  0  0  0  0
 12 11  1  0  0  0  0
 13 11  2  0  0  0  0
 14 12  2  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 16 15  2  0  0  0  0
  3 15  1  0  0  0  0
  1 14  1  0  0  0  0
 19 20  2  0  0  0  0
 18 20  1  0  0  0  0
 17 20  1  0  0  0  0
 21 18  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 10 17  1  0  0  0  0
 33  1  1  0  0  0  0
 34  1  2  0  0  0  0
M  CHG  2   1   1  33  -1
M  END
>  <MOL_ID>
molbank-2009-M631-s001

>  <DOI>
10.3390/M631

$$$$

File : molbank-2009-M631-s001-mod.mol

 34 35  0  0  0  0  0  0  0  0  2 V2000
    1.6523   -1.3535   -4.2184 N   0  3  0  0  0  0  0  0  0  0  0  0
   -4.4336   -3.5451   -2.8756 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2563   -2.9679   -1.7980 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5161   -3.7849   -0.8147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7718   -4.5467   -0.8050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6953   -4.3980   -1.8530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0511   -5.4283    0.2452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8731   -5.1240   -1.8384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2266   -6.1442    0.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1394   -5.9952   -0.7918 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5377   -0.9086   -0.6613 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2823   -0.8228   -1.8247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6426   -1.6218   -0.6452 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8492   -1.4508   -2.9789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0862   -2.2581   -1.8069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3298   -2.1673   -2.9773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2969   -6.7054   -0.7815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7346   -8.4097   -1.8427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5023   -7.9409   -2.4332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4294   -7.6685   -1.7078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6195   -9.4456   -2.9628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9446  -10.1982   -3.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8294  -11.2341   -4.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1545  -11.9866   -4.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0394  -13.0225   -5.4767 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3645  -13.7750   -5.6137 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2493  -14.8109   -6.7337 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5744  -15.5634   -6.8707 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4593  -16.5993   -7.9907 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7844  -17.3518   -8.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6692  -18.3877   -9.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9943  -19.1402   -9.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6932   -0.7210   -4.2214 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2749   -1.9100   -5.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  2  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 10  9  2  0  0  0  0
  4  5  1  0  0  0  0
  3  4  2  0  0  0  0
  2  6  1  0  0  0  0
 12 11  1  0  0  0  0
 13 11  2  0  0  0  0
 14 12  2  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 16 15  2  0  0  0  0
  3 15  1  0  0  0  0
  1 14  1  0  0  0  0
 19 20  2  0  0  0  0
 18 20  1  0  0  0  0
 17 20  1  0  0  0  0
 21 18  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 10 17  1  0  0  0  0
 33  1  1  0  0  0  0
 34  1  2  0  0  0  0
M  CHG  2   1   1  33  -1
M  END
>  <MOL_ID>
molbank-2009-M631-s001-mod

>  <DOI>
10.3390/M631

$$$$

File : molbank-2009-M630-s001.mol

 33 34  0  0  0  0  0  0  0  0  1 V2000
   30.8910  -24.3408    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.2260  -23.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2410  -22.0372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.2360  -20.8853    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.5710  -19.7335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2410  -19.7335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5760  -20.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5760  -18.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2460  -20.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2460  -18.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5810  -19.7335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5610  -19.7335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2260  -20.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2310  -19.7335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5610  -22.0372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5660  -20.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2310  -22.0372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2510  -19.7335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2560  -18.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2510  -17.4299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5860  -18.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5910  -19.7335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2610  -19.7335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5960  -20.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2660  -20.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6010  -22.0372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2710  -22.0372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6060  -23.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2760  -23.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6110  -24.3408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2810  -24.3408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6160  -25.4926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2860  -25.4926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
  8  6  2  0  0  0  0
  9  7  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 11 10  2  0  0  0  0
  5  6  1  0  0  0  0
  4  5  2  0  0  0  0
  3  7  1  0  0  0  0
 13 12  1  0  0  0  0
 14 12  2  0  0  0  0
 15 13  2  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 17 16  2  0  0  0  0
  4 16  1  0  0  0  0
  2 15  1  0  0  0  0
 20 21  2  0  0  0  0
 19 21  1  0  0  0  0
 18 21  1  0  0  0  0
 22 19  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 11 18  1  0  0  0  0
  1  2  3  0  0  0  0
M  END
>  <MOL_ID>
molbank-2009-M630-s001

>  <DOI>
10.3390/M630

$$$$

File : molbank-2009-M630-s001-mod.mol

 33 34  0  0  0  0  0  0  0  0  1 V2000
    2.9382   -0.1403    8.7664 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4406    0.3150    7.8522 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3801   -1.2569    1.4551 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1788    0.0870    3.1831 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0803    0.0228    2.4824 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0657   -0.7009    1.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2328   -1.3251    0.7337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1123   -0.7766    0.4529 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2081   -2.0095   -0.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1225   -1.4607   -0.7413 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0343   -2.0779   -1.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6043    2.7009    5.6742 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2092    2.1456    6.7846 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5918    2.0197    4.4737 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8134    0.8888    6.6999 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1924    0.7615    4.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8048    0.1950    5.4910 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0150   -2.7503   -2.3850 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2559   -4.8878   -3.5981 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1532   -4.6460   -1.2565 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1377   -4.0864   -2.3273 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3827   -6.3732   -3.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5028   -7.1869   -4.5445 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6295   -8.6723   -4.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7496   -9.4860   -5.4908 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8764  -10.9714   -5.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9965  -11.7851   -6.4372 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1232  -13.2705   -6.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2433  -14.0842   -7.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3701  -15.5696   -7.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4902  -16.3832   -8.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6169  -17.8687   -7.9862 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7370  -18.6823   -9.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
  8  6  2  0  0  0  0
  9  7  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 11 10  2  0  0  0  0
  5  6  1  0  0  0  0
  4  5  2  0  0  0  0
  3  7  1  0  0  0  0
 13 12  1  0  0  0  0
 14 12  2  0  0  0  0
 15 13  2  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 17 16  2  0  0  0  0
  4 16  1  0  0  0  0
  2 15  1  0  0  0  0
 20 21  2  0  0  0  0
 19 21  1  0  0  0  0
 18 21  1  0  0  0  0
 22 19  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 11 18  1  0  0  0  0
  1  2  3  0  0  0  0
M  END
>  <MOL_ID>
molbank-2009-M630-s001-mod

>  <DOI>
10.3390/M630

$$$$

File : molbank-2009-M629-s001.mol

 32 33  0  0  0  0  0  0  0  0  1 V2000
   30.2260  -23.1890    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   24.2410  -22.0372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.2360  -20.8853    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.5710  -19.7335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2410  -19.7335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5760  -20.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5760  -18.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2460  -20.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2460  -18.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5810  -19.7335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5610  -19.7335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2260  -20.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2310  -19.7335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5610  -22.0372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5660  -20.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2310  -22.0372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2510  -19.7335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2560  -18.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2510  -17.4299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5860  -18.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5910  -19.7335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2610  -19.7335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5960  -20.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2660  -20.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6010  -22.0372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2710  -22.0372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6060  -23.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2760  -23.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6110  -24.3408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2810  -24.3408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6160  -25.4926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2860  -25.4926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  2  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 10  9  2  0  0  0  0
  4  5  1  0  0  0  0
  3  4  2  0  0  0  0
  2  6  1  0  0  0  0
 12 11  1  0  0  0  0
 13 11  2  0  0  0  0
 14 12  2  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 16 15  2  0  0  0  0
  3 15  1  0  0  0  0
  1 14  1  0  0  0  0
 19 20  2  0  0  0  0
 18 20  1  0  0  0  0
 17 20  1  0  0  0  0
 21 18  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 10 17  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2009-M629-s001

>  <DOI>
10.3390/M629

$$$$

File : molbank-2009-M629-s001-mod.mol

 32 33  0  0  0  0  0  0  0  0  1 V2000
   -0.1333    4.2559    5.8082 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3801   -1.2569    1.4551 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1788    0.0868    3.1832 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0803    0.0227    2.4824 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0657   -0.7009    1.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2328   -1.3252    0.7337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1123   -0.7767    0.4529 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2081   -2.0095   -0.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1225   -1.4607   -0.7413 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0343   -2.0779   -1.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8168    0.8796    6.6911 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2215    2.1252    6.7852 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8061    0.1949    5.4940 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6112    2.6930    5.6795 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1924    0.7611    4.3741 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5933    2.0183    4.4750 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0150   -2.7503   -2.3850 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2559   -4.8878   -3.5981 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1532   -4.6460   -1.2565 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1377   -4.0864   -2.3273 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3827   -6.3732   -3.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5028   -7.1868   -4.5445 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6295   -8.6723   -4.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7496   -9.4859   -5.4909 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8764  -10.9714   -5.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9965  -11.7850   -6.4372 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1232  -13.2705   -6.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2433  -14.0841   -7.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3701  -15.5696   -7.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4902  -16.3832   -8.3300 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6169  -17.8687   -7.9862 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7370  -18.6823   -9.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  2  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 10  9  2  0  0  0  0
  4  5  1  0  0  0  0
  3  4  2  0  0  0  0
  2  6  1  0  0  0  0
 12 11  1  0  0  0  0
 13 11  2  0  0  0  0
 14 12  2  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 16 15  2  0  0  0  0
  3 15  1  0  0  0  0
  1 14  1  0  0  0  0
 19 20  2  0  0  0  0
 18 20  1  0  0  0  0
 17 20  1  0  0  0  0
 21 18  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 10 17  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2009-M629-s001-mod

>  <DOI>
10.3390/M629

$$$$

File : molbank-2009-M628-s001.mol

 22 23  0  0  0  0  0  0  0  0999 V2000
   -0.2412   -0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0662   -0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3211   -1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6537   -1.5106    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0137   -1.0256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5511    0.4264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2437    0.4264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1058   -1.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0642    0.3402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5491    1.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3696    0.9214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2136    1.7613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8545    1.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5190    2.3425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750    1.5026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3394    2.2563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0340    1.0937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7189   -0.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5035   -0.9835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6750   -1.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0619   -2.3425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2773   -2.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  1  2  0
  2  6  1  0
  1  7  1  0
  3  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
  6 17  3  0
  8 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22  8  1  0
M  END
>  <MOL_ID>
molbank-2009-M628-s001

>  <DOI>
10.3390/M628

$$$$

File : molbank-2009-M628-s001-mod.mol

 22 23  0  0  0  0  0  0  0  0999 V2000
   -0.0169    1.3921    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2864   -0.5419   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3480    0.8112   -0.0160 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1357    1.9947    0.0019 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1847   -0.8054    0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2142    2.1062    0.0193 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6580   -1.9710   -0.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1944    3.5070    0.0269 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3519    4.1973    0.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5273    3.5407    0.0383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3347    5.4123    0.0427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7337    4.3487    0.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7621    5.2385   -1.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9601    3.4340    0.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7501    5.2250    1.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1262   -1.4411    0.0146 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0031   -2.3458   -0.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3432   -3.6826   -0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3550   -4.6512   -0.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0203   -4.2869   -0.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6660   -2.9538   -0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  1  2  0
  2  6  1  0
  1  7  1  0
  3  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
  6 17  3  0
  8 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22  8  1  0
M  END
>  <MOL_ID>
molbank-2009-M628-s001-mod

>  <DOI>
10.3390/M628

$$$$

File : molbank-2009-M627-s001.mol

 32 36  0  0  0  0  0  0  0  0999 V2000
  219.2872  236.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  219.2872  204.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  274.7128  204.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  274.7128  236.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  247.0000  188.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  247.0000  252.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  247.0000  156.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  247.0000  284.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  191.5744  188.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  302.4256  252.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  302.4256  188.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  305.7705  156.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  337.0713  149.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  353.0713  177.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  191.5744  252.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  188.2295  283.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  156.9287  290.4779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  140.9288  262.7650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  385.0713  177.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  401.0713  149.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  385.0713  121.8093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  353.0713  121.8093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  108.9288  262.7649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   92.9286  290.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  108.9286  318.1906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  140.9286  318.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  331.6591  201.0156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  162.3409  238.9844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  331.6591  233.0156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  162.3409  206.9844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   92.9286  345.9034    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  401.0713   94.0965    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  2  9  2  0  0  0  0
  4 10  2  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  3 11  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
  1 15  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 13 22  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 17 26  1  0  0  0  0
 11 27  1  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 18 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 25 31  1  0  0  0  0
 21 32  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2009-M627-s001

>  <DOI>
10.3390/M627

$$$$

File : molbank-2009-M627-s001-mod.mol

 32 36  0  0  0  0  0  0  0  0999 V2000
   -0.0183    1.4948    0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3026   -0.0878   -0.8470 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3975    1.3359   -0.3883 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0671   -0.7099   -0.3905 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    2.0423    0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9886   -2.1724   -0.3599 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5289    3.4278    0.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9886   -0.6010    0.3670 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4870    1.8684   -0.3669 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3442   -0.1250   -2.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4610   -0.2274   -3.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0475   -0.2273   -4.4960 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6451   -0.1193   -4.4885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7586    1.9850   -1.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0791    2.2198   -1.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3748    2.6794   -2.6229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1461    2.6838   -3.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9567   -0.0936   -5.6973 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6528   -0.1738   -6.8831 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0378   -0.2804   -6.8856 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7338   -0.3077   -5.7094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1097    3.0808   -4.6406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2722    3.4635   -5.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4833    3.4576   -4.5924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5415    3.0715   -3.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2489   -0.0651   -3.1707 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1834    2.2623   -2.4175 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3306    0.0111   -2.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7605    2.1692   -2.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0634    3.9887   -5.4851 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.9675   -0.3895   -8.5287 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  2  9  2  0  0  0  0
  4 10  2  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  3 11  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
  1 15  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 13 22  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 17 26  1  0  0  0  0
 11 27  1  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 18 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 25 31  1  0  0  0  0
 21 32  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2009-M627-s001-mod

>  <DOI>
10.3390/M627

$$$$

File : molbank-2009-M626-s002.mol

 14 15  0  0  0  0  0  0  0  0999 V2000
   -1.4289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  6 11  1  0
  1 12  1  0
  7 13  2  0
  9 14  1  6
M  END
>  <MOL_ID>
molbank-2009-M626-s002

>  <DOI>
10.3390/M626

$$$$

File : molbank-2009-M626-s002-mod.mol

 14 15  0  0  0  0  0  0  0  0999 V2000
   -0.0168    1.3871    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1910   -0.6777   -0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3942    0.0339   -0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3876    1.4396   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1714    2.1099    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6842   -0.6728   -0.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9169    0.1654   -0.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7388    1.5024    0.4293 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5471    2.1392   -0.0311 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1424    3.4706    0.0089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2047    2.0444    0.0189 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7594   -1.8641    0.2008 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8624    2.3449    0.1650 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  6 11  1  0
  1 12  1  0
  7 13  2  0
  9 14  1  0
M  END
>  <MOL_ID>
molbank-2009-M626-s002-mod

>  <DOI>
10.3390/M626

$$$$

File : molbank-2009-M625-s001.mol

 22 25  0  0  0  0  0  0  0  0999 V2000
   -1.4289   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.2062    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.4437    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.2687    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.2687    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.4437    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0161    0.4838    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6036    1.1983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.2687    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.4437    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10  5  2  0
  1 11  1  0
  2 12  1  0
  3 13  1  0
  7 14  1  0
  8 15  1  0
 10 16  1  0
 16 17  2  0
 17 18  1  0
 18  6  2  0
 19 20  1  0
 20 16  1  0
 19  9  2  0
 17 21  1  0
 18 22  1  0
M  END
>  <MOL_ID>
molbank-2009-M625-s001

>  <DOI>
10.3390/M625

$$$$

File : molbank-2009-M625-s001-mod.mol

 22 25  0  0  0  0  0  0  0  0999 V2000
   -0.0167    1.3792    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809   -0.7380   -0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4085   -0.0777   -0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3860    1.3344   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1897    2.0870    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7018   -0.7577   -0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8820   -0.0816   -0.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8886    1.3841   -0.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5843    2.0227   -0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5289    2.2317    0.0214 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5098   -0.8573    0.0114 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1259   -2.4731   -0.0201 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7332   -2.4934   -0.0427 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.3819   -0.9555   -0.0571 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7080    3.4020   -0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5069    4.1335   -0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2977    3.4948    0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7416    2.3827   -0.0359 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0526    3.6158   -0.0243 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5599    5.8687    0.0066 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1537    4.4471    0.0220 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10  5  2  0
  1 11  1  0
  2 12  1  0
  3 13  1  0
  7 14  1  0
  8 15  1  0
 10 16  1  0
 16 17  2  0
 17 18  1  0
 18  6  2  0
 19 20  1  0
 20 16  1  0
 19  9  2  0
 17 21  1  0
 18 22  1  0
M  END
>  <MOL_ID>
molbank-2009-M625-s001-mod

>  <DOI>
10.3390/M625

$$$$

File : molbank-2009-M624-s001.mol

 81 93  0  0  0  0  0  0  0  0  3 V2000
   20.8832  -12.5457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8832  -13.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8729  -11.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8729  -14.2955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8627  -12.5457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8627  -13.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8729  -10.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8934  -14.2955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8524  -14.2955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8627   -9.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8627  -10.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8729   -8.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8832   -9.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8832  -10.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9139  -14.2955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9139  -15.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9036  -13.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9036  -16.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8934  -15.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8524  -15.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8422  -16.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8319  -15.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8422  -13.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8319  -14.2955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8729   -7.2963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.8832   -6.7130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8934   -7.2963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9591   -6.8218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7396   -7.6887    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.1564   -8.6990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.0153   -8.4564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9241  -16.0453    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.9241  -17.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8217  -16.0453    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8217  -17.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8115  -17.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9344  -17.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0000  -17.3206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7806  -18.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.1973  -19.1977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.0563  -18.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5485  -19.1977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6895  -18.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9652  -18.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7458  -17.3206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2016   -5.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6308   -9.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2654  -10.9523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5798  -11.8960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7910   -9.8866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4196  -11.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9452  -10.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5772   -3.7592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3347   -4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6867   -3.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5536   -4.1793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3110   -5.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2426  -16.1795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6718  -20.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7276  -13.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6182  -14.2580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5945  -14.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3757  -15.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3520  -15.8191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3064  -21.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6207  -22.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8319  -20.3853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4606  -22.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9861  -21.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5033  -16.1795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0740  -20.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3938  -15.8191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1513  -14.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3702  -15.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0182  -13.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1276  -14.2580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7597  -21.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2852  -22.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1251  -22.3947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9139  -20.3853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4394  -21.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  3  7  1  0  0  0  0
  2  8  1  0  0  0  0
  6  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 10  2  0  0  0  0
  7 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14  7  1  0  0  0  0
 14 13  2  0  0  0  0
 16 15  1  0  0  0  0
 17 15  2  0  0  0  0
 18 16  2  0  0  0  0
  8 17  1  0  0  0  0
 19 18  1  0  0  0  0
 19  8  2  0  0  0  0
 21 20  1  0  0  0  0
  9 20  2  0  0  0  0
 22 21  2  0  0  0  0
 23  9  1  0  0  0  0
 24 22  1  0  0  0  0
 24 23  2  0  0  0  0
 12 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 29 28  2  0  0  0  0
 27 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 27  2  0  0  0  0
 31 30  1  0  0  0  0
 16 32  1  0  0  0  0
 32 33  2  0  0  0  0
 22 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 33 37  1  0  0  0  0
 39 38  2  0  0  0  0
 37 38  1  0  0  0  0
 40 39  1  0  0  0  0
 41 37  2  0  0  0  0
 41 40  1  0  0  0  0
 43 42  1  0  0  0  0
 44 42  1  0  0  0  0
 36 43  2  0  0  0  0
 45 44  2  0  0  0  0
 45 36  1  0  0  0  0
 28 46  1  0  0  0  0
 30 47  1  0  0  0  0
 49 48  1  0  0  0  0
 50 48  2  0  0  0  0
 51 49  2  0  0  0  0
 47 50  1  0  0  0  0
 52 51  1  0  0  0  0
 52 47  2  0  0  0  0
 54 53  1  0  0  0  0
 55 53  2  0  0  0  0
 46 54  2  0  0  0  0
 56 55  1  0  0  0  0
 57 46  1  0  0  0  0
 57 56  2  0  0  0  0
 38 58  1  0  0  0  0
 40 59  1  0  0  0  0
 61 60  1  0  0  0  0
 62 60  2  0  0  0  0
 63 61  2  0  0  0  0
 64 62  1  0  0  0  0
 58 63  1  0  0  0  0
 58 64  2  0  0  0  0
 66 65  1  0  0  0  0
 67 65  2  0  0  0  0
 68 66  2  0  0  0  0
 59 67  1  0  0  0  0
 69 68  1  0  0  0  0
 69 59  2  0  0  0  0
 45 70  1  0  0  0  0
 42 71  1  0  0  0  0
 70 72  1  0  0  0  0
 73 72  2  0  0  0  0
 74 70  2  0  0  0  0
 75 73  1  0  0  0  0
 76 74  1  0  0  0  0
 76 75  2  0  0  0  0
 78 77  1  0  0  0  0
 71 77  2  0  0  0  0
 79 78  2  0  0  0  0
 80 71  1  0  0  0  0
 81 79  1  0  0  0  0
 81 80  2  0  0  0  0
M  END
>  <MOL_ID>
molbank-2009-M624-s001

>  <DOI>
10.3390/M624

$$$$

File : molbank-2009-M624-s001-mod.mol

 81 93  0  0  0  0  0  0  0  0  3 V2000
   -0.7888    2.4742    1.9640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2582    1.2441    2.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3809    2.5383    1.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5579    0.0781    2.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0813    1.3723    0.9119 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6119    0.1422    1.3658 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8806    3.8481    0.7272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5035    1.1759    3.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3579   -1.0994    1.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5740    5.1410   -0.3790 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1089    3.9260    0.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8147    6.2972   -0.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5813    6.2166    0.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1191    5.0002    0.9241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1286   -0.1214    4.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8316    1.0486    4.7212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9731   -0.0566    3.6746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3570    2.2833    4.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2011    2.3450    3.5248 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5295   -1.0344    0.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2228   -2.1860   -0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7526   -3.4209    0.4525 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8904   -2.3305    1.5080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5787   -3.4844    1.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2754    7.5050   -0.6234 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5513    8.2174   -1.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3339    7.6462   -2.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7616    8.3827   -2.6738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6477    7.4934   -3.0629 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1984    6.2164   -2.7153 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0043    6.3087   -2.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9796    0.9857    5.4615 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1764    1.8339    6.4337 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4400   -4.5659    0.1584 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6526   -5.4565    1.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3908   -6.6861    0.7726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4094    1.7664    7.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4614    0.7479    7.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3805    1.0609    8.0206 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9938    2.2251    8.6905 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8059    2.6459    8.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3356   -8.6704    0.9393 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6240   -7.7522    1.6195 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5712   -8.2136   -0.3604 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0216   -7.0288   -0.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8520    9.8518   -2.8487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8837    5.0220   -2.9722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7320    3.8600   -3.9638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2375    2.6629   -3.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0586    5.0393   -3.7123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0647    2.6416   -2.7470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3866    3.8175   -2.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3779   11.7552   -4.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2958   10.3866   -4.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0204   12.5960   -3.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5852   12.0709   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4990   10.7040   -1.8033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4835   -0.4140    6.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7280    2.8550    9.7036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5252   -2.5848    4.4969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3598   -2.2590    5.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6713   -1.8335    4.6856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3330   -1.1781    6.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6565   -0.7504    5.5406 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6646    2.9470   11.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1777    4.0987   11.7054 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9433    2.3239   10.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9654    4.6272   11.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2394    4.0087   10.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0386   -6.1949   -1.7324 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7709   -9.8980    1.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3005   -4.8283   -1.6453 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3156   -4.0572   -2.7896 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7985   -6.7752   -2.9771 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0714   -4.6375   -4.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8162   -5.9939   -4.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5012  -10.7683    0.6560 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9292  -11.9778    1.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6310  -12.3227    2.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4779  -10.2449    2.7670 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9040  -11.4583    3.2705 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  3  7  1  0  0  0  0
  2  8  1  0  0  0  0
  6  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 10  2  0  0  0  0
  7 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14  7  1  0  0  0  0
 14 13  2  0  0  0  0
 16 15  1  0  0  0  0
 17 15  2  0  0  0  0
 18 16  2  0  0  0  0
  8 17  1  0  0  0  0
 19 18  1  0  0  0  0
 19  8  2  0  0  0  0
 21 20  1  0  0  0  0
  9 20  2  0  0  0  0
 22 21  2  0  0  0  0
 23  9  1  0  0  0  0
 24 22  1  0  0  0  0
 24 23  2  0  0  0  0
 12 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 29 28  2  0  0  0  0
 27 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 27  2  0  0  0  0
 31 30  1  0  0  0  0
 16 32  1  0  0  0  0
 32 33  2  0  0  0  0
 22 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 33 37  1  0  0  0  0
 39 38  2  0  0  0  0
 37 38  1  0  0  0  0
 40 39  1  0  0  0  0
 41 37  2  0  0  0  0
 41 40  1  0  0  0  0
 43 42  1  0  0  0  0
 44 42  1  0  0  0  0
 36 43  2  0  0  0  0
 45 44  2  0  0  0  0
 45 36  1  0  0  0  0
 28 46  1  0  0  0  0
 30 47  1  0  0  0  0
 49 48  1  0  0  0  0
 50 48  2  0  0  0  0
 51 49  2  0  0  0  0
 47 50  1  0  0  0  0
 52 51  1  0  0  0  0
 52 47  2  0  0  0  0
 54 53  1  0  0  0  0
 55 53  2  0  0  0  0
 46 54  2  0  0  0  0
 56 55  1  0  0  0  0
 57 46  1  0  0  0  0
 57 56  2  0  0  0  0
 38 58  1  0  0  0  0
 40 59  1  0  0  0  0
 61 60  1  0  0  0  0
 62 60  2  0  0  0  0
 63 61  2  0  0  0  0
 64 62  1  0  0  0  0
 58 63  1  0  0  0  0
 58 64  2  0  0  0  0
 66 65  1  0  0  0  0
 67 65  2  0  0  0  0
 68 66  2  0  0  0  0
 59 67  1  0  0  0  0
 69 68  1  0  0  0  0
 69 59  2  0  0  0  0
 45 70  1  0  0  0  0
 42 71  1  0  0  0  0
 70 72  1  0  0  0  0
 73 72  2  0  0  0  0
 74 70  2  0  0  0  0
 75 73  1  0  0  0  0
 76 74  1  0  0  0  0
 76 75  2  0  0  0  0
 78 77  1  0  0  0  0
 71 77  2  0  0  0  0
 79 78  2  0  0  0  0
 80 71  1  0  0  0  0
 81 79  1  0  0  0  0
 81 80  2  0  0  0  0
M  END
>  <MOL_ID>
molbank-2009-M624-s001-mod

>  <DOI>
10.3390/M624

$$$$

File : molbank-2009-M623-s001.mol

 21 24  0  0  0  0  0  0  0  0999 V2000
    6.1122   -6.9485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1104   -5.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7216   -5.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7210   -6.5918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3340   -6.9464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9516   -6.5928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9522   -5.8807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3352   -5.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4974   -6.5940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4947   -5.8859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8248   -6.8153    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4064   -6.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8217   -5.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5330   -5.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8294   -4.9546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4153   -5.5317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7062   -6.1736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1147   -7.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3349   -4.8138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9481   -4.4593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3325   -7.6547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
 10 13  1  0  0  0  0
 12 11  1  0  0  0  0
 11  9  1  0  0  0  0
  3  2  2  0  0  0  0
  2 10  1  0  0  0  0
 12 13  2  0  0  0  0
  3  4  1  0  0  0  0
 13 14  1  0  0  0  0
  3  8  1  0  0  0  0
 14 15  2  0  0  0  0
  4  5  1  0  0  0  0
 15 16  1  0  0  0  0
  5  6  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
  6  7  1  0  0  0  0
  1 18  1  0  0  0  0
  7  8  2  0  0  0  0
  8 19  1  0  0  0  0
  9 10  2  0  0  0  0
 19 20  2  0  0  0  0
  9  1  1  0  0  0  0
  5 21  2  0  0  0  0
M  END
>  <MOL_ID>
molbank-2009-M623-s001

>  <DOI>
10.3390/M623

$$$$

File : molbank-2009-M623-s001-mod.mol

 21 24  0  0  0  0  0  0  0  0999 V2000
   -0.0167    1.3837    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4249   -0.0692    0.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2117   -0.7369    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2516   -0.7787   -0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1751   -2.1248   -0.0196 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0714   -2.7714   -0.0130 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1147   -2.2080    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2332    2.0518    0.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4376    1.3220    0.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5430    3.4016    0.0423 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9146    3.5789    0.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5265    2.3166    0.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9158    2.2149    0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6857    3.3578    0.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0826    4.6063    0.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7095    4.7214    0.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2750    2.1599    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3295   -3.0331    0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2411   -4.2429    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3315   -0.2170   -0.0212 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
 10 13  1  0  0  0  0
 12 11  1  0  0  0  0
 11  9  1  0  0  0  0
  3  2  2  0  0  0  0
  2 10  1  0  0  0  0
 12 13  2  0  0  0  0
  3  4  1  0  0  0  0
 13 14  1  0  0  0  0
  3  8  1  0  0  0  0
 14 15  2  0  0  0  0
  4  5  1  0  0  0  0
 15 16  1  0  0  0  0
  5  6  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
  6  7  1  0  0  0  0
  1 18  1  0  0  0  0
  7  8  2  0  0  0  0
  8 19  1  0  0  0  0
  9 10  2  0  0  0  0
 19 20  2  0  0  0  0
  9  1  1  0  0  0  0
  5 21  2  0  0  0  0
M  END
>  <MOL_ID>
molbank-2009-M623-s001-mod

>  <DOI>
10.3390/M623

$$$$

File : molbank-2009-M622-s001.mol

 33 36  0  0  0  0  0  0  0  0999 V2000
    5.8190   -5.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8190   -6.9894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6671   -4.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6671   -7.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5153   -5.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5153   -6.9894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9708   -4.9944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1225   -5.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9707   -7.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1225   -6.9894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5224   -5.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5182   -6.8028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1882   -6.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1824   -5.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5167   -4.4991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1867   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3462   -3.2958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7047   -5.6193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9906   -8.9363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6511   -8.8722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4398   -4.8501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5853   -5.0974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4113   -5.9042    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.4882   -5.8148    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.2671   -5.9263    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -1.5706   -5.7787    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.6155   -6.5797    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.1668   -6.5104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5081   -6.3469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0339   -6.9047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2909   -5.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0067   -4.4782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4929   -6.9220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  1  1  0  0  0  0
  2  1  1  0  0  0  0
  8  7  1  0  0  0  0
  9  2  1  0  0  0  0
 10  8  2  0  0  0  0
 10  9  1  0  0  0  0
  8 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 12  2  0  0  0  0
 11 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 11  1  0  0  0  0
 16 15  2  0  0  0  0
 16 17  1  0  0  0  0
 14 18  1  0  0  0  0
  9 19  2  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 27 26  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 30  1  0  0  0  0
 24 31  1  0  0  0  0
 31 32  1  0  0  0  0
 21 23  1  0  0  0  0
 18 33  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2009-M622-s001

>  <DOI>
10.3390/M622

$$$$

File : molbank-2009-M622-s001-mod.mol

 33 36  0  0  0  0  0  0  0  0999 V2000
   -0.0171    1.3819   -0.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2500    2.0559    0.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0014   -0.0034   -0.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4488    1.3326    0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1894   -0.7138   -0.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4104   -0.0495   -0.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1333    2.0886   -0.0203 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1501    3.4309    0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2457    3.5286    0.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0109    4.1760    0.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4497    4.1236    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7185    6.1608   -0.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5018    5.5172   -0.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8983    5.4296   -0.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8579    4.0465    0.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6411    3.3878    0.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5997    2.0351    0.1982 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0941    6.0722   -0.0236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2868    4.1651    0.0788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6396    1.9829    0.0490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1629   -2.0707   -0.0718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0838   -2.5342   -1.3134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4230   -2.7445   -0.0639 C   0  0  3  0  0  0  0  0  0  0  0  0
   -2.3452   -2.9913   -2.4482 C   0  0  3  0  0  0  0  0  0  0  0  0
   -2.1987   -4.2442    0.1471 C   0  0  3  0  0  0  0  0  0  0  0  0
   -2.1178   -4.5008   -2.3330 C   0  0  3  0  0  0  0  0  0  0  0  0
   -1.3817   -4.8000   -1.0234 C   0  0  3  0  0  0  0  0  0  0  0  0
   -1.4867   -4.4534    1.3683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3776   -5.1753   -2.3376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0949   -4.1790   -1.0457 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1329   -2.6899   -3.7248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2457   -1.2752   -3.8920 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0642    7.4971   -0.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  1  1  0  0  0  0
  2  1  1  0  0  0  0
  8  7  1  0  0  0  0
  9  2  1  0  0  0  0
 10  8  2  0  0  0  0
 10  9  1  0  0  0  0
  8 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 12  2  0  0  0  0
 11 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 11  1  0  0  0  0
 16 15  2  0  0  0  0
 16 17  1  0  0  0  0
 14 18  1  0  0  0  0
  9 19  2  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 27 26  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 30  1  0  0  0  0
 24 31  1  0  0  0  0
 31 32  1  0  0  0  0
 21 23  1  0  0  0  0
 18 33  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2009-M622-s001-mod

>  <DOI>
10.3390/M622

$$$$

File : molbank-2009-M621-s001.mol

 29 33  0  0  0  0  0  0  0  0999 V2000
   -0.1707   -1.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1707   -0.7717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4631   -1.8693    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0968   -1.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0968   -0.7717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4631   -0.4058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7305   -1.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3643   -1.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3643   -0.7717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7305   -0.4058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4631    0.3260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4631    1.0578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0973    0.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8044   -0.4058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4381   -0.7717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4381   -1.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8044   -1.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2438    0.5154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4332    1.2222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1400    1.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6574    0.8942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4680    0.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7612   -0.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3643    1.0836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5274   -0.0465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2234    0.1796    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2234    0.9114    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5274    1.1376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5274    1.8693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  1  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  2  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  6 11  1  0
 11 12  1  0
  2 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17  1  1  0
 11 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 21 24  1  0
 13 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 13  1  0
 28 29  1  0
 13 11  1  0
M  END
>  <MOL_ID>
molbank-2009-M621-s001

>  <DOI>
10.3390/M621

$$$$

File : molbank-2009-M621-s001-mod.mol

 29 33  0  0  0  0  0  0  0  0999 V2000
    3.4156    0.1539   -1.3951 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2813   -0.5674   -1.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0138   -0.3639   -0.8689 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7642   -2.0417   -0.3976 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4845   -2.5248   -0.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3581   -1.7119   -0.2456 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8604   -2.8863   -0.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6843   -4.2070    0.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4146   -4.6897    0.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3186   -3.8556    0.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1731   -2.0867    0.5299 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4240   -1.2987    0.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6056   -3.3741   -0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0327   -0.1384   -1.4740 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9195    0.9959   -2.2551 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0473    1.7131   -2.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2937    1.2920   -2.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5572   -2.2745    1.9750 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6650   -2.8568    2.8562 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0147   -3.0300    4.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2623   -2.6191    4.6278 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1558   -2.0351    3.7416 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8034   -1.8692    2.4161 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6086   -2.7880    5.9310 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0592   -4.0625   -1.0293 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3095   -5.1003   -1.1738 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6106   -5.0917   -0.2734 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4618   -4.0432    0.4635 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0151   -3.7856    1.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  1  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  2  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  6 11  1  0
 11 12  1  0
  2 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17  1  1  0
 11 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 21 24  1  0
 13 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 13  1  0
 28 29  1  0
 13 11  1  0
M  END
>  <MOL_ID>
molbank-2009-M621-s001-mod

>  <DOI>
10.3390/M621

$$$$

File : molbank-2009-M620-s001.mol

  9  9  0  0  0  0  0  0  0  0999 V2000
    5.7667   -6.5958    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.4360   -6.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1792   -5.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3542   -5.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0974   -6.1133    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7667   -7.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2202   -6.3694    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8695   -4.6574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6638   -4.6574    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  0  0  0  0
  4  5  2  0  0  0  0
  2  7  1  0  0  0  0
  2  3  2  0  0  0  0
  4  8  1  0  0  0  0
  1  2  1  0  0  0  0
  3  9  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2009-M620-s001

>  <DOI>
10.3390/M620

$$$$

File : molbank-2009-M620-s001-mod.mol

  9  9  0  0  0  0  0  0  0  0999 V2000
   -0.0169    1.3966    0.0097 N   0  0  3  0  0  0  0  0  0  0  0  0
   -1.3070    1.7947    0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0815    0.6830    0.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2348   -0.4306    0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1559    2.2744    0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8720    3.4362    0.0309 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6720   -1.8728    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1760    0.6393    0.0269 I   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  0  0  0  0
  4  5  2  0  0  0  0
  2  7  1  0  0  0  0
  2  3  2  0  0  0  0
  4  8  1  0  0  0  0
  1  2  1  0  0  0  0
  3  9  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2009-M620-s001-mod

>  <DOI>
10.3390/M620

$$$$

File : molbank-2009-M619-s002.mol

 31 34  0  0  0  0  0  0  0  0999 V2000
    2.8083   -9.5708    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.5204   -9.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5204  -10.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8112  -10.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1040  -10.8038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1047  -11.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8185  -12.0303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5228  -11.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5125   -8.3292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324   -9.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2369  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0195  -10.6419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4987   -9.9746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0122   -9.3128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2292  -11.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0542  -11.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4648  -12.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2890  -12.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7024  -11.4396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2854  -10.7228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4626  -10.7260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5250  -11.4375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1693  -11.4388    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.7574  -10.7257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9321  -10.7242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5125  -10.0042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9917  -11.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5750  -12.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500  -12.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5917   -8.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0083   -9.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 10  2  1  0  0  0  0
 12 15  1  0  0  0  0
  6  7  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  7  8  2  0  0  0  0
 17 18  1  0  0  0  0
  8  3  1  0  0  0  0
 18 19  2  0  0  0  0
  1  4  1  0  0  0  0
 19 20  1  0  0  0  0
  2  9  2  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 10 11  1  0  0  0  0
 19 22  1  0  0  0  0
  3  4  2  0  0  0  0
  1  2  1  0  0  0  0
  4  5  1  0  0  0  0
 22 25  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
  3 11  1  0  0  0  0
 25 26  2  0  0  0  0
  5  6  2  0  0  0  0
 23 27  1  0  0  0  0
 11 12  2  0  0  0  0
 23 28  1  0  0  0  0
 12 13  1  0  0  0  0
 23 29  1  0  0  0  0
 13 14  1  0  0  0  0
  1 30  1  0  0  0  0
 14 10  2  0  0  0  0
  1 31  1  0  0  0  0
M  END
__________ Information from ESET NOD32 Antivirus, version of virus signature database 4391 (20090903) __________
The message was checked by ESET NOD32 Antivirus.
http://www.eset.com
>  <MOL_ID>
molbank-2009-M619-s002

>  <DOI>
10.3390/M619

$$$$

File : molbank-2009-M619-s002-mod.mol

 31 34  0  0  0  0  0  0  0  0999 V2000
    0.1387    1.4581    0.2907 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.4913    2.1121    0.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2099   -0.7674   -0.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2180   -0.0439    0.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7408   -0.7428    1.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7369   -2.1230    1.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2225   -2.8344    0.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1966   -2.1566   -0.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7896    3.1316    0.7013 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4214    1.4495   -0.8014 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2843   -0.0166   -1.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2525   -0.3476   -1.8911 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9650    0.7789   -2.2081 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4692    1.8581   -1.5589 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5188   -1.7325   -2.4221 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6693   -1.9743   -3.6432 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1551   -1.6505   -4.8967 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3793   -1.8713   -6.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1101   -2.4190   -5.8851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6251   -2.7430   -4.6249 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4080   -2.5247   -3.5082 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3212   -2.6434   -7.0191 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8437   -3.5207  -10.5111 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.1546   -3.1227   -9.2966 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8992   -3.0092   -8.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0922   -3.2365   -8.2202 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4881   -4.8930  -10.3054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1583   -3.5955  -11.6649 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9275   -2.4929  -10.8427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4777    1.9448    1.6038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7696    1.8829   -0.8649 C   0  0  0  0  0  0  0  0  0  0  0  0
 10  2  1  0  0  0  0
 12 15  1  0  0  0  0
  6  7  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  7  8  2  0  0  0  0
 17 18  1  0  0  0  0
  8  3  1  0  0  0  0
 18 19  2  0  0  0  0
  1  4  1  0  0  0  0
 19 20  1  0  0  0  0
  2  9  2  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 10 11  1  0  0  0  0
 19 22  1  0  0  0  0
  3  4  2  0  0  0  0
  1  2  1  0  0  0  0
  4  5  1  0  0  0  0
 22 25  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
  3 11  1  0  0  0  0
 25 26  2  0  0  0  0
  5  6  2  0  0  0  0
 23 27  1  0  0  0  0
 11 12  2  0  0  0  0
 23 28  1  0  0  0  0
 12 13  1  0  0  0  0
 23 29  1  0  0  0  0
 13 14  1  0  0  0  0
  1 30  1  0  0  0  0
 14 10  2  0  0  0  0
  1 31  1  0  0  0  0
M  END
__________ Information from ESET NOD32 Antivirus, version of virus signature database 4391 (20090903) __________
The message was checked by ESET NOD32 Antivirus.
http://www.eset.com
>  <MOL_ID>
molbank-2009-M619-s002-mod

>  <DOI>
10.3390/M619

$$$$

File : molbank-2009-M619-s001.mol

 31 34  0  0  0  0  0  0  0  0999 V2000
    3.1083   -9.1750    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.8204   -8.7583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8204  -10.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1112   -9.9987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4040  -10.4079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4047  -11.2267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1185  -11.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8228  -11.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8125   -7.9333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5324   -9.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5369   -9.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3195  -10.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7987   -9.5788    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.3122   -8.9169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6208   -9.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0292  -10.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6134  -10.9969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0210  -11.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8431  -11.7120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2558  -10.9971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8458  -10.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0750  -12.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500  -12.4208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4898  -13.1314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4833  -11.7042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3125  -13.1292    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.7208  -12.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375  -13.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7208  -13.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8917   -8.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3083   -9.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 10  2  1  0  0  0  0
 13 15  1  0  0  0  0
  6  7  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  7  8  2  0  0  0  0
 17 18  1  0  0  0  0
  8  3  1  0  0  0  0
 18 19  2  0  0  0  0
  1  4  1  0  0  0  0
 19 20  1  0  0  0  0
  2  9  2  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 19 23  1  0  0  0  0
 22 23  1  0  0  0  0
 10 11  1  0  0  0  0
  3  4  2  0  0  0  0
  1  2  1  0  0  0  0
 22 24  1  0  0  0  0
  4  5  1  0  0  0  0
 22 25  2  0  0  0  0
  3 11  1  0  0  0  0
 24 26  1  0  0  0  0
  5  6  2  0  0  0  0
 26 27  1  0  0  0  0
 11 12  2  0  0  0  0
 26 28  1  0  0  0  0
 12 13  1  0  0  0  0
 26 29  1  0  0  0  0
 13 14  1  0  0  0  0
  1 30  1  0  0  0  0
 14 10  2  0  0  0  0
  1 31  1  0  0  0  0
M  END
__________ Information from ESET NOD32 Antivirus, version of virus signature database 4391 (20090903) __________
The message was checked by ESET NOD32 Antivirus.
http://www.eset.com
>  <MOL_ID>
molbank-2009-M619-s001

>  <DOI>
10.3390/M619

$$$$

File : molbank-2009-M619-s001-mod.mol

 31 34  0  0  0  0  0  0  0  0999 V2000
   -0.6972    0.7483   -0.4362 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.5574    1.5846   -0.3139 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7838   -1.2798   -0.8898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4148   -0.7293   -0.4247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3908   -1.5848    0.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1973   -2.9515    0.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0260   -3.4928   -0.4460 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9655   -2.6567   -0.9194 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5843    2.6039    0.3441 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7374    1.0986   -1.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8578   -0.3592   -1.3187 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0162   -0.5148   -1.9633 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6123    0.7110   -2.1011 N   0  0  3  0  0  0  0  0  0  0  0  0
    2.8487    1.6805   -1.5456 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9008    0.9408   -2.7594 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6756    1.2046   -4.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4784    2.4986   -4.6719 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2713    2.7435   -6.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2617    1.6888   -6.9185 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4604    0.3906   -6.4675 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6722    0.1527   -5.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5044    3.0742   -8.8376 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0516    1.9337   -8.2803 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2105    3.3597  -10.1202 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1780    3.8448   -8.1826 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7316    4.6053  -10.6543 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.2595    4.5945  -10.5753 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2974    4.7556  -12.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1869    5.7783   -9.8368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6288    1.0820    0.7307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4032    1.1059   -1.7456 C   0  0  0  0  0  0  0  0  0  0  0  0
 10  2  1  0  0  0  0
 13 15  1  0  0  0  0
  6  7  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  7  8  2  0  0  0  0
 17 18  1  0  0  0  0
  8  3  1  0  0  0  0
 18 19  2  0  0  0  0
  1  4  1  0  0  0  0
 19 20  1  0  0  0  0
  2  9  2  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 19 23  1  0  0  0  0
 22 23  1  0  0  0  0
 10 11  1  0  0  0  0
  3  4  2  0  0  0  0
  1  2  1  0  0  0  0
 22 24  1  0  0  0  0
  4  5  1  0  0  0  0
 22 25  2  0  0  0  0
  3 11  1  0  0  0  0
 24 26  1  0  0  0  0
  5  6  2  0  0  0  0
 26 27  1  0  0  0  0
 11 12  2  0  0  0  0
 26 28  1  0  0  0  0
 12 13  1  0  0  0  0
 26 29  1  0  0  0  0
 13 14  1  0  0  0  0
  1 30  1  0  0  0  0
 14 10  2  0  0  0  0
  1 31  1  0  0  0  0
M  END
__________ Information from ESET NOD32 Antivirus, version of virus signature database 4391 (20090903) __________
The message was checked by ESET NOD32 Antivirus.
http://www.eset.com
>  <MOL_ID>
molbank-2009-M619-s001-mod

>  <DOI>
10.3390/M619

$$$$

File : molbank-2009-M618-s002.mol

 20 22  0  0  0  0  0  0  0  0  1 V2000
   17.8970   -6.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8970   -7.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7451   -5.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7451   -8.0601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5933   -6.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5933   -7.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2007   -6.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2007   -7.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0488   -5.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0488   -8.0601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.3525   -5.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5043   -6.0651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.3525   -8.0602    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.4415   -5.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6561   -5.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9598   -4.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9598   -5.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8079   -3.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8079   -6.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6561   -4.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  8  7  1  0  0  0  0
  9  7  2  0  0  0  0
 10  8  2  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2  1  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 13  1  0  0  0  0
  5 14  1  0  0  0  0
 12 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 16  2  0  0  0  0
 19 17  2  0  0  0  0
 20 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  2  0  0  0  0
M  END
>  <MOL_ID>
molbank-2009-M618-s002

>  <DOI>
10.3390/M618

$$$$

File : molbank-2009-M618-s002-mod.mol

 20 22  0  0  0  0  0  0  0  0  1 V2000
   -0.0170    1.3995    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2582    2.0829    0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4491    1.3366    0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1725   -0.6932    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3940   -0.0234    0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0810    3.5105    0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1732    4.1213    0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1754    2.1487    0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2818    3.4198    0.0263 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3304    4.3532    0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5259    4.9334   -1.3224 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2694    5.8546    0.0348 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1507   -2.2000    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6256    5.7580   -1.5701 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8044    7.3916   -2.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9010    7.1239   -3.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6183    6.8494   -0.8024 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8125    6.3090   -2.8315 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5319    6.0336   -0.5540 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  8  7  1  0  0  0  0
  9  7  2  0  0  0  0
 10  8  2  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2  1  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 13  1  0  0  0  0
  5 14  1  0  0  0  0
 12 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 16  2  0  0  0  0
 19 17  2  0  0  0  0
 20 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  2  0  0  0  0
M  END
>  <MOL_ID>
molbank-2009-M618-s002-mod

>  <DOI>
10.3390/M618

$$$$

File : molbank-2009-M618-s001.mol

 14 15  0  0  0  0  0  0  0  0  1 V2000
   19.6116   -4.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6116   -5.4241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4597   -3.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4597   -6.0891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3079   -4.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3079   -5.4241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9153   -4.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9153   -5.4241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7634   -3.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7634   -6.0891    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0671   -3.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2189   -4.0941    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   23.0671   -6.0892    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.1561   -3.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  8  7  1  0  0  0  0
  9  7  2  0  0  0  0
 10  8  2  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2  1  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 13  1  0  0  0  0
  5 14  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2009-M618-s001

>  <DOI>
10.3390/M618

$$$$

File : molbank-2009-M618-s001-mod.mol

 14 15  0  0  0  0  0  0  0  0  1 V2000
   -0.0170    1.3995    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2582    2.0829    0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4491    1.3366    0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1725   -0.6932    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3940   -0.0234    0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0810    3.5105    0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1732    4.1213    0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1754    2.1487    0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2818    3.4198    0.0263 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3304    4.3532    0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8408    4.6755    1.7075 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2694    5.8546    0.0348 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1507   -2.2000    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  8  7  1  0  0  0  0
  9  7  2  0  0  0  0
 10  8  2  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2  1  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 13  1  0  0  0  0
  5 14  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2009-M618-s001-mod

>  <DOI>
10.3390/M618

$$$$

File : molbank-2009-M617-s001.mol

 54 59  0  0  0  0  0  0  0  0999 V2000
   -0.7346    6.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7346    5.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0624    4.7162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7769    5.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7769    5.9538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0624    6.3663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0624    7.1913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3602    4.5454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3665    4.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1467    3.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7301    3.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5270    3.3787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7405    4.1755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1571    4.7589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0810    5.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7955    4.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7955    3.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0810    3.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3665    3.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0624    3.8912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4913    6.3663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7521    2.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7521    1.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0376    0.8662    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3231    1.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3231    2.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0376    2.5162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5971   -2.6538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5971   -3.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1174   -3.8912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8319   -3.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8319   -2.6538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1174   -2.2413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1174   -1.4163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4152   -4.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3115   -3.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2017   -4.8590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7851   -5.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5820   -5.2288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7955   -4.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2121   -3.8486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0260   -3.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7405   -3.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7405   -4.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0260   -5.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3115   -4.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1174   -4.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5463   -2.2413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1174   -5.5412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5971   -5.9538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5971   -6.7787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1174   -7.1913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8319   -6.7787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8319   -5.9538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  2  0
  4  8  1  0
  2  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  8  1  0
  9 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19  9  1  0
  3 20  1  0
  5 21  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 22  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 28  1  0
 33 34  2  0
 31 35  1  0
 29 36  1  0
 35 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 35  1  0
 36 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 46 36  1  0
 30 47  1  0
 32 48  1  0
 47 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 49  1  0
M  END
>  <MOL_ID>
molbank-2009-M617-s001

>  <DOI>
10.3390/M617

$$$$

File : molbank-2009-M617-s001-mod.mol

 54 59  0  0  0  0  0  0  0  0999 V2000
   -0.0187    1.5288    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8373   -0.4866    1.1090 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2446   -0.1093    0.9274 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3760    1.4164    0.9987 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4129    2.0223   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7745    2.8705   -0.7804 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0776   -0.7369    2.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4018   -0.5267    0.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3221   -1.2601    1.7179 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0862   -1.8358    2.7157 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6060   -1.8879    4.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3619   -1.3638    4.3084 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5997   -0.7842    3.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1132   -0.9568   -0.9376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4009   -1.4362   -0.7865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9771   -1.4858    0.4691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2653   -1.0566    1.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9760   -0.5812    1.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4866   -0.1584    1.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0284    1.8990    2.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0862    9.8696   10.4886 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1069    8.3388   10.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8613    7.8705    9.3084 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2352    8.3932    9.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1931    9.9234    9.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4297   10.3596   10.4784 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7327   20.0734   16.3603 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6174   18.8954   16.7845 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2245   19.1865   18.0893 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.1535   20.3209   18.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3731   21.5956   17.6704 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5666   21.3363   16.4151 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5881   22.1105   15.4886 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8463   20.4954   19.3382 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7780   17.6481   16.8878 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1756   20.8722   19.3795 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8111   21.0323   20.5967 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1171   20.8159   21.7724 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7875   20.4399   21.7311 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1508   20.2841   20.5140 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7817   16.7253   15.8586 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0117   15.5812   15.9533 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2383   15.3596   17.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2352   16.2820   18.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0086   17.4241   18.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8906   17.9973   18.6371 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4325   21.9489   18.8242 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8210   17.4537   17.6387 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.9864   16.0027   17.8078 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9145   15.4694   16.7132 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1617   16.1668   16.7710 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0377   17.5824   16.6094 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1210   18.1372   17.7029 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  2  0
  4  8  1  0
  2  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  8  1  0
  9 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19  9  1  0
  3 20  1  0
  5 21  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 22  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 28  1  0
 33 34  2  0
 31 35  1  0
 29 36  1  0
 35 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 35  1  0
 36 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 46 36  1  0
 30 47  1  0
 32 48  1  0
 47 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 49  1  0
M  END
>  <MOL_ID>
molbank-2009-M617-s001-mod

>  <DOI>
10.3390/M617

$$$$

File : molbank-2009-M616-s001.mol

 26 30  0  0  0  0  0  0  0  0999 V2000
   -1.7729   -0.7824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7729   -1.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0584   -2.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3439   -1.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3439   -0.7824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0584   -0.3699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3706   -2.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0850   -1.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0850   -0.7824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3706   -0.3699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7995   -0.3699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7995    0.4551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0850    0.8676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3706    0.4551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5841   -0.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0690    0.0426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5841    0.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7365    0.5275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2516    1.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5698   -1.8210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3439    0.0426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7995    1.2801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2516    2.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1531   -1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7365   -1.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1531   -0.4126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 11 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
 16 18  1  0
 18 19  1  0
 19 17  1  0
  2 20  1  0
  5 21  1  0
 12 22  1  0
 19 23  1  0
 20 24  1  0
 24 25  1  0
 24 26  2  0
M  END
>  <MOL_ID>
molbank-2009-M616-s001

>  <DOI>
10.3390/M616

$$$$

File : molbank-2009-M616-s001-mod.mol

 26 30  0  0  0  0  0  0  0  0999 V2000
    0.1487    1.5437    0.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0132    0.0300    0.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5025   -0.3732   -1.2647 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9340    0.1149   -1.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2042    1.5741   -1.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6132    1.9638    0.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8413   -0.7543   -1.7561 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2972   -0.4104   -1.9341 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3786    1.0789   -2.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7040    1.8586   -1.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7758    1.5581   -2.5347 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3540    2.3816   -1.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5415    3.6369   -1.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0343    3.3356   -1.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8640    0.5320   -2.8296 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1852    1.1973   -2.3912 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8240    2.5858   -1.7665 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8466    1.9541   -3.4166 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2577    3.2230   -3.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8070   -0.6477    1.1386 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5292    2.3955   -2.2551 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4066    1.5701   -0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2766    3.7980   -4.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3696   -1.8468    1.5541 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1419   -2.6098    2.5993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6433   -2.3143    1.0902 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 11 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
 16 18  1  0
 18 19  1  0
 19 17  1  0
  2 20  1  0
  5 21  1  0
 12 22  1  0
 19 23  1  0
 20 24  1  0
 24 25  1  0
 24 26  2  0
M  END
>  <MOL_ID>
molbank-2009-M616-s001-mod

>  <DOI>
10.3390/M616

$$$$

File : molbank-2009-M615-s001.mol

 19 20  0  0  0  0  0  0  0  0999 V2000
   11.8242   -1.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8242   -2.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1217   -3.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4167   -2.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4167   -1.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1217   -0.5150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7167   -0.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0167   -1.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0167   -2.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3142   -3.5125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6092   -2.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3142   -0.5150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6092   -1.2625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3142    0.9850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.9092   -3.5125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7167   -3.5125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5242   -3.5125    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    9.2242   -2.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5242   -5.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 13  1  0  0  0  0
 13 12  2  0  0  0  0
  8 12  1  0  0  0  0
 12 14  1  0  0  0  0
 11 15  2  0  0  0  0
  9 16  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2009-M615-s001

>  <DOI>
10.3390/M615

$$$$

File : molbank-2009-M615-s001-mod.mol

 19 20  0  0  0  0  0  0  0  0999 V2000
    0.5763    1.1243    0.8341 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1718   -0.0662    0.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9459   -0.6415   -0.7779 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1035   -0.0421   -1.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5161    1.1580   -0.5735 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    1.7327    0.4420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7166    1.7848   -0.9848 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7471    3.1589   -1.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0179    3.8963   -1.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9683    5.2033   -1.4761 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8068    5.8476   -1.6018 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5101    3.9409   -1.3483 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6176    5.2460   -1.5384 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2781    3.3347   -1.2856 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8336    7.0554   -1.7848 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2220    3.2460   -1.1476 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0042   -0.6802    0.6329 N   0  0  3  0  0  0  0  0  0  0  0  0
   -1.8192   -0.0787    1.6913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4317   -1.9305    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 13  1  0  0  0  0
 13 12  2  0  0  0  0
  8 12  1  0  0  0  0
 12 14  1  0  0  0  0
 11 15  2  0  0  0  0
  9 16  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2009-M615-s001-mod

>  <DOI>
10.3390/M615

$$$$

File : molbank-2009-M614-s001.mol

 25 27  0  0  1  0  0  0  0  0  1 V2000
   13.5062   -7.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5153   -8.9162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3387   -6.8911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4211   -9.5472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2125   -7.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2216   -8.9463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5706   -9.4531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5477  -10.7491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4258   -9.4388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4349  -10.8470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5659  -11.5439    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6638  -11.5153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6665  -12.6995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5945  -11.0158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6854  -11.2936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8320  -10.5444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4407   -8.0761    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7101   -8.0761    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7707   -9.4542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0188  -11.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1323  -10.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0280  -12.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3191  -11.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2788  -13.0737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3443  -12.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 10 11  2  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  2  0  0  0  0
  9 17  1  0  0  0  0
  7 18  1  6  0  0  0
  9 19  1  6  0  0  0
 21 20  1  0  0  0  0
 22 20  2  0  0  0  0
 23 21  2  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 25 24  2  0  0  0  0
 16 20  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2009-M614-s001

>  <DOI>
10.3390/M614

$$$$

File : molbank-2009-M614-s001-mod.mol

 25 27  0  0  1  0  0  0  0  0  1 V2000
   -0.0167    1.3781    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1709    2.0855    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2084   -0.6789   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3773    1.4107   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3960    0.0285   -0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2926   -0.7753    0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1774   -1.9701    0.8616 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5896   -1.3518   -1.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6104   -2.8477   -1.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3784   -3.1040    0.0771 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9195   -1.9682    2.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8459   -3.0170    2.7896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7782   -1.0329    2.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8482   -3.8192   -2.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8424   -5.1306   -1.8595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5585   -1.0045   -1.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1126   -0.1416    0.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8011   -1.0790   -2.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0893   -6.1389   -2.9031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0841   -7.4996   -2.5809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3360   -5.7408   -4.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3218   -8.4379   -3.5629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5721   -6.6911   -5.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5652   -8.0360   -4.8647 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 10 11  2  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  2  0  0  0  0
  9 17  1  0  0  0  0
  7 18  1  0  0  0  0
  9 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 20  2  0  0  0  0
 23 21  2  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 25 24  2  0  0  0  0
 16 20  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2009-M614-s001-mod

>  <DOI>
10.3390/M614

$$$$

File : molbank-2009-M613-s001.mol

 27 31  0  0  0  0  0  0  0  0999 V2000
   -2.5626    0.7717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8921    1.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1494    2.0448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9759    2.0448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2331    1.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1809    0.8426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0961    0.0203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2923   -0.1521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1202    0.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4288    1.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9146    0.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0831   -0.9482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5019    0.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2957    0.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1173    1.5745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6706   -1.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4619   -2.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3328   -2.5391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9188   -1.9550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7070   -1.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9088    1.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5003    1.2196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2331    1.6034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0945    2.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2761    2.5391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2819   -0.5975    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.7160   -2.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  2  0  0  0
  2  3  2  0  0  0
  1  2  1  0  0  0
  3  4  1  0  0  0
  5  1  1  0  0  0
  2  6  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
 10  6  1  0  0  0
  9 11  1  0  0  0
  8 12  1  0  0  0
 11 13  2  0  0  0
 13 14  1  0  0  0
 14 22  2  0  0  0
 21 15  2  0  0  0
 15 11  1  0  0  0
 12 16  2  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 20 12  1  0  0  0
 21 22  1  0  0  0
 22 23  1  0  0  0
 23 24  1  0  0  0
 24 25  1  0  0  0
 25 21  1  0  0  0
 13 26  1  0  0  0
 19 27  1  0  0  0
M  END
>  <MOL_ID>
molbank-2009-M613-s001

>  <DOI>
10.3390/M613

$$$$

File : molbank-2009-M613-s001-mod.mol

 27 31  0  0  0  0  0  0  0  0999 V2000
   -0.0162    1.3438    0.0094 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3051   -0.4091   -0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0918    0.7583   -0.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2449    1.8071   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1727   -0.8816    0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1391   -2.1728    0.0026 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3963   -2.7735    0.0124 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4264   -1.7229    0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6107   -0.4149    0.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2910   -1.8104   -1.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6389   -4.1471    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5290   -1.1943   -1.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3260   -1.2721   -2.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8426   -2.5017   -2.3139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9443   -4.6240    0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1805   -5.9846    0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1202   -6.8722   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8195   -6.4013   -0.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5755   -5.0425   -0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6354   -2.5836   -3.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8849   -1.9679   -3.4641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4649   -2.1926   -4.6792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7397   -3.2961   -5.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4325   -3.1928   -4.6513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1338   -0.2443    0.2965 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6675   -7.3727   -0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  2  0  0  0
  2  3  2  0  0  0
  1  2  1  0  0  0
  3  4  1  0  0  0
  5  1  1  0  0  0
  2  6  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
 10  6  1  0  0  0
  9 11  1  0  0  0
  8 12  1  0  0  0
 11 13  2  0  0  0
 13 14  1  0  0  0
 14 22  2  0  0  0
 21 15  2  0  0  0
 15 11  1  0  0  0
 12 16  2  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 20 12  1  0  0  0
 21 22  1  0  0  0
 22 23  1  0  0  0
 23 24  1  0  0  0
 24 25  1  0  0  0
 25 21  1  0  0  0
 13 26  1  0  0  0
 19 27  1  0  0  0
M  END
>  <MOL_ID>
molbank-2009-M613-s001-mod

>  <DOI>
10.3390/M613

$$$$

File : molbank-2009-M612-s002.mol

 19 18  0  0  0  0  0  0  0  0999 V2000
    0.4125   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9500    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  4  3  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  2 10  1  0
  1  2  1  0
 11 12  1  0
 12 13  3  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 11 19  1  0
  1 11  1  0
M  END
>  <MOL_ID>
molbank-2009-M612-s002

>  <DOI>
10.3390/M612

$$$$

File : molbank-2009-M612-s002-mod.mol

 19 18  0  0  0  0  0  0  0  0999 V2000
   -0.0173    1.4248    0.0099 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1864   -0.5148    0.7046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1342   -0.9221    1.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3226   -1.4328    1.9674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3158   -0.9306    3.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5511   -1.4614    4.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5442   -0.9592    5.5881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7795   -1.4900    6.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0048   -0.5063   -1.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2801    2.0237    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2153    3.3243   -0.6856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1636    4.3616   -1.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0988    5.6622   -1.9194 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6220    5.4562   -3.3585 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5546    6.8080   -4.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0778    6.6020   -5.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0104    7.9538   -6.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7569    2.2297    1.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  4  3  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  2 10  1  0
  1  2  1  0
 11 12  1  0
 12 13  3  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 11 19  1  0
  1 11  1  0
M  END
>  <MOL_ID>
molbank-2009-M612-s002-mod

>  <DOI>
10.3390/M612

$$$$

File : molbank-2009-M612-s001.mol

 16 16  0  0  0  0  0  0  0  0999 V2000
    0.7145    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  4  3  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  2 10  1  0
  1  2  1  0
  1 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 11  1  0
M  END
>  <MOL_ID>
molbank-2009-M612-s001

>  <DOI>
10.3390/M612

$$$$

File : molbank-2009-M612-s001-mod.mol

 16 16  0  0  0  0  0  0  0  0999 V2000
   -0.0173    1.4248    0.0099 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1864   -0.5148    0.7046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1342   -0.9221    1.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3226   -1.4328    1.9674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3158   -0.9306    3.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5511   -1.4614    4.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5442   -0.9592    5.5881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7795   -1.4900    6.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0048   -0.5063   -1.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2801    2.0237    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1399    3.5438   -0.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5312    4.1824   -0.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2270    3.7604    1.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2866    2.2320    1.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9625    1.7011    1.2141 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  4  3  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  2 10  1  0
  1  2  1  0
  1 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 11  1  0
M  END
>  <MOL_ID>
molbank-2009-M612-s001-mod

>  <DOI>
10.3390/M612

$$$$

File : molbank-2009-M611-s001.mol

 21 23  0  0  0  0  0  0  0  0  1 V2000
   13.7492  -13.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7492  -14.9901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5973  -12.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5973  -15.6551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4455  -13.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4455  -14.9901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0141  -13.2491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0141  -15.4011    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.7958  -14.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1208  -13.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7858  -14.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7908  -13.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1208  -15.4770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1258  -14.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7908  -15.4770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1158  -14.3251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7808  -15.4770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1108  -15.4770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7758  -16.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1058  -16.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7708  -17.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12 10  2  0  0  0  0
 13 11  2  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 15 14  2  0  0  0  0
  9 14  1  0  0  0  0
 11 16  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2009-M611-s001

>  <DOI>
10.3390/M611

$$$$

File : molbank-2009-M611-s001-mod.mol

 21 23  0  0  0  0  0  0  0  0  1 V2000
   -0.0169    1.3957    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2170    2.0823    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2144   -0.6907   -0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3916    1.3941   -0.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4017    0.0068   -0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2622    1.9017    0.0298 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6617   -0.5832    0.0154 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2516    1.0729    0.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9983    0.8444    0.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3506    2.1880    0.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6698    0.4787    0.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3661    3.1679    0.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6774    1.4607    0.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0355    2.8102    0.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6609    2.5444    0.1252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9526    3.9433    0.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4687    4.1480    0.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7810    5.6457    0.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2970    5.8504    0.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6093    7.3481    0.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12 10  2  0  0  0  0
 13 11  2  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 15 14  2  0  0  0  0
  9 14  1  0  0  0  0
 11 16  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2009-M611-s001-mod

>  <DOI>
10.3390/M611

$$$$

File : molbank-2009-M610-s001.mol

 23 25  0  0  0  0  0  0  0  0  1 V2000
   12.3711  -10.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3711  -11.5610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2193   -9.5660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2193  -12.2260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0674  -10.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0674  -11.5610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6360   -9.8200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6360  -11.9720    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.4177  -10.8960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7427   -9.7442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4077  -10.8960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4127   -9.7442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7427  -12.0478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7477  -10.8960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4127  -12.0478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7377  -10.8960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4027  -12.0478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7327  -12.0478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3977  -13.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7277  -13.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3927  -14.3514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7227  -14.3514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3877  -15.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12 10  2  0  0  0  0
 13 11  2  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 15 14  2  0  0  0  0
  9 14  1  0  0  0  0
 11 16  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2009-M610-s001

>  <DOI>
10.3390/M610

$$$$

File : molbank-2009-M610-s001-mod.mol

 23 25  0  0  0  0  0  0  0  0  1 V2000
   -0.0169    1.3957    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2170    2.0823    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2144   -0.6907   -0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3916    1.3941   -0.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4017    0.0068   -0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2622    1.9017    0.0298 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6617   -0.5832    0.0154 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2516    1.0729    0.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9983    0.8444    0.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3506    2.1880    0.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6698    0.4787    0.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3661    3.1679    0.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6774    1.4607    0.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0355    2.8102    0.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6609    2.5444    0.1252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9526    3.9433    0.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4687    4.1480    0.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7810    5.6457    0.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2970    5.8504    0.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6093    7.3481    0.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1254    7.5528    0.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4377    9.0505    0.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12 10  2  0  0  0  0
 13 11  2  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 15 14  2  0  0  0  0
  9 14  1  0  0  0  0
 11 16  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2009-M610-s001-mod

>  <DOI>
10.3390/M610

$$$$

File : molbank-2009-M609-s001.mol

 19 21  0  0  0  0  0  0  0  0  1 V2000
   13.5254  -13.0503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5254  -14.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3735  -12.3853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3735  -15.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2217  -13.0503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2217  -14.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7903  -12.6393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7903  -14.7913    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.5720  -13.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8970  -12.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5620  -13.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5670  -12.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8970  -14.8671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9020  -13.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5670  -14.8671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8920  -13.7153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5570  -14.8671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8870  -14.8671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5520  -16.0189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12 10  2  0  0  0  0
 13 11  2  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 15 14  2  0  0  0  0
  9 14  1  0  0  0  0
 11 16  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2009-M609-s001

>  <DOI>
10.3390/M609

$$$$

File : molbank-2009-M609-s001-mod.mol

 19 21  0  0  0  0  0  0  0  0  1 V2000
   -0.0169    1.3957    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2170    2.0823    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2144   -0.6907   -0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3916    1.3941   -0.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4017    0.0068   -0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2622    1.9017    0.0298 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6617   -0.5832    0.0154 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2516    1.0729    0.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9983    0.8444    0.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3506    2.1880    0.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6698    0.4787    0.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3661    3.1679    0.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6774    1.4607    0.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0355    2.8102    0.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6609    2.5444    0.1252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9526    3.9433    0.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4687    4.1480    0.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7810    5.6457    0.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12 10  2  0  0  0  0
 13 11  2  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 15 14  2  0  0  0  0
  9 14  1  0  0  0  0
 11 16  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2009-M609-s001-mod

>  <DOI>
10.3390/M609

$$$$

File : molbank-2009-M608-s001.mol

 38 40  0  0  0  0  0  0  0  0  1 V2000
   20.4164  -11.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3253   -9.7986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0224  -11.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5126  -10.3089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5126  -11.7030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3053   -9.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3053  -12.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0980  -10.3089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0980  -11.7030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8385   -9.8781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6579  -11.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8385  -12.1338    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8907  -12.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6834  -11.7030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0520  -11.0059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2342  -11.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9312  -12.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8401  -11.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2342  -13.4205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1431  -12.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8401  -13.4205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7490  -12.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3253  -12.2132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1431   -9.7986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1135  -12.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5075  -12.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2046  -13.4205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5987  -13.4205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2957  -14.6278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6898  -14.6278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3868  -15.8352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7809  -15.8352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4779  -17.0425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8720  -17.0425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5690  -18.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9631  -18.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6602  -19.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0542  -19.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  2  0  0  0  0
  7  5  2  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  4  1  0  0  0  0
  5  4  1  0  0  0  0
 11 10  2  0  0  0  0
 12  5  1  0  0  0  0
 12 11  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 11 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 16  2  0  0  0  0
 19 17  2  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 21 20  2  0  0  0  0
 20 22  1  0  0  0  0
 15 22  2  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
  3 23  1  0  0  0  0
  2  3  2  0  0  0  0
  1  3  1  0  0  0  0
 25  1  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  1  0  0  0  0
 37 36  1  0  0  0  0
 37 38  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2009-M608-s001

>  <DOI>
10.3390/M608

$$$$

File : molbank-2009-M608-s001-mod.mol

 38 40  0  0  0  0  0  0  0  0  1 V2000
   -0.0389    1.5107   -0.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0455   -0.5785   -0.2048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0081    0.0040   -0.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4656  -10.3369   -0.6079 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0340  -10.7989    0.6158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7559  -11.2830   -1.6155 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2361  -12.1611    0.8239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5478  -12.6107   -1.4003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0566  -13.0647   -0.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6070   -8.9998   -0.6441 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2730   -8.3278    0.4097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3011   -9.4120    1.6689 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1404  -14.3946    0.0227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1840  -15.2705   -1.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3570   -6.9773    0.5276 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5915   -2.7951    0.9602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0656   -2.0416   -0.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5022   -4.1712    0.8498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4537   -2.6630   -1.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8937   -4.8018   -0.3443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3706   -4.0305   -1.4116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8030   -6.2599   -0.4715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1517   -0.6913    0.0093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0384   -4.9093    1.8895 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3861    2.0503   -0.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3548    3.5800   -0.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7798    4.1196   -0.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7486    5.6492   -0.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1735    6.1889   -0.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1423    7.7185   -0.4995 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5673    8.2581   -0.6380 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5360    9.7878   -0.6336 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9610   10.3274   -0.7721 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9298   11.8571   -0.7677 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3547   12.3967   -0.9062 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3235   13.9264   -0.9018 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7485   14.4660   -1.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7172   15.9957   -1.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  2  0  0  0  0
  7  5  2  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  4  1  0  0  0  0
  5  4  1  0  0  0  0
 11 10  2  0  0  0  0
 12  5  1  0  0  0  0
 12 11  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 11 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 16  2  0  0  0  0
 19 17  2  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 21 20  2  0  0  0  0
 20 22  1  0  0  0  0
 15 22  2  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
  3 23  1  0  0  0  0
  2  3  2  0  0  0  0
  1  3  1  0  0  0  0
 25  1  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  1  0  0  0  0
 37 36  1  0  0  0  0
 37 38  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2009-M608-s001-mod

>  <DOI>
10.3390/M608

$$$$

File : molbank-2009-M607-s001.mol

 21 22  0  0  0  0  0  0  0  0999 V2000
   -1.7400   -1.4402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7400   -2.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0255   -2.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3111   -2.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3111   -1.4402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0255   -1.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0255   -0.2055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0255   -3.4998    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3111    0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3111    1.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0255    1.4445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7400    1.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7400    0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0255    2.2666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3135    2.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4380    2.9811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8224    2.0531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3135    3.4998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3984    2.2666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1104    2.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8224    2.2666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  3  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  7  1  0
 11 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
 15 18  2  0
 15 19  1  0
 19 20  1  0
 20 21  1  0
M  END
>  <MOL_ID>
molbank-2009-M607-s001

>  <DOI>
10.3390/M607

$$$$

File : molbank-2009-M607-s001-mod.mol

 21 22  0  0  0  0  0  0  0  0999 V2000
   -0.1783    1.5069    0.5397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1766    0.1315    0.6649 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0187   -0.5494    0.8150 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2153    0.1452    0.8401 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2195    1.5206    0.7154 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0213    2.2066    0.5641 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0226    3.5983    0.4372 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0171   -2.2783    0.9727 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3451    4.1149    0.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3068    5.6439    0.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5386    6.0694   -0.8912 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9063    5.5528   -0.7429 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8680    4.0238   -0.6870 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5399    7.5323   -1.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8717    8.0196   -1.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1191    8.1597    0.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3954    7.9339   -2.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2238    9.0689   -0.7423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7378    7.2879   -1.9453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0805    7.8188   -2.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9171    6.8541   -2.9416 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  3  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  7  1  0
 11 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
 15 18  2  0
 15 19  1  0
 19 20  1  0
 20 21  1  0
M  END
>  <MOL_ID>
molbank-2009-M607-s001-mod

>  <DOI>
10.3390/M607

$$$$

File : molbank-2009-M606-s001.mol

 35 37  0  0  0  0  0  0  0  0  1 V2000
   30.0016  -11.5620    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   25.8949  -16.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2299  -14.9416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.0016  -13.7140    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.2199  -12.6380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8899  -12.6380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2249  -13.7898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2249  -11.4862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8949  -13.7898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8949  -11.4862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2299  -12.6380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5703  -11.9730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5703  -13.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4184  -11.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4184  -13.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2666  -11.9730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2666  -13.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9049  -11.4862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8999  -10.3344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2349  -11.4862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8999  -12.6380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2399  -10.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9099  -10.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2448   -9.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9148   -9.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2497   -8.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9197   -8.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2547   -6.8788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9247   -6.8788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2597   -5.7270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9297   -5.7270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2647   -4.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9347   -4.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2697   -3.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9396   -3.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
  8  6  2  0  0  0  0
  9  7  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 11 10  2  0  0  0  0
  5  6  1  0  0  0  0
  4  5  2  0  0  0  0
  3  9  1  0  0  0  0
  2  3  1  0  0  0  0
  1  5  1  0  0  0  0
 13 12  1  0  0  0  0
 14 12  2  0  0  0  0
 15 13  2  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 17 16  2  0  0  0  0
  1 16  1  0  0  0  0
  4 17  1  0  0  0  0
 20 21  1  0  0  0  0
 19 20  2  0  0  0  0
 18 20  1  0  0  0  0
 22 18  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
 11 21  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2009-M606-s001

>  <DOI>
10.3390/M606

$$$$

File : molbank-2009-M606-s001-mod.mol

 35 37  0  0  0  0  0  0  0  0  1 V2000
    0.6946    0.5339   -1.9349 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0195   -2.2182   -3.7289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5788   -2.6074   -2.4729 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6051    0.5237    0.5803 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0423    0.0287   -0.4206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2334   -0.8393   -0.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8578   -1.3209   -1.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7328   -1.1838    0.9473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9681   -2.1371   -1.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8408   -1.9989    1.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4617   -2.4773   -0.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8121    2.8412   -0.5864 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5773    2.7001    0.7742 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9873    2.2184   -1.4957 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5364    1.9493    1.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9158    1.4457   -1.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6724    1.2979    0.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5285   -5.5441   -0.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2291   -5.0357   -0.2015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3527   -4.6015   -0.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5538   -3.2795    0.0111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0272   -6.9824   -0.2676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2209   -7.9393   -0.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7196   -9.3777   -0.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9133  -10.3346   -0.4443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4120  -11.7730   -0.5881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6057  -12.7299   -0.6046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1043  -14.1682   -0.7484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2981  -15.1251   -0.7648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7967  -16.5635   -0.9087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9904  -17.5204   -0.9251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4891  -18.9588   -1.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6828  -19.9157   -1.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1815  -21.3540   -1.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3752  -22.3109   -1.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
  8  6  2  0  0  0  0
  9  7  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 11 10  2  0  0  0  0
  5  6  1  0  0  0  0
  4  5  2  0  0  0  0
  3  9  1  0  0  0  0
  2  3  1  0  0  0  0
  1  5  1  0  0  0  0
 13 12  1  0  0  0  0
 14 12  2  0  0  0  0
 15 13  2  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 17 16  2  0  0  0  0
  1 16  1  0  0  0  0
  4 17  1  0  0  0  0
 20 21  1  0  0  0  0
 19 20  2  0  0  0  0
 18 20  1  0  0  0  0
 22 18  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
 11 21  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2009-M606-s001-mod

>  <DOI>
10.3390/M606

$$$$

File : molbank-2009-M605-s001.mol

 40 44  0  0  0  0  0  0  0  0999 V2000
    2.9625   -8.8458    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    3.6318   -8.3633    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3750   -7.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5500   -7.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2932   -8.3633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9625   -9.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2457  -10.0814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2453  -10.9057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9603  -11.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6772  -10.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6740  -10.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597   -6.9074    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.5090   -8.6194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2875   -8.8708    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   -0.6182   -8.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8750   -7.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7000   -7.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9568   -8.3883    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2875   -9.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0043  -10.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0047  -10.9307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2897  -11.3440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5728  -10.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5760  -10.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1847   -6.9324    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.8347   -6.9324    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.1660   -8.6444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8221   -6.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5984   -5.5733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5863   -4.6725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7986   -4.2316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0215   -4.6982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0375   -5.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7330   -6.0613    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6802   -6.9933    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5238   -6.1539    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3791   -7.5484    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8488   -6.1789    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0052   -7.0183    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4144   -6.6370    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
 19 20  2  0  0  0  0
  9 10  1  0  0  0  0
 20 21  1  0  0  0  0
  5  1  1  0  0  0  0
 21 22  2  0  0  0  0
 10 11  2  0  0  0  0
 22 23  1  0  0  0  0
 11  6  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 17 25  1  0  0  0  0
  3 12  1  0  0  0  0
 16 26  1  0  0  0  0
  1  6  1  0  0  0  0
 15 27  1  0  0  0  0
  4 26  1  0  0  0  0
  5 13  1  0  0  0  0
 26 28  1  0  0  0  0
 17 18  2  0  0  0  0
 28 29  2  0  0  0  0
  4  5  2  0  0  0  0
 29 30  1  0  0  0  0
  6  7  2  0  0  0  0
 30 31  2  0  0  0  0
 15 16  2  0  0  0  0
 31 32  1  0  0  0  0
  2  3  2  0  0  0  0
 32 33  2  0  0  0  0
 33 28  1  0  0  0  0
  7  8  1  0  0  0  0
 33 34  1  0  0  0  0
  1  2  1  0  0  0  0
 12 35  1  0  0  0  0
 14 15  1  0  0  0  0
 12 36  1  0  0  0  0
 16 17  1  0  0  0  0
 12 37  1  0  0  0  0
 18 14  1  0  0  0  0
 25 38  1  0  0  0  0
  8  9  2  0  0  0  0
 25 39  1  0  0  0  0
 14 19  1  0  0  0  0
 25 40  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2009-M605-s001

>  <DOI>
10.3390/M605

$$$$

File : molbank-2009-M605-s001-mod.mol

 40 44  0  0  0  0  0  0  0  0999 V2000
    0.3993    1.2117   -1.6591 N   0  0  3  0  0  0  0  0  0  0  0  0
   -0.2919    1.8179   -0.6022 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1856    0.9730   -0.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0991   -0.2022   -0.9081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1151   -0.0351   -1.8312 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4327    1.7897   -2.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4741    1.0020   -2.8813 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4880    1.5733   -3.6251 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4668    2.9285   -3.8996 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4312    3.7156   -3.4305 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4140    3.1499   -2.6870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1455    1.2240    0.9791 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.2786   -0.9450   -2.7586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2237   -4.0529   -2.6142 N   0  0  3  0  0  0  0  0  0  0  0  0
   -0.2635   -3.1517   -1.5969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4639   -2.5167   -1.6603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1725   -3.0451   -2.7439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4336   -3.9621   -3.3143 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8407   -4.9148   -2.9129 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5876   -6.1879   -3.4057 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6385   -7.0328   -3.7044 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9418   -6.6121   -3.5127 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1970   -5.3449   -3.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1503   -4.4951   -2.7219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5535   -2.6289   -3.1808 C   0  0  3  0  0  0  0  0  0  0  0  0
   -1.9459   -1.4356   -0.7276 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.7163   -2.9270   -0.6846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8371   -1.9157    0.6967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6025   -1.9701    1.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5025   -2.4106    2.6220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6371   -2.7971    3.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8725   -2.7435    2.6925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9740   -2.2967    1.3873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5252   -2.2285    0.6109 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6267    0.6789    2.1584 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3251    2.6019    1.1418 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3760    0.6243    0.6901 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9794   -3.4530   -4.2280 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4388   -2.7477   -2.1042 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5240   -1.2996   -3.6160 F   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
 19 20  2  0  0  0  0
  9 10  1  0  0  0  0
 20 21  1  0  0  0  0
  5  1  1  0  0  0  0
 21 22  2  0  0  0  0
 10 11  2  0  0  0  0
 22 23  1  0  0  0  0
 11  6  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 17 25  1  0  0  0  0
  3 12  1  0  0  0  0
 16 26  1  0  0  0  0
  1  6  1  0  0  0  0
 15 27  1  0  0  0  0
  4 26  1  0  0  0  0
  5 13  1  0  0  0  0
 26 28  1  0  0  0  0
 17 18  2  0  0  0  0
 28 29  2  0  0  0  0
  4  5  2  0  0  0  0
 29 30  1  0  0  0  0
  6  7  2  0  0  0  0
 30 31  2  0  0  0  0
 15 16  2  0  0  0  0
 31 32  1  0  0  0  0
  2  3  2  0  0  0  0
 32 33  2  0  0  0  0
 33 28  1  0  0  0  0
  7  8  1  0  0  0  0
 33 34  1  0  0  0  0
  1  2  1  0  0  0  0
 12 35  1  0  0  0  0
 14 15  1  0  0  0  0
 12 36  1  0  0  0  0
 16 17  1  0  0  0  0
 12 37  1  0  0  0  0
 18 14  1  0  0  0  0
 25 38  1  0  0  0  0
  8  9  2  0  0  0  0
 25 39  1  0  0  0  0
 14 19  1  0  0  0  0
 25 40  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2009-M605-s001-mod

>  <DOI>
10.3390/M605

$$$$

File : molbank-2009-M604-s001.mol

 49 51  0  0  0  0  0  0  0  0999 V2000
   -2.3009   -2.7255   -0.8534 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8674   -1.4658   -0.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1904   -0.6824   -0.3254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2808   -1.7526   -0.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7568   -2.9600   -0.9451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4448   -3.6021   -1.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0831   -3.6234   -1.5974 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8155   -2.7802   -0.7993 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0212   -2.3668   -1.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9899   -1.6205   -0.4918 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8354   -1.3154    0.7642 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7820   -0.6668    1.5895 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0587   -0.2711    1.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0087    0.2811    1.9848 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7370    0.4534    3.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4542    0.0780    3.8074 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4544   -0.4640    2.9645 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1977   -0.7515    3.5204 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.0005   -0.5767    4.8510 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0861   -1.0965    2.8300 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.7029    0.9812    4.2123 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.9265    1.3350    3.7519 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4551    1.1411    5.5330 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.5422   -4.6681   -2.4538 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0657   -4.9110   -3.7488 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6654   -5.8806   -4.5586 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7499   -6.6158   -4.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2326   -6.3836   -2.7926 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6295   -5.4177   -1.9841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2841   -1.4133   -0.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3533   -2.0163    0.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2874   -0.2389   -1.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2601    0.1424    0.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0572   -3.9284   -0.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0875   -2.9105   -2.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0577   -0.9419   -0.7804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5959   -1.6431    0.8409 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0895   -6.9626   -2.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2279   -7.3755   -4.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2877   -6.0543   -5.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0210   -5.2579   -0.9663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7728   -4.3242   -4.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0071   -4.4022   -2.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5155   -2.5082    0.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3042   -2.6201   -2.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9140   -1.3398   -1.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2306    0.2330    4.8750 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9900    0.5607    1.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3681   -0.4012    0.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  5  1  1  0
  6  1  1  0
  2  3  1  0
  2 36  1  0
  2 37  1  0
  3  4  1  0
  3 32  1  0
  3 33  1  0
  4  5  1  0
  4 30  1  0
  4 31  1  0
  5 34  1  0
  5 35  1  0
  7  6  2  0
  6 43  1  0
  8  7  1  0
  7 24  1  0
  9  8  2  0
  8 44  1  0
 10  9  1  0
  9 45  1  0
 11 10  2  0
 10 46  1  0
 11 12  1  0
 12 13  2  0
 17 12  1  0
 13 14  1  0
 13 49  1  0
 14 15  2  0
 14 48  1  0
 15 16  1  0
 15 21  1  0
 16 17  2  0
 16 47  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 21 22  2  0
 21 23  1  0
 24 25  2  0
 29 24  1  0
 25 26  1  0
 25 42  1  0
 26 27  2  0
 26 40  1  0
 27 28  1  0
 27 39  1  0
 28 29  2  0
 28 38  1  0
 29 41  1  0
M  CHG  4  18   1  20  -1  21   1  23  -1
M  END
>  <MOL_ID>
molbank-2009-M604-s001

>  <DOI>
10.3390/M604

$$$$

File : molbank-2009-M604-s001-mod.mol

 49 51  0  0  0  0  0  0  0  0999 V2000
   -0.0216    1.4603    0.1476 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3660    1.9457    0.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2837    0.7073    0.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3807   -0.4289   -0.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0089   -0.0112    0.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1051    2.2204    0.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9834    3.6846    0.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2737    4.2787    0.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3969    5.6568    0.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6606    6.2540    0.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7765    7.5513    0.5545 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9941    8.1096    0.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0081    7.7669   -0.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2424    8.3415   -0.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5001    9.2588    0.8522 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5099    9.6038    1.7615 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2664    9.0473    1.6689 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2105    9.4223    2.6362 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4678   10.2985    3.5851 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0137    8.8796    2.5478 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.8422    9.8741    0.9596 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.7858    9.5502    0.0999 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0926   10.7454    1.9149 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.1924    4.5206    0.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4496    5.2824    1.3743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5831    6.0621    1.4388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4681    6.0952    0.3727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2219    5.3451   -0.7664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0905    4.5642   -0.8504 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3872   -0.4412   -1.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6824   -1.3962    0.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1632    0.8393   -0.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5735    0.5056    1.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1233   -0.3302    1.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8004   -0.4351   -0.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5744    2.5053   -0.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5259    2.5804    1.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9170    5.3765   -1.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3549    6.7088    0.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7831    6.6493    2.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8979    3.9838   -1.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7613    5.2575    2.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0772    1.7648   -0.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1551    3.6769   -0.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4845    6.2585    0.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5420    5.6522    0.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7225   10.3185    2.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0209    8.0806   -0.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8099    7.0526   -1.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  5  1  1  0
  6  1  1  0
  2  3  1  0
  2 36  1  0
  2 37  1  0
  3  4  1  0
  3 32  1  0
  3 33  1  0
  4  5  1  0
  4 30  1  0
  4 31  1  0
  5 34  1  0
  5 35  1  0
  7  6  2  0
  6 43  1  0
  8  7  1  0
  7 24  1  0
  9  8  2  0
  8 44  1  0
 10  9  1  0
  9 45  1  0
 11 10  2  0
 10 46  1  0
 11 12  1  0
 12 13  2  0
 17 12  1  0
 13 14  1  0
 13 49  1  0
 14 15  2  0
 14 48  1  0
 15 16  1  0
 15 21  1  0
 16 17  2  0
 16 47  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 21 22  2  0
 21 23  1  0
 24 25  2  0
 29 24  1  0
 25 26  1  0
 25 42  1  0
 26 27  2  0
 26 40  1  0
 27 28  1  0
 27 39  1  0
 28 29  2  0
 28 38  1  0
 29 41  1  0
M  CHG  4  18   1  20  -1  21   1  23  -1
M  END
>  <MOL_ID>
molbank-2009-M604-s001-mod

>  <DOI>
10.3390/M604

$$$$

File : molbank-2009-M603-s001.mol

 21 23  0  0  0  0  0  0  0  0999 V2000
   -0.6292   -3.7250    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    0.0401   -3.2425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2167   -2.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0417   -2.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2985   -3.2425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6292   -4.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3460   -4.9606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3463   -5.7848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6313   -6.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0855   -5.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0823   -4.9584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5263   -1.7866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8244   -3.4986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4383   -2.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2225   -3.2036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2680   -2.1403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4795   -3.9855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3045   -3.9868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5606   -3.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8938   -2.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9951   -4.6534    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
 10 11  2  0  0  0  0
 11  6  1  0  0  0  0
  4 12  1  0  0  0  0
  1  6  1  0  0  0  0
  2 13  1  0  0  0  0
  4  5  2  0  0  0  0
 13 14  1  0  0  0  0
  6  7  2  0  0  0  0
 14 15  1  0  0  0  0
  2  3  2  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
  7  8  1  0  0  0  0
  1  2  1  0  0  0  0
  8  9  2  0  0  0  0
  3  4  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
  9 10  1  0  0  0  0
 17 21  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2009-M603-s001

>  <DOI>
10.3390/M603

$$$$

File : molbank-2009-M603-s001-mod.mol

 21 23  0  0  0  0  0  0  0  0999 V2000
   -0.0184    1.3933    0.0101 N   0  0  3  0  0  0  0  0  0  0  0  0
   -1.3040    1.8369    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1125    0.7449   -0.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2986   -0.3918   -0.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0484   -0.0065   -0.0305 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1314    2.1941    0.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1848    3.3699   -0.6885 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3170    4.1597   -0.6446 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3968    3.7804    0.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3465    2.6100    0.8662 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2170    1.8161    0.8267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7796   -1.8191   -0.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7063    3.1332    0.0307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0302    3.3606    0.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5513    4.7330    0.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7934    2.4313    0.3226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8618    5.1214    0.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9057    6.4537   -0.0464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6682    6.9707   -0.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7710    5.9757   -0.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3575    3.9705    0.1715 Br  0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
 10 11  2  0  0  0  0
 11  6  1  0  0  0  0
  4 12  1  0  0  0  0
  1  6  1  0  0  0  0
  2 13  1  0  0  0  0
  4  5  2  0  0  0  0
 13 14  1  0  0  0  0
  6  7  2  0  0  0  0
 14 15  1  0  0  0  0
  2  3  2  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
  7  8  1  0  0  0  0
  1  2  1  0  0  0  0
  8  9  2  0  0  0  0
  3  4  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
  9 10  1  0  0  0  0
 17 21  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2009-M603-s001-mod

>  <DOI>
10.3390/M603

$$$$

File : molbank-2009-M602-s001.mol

 12 13  0  0  0  0  0  0  0  0999 V2000
   -1.7862    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.2375    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  3 11  1  0
  9 12  1  0
M  END
>  <MOL_ID>
molbank-2009-M602-s001

>  <DOI>
10.3390/M602

$$$$

File : molbank-2009-M602-s001-mod.mol

 12 13  0  0  0  0  0  0  0  0999 V2000
   -0.0168    1.3888    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1794   -0.6894   -0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3949    0.0165   -0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3749    1.4340   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1405    2.1056    0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6287   -0.6570   -0.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7865    0.0563   -0.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7694    1.4546   -0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5887    2.1409   -0.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1784   -2.5804   -0.0225 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.9430    2.1396   -0.0412 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  3 11  1  0
  9 12  1  0
M  END
>  <MOL_ID>
molbank-2009-M602-s001-mod

>  <DOI>
10.3390/M602

$$$$

File : molbank-2009-M601-s001.mol

 33 34  0  0  0  0  0  0  0  0  1 V2000
   21.4300   -9.2248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7618  -10.3747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4318  -10.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3934  -11.5622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3999   -9.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7316  -10.4085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.4235  -11.5284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.7435  -11.5434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.4118  -10.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7418  -10.3973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4035  -11.5509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4100   -9.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7335  -11.5547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7400   -9.2512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4018  -10.4048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4217  -10.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7535  -11.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7518  -10.3860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4153  -12.6858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4135  -11.5397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7452  -12.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7701   -9.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4400   -9.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7783   -8.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4483   -8.0562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7866   -6.9025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4566   -6.8987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7948   -5.7450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4648   -5.7413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8031   -4.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4731   -4.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8113   -3.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4814   -3.4264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  1  2  2  0  0  0  0
 11 10  1  0  0  0  0
 12 10  2  0  0  0  0
 13 11  2  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 15 14  2  0  0  0  0
  9 10  1  0  0  0  0
  8  9  2  0  0  0  0
 17 16  1  0  0  0  0
 18 16  2  0  0  0  0
 19 17  2  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 21 20  2  0  0  0  0
  8 20  1  0  0  0  0
  7 17  1  0  0  0  0
  6 15  1  0  0  0  0
  5  6  1  0  0  0  0
  4  6  1  0  0  0  0
  2  7  1  0  0  0  0
 22  3  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2009-M601-s001

>  <DOI>
10.3390/M601

$$$$

File : molbank-2009-M601-s001-mod.mol

 33 34  0  0  0  0  0  0  0  0  1 V2000
    1.0191    2.1145    0.0861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0204    1.4993    0.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0042   -0.0076    0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5751   14.6224    1.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8090   14.6091    2.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7217   13.8866    1.5555 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1899    2.1581    0.0306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9793    7.6341    0.4838 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9470    8.2771    1.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8904    9.7414    1.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9280   10.4336    1.8315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7959   10.4462    0.6829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8684   11.8035    1.9480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7440   11.8162    0.8035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7781   12.5008    1.4356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7674    4.2830   -0.9511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1380    3.5116    0.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7134    5.6560   -0.8421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4560    4.1190    1.3502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0320    6.2713    0.3709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4047    5.4914    1.4684 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4432   -0.5023    0.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4596   -2.0322    0.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9070   -2.5268    0.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9234   -4.0567    0.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3708   -4.5514    0.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3873   -6.0813    0.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8346   -6.5760    0.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8511   -8.1058    0.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2984   -8.6005    0.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3149  -10.1304    0.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7622  -10.6251    0.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7787  -12.1549    0.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  1  2  2  0  0  0  0
 11 10  1  0  0  0  0
 12 10  2  0  0  0  0
 13 11  2  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 15 14  2  0  0  0  0
  9 10  1  0  0  0  0
  8  9  2  0  0  0  0
 17 16  1  0  0  0  0
 18 16  2  0  0  0  0
 19 17  2  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 21 20  2  0  0  0  0
  8 20  1  0  0  0  0
  7 17  1  0  0  0  0
  6 15  1  0  0  0  0
  5  6  1  0  0  0  0
  4  6  1  0  0  0  0
  2  7  1  0  0  0  0
 22  3  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2009-M601-s001-mod

>  <DOI>
10.3390/M601

$$$$

File : molbank-2009-M600-s006.mol

 24 25  0  0  0  0  0  0  0  0999 V2000
   -2.1434   -0.9367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.7617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.1742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.7617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.9367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.7617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.9367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.5242    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.1742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.7617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.9367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6674   -0.0393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674   -0.0393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    1.4598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819    0.3732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.2528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  8  2  0
  8  9  1  0
  9  5  1  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17  9  1  0
 16 18  2  0
 14 19  1  0
 14 20  1  0
 15 21  1  0
 21 22  1  4
 22 23  1  0
 22 24  1  0
M  END
>  <MOL_ID>
molbank-2009-M600-s006

>  <DOI>
10.3390/M600

$$$$

File : molbank-2009-M600-s006-mod.mol

 24 25  0  0  0  0  0  0  0  0999 V2000
    0.5839    0.7700   -1.7457 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0834   -0.0203   -0.7260 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7503   -0.1022    0.4837 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9190    0.6046    0.6792 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4279    1.4018   -0.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7520    1.4806   -1.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9549    4.4807   -0.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7540    3.7740   -0.2519 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7570    2.2089   -0.1281 B   0  0  0  0  0  0  0  0  0  0  0  0
    4.9465    5.8561   -0.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7487    6.5339   -0.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5536    5.8373   -0.5052 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5505    4.4618   -0.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0320   -1.9781    0.0671 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1205   -0.6152    0.6079 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9211    0.1809    0.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9618    1.5233    0.1796 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9228   -0.3884   -0.2109 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1969   -2.4424    0.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0732   -1.9705   -0.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1541   -0.6742    2.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4360   -1.3743    2.5917 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5305   -1.3232    4.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4134   -2.7367    2.1612 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  8  2  0
  8  9  1  0
  9  5  1  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17  9  1  0
 16 18  2  0
 14 19  1  0
 14 20  1  0
 15 21  1  0
 21 22  1  4
 22 23  1  0
 22 24  1  0
M  END
>  <MOL_ID>
molbank-2009-M600-s006-mod

>  <DOI>
10.3390/M600

$$$$

File : molbank-2009-M600-s005.mol

 27 29  0  0  0  0  0  0  0  0999 V2000
   -2.4902   -1.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4902   -2.1507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7758   -2.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0613   -2.1507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0613   -1.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7758   -0.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3677   -2.1507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3677   -1.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3468   -0.9132    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
    1.0821   -2.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7966   -2.1507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7966   -1.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0821   -0.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3206   -0.4283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0657    0.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7593    0.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0143   -0.4283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1718    1.0708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4782    1.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0351   -0.0158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1175   -0.6418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2207    1.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7056    1.2283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4902    1.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4902    2.3083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7056    2.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4782    1.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  8  2  0
  8  9  1  0
  9  5  1  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17  9  1  0
 16 18  2  0
 15 19  1  0
 14 20  1  0
 14 21  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 22  2  0
 19 27  1  4
 27 22  1  0
M  END
>  <MOL_ID>
molbank-2009-M600-s005

>  <DOI>
10.3390/M600

$$$$

File : molbank-2009-M600-s005-mod.mol

 27 29  0  0  0  0  0  0  0  0999 V2000
    0.5839    0.7700   -1.7457 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0834   -0.0203   -0.7260 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7503   -0.1022    0.4837 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9190    0.6046    0.6792 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4279    1.4018   -0.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7520    1.4806   -1.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9549    4.4807   -0.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7540    3.7740   -0.2519 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7570    2.2089   -0.1281 B   0  0  0  0  0  0  0  0  0  0  0  0
    4.9465    5.8561   -0.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7487    6.5339   -0.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5536    5.8373   -0.5052 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5505    4.4618   -0.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0320   -1.9781    0.0671 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1205   -0.6152    0.6079 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9211    0.1809    0.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9618    1.5233    0.1796 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9228   -0.3884   -0.2109 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1541   -0.6742    2.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8559   -2.5130    0.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1969   -2.4423    0.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4691   -1.4324    4.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3578   -0.3861    4.9290 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4242   -0.8077    6.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5814   -2.1489    6.1534 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6098   -2.5446    4.8434 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4360   -1.3743    2.5917 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  8  2  0
  8  9  1  0
  9  5  1  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17  9  1  0
 16 18  2  0
 15 19  1  0
 14 20  1  0
 14 21  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 22  2  0
 19 27  1  4
 27 22  1  0
M  END
>  <MOL_ID>
molbank-2009-M600-s005-mod

>  <DOI>
10.3390/M600

$$$$

File : molbank-2009-M600-s004.mol

 21 22  0  0  0  0  0  0  0  0999 V2000
   -2.1434   -0.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.1670    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6674    0.3179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    1.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674    0.3179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    1.8170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.8170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819    0.7304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.1044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  8  2  0
  8  9  1  0
  9  5  1  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17  9  1  0
 16 18  2  0
 15 19  1  0
 14 20  1  0
 14 21  1  0
M  END
>  <MOL_ID>
molbank-2009-M600-s004

>  <DOI>
10.3390/M600

$$$$

File : molbank-2009-M600-s004-mod.mol

 21 22  0  0  0  0  0  0  0  0999 V2000
    0.0343    1.3484   -0.5825 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1150    0.0097   -0.9232 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3409   -0.6319   -0.9422 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4900    0.0609   -0.6212 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4146    1.4096   -0.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1772    2.0510   -0.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9927    4.2595    1.6059 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6480    3.7489    0.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7186    2.2033    0.0890 B   0  0  0  0  0  0  0  0  0  0  0  0
    3.9284    5.6186    1.8348 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5226    6.4743    0.8259 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1792    5.9728   -0.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2399    4.6154   -0.6571 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4289    2.6544    0.7389 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4013    1.6214    0.5515 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0570    2.2775    0.3686 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9618    1.5233    0.1796 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9644    3.4819    0.3921 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6393    1.0283   -0.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3401    2.2395    0.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4309    3.3064   -0.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  8  2  0
  8  9  1  0
  9  5  1  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17  9  1  0
 16 18  2  0
 15 19  1  0
 14 20  1  0
 14 21  1  0
M  END
>  <MOL_ID>
molbank-2009-M600-s004-mod

>  <DOI>
10.3390/M600

$$$$

File : molbank-2003-M305-s001.mol

 19 20  0  0  0  0  0  0  0  0999 V2000
   10.3671   -8.1942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1891   -8.3017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5415   -7.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9396   -6.9927    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.2123   -7.3863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3553   -7.3944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9631   -6.1643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4578   -7.0331    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.7034   -6.6796    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8102   -6.2777    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1028   -7.7844    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.6887   -5.7717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6833   -4.9458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3982   -4.5301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3932   -3.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6748   -3.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9599   -3.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9684   -4.5416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6684   -2.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  5  8  1  0  0  0  0
  1  2  1  0  0  0  0
  7 12  2  0  0  0  0
  3  6  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  4  7  1  0  0  0  0
 14 15  1  0  0  0  0
  2  3  1  0  0  0  0
 15 16  2  0  0  0  0
  3  4  1  0  0  0  0
 16 17  1  0  0  0  0
  4  5  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
  5  1  2  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2003-M305-s001

>  <DOI>
10.3390/M305

$$$$

File : molbank-2003-M305-s001-mod.mol

 19 20  0  0  0  0  0  0  0  0999 V2000
   -0.0168    1.3873    0.0097 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2674   -0.4732   -0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1447    0.7640   -0.0143 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.1491    1.9050    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6251   -1.6322   -0.0216 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9885    0.7995    1.1828 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4746    3.3764    0.0054 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.2875    4.1166    0.0209 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2306    3.6837    1.1417 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2078    3.6950   -1.1427 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8744   -0.0533    1.3424 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6636   -0.0201    2.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6621   -0.9788    2.6451 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4533   -0.9393    3.7744 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2589    0.0473    4.7249 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2712    1.0004    4.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4767    0.9760    3.4226 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1265    0.0835    5.9566 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  5  8  1  0  0  0  0
  1  2  1  0  0  0  0
  7 12  2  0  0  0  0
  3  6  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  4  7  1  0  0  0  0
 14 15  1  0  0  0  0
  2  3  1  0  0  0  0
 15 16  2  0  0  0  0
  3  4  1  0  0  0  0
 16 17  1  0  0  0  0
  4  5  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
  5  1  2  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2003-M305-s001-mod

>  <DOI>
10.3390/M305

$$$$

File : molbank-2009-M599-s002.mol

 21 23  0  0  0  0  0  0  0  0999 V2000
    7.7898   -8.6618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4319   -8.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1466   -8.5544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9220   -9.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0859   -9.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1466   -7.7291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1466   -6.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4320   -6.4912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7172   -6.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7172   -7.7291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4320   -5.6645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5066   -9.9776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9688   -6.4375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7813   -7.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7813   -7.8893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7188   -6.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6451   -4.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6874   -5.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6294   -5.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6695   -7.0489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6294   -6.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  4  5  1  0  0  0  0
  3  4  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  9 10  2  0  0  0  0
  8  9  1  0  0  0  0
  7  8  1  0  0  0  0
  6  7  2  0  0  0  0
  2 10  1  0  0  0  0
  2  6  1  0  0  0  0
  8 11  2  0  0  0  0
  4 12  2  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 21 19  1  0  0  0  0
 20 21  2  0  0  0  0
 17 18  1  0  0  0  0
 19 17  2  0  0  0  0
 18 16  2  0  0  0  0
 16 20  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2009-M599-s002

>  <DOI>
10.3390/M599

$$$$

File : molbank-2009-M599-s002-mod.mol

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.1888    1.3536    0.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6316    1.9040    0.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4545    0.7978    0.5217 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9024   -0.3557    0.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3982   -0.1759    0.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0371    2.2659   -1.3546 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1276    3.5261   -1.7780 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8302    4.6293   -0.8387 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8065    4.3172    0.6015 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7206    3.0534    0.9951 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119    5.7564   -1.2415 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5018   -1.3597   -0.2007 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5008    3.8031   -3.0980 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5771    4.5755   -3.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2771    4.9557   -2.4277 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9065    4.9602   -4.7347 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3226    6.1150   -6.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0206    5.7600   -4.9950 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5242    5.6801   -7.3364 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1083    4.5205   -5.7920 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4216    4.8827   -7.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  4  5  1  0  0  0  0
  3  4  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  9 10  2  0  0  0  0
  8  9  1  0  0  0  0
  7  8  1  0  0  0  0
  6  7  2  0  0  0  0
  2 10  1  0  0  0  0
  2  6  1  0  0  0  0
  8 11  2  0  0  0  0
  4 12  2  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 21 19  1  0  0  0  0
 20 21  2  0  0  0  0
 17 18  1  0  0  0  0
 19 17  2  0  0  0  0
 18 16  2  0  0  0  0
 16 20  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2009-M599-s002-mod

>  <DOI>
10.3390/M599

$$$$

File : molbank-2009-M599-s001.mol

 16 17  0  0  0  0  0  0  0  0999 V2000
    7.7898   -8.6618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4319   -8.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1466   -8.5544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9220   -9.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0859   -9.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1466   -7.7291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1466   -6.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4320   -6.4912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7172   -6.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7172   -7.7291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4320   -5.6645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5066   -9.9776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9688   -6.4375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7813   -7.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7813   -7.8893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7813   -6.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  4  5  1  0  0  0  0
  3  4  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  9 10  2  0  0  0  0
  8  9  1  0  0  0  0
  7  8  1  0  0  0  0
  6  7  2  0  0  0  0
  2 10  1  0  0  0  0
  2  6  1  0  0  0  0
  8 11  2  0  0  0  0
  4 12  2  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2009-M599-s001

>  <DOI>
10.3390/M599

$$$$

File : molbank-2009-M599-s001-mod.mol

 16 17  0  0  0  0  0  0  0  0999 V2000
    0.1824    1.3585    0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6272    1.9034    0.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4463    0.7934    0.5180 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8895   -0.3573    0.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3860   -0.1718    0.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0328    2.2656   -1.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1273    3.5258   -1.7780 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8350    4.6288   -0.8373 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8119    4.3153    0.6026 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7215    3.0513    0.9949 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6214    5.7575   -1.2386 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4847   -1.3635   -0.2067 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5002    3.8031   -3.0989 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5762    4.5757   -3.3473 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2747    4.9553   -2.4313 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9116    4.9678   -4.7632 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  4  5  1  0  0  0  0
  3  4  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  9 10  2  0  0  0  0
  8  9  1  0  0  0  0
  7  8  1  0  0  0  0
  6  7  2  0  0  0  0
  2 10  1  0  0  0  0
  2  6  1  0  0  0  0
  8 11  2  0  0  0  0
  4 12  2  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2009-M599-s001-mod

>  <DOI>
10.3390/M599

$$$$

File : molbank-2003-M351-s001.mol

 23 25  0  0  0  0  0  0  0  0999 V2000
   -0.4729   -2.6574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4779   -3.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0767   -3.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6369   -3.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6388   -2.6617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0836   -2.3395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1990   -2.3403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1946   -3.6343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2007   -1.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7574   -2.6647    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3176   -2.3433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8760   -2.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8743   -3.3136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7244   -1.3176    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5264   -0.7028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8806   -0.7011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6794   -1.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4362   -2.3463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9960   -2.6762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5595   -1.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0012   -1.3853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5545   -2.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4379   -1.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  2  0  0  0  0
 11 12  1  0  0  0  0
 12 18  1  0  0  0  0
  6  1  1  0  0  0  0
 12 13  2  0  0  0  0
  9 14  1  0  0  0  0
  1  2  2  0  0  0  0
  5  7  1  0  0  0  0
  3  4  2  0  0  0  0
  4  8  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17  9  2  0  0  0  0
 18 19  2  0  0  0  0
  7  9  1  0  0  0  0
 20 21  1  0  0  0  0
  4  5  1  0  0  0  0
  7 10  2  0  0  0  0
  2  3  1  0  0  0  0
 10 11  1  0  0  0  0
 18 23  1  0  0  0  0
 19 22  1  0  0  0  0
 22 20  2  0  0  0  0
 21 23  2  0  0  0  0
G   18 12
Ph
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  6  18  19  20  21  22  23
M  SBL   1  1   3
M  SMT   1 Ph
M  SBV   1   3   -0.5600   -0.3200
M  END
>  <MOL_ID>
molbank-2003-M351-s001

>  <DOI>
10.3390/M351

$$$$

File : molbank-2003-M351-s001-mod.mol

 23 25  0  0  0  0  0  0  0  0999 V2000
    0.3779    1.3174    1.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6286    1.9071    1.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7589    1.1781    0.8673 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6448   -0.1497    0.4892 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3812   -0.7495    0.4322 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2484   -0.0044    0.7568 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2486   -2.1681    0.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7546   -0.8667    0.1745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0819   -2.8002   -0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3135   -2.8612   -0.2863 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2052   -4.2345   -0.5412 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2938   -4.9399   -0.9072 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3702   -4.3841   -1.0163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0411   -2.7347    0.9666 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1319   -3.4395    0.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8763   -3.9491   -0.6712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5826   -3.5503   -1.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1796   -6.3885   -1.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3052   -7.1221   -1.5555 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9656   -9.1033   -1.6795 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8472   -8.3833   -1.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1916   -8.4742   -1.8045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9467   -7.0307   -1.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  2  0  0  0  0
 11 12  1  0  0  0  0
 12 18  1  0  0  0  0
  6  1  1  0  0  0  0
 12 13  2  0  0  0  0
  9 14  1  0  0  0  0
  1  2  2  0  0  0  0
  5  7  1  0  0  0  0
  3  4  2  0  0  0  0
  4  8  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17  9  2  0  0  0  0
 18 19  2  0  0  0  0
  7  9  1  0  0  0  0
 20 21  1  0  0  0  0
  4  5  1  0  0  0  0
  7 10  2  0  0  0  0
  2  3  1  0  0  0  0
 10 11  1  0  0  0  0
 18 23  1  0  0  0  0
 19 22  1  0  0  0  0
 22 20  2  0  0  0  0
 21 23  2  0  0  0  0
G   18 12
Ph
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  6  18  19  20  21  22  23
M  SBL   1  1   3
M  SMT   1 Ph
M  SBV   1   3   -0.5600   -0.3200
M  END
>  <MOL_ID>
molbank-2003-M351-s001-mod

>  <DOI>
10.3390/M351

$$$$

File : molbank-2003-M325-s001.mol

 39 40  0  0  0  0  0  0  0  0999 V2000
    2.3250   -3.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7750   -3.3750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8834   -4.1292    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8209   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2667   -2.9917    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.2625   -2.2250    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4792   -2.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2667   -3.5667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8167   -1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6459   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2584   -1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4375   -2.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500   -2.8042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1251   -1.4573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0500   -2.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7375   -4.4709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7709   -4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3542   -4.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1834   -4.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1792   -5.6084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7084   -4.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8792   -4.9542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0792   -1.6709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3292   -2.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1709   -2.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0625   -1.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4709   -0.7584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3459   -1.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3417   -0.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1190   -4.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9432   -4.8463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3566   -4.1313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9396   -3.4145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1168   -3.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7334   -2.7209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1816   -4.1302    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0625   -1.6042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6792   -1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3549   -5.5602    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
 17 19  1  0  0  0  0
  4  3  1  1  0  0  0
 19 20  1  0  0  0  0
  4 10  1  0  0  0  0
  3 21  1  1  0  0  0
  4  5  1  0  0  0  0
  3 22  1  0  0  0  0
  6 11  1  0  0  0  0
 10 23  2  0  0  0  0
  5  6  1  0  0  0  0
 10 24  1  0  0  0  0
  6 12  1  0  0  0  0
 24 25  1  0  0  0  0
  1  6  1  0  0  0  0
  7 26  1  0  0  0  0
 12 13  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 12 14  2  0  0  0  0
 28 29  1  0  0  0  0
  5  7  1  0  0  0  0
 21 30  2  0  0  0  0
 13 15  1  0  0  0  0
 30 31  1  0  0  0  0
  1  2  1  1  0  0  0
 31 32  2  0  0  0  0
  1 16  2  0  0  0  0
 32 33  1  0  0  0  0
  5  8  1  0  0  0  0
 33 34  2  0  0  0  0
 34 21  1  0  0  0  0
  2 17  1  1  0  0  0
  2 35  1  0  0  0  0
  2  3  1  1  0  0  0
 32 36  1  0  0  0  0
 17 18  2  0  0  0  0
  7 37  1  0  0  0  0
  4  9  1  0  0  0  0
  7 38  1  0  0  0  0
 31 39  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2003-M325-s001

>  <DOI>
10.3390/M325

$$$$

File : molbank-2003-M325-s001-mod.mol

 39 40  0  0  0  0  0  0  0  0999 V2000
    1.3228    0.6896   -0.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0817    1.9940   -0.0477 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6203    2.1328    1.3800 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4448    0.8942    1.7348 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5476   -0.3446    1.7308 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.0062   -0.5765    0.3162 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.3592   -1.5639    2.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4565   -0.1457    2.6320 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2405    0.7663    1.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0496    1.0703    3.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2884   -1.3967    0.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1442   -0.9141   -0.6122 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8891   -1.3761   -1.8464 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2864   -0.7690   -0.2456 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0339   -1.6806   -2.6861 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2019    0.6590   -0.5991 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2300    1.9901   -1.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3009    1.5376   -0.6947 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0630    2.4892   -2.2585 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2121    2.4526   -3.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4910    3.3594    1.4718 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7864    2.2259    2.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7842    0.2891    3.9865 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8831    2.0950    3.3426 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4281    2.2026    4.6841 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4608   -2.7726    2.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2713   -2.6494    2.0543 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9820   -3.9860    2.4672 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0573   -5.1049    2.5051 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8450    3.2663    1.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6447    4.3921    1.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0878    5.6115    1.6406 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7323    5.7029    1.9016 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9339    4.5783    1.8116 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4133    2.8252   -0.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0900    7.0250    1.7471 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1649   -1.7417    1.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7814   -1.3805    3.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3456    4.2756    0.9675 Cl  0  0  0  0  0  0  0  0  0  0  0  0
 17 19  1  0  0  0  0
  4  3  1  0  0  0  0
 19 20  1  0  0  0  0
  4 10  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  3 22  1  0  0  0  0
  6 11  1  0  0  0  0
 10 23  2  0  0  0  0
  5  6  1  0  0  0  0
 10 24  1  0  0  0  0
  6 12  1  0  0  0  0
 24 25  1  0  0  0  0
  1  6  1  0  0  0  0
  7 26  1  0  0  0  0
 12 13  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 12 14  2  0  0  0  0
 28 29  1  0  0  0  0
  5  7  1  0  0  0  0
 21 30  2  0  0  0  0
 13 15  1  0  0  0  0
 30 31  1  0  0  0  0
  1  2  1  0  0  0  0
 31 32  2  0  0  0  0
  1 16  2  0  0  0  0
 32 33  1  0  0  0  0
  5  8  1  0  0  0  0
 33 34  2  0  0  0  0
 34 21  1  0  0  0  0
  2 17  1  0  0  0  0
  2 35  1  0  0  0  0
  2  3  1  0  0  0  0
 32 36  1  0  0  0  0
 17 18  2  0  0  0  0
  7 37  1  0  0  0  0
  4  9  1  0  0  0  0
  7 38  1  0  0  0  0
 31 39  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2003-M325-s001-mod

>  <DOI>
10.3390/M325

$$$$

File : molbank-2003-M303-s001.mol

 23 24  0  0  0  0  0  0  0  0999 V2000
    4.0041   -3.2749    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0000   -3.9208    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5541   -4.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1160   -3.9280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1201   -3.2821    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5624   -2.9538    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8916   -3.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -3.9166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4416   -4.2413    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4499   -2.9497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6041   -4.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1125   -4.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -2.6291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5541   -2.3041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4375   -2.7166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7625   -3.2791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0833   -3.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7592   -4.3961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7291   -3.8388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1093   -1.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6727   -2.2898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6809   -2.9356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2278   -1.9597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6 14  1  1  0  0  0
  5 15  1  1  0  0  0
  1  2  1  0  0  0  0
  5 16  1  6  0  0  0
  1  6  1  0  0  0  0
 16 17  1  0  0  0  0
  2  3  1  0  0  0  0
 17 18  2  0  0  0  0
  7 10  1  0  0  0  0
 17 19  1  0  0  0  0
  8  9  1  0  0  0  0
 14 20  1  0  0  0  0
  9  2  1  0  0  0  0
 20 21  1  0  0  0  0
  1 10  1  0  0  0  0
 21 22  1  0  0  0  0
  3  4  1  0  0  0  0
 21 23  2  0  0  0  0
  9 11  1  1  0  0  0
  4  5  1  0  0  0  0
  9 12  1  6  0  0  0
  5  6  1  0  0  0  0
  1 13  1  1  0  0  0
  7  8  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2003-M303-s001

>  <DOI>
10.3390/M303

$$$$

File : molbank-2003-M303-s001-mod.mol

 23 24  0  0  0  0  0  0  0  0999 V2000
    0.1485    1.6561    0.0233 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1533    0.1344    0.0542 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.8852   -0.3544    1.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3597    0.0349    1.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5117    1.5476    1.0275 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5992    2.1538   -0.0294 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9716    1.5512   -1.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9103    0.0282   -1.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1937   -0.5318   -0.1336 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5562    2.1239   -1.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0944   -0.4336    1.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9588   -2.0355   -0.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5663    2.2860    1.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6063    3.6809    0.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3390    2.2154    2.3903 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8962    1.8055    0.6000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8752    1.3445    1.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0317    1.5258    1.0951 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6291    0.8114    2.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0326    4.2063   -0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0395    5.7045    0.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3313    6.4702   -0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0099    6.2915    0.3552 O   0  0  0  0  0  0  0  0  0  0  0  0
  6 14  1  0  0  0  0
  5 15  1  0  0  0  0
  1  2  1  0  0  0  0
  5 16  1  0  0  0  0
  1  6  1  0  0  0  0
 16 17  1  0  0  0  0
  2  3  1  0  0  0  0
 17 18  2  0  0  0  0
  7 10  1  0  0  0  0
 17 19  1  0  0  0  0
  8  9  1  0  0  0  0
 14 20  1  0  0  0  0
  9  2  1  0  0  0  0
 20 21  1  0  0  0  0
  1 10  1  0  0  0  0
 21 22  1  0  0  0  0
  3  4  1  0  0  0  0
 21 23  2  0  0  0  0
  9 11  1  0  0  0  0
  4  5  1  0  0  0  0
  9 12  1  0  0  0  0
  5  6  1  0  0  0  0
  1 13  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2003-M303-s001-mod

>  <DOI>
10.3390/M303

$$$$

File : molbank-2002-M297-s001.mol

 36 37  0  0  0  0  0  0  0  0999 V2000
    5.1063   -6.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1013   -7.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6559   -7.5562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2161   -7.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2180   -6.5909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6628   -6.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7782   -6.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3366   -6.5939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3349   -7.2398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5396   -7.5499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9827   -7.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5490   -6.2602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5530   -5.6144    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.9957   -5.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1143   -5.2950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7738   -7.5635    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    7.8967   -6.2725    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4552   -6.5969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8985   -5.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4586   -5.3052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3400   -5.3022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0625   -6.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7375   -7.4500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6208   -7.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6167   -7.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0153   -6.2755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4542   -4.6583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5736   -6.6011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1334   -6.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1355   -5.6337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5731   -5.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0156   -5.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6952   -5.3115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2541   -5.6352    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.8138   -5.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2532   -6.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  0  0  0  0
  8  9  2  0  0  0  0
 17 19  1  0  0  0  0
  2  3  1  0  0  0  0
 19 20  1  0  0  0  0
  5  6  2  0  0  0  0
 19 21  2  0  0  0  0
  2 10  1  0  0  0  0
 17 22  1  0  0  0  0
  6  1  1  0  0  0  0
 22 23  2  0  0  0  0
 10 11  1  0  0  0  0
 22 24  1  0  0  0  0
  1  2  2  0  0  0  0
 24 25  1  0  0  0  0
  1 12  1  0  0  0  0
 18 26  1  0  0  0  0
  5  7  1  0  0  0  0
 20 27  1  0  0  0  0
 12 13  1  0  0  0  0
 26 28  2  0  0  0  0
  3  4  2  0  0  0  0
 28 29  1  0  0  0  0
 13 14  1  0  0  0  0
 29 30  2  0  0  0  0
  7  8  1  0  0  0  0
 30 31  1  0  0  0  0
 13 15  1  0  0  0  0
 31 32  2  0  0  0  0
 32 26  1  0  0  0  0
  4 16  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
  8 17  1  0  0  0  0
 34 35  1  0  0  0  0
  4  5  1  0  0  0  0
 34 36  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2002-M297-s001

>  <DOI>
10.3390/M297

$$$$

File : molbank-2002-M297-s001-mod.mol

 36 37  0  0  0  0  0  0  0  0999 V2000
   -2.3231    5.9554    4.5967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0556    6.4833    4.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0243    5.6333    4.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1589    4.2632    4.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4191    3.7389    4.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5002    4.5820    4.6447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6137    2.2454    4.5199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6772    1.6975    3.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5750    2.4428    2.1728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8774    7.8306    4.3220 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4510    8.3012    4.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3850    6.7860    4.7762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6727    6.1772    4.8908 C   0  0  3  0  0  0  0  0  0  0  0  0
   -4.9054    5.7451    6.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7504    7.1820    4.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3160    3.1047    4.0014 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.8683    0.2194    2.8939 C   0  0  3  0  0  0  0  0  0  0  0  0
   -1.8976   -0.0696    1.3917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7293   -0.5360    3.5287 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5320   -0.3081    3.1300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9514   -1.3468    4.3965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1696   -0.2185    3.5151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1719   -1.0579    4.3842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3262    0.3240    3.1030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5405   -0.1456    3.7457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0886   -1.5476    1.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5787   -1.0719    3.7853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3642   -2.0699    1.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5420   -3.4244    0.8542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4394   -4.2608    0.7577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1606   -3.7343    0.8674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9880   -2.3782    1.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6117   -5.5937    0.5566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9492   -6.0504    0.3455 C   0  0  3  0  0  0  0  0  0  0  0  0
   -3.9219   -7.3641   -0.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6301   -6.2770    1.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  0  0  0  0
  8  9  2  0  0  0  0
 17 19  1  0  0  0  0
  2  3  1  0  0  0  0
 19 20  1  0  0  0  0
  5  6  2  0  0  0  0
 19 21  2  0  0  0  0
  2 10  1  0  0  0  0
 17 22  1  0  0  0  0
  6  1  1  0  0  0  0
 22 23  2  0  0  0  0
 10 11  1  0  0  0  0
 22 24  1  0  0  0  0
  1  2  2  0  0  0  0
 24 25  1  0  0  0  0
  1 12  1  0  0  0  0
 18 26  1  0  0  0  0
  5  7  1  0  0  0  0
 20 27  1  0  0  0  0
 12 13  1  0  0  0  0
 26 28  2  0  0  0  0
  3  4  2  0  0  0  0
 28 29  1  0  0  0  0
 13 14  1  0  0  0  0
 29 30  2  0  0  0  0
  7  8  1  0  0  0  0
 30 31  1  0  0  0  0
 13 15  1  0  0  0  0
 31 32  2  0  0  0  0
 32 26  1  0  0  0  0
  4 16  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
  8 17  1  0  0  0  0
 34 35  1  0  0  0  0
  4  5  1  0  0  0  0
 34 36  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2002-M297-s001-mod

>  <DOI>
10.3390/M297

$$$$

File : molbank-2002-M296-s001.mol

 19 19  0  0  0  0  0  0  0  0999 V2000
    5.1063   -6.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1013   -7.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6559   -7.5562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2161   -7.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2180   -6.5909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6628   -6.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7782   -6.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3366   -6.5939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8968   -6.2725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3349   -7.2398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5396   -7.5499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9827   -7.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5490   -6.2602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5530   -5.6144    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.9957   -5.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1143   -5.2950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7738   -7.5635    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    8.4552   -6.5969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0154   -6.2755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0
  8 10  2  0  0  0  0
  2  3  1  0  0  0  0
  5  6  2  0  0  0  0
  2 11  1  0  0  0  0
  6  1  1  0  0  0  0
 11 12  1  0  0  0  0
  1  2  2  0  0  0  0
  1 13  1  0  0  0  0
  5  7  1  0  0  0  0
 13 14  1  0  0  0  0
  3  4  2  0  0  0  0
 14 15  1  0  0  0  0
  7  8  1  0  0  0  0
 14 16  1  0  0  0  0
  4 17  1  0  0  0  0
  9 18  1  0  0  0  0
  8  9  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2002-M296-s001

>  <DOI>
10.3390/M296

$$$$

File : molbank-2002-M296-s001-mod.mol

 19 19  0  0  0  0  0  0  0  0999 V2000
   -0.0168    1.3813    0.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1730    2.0712    0.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3786    1.3883    0.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3975    0.0237   -0.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2144   -0.6619   -0.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0087    0.0142   -0.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2401   -2.1488   -0.4709 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6067   -2.4157   -1.9081 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6910   -3.6783   -2.3558 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8248   -1.4932   -2.6573 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1526    3.4130    0.4431 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4119    4.0553    0.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2029    2.0466    0.0302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3906    1.2582   -0.0679 C   0  0  3  0  0  0  0  0  0  0  0  0
   -3.5577    2.0124    0.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7040    0.9892   -1.5412 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0436   -0.9069   -0.0362 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.0489   -3.8603   -3.7512 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951   -5.3550   -4.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0
  8 10  2  0  0  0  0
  2  3  1  0  0  0  0
  5  6  2  0  0  0  0
  2 11  1  0  0  0  0
  6  1  1  0  0  0  0
 11 12  1  0  0  0  0
  1  2  2  0  0  0  0
  1 13  1  0  0  0  0
  5  7  1  0  0  0  0
 13 14  1  0  0  0  0
  3  4  2  0  0  0  0
 14 15  1  0  0  0  0
  7  8  1  0  0  0  0
 14 16  1  0  0  0  0
  4 17  1  0  0  0  0
  9 18  1  0  0  0  0
  8  9  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2002-M296-s001-mod

>  <DOI>
10.3390/M296

$$$$

File : molbank-2002-M295-s001.mol

 17 17  0  0  0  0  0  0  0  0999 V2000
    4.8646   -6.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8596   -7.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4142   -7.5562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744   -7.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9763   -6.5909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4211   -6.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5365   -6.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0949   -6.5939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6551   -6.2725    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.0932   -7.2398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2979   -7.5499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7410   -7.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3073   -6.2602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3113   -5.6144    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7540   -5.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8726   -5.2950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5321   -7.5635    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  8  9  1  0  0  0  0
  4  5  1  0  0  0  0
  8 10  2  0  0  0  0
  2  3  1  0  0  0  0
  5  6  2  0  0  0  0
  2 11  1  0  0  0  0
  6  1  1  0  0  0  0
 11 12  1  0  0  0  0
  1  2  2  0  0  0  0
  1 13  1  0  0  0  0
  5  7  1  0  0  0  0
 13 14  1  0  0  0  0
  3  4  2  0  0  0  0
 14 15  1  0  0  0  0
  7  8  1  0  0  0  0
 14 16  1  0  0  0  0
  4 17  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2002-M295-s001

>  <DOI>
10.3390/M295

$$$$

File : molbank-2002-M295-s001-mod.mol

 17 17  0  0  0  0  0  0  0  0999 V2000
   -0.0334    1.3798    0.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1730    2.0732    0.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3615    1.3906    0.4254 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3469    0.0228    0.6302 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1473   -0.6661    0.6327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0415    0.0096    0.4297 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1365   -2.1563    0.8567 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4953   -2.8599   -0.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5640   -4.5938   -0.4763 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7352   -2.2174   -1.4209 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1856    3.4180    0.0200 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4604    4.0637    0.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2029    2.0466    0.0302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3906    1.2582   -0.0679 C   0  0  3  0  0  0  0  0  0  0  0  0
   -2.9251    0.9643    1.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4472    2.0248   -0.8659 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9698   -0.9072    0.9085 Br  0  0  0  0  0  0  0  0  0  0  0  0
  8  9  1  0  0  0  0
  4  5  1  0  0  0  0
  8 10  2  0  0  0  0
  2  3  1  0  0  0  0
  5  6  2  0  0  0  0
  2 11  1  0  0  0  0
  6  1  1  0  0  0  0
 11 12  1  0  0  0  0
  1  2  2  0  0  0  0
  1 13  1  0  0  0  0
  5  7  1  0  0  0  0
 13 14  1  0  0  0  0
  3  4  2  0  0  0  0
 14 15  1  0  0  0  0
  7  8  1  0  0  0  0
 14 16  1  0  0  0  0
  4 17  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2002-M295-s001-mod

>  <DOI>
10.3390/M295

$$$$

File : molbank-2002-M294-s001.mol

 18 18  0  0  0  0  0  0  0  0999 V2000
    0.0896    0.2801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0846   -0.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6392   -0.6895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1994   -0.3711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2013    0.2758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6461    0.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7615    0.5972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3199    0.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8801    0.5942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3182   -0.3731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4385    0.2698    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4771   -0.6832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0340   -0.3562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4677    0.6065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4637    1.2523    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -1.0210    1.5787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0976    1.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7571   -0.6968    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  8  9  1  0  0  0  0
  4  5  1  0  0  0  0
  8 10  2  0  0  0  0
  2  3  1  0  0  0  0
  9 11  1  0  0  0  0
  5  6  2  0  0  0  0
  2 12  1  0  0  0  0
  6  1  1  0  0  0  0
 12 13  1  0  0  0  0
  1  2  2  0  0  0  0
  1 14  1  0  0  0  0
  5  7  1  0  0  0  0
 14 15  1  0  0  0  0
  3  4  2  0  0  0  0
 15 16  1  0  0  0  0
  7  8  1  0  0  0  0
 15 17  1  0  0  0  0
  4 18  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2002-M294-s001

>  <DOI>
10.3390/M294

$$$$

File : molbank-2002-M294-s001-mod.mol

 18 18  0  0  0  0  0  0  0  0999 V2000
   -0.0168    1.3813    0.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1730    2.0712    0.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3786    1.3883    0.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3975    0.0237   -0.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2144   -0.6619   -0.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0087    0.0142   -0.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2401   -2.1488   -0.4709 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6067   -2.4157   -1.9081 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6910   -3.6783   -2.3558 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8248   -1.4932   -2.6573 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9293   -3.7995   -3.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1526    3.4130    0.4431 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4119    4.0553    0.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2029    2.0466    0.0302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3906    1.2582   -0.0679 C   0  0  3  0  0  0  0  0  0  0  0  0
   -3.5577    2.0124    0.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7040    0.9892   -1.5412 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0436   -0.9069   -0.0362 Br  0  0  0  0  0  0  0  0  0  0  0  0
  8  9  1  0  0  0  0
  4  5  1  0  0  0  0
  8 10  2  0  0  0  0
  2  3  1  0  0  0  0
  9 11  1  0  0  0  0
  5  6  2  0  0  0  0
  2 12  1  0  0  0  0
  6  1  1  0  0  0  0
 12 13  1  0  0  0  0
  1  2  2  0  0  0  0
  1 14  1  0  0  0  0
  5  7  1  0  0  0  0
 14 15  1  0  0  0  0
  3  4  2  0  0  0  0
 15 16  1  0  0  0  0
  7  8  1  0  0  0  0
 15 17  1  0  0  0  0
  4 18  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2002-M294-s001-mod

>  <DOI>
10.3390/M294

$$$$

File : molbank-2002-M293-s001.mol

 12 12  0  0  0  0  0  0  0  0999 V2000
   -0.0354   -1.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0404   -2.6435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5142   -2.9687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0744   -2.6503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0763   -2.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5211   -1.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5234   -1.0353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0838   -0.7143    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5099   -3.6145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6021   -2.9623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0515   -3.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6365   -1.6820    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  1  2  2  0  0  0  0
  6  7  1  0  0  0  0
  3  4  2  0  0  0  0
  7  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  2 10  1  0  0  0  0
  2  3  1  0  0  0  0
  9 11  1  0  0  0  0
  5  6  2  0  0  0  0
  5 12  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2002-M293-s001

>  <DOI>
10.3390/m293

$$$$

File : molbank-2002-M293-s001-mod.mol

 12 12  0  0  0  0  0  0  0  0999 V2000
   -0.0167    1.3786    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1733    2.0876    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3866    1.4057   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3992    0.0206   -0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2073   -0.6820   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2935   -0.7737    0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8272   -1.0715   -1.6855 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5572    2.0978   -0.0211 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1561    3.4476    0.0091 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    1.3320   -0.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2263   -2.5729   -0.0235 Br  0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  1  2  2  0  0  0  0
  6  7  1  0  0  0  0
  3  4  2  0  0  0  0
  7  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  2 10  1  0  0  0  0
  2  3  1  0  0  0  0
  9 11  1  0  0  0  0
  5  6  2  0  0  0  0
  5 12  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2002-M293-s001-mod

>  <DOI>
10.3390/m293

$$$$

File : molbank-2002-M292-s001.mol

 12 12  0  0  0  0  0  0  0  0999 V2000
   -0.0354   -1.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0404   -2.6435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5142   -2.9687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0744   -2.6503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0763   -2.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5211   -1.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5234   -1.0353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0838   -0.7143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5099   -3.6145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6021   -2.9623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0515   -3.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6365   -1.6820    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  1  2  2  0  0  0  0
  6  7  1  0  0  0  0
  3  4  2  0  0  0  0
  7  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  2 10  1  0  0  0  0
  2  3  1  0  0  0  0
  9 11  1  0  0  0  0
  5  6  2  0  0  0  0
  5 12  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2002-M292-s001

>  <DOI>
10.3390/M292

$$$$

File : molbank-2002-M292-s001-mod.mol

 12 12  0  0  0  0  0  0  0  0999 V2000
   -0.0167    1.3786    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1733    2.0876    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3866    1.4057   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3992    0.0206   -0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2073   -0.6820   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2935   -0.7737    0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3910    0.1413    0.0266 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5572    2.0978   -0.0211 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1561    3.4476    0.0091 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    1.3320   -0.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2263   -2.5729   -0.0235 Br  0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  1  2  2  0  0  0  0
  6  7  1  0  0  0  0
  3  4  2  0  0  0  0
  7  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  2 10  1  0  0  0  0
  2  3  1  0  0  0  0
  9 11  1  0  0  0  0
  5  6  2  0  0  0  0
  5 12  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2002-M292-s001-mod

>  <DOI>
10.3390/M292

$$$$

File : molbank-2002-M291-s001.mol

 17 17  0  0  0  0  0  0  0  0999 V2000
    0.8684   -0.4632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4259   -0.1397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4238    0.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8646    0.8239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3065    0.4964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3114   -0.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9820    0.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5424    0.5072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1006    0.8319    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2458   -0.4722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8072   -0.1530    0.0000 Si  0  0  3  0  0  0  0  0  0  0  0  0
   -1.3644   -0.4795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9792   -0.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8125    0.4958    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.2559    0.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2869    0.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4415    0.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  1  0  0  0  0
  4  5  1  0  0  0  0
  6 10  1  0  0  0  0
  2  3  1  0  0  0  0
 10 11  1  0  0  0  0
  5  6  2  0  0  0  0
 11 12  1  0  0  0  0
  6  1  1  0  0  0  0
 11 13  1  0  0  0  0
  1  2  2  0  0  0  0
 11 14  1  0  0  0  0
  3  7  1  0  0  0  0
 14 15  1  0  0  0  0
  3  4  2  0  0  0  0
 14 16  1  0  0  0  0
  7  8  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2002-M291-s001

>  <DOI>
10.3390/M291

$$$$

File : molbank-2002-M291-s001-mod.mol

 17 17  0  0  0  0  0  0  0  0999 V2000
   -0.0167    1.3831    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1708    2.0889    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3774    1.4139   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3988    0.0314   -0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2141   -0.6789   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6714    2.1864   -0.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1233    2.4405    1.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8114    3.4482    1.4064 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1648   -0.7006    0.0090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7205   -1.0492    1.5023 Si  0  0  3  0  0  0  0  0  0  0  0  0
   -0.4602   -2.0788    2.4092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0194    0.5334    2.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3165   -2.0003    1.3647 C   0  0  3  0  0  0  0  0  0  0  0  0
   -3.0710   -3.3000    0.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8377   -2.3272    2.7655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3515   -1.1547    0.6199 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  1  0  0  0  0
  4  5  1  0  0  0  0
  6 10  1  0  0  0  0
  2  3  1  0  0  0  0
 10 11  1  0  0  0  0
  5  6  2  0  0  0  0
 11 12  1  0  0  0  0
  6  1  1  0  0  0  0
 11 13  1  0  0  0  0
  1  2  2  0  0  0  0
 11 14  1  0  0  0  0
  3  7  1  0  0  0  0
 14 15  1  0  0  0  0
  3  4  2  0  0  0  0
 14 16  1  0  0  0  0
  7  8  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2002-M291-s001-mod

>  <DOI>
10.3390/M291

$$$$

File : molbank-2003-M350-s001.mol

 22 23  0  0  0  0  0  0  0  0999 V2000
   -1.5979   -0.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6029   -0.9602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0483   -1.2853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4881   -0.9670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4862   -0.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0414    0.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0696   -1.2926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0664   -1.9384    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6305   -0.9724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1862   -1.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7467   -0.9810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7502   -0.3345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1886   -0.0089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6304   -0.3304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0526   -1.9312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1813   -1.9464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4945   -2.2586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5000   -2.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0565   -3.2319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0621   -3.2223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0510   -3.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6075   -4.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0  0  0  0
  5  6  2  0  0  0  0
 11 12  2  0  0  0  0
  6  1  1  0  0  0  0
 12 13  1  0  0  0  0
  1  2  2  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  4  7  1  0  0  0  0
  3 15  1  0  0  0  0
  3  4  2  0  0  0  0
 10 16  1  0  0  0  0
  7  8  2  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
  7  9  1  0  0  0  0
 18 19  1  0  0  0  0
  4  5  1  0  0  0  0
 18 20  2  0  0  0  0
  9 10  2  0  0  0  0
 19 21  1  0  0  0  0
  2  3  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2003-M350-s001

>  <DOI>
10.3390/M350

$$$$

File : molbank-2003-M350-s001-mod.mol

 22 23  0  0  0  0  0  0  0  0999 V2000
    0.2242    1.8579    0.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4639    0.9811    1.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5713    0.1490    1.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4453    0.2003   -0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1931    1.0893   -1.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0864    1.9114   -1.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6311   -0.6838   -0.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8313   -0.1702   -0.0070 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4576   -2.1496   -0.1659 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5753   -2.9832   -0.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4029   -4.3549   -0.3805 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1319   -4.8967   -0.3527 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0242   -4.0754   -0.2322 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1797   -2.7079   -0.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8081   -0.7128    2.1004 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8240   -2.4496   -0.3155 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9964    1.2029    0.2170 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2266    1.7511    0.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2973    0.9787   -0.1018 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3698    2.9422    0.3595 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5911    1.6366   -0.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6776    0.6063   -0.4565 C   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0  0  0  0
  5  6  2  0  0  0  0
 11 12  2  0  0  0  0
  6  1  1  0  0  0  0
 12 13  1  0  0  0  0
  1  2  2  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  4  7  1  0  0  0  0
  3 15  1  0  0  0  0
  3  4  2  0  0  0  0
 10 16  1  0  0  0  0
  7  8  2  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
  7  9  1  0  0  0  0
 18 19  1  0  0  0  0
  4  5  1  0  0  0  0
 18 20  2  0  0  0  0
  9 10  2  0  0  0  0
 19 21  1  0  0  0  0
  2  3  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2003-M350-s001-mod

>  <DOI>
10.3390/M350

$$$$

File : molbank-2002-M290-s001.mol

 18 19  0  0  0  0  0  0  0  0999 V2000
   -1.3764   -0.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3776   -0.9315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8169   -1.2527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2547   -0.9310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2575   -0.2797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8187    0.0378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212    0.6836    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.2996    0.0469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8611   -0.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4182    0.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8653   -0.9181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9760   -0.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5328    0.0593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5289    0.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9635    1.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4090    0.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0856    1.0332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6474    0.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  1  0  0  0  0
  4  5  1  0  0  0  0
  9 10  1  0  0  0  0
  2  3  1  0  0  0  0
  9 11  2  0  0  0  0
  5  6  2  0  0  0  0
 10 12  2  0  0  0  0
  6  1  1  0  0  0  0
 12 13  1  0  0  0  0
  1  2  2  0  0  0  0
 13 14  2  0  0  0  0
  6  7  1  0  0  0  0
 14 15  1  0  0  0  0
  3  4  2  0  0  0  0
 15 16  2  0  0  0  0
 16 10  1  0  0  0  0
  5  8  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2002-M290-s001

>  <DOI>
10.3390/M290

$$$$

File : molbank-2002-M290-s001-mod.mol

 18 19  0  0  0  0  0  0  0  0999 V2000
   -0.0167    1.3793    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1707    2.0862    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3773    1.4113   -0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3965    0.0293   -0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2093   -0.6788   -0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6224   -0.9720    0.0130 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.2304   -2.1856   -0.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0046   -2.6998    1.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9809   -4.1457    1.6314 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8425   -1.9194    2.2899 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7713   -4.6261    2.9300 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -5.9771    3.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9362   -6.8698    2.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1452   -6.3979    0.8219 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1620   -5.0489    0.5766 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9143   -8.2055    2.3497 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1122   -9.0664    1.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  1  0  0  0  0
  4  5  1  0  0  0  0
  9 10  1  0  0  0  0
  2  3  1  0  0  0  0
  9 11  2  0  0  0  0
  5  6  2  0  0  0  0
 10 12  2  0  0  0  0
  6  1  1  0  0  0  0
 12 13  1  0  0  0  0
  1  2  2  0  0  0  0
 13 14  2  0  0  0  0
  6  7  1  0  0  0  0
 14 15  1  0  0  0  0
  3  4  2  0  0  0  0
 15 16  2  0  0  0  0
 16 10  1  0  0  0  0
  5  8  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2002-M290-s001-mod

>  <DOI>
10.3390/M290

$$$$

File : molbank-2003-M349-s001.mol

 26 28  0  0  0  0  0  0  0  0999 V2000
   -0.4729   -2.6574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4779   -3.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0767   -3.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6369   -3.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6388   -2.6617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0836   -2.3395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1990   -2.3403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1946   -3.6343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2007   -1.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7609   -1.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7574   -2.6647    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3176   -2.3433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8760   -2.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8743   -3.3136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7626   -0.7272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3257   -0.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7720    0.5644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2104    0.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3290    0.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2058   -0.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4362   -2.3463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9960   -2.6762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5595   -1.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0012   -1.3853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5545   -2.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4379   -1.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
 12 13  1  0  0  0  0
 13 21  1  0  0  0  0
  1  2  2  0  0  0  0
 13 14  2  0  0  0  0
  5  7  1  0  0  0  0
 15 16  2  0  0  0  0
  3  4  2  0  0  0  0
 17 18  1  0  0  0  0
  4  8  1  0  0  0  0
  7  9  1  0  0  0  0
  4  5  1  0  0  0  0
 15 20  1  0  0  0  0
 16 19  1  0  0  0  0
 19 17  2  0  0  0  0
 18 20  2  0  0  0  0
  9 10  2  0  0  0  0
 21 22  2  0  0  0  0
 10 15  1  0  0  0  0
 23 24  1  0  0  0  0
  2  3  1  0  0  0  0
  7 11  2  0  0  0  0
  5  6  2  0  0  0  0
 11 12  1  0  0  0  0
 21 26  1  0  0  0  0
 22 25  1  0  0  0  0
 25 23  2  0  0  0  0
 24 26  2  0  0  0  0
G   15 10
Ph
G   21 13
Ph
M  STY  2   1 SUP   2 SUP
M  SLB  2   1   1   2   2
M  SAL   1  6  15  16  17  18  19  20
M  SBL   1  1  19
M  SMT   1 Ph
M  SBV   1  19   -0.0100   -0.6500
M  SAL   2  6  21  22  23  24  25  26
M  SBL   2  1   3
M  SMT   2 Ph
M  SBV   2   3   -0.5600   -0.3200
M  END
>  <MOL_ID>
molbank-2003-M349-s001

>  <DOI>
10.3390/M349

$$$$

File : molbank-2003-M349-s001-mod.mol

 26 28  0  0  0  0  0  0  0  0999 V2000
    0.7549    1.3540    0.8057 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0492    1.7222    1.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0660    0.7859    1.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7933   -0.5290    0.7710 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4852   -0.9049    0.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4680    0.0479    0.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1833   -2.3083    0.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7917   -1.4498    0.7535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1903   -2.6988   -0.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4081   -3.6812   -1.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1424   -3.2017    0.0621 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8351   -4.5556   -0.1263 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8261   -5.4600   -0.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9870   -5.1010   -0.2062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7829   -4.1253   -1.4417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0130   -5.1453   -2.3696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3678   -4.9684   -1.9708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1479   -3.9581   -1.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3027   -5.5596   -2.6277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8639   -3.5329   -0.7821 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5020   -6.8880   -0.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5261   -7.8276   -0.5859 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8946   -9.5642   -0.8248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8748   -8.6391   -0.6881 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2165   -9.1591   -0.7707 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1703   -7.3044   -0.5028 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
 12 13  1  0  0  0  0
 13 21  1  0  0  0  0
  1  2  2  0  0  0  0
 13 14  2  0  0  0  0
  5  7  1  0  0  0  0
 15 16  2  0  0  0  0
  3  4  2  0  0  0  0
 17 18  1  0  0  0  0
  4  8  1  0  0  0  0
  7  9  1  0  0  0  0
  4  5  1  0  0  0  0
 15 20  1  0  0  0  0
 16 19  1  0  0  0  0
 19 17  2  0  0  0  0
 18 20  2  0  0  0  0
  9 10  2  0  0  0  0
 21 22  2  0  0  0  0
 10 15  1  0  0  0  0
 23 24  1  0  0  0  0
  2  3  1  0  0  0  0
  7 11  2  0  0  0  0
  5  6  2  0  0  0  0
 11 12  1  0  0  0  0
 21 26  1  0  0  0  0
 22 25  1  0  0  0  0
 25 23  2  0  0  0  0
 24 26  2  0  0  0  0
G   15 10
Ph
G   21 13
Ph
M  STY  2   1 SUP   2 SUP
M  SLB  2   1   1   2   2
M  SAL   1  6  15  16  17  18  19  20
M  SBL   1  1  19
M  SMT   1 Ph
M  SBV   1  19   -0.0100   -0.6500
M  SAL   2  6  21  22  23  24  25  26
M  SBL   2  1   3
M  SMT   2 Ph
M  SBV   2   3   -0.5600   -0.3200
M  END
>  <MOL_ID>
molbank-2003-M349-s001-mod

>  <DOI>
10.3390/M349

$$$$

File : molbank-2002-M289-s001.mol

 20 20  0  0  0  0  0  0  0  0999 V2000
    1.4604   -2.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4554   -3.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0101   -3.6562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5702   -3.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5721   -2.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0170   -2.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9032   -2.3602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9072   -1.7144    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.3499   -1.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4685   -1.3949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0258   -1.7213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2114   -1.7074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3539   -0.7422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4725   -0.7491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1279   -3.6635    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.1267   -4.3075    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.6908   -3.3415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8938   -3.6498    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.3347   -3.3262    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.8870   -4.2989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8 10  1  0  0  0  0
  2  3  1  0  0  0  0
 10 11  1  0  0  0  0
  5  6  2  0  0  0  0
  9 12  1  0  0  0  0
  6  1  1  0  0  0  0
  9 13  2  0  0  0  0
  1  2  2  0  0  0  0
 10 14  2  0  0  0  0
  4 15  1  0  0  0  0
  2 18  1  0  0  0  0
  1  7  1  0  0  0  0
  3  4  2  0  0  0  0
  7  8  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
  8  9  1  0  0  0  0
  4  5  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
G   15  4
NO2
G   18  2
NO2
M  CHG  4  15   1  16  -1  18   1  19  -1
M  STY  2   1 SUP   2 SUP
M  SLB  2   1   1   2   2
M  SAL   1  3  15  16  17
M  SBL   1  1  10
M  SMT   1 NO2
M  SBV   1  10   -0.5600    0.3300
M  SAL   2  3  18  19  20
M  SBL   2  1  11
M  SMT   2 NO2
M  SBV   2  11    0.5600    0.3200
M  END
>  <MOL_ID>
molbank-2002-M289-s001

>  <DOI>
10.3390/M289

$$$$

File : molbank-2002-M289-s001-mod.mol

 20 20  0  0  0  0  0  0  0  0999 V2000
   -0.0370    1.3409   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1273    2.0837   -0.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3543    1.4465   -0.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4166    0.0668   -0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2520   -0.6762    0.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0254   -0.0393    0.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3742    2.0357    0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7170    2.5038   -1.4066 C   0  0  3  0  0  0  0  0  0  0  0  0
   -1.8976    1.3052   -2.3021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9933    3.3045   -1.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2671    4.3277   -2.4477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7001    0.6678   -2.9584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0019    0.8556   -2.4937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7966    3.1263   -0.4918 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7302   -0.6154   -0.0139 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.7562    0.0391   -0.0642 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.7852   -1.8313    0.0325 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0605    3.5613   -0.1141 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.0788    4.2115   -0.2680 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.0128    4.1269   -0.0066 O   0  0  0  0  0  0  0  0  0  0  0  0
  8 10  1  0  0  0  0
  2  3  1  0  0  0  0
 10 11  1  0  0  0  0
  5  6  2  0  0  0  0
  9 12  1  0  0  0  0
  6  1  1  0  0  0  0
  9 13  2  0  0  0  0
  1  2  2  0  0  0  0
 10 14  2  0  0  0  0
  4 15  1  0  0  0  0
  2 18  1  0  0  0  0
  1  7  1  0  0  0  0
  3  4  2  0  0  0  0
  7  8  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
  8  9  1  0  0  0  0
  4  5  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
G   15  4
NO2
G   18  2
NO2
M  CHG  4  15   1  16  -1  18   1  19  -1
M  STY  2   1 SUP   2 SUP
M  SLB  2   1   1   2   2
M  SAL   1  3  15  16  17
M  SBL   1  1  10
M  SMT   1 NO2
M  SBV   1  10   -0.5600    0.3300
M  SAL   2  3  18  19  20
M  SBL   2  1  11
M  SMT   2 NO2
M  SBV   2  11    0.5600    0.3200
M  END
>  <MOL_ID>
molbank-2002-M289-s001-mod

>  <DOI>
10.3390/M289

$$$$

File : molbank-2002-M288-s001.mol

 13 13  0  0  0  0  0  0  0  0999 V2000
   -0.5979   -2.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6029   -2.7060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0483   -3.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5119   -2.7128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5138   -2.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0414   -1.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0391   -1.0978    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    0.5213   -0.7768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5973   -0.7730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0740   -1.7445    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0526   -3.6770    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   -0.6140   -3.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5045   -4.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  6  7  1  0  0  0  0
  3  4  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  0  0  0  0
  2  3  1  0  0  0  0
  3 11  1  0  0  0  0
  5  6  2  0  0  0  0
 11 12  1  0  0  0  0
  6  1  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2002-M288-s001

>  <DOI>
10.3390/M288

$$$$

File : molbank-2002-M288-s001-mod.mol

 13 13  0  0  0  0  0  0  0  0999 V2000
   -0.0167    1.3767    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138   -0.6823   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4069    0.0277   -0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3884    1.4094   -0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1761    2.0875    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1569    3.4878    0.0093 N   0  0  3  0  0  0  0  0  0  0  0  0
    0.4524    4.0108   -1.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5597    3.9997    1.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0131    2.3770   -0.0230 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.2324   -2.0821   -0.0205 N   0  0  3  0  0  0  0  0  0  0  0  0
    2.5107   -2.7977   -0.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0265   -2.8314   -0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  6  7  1  0  0  0  0
  3  4  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  0  0  0  0
  2  3  1  0  0  0  0
  3 11  1  0  0  0  0
  5  6  2  0  0  0  0
 11 12  1  0  0  0  0
  6  1  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2002-M288-s001-mod

>  <DOI>
10.3390/M288

$$$$

File : molbank-2002-M287-s005.mol

 12 12  0  0  0  0  0  0  0  0999 V2000
    4.5375   -0.5833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0778   -0.5791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0766   -1.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6914   -1.6402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3078   -1.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3049   -0.5755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6896   -0.2247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9265   -1.6459    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9256   -0.2235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9358    0.4848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1538   -0.2341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7643   -0.5932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  5  8  1  0  0  0  0
  4  5  2  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5  6  1  0  0  0  0
  3  4  1  0  0  0  0
  6  7  2  0  0  0  0
  9  1  1  0  0  0  0
  1 11  1  0  0  0  0
  7  2  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2002-M287-s005

>  <DOI>
10.3390/M287

$$$$

File : molbank-2002-M287-s005-mod.mol

 12 12  0  0  0  0  0  0  0  0999 V2000
   -0.0162    1.3427    0.0094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5614   -0.7918    0.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5426   -2.1792    0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3921   -2.8288    0.0106 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2529   -2.1579    0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2691   -0.7612    0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4314   -0.1141    0.0251 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2591   -3.0106   -0.0160 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0619   -0.5969   -0.0113 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2684    2.0194    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0474    3.5334    0.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  5  8  1  0  0  0  0
  4  5  2  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5  6  1  0  0  0  0
  3  4  1  0  0  0  0
  6  7  2  0  0  0  0
  9  1  1  0  0  0  0
  1 11  1  0  0  0  0
  7  2  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2002-M287-s005-mod

>  <DOI>
10.3390/M287

$$$$

File : molbank-2002-M286-s001.mol

 27 32  0  0  0  0  0  0  0  0999 V2000
    2.3666    1.3839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3624    0.7381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9754    0.5345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3584    1.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9821    1.5795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3316    0.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0108   -0.3489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6194   -0.2164    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    0.6881    0.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1003    0.6870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9789   -0.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3040   -1.4605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9845   -2.0187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3401   -2.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0165   -1.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3378   -0.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9706    0.2128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2957   -0.3439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2507    0.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9314   -0.3385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2911    0.7738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9311    0.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0985   -0.6495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2480    0.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8054    0.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8040    1.7097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2468    1.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0  0  0  0
  2  3  1  0  0  0  0
 14 15  2  0  0  0  0
  3  4  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  2  0  0  0  0
  4  5  1  0  0  0  0
  7  8  1  0  0  0  0
 17 18  1  0  0  0  0
 18 11  1  0  0  0  0
 16  7  1  0  0  0  0
  6 17  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 19 20  1  0  0  0  0
 20 18  2  0  0  0  0
 10  6  1  0  0  0  0
 17 21  2  0  0  0  0
  5  1  1  0  0  0  0
 21 22  1  0  0  0  0
 22 19  2  0  0  0  0
  6  7  2  0  0  0  0
  8 23  1  0  0  0  0
 11 12  1  0  0  0  0
  9 24  1  0  0  0  0
  1  2  2  0  0  0  0
 24 25  2  0  0  0  0
 25  2  1  0  0  0  0
 12 13  2  0  0  0  0
  1 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 24  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2002-M286-s001

>  <DOI>
10.3390/M286

$$$$

File : molbank-2002-M286-s001-mod.mol

 27 32  0  0  0  0  0  0  0  0999 V2000
   -0.0164    1.3606    0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2991    1.8231   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1393    0.7469   -0.0141 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3354   -0.3732    0.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8266    7.4353    0.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4681    7.7295    0.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1931    6.5215    0.0366 N   0  0  3  0  0  0  0  0  0  0  0  0
    0.7600    5.5421    0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9505    6.0951    0.0195 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9477   10.1725    0.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5255   11.4345    0.0528 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7545   11.7304    0.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7283   10.7399    0.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3568    9.4219    0.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0129    9.1166    0.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8115    8.5245    0.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3866    9.8671    0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5745   10.6057    0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2837   10.8503    0.0184 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1838    8.2452   -0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    9.3072   -0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1541    6.3905    0.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4923    4.0887    0.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5535    3.1818    0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0703    2.2630    0.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8224    3.6193    0.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0  0  0  0
  2  3  1  0  0  0  0
 14 15  2  0  0  0  0
  3  4  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  2  0  0  0  0
  4  5  1  0  0  0  0
  7  8  1  0  0  0  0
 17 18  1  0  0  0  0
 18 11  1  0  0  0  0
 16  7  1  0  0  0  0
  6 17  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 19 20  1  0  0  0  0
 20 18  2  0  0  0  0
 10  6  1  0  0  0  0
 17 21  2  0  0  0  0
  5  1  1  0  0  0  0
 21 22  1  0  0  0  0
 22 19  2  0  0  0  0
  6  7  2  0  0  0  0
  8 23  1  0  0  0  0
 11 12  1  0  0  0  0
  9 24  1  0  0  0  0
  1  2  2  0  0  0  0
 24 25  2  0  0  0  0
 25  2  1  0  0  0  0
 12 13  2  0  0  0  0
  1 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 24  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2002-M286-s001-mod

>  <DOI>
10.3390/M286

$$$$

File : molbank-2002-M285-s001.mol

 30 34  0  0  0  0  0  0  0  0999 V2000
   -0.3316    0.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0108   -0.3489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6194   -0.2164    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    0.6881    0.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1003    0.6870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9789   -0.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3040   -1.4605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9845   -2.0187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3401   -2.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0165   -1.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3378   -0.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9706    0.2128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2957   -0.3439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2507    0.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9314   -0.3385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2911    0.7738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9311    0.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2480    0.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8054    0.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3650    0.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3666    1.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8040    1.7097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2468    1.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0985   -0.6495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9235    0.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8031    2.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020   -0.2278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3597   -0.5537    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9219   -0.2309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4836    0.7365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
 14 15  1  0  0  0  0
 15 13  2  0  0  0  0
  7  8  2  0  0  0  0
 12 16  2  0  0  0  0
  3  4  1  0  0  0  0
 16 17  1  0  0  0  0
 17 14  2  0  0  0  0
  8  9  1  0  0  0  0
  4 18  1  0  0  0  0
  4  5  2  0  0  0  0
 18 19  2  0  0  0  0
  9 10  2  0  0  0  0
 19 20  1  0  0  0  0
  5  1  1  0  0  0  0
 20 21  2  0  0  0  0
 10 11  1  0  0  0  0
 21 22  1  0  0  0  0
 11  6  2  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
  1  2  2  0  0  0  0
  3 24  1  0  0  0  0
 20 25  1  0  0  0  0
 12 13  1  0  0  0  0
 22 26  1  0  0  0  0
 13  6  1  0  0  0  0
 19 27  1  0  0  0  0
 11  2  1  0  0  0  0
 27 28  1  0  0  0  0
  1 12  1  0  0  0  0
 25 29  2  0  0  0  0
  6  7  1  0  0  0  0
 25 30  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2002-M285-s001

>  <DOI>
10.3390/M285

$$$$

File : molbank-2002-M285-s001-mod.mol

 30 34  0  0  0  0  0  0  0  0999 V2000
   -0.0162    1.3418    0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3037    1.7778   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0888    0.6463   -0.0144 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.2444   -0.4283   -0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5691    4.1564    0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8559    5.4560    0.0245 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0975    5.8854    0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1703    5.0032   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9400    3.6534   -0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6101    3.2051    0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1105    2.3209    0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8296    3.7009    0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0832    4.2046    0.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8254    4.5839    0.0346 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4458    1.8984    0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4348    2.8614    0.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6638   -1.8449   -0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7017   -2.8619   -0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1139   -4.2033   -0.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4802   -4.5088   -0.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4168   -3.4969   -0.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0194   -2.1729   -0.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0583    0.6176   -0.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1173   -5.2810   -0.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8849   -3.8369   -0.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6173   -2.5534   -0.0054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0089   -2.4589   -0.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4767   -6.4395   -0.0365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9360   -5.0425   -0.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
 14 15  1  0  0  0  0
 15 13  2  0  0  0  0
  7  8  2  0  0  0  0
 12 16  2  0  0  0  0
  3  4  1  0  0  0  0
 16 17  1  0  0  0  0
 17 14  2  0  0  0  0
  8  9  1  0  0  0  0
  4 18  1  0  0  0  0
  4  5  2  0  0  0  0
 18 19  2  0  0  0  0
  9 10  2  0  0  0  0
 19 20  1  0  0  0  0
  5  1  1  0  0  0  0
 20 21  2  0  0  0  0
 10 11  1  0  0  0  0
 21 22  1  0  0  0  0
 11  6  2  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
  1  2  2  0  0  0  0
  3 24  1  0  0  0  0
 20 25  1  0  0  0  0
 12 13  1  0  0  0  0
 22 26  1  0  0  0  0
 13  6  1  0  0  0  0
 19 27  1  0  0  0  0
 11  2  1  0  0  0  0
 27 28  1  0  0  0  0
  1 12  1  0  0  0  0
 25 29  2  0  0  0  0
  6  7  1  0  0  0  0
 25 30  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2002-M285-s001-mod

>  <DOI>
10.3390/M285

$$$$

File : molbank-2003-M346-s001.mol

 31 34  0  0  0  0  0  0  0  0999 V2000
    9.4872   -0.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4854    1.3253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2008    0.9162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2016    0.0893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6343    0.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9178   -0.3179    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   10.9176   -1.1427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6333   -1.5562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3506   -1.1387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3472   -0.3152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9085    1.3317    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   11.6236    0.9245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3317    1.3401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3259    2.1628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6061    2.5680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9010    2.1501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7724    0.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7747    0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0615   -0.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0611   -1.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0589   -2.3666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4850   -2.3652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4842   -1.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7700   -2.7763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7685   -1.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0262    2.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7324    2.1712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4281    3.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7211    3.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4306    2.5798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0168    3.3850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  9 20  1  0  0  0  0
 13 14  1  0  0  0  0
 14 26  1  0  0  0  0
 14 15  2  0  0  0  0
 16 11  1  0  0  0  0
  3  2  2  0  0  0  0
  5  6  1  0  0  0  0
 17 18  2  0  0  0  0
 19 17  1  0  0  0  0
  2 18  1  0  0  0  0
  6  7  1  0  0  0  0
 20 21  2  0  0  0  0
 17  1  1  0  0  0  0
 22 23  1  0  0  0  0
  1  4  2  0  0  0  0
  8  9  2  0  0  0  0
  3  4  1  0  0  0  0
  9 10  1  0  0  0  0
 20 25  1  0  0  0  0
 21 24  1  0  0  0  0
 24 22  2  0  0  0  0
 23 25  2  0  0  0  0
 10  5  2  0  0  0  0
 26 27  2  0  0  0  0
  4  6  1  0  0  0  0
 28 29  1  0  0  0  0
  5 12  1  0  0  0  0
 11 12  1  0  0  0  0
 11  3  1  0  0  0  0
 12 13  2  0  0  0  0
 26 31  1  0  0  0  0
 27 30  1  0  0  0  0
 30 28  2  0  0  0  0
 29 31  2  0  0  0  0
G   20  9
Ph
G   26 14
Ph
M  STY  2   1 SUP   2 SUP
M  SLB  2   1   1   2   2
M  SAL   1  6  20  21  22  23  24  25
M  SBL   1  1   1
M  SMT   1 Ph
M  SBV   1   1   -0.7000    0.4100
M  SAL   2  6  26  27  28  29  30  31
M  SBL   2  1   3
M  SMT   2 Ph
M  SBV   2   3   -0.7000   -0.4100
M  END
>  <MOL_ID>
molbank-2003-M346-s001

>  <DOI>
10.3390/M346

$$$$

File : molbank-2003-M346-s001-mod.mol

 31 34  0  0  0  0  0  0  0  0999 V2000
   -0.0167    1.3773    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3996    0.0122   -0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3922    1.4007   -0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1766    2.0875    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3352    4.1558    0.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1469    3.4866   -0.0146 N   0  0  3  0  0  0  0  0  0  0  0  0
    0.3273    3.9705   -0.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1074    5.4196    1.1196 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1767    5.9666    1.3245 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3744    5.3581    0.8934 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6057    2.0974    0.0195 N   0  0  3  0  0  0  0  0  0  0  0  0
    3.5662    3.4621   -0.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5779    4.1201   -0.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7189    3.4110   -1.3043 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8018    2.2117   -1.1059 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4429    1.6441    0.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2067   -0.6846   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2943   -0.7725    0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2191    7.2691    2.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0360    7.8737    2.4534 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2985    9.7068    3.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4754    9.1098    2.9210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0825    9.0880    3.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4428    7.8956    2.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8149    4.1238   -1.9975 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9450    3.4252   -2.4253 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8661    5.4578   -3.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7457    6.1551   -2.8781 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9632    4.0957   -3.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7205    5.4966   -2.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
  9 20  1  0  0  0  0
 13 14  1  0  0  0  0
 14 26  1  0  0  0  0
 14 15  2  0  0  0  0
 16 11  1  0  0  0  0
  3  2  2  0  0  0  0
  5  6  1  0  0  0  0
 17 18  2  0  0  0  0
 19 17  1  0  0  0  0
  2 18  1  0  0  0  0
  6  7  1  0  0  0  0
 20 21  2  0  0  0  0
 17  1  1  0  0  0  0
 22 23  1  0  0  0  0
  1  4  2  0  0  0  0
  8  9  2  0  0  0  0
  3  4  1  0  0  0  0
  9 10  1  0  0  0  0
 20 25  1  0  0  0  0
 21 24  1  0  0  0  0
 24 22  2  0  0  0  0
 23 25  2  0  0  0  0
 10  5  2  0  0  0  0
 26 27  2  0  0  0  0
  4  6  1  0  0  0  0
 28 29  1  0  0  0  0
  5 12  1  0  0  0  0
 11 12  1  0  0  0  0
 11  3  1  0  0  0  0
 12 13  2  0  0  0  0
 26 31  1  0  0  0  0
 27 30  1  0  0  0  0
 30 28  2  0  0  0  0
 29 31  2  0  0  0  0
G   20  9
Ph
G   26 14
Ph
M  STY  2   1 SUP   2 SUP
M  SLB  2   1   1   2   2
M  SAL   1  6  20  21  22  23  24  25
M  SBL   1  1   1
M  SMT   1 Ph
M  SBV   1   1   -0.7000    0.4100
M  SAL   2  6  26  27  28  29  30  31
M  SBL   2  1   3
M  SMT   2 Ph
M  SBV   2   3   -0.7000   -0.4100
M  END
>  <MOL_ID>
molbank-2003-M346-s001-mod

>  <DOI>
10.3390/M346

$$$$

File : molbank-2002-M284-s001.mol

 42 50  0  0  0  0  0  0  0  0999 V2000
    3.9377    0.1961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6127   -0.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3316    0.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0108   -0.3489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6194   -0.2164    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    0.6881    0.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1003    0.6870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9789   -0.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3040   -1.4605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9845   -2.0187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3401   -2.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0165   -1.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3378   -0.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9706    0.2128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2957   -0.3439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2507    0.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9314   -0.3385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2911    0.7738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9311    0.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2480    0.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8054    0.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3650    0.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3666    1.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8040    1.7097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2468    1.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9235    0.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9871   -0.2254    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    3.5118    0.6782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0985   -0.6495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5054   -0.6556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5788    0.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8983   -0.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5388   -0.3628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8606    0.1924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5373    0.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8978    0.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5766   -0.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9352   -0.9176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6128   -1.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9309   -2.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5748   -2.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8943   -1.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  0  0  0  0
 19 16  2  0  0  0  0
  8  9  1  0  0  0  0
  6 20  1  0  0  0  0
  1  2  2  0  0  0  0
 20 21  2  0  0  0  0
  9 10  2  0  0  0  0
 21 22  1  0  0  0  0
  2 38  1  0  0  0  0
 22 23  2  0  0  0  0
 10 11  1  0  0  0  0
 23 24  1  0  0  0  0
 37 32  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 11 12  2  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
 31  1  1  0  0  0  0
 12 13  1  0  0  0  0
 27  2  1  0  0  0  0
  1 28  1  0  0  0  0
 28 26  2  0  0  0  0
 13  8  2  0  0  0  0
  5 29  1  0  0  0  0
  4  5  1  0  0  0  0
 27 30  1  0  0  0  0
  5  6  1  0  0  0  0
 14 15  1  0  0  0  0
 31 32  1  0  0  0  0
 15  8  1  0  0  0  0
 32 33  2  0  0  0  0
 13  4  1  0  0  0  0
 33 34  1  0  0  0  0
  3 14  1  0  0  0  0
 34 35  2  0  0  0  0
  6  7  2  0  0  0  0
 35 36  1  0  0  0  0
 36 31  2  0  0  0  0
  7  3  1  0  0  0  0
 16 17  1  0  0  0  0
 37 38  1  0  0  0  0
 17 15  2  0  0  0  0
 38 39  2  0  0  0  0
  3  4  2  0  0  0  0
 39 40  1  0  0  0  0
 14 18  2  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 37  2  0  0  0  0
M  END
>  <MOL_ID>
molbank-2002-M284-s001

>  <DOI>
10.3390/M284

$$$$

File : molbank-2002-M284-s001-mod.mol

 42 50  0  0  0  0  0  0  0  0999 V2000
   -0.0168    1.3853    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7535    5.3979    0.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9849    4.7523    0.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7176    3.4023    0.0902 N   0  0  3  0  0  0  0  0  0  0  0  0
   -6.3586    3.2619    0.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7996    4.4491    0.0744 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1832    6.9345    0.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3162    7.6324    0.1366 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4884    7.0389    0.1436 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6007    5.6545    0.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4706    4.8813    0.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2237    5.5250    0.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6962    6.8653    0.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8830    7.6229    0.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6779    9.5927    0.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8251    8.9526    0.1245 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4639    7.5309    0.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4680    8.9113    0.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6317    1.9740    0.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2389    1.9587    0.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5618    0.7410    0.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2824   -0.4549    0.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6632   -0.4327    0.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3402    0.7704    0.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0832    0.7154    0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3122   -0.4127    0.0119 N   0  0  3  0  0  0  0  0  0  0  0  0
   -1.3056    1.7724    0.0186 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3711    2.6854    0.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6311   -1.3288    0.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2456    2.1387    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4752    1.4515   -0.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6705    2.1746   -0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6388    3.5502   -0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4272    4.2280    0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2379    3.5363    0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4892   -0.0180   -0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2709   -0.7294   -0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2922   -2.1293   -0.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4849   -2.7932   -0.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6858   -2.0961   -0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6965   -0.7197   -0.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  0  0  0  0
 19 16  2  0  0  0  0
  8  9  1  0  0  0  0
  6 20  1  0  0  0  0
  1  2  2  0  0  0  0
 20 21  2  0  0  0  0
  9 10  2  0  0  0  0
 21 22  1  0  0  0  0
  2 38  1  0  0  0  0
 22 23  2  0  0  0  0
 10 11  1  0  0  0  0
 23 24  1  0  0  0  0
 37 32  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 11 12  2  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
 31  1  1  0  0  0  0
 12 13  1  0  0  0  0
 27  2  1  0  0  0  0
  1 28  1  0  0  0  0
 28 26  2  0  0  0  0
 13  8  2  0  0  0  0
  5 29  1  0  0  0  0
  4  5  1  0  0  0  0
 27 30  1  0  0  0  0
  5  6  1  0  0  0  0
 14 15  1  0  0  0  0
 31 32  1  0  0  0  0
 15  8  1  0  0  0  0
 32 33  2  0  0  0  0
 13  4  1  0  0  0  0
 33 34  1  0  0  0  0
  3 14  1  0  0  0  0
 34 35  2  0  0  0  0
  6  7  2  0  0  0  0
 35 36  1  0  0  0  0
 36 31  2  0  0  0  0
  7  3  1  0  0  0  0
 16 17  1  0  0  0  0
 37 38  1  0  0  0  0
 17 15  2  0  0  0  0
 38 39  2  0  0  0  0
  3  4  2  0  0  0  0
 39 40  1  0  0  0  0
 14 18  2  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 37  2  0  0  0  0
M  END
>  <MOL_ID>
molbank-2002-M284-s001-mod

>  <DOI>
10.3390/M284

$$$$

File : molbank-2002-M283-s001.mol

 40 48  0  0  0  0  0  0  0  0999 V2000
    4.0417   -0.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0375   -1.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5916   -1.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1535   -1.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1577   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6000   -0.5206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5708    0.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7421   -0.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6796    0.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0920    0.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9399    0.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6149   -0.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3316    0.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0108   -0.3489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6194   -0.2164    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    0.6881    0.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1003    0.6870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9789   -0.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3040   -1.4605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9845   -2.0187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3401   -2.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0165   -1.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3378   -0.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9706    0.2128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2957   -0.3439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2507    0.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9314   -0.3385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2911    0.7738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9311    0.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2480    0.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8054    0.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3650    0.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3666    1.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8040    1.7097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2468    1.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9235    0.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9871   -0.2254    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    3.5118    0.6782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0985   -0.6495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5054   -0.6556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  8  1  0  0  0  0
 19 20  2  0  0  0  0
  8  9  2  0  0  0  0
 20 21  1  0  0  0  0
  9 10  1  0  0  0  0
 21 22  2  0  0  0  0
 11 12  2  0  0  0  0
 22 23  1  0  0  0  0
 23 18  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
 24 25  1  0  0  0  0
 25 18  1  0  0  0  0
 23 14  1  0  0  0  0
 13 24  1  0  0  0  0
 12  1  1  0  0  0  0
  7 11  1  0  0  0  0
 26 27  1  0  0  0  0
 27 25  2  0  0  0  0
 13 14  2  0  0  0  0
 24 28  2  0  0  0  0
  5  6  1  0  0  0  0
 28 29  1  0  0  0  0
 29 26  2  0  0  0  0
  7  6  1  0  0  0  0
 16 30  1  0  0  0  0
 30 31  2  0  0  0  0
  1  2  1  0  0  0  0
 31 32  1  0  0  0  0
  1  6  2  0  0  0  0
 32 33  2  0  0  0  0
 14 15  1  0  0  0  0
 33 34  1  0  0  0  0
 15 16  1  0  0  0  0
 34 35  2  0  0  0  0
 35 30  1  0  0  0  0
 16 17  2  0  0  0  0
 32 36  1  0  0  0  0
 36 37  1  0  0  0  0
 17 13  1  0  0  0  0
  2  3  2  0  0  0  0
 37 12  1  0  0  0  0
 11 38  1  0  0  0  0
 38 36  2  0  0  0  0
  7 10  2  0  0  0  0
 15 39  1  0  0  0  0
 18 19  1  0  0  0  0
 37 40  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2002-M283-s001

>  <DOI>
10.3390/M283

$$$$

File : molbank-2002-M283-s001-mod.mol

 40 48  0  0  0  0  0  0  0  0999 V2000
   -0.0178    1.4636    0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9095    2.4952    0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4733    3.8185    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8495    4.1698    0.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8222    3.1554    0.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3700    1.8349    0.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2088    0.7147    0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2129    3.3597    0.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0407    2.2706    0.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5708    0.9576    0.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3172   -0.4624   -0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0044   -8.1163   -0.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0043   -9.0821   -0.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8067   -8.4041   -0.1436 N   0  0  3  0  0  0  0  0  0  0  0  0
   -1.1008   -7.0699   -0.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4035   -6.9126   -0.1130 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6989  -10.9057   -0.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0049  -12.2007   -0.2106 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0728  -13.1265   -0.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7233  -12.7977   -0.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3448  -11.4818   -0.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3482  -10.5009   -0.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4153   -8.5234   -0.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7613   -9.8882   -0.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0101   -9.3639   -0.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0416  -10.2515   -0.1744 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4349   -7.5633   -0.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7439   -8.0015   -0.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067   -5.9750   -0.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5301   -4.6483   -0.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4131   -3.6226   -0.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7751   -3.9307   -0.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1879   -5.2483   -0.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2586   -6.2693   -0.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0273   -2.2113   -0.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7999   -1.1250   -0.0165 N   0  0  3  0  0  0  0  0  0  0  0  0
   -1.2750   -1.8048   -0.0142 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0792   -8.7989   -0.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7697   -1.1405   -0.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  8  1  0  0  0  0
 19 20  2  0  0  0  0
  8  9  2  0  0  0  0
 20 21  1  0  0  0  0
  9 10  1  0  0  0  0
 21 22  2  0  0  0  0
 11 12  2  0  0  0  0
 22 23  1  0  0  0  0
 23 18  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
 24 25  1  0  0  0  0
 25 18  1  0  0  0  0
 23 14  1  0  0  0  0
 13 24  1  0  0  0  0
 12  1  1  0  0  0  0
  7 11  1  0  0  0  0
 26 27  1  0  0  0  0
 27 25  2  0  0  0  0
 13 14  2  0  0  0  0
 24 28  2  0  0  0  0
  5  6  1  0  0  0  0
 28 29  1  0  0  0  0
 29 26  2  0  0  0  0
  7  6  1  0  0  0  0
 16 30  1  0  0  0  0
 30 31  2  0  0  0  0
  1  2  1  0  0  0  0
 31 32  1  0  0  0  0
  1  6  2  0  0  0  0
 32 33  2  0  0  0  0
 14 15  1  0  0  0  0
 33 34  1  0  0  0  0
 15 16  1  0  0  0  0
 34 35  2  0  0  0  0
 35 30  1  0  0  0  0
 16 17  2  0  0  0  0
 32 36  1  0  0  0  0
 36 37  1  0  0  0  0
 17 13  1  0  0  0  0
  2  3  2  0  0  0  0
 37 12  1  0  0  0  0
 11 38  1  0  0  0  0
 38 36  2  0  0  0  0
  7 10  2  0  0  0  0
 15 39  1  0  0  0  0
 18 19  1  0  0  0  0
 37 40  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2002-M283-s001-mod

>  <DOI>
10.3390/M283

$$$$

File : molbank-2002-M282-s001.mol

 42 49  0  0  0  0  0  0  0  0999 V2000
   -0.3316    0.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0108   -0.3489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6194   -0.2164    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    0.6881    0.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1003    0.6870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9789   -0.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3040   -1.4605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9845   -2.0187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3401   -2.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0165   -1.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3378   -0.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9706    0.2128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2957   -0.3439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2507    0.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9314   -0.3385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2911    0.7738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9311    0.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2480    0.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8054    0.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3650    0.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3666    1.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8040    1.7097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2468    1.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9235    0.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9871   -0.2254    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    3.6185   -0.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9428    0.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5118    0.6782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5853    0.2632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8797   -0.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9595   -0.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6014   -0.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8661    0.3946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4841    0.9195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8436    0.8513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4971   -1.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7578   -2.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4006   -2.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7818   -1.6057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5190   -1.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0985   -0.6495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5054   -0.6556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  2  0  0  0  0
 19 20  1  0  0  0  0
  5  1  1  0  0  0  0
 20 21  2  0  0  0  0
 10 11  1  0  0  0  0
 21 22  1  0  0  0  0
 11  6  2  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
  1  2  2  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
 12 13  1  0  0  0  0
 13  6  1  0  0  0  0
 11  2  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 24  2  0  0  0  0
  1 12  1  0  0  0  0
 27 29  1  0  0  0  0
  6  7  1  0  0  0  0
 26 30  1  0  0  0  0
  2  3  1  0  0  0  0
 29 31  2  0  0  0  0
 14 15  1  0  0  0  0
 31 32  1  0  0  0  0
 15 13  2  0  0  0  0
 32 33  2  0  0  0  0
  7  8  2  0  0  0  0
 33 34  1  0  0  0  0
 12 16  2  0  0  0  0
 34 35  2  0  0  0  0
 35 29  1  0  0  0  0
  3  4  1  0  0  0  0
 30 36  2  0  0  0  0
 16 17  1  0  0  0  0
 36 37  1  0  0  0  0
 17 14  2  0  0  0  0
 37 38  2  0  0  0  0
  8  9  1  0  0  0  0
 38 39  1  0  0  0  0
  4 18  1  0  0  0  0
 39 40  2  0  0  0  0
 40 30  1  0  0  0  0
  4  5  2  0  0  0  0
  3 41  1  0  0  0  0
 18 19  2  0  0  0  0
 25 42  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2002-M282-s001

>  <DOI>
10.3390/M282

$$$$

File : molbank-2002-M282-s001-mod.mol

 42 49  0  0  0  0  0  0  0  0999 V2000
   -0.0145    1.3375   -0.2881 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2948    1.7682   -0.4706 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0716    0.6345   -0.5458 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.2337   -0.4361   -0.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0028   -0.0076   -0.2583 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5683    4.1491   -0.4319 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8536    5.4472   -0.4995 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0851    5.8718   -0.6707 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1481    4.9857   -0.7899 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9185    3.6371   -0.7284 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5996    3.1942   -0.5448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0994    2.3207   -0.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8195    3.6991   -0.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0548    4.2113    0.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8067    4.5857   -0.1385 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4241    1.9035    0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4042    2.8701    0.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6489   -1.8555   -0.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6980   -2.8631   -0.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0970   -4.1980   -0.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4458   -4.5171   -0.4849 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3833   -3.5131   -0.6265 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9947   -2.1885   -0.6008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0945   -5.2742   -0.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3626   -6.6127   -0.1724 N   0  0  3  0  0  0  0  0  0  0  0  0
   -0.8349   -7.2680   -0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8058   -6.2864    0.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1952   -5.0947    0.0087 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2574   -6.5111    0.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0438   -8.7281    0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7019   -7.4869    1.1912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0550   -7.6912    1.3678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9701   -6.9303    0.6624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5353   -5.9608   -0.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1847   -5.7437   -0.4048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0613   -9.3201   -0.7001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2504  -10.6852   -0.6444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4351  -11.4680    0.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4252  -10.8883    0.9016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2212   -9.5251    0.8516 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0328    0.6018   -0.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2344   -7.0245   -0.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  2  0  0  0  0
 19 20  1  0  0  0  0
  5  1  1  0  0  0  0
 20 21  2  0  0  0  0
 10 11  1  0  0  0  0
 21 22  1  0  0  0  0
 11  6  2  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
  1  2  2  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
 12 13  1  0  0  0  0
 13  6  1  0  0  0  0
 11  2  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 24  2  0  0  0  0
  1 12  1  0  0  0  0
 27 29  1  0  0  0  0
  6  7  1  0  0  0  0
 26 30  1  0  0  0  0
  2  3  1  0  0  0  0
 29 31  2  0  0  0  0
 14 15  1  0  0  0  0
 31 32  1  0  0  0  0
 15 13  2  0  0  0  0
 32 33  2  0  0  0  0
  7  8  2  0  0  0  0
 33 34  1  0  0  0  0
 12 16  2  0  0  0  0
 34 35  2  0  0  0  0
 35 29  1  0  0  0  0
  3  4  1  0  0  0  0
 30 36  2  0  0  0  0
 16 17  1  0  0  0  0
 36 37  1  0  0  0  0
 17 14  2  0  0  0  0
 37 38  2  0  0  0  0
  8  9  1  0  0  0  0
 38 39  1  0  0  0  0
  4 18  1  0  0  0  0
 39 40  2  0  0  0  0
 40 30  1  0  0  0  0
  4  5  2  0  0  0  0
  3 41  1  0  0  0  0
 18 19  2  0  0  0  0
 25 42  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2002-M282-s001-mod

>  <DOI>
10.3390/M282

$$$$

File : molbank-2003-M345-s001.mol

 18 17  0  0  0  0  0  0  0  0999 V2000
    9.5669   -1.4682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5795   -0.6489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8718   -0.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8873    0.6114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6025    1.0216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6043    1.8398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7600    1.8510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1841    1.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1628   -0.6282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7308   -1.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4724    2.2603    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.1848    1.8419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9012    2.2495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4759    3.0819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1499   -1.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4327   -1.8435    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.4184   -2.6610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8494   -1.8654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 18  1  1  0  0  0  0
 15  9  2  0  0  0  0
  8  4  1  0  0  0  0
 10 16  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  6 13  1  0  0  0  0
 14 11  1  0  0  0  0
  2  3  2  0  0  0  0
 11  7  1  0  0  0  0
 15 16  1  0  0  0  0
  3  9  1  0  0  0  0
 16 17  1  0  0  0  0
  8 12  2  0  0  0  0
 18 15  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2003-M345-s001

>  <DOI>
10.3390/M345

$$$$

File : molbank-2003-M345-s001-mod.mol

 18 17  0  0  0  0  0  0  0  0999 V2000
   -0.1892    4.9940   -1.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0001    2.0337   -0.6924 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0349    1.3463   -0.9673 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0852   -0.1283   -0.7545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8800   -0.8158   -1.0294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -2.2317   -0.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7967   -3.8728   -0.5639 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2516   -0.7263   -0.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1336    1.9450   -1.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1002    4.6334   -3.5397 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5493   -2.7315    0.4245 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2542   -2.0415    0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1001   -2.7341    0.0887 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4659   -3.2955    1.8443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1792    3.2829   -1.6751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4279    3.9227   -2.2250 C   0  0  3  0  0  0  0  0  0  0  0  0
   -2.9667    4.9392   -1.2164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1092    4.0429   -1.3761 O   0  0  0  0  0  0  0  0  0  0  0  0
 18  1  1  0  0  0  0
 15  9  2  0  0  0  0
  8  4  1  0  0  0  0
 10 16  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  6 13  1  0  0  0  0
 14 11  1  0  0  0  0
  2  3  2  0  0  0  0
 11  7  1  0  0  0  0
 15 16  1  0  0  0  0
  3  9  1  0  0  0  0
 16 17  1  0  0  0  0
  8 12  2  0  0  0  0
 18 15  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2003-M345-s001-mod

>  <DOI>
10.3390/M345

$$$$

File : molbank-2002-M281-s001.mol

 21 22  0  0  0  0  0  0  0  0999 V2000
   -0.8812    0.9676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8863    0.3232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3316   -0.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2285    0.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2305    0.9633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3247    1.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7862   -0.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3471    0.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9048   -0.0147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3503    0.9567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8990   -0.6596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4561   -0.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0177   -0.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0188   -0.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4613    0.3068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5759   -0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3458    1.6042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4385    1.2940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4479    0.0043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9998    0.9746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0049    0.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  9 11  2  0  0  0  0
  5  6  2  0  0  0  0
 11 12  1  0  0  0  0
  6  1  1  0  0  0  0
 12 13  2  0  0  0  0
  1  2  2  0  0  0  0
 13 14  1  0  0  0  0
  4  7  1  0  0  0  0
 14 15  2  0  0  0  0
 15  9  1  0  0  0  0
  3  4  2  0  0  0  0
 13 16  1  0  0  0  0
  7  8  2  0  0  0  0
 10 17  3  0  0  0  0
  1 18  1  0  0  0  0
  8  9  1  0  0  0  0
  2 19  1  0  0  0  0
  4  5  1  0  0  0  0
 18 20  1  0  0  0  0
  8 10  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2002-M281-s001

>  <DOI>
10.3390/M281

$$$$

File : molbank-2002-M281-s001-mod.mol

 21 22  0  0  0  0  0  0  0  0999 V2000
    0.0289    1.3310   -0.7843 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9757    1.9038    0.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1678    1.2517    0.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4222    0.0143   -0.2947 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4656   -0.5543   -1.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2797    0.1041   -1.3843 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6873   -0.6841   -0.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7080   -2.0420    0.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0010   -2.7581    0.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4796   -2.7780    0.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3269   -3.4657    1.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5305   -4.1355    1.3881 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4136   -4.1059    0.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0962   -3.4059   -0.8268 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8955   -2.7325   -0.9188 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7270   -4.8389    0.4176 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5052   -3.3618    0.0729 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1451    1.9726   -1.0200 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7252    3.1056    0.6492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0731    1.3271   -1.8943 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7394    3.6339    1.5062 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  9 11  2  0  0  0  0
  5  6  2  0  0  0  0
 11 12  1  0  0  0  0
  6  1  1  0  0  0  0
 12 13  2  0  0  0  0
  1  2  2  0  0  0  0
 13 14  1  0  0  0  0
  4  7  1  0  0  0  0
 14 15  2  0  0  0  0
 15  9  1  0  0  0  0
  3  4  2  0  0  0  0
 13 16  1  0  0  0  0
  7  8  2  0  0  0  0
 10 17  3  0  0  0  0
  1 18  1  0  0  0  0
  8  9  1  0  0  0  0
  2 19  1  0  0  0  0
  4  5  1  0  0  0  0
 18 20  1  0  0  0  0
  8 10  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2002-M281-s001-mod

>  <DOI>
10.3390/M281

$$$$

File : molbank-2003-M344-s001.mol

 19 20  0  0  0  0  0  0  0  0999 V2000
    7.3875   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3875   -1.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9495   -1.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5115   -1.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5115   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9495   -0.4958    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.0703   -0.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8329   -0.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8255   -1.8028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0736   -1.8028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6281   -0.8267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0713    0.1429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8319    0.1429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2710   -0.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9474    0.1484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4713    0.5303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2703    1.1419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6244    1.1419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4235    0.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  4 10  1  0  0  0  0
  3  4  1  0  0  0  0
  7 11  1  0  0  0  0
  4  5  2  0  0  0  0
  7 12  2  0  0  0  0
  5  6  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
 15 16  1  0  0  0  0
  5  7  1  0  0  0  0
  1  2  2  0  0  0  0
  1  8  1  0  0  0  0
  1  6  1  0  0  0  0
  2  9  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 15  2  0  0  0  0
  6 15  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2003-M344-s001

>  <DOI>
10.3390/M344

$$$$

File : molbank-2003-M344-s001-mod.mol

 19 20  0  0  0  0  0  0  0  0999 V2000
   -0.7201    1.3599   -0.7374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6837    0.0149   -0.8349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8364   -0.7169   -0.8547 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0100   -0.1679   -0.4233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1468    1.1692   -0.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0229    2.1031   -0.6494 C   0  0  3  0  0  0  0  0  0  0  0  0
   -4.3658    1.6990    0.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4856    2.0803   -0.7119 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6459   -0.6889   -0.9234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1672   -1.0672   -0.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5999    3.1873    0.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2314    0.9573    0.5670 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5449    1.4895   -0.6417 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4651    3.5860   -0.7717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9249    3.1701    0.4102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6949    2.9608    1.7167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6673    4.1389    2.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8811    5.1187    1.4645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0472    4.4942    0.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  4 10  1  0  0  0  0
  3  4  1  0  0  0  0
  7 11  1  0  0  0  0
  4  5  2  0  0  0  0
  7 12  2  0  0  0  0
  5  6  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
 15 16  1  0  0  0  0
  5  7  1  0  0  0  0
  1  2  2  0  0  0  0
  1  8  1  0  0  0  0
  1  6  1  0  0  0  0
  2  9  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 15  2  0  0  0  0
  6 15  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2003-M344-s001-mod

>  <DOI>
10.3390/M344

$$$$

File : molbank-2002-M280-s001.mol

 25 27  0  0  0  0  0  0  0  0999 V2000
   -1.1937    1.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1988    0.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6441    0.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0840    0.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0820    1.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6372    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6350    1.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6484   -0.5853    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -1.2099   -0.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0913   -0.9120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4737    0.0532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0346    0.3734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5923    0.0478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6550   -0.5944    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    2.2861   -0.7318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6117   -0.1740    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1819    0.3080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1724   -1.0236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5617   -0.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0794   -1.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2096   -1.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8264   -2.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3061   -1.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5459   -1.3230    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1878   -1.3937    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  1  2  2  0  0  0  0
  6  7  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 13  2  0  0  0  0
 14 18  1  0  0  0  0
  8  9  1  0  0  0  0
 18 19  2  0  0  0  0
  4  5  1  0  0  0  0
 19 20  1  0  0  0  0
  8 10  1  0  0  0  0
 20 21  2  0  0  0  0
  2  3  1  0  0  0  0
 21 22  1  0  0  0  0
  4 11  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
  5  6  2  0  0  0  0
 15 24  1  0  0  0  0
 11 12  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2002-M280-s001

>  <DOI>
10.3390/M280

$$$$

File : molbank-2002-M280-s001-mod.mol

 25 27  0  0  0  0  0  0  0  0999 V2000
   -0.0167    1.3787    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1696    2.0884    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3773    1.4175   -0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3988    0.0306   -0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2068   -0.6795   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2930   -0.7746    0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6702    2.1918   -0.0227 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7242    3.0793   -1.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    3.0659    1.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5855   -0.6317   -0.0370 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5314   -2.0596   -0.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9322   -2.6153   -0.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6982   -2.9205    1.0321 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.8826   -3.3897    0.5335 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7900   -3.3513   -0.7756 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6372   -2.8997   -1.1199 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3426   -2.7812    2.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2188   -3.9045    3.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8684   -3.7642    4.5164 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6409   -2.5063    5.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7630   -1.3856    4.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1192   -1.5193    2.9152 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2693   -3.9409    1.4705 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.9500   -5.3083    1.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  1  2  2  0  0  0  0
  6  7  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 13  2  0  0  0  0
 14 18  1  0  0  0  0
  8  9  1  0  0  0  0
 18 19  2  0  0  0  0
  4  5  1  0  0  0  0
 19 20  1  0  0  0  0
  8 10  1  0  0  0  0
 20 21  2  0  0  0  0
  2  3  1  0  0  0  0
 21 22  1  0  0  0  0
  4 11  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
  5  6  2  0  0  0  0
 15 24  1  0  0  0  0
 11 12  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2002-M280-s001-mod

>  <DOI>
10.3390/M280

$$$$

File : molbank-2002-M279-s001.mol

 26 27  0  0  0  0  0  0  0  0999 V2000
   -2.3139    0.5584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3151   -0.0898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7544   -0.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1922   -0.0894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1950    0.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7562    0.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7587    1.5253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7546   -1.0569    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -2.3140   -1.3796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1954   -1.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6328   -0.4121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0736   -0.0891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4858   -0.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0451   -0.0889    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    0.4860   -1.0577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6044   -0.4116    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    2.1637   -0.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0449    0.5570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6046   -1.0575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7231   -0.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1635    0.5572    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7193   -1.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2780   -1.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8380   -1.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8358   -0.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2766   -0.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0  0  0  0
  1  2  2  0  0  0  0
 13 14  1  0  0  0  0
  6  7  1  0  0  0  0
 13 15  2  0  0  0  0
  3  4  2  0  0  0  0
 14 16  1  0  0  0  0
  3  8  1  0  0  0  0
 16 17  1  0  0  0  0
 14 18  1  0  0  0  0
  8  9  1  0  0  0  0
 16 19  1  0  0  0  0
  4  5  1  0  0  0  0
 17 20  1  0  0  0  0
  8 10  1  0  0  0  0
 17 21  2  0  0  0  0
  2  3  1  0  0  0  0
 20 22  2  0  0  0  0
  4 11  1  0  0  0  0
 22 23  1  0  0  0  0
  5  6  2  0  0  0  0
 23 24  2  0  0  0  0
 11 12  1  0  0  0  0
 24 25  1  0  0  0  0
  6  1  1  0  0  0  0
 25 26  2  0  0  0  0
 26 20  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2002-M279-s001

>  <DOI>
10.3390/M279

$$$$

File : molbank-2002-M279-s001-mod.mol

 26 27  0  0  0  0  0  0  0  0999 V2000
   -0.0167    1.3782    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2072   -0.6797   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3989    0.0301   -0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3774    1.4175   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1700    2.0882    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1459    3.5950    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2269   -2.1866   -0.0209 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.5242   -2.7123    1.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5007   -2.6997   -1.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5855   -0.6321   -0.0353 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7725    0.1636   -0.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9808   -0.7369   -0.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2185   -0.2036   -0.0672 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.8394   -1.9414   -0.0630 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3418   -1.0407   -0.0820 N   0  0  3  0  0  0  0  0  0  0  0  0
    9.5796   -0.5075   -0.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3316    0.7598   -0.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2287   -2.0041   -0.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7632   -1.3896   -0.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7792    1.1928   -0.0842 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.9232   -1.0190    0.5771 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0255   -1.8480    0.5583 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9838   -3.0443   -0.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8379   -3.4175   -0.8157 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7261   -2.6010   -0.8002 C   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0  0  0  0
  1  2  2  0  0  0  0
 13 14  1  0  0  0  0
  6  7  1  0  0  0  0
 13 15  2  0  0  0  0
  3  4  2  0  0  0  0
 14 16  1  0  0  0  0
  3  8  1  0  0  0  0
 16 17  1  0  0  0  0
 14 18  1  0  0  0  0
  8  9  1  0  0  0  0
 16 19  1  0  0  0  0
  4  5  1  0  0  0  0
 17 20  1  0  0  0  0
  8 10  1  0  0  0  0
 17 21  2  0  0  0  0
  2  3  1  0  0  0  0
 20 22  2  0  0  0  0
  4 11  1  0  0  0  0
 22 23  1  0  0  0  0
  5  6  2  0  0  0  0
 23 24  2  0  0  0  0
 11 12  1  0  0  0  0
 24 25  1  0  0  0  0
  6  1  1  0  0  0  0
 25 26  2  0  0  0  0
 26 20  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2002-M279-s001-mod

>  <DOI>
10.3390/M279

$$$$

File : molbank-2002-M278-s001.mol

 17 18  0  0  0  0  0  0  0  0999 V2000
   -1.0900    0.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5483    0.6692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1259    0.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0245   -0.2653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3843   -0.3666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0897   -0.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4486   -0.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1261   -0.3468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4494    0.2113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5197   -0.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8424   -0.9066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8429    0.2120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4887    0.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5202    0.7715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1333    0.2125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1917    1.3375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1625   -1.4625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  8  9  1  0  0  0  0
  9  1  2  0  0  0  0
  4  5  1  0  0  0  0
  8 10  1  0  0  0  0
  5  1  1  0  0  0  0
 10 11  1  0  0  0  0
  1  2  1  0  0  0  0
 10 12  2  0  0  0  0
  5  6  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  6  7  1  0  0  0  0
 13 15  3  0  0  0  0
  2  3  1  0  0  0  0
 14 16  3  0  0  0  0
  7  8  2  0  0  0  0
 11 17  3  0  0  0  0
M  END
>  <MOL_ID>
molbank-2002-M278-s001

>  <DOI>
10.3390/M278

$$$$

File : molbank-2002-M278-s001-mod.mol

 17 18  0  0  0  0  0  0  0  0999 V2000
   -0.0166    1.3760    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0524    2.2653    0.0298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4744    3.5182    0.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8948    3.4237    0.0065 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1834    2.0907    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3963    1.4146   -0.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4229    0.0374   -0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2249   -0.6850   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2503   -2.1583   -0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7371   -2.8898    1.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7721   -2.8378   -1.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7967   -4.2695   -1.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2852   -2.1063   -2.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8163   -5.4054   -1.1178 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6923   -1.5260   -3.1096 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3301   -3.4701    1.9978 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  8  9  1  0  0  0  0
  9  1  2  0  0  0  0
  4  5  1  0  0  0  0
  8 10  1  0  0  0  0
  5  1  1  0  0  0  0
 10 11  1  0  0  0  0
  1  2  1  0  0  0  0
 10 12  2  0  0  0  0
  5  6  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  6  7  1  0  0  0  0
 13 15  3  0  0  0  0
  2  3  1  0  0  0  0
 14 16  3  0  0  0  0
  7  8  2  0  0  0  0
 11 17  3  0  0  0  0
M  END
>  <MOL_ID>
molbank-2002-M278-s001-mod

>  <DOI>
10.3390/M278

$$$$

File : molbank-2003-M343-s001.mol

 19 20  0  0  0  0  0  0  0  0999 V2000
    9.4875   -6.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4833   -7.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0520   -6.3307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9313   -6.3276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9386   -5.6787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3788   -5.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8137   -5.6716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8112   -6.3243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3714   -6.6525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6400   -6.6008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0805   -6.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7611   -5.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1219   -5.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7271   -6.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2572   -5.3457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2606   -4.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2476   -6.6494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2453   -7.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4208   -5.0935    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3 10  1  0  0  0  0
  4  5  2  0  0  0  0
  1  3  1  0  0  0  0
  5  6  1  0  0  0  0
  1  2  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13  3  2  0  0  0  0
  6  7  2  0  0  0  0
 11 14  1  0  0  0  0
  1  4  1  0  0  0  0
  7 15  1  0  0  0  0
  7  8  1  0  0  0  0
 15 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8  9  2  0  0  0  0
 17 18  1  0  0  0  0
  9  4  1  0  0  0  0
  5 19  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2003-M343-s001

>  <DOI>
10.3390/M343

$$$$

File : molbank-2003-M343-s001-mod.mol

 19 20  0  0  0  0  0  0  0  0999 V2000
    0.1329    1.7185    0.9896 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1187    2.3926    0.7497 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2853    0.3495    1.4917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2121    2.2808    0.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3630    3.5542    0.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6331    4.0771    0.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7488    3.3454    0.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6024    2.0792    0.9570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3458    1.5459    1.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7107   -0.5395    1.6852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1988   -1.6861    2.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1414   -1.5498    2.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4623   -0.2518    1.8404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9872   -2.9239    2.4942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9902    3.8616    0.1957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0689    5.1617   -0.3922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7038    1.3672    1.3198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4824    0.0792    1.8976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2420    4.2889   -0.1645 N   0  0  0  0  0  0  0  0  0  0  0  0
  3 10  1  0  0  0  0
  4  5  2  0  0  0  0
  1  3  1  0  0  0  0
  5  6  1  0  0  0  0
  1  2  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13  3  2  0  0  0  0
  6  7  2  0  0  0  0
 11 14  1  0  0  0  0
  1  4  1  0  0  0  0
  7 15  1  0  0  0  0
  7  8  1  0  0  0  0
 15 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8  9  2  0  0  0  0
 17 18  1  0  0  0  0
  9  4  1  0  0  0  0
  5 19  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2003-M343-s001-mod

>  <DOI>
10.3390/M343

$$$$

File : molbank-2002-M277-s002.mol

 20 21  0  0  0  0  0  0  0  0999 V2000
    4.3701   -6.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6895   -7.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3306   -7.0232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6531   -6.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3298   -5.9095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6898   -5.9108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6517   -5.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2976   -5.3485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3279   -4.7909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2959   -6.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6167   -7.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2589   -7.0239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5800   -6.4663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2543   -5.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6132   -5.9118    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2936   -7.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6477   -7.5836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6163   -8.1433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2621   -8.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6820   -4.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
 10 11  2  0  0  0  0
  6  1  1  0  0  0  0
 11 12  1  0  0  0  0
  1  2  2  0  0  0  0
 12 13  2  0  0  0  0
  5  7  1  0  0  0  0
 13 14  1  0  0  0  0
  3  4  2  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
  7  8  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  2  0  0  0  0
  7  9  1  0  0  0  0
 16 18  1  0  0  0  0
  4  5  1  0  0  0  0
 18 19  1  0  0  0  0
  2  3  1  0  0  0  0
  9 20  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2002-M277-s002

>  <DOI>
10.3390/M277

$$$$

File : molbank-2002-M277-s002-mod.mol

 20 21  0  0  0  0  0  0  0  0999 V2000
    0.1208    1.5125    0.8138 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9781    1.1367    1.8346 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0275    0.3762    1.5997 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3124   -0.0636    0.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4895    0.2756   -0.7063 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3692    1.0823   -0.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8017   -0.2107   -2.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8295   -0.8253   -2.2686 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9466    0.0271   -3.0784 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5043   -0.9169    0.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7662   -0.3231   -0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8771   -1.1497   -0.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6832   -2.5202   -0.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4089   -3.0306   -0.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3765   -2.2359    0.1512 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9161    1.1454    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9350    1.8546    0.1105 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1410    1.6990   -0.0816 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2129    3.1489   -0.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3182   -0.4806   -4.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
 10 11  2  0  0  0  0
  6  1  1  0  0  0  0
 11 12  1  0  0  0  0
  1  2  2  0  0  0  0
 12 13  2  0  0  0  0
  5  7  1  0  0  0  0
 13 14  1  0  0  0  0
  3  4  2  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
  7  8  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  2  0  0  0  0
  7  9  1  0  0  0  0
 16 18  1  0  0  0  0
  4  5  1  0  0  0  0
 18 19  1  0  0  0  0
  2  3  1  0  0  0  0
  9 20  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2002-M277-s002-mod

>  <DOI>
10.3390/M277

$$$$

File : molbank-2002-M277-s001.mol

 20 21  0  0  0  0  0  0  0  0999 V2000
    4.3701   -6.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6895   -7.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3306   -7.0232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6531   -6.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3298   -5.9095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6898   -5.9108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6517   -5.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2976   -5.3485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3279   -4.7909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2959   -6.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6167   -7.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2589   -7.0239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5800   -6.4663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2543   -5.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6132   -5.9118    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2936   -7.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6477   -7.5836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6163   -8.1433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2621   -8.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6820   -4.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
 10 11  2  0  0  0  0
  6  1  1  0  0  0  0
 11 12  1  0  0  0  0
  1  2  2  0  0  0  0
 12 13  2  0  0  0  0
  5  7  1  0  0  0  0
 13 14  1  0  0  0  0
  3  4  2  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
  7  8  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  2  0  0  0  0
  7  9  1  0  0  0  0
 16 18  1  0  0  0  0
  4  5  1  0  0  0  0
 18 19  1  0  0  0  0
  2  3  1  0  0  0  0
  9 20  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2002-M277-s001

>  <DOI>
10.3390/M277

$$$$

File : molbank-2002-M277-s001-mod.mol

 20 21  0  0  0  0  0  0  0  0999 V2000
    0.1208    1.5125    0.8138 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9781    1.1367    1.8346 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0275    0.3762    1.5997 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3124   -0.0636    0.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4895    0.2756   -0.7063 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3692    1.0823   -0.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8017   -0.2107   -2.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8295   -0.8253   -2.2686 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9466    0.0271   -3.0784 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5043   -0.9169    0.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7662   -0.3231   -0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8771   -1.1497   -0.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6832   -2.5202   -0.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4089   -3.0306   -0.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3765   -2.2359    0.1512 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9161    1.1454    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9350    1.8546    0.1105 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1410    1.6990   -0.0816 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2129    3.1489   -0.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3182   -0.4806   -4.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
 10 11  2  0  0  0  0
  6  1  1  0  0  0  0
 11 12  1  0  0  0  0
  1  2  2  0  0  0  0
 12 13  2  0  0  0  0
  5  7  1  0  0  0  0
 13 14  1  0  0  0  0
  3  4  2  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
  7  8  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  2  0  0  0  0
  7  9  1  0  0  0  0
 16 18  1  0  0  0  0
  4  5  1  0  0  0  0
 18 19  1  0  0  0  0
  2  3  1  0  0  0  0
  9 20  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2002-M277-s001-mod

>  <DOI>
10.3390/M277

$$$$

File : molbank-2003-M342-s001.mol

 21 22  0  0  0  0  0  0  0  0999 V2000
    8.6500   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6458   -2.3958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2145   -1.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0938   -1.4235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1011   -0.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5413   -0.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9762   -0.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9737   -1.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5339   -1.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8025   -1.6967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2430   -1.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9236   -0.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2844   -0.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8896   -1.2907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4197   -0.4415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4231    0.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4101   -1.7452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4078   -2.3911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4395   -0.2215    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.0895   -0.2368    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.1330    0.3458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  5  6  1  0  0  0  0
  1  2  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13  3  2  0  0  0  0
  6  7  2  0  0  0  0
 11 14  1  0  0  0  0
  1  4  1  0  0  0  0
  7 15  1  0  0  0  0
  7  8  1  0  0  0  0
 15 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8  9  2  0  0  0  0
 17 18  1  0  0  0  0
  9  4  1  0  0  0  0
  5 19  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
M  CHG  2  19   1  20  -1
M  END
>  <MOL_ID>
molbank-2003-M342-s001

>  <DOI>
10.3390/M342

$$$$

File : molbank-2003-M342-s001-mod.mol

 21 22  0  0  0  0  0  0  0  0999 V2000
   -0.0135    1.4784    0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3396    0.8735   -0.9494 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8459    1.5011    1.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3050    2.1940    0.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3357    3.5849   -0.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5420    4.2513   -0.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7284    3.5437    0.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7050    2.1551    0.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5001    1.4807    0.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6181    2.2008    2.3639 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6142    1.9794    3.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5020    1.1293    2.6680 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0168    0.8121    1.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7273    2.5798    4.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9145    4.2050    0.0839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8656    5.6268   -0.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8691    1.4648    0.3367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7704    0.0448    0.4631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0726    4.3428   -0.2158 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.0901    5.5607   -0.2194 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.9844    3.7487   -0.3314 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  5  6  1  0  0  0  0
  1  2  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13  3  2  0  0  0  0
  6  7  2  0  0  0  0
 11 14  1  0  0  0  0
  1  4  1  0  0  0  0
  7 15  1  0  0  0  0
  7  8  1  0  0  0  0
 15 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8  9  2  0  0  0  0
 17 18  1  0  0  0  0
  9  4  1  0  0  0  0
  5 19  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
M  CHG  2  19   1  20  -1
M  END
>  <MOL_ID>
molbank-2003-M342-s001-mod

>  <DOI>
10.3390/M342

$$$$

File : molbank-2002-M276-s001.mol

 23 25  0  0  0  0  0  0  0  0999 V2000
    0.0544    0.1836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2707   -0.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0488   -0.9312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6933   -0.9337    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0169   -0.3733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6955    0.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6627   -0.3732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9832   -0.9327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6285   -0.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9519   -0.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6254    0.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9812    0.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2667    0.7440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9462    0.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5920    0.7510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9129    1.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5621    1.3121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8829    1.8694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5606    2.4294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9140    2.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5897    1.8676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8857    0.7531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5909    2.9877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  2  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  6  1  1  0  0  0  0
  1 13  1  0  0  0  0
  1  2  2  0  0  0  0
 11 14  1  0  0  0  0
  5  7  1  0  0  0  0
 14 15  2  0  0  0  0
  3  4  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  5  1  0  0  0  0
  9 10  2  0  0  0  0
 16 21  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  2  3  1  0  0  0  0
 17 22  2  0  0  0  0
 10 11  1  0  0  0  0
 20 23  2  0  0  0  0
M  END
>  <MOL_ID>
molbank-2002-M276-s001

>  <DOI>
10.3390/M276

$$$$

File : molbank-2002-M276-s001-mod.mol

 23 25  0  0  0  0  0  0  0  0999 V2000
   -0.0074    1.3758    0.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2343    2.0224    0.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3965    1.2719    0.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3517   -0.0440    0.0854 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1990   -0.7004    0.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0097   -0.0086    0.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1976   -2.1840    0.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0437   -2.8388    0.0130 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0134   -4.1552   -0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1364   -4.9184   -0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3846   -4.2747    0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4054   -2.8729    0.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2780    2.1625    0.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6344   -5.0492    0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5923   -6.4037   -0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7919   -7.1520    0.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1095   -6.4601    0.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3435   -7.2616    0.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2578   -8.5966    0.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9413   -9.2636    0.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7465   -8.5121    0.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1686   -5.2512    0.0111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8819  -10.4755    0.4142 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  2  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  6  1  1  0  0  0  0
  1 13  1  0  0  0  0
  1  2  2  0  0  0  0
 11 14  1  0  0  0  0
  5  7  1  0  0  0  0
 14 15  2  0  0  0  0
  3  4  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  5  1  0  0  0  0
  9 10  2  0  0  0  0
 16 21  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  2  3  1  0  0  0  0
 17 22  2  0  0  0  0
 10 11  1  0  0  0  0
 20 23  2  0  0  0  0
M  END
>  <MOL_ID>
molbank-2002-M276-s001-mod

>  <DOI>
10.3390/M276

$$$$

File : molbank-2003-M341-s001.mol

 13 14  0  0  0  0  0  0  0  0999 V2000
   10.5411   -7.9218    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.2116   -7.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9433   -6.6560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0064   -7.6676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8691   -7.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1246   -6.6552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4509   -6.1726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7955   -6.6556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0477   -7.4402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4319   -5.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3977   -5.1429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1507   -6.3800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8567   -5.9564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  2  4  1  0  0  0  0
  5  6  2  0  0  0  0
  5  1  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
G   10  3
COOCH3
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  10  11  12  13
M  SBL   1  1   4
M  SMT   1 COOCH3
M  SBV   1   4   -0.4800   -0.6800
M  END
>  <MOL_ID>
molbank-2003-M341-s001

>  <DOI>
10.3390/M341

$$$$

File : molbank-2003-M341-s001-mod.mol

 13 14  0  0  0  0  0  0  0  0999 V2000
   -0.0210    1.6965    0.0114 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2864   -0.4708   -0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1238   -0.8043    0.0088 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7389    1.8054   -0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2868    0.5951   -0.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8090    0.7043   -0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0988    2.1526   -0.4724 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8201    2.8797   -0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6258   -1.8933   -0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7572   -2.4798   -1.0806 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7932   -2.5551    1.1408 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1237   -3.9428    1.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  2  4  1  0  0  0  0
  5  6  2  0  0  0  0
  5  1  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
G   10  3
COOCH3
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  10  11  12  13
M  SBL   1  1   4
M  SMT   1 COOCH3
M  SBV   1   4   -0.4800   -0.6800
M  END
>  <MOL_ID>
molbank-2003-M341-s001-mod

>  <DOI>
10.3390/M341

$$$$

File : molbank-2003-M340-s001.mol

 16 16  0  0  0  0  0  0  0  0999 V2000
   11.5297    0.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2899   -0.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9661   -0.9010    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.6199   -0.4092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3516    0.3732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4064   -0.6551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0275    1.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5002   -0.6984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3444   -1.5097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8740   -0.1547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1500   -0.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4313   -0.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8277    1.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7936    1.8988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5465    0.6617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2525    1.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  8  9  2  0  0  0  0
  4  5  2  0  0  0  0
  8 10  1  0  0  0  0
  5  1  1  0  0  0  0
 10 11  1  0  0  0  0
  5 13  1  0  0  0  0
 11 12  1  0  0  0  0
  1  2  2  0  0  0  0
  4  6  1  0  0  0  0
  1  7  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
G   13  5
COOCH3
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  13  14  15  16
M  SBL   1  1   9
M  SMT   1 COOCH3
M  SBV   1   9   -0.4700   -0.6900
M  END
>  <MOL_ID>
molbank-2003-M340-s001

>  <DOI>
10.3390/M340

$$$$

File : molbank-2003-M340-s001-mod.mol

 16 16  0  0  0  0  0  0  0  0999 V2000
   -0.0168    1.3844    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2105    1.9450    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4456    0.6963   -0.0176 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2740   -0.5438   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5555   -1.8894   -0.0234 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2899    2.1903    0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4739    3.3824    0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5471    4.1707    0.0181 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7449    3.8355   -0.0046 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9285    5.2526    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4245    5.5731   -0.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2148   -0.8216    0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7092   -1.1667    1.0654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7859   -1.1909   -1.1552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9888   -2.0000   -1.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  8  9  2  0  0  0  0
  4  5  2  0  0  0  0
  8 10  1  0  0  0  0
  5  1  1  0  0  0  0
 10 11  1  0  0  0  0
  5 13  1  0  0  0  0
 11 12  1  0  0  0  0
  1  2  2  0  0  0  0
  4  6  1  0  0  0  0
  1  7  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
G   13  5
COOCH3
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  13  14  15  16
M  SBL   1  1   9
M  SMT   1 COOCH3
M  SBV   1   9   -0.4700   -0.6900
M  END
>  <MOL_ID>
molbank-2003-M340-s001-mod

>  <DOI>
10.3390/M340

$$$$

File : molbank-2003-M339-s001.mol

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.6199   -0.2479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2643   -0.2488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5859    0.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2639    0.8660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6171    0.8638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2984    0.3066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2317    0.3078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6525    0.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5511   -0.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1963   -0.2545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5201    0.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1938    0.8664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5496    0.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3326    0.8633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3126    0.8617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6345    0.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3065   -0.2592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3377   -0.2548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6656   -0.8112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2245    1.4221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  1  0  0  0  0
  2  3  1  0  0  0  0
 10 11  2  0  0  0  0
  5  6  2  0  0  0  0
 11 12  1  0  0  0  0
  6  1  1  0  0  0  0
 12 13  2  0  0  0  0
 13  7  1  0  0  0  0
  1  2  2  0  0  0  0
  8 14  2  0  0  0  0
  3  7  1  0  0  0  0
 14 15  1  0  0  0  0
  3  4  2  0  0  0  0
 15 16  2  0  0  0  0
  6  8  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18  8  1  0  0  0  0
  7  9  2  0  0  0  0
 18 19  1  0  0  0  0
  4  5  1  0  0  0  0
 13 20  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2003-M339-s001

>  <DOI>
10.3390/M339

$$$$

File : molbank-2003-M339-s001-mod.mol

 20 22  0  0  0  0  0  0  0  0999 V2000
   -0.0160    1.3274    0.0093 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0923    1.9875    0.0023 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2543    1.3375   -0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2724    0.0060   -0.0200 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1641   -0.6541   -0.0130 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5265    2.0952   -0.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2700   -0.7618    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5116    3.4892   -0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7000    4.1902   -0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9080    3.5149   -0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9352    2.1334   -0.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7498    1.4155   -0.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2552   -2.1558    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4435   -2.8568    0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6515   -2.1816    0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6787   -0.8000    0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4934   -0.0821    0.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5187    1.2754    0.0396 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7752    0.0580   -0.0488 O   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  1  0  0  0  0
  2  3  1  0  0  0  0
 10 11  2  0  0  0  0
  5  6  2  0  0  0  0
 11 12  1  0  0  0  0
  6  1  1  0  0  0  0
 12 13  2  0  0  0  0
 13  7  1  0  0  0  0
  1  2  2  0  0  0  0
  8 14  2  0  0  0  0
  3  7  1  0  0  0  0
 14 15  1  0  0  0  0
  3  4  2  0  0  0  0
 15 16  2  0  0  0  0
  6  8  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18  8  1  0  0  0  0
  7  9  2  0  0  0  0
 18 19  1  0  0  0  0
  4  5  1  0  0  0  0
 13 20  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2003-M339-s001-mod

>  <DOI>
10.3390/M339

$$$$

File : molbank-2003-M338-s001.mol

 26 28  0  0  0  0  0  0  0  0999 V2000
   -2.0702    1.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7161    1.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9157    0.5108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3931    0.1311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8707    0.5108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2565    0.3112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1222   -0.3205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7765    0.7434    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   -3.5299    0.3112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0098    0.7434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6642   -0.3205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6241    0.5439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1439    0.6074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1790    1.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2531    1.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8431    1.3839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1040    0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9712    1.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0635    1.8447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1995    1.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4480    2.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7199    0.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1181    0.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7699   -0.0428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2648   -0.4955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0111   -1.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8 13  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  3  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16  8  1  0  0  0  0
 13 23  1  1  0  0  0
  6  8  1  0  0  0  0
 17 18  2  0  0  0  0
  3  4  1  0  0  0  0
 19 20  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  9 10  1  0  0  0  0
  5  1  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 21 19  2  0  0  0  0
 20 22  2  0  0  0  0
  9 11  2  0  0  0  0
  1  2  1  0  0  0  0
 10 12  1  0  0  0  0
 12 17  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
G   17 12
Ph
G   23 13
CO2CH3
M  STY  2   1 SUP   2 SUP
M  SLB  2   1   1   2   2
M  SAL   1  6  17  18  19  20  21  22
M  SBL   1  1  25
M  SMT   1 Ph
M  SBV   1  25    0.4800   -0.4300
M  SAL   2  4  23  24  25  26
M  SBL   2  1   9
M  SMT   2 CO2CH3
M  SBV   2   9   -0.2600    0.5800
M  END
>  <MOL_ID>
molbank-2003-M338-s001

>  <DOI>
10.3390/M338

$$$$

File : molbank-2003-M338-s001-mod.mol

 26 28  0  0  0  0  0  0  0  0999 V2000
   -0.0049    1.3696    0.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3166    1.8013    0.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1142    0.6751    0.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3004   -0.4264    0.1878 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0045   -0.0097    0.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1810   -0.8836    0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2958   -0.4003    0.0551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0291   -2.2183   -0.1003 N   0  0  3  0  0  0  0  0  0  0  0  0
    3.5740    0.6627    0.3306 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3393    1.9607    0.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1674   -0.3927    0.4095 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8359    1.6686    0.4750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1192   -3.1985   -0.2109 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4703   -4.5921   -0.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0485   -4.2632   -0.8743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2579   -2.9366   -0.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6013    2.9666    0.4941 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8596    3.5990    1.6959 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0156    5.3419    0.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7568    4.7097   -0.6716 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5665    4.7868    1.7139 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0498    3.5220   -0.6896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9779   -3.1519    1.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7127   -2.3796    1.9173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0374   -3.9683    1.1396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8194   -3.8687    2.3590 C   0  0  0  0  0  0  0  0  0  0  0  0
  8 13  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  3  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16  8  1  0  0  0  0
 13 23  1  0  0  0  0
  6  8  1  0  0  0  0
 17 18  2  0  0  0  0
  3  4  1  0  0  0  0
 19 20  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  9 10  1  0  0  0  0
  5  1  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 21 19  2  0  0  0  0
 20 22  2  0  0  0  0
  9 11  2  0  0  0  0
  1  2  1  0  0  0  0
 10 12  1  0  0  0  0
 12 17  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
G   17 12
Ph
G   23 13
CO2CH3
M  STY  2   1 SUP   2 SUP
M  SLB  2   1   1   2   2
M  SAL   1  6  17  18  19  20  21  22
M  SBL   1  1  25
M  SMT   1 Ph
M  SBV   1  25    0.4800   -0.4300
M  SAL   2  4  23  24  25  26
M  SBL   2  1   9
M  SMT   2 CO2CH3
M  SBV   2   9   -0.2600    0.5800
M  END
>  <MOL_ID>
molbank-2003-M338-s001-mod

>  <DOI>
10.3390/M338

$$$$

File : molbank-2003-M337-s001.mol

 18 19  0  0  0  0  0  0  0  0999 V2000
   -2.0702    1.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7161    1.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9157    0.5108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3931    0.1311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8707    0.5108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2565    0.3112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1222   -0.3205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7765    0.7434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1623    0.5438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5299    0.3112    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -4.0098    0.7434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6642   -0.3205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3176    0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9326    0.7737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2804    1.8355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6660    2.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4115    1.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1826    1.6053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  1  0  0  0  0
  9 13  1  0  0  0  0
  4  5  1  0  0  0  0
  3 10  1  0  0  0  0
  5  1  2  0  0  0  0
 10 11  1  0  0  0  0
  1  2  1  0  0  0  0
 10 12  1  0  0  0  0
  5  6  1  0  0  0  0
 13 14  2  0  0  0  0
 15 16  1  0  0  0  0
  6  7  2  0  0  0  0
  2  3  2  0  0  0  0
  6  8  1  0  0  0  0
  3  4  1  0  0  0  0
 13 18  1  0  0  0  0
 14 17  1  0  0  0  0
 17 15  2  0  0  0  0
 16 18  2  0  0  0  0
G   13  9
Ph
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  6  13  14  15  16  17  18
M  SBL   1  1   2
M  SMT   1 Ph
M  SBV   1   2   -0.4800   -0.4300
M  END
>  <MOL_ID>
molbank-2003-M337-s001

>  <DOI>
10.3390/M337

$$$$

File : molbank-2003-M337-s001-mod.mol

 18 19  0  0  0  0  0  0  0  0999 V2000
   -0.0166    1.3757    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3148    1.8019   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1032    0.7001   -0.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3209   -0.3996   -0.0127 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1672   -0.8865    0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2870   -0.4122    0.0217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0019   -2.2253   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2050   -3.0381    0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6101    0.7023   -0.0294 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.1055    0.8366   -1.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0926    1.8024    0.7445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8260   -4.4966   -0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6407   -5.1720    1.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1309   -7.1724   -0.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3214   -6.4984   -1.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2929   -6.5098    1.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6691   -5.1605   -1.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  1  0  0  0  0
  9 13  1  0  0  0  0
  4  5  1  0  0  0  0
  3 10  1  0  0  0  0
  5  1  2  0  0  0  0
 10 11  1  0  0  0  0
  1  2  1  0  0  0  0
 10 12  1  0  0  0  0
  5  6  1  0  0  0  0
 13 14  2  0  0  0  0
 15 16  1  0  0  0  0
  6  7  2  0  0  0  0
  2  3  2  0  0  0  0
  6  8  1  0  0  0  0
  3  4  1  0  0  0  0
 13 18  1  0  0  0  0
 14 17  1  0  0  0  0
 17 15  2  0  0  0  0
 16 18  2  0  0  0  0
G   13  9
Ph
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  6  13  14  15  16  17  18
M  SBL   1  1   2
M  SMT   1 Ph
M  SBV   1   2   -0.4800   -0.4300
M  END
>  <MOL_ID>
molbank-2003-M337-s001-mod

>  <DOI>
10.3390/M337

$$$$

File : molbank-2003-M336-s001.mol

 23 25  0  0  0  0  0  0  0  0999 V2000
    8.5785   -3.7601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9020   -4.3260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5523   -4.3280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8799   -3.7647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5525   -3.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9032   -3.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6949   -2.5099    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.4456   -3.0995    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0820   -2.7845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3893   -2.7716    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3002   -2.1883    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    7.3580   -2.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0064   -3.2747    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.4559   -3.0131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6292   -1.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4417   -3.7583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4292   -2.9375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0083   -4.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0042   -4.7417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8500   -3.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2708   -2.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8458   -3.9375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4375   -2.7333    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0  0  0  0
 11  7  1  0  0  0  0
  7 12  1  0  0  0  0
 12  8  1  0  0  0  0
 10 13  1  0  0  0  0
  7 14  1  0  0  0  0
 13 14  1  0  0  0  0
  3  4  2  0  0  0  0
 11 15  1  0  0  0  0
  8 16  1  0  0  0  0
  4  5  1  0  0  0  0
 13 17  1  0  0  0  0
  2  3  1  0  0  0  0
 16 18  1  0  0  0  0
  5  6  2  0  0  0  0
 18 19  2  0  0  0  0
 18  1  1  0  0  0  0
  6  1  1  0  0  0  0
 17 20  1  0  0  0  0
  1  2  2  0  0  0  0
 20 21  1  0  0  0  0
  8  9  1  0  0  0  0
 20 22  2  0  0  0  0
  9 10  1  0  0  0  0
  6 23  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2003-M336-s001

>  <DOI>
10.3390/M336

$$$$

File : molbank-2003-M336-s001-mod.mol

 23 25  0  0  0  0  0  0  0  0999 V2000
   -0.0180    1.4735    0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2342    2.1581    0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2459    3.5375    0.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0558    4.2434    0.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1536    3.5726    0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1806    2.1918    0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1463   -4.1901   -1.4494 C   0  0  3  0  0  0  0  0  0  0  0  0
   -1.1360   -2.1586    0.0013 C   0  0  3  0  0  0  0  0  0  0  0  0
   -2.4290   -2.6890    0.6272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4627   -4.2186    0.4789 C   0  0  3  0  0  0  0  0  0  0  0  0
   -2.5174   -4.5191   -0.9766 N   0  0  3  0  0  0  0  0  0  0  0  0
   -1.0169   -2.6585   -1.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0893   -4.7677    0.9289 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.2194   -4.7488   -0.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8290   -5.9356   -1.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1558   -0.6938    0.0094 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5115   -3.9099    1.9480 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0629   -0.5975   -0.0113 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2908   -4.4932    2.8524 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9266   -3.6663    3.9400 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5031   -5.6812    2.7944 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6991    1.3509   -0.0232 Cl  0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0  0  0  0
 11  7  1  0  0  0  0
  7 12  1  0  0  0  0
 12  8  1  0  0  0  0
 10 13  1  0  0  0  0
  7 14  1  0  0  0  0
 13 14  1  0  0  0  0
  3  4  2  0  0  0  0
 11 15  1  0  0  0  0
  8 16  1  0  0  0  0
  4  5  1  0  0  0  0
 13 17  1  0  0  0  0
  2  3  1  0  0  0  0
 16 18  1  0  0  0  0
  5  6  2  0  0  0  0
 18 19  2  0  0  0  0
 18  1  1  0  0  0  0
  6  1  1  0  0  0  0
 17 20  1  0  0  0  0
  1  2  2  0  0  0  0
 20 21  1  0  0  0  0
  8  9  1  0  0  0  0
 20 22  2  0  0  0  0
  9 10  1  0  0  0  0
  6 23  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2003-M336-s001-mod

>  <DOI>
10.3390/M336

$$$$

File : molbank-2003-M335-s001.mol

 23 25  0  0  0  0  0  0  0  0999 V2000
    5.4958   -2.0292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8917   -2.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8875   -3.4458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0917   -2.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3458   -2.4409    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.2444   -3.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2391   -4.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9482   -4.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6631   -4.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6645   -3.5785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9547   -3.1678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2825   -1.5307    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.3675   -2.3408    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.8428   -1.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8572   -1.9083    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.7173   -1.0839    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    8.2249   -1.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9612   -2.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3000   -0.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3625   -3.1625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9458   -3.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9417   -4.5708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5292   -3.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  2  0  0  0  0
  2  4  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  1  5  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
 12 17  1  0  0  0  0
 17 13  1  0  0  0  0
 15  5  1  0  0  0  0
 12 18  1  0  0  0  0
  5 18  1  0  0  0  0
  9 10  1  0  0  0  0
 16 19  1  0  0  0  0
  2  3  2  0  0  0  0
 13 20  1  0  0  0  0
 10 11  2  0  0  0  0
 20 21  1  0  0  0  0
 11  6  1  0  0  0  0
 21 22  2  0  0  0  0
  1  2  1  0  0  0  0
 21 23  1  0  0  0  0
 23  6  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2003-M335-s001

>  <DOI>
10.3390/M335

$$$$

File : molbank-2003-M335-s001-mod.mol

 23 25  0  0  0  0  0  0  0  0999 V2000
   -0.0176    1.4478    0.0100 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1699    2.0734    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1921    1.4292   -0.0112 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2284    3.5792    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  3  0  0  0  0  0  0  0  0  0
   -4.3874    4.4212   -3.5381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6692    4.0435   -4.8376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3630    4.8914   -5.8856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7754    6.1171   -5.6340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4944    6.4951   -4.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7994    5.6467   -3.2865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4234   -1.3662   -1.4490 C   0  0  3  0  0  0  0  0  0  0  0  0
   -2.4680    0.8394   -0.9240 C   0  0  3  0  0  0  0  0  0  0  0  0
   -2.3859    0.4436    0.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2388   -0.5630    0.7356 C   0  0  3  0  0  0  0  0  0  0  0  0
   -1.5980   -1.7846   -0.0327 N   0  0  3  0  0  0  0  0  0  0  0  0
   -2.5840   -0.4180   -1.7903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1199   -0.5348   -1.4416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7014   -2.8993    0.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6328    1.6803   -1.1347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5569    2.5912   -2.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5506    2.6828   -2.7801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7270    3.4995   -2.3951 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  2  0  0  0  0
  2  4  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  1  5  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
 12 17  1  0  0  0  0
 17 13  1  0  0  0  0
 15  5  1  0  0  0  0
 12 18  1  0  0  0  0
  5 18  1  0  0  0  0
  9 10  1  0  0  0  0
 16 19  1  0  0  0  0
  2  3  2  0  0  0  0
 13 20  1  0  0  0  0
 10 11  2  0  0  0  0
 20 21  1  0  0  0  0
 11  6  1  0  0  0  0
 21 22  2  0  0  0  0
  1  2  1  0  0  0  0
 21 23  1  0  0  0  0
 23  6  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2003-M335-s001-mod

>  <DOI>
10.3390/M335

$$$$

File : molbank-2003-M334-s001.mol

 12 12  0  0  0  0  0  0  0  0999 V2000
   -2.2216    1.9358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9022    1.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2611    1.3768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9386    1.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2619    2.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9019    2.4892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2928    1.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0299    1.3726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6757    1.3723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0304    2.4912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9983    0.8128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3192    0.2498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  1  2  2  0  0  0  0
  4  7  1  0  0  0  0
  3  4  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  5  1  0  0  0  0
  7 10  2  0  0  0  0
  9 11  1  0  0  0  0
  2  3  1  0  0  0  0
  5  6  2  0  0  0  0
 11 12  3  0  0  0  0
G   11  9
CN
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  11  12
M  SBL   1  1   9
M  SMT   1 CN
M  SBV   1   9   -0.3200    0.5600
M  END
>  <MOL_ID>
molbank-2003-M334-s001

>  <DOI>
10.3390/M334

$$$$

File : molbank-2003-M334-s001-mod.mol

 12 12  0  0  0  0  0  0  0  0999 V2000
   -0.0167    1.3798    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1685    2.0944    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3775    1.4309   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4039    0.0343   -0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2038   -0.6805   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6957   -0.6837   -0.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7196   -2.1529   -0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8981   -2.8079   -0.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7389   -0.0585   -0.0445 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9214   -4.2397   -0.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9398   -5.3755   -0.0751 N   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  1  2  2  0  0  0  0
  4  7  1  0  0  0  0
  3  4  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  5  1  0  0  0  0
  7 10  2  0  0  0  0
  9 11  1  0  0  0  0
  2  3  1  0  0  0  0
  5  6  2  0  0  0  0
 11 12  3  0  0  0  0
G   11  9
CN
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  11  12
M  SBL   1  1   9
M  SMT   1 CN
M  SBV   1   9   -0.3200    0.5600
M  END
>  <MOL_ID>
molbank-2003-M334-s001-mod

>  <DOI>
10.3390/M334

$$$$

File : molbank-2003-M333-s001.mol

 34 37  0  0  0  0  0  0  0  0999 V2000
   -0.5341  -12.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2147  -12.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4264  -12.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7489  -12.1343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4256  -11.5762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2144  -11.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1833  -12.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3947  -12.1346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7174  -12.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3632  -12.6944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6828  -13.2541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3281  -13.2547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6519  -12.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3258  -12.1338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6816  -12.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5012  -11.5628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1470  -11.5569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1732  -11.0064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2977  -12.6946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6211  -13.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2670  -13.2530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2987  -13.8132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4648  -10.9947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5894  -12.6935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1345  -10.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4518   -9.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0983   -9.8735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4262  -10.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1070  -10.9933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2347  -12.6966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5571  -12.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2336  -11.5778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5845  -11.5805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2650  -12.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  8  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
  8  9  1  0  0  0  0
 13 19  1  0  0  0  0
  4  5  1  0  0  0  0
 19 20  1  0  0  0  0
  9 10  1  0  0  0  0
 20 21  1  0  0  0  0
  2  3  1  0  0  0  0
 20 22  2  0  0  0  0
 10 11  2  0  0  0  0
 17 23  1  0  0  0  0
  5  6  2  0  0  0  0
 21 24  1  0  0  0  0
 11 12  1  0  0  0  0
 23 25  2  0  0  0  0
  6  1  1  0  0  0  0
 25 26  1  0  0  0  0
 12 13  2  0  0  0  0
 26 27  2  0  0  0  0
  1  7  1  0  0  0  0
 27 28  1  0  0  0  0
 13 14  1  0  0  0  0
 28 29  2  0  0  0  0
 29 23  1  0  0  0  0
  1  2  2  0  0  0  0
 24 30  2  0  0  0  0
 14 15  2  0  0  0  0
 30 31  1  0  0  0  0
 15 10  1  0  0  0  0
 31 32  2  0  0  0  0
  3  4  2  0  0  0  0
 32 33  1  0  0  0  0
  7 16  1  0  0  0  0
 33 34  2  0  0  0  0
 34 24  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2003-M333-s001

>  <DOI>
10.3390/M333

$$$$

File : molbank-2003-M333-s001-mod.mol

 34 37  0  0  0  0  0  0  0  0999 V2000
    0.4040    0.5864    0.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7352    1.2951   -0.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9720    0.6823   -0.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0766   -0.6353    0.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9441   -1.3436    0.6632 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2957   -0.7369    0.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6593    1.2026    0.1531 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4277   -1.3007    0.3589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0448   -1.0914    1.7432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3959   -1.7568    1.7967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5006   -3.0743    2.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7374   -3.6870    2.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8766   -2.9784    1.8944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7681   -1.6553    1.4869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5290   -1.0467    1.4444 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7740    2.5217    0.4044 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9626    3.1360    0.2495 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8050    3.1569    0.7709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1312   -3.5966    1.9431 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2559   -4.8955    1.6061 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4754   -5.4656    1.5617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2682   -5.5524    1.3424 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9870    4.4845    0.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5231   -6.8031    1.3241 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9381    5.0255    1.6953 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9636    6.3963    1.8647 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0373    7.2289    0.7633 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0856    6.6922   -0.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0667    5.3219   -0.6844 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1991   -7.6998    2.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2488   -9.0586    2.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6207   -9.5252    0.8407 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9436   -8.6336   -0.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9014   -7.2739    0.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  8  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
  8  9  1  0  0  0  0
 13 19  1  0  0  0  0
  4  5  1  0  0  0  0
 19 20  1  0  0  0  0
  9 10  1  0  0  0  0
 20 21  1  0  0  0  0
  2  3  1  0  0  0  0
 20 22  2  0  0  0  0
 10 11  2  0  0  0  0
 17 23  1  0  0  0  0
  5  6  2  0  0  0  0
 21 24  1  0  0  0  0
 11 12  1  0  0  0  0
 23 25  2  0  0  0  0
  6  1  1  0  0  0  0
 25 26  1  0  0  0  0
 12 13  2  0  0  0  0
 26 27  2  0  0  0  0
  1  7  1  0  0  0  0
 27 28  1  0  0  0  0
 13 14  1  0  0  0  0
 28 29  2  0  0  0  0
 29 23  1  0  0  0  0
  1  2  2  0  0  0  0
 24 30  2  0  0  0  0
 14 15  2  0  0  0  0
 30 31  1  0  0  0  0
 15 10  1  0  0  0  0
 31 32  2  0  0  0  0
  3  4  2  0  0  0  0
 32 33  1  0  0  0  0
  7 16  1  0  0  0  0
 33 34  2  0  0  0  0
 34 24  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2003-M333-s001-mod

>  <DOI>
10.3390/M333

$$$$

File : molbank-2003-M332-s001.mol

 36 39  0  0  0  0  0  0  0  0999 V2000
   -0.5341  -12.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2147  -12.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4264  -12.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7489  -12.1343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4256  -11.5762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2144  -11.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1833  -12.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3947  -12.1346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7174  -12.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3632  -12.6944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6828  -13.2541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3281  -13.2547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6519  -12.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3258  -12.1338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6816  -12.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5012  -11.5628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1470  -11.5569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1732  -11.0064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2977  -12.6946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6211  -13.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2670  -13.2530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2987  -13.8132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4648  -10.9947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1106  -10.9889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5904  -13.8121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2362  -13.8115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4286  -10.4272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0716  -10.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4025  -10.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0857  -11.5384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4379  -11.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5551  -14.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1981  -14.3718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5236  -13.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2012  -13.2532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5533  -13.2509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 16 18  2  0  0  0  0
  8  9  1  0  0  0  0
 13 19  1  0  0  0  0
  4  5  1  0  0  0  0
 19 20  1  0  0  0  0
  9 10  1  0  0  0  0
 20 21  1  0  0  0  0
  2  3  1  0  0  0  0
 20 22  2  0  0  0  0
 10 11  2  0  0  0  0
 17 23  1  0  0  0  0
  5  6  2  0  0  0  0
 23 24  2  0  0  0  0
 11 12  1  0  0  0  0
 21 25  1  0  0  0  0
  6  1  1  0  0  0  0
 25 26  2  0  0  0  0
 24 27  1  0  0  0  0
 12 13  2  0  0  0  0
  1  7  1  0  0  0  0
 13 14  1  0  0  0  0
  1  2  2  0  0  0  0
 14 15  2  0  0  0  0
 24 31  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 26 32  1  0  0  0  0
 15 10  1  0  0  0  0
  3  4  2  0  0  0  0
  7 16  1  0  0  0  0
  4  8  1  0  0  0  0
 16 17  1  0  0  0  0
 26 36  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2003-M332-s001

>  <DOI>
10.3390/M332

$$$$

File : molbank-2003-M332-s001-mod.mol

 36 39  0  0  0  0  0  0  0  0999 V2000
    0.2280    1.5709   -0.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0005    2.2083   -0.3758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1649    1.4655   -0.3749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1083    0.0886   -0.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8865   -0.5491   -0.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2815    0.1880   -0.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4099    2.3202   -0.2687 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3808   -0.7188   -0.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8839   -0.8747    1.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1564   -1.6821    1.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0998   -3.0589    1.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2643   -3.8017    1.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4928   -3.1643    1.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5462   -1.7815    1.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3784   -1.0440    1.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4294    3.5527    0.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5354    4.3144    0.1789 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4488    3.9766    0.8553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6744   -3.9141    1.1825 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7716   -5.0180    1.9495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9380   -5.6866    2.0224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8065   -5.4100    2.5753 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4931    5.4188    0.6909 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5121    6.1905    0.6326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9647   -6.6765    2.7316 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0438   -7.3551    2.8427 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4806    7.5658    1.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7093    7.7167    2.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9737    7.4225    1.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9609    5.9673    0.8845 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    5.7483   -0.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0984   -8.5875    3.7181 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2995   -8.4623    4.6612 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5665   -8.2155    3.8405 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4553   -6.8794    3.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2992   -6.9418    2.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
 16 18  2  0  0  0  0
  8  9  1  0  0  0  0
 13 19  1  0  0  0  0
  4  5  1  0  0  0  0
 19 20  1  0  0  0  0
  9 10  1  0  0  0  0
 20 21  1  0  0  0  0
  2  3  1  0  0  0  0
 20 22  2  0  0  0  0
 10 11  2  0  0  0  0
 17 23  1  0  0  0  0
  5  6  2  0  0  0  0
 23 24  2  0  0  0  0
 11 12  1  0  0  0  0
 21 25  1  0  0  0  0
  6  1  1  0  0  0  0
 25 26  2  0  0  0  0
 24 27  1  0  0  0  0
 12 13  2  0  0  0  0
  1  7  1  0  0  0  0
 13 14  1  0  0  0  0
  1  2  2  0  0  0  0
 14 15  2  0  0  0  0
 24 31  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 26 32  1  0  0  0  0
 15 10  1  0  0  0  0
  3  4  2  0  0  0  0
  7 16  1  0  0  0  0
  4  8  1  0  0  0  0
 16 17  1  0  0  0  0
 26 36  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2003-M332-s001-mod

>  <DOI>
10.3390/M332

$$$$

File : molbank-2003-M331-s002.mol

 41 46  0  0  0  0  0  0  0  0999 V2000
   14.9521  -10.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9471  -11.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5017  -11.3728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0619  -11.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0638  -10.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5086  -10.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7309   -4.7299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2926   -4.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2997   -3.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7457   -3.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1834   -3.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1790   -4.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3292   -8.2542    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   14.6835   -8.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3484   -7.7163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4368   -6.5726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7561   -7.1301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3972   -7.1316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7197   -6.5760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3964   -6.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7564   -6.0192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7875   -6.5667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3655   -6.5763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6882   -7.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3340   -7.1361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6537   -7.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2989   -7.6963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6227   -7.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2966   -6.5755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6524   -6.5776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4697   -6.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7976   -5.4481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7833   -8.7083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8239   -5.9986    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.3730   -8.8346    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.5060   -5.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7081   -9.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4624   -9.9803    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.3557   -9.4381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7710   -4.8492    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8614   -5.3634    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
 21 16  1  0  0  0  0
 16 22  1  0  0  0  0
 10 11  1  0  0  0  0
  5  6  2  0  0  0  0
 19 23  1  0  0  0  0
 11 12  2  0  0  0  0
 23 24  1  0  0  0  0
 12  7  1  0  0  0  0
 24 25  1  0  0  0  0
  6  1  1  0  0  0  0
 25 26  2  0  0  0  0
  1  2  2  0  0  0  0
 26 27  1  0  0  0  0
 13 14  1  0  0  0  0
 27 28  2  0  0  0  0
  3  4  2  0  0  0  0
 28 29  1  0  0  0  0
 14 15  2  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
  7  8  2  0  0  0  0
 22 31  1  0  0  0  0
 31 32  2  0  0  0  0
 26 13  1  0  0  0  0
 16 17  2  0  0  0  0
 13 33  1  0  0  0  0
  8  9  1  0  0  0  0
 31 34  1  0  0  0  0
 17 18  1  0  0  0  0
 14 35  1  0  0  0  0
  4  5  1  0  0  0  0
 34 36  1  0  0  0  0
 18 19  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
  9 10  2  0  0  0  0
 19 20  1  0  0  0  0
 38  1  1  0  0  0  0
  6 39  1  0  0  0  0
 39 37  2  0  0  0  0
 36 40  2  0  0  0  0
  2  3  1  0  0  0  0
 20 21  2  0  0  0  0
 40  8  1  0  0  0  0
  7 41  1  0  0  0  0
 41 36  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2003-M331-s002

>  <DOI>
10.3390/M331

$$$$

File : molbank-2003-M331-s002-mod.mol

 41 46  0  0  0  0  0  0  0  0999 V2000
   -0.4633    0.7144    3.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5597    1.3728    3.7564 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5433    0.6514    4.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5164   -0.7349    4.3669 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5161   -1.4003    3.7039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5025   -0.6830    3.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7342    3.4279   -4.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1300    3.3956   -4.2131 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8523    4.5150   -4.6790 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1929    5.6037   -5.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8074    5.6227   -5.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0816    4.5419   -4.8097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6122   -3.2342    0.2965 N   0  0  3  0  0  0  0  0  0  0  0  0
   -3.6813   -2.4848    0.9197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7701   -3.0220    1.5194 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1167   -2.6705   -1.7589 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0112   -1.8703   -1.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7559   -2.4387   -1.4086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5993   -3.8031   -1.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6981   -4.6026   -1.8260 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9561   -4.0404   -1.9207 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3906   -2.0986   -1.8485 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2281   -4.4198   -1.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9551   -4.8184   -0.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5839   -5.4352    0.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4669   -4.6247    0.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2049   -5.1970    0.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0648   -6.5696    0.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1794   -7.3741    0.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4375   -6.8077    0.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5423   -0.8723   -2.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5652   -0.2274   -2.7152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3829   -2.8097   -0.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1565   -0.2035   -2.6140 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7849   -0.7267    0.8655 S   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7446    1.3555   -3.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3601   -0.3069    1.8134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8404    1.3340    2.1713 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5539   -1.1590    2.3463 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6002    2.2491   -3.6841 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1074    1.9158   -3.6352 S   0  0  0  0  0  0  0  0  0  0  0  0
 21 16  1  0  0  0  0
 16 22  1  0  0  0  0
 10 11  1  0  0  0  0
  5  6  2  0  0  0  0
 19 23  1  0  0  0  0
 11 12  2  0  0  0  0
 23 24  1  0  0  0  0
 12  7  1  0  0  0  0
 24 25  1  0  0  0  0
  6  1  1  0  0  0  0
 25 26  2  0  0  0  0
  1  2  2  0  0  0  0
 26 27  1  0  0  0  0
 13 14  1  0  0  0  0
 27 28  2  0  0  0  0
  3  4  2  0  0  0  0
 28 29  1  0  0  0  0
 14 15  2  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
  7  8  2  0  0  0  0
 22 31  1  0  0  0  0
 31 32  2  0  0  0  0
 26 13  1  0  0  0  0
 16 17  2  0  0  0  0
 13 33  1  0  0  0  0
  8  9  1  0  0  0  0
 31 34  1  0  0  0  0
 17 18  1  0  0  0  0
 14 35  1  0  0  0  0
  4  5  1  0  0  0  0
 34 36  1  0  0  0  0
 18 19  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
  9 10  2  0  0  0  0
 19 20  1  0  0  0  0
 38  1  1  0  0  0  0
  6 39  1  0  0  0  0
 39 37  2  0  0  0  0
 36 40  2  0  0  0  0
  2  3  1  0  0  0  0
 20 21  2  0  0  0  0
 40  8  1  0  0  0  0
  7 41  1  0  0  0  0
 41 36  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2003-M331-s002-mod

>  <DOI>
10.3390/M331

$$$$

File : molbank-2003-M331-s001.mol

 40 45  0  0  0  0  0  0  0  0999 V2000
    5.5604   -8.5241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5554   -9.1685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1101   -9.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6702   -9.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6721   -8.5284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1170   -8.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4857   -3.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9240   -3.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9169   -3.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4710   -2.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0333   -3.0089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0376   -3.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7841   -5.8226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4647   -6.3801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1764   -6.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4989   -5.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1756   -5.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4644   -5.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4333   -5.8167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1447   -5.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4674   -6.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1132   -6.3861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4328   -6.9458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -6.9463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4019   -6.3868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0758   -5.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4316   -5.8276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7512   -5.2545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3970   -5.2486    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0477   -6.3862    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3711   -6.9453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0487   -7.5048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4232   -4.6981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7148   -4.6864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4484   -4.0959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3580   -4.6102    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0170   -6.9447    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3404   -7.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0821   -8.0930    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9866   -7.5697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 16 20  1  0  0  0  0
  2  3  1  0  0  0  0
 20 21  1  0  0  0  0
 10 11  1  0  0  0  0
 21 22  1  0  0  0  0
  5  6  2  0  0  0  0
 22 23  2  0  0  0  0
 11 12  2  0  0  0  0
 23 24  1  0  0  0  0
 12  7  1  0  0  0  0
 24 25  2  0  0  0  0
  6  1  1  0  0  0  0
 25 26  1  0  0  0  0
  1  2  2  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 13 14  2  0  0  0  0
 19 28  1  0  0  0  0
  3  4  2  0  0  0  0
 28 29  1  0  0  0  0
 14 15  1  0  0  0  0
 25 30  1  0  0  0  0
  7  8  2  0  0  0  0
 30 31  1  0  0  0  0
 15 16  2  0  0  0  0
 31 32  2  0  0  0  0
 28 33  2  0  0  0  0
 16 17  1  0  0  0  0
 29 34  1  0  0  0  0
 34 35  2  0  0  0  0
  8  9  1  0  0  0  0
 17 18  2  0  0  0  0
 35  8  1  0  0  0  0
  7 36  1  0  0  0  0
 36 34  1  0  0  0  0
 18 13  1  0  0  0  0
 31 37  1  0  0  0  0
 13 19  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
  4  5  1  0  0  0  0
  9 10  2  0  0  0  0
 39  1  1  0  0  0  0
  6 40  1  0  0  0  0
 40 38  2  0  0  0  0
M  END
>  <MOL_ID>
molbank-2003-M331-s001

>  <DOI>
10.3390/M331

$$$$

File : molbank-2003-M331-s001-mod.mol

 40 45  0  0  0  0  0  0  0  0999 V2000
   -8.5278    1.8749    2.4487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6257    2.3275    3.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5095    1.4273    3.7286 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3073    0.0653    3.5608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2311   -0.3985    2.8474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3121    0.5046    2.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0717  -15.2040   -5.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6443  -16.5121   -5.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4094  -17.5775   -5.5916 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5438  -17.3268   -6.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9567  -16.0242   -6.5597 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2251  -14.9684   -6.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7763  -11.5976   -2.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0453  -11.0335   -2.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1888   -9.6600   -2.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0705   -8.8466   -2.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8056   -9.4052   -2.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6553  -10.7780   -2.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6275  -12.9888   -2.2179 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2308   -7.3483   -2.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2881   -6.8601   -0.7028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4483   -5.3617   -0.6835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7133   -4.8032   -0.6789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8635   -3.4304   -0.6608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7425   -2.6108   -0.6472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4735   -3.1749   -0.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3301   -4.5485   -0.6647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6063  -13.5517   -2.8936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4878  -15.3059   -3.0104 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8913   -1.2196   -0.6293 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9143   -0.6599    0.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7552   -1.3651    0.5700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7667  -12.8491   -3.4227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0164  -15.4500   -3.9689 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5144  -16.5642   -4.3389 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9322  -14.0937   -4.5618 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0332    1.0936    0.1712 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5071    1.2332    1.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2327    2.7511    1.6367 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2091    0.2373    1.5457 N   0  0  0  0  0  0  0  0  0  0  0  0
 16 20  1  0  0  0  0
  2  3  1  0  0  0  0
 20 21  1  0  0  0  0
 10 11  1  0  0  0  0
 21 22  1  0  0  0  0
  5  6  2  0  0  0  0
 22 23  2  0  0  0  0
 11 12  2  0  0  0  0
 23 24  1  0  0  0  0
 12  7  1  0  0  0  0
 24 25  2  0  0  0  0
  6  1  1  0  0  0  0
 25 26  1  0  0  0  0
  1  2  2  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 13 14  2  0  0  0  0
 19 28  1  0  0  0  0
  3  4  2  0  0  0  0
 28 29  1  0  0  0  0
 14 15  1  0  0  0  0
 25 30  1  0  0  0  0
  7  8  2  0  0  0  0
 30 31  1  0  0  0  0
 15 16  2  0  0  0  0
 31 32  2  0  0  0  0
 28 33  2  0  0  0  0
 16 17  1  0  0  0  0
 29 34  1  0  0  0  0
 34 35  2  0  0  0  0
  8  9  1  0  0  0  0
 17 18  2  0  0  0  0
 35  8  1  0  0  0  0
  7 36  1  0  0  0  0
 36 34  1  0  0  0  0
 18 13  1  0  0  0  0
 31 37  1  0  0  0  0
 13 19  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
  4  5  1  0  0  0  0
  9 10  2  0  0  0  0
 39  1  1  0  0  0  0
  6 40  1  0  0  0  0
 40 38  2  0  0  0  0
M  END
>  <MOL_ID>
molbank-2003-M331-s001-mod

>  <DOI>
10.3390/M331

$$$$

File : molbank-2003-M330-s002.mol

 37 40  0  0  0  0  0  0  0  0999 V2000
    2.8917   -5.8417    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    2.2460   -5.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9355   -6.4221    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.9109   -5.3038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3054   -6.9447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1296   -7.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2858   -6.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5361   -7.8199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8574   -6.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9710   -7.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9418   -6.8351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007   -4.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3186   -4.7176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9597   -4.7191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822   -4.1635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9589   -3.6054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3189   -3.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6500   -4.1542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9280   -4.1638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2507   -4.7233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8965   -4.7236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2162   -5.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8614   -5.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1852   -4.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8591   -4.1630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2149   -4.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9678   -3.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6136   -3.5861    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   -0.6399   -3.0356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9027   -4.1617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5348   -4.3014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8941   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0377   -3.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5238   -2.8518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0310   -3.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5060   -4.6713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3458   -6.2958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  5  1  0  0  0  0
 15 19  1  0  0  0  0
  8 10  1  0  0  0  0
 19 20  1  0  0  0  0
  9 10  1  0  0  0  0
 20 21  1  0  0  0  0
  2  3  1  0  0  0  0
 21 22  2  0  0  0  0
  5 11  2  0  0  0  0
 22 23  1  0  0  0  0
  5  6  1  0  0  0  0
 23 24  2  0  0  0  0
  1  2  1  0  0  0  0
 24 25  1  0  0  0  0
 12 13  2  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
  3  7  1  0  0  0  0
 18 27  1  0  0  0  0
 13 14  1  0  0  0  0
 27 28  1  0  0  0  0
  2  4  2  0  0  0  0
 27 29  2  0  0  0  0
 14 15  2  0  0  0  0
 28 30  1  0  0  0  0
  6  8  1  0  0  0  0
 30 31  1  0  0  0  0
 15 16  1  0  0  0  0
 28 32  1  0  0  0  0
 31 33  1  0  0  0  0
 16 17  2  0  0  0  0
 32 34  1  0  0  0  0
 17 12  1  0  0  0  0
 33 35  1  0  0  0  0
 34 35  1  0  0  0  0
 12 18  1  0  0  0  0
 30 36  2  0  0  0  0
 22  1  1  0  0  0  0
  7  9  1  0  0  0  0
  1 37  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2003-M330-s002

>  <DOI>
10.3390/M330

$$$$

File : molbank-2003-M330-s002-mod.mol

 37 40  0  0  0  0  0  0  0  0999 V2000
   -0.4858    0.8845    1.0733 N   0  0  3  0  0  0  0  0  0  0  0  0
   -0.6495   -0.2126    1.8387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8891   -0.6204    2.1757 N   0  0  3  0  0  0  0  0  0  0  0  0
    0.3208   -0.8343    2.2251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0442   -1.6446    3.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4323   -2.1149    3.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0630    0.0712    1.6189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0596   -2.8074    2.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7333   -0.8480    0.5960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7118   -1.7923    1.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0704   -2.2012    3.4762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1054    6.6776    1.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2604    5.3115    1.7042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1479    4.5005    1.8138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8807    5.0474    1.7289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7230    6.4073    1.5340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8315    7.2237    1.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2306    7.5012    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6689    4.1596    1.8494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2664    3.6549    0.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9454    2.7672    0.5828 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7928    1.4199    0.8822 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9121    0.6049    0.9919 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1726    1.1364    0.8032 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3211    2.4788    0.5051 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2086    3.2916    0.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1533    8.8012    1.7383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2708    9.5529    1.7885 N   0  0  3  0  0  0  0  0  0  0  0  0
   -4.0757    9.2956    2.0060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1765   10.8673    1.9944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4260   11.7203    2.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5872    8.9190    1.6097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1609   11.4072    3.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3063    8.8948    2.9598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0591   10.1948    3.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0868   11.3808    2.1309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2539    1.3007    0.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  5  1  0  0  0  0
 15 19  1  0  0  0  0
  8 10  1  0  0  0  0
 19 20  1  0  0  0  0
  9 10  1  0  0  0  0
 20 21  1  0  0  0  0
  2  3  1  0  0  0  0
 21 22  2  0  0  0  0
  5 11  2  0  0  0  0
 22 23  1  0  0  0  0
  5  6  1  0  0  0  0
 23 24  2  0  0  0  0
  1  2  1  0  0  0  0
 24 25  1  0  0  0  0
 12 13  2  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
  3  7  1  0  0  0  0
 18 27  1  0  0  0  0
 13 14  1  0  0  0  0
 27 28  1  0  0  0  0
  2  4  2  0  0  0  0
 27 29  2  0  0  0  0
 14 15  2  0  0  0  0
 28 30  1  0  0  0  0
  6  8  1  0  0  0  0
 30 31  1  0  0  0  0
 15 16  1  0  0  0  0
 28 32  1  0  0  0  0
 31 33  1  0  0  0  0
 16 17  2  0  0  0  0
 32 34  1  0  0  0  0
 17 12  1  0  0  0  0
 33 35  1  0  0  0  0
 34 35  1  0  0  0  0
 12 18  1  0  0  0  0
 30 36  2  0  0  0  0
 22  1  1  0  0  0  0
  7  9  1  0  0  0  0
  1 37  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2003-M330-s002-mod

>  <DOI>
10.3390/M330

$$$$

File : molbank-2003-M330-s001.mol

 36 39  0  0  0  0  0  0  0  0999 V2000
   -0.7007    0.7149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3814    0.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2597    0.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5822    0.7115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2589    1.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3811    1.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3500    0.7208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2280    0.7112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5507    0.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1965    0.1514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5162   -0.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1614   -0.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4852    0.1507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1591    0.7120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5149    0.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6678    1.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3136    1.2889    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   -1.3399    1.8394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6027    0.7133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2348    0.5736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5941    1.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7377    0.9772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2238    2.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7310    1.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2060    0.2037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1311    0.1513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4545   -0.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1003   -0.4072    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.1320   -0.9673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3801    0.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0108    0.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3830   -0.9931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5177   -0.0840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0142   -1.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5174   -0.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9776    0.6737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 16 18  2  0  0  0  0
  8  9  1  0  0  0  0
 17 19  1  0  0  0  0
  4  5  1  0  0  0  0
 19 20  1  0  0  0  0
  9 10  1  0  0  0  0
 17 21  1  0  0  0  0
  2  3  1  0  0  0  0
 20 22  1  0  0  0  0
 10 11  2  0  0  0  0
 21 23  1  0  0  0  0
  5  6  2  0  0  0  0
 22 24  1  0  0  0  0
 23 24  1  0  0  0  0
 11 12  1  0  0  0  0
 19 25  2  0  0  0  0
  6  1  1  0  0  0  0
 13 26  1  0  0  0  0
 12 13  2  0  0  0  0
 26 27  1  0  0  0  0
  1  7  1  0  0  0  0
 27 28  1  0  0  0  0
 13 14  1  0  0  0  0
 27 29  2  0  0  0  0
  1  2  2  0  0  0  0
 28 30  1  0  0  0  0
 14 15  2  0  0  0  0
 30 31  1  0  0  0  0
 15 10  1  0  0  0  0
 28 32  1  0  0  0  0
  3  4  2  0  0  0  0
 31 33  1  0  0  0  0
  7 16  1  0  0  0  0
 32 34  1  0  0  0  0
  4  8  1  0  0  0  0
 33 35  1  0  0  0  0
 34 35  1  0  0  0  0
 16 17  1  0  0  0  0
 30 36  2  0  0  0  0
M  END
>  <MOL_ID>
molbank-2003-M330-s001

>  <DOI>
10.3390/M330

$$$$

File : molbank-2003-M330-s001-mod.mol

 36 39  0  0  0  0  0  0  0  0999 V2000
    0.1276    1.0559    1.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7619    1.0812    2.4532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9829    0.4445    2.3471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3199   -0.2180    1.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4363   -0.2454    0.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2141    0.3901    0.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3631    1.7049    1.4892 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6527   -0.9125    1.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5164   -2.3584    1.5507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8491   -3.0529    1.4388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1857   -3.7162    0.2730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4066   -4.3532    0.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2962   -4.3276    1.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9550   -3.6610    2.4026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7304   -3.0303    2.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4842    2.8068    2.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6444    3.4923    2.2719 N   0  0  3  0  0  0  0  0  0  0  0  0
    0.5470    3.1822    2.9326 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7200    4.6517    2.9269 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0186    5.4300    2.9516 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8218    2.9538    1.5716 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2586    6.0183    1.5590 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0801    3.8019    0.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9422    5.0057    0.6583 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7455    5.0840    3.5043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5341   -4.9717    1.1289 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6484   -4.3685    1.5882 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8074   -5.0533    1.6533 N   0  0  3  0  0  0  0  0  0  0  0  0
   -9.6081   -3.2069    1.9436 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9317   -4.4222    1.9944 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2382   -5.1832    2.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8253   -6.4918    1.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1910   -6.0978    3.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0274   -7.2720    2.6420 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5065   -7.4107    2.9685 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9076   -3.2352    2.2399 O   0  0  0  0  0  0  0  0  0  0  0  0
 16 18  2  0  0  0  0
  8  9  1  0  0  0  0
 17 19  1  0  0  0  0
  4  5  1  0  0  0  0
 19 20  1  0  0  0  0
  9 10  1  0  0  0  0
 17 21  1  0  0  0  0
  2  3  1  0  0  0  0
 20 22  1  0  0  0  0
 10 11  2  0  0  0  0
 21 23  1  0  0  0  0
  5  6  2  0  0  0  0
 22 24  1  0  0  0  0
 23 24  1  0  0  0  0
 11 12  1  0  0  0  0
 19 25  2  0  0  0  0
  6  1  1  0  0  0  0
 13 26  1  0  0  0  0
 12 13  2  0  0  0  0
 26 27  1  0  0  0  0
  1  7  1  0  0  0  0
 27 28  1  0  0  0  0
 13 14  1  0  0  0  0
 27 29  2  0  0  0  0
  1  2  2  0  0  0  0
 28 30  1  0  0  0  0
 14 15  2  0  0  0  0
 30 31  1  0  0  0  0
 15 10  1  0  0  0  0
 28 32  1  0  0  0  0
  3  4  2  0  0  0  0
 31 33  1  0  0  0  0
  7 16  1  0  0  0  0
 32 34  1  0  0  0  0
  4  8  1  0  0  0  0
 33 35  1  0  0  0  0
 34 35  1  0  0  0  0
 16 17  1  0  0  0  0
 30 36  2  0  0  0  0
M  END
>  <MOL_ID>
molbank-2003-M330-s001-mod

>  <DOI>
10.3390/M330

$$$$

File : molbank-2003-M329-s001.mol

 63 73  0  0  0  0  0  0  0  0999 V2000
    6.8152   -4.5080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3266   -5.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3761   -5.4222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9029   -4.5177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3771   -3.5936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3296   -3.5949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1130   -6.4511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2080   -6.9655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0236   -6.9711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2263   -5.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7602   -4.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2263   -3.5801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7602   -2.6727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2276   -1.9785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1260   -2.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3032   -6.4511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2549   -5.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7341   -4.4851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7416   -6.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2549   -3.5671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3161   -2.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4008   -2.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3161   -5.3965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1383   -5.4021    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    2.3161   -3.5726    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.1310   -3.5726    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2471   -4.4691    0.0000 Zn  0  0  0  0  0  0  0  0  0  0  0  0
    5.7602   -6.3274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0310   -1.9785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7341   -2.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3916   -6.9719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9177   -6.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4360   -7.4147    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    8.4694  -10.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6508   -9.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2947   -9.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4619   -8.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6446   -8.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4610  -11.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2879   -8.8035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4451   -7.4147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4510   -7.4051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2244   -0.9299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1243   -0.4079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2293    1.1640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3122    0.6392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1241    0.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3096   -0.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3274   -4.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8484   -3.5649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4194   -4.4851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9004   -5.3947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8978   -3.5649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8412   -5.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1980   -8.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2797   -8.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1811  -10.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0916   -9.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2668   -9.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1008   -8.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9529   -4.5176    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.4716   -5.4280    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.4711   -3.5940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 21 22  2  0  0  0  0
 10 11  2  0  0  0  0
  1 11  1  0  0  0  0
 23 16  2  0  0  0  0
  7 24  1  0  0  0  0
 21 25  1  0  0  0  0
 12 11  1  0  0  0  0
  5  6  2  0  0  0  0
 26 15  1  0  0  0  0
 17 23  1  0  0  0  0
 25 20  1  0  0  0  0
 24 10  1  0  0  0  0
 12 26  2  0  0  0  0
  6  1  1  0  0  0  0
 24 27  1  0  0  0  0
 25 27  1  0  0  0  0
 12 13  1  0  0  0  0
  9 28  2  0  0  0  0
 14 15  2  0  0  0  0
 13 29  2  0  0  0  0
  7  8  2  0  0  0  0
 22 30  1  0  0  0  0
  1  2  2  0  0  0  0
 19 31  2  0  0  0  0
  4 61  1  0  0  0  0
 14 43  1  0  0  0  0
  3 32  1  0  0  0  0
 32 33  1  0  0  0  0
 15 29  1  0  0  0  0
 33 37  1  0  0  0  0
 16 31  1  0  0  0  0
  3  4  2  0  0  0  0
 35 34  2  0  0  0  0
 16  8  1  0  0  0  0
 34 36  1  0  0  0  0
 36 40  2  0  0  0  0
 17 18  2  0  0  0  0
 40 37  1  0  0  0  0
 43 44  2  0  0  0  0
 45 46  1  0  0  0  0
 43 48  1  0  0  0  0
 44 47  1  0  0  0  0
 47 45  2  0  0  0  0
 46 48  2  0  0  0  0
 37 38  2  0  0  0  0
 38 35  1  0  0  0  0
 34 39  1  0  0  0  0
  7  9  1  0  0  0  0
  8 55  1  0  0  0  0
 17 19  1  0  0  0  0
 49 50  2  0  0  0  0
 51 52  1  0  0  0  0
 49 54  1  0  0  0  0
 50 53  1  0  0  0  0
 53 51  2  0  0  0  0
 52 54  2  0  0  0  0
 33 41  2  0  0  0  0
 18 49  1  0  0  0  0
 33 42  2  0  0  0  0
 20 30  2  0  0  0  0
 10 28  1  0  0  0  0
 20 18  1  0  0  0  0
 55 56  2  0  0  0  0
 57 58  1  0  0  0  0
 55 60  1  0  0  0  0
 56 59  1  0  0  0  0
 59 57  2  0  0  0  0
 58 60  2  0  0  0  0
 21 14  1  0  0  0  0
  4  5  1  0  0  0  0
  2  3  1  0  0  0  0
 61 62  1  0  0  0  0
 61 63  2  0  0  0  0
M  CHG  2  61   1  62  -1
M  END
>  <MOL_ID>
molbank-2003-M329-s001

>  <DOI>
10.3390/M329

$$$$

File : molbank-2003-M329-s001-mod.mol

 63 73  0  0  0  0  0  0  0  0999 V2000
    0.0064    1.4902   -0.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2164    2.1146    0.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2498    3.4662    0.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0799    4.2079    0.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1332    3.5992    0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1863    2.2481   -0.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2423   -2.5648    1.6337 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1061   -3.8270    2.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8295   -1.4442    2.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7477   -0.8556    0.3793 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0522    0.0507   -0.5315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5734   -0.4881   -1.7237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4895    0.1278   -2.6054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4655   -2.9381   -4.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8158   -1.8370   -3.4082 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7522   -5.0265    1.6331 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7345   -6.3373   -0.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0145   -6.7209   -1.4740 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4969   -7.1534    1.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0166   -5.6983   -2.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3610   -4.0294   -3.7644 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9316   -4.9732   -4.6231 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6794   -5.0563    0.2908 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8336   -2.2230    0.3731 N   0  0  3  0  0  0  0  0  0  0  0  0
    0.6210   -4.3897   -2.4705 N   0  0  3  0  0  0  0  0  0  0  0  0
   -0.3524   -1.7382   -2.1573 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5303   -3.3318   -1.0141 Zn  0  0  0  0  0  0  0  0  0  0  0  0
    1.5328   -0.3659    1.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6339   -0.7134   -3.6682 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3534   -6.0247   -3.8399 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5069   -6.3289    2.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5630    4.1399    0.6044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4096    4.5439   -0.9482 S   0  0  3  0  0  0  0  0  0  0  0  0
   -7.2653    6.5288    0.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2195    5.1589    0.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1335    7.2924    0.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9103    5.3165   -0.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0421    4.5528   -0.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5505    7.1903    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9561    6.6863   -0.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7090    5.5634   -1.6475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8311    3.3588   -1.6094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9379   -2.9722   -5.6784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5054   -2.0022   -6.5938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8271   -3.0371   -8.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2556   -4.0028   -7.4061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9526   -2.0423   -7.8961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8188   -3.9784   -6.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2691   -8.1294   -1.8169 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2550   -9.0861   -1.6675 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7451  -10.7794   -2.4732 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7531   -9.8410   -2.6240 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5006  -10.4011   -1.9963 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5255   -8.5216   -2.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3272   -3.8613    3.8138 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2694   -4.1689    4.6812 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7442   -3.9255    6.5527 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7968   -3.6266    5.7029 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4860   -4.1987    6.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5987   -3.5923    4.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1261    5.6595    0.5723 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.1330    6.3855    0.1322 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.8397    6.2252    1.2663 O   0  0  0  0  0  0  0  0  0  0  0  0
 21 22  2  0  0  0  0
 10 11  2  0  0  0  0
  1 11  1  0  0  0  0
 23 16  2  0  0  0  0
  7 24  1  0  0  0  0
 21 25  1  0  0  0  0
 12 11  1  0  0  0  0
  5  6  2  0  0  0  0
 26 15  1  0  0  0  0
 17 23  1  0  0  0  0
 25 20  1  0  0  0  0
 24 10  1  0  0  0  0
 12 26  2  0  0  0  0
  6  1  1  0  0  0  0
 24 27  1  0  0  0  0
 25 27  1  0  0  0  0
 12 13  1  0  0  0  0
  9 28  2  0  0  0  0
 14 15  2  0  0  0  0
 13 29  2  0  0  0  0
  7  8  2  0  0  0  0
 22 30  1  0  0  0  0
  1  2  2  0  0  0  0
 19 31  2  0  0  0  0
  4 61  1  0  0  0  0
 14 43  1  0  0  0  0
  3 32  1  0  0  0  0
 32 33  1  0  0  0  0
 15 29  1  0  0  0  0
 33 37  1  0  0  0  0
 16 31  1  0  0  0  0
  3  4  2  0  0  0  0
 35 34  2  0  0  0  0
 16  8  1  0  0  0  0
 34 36  1  0  0  0  0
 36 40  2  0  0  0  0
 17 18  2  0  0  0  0
 40 37  1  0  0  0  0
 43 44  2  0  0  0  0
 45 46  1  0  0  0  0
 43 48  1  0  0  0  0
 44 47  1  0  0  0  0
 47 45  2  0  0  0  0
 46 48  2  0  0  0  0
 37 38  2  0  0  0  0
 38 35  1  0  0  0  0
 34 39  1  0  0  0  0
  7  9  1  0  0  0  0
  8 55  1  0  0  0  0
 17 19  1  0  0  0  0
 49 50  2  0  0  0  0
 51 52  1  0  0  0  0
 49 54  1  0  0  0  0
 50 53  1  0  0  0  0
 53 51  2  0  0  0  0
 52 54  2  0  0  0  0
 33 41  2  0  0  0  0
 18 49  1  0  0  0  0
 33 42  2  0  0  0  0
 20 30  2  0  0  0  0
 10 28  1  0  0  0  0
 20 18  1  0  0  0  0
 55 56  2  0  0  0  0
 57 58  1  0  0  0  0
 55 60  1  0  0  0  0
 56 59  1  0  0  0  0
 59 57  2  0  0  0  0
 58 60  2  0  0  0  0
 21 14  1  0  0  0  0
  4  5  1  0  0  0  0
  2  3  1  0  0  0  0
 61 62  1  0  0  0  0
 61 63  2  0  0  0  0
M  CHG  2  61   1  62  -1
M  END
>  <MOL_ID>
molbank-2003-M329-s001-mod

>  <DOI>
10.3390/M329

$$$$

File : molbank-2003-M328-s001.mol

 51 56  0  0  0  0  0  0  0  0999 V2000
    9.6333   -5.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9250   -5.6458    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9250   -6.5208    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6333   -6.9375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3833   -6.5208    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.3833   -5.6458    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0917   -6.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8000   -6.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8000   -5.6458    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0917   -5.2292    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.5500   -5.2292    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5500   -4.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8000   -3.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0917   -4.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -5.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9667   -5.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9667   -4.3958    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2583   -3.9792    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.7167   -3.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7167   -3.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9667   -2.7708    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2583   -3.1458    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0917   -7.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1750   -7.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5500   -2.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9667   -1.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3417   -5.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8000   -4.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5500   -6.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -4.8125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9667   -5.2292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4250   -7.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4667   -8.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1750   -8.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7167   -8.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6750   -7.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0500   -7.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0917   -6.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5083   -6.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2583   -6.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0917   -5.8125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0917   -7.0208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6333   -6.1875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7042   -8.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9250   -7.6458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -2.2292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6750   -4.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6750   -5.3958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1750   -4.5208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1750   -9.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6333   -9.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0  0  0  0
  4 24  1  6  0  0  0
  1  6  1  0  0  0  0
 22 25  1  1  0  0  0
 21 26  1  6  0  0  0
  9 11  1  0  0  0  0
  6 27  1  1  0  0  0
 11 12  1  0  0  0  0
  9 28  1  1  0  0  0
 12 13  2  0  0  0  0
 11 29  1  6  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  7  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 32 37  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 12 18  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
 17 19  1  0  0  0  0
 17 47  1  1  0  0  0
 18 30  1  1  0  0  0
  2 31  1  6  0  0  0
  3 42  1  1  0  0  0
 38 41  2  0  0  0  0
 39 40  2  0  0  0  0
 40 45  1  0  0  0  0
 39 43  1  0  0  0  0
 36 39  1  0  0  0  0
 19 20  1  0  0  0  0
 22 46  1  6  0  0  0
 38 42  1  0  0  0  0
 33 44  1  0  0  0  0
 34 50  1  0  0  0  0
 38 40  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 18 22  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
  4  5  1  0  0  0  0
  4 23  1  1  0  0  0
 50 51  1  0  0  0  0
G   47 17
COOH
G   50 34
OCH3
M  STY  2   1 SUP   2 SUP
M  SLB  2   1   1   2   2
M  SAL   1  3  47  48  49
M  SBL   1  1  34
M  SMT   1 COOH
M  SBV   1  34   -0.7100    0.4200
M  SAL   2  2  50  51
M  SBL   2  1  47
M  SMT   2 OCH3
M  SBV   2  47    0.0000    0.5800
M  END
>  <MOL_ID>
molbank-2003-M328-s001

>  <DOI>
10.3390/M328

$$$$

File : molbank-2003-M328-s001-mod.mol

 51 56  0  0  0  0  0  0  0  0999 V2000
    0.7919    0.5478    0.5618 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1611    1.2132    0.4393 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9020    1.1116    1.7697 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0900   -0.3513    2.1869 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7742   -1.0983    2.1510 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.9647   -0.9514    0.8674 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9196   -2.5801    2.4909 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5214   -3.1023    2.8612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4458   -2.9406    1.6951 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4307   -1.5354    1.1120 C   0  0  3  0  0  0  0  0  0  0  0  0
   -1.8781   -3.2753    2.1474 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8766   -2.9282    1.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6017   -2.1343    0.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2593   -1.5123   -0.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9767   -4.7260    2.5957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4293   -5.1808    2.7565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1950   -4.9960    1.4533 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2745   -3.5159    1.0909 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5820   -5.6301    1.5301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5198   -4.8204    2.4214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6387   -3.4009    1.8627 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2512   -2.7401    1.9514 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1846   -1.0051    1.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5888   -0.3195    3.6526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3796   -1.2985    1.4446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6331   -2.5986    2.7002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6400   -1.5995   -0.3342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0706   -3.9659    0.6116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1718   -2.3950    3.3712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6484   -3.4638    0.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9729    2.5995    0.1176 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2150    5.7162    1.5318 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2934    7.0694    1.8321 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1534    7.7663    2.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9423    7.1112    2.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8622    5.7464    2.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0105    5.0542    1.6276 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2604    3.0472    1.9393 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5762    5.0428    2.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5012    3.7260    1.8395 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2634    3.6506    2.2883 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1855    1.7320    1.6473 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6910    5.5785    2.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4836    7.7164    1.7359 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3863    3.1903    1.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8841   -2.7155    3.3286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4495   -5.7112    0.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0478   -5.0890   -0.6151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2372   -7.0344    0.4161 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2352    9.0916    2.5267 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0286    9.7422    2.9303 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0  0  0  0
  4 24  1  0  0  0  0
  1  6  1  0  0  0  0
 22 25  1  0  0  0  0
 21 26  1  0  0  0  0
  9 11  1  0  0  0  0
  6 27  1  0  0  0  0
 11 12  1  0  0  0  0
  9 28  1  0  0  0  0
 12 13  2  0  0  0  0
 11 29  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  7  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 32 37  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 12 18  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
 17 19  1  0  0  0  0
 17 47  1  0  0  0  0
 18 30  1  0  0  0  0
  2 31  1  0  0  0  0
  3 42  1  0  0  0  0
 38 41  2  0  0  0  0
 39 40  2  0  0  0  0
 40 45  1  0  0  0  0
 39 43  1  0  0  0  0
 36 39  1  0  0  0  0
 19 20  1  0  0  0  0
 22 46  1  0  0  0  0
 38 42  1  0  0  0  0
 33 44  1  0  0  0  0
 34 50  1  0  0  0  0
 38 40  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 18 22  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
  4  5  1  0  0  0  0
  4 23  1  0  0  0  0
 50 51  1  0  0  0  0
G   47 17
COOH
G   50 34
OCH3
M  STY  2   1 SUP   2 SUP
M  SLB  2   1   1   2   2
M  SAL   1  3  47  48  49
M  SBL   1  1  34
M  SMT   1 COOH
M  SBV   1  34   -0.7100    0.4200
M  SAL   2  2  50  51
M  SBL   2  1  47
M  SMT   2 OCH3
M  SBV   2  47    0.0000    0.5800
M  END
>  <MOL_ID>
molbank-2003-M328-s001-mod

>  <DOI>
10.3390/M328

$$$$

File : molbank-2003-M327-s001.mol

 40 45  0  0  0  0  0  0  0  0999 V2000
    6.9292   -6.9458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1375   -7.4458    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1375   -8.3625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9292   -8.8208    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7208   -8.3625    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7208   -7.4458    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5542   -8.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3458   -8.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3458   -7.4458    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5542   -6.9458    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.1375   -6.9458    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1375   -6.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3458   -5.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5542   -6.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9292   -7.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7208   -6.9458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7208   -6.0292    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9292   -5.6125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5125   -5.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5125   -4.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7208   -4.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9292   -4.6958    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7625   -6.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3458   -6.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7625   -9.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4292   -9.2375    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7208   -8.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3458   -8.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9292   -6.4042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7208   -3.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2625   -4.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9292   -3.8625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5542   -9.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5958   -9.9875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2625   -9.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3875   -7.1958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1375   -8.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4292   -6.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4292   -7.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3875   -5.9042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 18 22  1  0  0  0  0
  4  5  1  0  0  0  0
  6 23  1  1  0  0  0
  5  6  1  0  0  0  0
  9 24  1  1  0  0  0
  1  6  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 12 13  2  0  0  0  0
 18 29  1  1  0  0  0
 17 38  1  1  0  0  0
 13 14  1  0  0  0  0
 21 30  1  6  0  0  0
 10 14  1  0  0  0  0
 22 31  1  1  0  0  0
  1  2  1  0  0  0  0
 22 32  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4 33  1  1  0  0  0
 26 34  1  0  0  0  0
  5  7  1  0  0  0  0
 11 15  1  0  0  0  0
  4 35  1  6  0  0  0
 34 35  1  0  0  0  0
  3 28  1  6  0  0  0
  2 36  1  6  0  0  0
 15 16  1  0  0  0  0
 11 37  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 12 18  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
G   38 17
COOH
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  38  39  40
M  SBL   1  1  22
M  SMT   1 COOH
M  SBV   1  22   -0.7000    0.4200
M  END
>  <MOL_ID>
molbank-2003-M327-s001

>  <DOI>
10.3390/M327

$$$$

File : molbank-2003-M327-s001-mod.mol

 40 45  0  0  0  0  0  0  0  0999 V2000
    0.7623    0.5154    0.5406 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    1.1342    0.4292 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8872    0.9826    1.7654 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0377   -0.4973    2.1284 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6969   -1.2003    2.0823 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.8854   -0.9956    0.8091 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7974   -2.6944    2.3844 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3847   -3.1831    2.7450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5780   -2.9671    1.5823 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5259   -1.5433    1.0486 C   0  0  3  0  0  0  0  0  0  0  0  0
   -2.0180   -3.2893    2.0196 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0109   -2.8640    0.9816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7213   -2.0330    0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3622   -1.4425   -0.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1519   -4.7572    2.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6139   -5.1906    2.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3754   -4.9166    1.2410 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4236   -3.4166    0.9623 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7779   -5.5215    1.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6952   -4.7432    2.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7800   -3.2906    1.7521 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3773   -2.6713    1.8739 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5289   -1.6328   -0.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2192   -3.9629    0.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9240    2.3165    4.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6029    1.5669    4.1015 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.5574    2.1901    5.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1448    1.6782    2.7601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8008   -3.2956   -0.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7504   -2.5149    2.6414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4691   -1.1984    1.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0071   -2.7372    3.2489 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0881   -1.1526    1.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7623    0.1923    4.4461 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827   -0.5704    3.5727 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0200    2.5330    0.1401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2873   -2.4638    3.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6473   -5.5850    0.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2269   -4.9190   -0.8283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4708   -6.9156    0.0868 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 18 22  1  0  0  0  0
  4  5  1  0  0  0  0
  6 23  1  0  0  0  0
  5  6  1  0  0  0  0
  9 24  1  0  0  0  0
  1  6  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 12 13  2  0  0  0  0
 18 29  1  0  0  0  0
 17 38  1  0  0  0  0
 13 14  1  0  0  0  0
 21 30  1  0  0  0  0
 10 14  1  0  0  0  0
 22 31  1  0  0  0  0
  1  2  1  0  0  0  0
 22 32  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4 33  1  0  0  0  0
 26 34  1  0  0  0  0
  5  7  1  0  0  0  0
 11 15  1  0  0  0  0
  4 35  1  0  0  0  0
 34 35  1  0  0  0  0
  3 28  1  0  0  0  0
  2 36  1  0  0  0  0
 15 16  1  0  0  0  0
 11 37  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 12 18  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
G   38 17
COOH
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  38  39  40
M  SBL   1  1  22
M  SMT   1 COOH
M  SBV   1  22   -0.7000    0.4200
M  END
>  <MOL_ID>
molbank-2003-M327-s001-mod

>  <DOI>
10.3390/M327

$$$$

File : molbank-2003-M326-s001.mol

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.0000   -3.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5593   -3.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1186   -3.3250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5593   -2.3562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6780   -3.0020    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2373   -3.3250    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6780   -2.3562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2372   -2.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2375   -1.3895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6777   -1.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1166   -1.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1191   -2.0365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3048   -3.9675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9365   -4.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2595   -3.5424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8272   -3.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6709   -3.6416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9616   -2.4308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1992   -4.6917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  2  0  0  0  0
  2  3  1  0  0  0  0
 10 11  1  0  0  0  0
  5  6  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  6 13  1  0  0  0  0
  1  2  1  0  0  0  0
  5  7  1  0  0  0  0
  2  4  2  0  0  0  0
  7  8  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16  6  1  0  0  0  0
  6 17  1  0  0  0  0
  8  9  1  0  0  0  0
 16 18  2  0  0  0  0
  3  5  1  0  0  0  0
 14 19  2  0  0  0  0
M  END
>  <MOL_ID>
molbank-2003-M326-s001

>  <DOI>
10.3390/M326

$$$$

File : molbank-2003-M326-s001-mod.mol

 19 20  0  0  0  0  0  0  0  0999 V2000
    1.3612    1.6263   -0.9892 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7010    0.1634   -0.8640 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9123   -0.6517   -0.1361 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6843   -0.2803   -1.4183 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1822   -2.0912   -0.0994 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.5487   -2.6970    1.1546 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.5951   -2.7438   -1.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6237   -2.3172   -1.8177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1596   -2.9120   -2.9446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4766   -3.9332   -3.5783 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7426   -4.3592   -3.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2779   -3.7653   -1.9577 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7685   -4.1531    1.1946 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4863   -4.4035    2.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7632   -3.2920    2.9956 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2502   -2.1965    2.4016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9464   -2.3767    1.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3332   -1.0492    2.7845 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8432   -5.5153    2.6417 O   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  2  0  0  0  0
  2  3  1  0  0  0  0
 10 11  1  0  0  0  0
  5  6  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  6 13  1  0  0  0  0
  1  2  1  0  0  0  0
  5  7  1  0  0  0  0
  2  4  2  0  0  0  0
  7  8  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16  6  1  0  0  0  0
  6 17  1  0  0  0  0
  8  9  1  0  0  0  0
 16 18  2  0  0  0  0
  3  5  1  0  0  0  0
 14 19  2  0  0  0  0
M  END
>  <MOL_ID>
molbank-2003-M326-s001-mod

>  <DOI>
10.3390/M326

$$$$

File : molbank-2003-M324-s001.mol

 38 39  0  0  0  0  0  0  0  0999 V2000
    2.3250   -3.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7750   -3.3750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8834   -4.1292    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8209   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2667   -2.9917    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.2625   -2.2250    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4792   -2.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2667   -3.5667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8167   -1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6459   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2584   -1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4375   -2.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500   -2.8042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1251   -1.4573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0500   -2.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7375   -4.4709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7709   -4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3542   -4.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1834   -4.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1792   -5.6084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7084   -4.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8792   -4.9542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0792   -1.6709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3292   -2.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1709   -2.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0625   -1.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4709   -0.7584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3459   -1.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3417   -0.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1190   -4.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9432   -4.8463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3566   -4.1313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9396   -3.4145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1168   -3.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7334   -2.7209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1816   -4.1302    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0625   -1.6042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6792   -1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 19  1  0  0  0  0
  4  3  1  1  0  0  0
 19 20  1  0  0  0  0
  4 10  1  0  0  0  0
  3 21  1  1  0  0  0
  4  5  1  0  0  0  0
  3 22  1  0  0  0  0
  6 11  1  0  0  0  0
 10 23  2  0  0  0  0
  5  6  1  0  0  0  0
 10 24  1  0  0  0  0
  6 12  1  0  0  0  0
 24 25  1  0  0  0  0
  1  6  1  0  0  0  0
  7 26  1  0  0  0  0
 12 13  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 12 14  2  0  0  0  0
 28 29  1  0  0  0  0
  5  7  1  0  0  0  0
 21 30  2  0  0  0  0
 13 15  1  0  0  0  0
 30 31  1  0  0  0  0
  1  2  1  1  0  0  0
 31 32  2  0  0  0  0
  1 16  2  0  0  0  0
 32 33  1  0  0  0  0
  5  8  1  0  0  0  0
 33 34  2  0  0  0  0
 34 21  1  0  0  0  0
  2 17  1  1  0  0  0
  2 35  1  0  0  0  0
  2  3  1  1  0  0  0
 32 36  1  0  0  0  0
 17 18  2  0  0  0  0
  7 37  1  0  0  0  0
  4  9  1  0  0  0  0
  7 38  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2003-M324-s001

>  <DOI>
10.3390/M324

$$$$

File : molbank-2003-M324-s001-mod.mol

 38 39  0  0  0  0  0  0  0  0999 V2000
    1.3222    0.6904   -0.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0827    1.9939   -0.0476 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6213    2.1319    1.3803 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4443    0.8923    1.7349 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5455   -0.3454    1.7308 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.0040   -0.5766    0.3161 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.3556   -1.5658    2.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4547   -0.1453    2.6319 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2399    0.7635    1.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0492    1.0675    3.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2852   -1.3959    0.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1417   -0.9155   -0.6123 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8860   -1.3774   -1.8464 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2840   -0.7714   -0.2457 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0305   -1.6831   -2.6860 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2013    0.6613   -0.5992 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2310    1.9887   -1.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3014    1.5351   -0.6944 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0646    2.4879   -2.2583 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2138    2.4501   -3.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4935    3.3574    1.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7875    2.2259    2.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7828    0.2865    3.9866 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8839    2.0911    3.3430 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4289    2.1979    4.6846 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4558   -2.7734    2.2267 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2664   -2.6488    2.0540 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9755   -3.9875    2.4667 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0495   -5.1052    2.5045 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8478    3.2628    1.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6482    4.3864    1.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0939    5.6060    1.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7385    5.7001    1.9020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9381    4.5769    1.8120 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4152    2.8260   -0.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0987    7.0176    1.7474 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1612   -1.7445    1.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7780   -1.3830    3.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 19  1  0  0  0  0
  4  3  1  0  0  0  0
 19 20  1  0  0  0  0
  4 10  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  3 22  1  0  0  0  0
  6 11  1  0  0  0  0
 10 23  2  0  0  0  0
  5  6  1  0  0  0  0
 10 24  1  0  0  0  0
  6 12  1  0  0  0  0
 24 25  1  0  0  0  0
  1  6  1  0  0  0  0
  7 26  1  0  0  0  0
 12 13  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 12 14  2  0  0  0  0
 28 29  1  0  0  0  0
  5  7  1  0  0  0  0
 21 30  2  0  0  0  0
 13 15  1  0  0  0  0
 30 31  1  0  0  0  0
  1  2  1  0  0  0  0
 31 32  2  0  0  0  0
  1 16  2  0  0  0  0
 32 33  1  0  0  0  0
  5  8  1  0  0  0  0
 33 34  2  0  0  0  0
 34 21  1  0  0  0  0
  2 17  1  0  0  0  0
  2 35  1  0  0  0  0
  2  3  1  0  0  0  0
 32 36  1  0  0  0  0
 17 18  2  0  0  0  0
  7 37  1  0  0  0  0
  4  9  1  0  0  0  0
  7 38  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2003-M324-s001-mod

>  <DOI>
10.3390/M324

$$$$

File : molbank-2003-M323-s001.mol

 38 39  0  0  0  0  0  0  0  0999 V2000
    1.6958   -4.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1458   -4.1083    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2542   -4.8625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1917   -3.2083    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6375   -3.7250    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.6333   -2.9583    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8500   -2.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6375   -4.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875   -2.3833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0167   -3.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6292   -2.1333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8083   -2.9542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2208   -3.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4959   -2.1906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4208   -3.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1083   -5.2042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1417   -4.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7250   -5.5167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5542   -5.5167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5500   -6.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0792   -4.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -5.6875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4500   -2.4042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000   -3.5583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5417   -3.5583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4333   -2.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8417   -1.4917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7167   -1.7958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -0.9708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4898   -5.5793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3140   -5.5796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7274   -4.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3104   -4.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4876   -4.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1042   -3.4542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5524   -4.8635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4333   -2.3375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0500   -2.7083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 19  1  0  0  0  0
  4  3  1  1  0  0  0
 19 20  1  0  0  0  0
  4 10  1  0  0  0  0
  3 21  1  1  0  0  0
  4  5  1  0  0  0  0
  3 22  1  0  0  0  0
  6 11  1  0  0  0  0
 10 23  2  0  0  0  0
  5  6  1  0  0  0  0
 10 24  1  0  0  0  0
  6 12  1  0  0  0  0
 24 25  1  0  0  0  0
  1  6  1  0  0  0  0
  7 26  1  0  0  0  0
 12 13  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 12 14  2  0  0  0  0
 28 29  1  0  0  0  0
  5  7  1  0  0  0  0
 21 30  2  0  0  0  0
 13 15  1  0  0  0  0
 30 31  1  0  0  0  0
  1  2  1  1  0  0  0
 31 32  2  0  0  0  0
  1 16  2  0  0  0  0
 32 33  1  0  0  0  0
  5  8  1  0  0  0  0
 33 34  2  0  0  0  0
 34 21  1  0  0  0  0
  2 17  1  1  0  0  0
  2 35  1  0  0  0  0
  2  3  1  1  0  0  0
 32 36  1  0  0  0  0
 17 18  2  0  0  0  0
  7 37  1  0  0  0  0
  4  9  1  0  0  0  0
  7 38  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2003-M323-s001

>  <DOI>
10.3390/M323

$$$$

File : molbank-2003-M323-s001-mod.mol

 38 39  0  0  0  0  0  0  0  0999 V2000
    1.3216    0.6907   -0.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0840    1.9932   -0.0476 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6227    2.1307    1.3803 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4439    0.8900    1.7352 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5434   -0.3465    1.7313 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.0016   -0.5772    0.3166 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.3517   -1.5679    2.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4527   -0.1446    2.6322 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2394    0.7599    1.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0489    1.0646    3.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2817   -1.3955    0.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1389   -0.9178   -0.6116 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8827   -1.3799   -1.8455 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2814   -0.7751   -0.2451 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0268   -1.6874   -2.6850 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2007    0.6631   -0.5991 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2324    1.9861   -1.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3022    1.5312   -0.6941 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0668    2.4852   -2.2584 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2160    2.4455   -3.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4966    3.3549    1.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7889    2.2260    2.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7813    0.2842    3.9871 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8850    2.0871    3.3432 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4301    2.1934    4.6848 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4501   -2.7742    2.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2609   -2.6479    2.0549 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9681   -3.9890    2.4680 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0404   -5.1054    2.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8507    3.2587    1.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6524    4.3817    1.2953 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0999    5.6011    1.6400 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7456    5.6975    1.9001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9432    4.5753    1.8116 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4178    2.8261   -0.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9740    6.8251    1.7328 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1571   -1.7479    1.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7743   -1.3855    3.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 19  1  0  0  0  0
  4  3  1  0  0  0  0
 19 20  1  0  0  0  0
  4 10  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  3 22  1  0  0  0  0
  6 11  1  0  0  0  0
 10 23  2  0  0  0  0
  5  6  1  0  0  0  0
 10 24  1  0  0  0  0
  6 12  1  0  0  0  0
 24 25  1  0  0  0  0
  1  6  1  0  0  0  0
  7 26  1  0  0  0  0
 12 13  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 12 14  2  0  0  0  0
 28 29  1  0  0  0  0
  5  7  1  0  0  0  0
 21 30  2  0  0  0  0
 13 15  1  0  0  0  0
 30 31  1  0  0  0  0
  1  2  1  0  0  0  0
 31 32  2  0  0  0  0
  1 16  2  0  0  0  0
 32 33  1  0  0  0  0
  5  8  1  0  0  0  0
 33 34  2  0  0  0  0
 34 21  1  0  0  0  0
  2 17  1  0  0  0  0
  2 35  1  0  0  0  0
  2  3  1  0  0  0  0
 32 36  1  0  0  0  0
 17 18  2  0  0  0  0
  7 37  1  0  0  0  0
  4  9  1  0  0  0  0
  7 38  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2003-M323-s001-mod

>  <DOI>
10.3390/M323

$$$$

File : molbank-2003-M322-s001.mol

 17 18  0  0  0  0  0  0  0  0999 V2000
    4.9005   -6.6824    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2382   -7.1793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5061   -7.9627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3340   -7.9500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.5776   -7.1588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1985   -5.4416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1932   -6.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6173   -6.2715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6186   -5.4452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9089   -5.0345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9106   -4.2095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3336   -5.0336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0476   -5.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8292   -8.6099    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.5053   -9.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6483   -8.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0637   -8.9174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  8  9  2  0  0  0  0
  7  1  1  0  0  0  0
  9 10  1  0  0  0  0
 10  6  1  0  0  0  0
  6  7  2  0  0  0  0
 10 11  2  0  0  0  0
  1  8  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
  2  3  1  0  0  0  0
  4 14  1  0  0  0  0
  3  4  1  0  0  0  0
 14 15  1  0  0  0  0
  4  5  1  0  0  0  0
 14 16  1  0  0  0  0
  5  1  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2003-M322-s001

>  <DOI>
10.3390/M322

$$$$

File : molbank-2003-M322-s001-mod.mol

 17 18  0  0  0  0  0  0  0  0999 V2000
   -0.0189    1.5389    0.0105 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6352   -0.4020    1.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4497    0.8883    2.1932 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.6616    1.9452    1.2336 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9637    2.5729   -1.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3898    2.0507   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8238    2.0273   -1.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2738    2.5512   -2.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1967    2.6787   -2.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7543    2.8644   -3.3947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0568    2.9655   -3.2786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4688    2.8089   -3.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4913    0.9589    3.3116 C   0  0  3  0  0  0  0  0  0  0  0  0
   -1.3366   -0.2550    4.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2844    2.2406    4.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8947    0.9616    2.7020 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  8  9  2  0  0  0  0
  7  1  1  0  0  0  0
  9 10  1  0  0  0  0
 10  6  1  0  0  0  0
  6  7  2  0  0  0  0
 10 11  2  0  0  0  0
  1  8  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
  2  3  1  0  0  0  0
  4 14  1  0  0  0  0
  3  4  1  0  0  0  0
 14 15  1  0  0  0  0
  4  5  1  0  0  0  0
 14 16  1  0  0  0  0
  5  1  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2003-M322-s001-mod

>  <DOI>
10.3390/M322

$$$$

File : molbank-2003-M321-s001.mol

 17 17  0  0  0  0  0  0  0  0999 V2000
   -1.6890    0.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6943   -0.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9851   -0.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2702   -0.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2689    0.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9786    1.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9769    2.0405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4461    1.2164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9895   -1.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2772   -1.6705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4394   -1.2618    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.1517   -1.6780    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.8683   -1.2693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1473   -2.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4299   -0.8134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4313   -0.3451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1601    0.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  9 10  1  0  0  0  0
  2  3  1  0  0  0  0
 10 11  1  0  0  0  0
  5  6  2  0  0  0  0
 11 12  1  0  0  0  0
  6  1  1  0  0  0  0
 12 13  1  0  0  0  0
  1  2  2  0  0  0  0
 12 14  1  0  0  0  0
  6  7  1  0  0  0  0
 12 15  1  0  0  0  0
  3  4  2  0  0  0  0
 11 16  1  0  0  0  0
  5  8  1  0  0  0  0
  8 17  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2003-M321-s001

>  <DOI>
10.3390/M321

$$$$

File : molbank-2003-M321-s001-mod.mol

 17 17  0  0  0  0  0  0  0  0999 V2000
   -0.0167    1.3814    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1710    2.0888    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3792    1.4170   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4050    0.0349   -0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2182   -0.6803   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1654   -0.7015    0.0099 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2418   -2.0400   -0.0203 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6709    2.1932   -0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1221    2.4486    1.4178 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4336    3.2366    1.4090 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.8200    3.5997    2.8441 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.9994    2.3201    3.6634 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1314    4.3877    2.8353 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7155    4.4546    3.4688 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4651    2.4381    0.8255 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5261   -2.6664   -0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  9 10  1  0  0  0  0
  2  3  1  0  0  0  0
 10 11  1  0  0  0  0
  5  6  2  0  0  0  0
 11 12  1  0  0  0  0
  6  1  1  0  0  0  0
 12 13  1  0  0  0  0
  1  2  2  0  0  0  0
 12 14  1  0  0  0  0
  6  7  1  0  0  0  0
 12 15  1  0  0  0  0
  3  4  2  0  0  0  0
 11 16  1  0  0  0  0
  5  8  1  0  0  0  0
  8 17  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2003-M321-s001-mod

>  <DOI>
10.3390/M321

$$$$

File : molbank-2003-M320-s001.mol

 17 17  0  0  0  0  0  0  0  0999 V2000
   -1.6890    0.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6943   -0.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9851   -0.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2702   -0.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2689    0.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9786    1.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9769    2.0405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4461    1.2164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9895   -1.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2772   -1.6705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4394   -1.2618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1517   -1.6780    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.8683   -1.2693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1473   -2.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9424   -0.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4438   -0.4368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1601    0.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  9 10  1  0  0  0  0
  2  3  1  0  0  0  0
 10 11  1  0  0  0  0
  5  6  2  0  0  0  0
 11 12  1  0  0  0  0
  6  1  1  0  0  0  0
 12 13  1  0  0  0  0
  1  2  2  0  0  0  0
 12 14  1  0  0  0  0
  6  7  1  0  0  0  0
 12 15  1  0  0  0  0
  3  4  2  0  0  0  0
 11 16  2  0  0  0  0
  5  8  1  0  0  0  0
  8 17  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2003-M320-s001

>  <DOI>
10.3390/M320

$$$$

File : molbank-2003-M320-s001-mod.mol

 17 17  0  0  0  0  0  0  0  0999 V2000
   -0.0167    1.3814    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1710    2.0888    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3792    1.4170   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4050    0.0349   -0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2182   -0.6803   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1654   -0.7015    0.0099 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2418   -2.0400   -0.0203 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6709    2.1932   -0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1221    2.4486    1.4178 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4139    3.2247    1.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0724    3.6062    2.7098 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3591    4.3823    2.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1201    4.4826    3.5258 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4067    2.3410    3.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9212    3.5409    0.3599 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5261   -2.6664   -0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  9 10  1  0  0  0  0
  2  3  1  0  0  0  0
 10 11  1  0  0  0  0
  5  6  2  0  0  0  0
 11 12  1  0  0  0  0
  6  1  1  0  0  0  0
 12 13  1  0  0  0  0
  1  2  2  0  0  0  0
 12 14  1  0  0  0  0
  6  7  1  0  0  0  0
 12 15  1  0  0  0  0
  3  4  2  0  0  0  0
 11 16  2  0  0  0  0
  5  8  1  0  0  0  0
  8 17  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2003-M320-s001-mod

>  <DOI>
10.3390/M320

$$$$

File : molbank-2003-M319-s001.mol

 16 17  0  0  0  0  0  0  0  0999 V2000
    5.4093   -6.6787    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8877   -7.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0890   -7.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7351   -7.6720    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.9329   -7.0570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8625   -5.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8583   -6.3541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9743   -6.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9785   -5.7155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4208   -5.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4125   -4.7375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5402   -5.3968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0971   -5.7238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1162   -8.1934    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.8552   -8.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7583   -8.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6 10  1  0  0  0  0
  7  1  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5  1  1  0  0  0  0
 10 11  2  0  0  0  0
  6  7  2  0  0  0  0
  9 12  1  0  0  0  0
  1  2  1  0  0  0  0
 12 13  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  1  0  0  0  0
  2  3  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2003-M319-s001

>  <DOI>
10.3390/M319

$$$$

File : molbank-2003-M319-s001-mod.mol

 16 17  0  0  0  0  0  0  0  0999 V2000
   -0.0182    1.4944    0.0103 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.8005    1.9980   -1.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0295    2.7231   -0.6223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1115    2.1052    0.7964 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.7276    1.9528    1.1767 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718   -0.7133   -0.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3552    2.0948    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4440    1.4078   -0.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3184   -0.0187   -0.6996 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2126   -0.5992   -1.2860 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6619    2.0120   -0.3354 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7019    3.3928    0.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8329    3.0534    1.7564 C   0  0  3  0  0  0  0  0  0  0  0  0
   -2.8990    2.4184    3.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0694    4.3768    1.8359 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6 10  1  0  0  0  0
  7  1  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5  1  1  0  0  0  0
 10 11  2  0  0  0  0
  6  7  2  0  0  0  0
  9 12  1  0  0  0  0
  1  2  1  0  0  0  0
 12 13  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  1  0  0  0  0
  2  3  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2003-M319-s001-mod

>  <DOI>
10.3390/M319

$$$$

File : molbank-2003-M318-s001.mol

 16 16  0  0  0  0  0  0  0  0999 V2000
   -1.7521    1.1218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7571    0.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2024    0.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6423    0.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6404    1.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1955    1.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2000    2.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0802    1.4388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4782    1.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2083   -0.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6520   -0.8197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0898   -0.5019    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.4666   -0.8300    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.0288   -0.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4606   -1.4758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0958    0.1458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  5  1  0  0  0  0
  3 10  1  0  0  0  0
  2  3  1  0  0  0  0
 10 11  1  0  0  0  0
  5  6  2  0  0  0  0
 11 12  1  0  0  0  0
  6  1  1  0  0  0  0
 12 13  1  0  0  0  0
  1  2  2  0  0  0  0
 13 14  1  0  0  0  0
  6  7  1  0  0  0  0
 13 15  1  0  0  0  0
  3  4  2  0  0  0  0
 12 16  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2003-M318-s001

>  <DOI>
10.3390/M318

$$$$

File : molbank-2003-M318-s001-mod.mol

 16 16  0  0  0  0  0  0  0  0999 V2000
   -0.0167    1.3814    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1710    2.0888    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3792    1.4170   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4050    0.0349   -0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2182   -0.6803   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1654   -0.7015    0.0099 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2418   -2.0400   -0.0203 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5261   -2.6664   -0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6709    2.1932   -0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1221    2.4486    1.4178 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4336    3.2366    1.4090 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.8200    3.5997    2.8441 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1207    2.3220    3.6302 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0623    4.4926    2.8274 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4651    2.4381    0.8255 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  5  1  0  0  0  0
  3 10  1  0  0  0  0
  2  3  1  0  0  0  0
 10 11  1  0  0  0  0
  5  6  2  0  0  0  0
 11 12  1  0  0  0  0
  6  1  1  0  0  0  0
 12 13  1  0  0  0  0
  1  2  2  0  0  0  0
 13 14  1  0  0  0  0
  6  7  1  0  0  0  0
 13 15  1  0  0  0  0
  3  4  2  0  0  0  0
 12 16  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2003-M318-s001-mod

>  <DOI>
10.3390/M318

$$$$

File : molbank-2003-M317-s001.mol

 16 16  0  0  0  0  0  0  0  0999 V2000
   -1.3771    1.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3821    0.8523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8274    0.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2673    0.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2654    1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8205    1.8147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8183    2.4605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2948    1.8138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8318   -0.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8532    1.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2746   -0.4453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2868   -0.1261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8440   -0.4528    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.2912    0.5197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8396   -1.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4054   -0.1336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  8 10  1  0  0  0  0
  2  3  1  0  0  0  0
  9 11  1  0  0  0  0
  5  6  2  0  0  0  0
 11 12  1  0  0  0  0
  6  1  1  0  0  0  0
 12 13  1  0  0  0  0
  1  2  2  0  0  0  0
 12 14  2  0  0  0  0
  6  7  1  0  0  0  0
 13 15  1  0  0  0  0
  3  4  2  0  0  0  0
 13 16  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2003-M317-s001

>  <DOI>
10.3390/M317

$$$$

File : molbank-2003-M317-s001-mod.mol

 16 16  0  0  0  0  0  0  0  0999 V2000
   -0.0167    1.3814    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1710    2.0888    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3792    1.4170   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4050    0.0349   -0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2182   -0.6803   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1654   -0.7015    0.0099 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2418   -2.0400   -0.0203 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6709    2.1932   -0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5261   -2.6664   -0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1221    2.4486    1.4178 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4139    3.2247    1.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0724    3.6062    2.7098 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.9212    3.5409    0.3599 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5733    3.7992    2.4841 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4626    4.9107    3.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  8 10  1  0  0  0  0
  2  3  1  0  0  0  0
  9 11  1  0  0  0  0
  5  6  2  0  0  0  0
 11 12  1  0  0  0  0
  6  1  1  0  0  0  0
 12 13  1  0  0  0  0
  1  2  2  0  0  0  0
 12 14  2  0  0  0  0
  6  7  1  0  0  0  0
 13 15  1  0  0  0  0
  3  4  2  0  0  0  0
 13 16  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2003-M317-s001-mod

>  <DOI>
10.3390/M317

$$$$

File : molbank-2003-M316-s001.mol

 14 15  0  0  0  0  0  0  0  0999 V2000
   -0.9282   -0.5954    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -1.4498   -0.9766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2485   -1.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6024   -1.5887    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.4046   -0.9737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4750    0.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4792   -0.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3632   -0.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3590    0.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9167    0.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9250    1.3458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2027    0.6865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7596    0.3595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2213   -2.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6 10  1  0  0  0  0
  7  1  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5  1  1  0  0  0  0
 10 11  2  0  0  0  0
  6  7  2  0  0  0  0
  9 12  1  0  0  0  0
  1  2  1  0  0  0  0
 12 13  1  0  0  0  0
  4 14  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2003-M316-s001

>  <DOI>
10.3390/M316

$$$$

File : molbank-2003-M316-s001-mod.mol

 14 15  0  0  0  0  0  0  0  0999 V2000
   -0.0182    1.4944    0.0103 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.8005    1.9980   -1.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0295    2.7231   -0.6223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1115    2.1052    0.7964 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.7276    1.9528    1.1767 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718   -0.7133   -0.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3552    2.0948    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4440    1.4078   -0.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3184   -0.0187   -0.6996 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2126   -0.5992   -1.2860 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6619    2.0120   -0.3354 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7019    3.3928    0.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8329    3.0534    1.7564 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6 10  1  0  0  0  0
  7  1  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5  1  1  0  0  0  0
 10 11  2  0  0  0  0
  6  7  2  0  0  0  0
  9 12  1  0  0  0  0
  1  2  1  0  0  0  0
 12 13  1  0  0  0  0
  4 14  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2003-M316-s001-mod

>  <DOI>
10.3390/M316

$$$$

File : molbank-2003-M315-s001.mol

 14 14  0  0  0  0  0  0  0  0999 V2000
    5.1108   -7.5618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5490   -7.8811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5455   -8.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1032   -8.8519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -8.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6662   -7.8850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1140   -6.9160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2263   -7.5633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7848   -7.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0958   -9.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6514   -9.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2144   -9.5086    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.7700   -9.8378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2217   -8.8628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  3  4  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  2  3  1  0  0  0  0
 10 11  1  0  0  0  0
  5  6  2  0  0  0  0
 11 12  1  0  0  0  0
  6  1  1  0  0  0  0
 12 13  1  0  0  0  0
  1  2  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2003-M315-s001

>  <DOI>
10.3390/M315

$$$$

File : molbank-2003-M315-s001-mod.mol

 14 14  0  0  0  0  0  0  0  0999 V2000
   -0.0164    1.3557    0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2243    2.0334    0.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2413    3.4162    0.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0549    4.1250    0.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1544    3.4546    0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1786    2.0696    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3670    1.4087   -0.0187 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5526    2.2063   -0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0792    5.6318    0.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0669    6.1335    1.4799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0916    7.6633    1.4889 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.2051    8.1631    2.9305 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1134    8.1626    0.9052 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  3  4  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  2  3  1  0  0  0  0
 10 11  1  0  0  0  0
  5  6  2  0  0  0  0
 11 12  1  0  0  0  0
  6  1  1  0  0  0  0
 12 13  1  0  0  0  0
  1  2  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2003-M315-s001-mod

>  <DOI>
10.3390/M315

$$$$

File : molbank-2003-M314-s002.mol

 27 29  0  0  0  0  0  0  0  0999 V2000
   10.1307    0.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1319    1.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6914    0.2806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2495    0.6065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2466    1.2578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6896    1.5795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5666    0.2875    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.5625   -0.3583    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    9.0099    0.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4481    0.2965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8914    0.6239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9375   -0.5250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2375   -0.9167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1208   -0.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1199   -1.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6776   -1.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2354   -1.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2320   -0.6743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6739   -0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3295    0.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7666   -0.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8041    0.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8030   -0.3531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3570   -0.6721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9113   -0.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9082    0.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3538    0.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
 15 16  1  0  0  0  0
  3  4  2  0  0  0  0
 16 17  2  0  0  0  0
  7  8  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
  7  9  1  0  0  0  0
 11 20  1  0  0  0  0
  4  5  1  0  0  0  0
 20 21  3  0  0  0  0
  9 10  1  0  0  0  0
  1  3  1  0  0  0  0
 10 11  1  0  0  0  0
  5  6  2  0  0  0  0
  8 12  2  0  0  0  0
  6  2  1  0  0  0  0
  8 13  2  0  0  0  0
 22 23  2  0  0  0  0
  1  7  1  0  0  0  0
 23 24  1  0  0  0  0
  8 14  1  0  0  0  0
 24 25  2  0  0  0  0
  4 22  1  0  0  0  0
 25 26  1  0  0  0  0
 14 15  2  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2003-M314-s002

>  <DOI>
10.3390/M314

$$$$

File : molbank-2003-M314-s002-mod.mol

 27 29  0  0  0  0  0  0  0  0999 V2000
    0.0625    2.0271    0.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4894    0.7115    0.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9689    2.9868   -0.0446 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2590    2.6713   -0.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6453    1.4055    0.0888 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.4509    0.1790 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4079    2.3562    0.0180 C   0  0  3  0  0  0  0  0  0  0  0  0
   -2.3055    1.0403   -0.8501 S   0  0  3  0  0  0  0  0  0  0  0  0
   -1.9322    2.4718    1.4507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2337    3.6354    2.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7647    3.7568    3.5868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8829    0.9580   -2.2043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3936   -0.1226   -0.0382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9633    1.6291   -0.9472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8685    1.3130    0.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1676    1.7797   -0.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5615    2.5628   -1.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6561    2.8796   -2.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3573    2.4119   -2.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0927    4.8763    4.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5566    5.7691    4.8085 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2785    3.7435   -0.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6349    3.4234   -0.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5792    4.4252   -0.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1818    5.7450   -0.3163 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8370    6.0685   -0.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8839    5.0745   -0.2488 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
 15 16  1  0  0  0  0
  3  4  2  0  0  0  0
 16 17  2  0  0  0  0
  7  8  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
  7  9  1  0  0  0  0
 11 20  1  0  0  0  0
  4  5  1  0  0  0  0
 20 21  3  0  0  0  0
  9 10  1  0  0  0  0
  1  3  1  0  0  0  0
 10 11  1  0  0  0  0
  5  6  2  0  0  0  0
  8 12  2  0  0  0  0
  6  2  1  0  0  0  0
  8 13  2  0  0  0  0
 22 23  2  0  0  0  0
  1  7  1  0  0  0  0
 23 24  1  0  0  0  0
  8 14  1  0  0  0  0
 24 25  2  0  0  0  0
  4 22  1  0  0  0  0
 25 26  1  0  0  0  0
 14 15  2  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2003-M314-s002-mod

>  <DOI>
10.3390/M314

$$$$

File : molbank-2003-M314-s001.mol

 26 28  0  0  0  0  0  0  0  0999 V2000
    6.4432   -5.8315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4444   -5.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0039   -6.1569    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5620   -5.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5591   -5.1797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0021   -4.8580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8791   -6.1500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.8750   -6.7958    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    5.3224   -5.8226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7606   -6.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2039   -5.8136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375   -5.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -6.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5500   -7.3542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4333   -7.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4324   -7.7615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9901   -8.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5479   -7.7591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5445   -7.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9864   -6.7939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1166   -6.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1155   -6.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6695   -7.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2238   -6.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2207   -6.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663   -5.8296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8 15  1  0  0  0  0
  2  1  2  0  0  0  0
 15 16  2  0  0  0  0
  3  4  2  0  0  0  0
 16 17  1  0  0  0  0
  7  8  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
  7  9  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
  4  5  1  0  0  0  0
  9 10  1  0  0  0  0
  1  3  1  0  0  0  0
 10 11  1  0  0  0  0
  5  6  2  0  0  0  0
 11 12  3  0  0  0  0
  6  2  1  0  0  0  0
 21 22  2  0  0  0  0
  8 13  2  0  0  0  0
 22 23  1  0  0  0  0
  1  7  1  0  0  0  0
 23 24  2  0  0  0  0
  8 14  2  0  0  0  0
 24 25  1  0  0  0  0
  4 21  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2003-M314-s001

>  <DOI>
10.3390/M314

$$$$

File : molbank-2003-M314-s001-mod.mol

 26 28  0  0  0  0  0  0  0  0999 V2000
   -0.0449    1.1315    0.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1164   -0.2546    0.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1433    1.7091   -0.0294 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2340    0.9539   -0.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1423   -0.3710   -0.0902 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000   -0.9607   -0.0187 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2989    1.9641    0.1161 C   0  0  3  0  0  0  0  0  0  0  0  0
   -2.7333    0.8782    0.3487 S   0  0  3  0  0  0  0  0  0  0  0  0
   -1.1993    2.9366    1.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0884    3.9532    1.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0819    4.9686    2.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0766    5.7785    2.9376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0249    0.1735   -0.8503 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6487    0.2004    1.5947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0928    1.9817    0.5458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8650    2.3291   -0.5469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9315    3.1948   -0.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2261    3.7129    0.8550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4544    3.3648    1.9478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3905    2.4956    1.7940 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5677    1.5968   -0.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7185    0.8137   -0.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9571    1.4175   -0.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0576    2.7971   -0.3382 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9189    3.5793   -0.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6748    2.9865   -0.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
  8 15  1  0  0  0  0
  2  1  2  0  0  0  0
 15 16  2  0  0  0  0
  3  4  2  0  0  0  0
 16 17  1  0  0  0  0
  7  8  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
  7  9  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
  4  5  1  0  0  0  0
  9 10  1  0  0  0  0
  1  3  1  0  0  0  0
 10 11  1  0  0  0  0
  5  6  2  0  0  0  0
 11 12  3  0  0  0  0
  6  2  1  0  0  0  0
 21 22  2  0  0  0  0
  8 13  2  0  0  0  0
 22 23  1  0  0  0  0
  1  7  1  0  0  0  0
 23 24  2  0  0  0  0
  8 14  2  0  0  0  0
 24 25  1  0  0  0  0
  4 21  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2003-M314-s001-mod

>  <DOI>
10.3390/M314

$$$$

File : molbank-2003-M313-s001.mol

 28 30  0  0  0  0  0  0  0  0999 V2000
   10.9583   -0.8625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4167   -0.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2083    0.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6250    0.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4583   -0.4875    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   10.6250   -2.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2500   -2.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4167   -2.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9167   -1.9042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4583   -2.2792    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   10.2500    0.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2917   -3.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8750   -2.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0000   -0.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2917   -2.2792    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   12.2917   -0.6542    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   12.7083   -2.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5833   -1.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8333   -0.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5833   -1.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1667   -1.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0417   -0.9458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3750   -1.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0417   -1.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8333    0.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8333    0.8458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7083   -3.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7083   -3.8625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2 14  1  0  0  0  0
  3  4  2  0  0  0  0
 13 15  1  0  0  0  0
  4  5  1  0  0  0  0
 14 16  1  0  0  0  0
  6  7  2  0  0  0  0
 15 17  1  0  0  0  0
  7  8  1  0  0  0  0
 15 18  1  0  0  0  0
  8  9  2  0  0  0  0
 16 19  1  0  0  0  0
  9 10  1  0  0  0  0
 16 20  1  0  0  0  0
  6 10  1  0  0  0  0
 20 21  1  0  0  0  0
 18 21  1  0  0  0  0
 19 25  1  0  0  0  0
 17 27  1  0  0  0  0
  1  5  1  0  0  0  0
  5 22  1  0  0  0  0
  4 11  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 10 24  1  0  0  0  0
  6 12  1  0  0  0  0
  1  2  2  0  0  0  0
 25 26  3  0  0  0  0
  8 13  1  0  0  0  0
  2  3  1  0  0  0  0
 27 28  3  0  0  0  0
G   25 19
CN
G   27 17
CN
M  STY  2   1 SUP   2 SUP
M  SLB  2   1   1   2   2
M  SAL   1  2  25  26
M  SBL   1  1  17
M  SMT   1 CN
M  SBV   1  17    0.0000   -0.5900
M  SAL   2  2  27  28
M  SBL   2  1  18
M  SMT   2 CN
M  SBV   2  18    0.0000    0.5800
M  END
>  <MOL_ID>
molbank-2003-M313-s001

>  <DOI>
10.3390/M313

$$$$

File : molbank-2003-M313-s001-mod.mol

 28 30  0  0  0  0  0  0  0  0999 V2000
   -1.5391    0.2459   -0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2993    0.1859   -0.8464 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0801   -1.1595   -0.8959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9763   -1.9050   -0.4968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9883   -1.0612   -0.2048 N   0  0  3  0  0  0  0  0  0  0  0  0
   -7.1612    1.6112    0.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1190    2.9485   -0.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7798    3.3492   -0.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0443    2.2902    0.1019 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8934    1.1808    0.2020 N   0  0  3  0  0  0  0  0  0  0  0  0
   -1.0155   -3.4081   -0.3959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4014    0.7556    0.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2720    4.7575   -0.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    1.3630   -1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8257    4.7899   -0.0480 N   0  0  3  0  0  0  0  0  0  0  0  0
   -0.0111    2.5903   -0.6471 N   0  0  3  0  0  0  0  0  0  0  0  0
   -3.4569    3.8815    1.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0734    4.4693   -1.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0405    3.5305   -0.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9363    3.2182   -1.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5763    4.4485   -0.9537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3209   -1.4451    0.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0139   -0.2288    0.8846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4803   -0.2028    0.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8002    2.9574    0.8861 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3865    2.5152    1.7528 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3715    4.0841    2.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0774    4.2404    3.0576 N   0  0  0  0  0  0  0  0  0  0  0  0
  2 14  1  0  0  0  0
  3  4  2  0  0  0  0
 13 15  1  0  0  0  0
  4  5  1  0  0  0  0
 14 16  1  0  0  0  0
  6  7  2  0  0  0  0
 15 17  1  0  0  0  0
  7  8  1  0  0  0  0
 15 18  1  0  0  0  0
  8  9  2  0  0  0  0
 16 19  1  0  0  0  0
  9 10  1  0  0  0  0
 16 20  1  0  0  0  0
  6 10  1  0  0  0  0
 20 21  1  0  0  0  0
 18 21  1  0  0  0  0
 19 25  1  0  0  0  0
 17 27  1  0  0  0  0
  1  5  1  0  0  0  0
  5 22  1  0  0  0  0
  4 11  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 10 24  1  0  0  0  0
  6 12  1  0  0  0  0
  1  2  2  0  0  0  0
 25 26  3  0  0  0  0
  8 13  1  0  0  0  0
  2  3  1  0  0  0  0
 27 28  3  0  0  0  0
G   25 19
CN
G   27 17
CN
M  STY  2   1 SUP   2 SUP
M  SLB  2   1   1   2   2
M  SAL   1  2  25  26
M  SBL   1  1  17
M  SMT   1 CN
M  SBV   1  17    0.0000   -0.5900
M  SAL   2  2  27  28
M  SBL   2  1  18
M  SMT   2 CN
M  SBV   2  18    0.0000    0.5800
M  END
>  <MOL_ID>
molbank-2003-M313-s001-mod

>  <DOI>
10.3390/M313

$$$$

File : molbank-2003-M312-s001.mol

 36 40  0  0  0  0  0  0  0  0999 V2000
    9.1292   -4.0250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5875   -3.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3792   -3.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7958   -3.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6292   -3.6500    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    8.7958   -5.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4208   -5.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5875   -5.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0875   -5.0667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6292   -5.4417    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    8.4208   -2.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4625   -6.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0458   -5.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1708   -3.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4625   -5.4417    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   10.4625   -3.8167    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   10.8792   -5.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7542   -4.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0042   -3.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7542   -4.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3375   -4.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0042   -2.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5042   -2.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5042   -2.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0042   -1.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4625   -2.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4625   -2.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2125   -4.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5458   -4.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2125   -4.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8792   -6.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3792   -6.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3792   -7.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8792   -7.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4208   -7.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4208   -6.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 15 18  1  0  0  0  0
  8  9  2  0  0  0  0
 16 19  1  0  0  0  0
  9 10  1  0  0  0  0
 16 20  1  0  0  0  0
  6 10  1  0  0  0  0
 20 21  1  0  0  0  0
 18 21  1  0  0  0  0
  1  5  1  0  0  0  0
 19 22  1  0  0  0  0
  4 11  1  0  0  0  0
  6 12  1  0  0  0  0
  1  2  2  0  0  0  0
  8 13  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
  2  3  1  0  0  0  0
  5 28  1  0  0  0  0
  2 14  1  0  0  0  0
 28 29  1  0  0  0  0
  3  4  2  0  0  0  0
 29 30  1  0  0  0  0
 10 30  1  0  0  0  0
 13 15  1  0  0  0  0
 17 31  1  0  0  0  0
  4  5  1  0  0  0  0
 14 16  1  0  0  0  0
  6  7  2  0  0  0  0
 15 17  1  0  0  0  0
  7  8  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 31 36  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2003-M312-s001

>  <DOI>
10.3390/M312

$$$$

File : molbank-2003-M312-s001-mod.mol

 36 40  0  0  0  0  0  0  0  0999 V2000
   -0.0169    1.3966    0.0097 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201    1.8224    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0656    0.7081   -0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2915   -0.4019   -0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 N   0  0  3  0  0  0  0  0  0  0  0  0
   -4.3002   -0.0263    2.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2047    0.7878    1.5706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5027    1.7904    0.8930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2229    1.5858    1.0730 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0697    0.4438    1.8696 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.7817   -1.8269   -0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6114   -1.2404    2.9992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1148    2.9114    0.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6580    3.2643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2411    4.0901    0.1499 N   0  0  3  0  0  0  0  0  0  0  0  0
    0.5459    4.1148    0.4439 N   0  0  3  0  0  0  0  0  0  0  0  0
   -3.9459    4.4592    1.5408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0036    3.8692   -0.6102 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0159    5.4676    0.7712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5213    4.1579   -0.5648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8383    4.5571    0.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9248    5.4069    1.9717 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2845    5.2260    1.8008 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1182    5.1703    2.9020 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5922    5.2959    4.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2325    5.4776    4.3451 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3994    5.5377    3.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1715   -0.8808    0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4602   -1.3458    1.4329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7978   -0.1365    2.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2122    4.9141    2.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0122    3.9976    2.8758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1738    4.4149    3.4982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5351    5.7488    3.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7346    6.6654    2.8091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5708    6.2488    2.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
 15 18  1  0  0  0  0
  8  9  2  0  0  0  0
 16 19  1  0  0  0  0
  9 10  1  0  0  0  0
 16 20  1  0  0  0  0
  6 10  1  0  0  0  0
 20 21  1  0  0  0  0
 18 21  1  0  0  0  0
  1  5  1  0  0  0  0
 19 22  1  0  0  0  0
  4 11  1  0  0  0  0
  6 12  1  0  0  0  0
  1  2  2  0  0  0  0
  8 13  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
  2  3  1  0  0  0  0
  5 28  1  0  0  0  0
  2 14  1  0  0  0  0
 28 29  1  0  0  0  0
  3  4  2  0  0  0  0
 29 30  1  0  0  0  0
 10 30  1  0  0  0  0
 13 15  1  0  0  0  0
 17 31  1  0  0  0  0
  4  5  1  0  0  0  0
 14 16  1  0  0  0  0
  6  7  2  0  0  0  0
 15 17  1  0  0  0  0
  7  8  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 31 36  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2003-M312-s001-mod

>  <DOI>
10.3390/M312

$$$$

File : molbank-2003-M311-s001.mol

 34 38  0  0  0  0  0  0  0  0999 V2000
    9.7042   -1.8500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1625   -1.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9542   -0.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3708   -0.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2042   -1.4750    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    9.3708   -3.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9958   -3.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1625   -3.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6625   -2.8917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2042   -3.2667    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    8.7875   -2.4333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9958   -0.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0375   -4.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6208   -3.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7458   -1.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0375   -3.2667    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   11.0375   -1.6417    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   11.4542   -3.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3292   -2.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5792   -1.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3292   -2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9125   -2.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5792   -0.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9125   -3.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2458   -4.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8292   -4.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1208   -3.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8292   -3.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2458   -3.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0792   -0.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0792    0.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5792    0.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0375    0.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0375   -0.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  2  0  0  0  0
 15 17  1  0  0  0  0
  7  8  1  0  0  0  0
 16 18  1  0  0  0  0
  8  9  2  0  0  0  0
 16 19  1  0  0  0  0
  9 10  1  0  0  0  0
 17 20  1  0  0  0  0
  6 10  1  0  0  0  0
 17 21  1  0  0  0  0
  1  5  1  0  0  0  0
 21 22  1  0  0  0  0
 19 22  1  0  0  0  0
  5 11  1  0  0  0  0
 20 23  1  0  0  0  0
 10 11  1  0  0  0  0
 18 24  1  0  0  0  0
  4 12  1  0  0  0  0
  1  2  2  0  0  0  0
  6 13  1  0  0  0  0
  2  3  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
  8 14  1  0  0  0  0
  3  4  2  0  0  0  0
  2 15  1  0  0  0  0
  4  5  1  0  0  0  0
 14 16  1  0  0  0  0
 23 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 23 34  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2003-M311-s001

>  <DOI>
10.3390/M311

$$$$

File : molbank-2003-M311-s001-mod.mol

 34 38  0  0  0  0  0  0  0  0999 V2000
   -0.0033    1.5213   -0.0166 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2370    1.9379   -0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0743    0.8185   -0.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2921   -0.2851   -0.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0060    0.1214   -0.0722 N   0  0  3  0  0  0  0  0  0  0  0  0
   -2.5831   -1.0949    1.9529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3986   -0.3285    2.7139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4197    0.9567    2.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6453    0.9614    1.1077 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1035   -0.3216    0.9570 N   0  0  3  0  0  0  0  0  0  0  0  0
   -1.1755   -0.7453   -0.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7718   -1.7123   -0.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2673   -2.5512    2.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1987    2.1335    2.6907 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6849    3.3755    0.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2666    3.1573    3.1815 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.0750    4.0323    1.2162 N   0  0  3  0  0  0  0  0  0  0  0  0
   -2.2768    2.5734    4.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6080    3.8486    2.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7368    5.3115    1.5056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3688    4.2192    1.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1032    3.9267    2.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1564    5.0552    1.9417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9395    2.2431    5.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3856    0.9578    5.6540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9936    0.6549    6.8579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1549    1.6370    7.8172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7080    2.9221    7.5727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0962    3.2240    6.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1700    5.0077    1.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4721    4.7726    1.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7607    4.5854    2.7419 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7473    4.6337    3.6807 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4458    4.8731    3.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  2  0  0  0  0
 15 17  1  0  0  0  0
  7  8  1  0  0  0  0
 16 18  1  0  0  0  0
  8  9  2  0  0  0  0
 16 19  1  0  0  0  0
  9 10  1  0  0  0  0
 17 20  1  0  0  0  0
  6 10  1  0  0  0  0
 17 21  1  0  0  0  0
  1  5  1  0  0  0  0
 21 22  1  0  0  0  0
 19 22  1  0  0  0  0
  5 11  1  0  0  0  0
 20 23  1  0  0  0  0
 10 11  1  0  0  0  0
 18 24  1  0  0  0  0
  4 12  1  0  0  0  0
  1  2  2  0  0  0  0
  6 13  1  0  0  0  0
  2  3  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
  8 14  1  0  0  0  0
  3  4  2  0  0  0  0
  2 15  1  0  0  0  0
  4  5  1  0  0  0  0
 14 16  1  0  0  0  0
 23 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 23 34  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2003-M311-s001-mod

>  <DOI>
10.3390/M311

$$$$

File : molbank-2003-M310-s001.mol

 22 24  0  0  0  0  0  0  0  0999 V2000
    5.4500    0.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9083    1.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7000    1.6083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1167    1.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    1.0250    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.1167   -1.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7417   -1.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9083   -0.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4083   -0.3917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -0.7250    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.5333    0.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7417    2.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7833   -1.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3667   -1.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4917    1.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7833   -0.7250    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.7833    0.8583    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    7.8250   -1.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    1.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2000    0.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2000   -0.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7833    0.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5 11  1  0  0  0  0
 10 11  1  0  0  0  0
  4 12  1  0  0  0  0
  1  2  2  0  0  0  0
  6 13  1  0  0  0  0
  2  3  1  0  0  0  0
  8 14  1  0  0  0  0
  3  4  2  0  0  0  0
  2 15  1  0  0  0  0
  4  5  1  0  0  0  0
 14 16  1  0  0  0  0
  6  7  2  0  0  0  0
 15 17  1  0  0  0  0
  7  8  1  0  0  0  0
 16 18  1  0  0  0  0
  8  9  2  0  0  0  0
 17 19  1  0  0  0  0
  9 10  1  0  0  0  0
 17 20  1  0  0  0  0
  6 10  1  0  0  0  0
 16 21  1  0  0  0  0
  1  5  1  0  0  0  0
 21 22  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2003-M310-s001

>  <DOI>
10.3390/M310

$$$$

File : molbank-2003-M310-s001-mod.mol

 22 24  0  0  0  0  0  0  0  0999 V2000
   -0.0157    1.3042    0.0092 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3364   -0.4228   -0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1193    0.6811   -0.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3092    1.7596   -0.0010 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.6164    4.6383    2.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6353    5.0966    2.8493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5814    4.5876    2.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3398    3.8528    1.3284 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0412    3.8660    1.0930 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.7361    3.1615    0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6260    0.7018   -0.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878    4.9379    2.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9372    4.8417    2.9904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2072   -0.9032    0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5217    3.5687    3.4323 N   0  0  3  0  0  0  0  0  0  0  0  0
   -2.0072   -0.6275    1.2168 N   0  0  3  0  0  0  0  0  0  0  0  0
   -3.5425    3.7887    4.4655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1724   -0.6636    2.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7077    0.6582    1.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0754    2.8202    2.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7753    1.3303    2.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
  5 11  1  0  0  0  0
 10 11  1  0  0  0  0
  4 12  1  0  0  0  0
  1  2  2  0  0  0  0
  6 13  1  0  0  0  0
  2  3  1  0  0  0  0
  8 14  1  0  0  0  0
  3  4  2  0  0  0  0
  2 15  1  0  0  0  0
  4  5  1  0  0  0  0
 14 16  1  0  0  0  0
  6  7  2  0  0  0  0
 15 17  1  0  0  0  0
  7  8  1  0  0  0  0
 16 18  1  0  0  0  0
  8  9  2  0  0  0  0
 17 19  1  0  0  0  0
  9 10  1  0  0  0  0
 17 20  1  0  0  0  0
  6 10  1  0  0  0  0
 16 21  1  0  0  0  0
  1  5  1  0  0  0  0
 21 22  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2003-M310-s001-mod

>  <DOI>
10.3390/M310

$$$$

File : molbank-2003-M309-s001.mol

 24 26  0  0  0  0  0  0  0  0999 V2000
    8.5167   -2.3833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9750   -2.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7667   -1.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1833   -1.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0167   -2.0083    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    8.1833   -4.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8083   -4.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9750   -3.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4750   -3.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0167   -3.8000    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    7.6000   -2.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8083   -1.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8500   -4.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4333   -4.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5583   -1.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8500   -3.8000    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    9.8500   -2.1750    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   10.4750   -4.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2667   -3.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3917   -1.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2667   -2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4167   -1.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4750   -4.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0583   -2.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4 12  1  0  0  0  0
  1  2  2  0  0  0  0
  6 13  1  0  0  0  0
  2  3  1  0  0  0  0
  8 14  1  0  0  0  0
  3  4  2  0  0  0  0
  2 15  1  0  0  0  0
  4  5  1  0  0  0  0
 14 16  1  0  0  0  0
  6  7  2  0  0  0  0
 15 17  1  0  0  0  0
  7  8  1  0  0  0  0
 16 18  1  0  0  0  0
  8  9  2  0  0  0  0
 16 19  1  0  0  0  0
  9 10  1  0  0  0  0
 17 20  1  0  0  0  0
  6 10  1  0  0  0  0
 17 21  1  0  0  0  0
  1  5  1  0  0  0  0
 20 22  1  0  0  0  0
  5 11  1  0  0  0  0
 18 23  1  0  0  0  0
 10 11  1  0  0  0  0
 21 24  1  0  0  0  0
 19 24  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2003-M309-s001

>  <DOI>
10.3390/M309

$$$$

File : molbank-2003-M309-s001-mod.mol

 24 26  0  0  0  0  0  0  0  0999 V2000
    0.2766    0.7821   -0.1928 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0758   -0.5016   -0.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3215   -1.1359    0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2775   -0.1864   -0.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6588    1.0060   -0.2391 N   0  0  3  0  0  0  0  0  0  0  0  0
    2.4571    3.9916    1.4741 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5721    4.6952    2.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2846    4.3605    1.7860 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3927    3.4891    0.8160 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7546    3.2368    0.6046 N   0  0  3  0  0  0  0  0  0  0  0  0
    2.3128    2.3098   -0.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7663   -0.4197   -0.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9583    4.0423    1.5955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0049    4.9093    2.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2665   -1.1779    0.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8077    3.8101    2.8927 N   0  0  3  0  0  0  0  0  0  0  0  0
   -1.9831   -0.6561    1.2421 N   0  0  3  0  0  0  0  0  0  0  0  0
   -2.8239    4.3171    3.8245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4249    3.0177    1.8207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1090   -0.6234    2.4223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5458    0.6726    0.9669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6830   -2.0485    2.7811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1359    4.9181    5.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4410    1.5413    2.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
  4 12  1  0  0  0  0
  1  2  2  0  0  0  0
  6 13  1  0  0  0  0
  2  3  1  0  0  0  0
  8 14  1  0  0  0  0
  3  4  2  0  0  0  0
  2 15  1  0  0  0  0
  4  5  1  0  0  0  0
 14 16  1  0  0  0  0
  6  7  2  0  0  0  0
 15 17  1  0  0  0  0
  7  8  1  0  0  0  0
 16 18  1  0  0  0  0
  8  9  2  0  0  0  0
 16 19  1  0  0  0  0
  9 10  1  0  0  0  0
 17 20  1  0  0  0  0
  6 10  1  0  0  0  0
 17 21  1  0  0  0  0
  1  5  1  0  0  0  0
 20 22  1  0  0  0  0
  5 11  1  0  0  0  0
 18 23  1  0  0  0  0
 10 11  1  0  0  0  0
 21 24  1  0  0  0  0
 19 24  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2003-M309-s001-mod

>  <DOI>
10.3390/M309

$$$$

File : molbank-2004-M392-s001.mol

 20 21  0  0  0  0  0  0  0  0999 V2000
   -2.3092   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3092   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5947   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8803   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8803   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5947   -0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1658   -1.8414    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.1658   -2.6664    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.5487   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1658   -0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6592   -0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4842   -1.6204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8967    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3092    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8967    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3092    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  6  1  1  0  0  0
  4  7  1  0  0  0
  7  8  1  0  0  0
  7  9  2  0  0  0
  5 10  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 13  1  0  0  0
 13 14  3  0  0  0
 12 15  2  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 19 12  1  0  0  0
 17 20  1  0  0  0
M  END
>  <MOL_ID>
molbank-2004-M392-s001

>  <DOI>
10.3390/M392

$$$$

File : molbank-2004-M392-s001-mod.mol

 20 21  0  0  0  0  0  0  0  0999 V2000
    0.0427    1.1728   -0.6829 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0429   -0.0381   -0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1915   -0.4916    0.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3456    0.2609    0.5732 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3541    1.4868   -0.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1887    1.9379   -0.7323 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5725   -0.2257    1.2434 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.5439   -1.2554    1.8934 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.6107    0.4036    1.1449 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5797    2.2957   -0.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5027    3.6517   -0.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7207    4.4735   -0.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2440    4.2849    0.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2454    4.7872    0.3797 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8259    5.3311   -1.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9629    6.0944   -1.5281 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9974    6.0105   -0.6132 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8992    5.1614    0.4747 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7649    4.3972    0.6568 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2365    6.8470   -0.8028 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  6  1  1  0  0  0
  4  7  1  0  0  0
  7  8  1  0  0  0
  7  9  2  0  0  0
  5 10  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 13  1  0  0  0
 13 14  3  0  0  0
 12 15  2  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 19 12  1  0  0  0
 17 20  1  0  0  0
M  END
>  <MOL_ID>
molbank-2004-M392-s001-mod

>  <DOI>
10.3390/M392

$$$$

File : molbank-2004-M391-s001.mol

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.0974    0.9832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2724    0.9832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0175    0.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6849   -0.2863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3524    0.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2329   -0.0564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6198    0.4957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1648    0.2407    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7779    0.7928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3364   -0.5662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9617    0.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5451    0.6106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3420    0.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5555   -0.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9721   -0.9832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1752   -0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3524   -0.6134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  5  1  2  0  0  0
  3  6  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 10  2  0  0  0
  8 11  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 16 11  1  0  0  0
 14 17  1  0  0  0
M  END
>  <MOL_ID>
molbank-2004-M391-s001

>  <DOI>
10.3390/M391

$$$$

File : molbank-2004-M391-s001-mod.mol

 17 18  0  0  0  0  0  0  0  0999 V2000
   -0.0171    1.4096    0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2946   -0.3762   -0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0550    0.7308   -0.0136 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2649    1.8168   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8033   -1.7947   -0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9547   -2.2475   -1.4094 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8350   -3.6097   -1.7436 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7641   -3.7982   -3.1503 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0613   -3.4782   -1.0379 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9856   -4.9712   -1.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0311   -5.6585   -1.7420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3648   -6.7265   -1.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6532   -7.1076    0.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6084   -6.4208    0.8520 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2778   -5.3555    0.2795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0740   -8.2713    0.7490 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  5  1  2  0  0  0
  3  6  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 10  2  0  0  0
  8 11  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 16 11  1  0  0  0
 14 17  1  0  0  0
M  END
>  <MOL_ID>
molbank-2004-M391-s001-mod

>  <DOI>
10.3390/M391

$$$$

File : molbank-2003-M308-s001.mol

 21 23  0  0  0  0  0  0  0  0999 V2000
    9.5417    0.3250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7917    1.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2083    1.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0417    0.7000    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    9.2083   -1.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8333   -1.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0000   -1.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5000   -0.7167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0417   -1.0917    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    8.6250   -0.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8333    1.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750   -2.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4583   -1.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5833    0.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8750   -1.0917    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   10.8750    0.5333    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   11.2917   -1.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1667   -0.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8208    0.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1667    0.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  5 11  1  0  0  0  0
 10 11  1  0  0  0  0
  4 12  1  0  0  0  0
  1  2  2  0  0  0  0
  6 13  1  0  0  0  0
  2  3  1  0  0  0  0
  8 14  1  0  0  0  0
  3  4  2  0  0  0  0
  2 15  1  0  0  0  0
  4  5  1  0  0  0  0
 14 16  1  0  0  0  0
  6  7  2  0  0  0  0
 15 17  1  0  0  0  0
  7  8  1  0  0  0  0
 16 18  1  0  0  0  0
  8  9  2  0  0  0  0
 16 19  1  0  0  0  0
  9 10  1  0  0  0  0
 17 20  1  0  0  0  0
  6 10  1  0  0  0  0
 17 21  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2003-M308-s001

>  <DOI>
10.3390/M308

$$$$

File : molbank-2003-M308-s001-mod.mol

 21 23  0  0  0  0  0  0  0  0999 V2000
   -0.0169    1.3977    0.0097 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2206    1.8218    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0650    0.7075   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2891   -0.4024    0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 N   0  0  3  0  0  0  0  0  0  0  0  0
   -3.6195   -0.4243   -0.4571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3325    0.5734   -1.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4318    1.5531   -1.4620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2220    1.1576   -1.1582 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3172   -0.0865   -0.5191 N   0  0  3  0  0  0  0  0  0  0  0  0
   -1.1830   -0.8683   -0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7778   -1.8279    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1824   -1.6863    0.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7854    2.8422   -2.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6520    3.2665   -0.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5847    3.6850   -2.2550 N   0  0  3  0  0  0  0  0  0  0  0  0
    0.4737    4.1212   -0.2162 N   0  0  3  0  0  0  0  0  0  0  0  0
   -2.9437    5.0836   -2.5248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7691    3.5762   -1.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8599    5.5348   -0.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2877    3.6970   -1.3993 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  5 11  1  0  0  0  0
 10 11  1  0  0  0  0
  4 12  1  0  0  0  0
  1  2  2  0  0  0  0
  6 13  1  0  0  0  0
  2  3  1  0  0  0  0
  8 14  1  0  0  0  0
  3  4  2  0  0  0  0
  2 15  1  0  0  0  0
  4  5  1  0  0  0  0
 14 16  1  0  0  0  0
  6  7  2  0  0  0  0
 15 17  1  0  0  0  0
  7  8  1  0  0  0  0
 16 18  1  0  0  0  0
  8  9  2  0  0  0  0
 16 19  1  0  0  0  0
  9 10  1  0  0  0  0
 17 20  1  0  0  0  0
  6 10  1  0  0  0  0
 17 21  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2003-M308-s001-mod

>  <DOI>
10.3390/M308

$$$$

File : molbank-2004-M390-s001.mol

 21 23  0  0  0  0  0  0  0  0999 V2000
    1.8677    0.6287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0427    0.6287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5283   -0.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7119   -0.8206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4552   -1.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1985   -0.8206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3821   -0.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4758   -0.2169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0669   -1.3350    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0850   -0.6071    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8435   -1.3350    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9954   -0.6071    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4552   -2.0036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0551    0.5671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8520    0.3536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5664    0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5664    1.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2809    2.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9954    1.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9954    0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2809    0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  7  1  1  0  0  0
  3  8  1  0  0  0
  8  7  1  0  0  0
  4  9  1  0  0  0
  4 10  1  0  0  0
  6 11  1  0  0  0
  6 12  1  0  0  0
  5 13  2  0  0  0
  3 14  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 21 16  1  0  0  0
M  END
>  <MOL_ID>
molbank-2004-M390-s001

>  <DOI>
10.3390/M390

$$$$

File : molbank-2004-M390-s001-mod.mol

 21 23  0  0  0  0  0  0  0  0999 V2000
   -0.0158    1.3105    0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4518   -0.4512   -0.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9135   -0.6244    1.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5863    0.6630    2.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8784    1.9667    1.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4213    1.7970   -0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1672    0.6858   -0.5560 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0366   -2.0038    2.2060 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6908   -0.9236    1.4945 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9645    3.3134    2.2351 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    2.3134    1.5122 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1124    0.6505    3.2894 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6549   -1.7247   -0.8375 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7724   -2.7440   -0.3637 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8262   -3.9477   -0.9922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0027   -4.9824   -0.5838 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0539   -6.2051   -1.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9358   -6.3981   -2.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7634   -5.3686   -2.6802 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7062   -4.1421   -2.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  7  1  1  0  0  0
  3  8  1  0  0  0
  8  7  1  0  0  0
  4  9  1  0  0  0
  4 10  1  0  0  0
  6 11  1  0  0  0
  6 12  1  0  0  0
  5 13  2  0  0  0
  3 14  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 21 16  1  0  0  0
M  END
>  <MOL_ID>
molbank-2004-M390-s001-mod

>  <DOI>
10.3390/M390

$$$$

File : molbank-2004-M389-s001.mol

 21 23  0  0  0  0  0  0  0  0999 V2000
   -2.5888   -0.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2553    0.4629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6676    0.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8760    0.2128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8135    1.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9381    0.4463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2091   -0.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1826   -0.7189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7725    0.9257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2595   -0.2290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1169   -0.9043    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2945   -0.1888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2970   -1.6183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7084   -0.9043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1192   -1.6214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9438   -1.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3573   -0.9064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9402   -0.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1170   -0.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1826   -0.9053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9419   -0.9057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0
  2  3  1  0  0  0
  1  4  1  0  0  0
  4  5  1  0  0  0
  5  3  1  0  0  0
  3  6  1  0  0  0
  6  7  1  0  0  0
  7  4  1  0  0  0
  1  8  2  0  0  0
  2  9  1  0  0  0
  2 10  1  0  0  0
 11 12  2  0  0  0
 11 13  2  0  0  0
 11 14  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 19 14  1  0  0  0
 17 20  1  0  0  0
  7 21  1  0  0  0
 11 21  1  0  0  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  1  21
M  SBL   1  2  22  23
M  SMT   1 N
M  SBV   1 22   -5.3855    4.7683
M  SBV   1 23   -6.4776    5.5478
M  END
>  <MOL_ID>
molbank-2004-M389-s001

>  <DOI>
10.3390/M389

$$$$

File : molbank-2004-M389-s001-mod.mol

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.2938    1.4811    0.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3986   -0.6664   -0.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8193    1.6098    0.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1343    0.4760   -0.9932 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0924   -0.5489    1.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3662    0.9634    1.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5729    2.4454    0.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6640   -0.5524    1.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8888   -0.2453   -1.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4847    1.3701    2.9857 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6700    2.2895    3.7000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8767    1.5647    2.7768 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3163   -0.1823    3.8019 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3072   -1.1385    3.6799 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1750   -2.3564    4.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0522   -2.6181    5.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0617   -1.6616    5.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1959   -0.4420    4.5689 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9076   -3.9462    5.7802 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8043    1.2109    1.4843 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0
  2  3  1  0  0  0
  1  4  1  0  0  0
  4  5  1  0  0  0
  5  3  1  0  0  0
  3  6  1  0  0  0
  6  7  1  0  0  0
  7  4  1  0  0  0
  1  8  2  0  0  0
  2  9  1  0  0  0
  2 10  1  0  0  0
 11 12  2  0  0  0
 11 13  2  0  0  0
 11 14  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 19 14  1  0  0  0
 17 20  1  0  0  0
  7 21  1  0  0  0
 11 21  1  0  0  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  1  21
M  SBL   1  2  22  23
M  SMT   1 N
M  SBV   1 22   -5.3855    4.7683
M  SBV   1 23   -6.4776    5.5478
M  END
>  <MOL_ID>
molbank-2004-M389-s001-mod

>  <DOI>
10.3390/M389

$$$$

File : molbank-2003-M307-s001.mol

 28 30  0  0  0  0  0  0  0  0999 V2000
   10.7254   -6.0858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4807   -6.2434    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   11.8998   -5.4488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2980   -4.8843    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.5706   -5.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7137   -5.2861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3214   -4.0560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8161   -4.9248    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.0617   -4.5713    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1686   -4.1693    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4611   -5.6760    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.0470   -3.6634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0417   -2.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7566   -2.4218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7516   -1.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0331   -1.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3182   -1.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3267   -2.4333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7371   -9.0774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9427   -9.0803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8206   -7.1462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8821   -8.0395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4990   -7.6447    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.2469   -8.4118    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4148   -8.4118    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1559   -7.6294    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3702   -7.3837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0267   -0.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  2  0  0  0  0
  4  7  1  0  0  0  0
 14 15  1  0  0  0  0
  2  3  1  0  0  0  0
 15 16  2  0  0  0  0
  3  4  1  0  0  0  0
 16 17  1  0  0  0  0
  4  5  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
  5  1  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  5  8  1  0  0  0  0
  1  2  1  0  0  0  0
  7 12  2  0  0  0  0
  3  6  2  0  0  0  0
 12 13  1  0  0  0  0
 26 21  1  0  0  0  0
 26 25  1  0  0  0  0
 21 23  1  0  0  0  0
 25 24  1  0  0  0  0
 23 24  1  0  0  0  0
 26 27  1  1  0  0  0
 27 22  1  0  0  0  0
 24 19  1  6  0  0  0
 25 20  1  6  0  0  0
  2 23  1  0  0  0  0
 16 28  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2003-M307-s001

>  <DOI>
10.3390/M307

$$$$

File : molbank-2003-M307-s001-mod.mol

 28 30  0  0  0  0  0  0  0  0999 V2000
   -0.0152    1.2715    0.0090 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2565    1.8362   -0.0001 N   0  0  3  0  0  0  0  0  0  0  0  0
    2.2118    0.8831   -0.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4549   -0.4313   -0.0141 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4142    1.0428   -0.0255 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7533   -1.1983   -1.2261 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1983   -0.9151    0.0093 C   0  0  3  0  0  0  0  0  0  0  0  0
   -2.3671   -0.1464    0.0244 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1822   -1.7169   -1.1370 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1600   -1.7278    1.1474 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8953   -1.6444   -1.4120 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1745   -2.3619   -2.5457 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4592   -2.8655   -2.7582 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7319   -3.5918   -3.8989 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7358   -3.8211   -4.8315 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4605   -3.3249   -4.6271 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1739   -2.5974   -3.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7545    3.4228    0.9080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7918    5.9775    0.3965 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2273    3.8533   -1.2850 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7170    5.9279   -2.6597 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5234    3.2767    0.0051 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.5476    4.0091    0.9610 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5327    5.4416    0.3741 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0165    5.2600   -1.0777 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3283    6.0191   -1.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0415   -4.6146   -6.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  2  0  0  0  0
  4  7  1  0  0  0  0
 14 15  1  0  0  0  0
  2  3  1  0  0  0  0
 15 16  2  0  0  0  0
  3  4  1  0  0  0  0
 16 17  1  0  0  0  0
  4  5  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
  5  1  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  5  8  1  0  0  0  0
  1  2  1  0  0  0  0
  7 12  2  0  0  0  0
  3  6  2  0  0  0  0
 12 13  1  0  0  0  0
 26 21  1  0  0  0  0
 26 25  1  0  0  0  0
 21 23  1  0  0  0  0
 25 24  1  0  0  0  0
 23 24  1  0  0  0  0
 26 27  1  0  0  0  0
 27 22  1  0  0  0  0
 24 19  1  0  0  0  0
 25 20  1  0  0  0  0
  2 23  1  0  0  0  0
 16 28  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2003-M307-s001-mod

>  <DOI>
10.3390/M307

$$$$

File : molbank-2004-M388-s001.mol

 15 15  0  0  0  0  0  0  0  0999 V2000
   -2.1987   -0.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3737   -0.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1187    0.0426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.5275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4536    0.0426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2382    0.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3341    0.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3804   -0.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0948    0.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8093   -0.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5238    0.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8093   -0.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2382   -0.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  5  1  2  0  0  0
  5  6  1  0  0  0
  3  7  1  0  0  0
  4  8  1  0  0  0
  4  9  1  0  0  0
  7 10  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 14  2  0  0  0
 13 15  1  0  0  0
M  END
>  <MOL_ID>
molbank-2004-M388-s001

>  <DOI>
10.3390/M388

$$$$

File : molbank-2004-M388-s001-mod.mol

 15 15  0  0  0  0  0  0  0  0999 V2000
   -0.0184    1.5068    0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4457   -0.3798    0.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2229    0.8880   -0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1928    1.9933    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5206    3.4642    0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5486   -0.6082    1.9188 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3410    1.1872    0.9863 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7978    0.7152   -1.4217 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7497   -1.8286    2.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3320   -2.8262    2.9661 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5566   -4.0106    3.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2141   -5.1372    4.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6160   -4.0861    3.0315 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1902   -6.2446    4.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  5  1  2  0  0  0
  5  6  1  0  0  0
  3  7  1  0  0  0
  4  8  1  0  0  0
  4  9  1  0  0  0
  7 10  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 14  2  0  0  0
 13 15  1  0  0  0
M  END
>  <MOL_ID>
molbank-2004-M388-s001-mod

>  <DOI>
10.3390/M388

$$$$

File : molbank-2003-M306-s001.mol

 37 39  0  0  0  0  0  0  0  0999 V2000
   -0.6621   -3.7150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0932   -3.8725    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    0.5123   -3.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0895   -2.5135    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.8169   -2.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3262   -2.9152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0661   -1.6852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5714   -2.5539    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -2.3258   -2.2004    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2189   -1.7985    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9264   -3.3052    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6595   -1.2925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6542   -0.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3691   -0.0510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3641    0.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6456    1.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0693    0.7613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0608   -0.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3496   -6.7066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4448   -6.7095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5669   -4.7753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5054   -5.6687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1115   -5.2738    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.1406   -6.0409    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9727   -6.0409    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2316   -5.2586    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0173   -5.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6392    2.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3292   -5.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7393   -4.9522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7428   -6.3791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0973   -6.9974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1743   -7.7065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6730   -6.5763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0182   -7.4639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5083   -8.1295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8033   -7.5555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 18 13  1  0  0  0  0
  5  1  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  5  8  1  0  0  0  0
  1  2  1  0  0  0  0
  7 12  2  0  0  0  0
  3  6  2  0  0  0  0
 12 13  1  0  0  0  0
 26 21  1  0  0  0  0
 26 25  1  0  0  0  0
 21 23  1  0  0  0  0
 25 24  1  0  0  0  0
 23 24  1  0  0  0  0
 26 27  1  1  0  0  0
 27 22  1  0  0  0  0
 24 19  1  6  0  0  0
 25 20  1  6  0  0  0
  2 23  1  0  0  0  0
 16 28  1  0  0  0  0
 13 14  2  0  0  0  0
 22 29  1  0  0  0  0
  4  7  1  0  0  0  0
 29 30  2  0  0  0  0
 14 15  1  0  0  0  0
 29 31  1  0  0  0  0
  2  3  1  0  0  0  0
 20 32  1  0  0  0  0
 15 16  2  0  0  0  0
 32 33  2  0  0  0  0
  3  4  1  0  0  0  0
 32 34  1  0  0  0  0
 16 17  1  0  0  0  0
 19 35  1  0  0  0  0
  4  5  1  0  0  0  0
 35 36  2  0  0  0  0
 17 18  2  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2003-M306-s001

>  <DOI>
10.3390/M306

$$$$

File : molbank-2003-M306-s001-mod.mol

 37 39  0  0  0  0  0  0  0  0999 V2000
    1.0066    1.0776    0.9789 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1867    1.8944   -0.1332 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.1068    1.1830   -1.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8466   -0.2442   -0.8345 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.8085   -0.1457    0.6762 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2180    1.5953   -2.4125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4388   -0.7187   -1.3529 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5801   -1.2804    1.6413 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.5479   -0.7818    2.9481 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6384   -1.9027    1.3495 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6187   -2.2100    1.5223 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5961   -0.8737   -2.5731 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7985   -1.3176   -3.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8504   -1.5907   -2.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0599   -2.0318   -2.6768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2319   -2.2041   -4.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1935   -1.9357   -4.9131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9790   -1.4931   -4.4313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9396    3.4231    0.6292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9698    6.0072    0.1788 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2408    3.9423   -1.3675 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8231    6.0680   -2.5777 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4311    3.3375   -0.0703 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.3649    4.0337    0.8132 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3806    5.4801    0.2614 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9923    5.3407   -1.1461 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3062    6.1210   -1.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5560   -2.6867   -4.5726 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9788    6.7081   -2.8148 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5401    7.2933   -1.9190 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5764    6.6969   -4.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1091    7.3403    0.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1349    8.0434    0.3788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4806    7.9599    0.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6715    3.2049    1.7330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2008    3.4266    2.8235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0801    2.6833    1.6122 C   0  0  0  0  0  0  0  0  0  0  0  0
 18 13  1  0  0  0  0
  5  1  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  5  8  1  0  0  0  0
  1  2  1  0  0  0  0
  7 12  2  0  0  0  0
  3  6  2  0  0  0  0
 12 13  1  0  0  0  0
 26 21  1  0  0  0  0
 26 25  1  0  0  0  0
 21 23  1  0  0  0  0
 25 24  1  0  0  0  0
 23 24  1  0  0  0  0
 26 27  1  0  0  0  0
 27 22  1  0  0  0  0
 24 19  1  0  0  0  0
 25 20  1  0  0  0  0
  2 23  1  0  0  0  0
 16 28  1  0  0  0  0
 13 14  2  0  0  0  0
 22 29  1  0  0  0  0
  4  7  1  0  0  0  0
 29 30  2  0  0  0  0
 14 15  1  0  0  0  0
 29 31  1  0  0  0  0
  2  3  1  0  0  0  0
 20 32  1  0  0  0  0
 15 16  2  0  0  0  0
 32 33  2  0  0  0  0
  3  4  1  0  0  0  0
 32 34  1  0  0  0  0
 16 17  1  0  0  0  0
 19 35  1  0  0  0  0
  4  5  1  0  0  0  0
 35 36  2  0  0  0  0
 17 18  2  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2003-M306-s001-mod

>  <DOI>
10.3390/M306

$$$$

File : molbank-2004-M387-s001.mol

 11 11  0  0  0  0  0  0  0  0999 V2000
    1.3523    1.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5554    0.8871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5122    0.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2824   -0.2325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8016    0.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1797   -0.3861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9247   -0.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0047   -0.3861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4172   -1.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4172    0.3283    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.8016   -0.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  5  1  1  0  0  0
  3  6  1  0  0  0
  3  7  1  0  0  0
  6  8  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  8 11  1  0  0  0
M  END
>  <MOL_ID>
molbank-2004-M387-s001

>  <DOI>
10.3390/M387

$$$$

File : molbank-2004-M387-s001-mod.mol

 11 11  0  0  0  0  0  0  0  0999 V2000
    0.2382    1.3386   -0.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1205   -0.0949    0.0771 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3858   -0.5953    0.5290 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2798    0.5137    0.7229 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7675    1.5574   -0.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2004   -1.3432    1.8508 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9665   -1.5465   -0.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4923   -0.4335    2.8566 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2770    0.8717    3.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3239   -0.0374    2.2167 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.4130   -1.1371    4.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  5  1  1  0  0  0
  3  6  1  0  0  0
  3  7  1  0  0  0
  6  8  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  8 11  1  0  0  0
M  END
>  <MOL_ID>
molbank-2004-M387-s001-mod

>  <DOI>
10.3390/M387

$$$$

File : molbank-2004-M386-s001.mol

 16 19  0  0  0  0  0  0  0  0999 V2000
   -1.4289   -0.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.5638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.9763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.9763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.5638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8176    1.2618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4051    0.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4199    0.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8324    1.2618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4199    1.9763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4051    1.9763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  6  1  1  0  0  0
  4  7  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
 10  5  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 16 11  2  0  0  0
 12  6  1  0  0  0
 13 10  1  0  0  0
M  END
>  <MOL_ID>
molbank-2004-M386-s001

>  <DOI>
10.3390/M386

$$$$

File : molbank-2004-M386-s001-mod.mol

 16 19  0  0  0  0  0  0  0  0999 V2000
   -0.0168    1.3898    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1596   -0.7332   -0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3904   -0.0549   -0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3543    1.3421   -0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1748    2.0952    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6546   -0.6686   -0.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7729    0.1194   -0.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7198    1.5124   -0.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4933    2.1552   -0.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9080    4.6501    0.0203 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5888    3.5111    0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0069    3.5478   -0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6278    4.7206   -0.0155 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9313    5.8412   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5457    5.8053    0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  6  1  1  0  0  0
  4  7  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
 10  5  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 16 11  2  0  0  0
 12  6  1  0  0  0
 13 10  1  0  0  0
M  END
>  <MOL_ID>
molbank-2004-M386-s001-mod

>  <DOI>
10.3390/M386

$$$$

File : molbank-2004-M385-s001.mol

 25 26  0  0  0  0  0  0  0  0999 V2000
   -1.7860    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7863    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7863   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7863    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7863   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5008    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5008    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2153    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5008   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5008   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2153   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005   -0.8250    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.2153   -0.4120    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.5008   -1.6495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  6  1  1  0  0  0
  4  7  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
 10  5  1  0  0  0
  9 11  2  0  0  0
  8 12  2  0  0  0
 11 13  1  0  0  0
 12 14  1  0  0  0
 13 15  2  0  0  0
 13 16  1  0  0  0
 16 17  1  0  0  0
 16 18  1  0  0  0
 14 19  2  0  0  0
 14 20  1  0  0  0
 20 21  1  0  0  0
 20 22  1  0  0  0
  2 23  1  0  0  0
 23 24  1  0  0  0
 23 25  2  0  0  0
M  END
>  <MOL_ID>
molbank-2004-M385-s001

>  <DOI>
10.3390/M385

$$$$

File : molbank-2004-M385-s001-mod.mol

 25 26  0  0  0  0  0  0  0  0999 V2000
   -0.0167    1.3796    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2046   -0.6837   -0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4006    0.0223   -0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3816    1.4185   -0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1669    2.0917    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6136   -0.6745    0.0052 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7677    0.0446   -0.2631 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7515    1.4609    0.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5747    2.1481   -0.0450 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8261    2.0417    0.8461 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8492   -0.5068   -0.9155 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7536    3.3765    1.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8077   -1.8432   -1.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7429    4.0220    1.0684 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9286    4.0116    1.9643 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8811    5.5279    1.7657 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8683    3.6909    3.4591 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8179   -2.5161   -1.1231 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903   -2.4461   -2.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9432   -3.0646   -1.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5056   -3.5302   -3.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2713   -0.7587    0.0050 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.3330   -0.1618    0.0142 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.2575   -1.9766   -0.0017 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  6  1  1  0  0  0
  4  7  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
 10  5  1  0  0  0
  9 11  2  0  0  0
  8 12  2  0  0  0
 11 13  1  0  0  0
 12 14  1  0  0  0
 13 15  2  0  0  0
 13 16  1  0  0  0
 16 17  1  0  0  0
 16 18  1  0  0  0
 14 19  2  0  0  0
 14 20  1  0  0  0
 20 21  1  0  0  0
 20 22  1  0  0  0
  2 23  1  0  0  0
 23 24  1  0  0  0
 23 25  2  0  0  0
M  END
>  <MOL_ID>
molbank-2004-M385-s001-mod

>  <DOI>
10.3390/M385

$$$$

File : molbank-2004-M384-s001.mol

 23 24  0  0  0  0  0  0  0  0999 V2000
   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  6  1  1  0  0  0
  4  7  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
 10  5  1  0  0  0
  9 11  2  0  0  0
  8 12  2  0  0  0
 11 13  1  0  0  0
 12 14  1  0  0  0
 13 15  2  0  0  0
 13 16  1  0  0  0
 16 17  1  0  0  0
 16 18  1  0  0  0
 14 19  2  0  0  0
 14 20  1  0  0  0
 20 21  1  0  0  0
 20 22  1  0  0  0
  2 23  1  0  0  0
M  END
>  <MOL_ID>
molbank-2004-M384-s001

>  <DOI>
10.3390/M384

$$$$

File : molbank-2004-M384-s001-mod.mol

 23 24  0  0  0  0  0  0  0  0999 V2000
   -0.0167    1.3796    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2046   -0.6837   -0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4006    0.0223   -0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3816    1.4185   -0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1669    2.0917    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6136   -0.6745    0.0052 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7677    0.0446   -0.2631 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7515    1.4609    0.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5747    2.1481   -0.0450 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8258    2.0415    0.8469 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8492   -0.5068   -0.9155 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7533    3.3762    1.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8077   -1.8432   -1.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7429    4.0220    1.0684 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9280    4.0111    1.9658 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8506    4.6554    0.9292 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4262    5.0814    2.9372 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8179   -2.5161   -1.1231 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903   -2.4461   -2.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9432   -3.0646   -1.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5056   -3.5302   -3.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2944   -0.7724    0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  6  1  1  0  0  0
  4  7  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
 10  5  1  0  0  0
  9 11  2  0  0  0
  8 12  2  0  0  0
 11 13  1  0  0  0
 12 14  1  0  0  0
 13 15  2  0  0  0
 13 16  1  0  0  0
 16 17  1  0  0  0
 16 18  1  0  0  0
 14 19  2  0  0  0
 14 20  1  0  0  0
 20 21  1  0  0  0
 20 22  1  0  0  0
  2 23  1  0  0  0
M  END
>  <MOL_ID>
molbank-2004-M384-s001-mod

>  <DOI>
10.3390/M384

$$$$

File : molbank-2004-M383-s001.mol

 22 23  0  0  0  0  0  0  0  0999 V2000
   -2.5006    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  6  1  1  0  0  0
  4  7  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
 10  5  1  0  0  0
  9 11  2  0  0  0
  8 12  2  0  0  0
 11 13  1  0  0  0
 12 14  1  0  0  0
 13 15  2  0  0  0
 13 16  1  0  0  0
 16 17  1  0  0  0
 16 18  1  0  0  0
 14 19  2  0  0  0
 14 20  1  0  0  0
 20 21  1  0  0  0
 20 22  1  0  0  0
M  END
>  <MOL_ID>
molbank-2004-M383-s001

>  <DOI>
10.3390/M383

$$$$

File : molbank-2004-M383-s001-mod.mol

 22 23  0  0  0  0  0  0  0  0999 V2000
   -0.0167    1.3796    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2046   -0.6837   -0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4006    0.0223   -0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3816    1.4185   -0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1669    2.0917    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6136   -0.6745    0.0052 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7677    0.0446   -0.2631 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7515    1.4609    0.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5747    2.1481   -0.0450 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8261    2.0417    0.8461 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8492   -0.5068   -0.9155 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7536    3.3765    1.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8077   -1.8432   -1.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7429    4.0220    1.0684 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9286    4.0116    1.9643 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8811    5.5279    1.7657 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8683    3.6909    3.4591 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8179   -2.5161   -1.1231 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903   -2.4461   -2.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9871   -3.9631   -1.8488 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9013   -2.1279   -3.5421 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  6  1  1  0  0  0
  4  7  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
 10  5  1  0  0  0
  9 11  2  0  0  0
  8 12  2  0  0  0
 11 13  1  0  0  0
 12 14  1  0  0  0
 13 15  2  0  0  0
 13 16  1  0  0  0
 16 17  1  0  0  0
 16 18  1  0  0  0
 14 19  2  0  0  0
 14 20  1  0  0  0
 20 21  1  0  0  0
 20 22  1  0  0  0
M  END
>  <MOL_ID>
molbank-2004-M383-s001-mod

>  <DOI>
10.3390/M383

$$$$

File : molbank-2004-M382-s001.mol

 20 22  0  0  0  0  0  0  0  0999 V2000
   -2.1434   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4991   -1.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9840   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4991   -0.3638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  6  1  1  0  0  0
  4  7  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
 10  5  1  0  0  0
  8 11  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 13  9  1  0  0  0
  1 14  2  0  0  0
 10 15  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 18 20  1  0  0  0
M  END
>  <MOL_ID>
molbank-2004-M382-s001

>  <DOI>
10.3390/M382

$$$$

File : molbank-2004-M382-s001-mod.mol

 20 22  0  0  0  0  0  0  0  0999 V2000
   -1.1592    2.6045    0.7280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4791    1.2577    1.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4857    0.3576    1.2139 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9016    0.8279    1.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1502    2.1870    0.8690 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1115    3.0304    0.6684 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9639   -0.0521    1.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2667    0.4235    1.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5183    1.7813    1.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4559    2.6537    0.8022 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5899   -0.1952    1.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4846    0.7838    1.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8579    1.9451    1.0077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0606    3.4003    0.5352 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6961    3.9654    0.5326 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8398    4.3296   -0.8417 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0990    5.8106   -0.9445 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4644    6.5260   -1.8397 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5726    5.8509   -2.8497 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6260    8.0242   -1.8596 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  6  1  1  0  0  0
  4  7  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
 10  5  1  0  0  0
  8 11  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 13  9  1  0  0  0
  1 14  2  0  0  0
 10 15  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 18 20  1  0  0  0
M  END
>  <MOL_ID>
molbank-2004-M382-s001-mod

>  <DOI>
10.3390/M382

$$$$

File : molbank-2004-M381-s001.mol

 24 26  0  0  0  0  0  0  0  0999 V2000
   -2.6282    1.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6282    0.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9138    0.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1993    0.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1993    1.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9138    1.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3427    0.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3427   -0.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4848    1.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4848    2.6479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2297    1.4104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2297    0.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4848    0.1729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4848   -0.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2297   -1.0646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9441   -0.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9441    0.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7288   -0.9071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2137   -0.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7288    0.4278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9837   -1.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7907   -1.8632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3427   -1.2501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0456   -2.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  6  1  1  0  0  0
  2  7  1  0  0  0
  7  8  1  0  0  0
  5  9  1  0  0  0
  9 10  2  0  0  0
  9 11  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 17 12  1  0  0  0
 16 18  1  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 20 17  1  0  0  0
 18 21  1  0  0  0
 21 22  1  0  0  0
 22 23  1  0  0  0
 22 24  2  0  0  0
M  END
>  <MOL_ID>
molbank-2004-M381-s001

>  <DOI>
10.3390/M381

$$$$

File : molbank-2004-M381-s001-mod.mol

 24 26  0  0  0  0  0  0  0  0999 V2000
   -0.0168    1.3858    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130   -0.6864   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3993    0.0126   -0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3847    1.4100   -0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1651    2.0923    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1649   -0.6967    0.0099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0730   -2.1227    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6536    2.1631   -0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7136    1.5679   -0.0322 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    3.5108   -0.0123 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8309    4.2191   -0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9977    3.5844   -0.0326 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1384    4.2497   -0.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1893    5.5651   -0.0319 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0732    6.2855   -0.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    5.6236   -0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7857    7.6271   -0.0073 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4287    7.7540    0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8716    6.5777   -0.0015 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7588    8.7222   -0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1730    9.0243   -1.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1697    8.3113   -2.0078 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5675    9.9806   -2.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  6  1  1  0  0  0
  2  7  1  0  0  0
  7  8  1  0  0  0
  5  9  1  0  0  0
  9 10  2  0  0  0
  9 11  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 17 12  1  0  0  0
 16 18  1  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 20 17  1  0  0  0
 18 21  1  0  0  0
 21 22  1  0  0  0
 22 23  1  0  0  0
 22 24  2  0  0  0
M  END
>  <MOL_ID>
molbank-2004-M381-s001-mod

>  <DOI>
10.3390/M381

$$$$

File : molbank-2004-M380-s001.mol

 20 20  0  0  0  0  0  0  0  0999 V2000
    0.6336    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480    0.6740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336   -0.5635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.9760    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4914    0.2615    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -0.5635    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.4530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -0.4530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6664    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0789    0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0789   -0.4530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4914    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0
  1  3  2  0  0  0
  2  4  1  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
  4  7  1  0  0  0
  7  8  1  0  0  0
  7  9  1  0  0  0
  7 10  1  0  0  0
  1 11  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 16 11  1  0  0  0
 14 17  1  0  0  0
 17 18  1  0  0  0
 17 19  1  0  0  0
 17 20  1  0  0  0
M  END
>  <MOL_ID>
molbank-2004-M380-s001

>  <DOI>
10.3390/M380

$$$$

File : molbank-2004-M380-s001-mod.mol

 20 20  0  0  0  0  0  0  0  0999 V2000
   -0.0162    1.3429    0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0274    1.9645    0.0028 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3046   -0.6456   -0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0688   -0.2172   -1.2682 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927   -0.2306    1.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1247   -2.1650   -0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1960   -2.6540   -1.4863 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7421   -2.9615   -0.0400 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2241   -2.6698    1.4578 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3054    2.0641    0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3280    3.4601    0.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5354    4.1272    0.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7223    3.4160    0.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7072    2.0324    0.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5069    1.3527    0.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0375    4.1517    0.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1372    5.0373   -1.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1868    3.1417    0.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1238    5.0229    1.3049 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0
  1  3  2  0  0  0
  2  4  1  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
  4  7  1  0  0  0
  7  8  1  0  0  0
  7  9  1  0  0  0
  7 10  1  0  0  0
  1 11  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 16 11  1  0  0  0
 14 17  1  0  0  0
 17 18  1  0  0  0
 17 19  1  0  0  0
 17 20  1  0  0  0
M  END
>  <MOL_ID>
molbank-2004-M380-s001-mod

>  <DOI>
10.3390/M380

$$$$

File : molbank-2003-M304-s001.mol

 19 21  0  0  0  0  0  0  0  0999 V2000
    5.8458   -6.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4083   -6.4208    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9623   -6.0995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9627   -5.4560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4044   -5.1310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8414   -5.4578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2874   -6.4249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2833   -7.0750    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.8416   -7.4038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4077   -7.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1708   -6.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1667   -7.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7249   -7.3996    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7332   -6.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8874   -8.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3958   -7.9541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2833   -5.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0458   -6.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5260   -5.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  1  0  0  0
  2  3  1  6  0  0  0
  3  4  1  0  0  0  0
  2 18  1  1  0  0  0
  7  8  1  0  0  0  0
  7  1  1  0  0  0  0
  8  9  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
  7 14  1  0  0  0  0
  9 10  1  0  0  0  0
 13 15  1  1  0  0  0
 10  2  1  0  0  0  0
 13 16  1  6  0  0  0
  7 17  1  1  0  0  0
 11 12  1  0  0  0  0
  4  5  2  0  0  0  0
  4 19  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2003-M304-s001

>  <DOI>
10.3390/M304

$$$$

File : molbank-2003-M304-s001-mod.mol

 19 21  0  0  0  0  0  0  0  0999 V2000
    0.6345    1.5824   -0.6375 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7254    0.0597   -0.6568 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1157   -0.2850   -2.0093 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1845    0.3728   -2.5154 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6573    1.4906   -2.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0358    2.1658   -0.8284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0685    2.1603    0.5892 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4357    1.4917    0.6996 C   0  0  3  0  0  0  0  0  0  0  0  0
   -1.2596   -0.0127    0.8895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6330   -0.5842   -0.3880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1004    4.2646    1.4835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4851    3.6247    1.5010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3872    2.1082    1.7023 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2697    3.6666    0.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0378    1.7871    3.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8047    1.5454    1.4362 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7805    1.9851    1.8420 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7810   -0.5111    0.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8738   -0.2226   -3.7179 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  2 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7  1  1  0  0  0  0
  8  9  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
  7 14  1  0  0  0  0
  9 10  1  0  0  0  0
 13 15  1  0  0  0  0
 10  2  1  0  0  0  0
 13 16  1  0  0  0  0
  7 17  1  0  0  0  0
 11 12  1  0  0  0  0
  4  5  2  0  0  0  0
  4 19  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2003-M304-s001-mod

>  <DOI>
10.3390/M304

$$$$

File : molbank-2004-M379-s001.mol

 17 17  0  0  0  0  0  0  0  0999 V2000
    0.2211    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355    0.6740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2211   -0.5635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.9760    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.2615    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.5635    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -0.4530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164   -0.4530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0789    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0
  1  3  2  0  0  0
  2  4  1  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
  4  7  1  0  0  0
  7  8  1  0  0  0
  7  9  1  0  0  0
  7 10  1  0  0  0
  1 11  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 16 11  1  0  0  0
 14 17  1  0  0  0
M  END
>  <MOL_ID>
molbank-2004-M379-s001

>  <DOI>
10.3390/M379

$$$$

File : molbank-2004-M379-s001-mod.mol

 17 17  0  0  0  0  0  0  0  0999 V2000
   -0.0162    1.3429    0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0274    1.9645    0.0028 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3046   -0.6456   -0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0688   -0.2172   -1.2682 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927   -0.2306    1.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1247   -2.1650   -0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1960   -2.6540   -1.4863 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7421   -2.9615   -0.0400 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2241   -2.6698    1.4578 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3054    2.0641    0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3280    3.4601    0.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5354    4.1272    0.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7223    3.4160    0.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7072    2.0324    0.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5069    1.3527    0.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0375    4.1517    0.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0
  1  3  2  0  0  0
  2  4  1  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
  4  7  1  0  0  0
  7  8  1  0  0  0
  7  9  1  0  0  0
  7 10  1  0  0  0
  1 11  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 16 11  1  0  0  0
 14 17  1  0  0  0
M  END
>  <MOL_ID>
molbank-2004-M379-s001-mod

>  <DOI>
10.3390/M379

$$$$

File : molbank-2004-M378-s001.mol

 12 11  0  0  0  0  0  0  0  0999 V2000
   -2.1434    0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3  5  2  0  0  0
  4  6  1  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
  6  9  1  0  0  0
  9 10  1  0  0  0
  9 11  1  0  0  0
  9 12  1  0  0  0
M  END
>  <MOL_ID>
molbank-2004-M378-s001

>  <DOI>
10.3390/M378

$$$$

File : molbank-2004-M378-s001-mod.mol

 12 11  0  0  0  0  0  0  0  0999 V2000
    0.0021   -0.0041    0.0020 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0246    1.9617    0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3892    2.4833    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6166    3.8062    0.0071 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3181    1.7108   -0.0109 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0032    4.2368   -0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7160    3.6926    1.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6922    3.7060   -1.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0625    5.7657    0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2507    6.3912    1.4871 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7844    6.3004   -0.0098 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2225    6.4070   -1.4570 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3  5  2  0  0  0
  4  6  1  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
  6  9  1  0  0  0
  9 10  1  0  0  0
  9 11  1  0  0  0
  9 12  1  0  0  0
M  END
>  <MOL_ID>
molbank-2004-M378-s001-mod

>  <DOI>
10.3390/M378

$$$$

File : molbank-2004-M377-s001.mol

 48 52  0  0  0  0  0  0  0  0999 V2000
   -2.8579    0.2978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.2978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.7103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.9397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.7647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.7647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.1772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.7647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.1772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.1772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.7647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.9397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.7647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.1772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.9397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.7647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.1772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.2397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.2397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.6522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.4772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.8897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.8897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.8897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    5.8897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.9522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -8.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.9522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    8.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  6  1  1  0  0  0
  5  7  1  0  0  0
  4  8  1  0  0  0
  8  9  2  0  0  0
  7 10  2  0  0  0
  9 11  1  0  0  0
 10 12  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 17 12  1  0  0  0
 11 18  2  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 22 11  1  0  0  0
 13 23  1  0  0  0
 14 24  1  0  0  0
 24 25  1  0  0  0
 22 26  1  0  0  0
 21 27  1  0  0  0
 27 28  1  0  0  0
 16 29  1  0  0  0
 29 30  2  0  0  0
 30 31  1  0  0  0
 19 32  1  0  0  0
 32 33  2  0  0  0
 33 34  1  0  0  0
 34 35  2  0  0  0
 35 36  1  0  0  0
 36 37  2  0  0  0
 37 38  1  0  0  0
 38 39  2  0  0  0
 39 34  1  0  0  0
 31 40  2  0  0  0
 40 41  1  0  0  0
 41 42  2  0  0  0
 42 43  1  0  0  0
 43 44  2  0  0  0
 44 31  1  0  0  0
 37 45  1  0  0  0
 45 46  1  0  0  0
 42 47  1  0  0  0
 47 48  1  0  0  0
M  END
>  <MOL_ID>
molbank-2004-M377-s001

>  <DOI>
10.3390/M377

$$$$

File : molbank-2004-M377-s001-mod.mol

 48 52  0  0  0  0  0  0  0  0999 V2000
    0.1253    1.5807   -0.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0708    0.2100   -0.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0057   -0.6482    0.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3038   -0.1377    0.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5035    1.2577    0.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.1072   -0.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7670    1.7733    0.0541 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3727   -0.9822    0.1629 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3782   -1.9387    1.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0500    2.7555    0.8648 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4746   -2.9183    1.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3769    3.3873    0.8194 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3411    2.9352   -0.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5969    3.5354   -0.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8979    4.5753    0.7221 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9421    5.0325    1.6378 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6801    4.4422    1.6818 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4827   -3.9427    2.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5252   -4.8680    2.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5606   -4.7688    1.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5538   -3.7553    0.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5136   -2.8298    0.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0495    1.9134   -0.9394 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5299    3.0964   -1.0229 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7972    3.7565   -1.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5103   -1.8359   -0.7955 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5628   -3.6647   -0.7553 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5946   -4.6503   -0.6788 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2448    6.0611    2.4842 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4108    6.6110    2.4400 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7133    7.6392    3.2861 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5370   -5.8716    2.9550 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5016   -6.7280    2.9660 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5134   -7.7312    3.8923 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5581   -8.6608    3.9062 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5656   -9.6710    4.8424 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5371   -9.7676    5.7720 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4966   -8.8464    5.7618 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4839   -7.8289    4.8337 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9768    8.2370    3.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2772    9.2738    4.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3275    9.7256    5.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0708    9.1345    5.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7587    8.1016    4.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5486  -10.7655    6.6928 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4609  -10.8064    7.6187 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6285   10.7478    5.8455 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6063   11.1627    6.7538 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  6  1  1  0  0  0
  5  7  1  0  0  0
  4  8  1  0  0  0
  8  9  2  0  0  0
  7 10  2  0  0  0
  9 11  1  0  0  0
 10 12  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 17 12  1  0  0  0
 11 18  2  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 22 11  1  0  0  0
 13 23  1  0  0  0
 14 24  1  0  0  0
 24 25  1  0  0  0
 22 26  1  0  0  0
 21 27  1  0  0  0
 27 28  1  0  0  0
 16 29  1  0  0  0
 29 30  2  0  0  0
 30 31  1  0  0  0
 19 32  1  0  0  0
 32 33  2  0  0  0
 33 34  1  0  0  0
 34 35  2  0  0  0
 35 36  1  0  0  0
 36 37  2  0  0  0
 37 38  1  0  0  0
 38 39  2  0  0  0
 39 34  1  0  0  0
 31 40  2  0  0  0
 40 41  1  0  0  0
 41 42  2  0  0  0
 42 43  1  0  0  0
 43 44  2  0  0  0
 44 31  1  0  0  0
 37 45  1  0  0  0
 45 46  1  0  0  0
 42 47  1  0  0  0
 47 48  1  0  0  0
M  END
>  <MOL_ID>
molbank-2004-M377-s001-mod

>  <DOI>
10.3390/M377

$$$$

File : molbank-2004-M376-s001.mol

 56 61  0  0  0  0  0  0  0  0999 V2000
   -4.2868    0.2978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.2978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.5353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.2978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.2978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.7103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.9397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.7647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.7647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.1772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.1772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.7647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.1772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.1772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.7647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.9397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.7647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.1772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.9397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.7647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.1772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.2397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.6522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.4772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.2397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.6522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -5.4772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.8897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.8897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.8897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.8897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.9522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.9522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    8.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  6  1  1  0  0  0
  5  7  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 14  9  1  0  0  0
 13 15  1  0  0  0
 12 16  1  0  0  0
 16 17  2  0  0  0
 15 18  2  0  0  0
 17 19  1  0  0  0
 18 20  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 23 24  1  0  0  0
 24 25  2  0  0  0
 25 20  1  0  0  0
 19 26  2  0  0  0
 26 27  1  0  0  0
 27 28  2  0  0  0
 28 29  1  0  0  0
 29 30  2  0  0  0
 30 19  1  0  0  0
 21 31  1  0  0  0
 22 32  1  0  0  0
 32 33  1  0  0  0
 30 34  1  0  0  0
 29 35  1  0  0  0
 35 36  1  0  0  0
 24 37  1  0  0  0
 37 38  2  0  0  0
 38 39  1  0  0  0
 27 40  1  0  0  0
 40 41  2  0  0  0
 41 42  1  0  0  0
 42 43  2  0  0  0
 43 44  1  0  0  0
 44 45  2  0  0  0
 45 46  1  0  0  0
 46 47  2  0  0  0
 47 42  1  0  0  0
 39 48  2  0  0  0
 48 49  1  0  0  0
 49 50  2  0  0  0
 50 51  1  0  0  0
 51 52  2  0  0  0
 52 39  1  0  0  0
 45 53  1  0  0  0
 53 54  1  0  0  0
 50 55  1  0  0  0
 55 56  1  0  0  0
M  END
>  <MOL_ID>
molbank-2004-M376-s001

>  <DOI>
10.3390/M376

$$$$

File : molbank-2004-M376-s001-mod.mol

 56 61  0  0  0  0  0  0  0  0999 V2000
    5.1196   -0.6309   -2.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6738    0.0973   -3.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4438    1.4583   -3.3518 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6597    2.0985   -2.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0972    1.3698   -1.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3335   -0.0036   -1.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2565    2.0489   -0.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4391    1.4135    0.2809 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4088    3.4974   -0.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3465    4.2338    0.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4752    5.5746    0.6343 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6707    6.2285    0.3229 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7505    5.4974   -0.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6135    4.1299   -0.4372 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9223    6.1279   -0.5284 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7943    7.5668    0.5429 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8584    8.3841    0.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0568    5.6331   -0.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9909    9.8277    0.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3185    6.3115   -0.4479 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3048    7.4917   -1.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5014    8.1322   -1.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7033    7.6096   -1.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7262    6.4322   -0.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5335    5.7870   -0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9918   10.7036   -0.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1241   12.0719    0.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2564   12.5655    0.8387 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2458   11.7004    1.2641 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1202   10.3310    1.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1261    8.0081   -1.6382 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4865    9.2755   -2.2562 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7495    9.8808   -2.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0941    9.4845    1.4647 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3429   12.1870    1.9039 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4049   13.6009    2.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9174    5.9190    0.1029 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0210    6.5189   -0.1907 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2119    6.0060    0.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1490   12.9320   -0.2401 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2711   14.1984   -0.0275 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2963   15.0582   -0.4463 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4264   16.4315   -0.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5594   17.2948   -0.6411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6821   16.8030   -1.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8161   15.4390   -1.5259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8326   14.5686   -1.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4096    6.6545   -0.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6083    6.1333    0.3548 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6288    4.9649    1.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4412    4.3166    1.4240 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2372    4.8336    0.9996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6514   17.6579   -1.7125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7785   17.0858   -2.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8130    4.4548    1.5327 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7620    3.2513    2.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  6  1  1  0  0  0
  5  7  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 14  9  1  0  0  0
 13 15  1  0  0  0
 12 16  1  0  0  0
 16 17  2  0  0  0
 15 18  2  0  0  0
 17 19  1  0  0  0
 18 20  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 23 24  1  0  0  0
 24 25  2  0  0  0
 25 20  1  0  0  0
 19 26  2  0  0  0
 26 27  1  0  0  0
 27 28  2  0  0  0
 28 29  1  0  0  0
 29 30  2  0  0  0
 30 19  1  0  0  0
 21 31  1  0  0  0
 22 32  1  0  0  0
 32 33  1  0  0  0
 30 34  1  0  0  0
 29 35  1  0  0  0
 35 36  1  0  0  0
 24 37  1  0  0  0
 37 38  2  0  0  0
 38 39  1  0  0  0
 27 40  1  0  0  0
 40 41  2  0  0  0
 41 42  1  0  0  0
 42 43  2  0  0  0
 43 44  1  0  0  0
 44 45  2  0  0  0
 45 46  1  0  0  0
 46 47  2  0  0  0
 47 42  1  0  0  0
 39 48  2  0  0  0
 48 49  1  0  0  0
 49 50  2  0  0  0
 50 51  1  0  0  0
 51 52  2  0  0  0
 52 39  1  0  0  0
 45 53  1  0  0  0
 53 54  1  0  0  0
 50 55  1  0  0  0
 55 56  1  0  0  0
M  END
>  <MOL_ID>
molbank-2004-M376-s001-mod

>  <DOI>
10.3390/M376

$$$$

File : molbank-2004-M375-s001.mol

 28 33  0  0  0  0  0  0  0  0999 V2000
   -3.0333   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0333   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3189   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6044   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6044   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3189   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8899   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8899    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6044    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3189    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6044    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3189    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0333    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0333    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1053   -0.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3796    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1053    0.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7478   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7478    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2046    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6171   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4421   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8546    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4421    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6171    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9941   -1.3276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7478   -0.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6616   -0.1715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  6  1  1  0  0  0
  5  7  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
 10  6  1  0  0  0
  9 11  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 14 10  1  0  0  0
  7 15  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 17  8  1  0  0  0
  2 18  1  0  0  0
 13 19  1  0  0  0
 16 20  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 23 24  1  0  0  0
 24 25  2  0  0  0
 25 20  1  0  0  0
 22 26  1  0  0  0
 26 27  1  0  0  0
 27 28  1  0  0  0
 28 23  1  0  0  0
M  END
>  <MOL_ID>
molbank-2004-M375-s001

>  <DOI>
10.3390/M375

$$$$

File : molbank-2004-M375-s001-mod.mol

 28 33  0  0  0  0  0  0  0  0999 V2000
   -0.0157    1.3092    0.0092 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1967   -0.7123   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3947   -0.0272   -0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3568    1.3732   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1079    2.0231    0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5994    2.1558   -0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5437    3.5448   -0.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2558    4.2321    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0549    3.4931    0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1907    5.6341    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9564    6.2267    0.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1870    5.4379    0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1157    4.1260    0.0248 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8983    1.8033   -0.0350 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6479    2.8808   -0.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8473    3.9883   -0.0237 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3022   -0.7589    0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5397    6.1019    0.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1258    2.8943   -0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8363    1.6928   -0.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2185    1.7094   -0.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9006    2.9258   -0.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1931    4.1194   -0.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8144    4.1087   -0.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1339    0.6965   -0.0894 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3703    1.3020   -0.5109 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2416    2.6726   -0.0895 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  6  1  1  0  0  0
  5  7  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
 10  6  1  0  0  0
  9 11  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 14 10  1  0  0  0
  7 15  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 17  8  1  0  0  0
  2 18  1  0  0  0
 13 19  1  0  0  0
 16 20  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 23 24  1  0  0  0
 24 25  2  0  0  0
 25 20  1  0  0  0
 22 26  1  0  0  0
 26 27  1  0  0  0
 27 28  1  0  0  0
 28 23  1  0  0  0
M  END
>  <MOL_ID>
molbank-2004-M375-s001-mod

>  <DOI>
10.3390/M375

$$$$

File : molbank-2003-M302-s001.mol

 27 28  0  0  0  0  0  0  0  0999 V2000
    4.5791   -6.3416    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5750   -6.9875    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1291   -7.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6910   -6.9947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6951   -6.3488    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1374   -6.0205    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4666   -6.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4625   -6.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0166   -7.3080    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0249   -6.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1791   -7.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6875   -7.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5750   -5.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1291   -5.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0125   -5.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3375   -6.3458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6583   -6.9041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3342   -7.4628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3041   -6.9055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6843   -5.0408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2477   -5.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2559   -6.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8028   -5.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7946   -4.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3497   -4.0505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2312   -4.0649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9131   -4.3663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6 14  1  1  0  0  0
  5 15  1  1  0  0  0
  1  2  1  0  0  0  0
  5 16  1  6  0  0  0
  1  6  1  0  0  0  0
 16 17  1  0  0  0  0
  2  3  1  0  0  0  0
 17 18  2  0  0  0  0
  7 10  1  0  0  0  0
 17 19  1  0  0  0  0
  8  9  1  0  0  0  0
 14 20  1  0  0  0  0
  9  2  1  0  0  0  0
 20 21  1  0  0  0  0
  1 10  1  0  0  0  0
 21 22  1  0  0  0  0
  3  4  1  0  0  0  0
 21 23  2  0  0  0  0
  9 11  1  1  0  0  0
  4  5  1  0  0  0  0
  9 12  1  6  0  0  0
 23 24  1  0  0  0  0
  5  6  1  0  0  0  0
 24 25  1  0  0  0  0
  1 13  1  1  0  0  0
 24 26  2  0  0  0  0
  7  8  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2003-M302-s001

>  <DOI>
10.3390/M302

$$$$

File : molbank-2003-M302-s001-mod.mol

 27 28  0  0  0  0  0  0  0  0999 V2000
    0.6109    1.9664    0.6544 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5476    0.4786    0.3398 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.5348   -0.2788    1.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9456    0.1471    0.8035 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1386    1.6480    0.9926 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0285    2.4743    0.3583 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7729    2.1563   -0.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8015    0.6867   -0.5143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8360   -0.1369    0.3456 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3599    2.7122   -0.2771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4070   -0.3308    1.7457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7509   -1.5335   -0.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2378    2.2994    2.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1510    3.9222    0.8564 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3343    1.9825    2.4700 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3894    2.0083    0.3056 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5074    1.3844    0.7086 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5646    1.6389    0.1817 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4621    0.6549    1.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5025    4.4966    0.4269 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5647    5.9584    0.7881 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0394    6.3771    2.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2004    6.8795   -0.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5744    6.4723   -1.3663 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3279    7.3902   -2.3223 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2789    5.3080   -1.5512 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7075    6.9165   -3.5467 C   0  0  0  0  0  0  0  0  0  0  0  0
  6 14  1  0  0  0  0
  5 15  1  0  0  0  0
  1  2  1  0  0  0  0
  5 16  1  0  0  0  0
  1  6  1  0  0  0  0
 16 17  1  0  0  0  0
  2  3  1  0  0  0  0
 17 18  2  0  0  0  0
  7 10  1  0  0  0  0
 17 19  1  0  0  0  0
  8  9  1  0  0  0  0
 14 20  1  0  0  0  0
  9  2  1  0  0  0  0
 20 21  1  0  0  0  0
  1 10  1  0  0  0  0
 21 22  1  0  0  0  0
  3  4  1  0  0  0  0
 21 23  2  0  0  0  0
  9 11  1  0  0  0  0
  4  5  1  0  0  0  0
  9 12  1  0  0  0  0
 23 24  1  0  0  0  0
  5  6  1  0  0  0  0
 24 25  1  0  0  0  0
  1 13  1  0  0  0  0
 24 26  2  0  0  0  0
  7  8  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2003-M302-s001-mod

>  <DOI>
10.3390/M302

$$$$

File : molbank-2004-M374-s001.mol

 36 39  0  0  0  0  0  0  0  0999 V2000
   -4.2868    0.2978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.2978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.5353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.2978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.2978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.7103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.9397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.7647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.7647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.1772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.1772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.7647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.1772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.1772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.7647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.9397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.7647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.1772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.9397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.7647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.1772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  6  1  1  0  0  0
  5  7  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 14  9  1  0  0  0
 13 15  1  0  0  0
 12 16  1  0  0  0
 16 17  2  0  0  0
 15 18  2  0  0  0
 17 19  1  0  0  0
 18 20  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 23 24  1  0  0  0
 24 25  2  0  0  0
 25 20  1  0  0  0
 19 26  2  0  0  0
 26 27  1  0  0  0
 27 28  2  0  0  0
 28 29  1  0  0  0
 29 30  2  0  0  0
 30 19  1  0  0  0
 21 31  1  0  0  0
 22 32  1  0  0  0
 32 33  1  0  0  0
 30 34  1  0  0  0
 29 35  1  0  0  0
 35 36  1  0  0  0
M  END
>  <MOL_ID>
molbank-2004-M374-s001

>  <DOI>
10.3390/M374

$$$$

File : molbank-2004-M374-s001-mod.mol

 36 39  0  0  0  0  0  0  0  0999 V2000
    5.1235   -0.6308   -2.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6780    0.0968   -3.2457 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4476    1.4577   -3.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6631    2.0983   -2.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1003    1.3703   -1.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3367   -0.0030   -1.2643 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2591    2.0499   -0.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4417    1.4147    0.2859 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4110    3.4985   -0.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3484    4.2351    0.4176 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4766    5.5762    0.6358 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    6.2301    0.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7522    5.4989   -0.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6156    4.1311   -0.4337 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9239    6.1295   -0.5265 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7952    7.5686    0.5433 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8592    8.3855    0.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0584    5.6355   -0.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9916    9.8290    0.3763 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3196    6.3144   -0.4441 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3077    7.4930   -1.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5072    8.1263   -1.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7057    7.5926   -1.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7184    6.4277   -0.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388    5.7909    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9908   10.7081   -0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1195   12.0610    0.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2356   12.5594    0.8218 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2350   11.7031    1.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1189   10.3342    1.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1308    8.0132   -1.6376 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5037    9.2699   -2.2453 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7721    9.8670   -2.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0962    9.4920    1.4645 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3276   12.2012    1.8935 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787   13.6166    2.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  6  1  1  0  0  0
  5  7  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 14  9  1  0  0  0
 13 15  1  0  0  0
 12 16  1  0  0  0
 16 17  2  0  0  0
 15 18  2  0  0  0
 17 19  1  0  0  0
 18 20  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 23 24  1  0  0  0
 24 25  2  0  0  0
 25 20  1  0  0  0
 19 26  2  0  0  0
 26 27  1  0  0  0
 27 28  2  0  0  0
 28 29  1  0  0  0
 29 30  2  0  0  0
 30 19  1  0  0  0
 21 31  1  0  0  0
 22 32  1  0  0  0
 32 33  1  0  0  0
 30 34  1  0  0  0
 29 35  1  0  0  0
 35 36  1  0  0  0
M  END
>  <MOL_ID>
molbank-2004-M374-s001-mod

>  <DOI>
10.3390/M374

$$$$

File : molbank-2004-M373-s001.mol

 17 18  0  0  0  0  0  0  0  0999 V2000
   -3.2151   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -1.4438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  6  1  1  0  0  0
  5  7  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 14  9  1  0  0  0
 10 15  1  0  0  0
 11 16  1  0  0  0
 16 17  1  0  0  0
M  END
>  <MOL_ID>
molbank-2004-M373-s001

>  <DOI>
10.3390/M373

$$$$

File : molbank-2004-M373-s001-mod.mol

 17 18  0  0  0  0  0  0  0  0999 V2000
   -0.0167    1.3794    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1531   -0.6559   -0.0120 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2912    0.0103   -0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2785    1.4094   -0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1158    2.0587    0.0025 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4536    2.1064   -0.0191 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4384    3.4112   -0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7024    4.1609   -0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9269    3.4782   -0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1163    4.1990   -0.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0873    5.5837   -0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8776    6.2591   -0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6905    5.5610   -0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9515    2.1206   -0.0405 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3082    3.5440   -0.0554 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4899    4.3475   -0.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  6  1  1  0  0  0
  5  7  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 14  9  1  0  0  0
 10 15  1  0  0  0
 11 16  1  0  0  0
 16 17  1  0  0  0
M  END
>  <MOL_ID>
molbank-2004-M373-s001-mod

>  <DOI>
10.3390/M373

$$$$

File : molbank-2003-M301-s001.mol

 27 28  0  0  0  0  0  0  0  0999 V2000
    0.4583   -1.1249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4542   -1.7708    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.0083   -2.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5702   -1.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5743   -1.1321    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0166   -0.8038    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6542   -1.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6583   -1.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1042   -2.0913    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0959   -0.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0583   -2.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4333   -2.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4542   -0.4791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0083   -0.1541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8917   -0.5666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2167   -1.1291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5375   -1.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2134   -2.2461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1833   -1.6888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5635    0.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1269   -0.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1351   -0.7856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6820    0.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2454   -0.1255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8005    0.2046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2536   -0.7713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3639   -0.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0  0  0  0
  1 13  1  1  0  0  0
  7  8  1  0  0  0  0
  6 14  1  1  0  0  0
  5 15  1  1  0  0  0
  1  2  1  0  0  0  0
  5 16  1  6  0  0  0
  1  6  1  0  0  0  0
 16 17  1  0  0  0  0
  2  3  1  0  0  0  0
 17 18  2  0  0  0  0
  7 10  1  0  0  0  0
 17 19  1  0  0  0  0
  8  9  1  0  0  0  0
 14 20  1  0  0  0  0
  9  2  1  0  0  0  0
 20 21  1  0  0  0  0
  1 10  1  0  0  0  0
 21 22  1  0  0  0  0
  3  4  1  0  0  0  0
 21 23  2  0  0  0  0
  9 11  1  1  0  0  0
 23 24  1  0  0  0  0
  4  5  1  0  0  0  0
 24 25  1  0  0  0  0
  9 12  1  6  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2003-M301-s001

>  <DOI>
10.3390/M301

$$$$

File : molbank-2003-M301-s001-mod.mol

 27 28  0  0  0  0  0  0  0  0999 V2000
   -0.3155    2.2250   -0.0783 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9563    3.0608   -0.0604 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.8006    2.6896    1.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0265    3.1358    2.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3238    2.4317    2.4834 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1229    2.5274    1.1913 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3611    2.4771   -2.5749 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8550    3.3970   -2.5437 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7555    3.0709   -1.3468 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1680    2.6436   -1.2884 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5194    1.7753   -1.5954 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7970    4.2126   -1.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0558    0.7255   -0.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3043    1.5491    1.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1493    0.9872    2.9480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1038    3.1216    3.5237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5765    3.1573    4.7576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1709    3.7097    5.6528 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3790    2.6923    4.9501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2574    1.9924    2.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4165    1.0327    2.4651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6113    1.2171    1.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3850    0.0222    3.3306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4231   -1.0169    3.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4293   -2.0041    4.2029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2760   -0.9863    2.4197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4842   -2.9962    4.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0  0  0  0
  1 13  1  0  0  0  0
  7  8  1  0  0  0  0
  6 14  1  0  0  0  0
  5 15  1  0  0  0  0
  1  2  1  0  0  0  0
  5 16  1  0  0  0  0
  1  6  1  0  0  0  0
 16 17  1  0  0  0  0
  2  3  1  0  0  0  0
 17 18  2  0  0  0  0
  7 10  1  0  0  0  0
 17 19  1  0  0  0  0
  8  9  1  0  0  0  0
 14 20  1  0  0  0  0
  9  2  1  0  0  0  0
 20 21  1  0  0  0  0
  1 10  1  0  0  0  0
 21 22  1  0  0  0  0
  3  4  1  0  0  0  0
 21 23  2  0  0  0  0
  9 11  1  0  0  0  0
 23 24  1  0  0  0  0
  4  5  1  0  0  0  0
 24 25  1  0  0  0  0
  9 12  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2003-M301-s001-mod

>  <DOI>
10.3390/M301

$$$$

File : molbank-2004-M372-s001.mol

 20 21  0  0  0  0  0  0  0  0999 V2000
   -2.0625   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.4289    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -1.4289    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  6  1  1  0  0  0
  4  7  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 12  7  1  0  0  0
  5 13  1  0  0  0
  2 14  1  0  0  0
 14 15  1  0  0  0
 14 16  1  0  0  0
  8 17  1  0  0  0
 11 18  1  0  0  0
 18 19  1  0  0  0
 18 20  1  0  0  0
M  END
>  <MOL_ID>
molbank-2004-M372-s001

>  <DOI>
10.3390/M372

$$$$

File : molbank-2004-M372-s001-mod.mol

 20 21  0  0  0  0  0  0  0  0999 V2000
   -0.0159    1.3231    0.0093 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1493   -0.6681   -0.0125 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2960    0.0094   -0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2481    1.4071   -0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0720    2.0105    0.0026 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5972   -0.7038   -0.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6452   -2.1014   -0.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8212   -2.7048   -0.0571 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9092   -2.0174   -0.0637 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8912   -0.6903   -0.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7439   -0.0262   -0.0484 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8446    2.4205   -0.0210 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1929   -0.7040    0.0101 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4660    0.0205    0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1838   -2.1689    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0487   -3.1148   -0.0327 Br  0  0  0  0  0  0  0  0  0  0  0  0
    7.0861    0.0097   -0.0640 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3593   -0.7149   -0.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0770    1.4746   -0.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  6  1  1  0  0  0
  4  7  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 12  7  1  0  0  0
  5 13  1  0  0  0
  2 14  1  0  0  0
 14 15  1  0  0  0
 14 16  1  0  0  0
  8 17  1  0  0  0
 11 18  1  0  0  0
 18 19  1  0  0  0
 18 20  1  0  0  0
M  END
>  <MOL_ID>
molbank-2004-M372-s001-mod

>  <DOI>
10.3390/M372

$$$$

File : molbank-2004-M371-s001.mol

 21 22  0  0  0  0  0  0  0  0999 V2000
   -2.5006   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  6  1  1  0  0  0
  2  7  1  0  0  0
  7  8  1  0  0  0
  5  9  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 16 11  1  0  0  0
 15 17  1  0  0  0
 17 18  2  0  0  0
 14 19  1  0  0  0
 13 20  1  0  0  0
 20 21  1  0  0  0
M  END
>  <MOL_ID>
molbank-2004-M371-s001

>  <DOI>
10.3390/M371

$$$$

File : molbank-2004-M371-s001-mod.mol

 21 22  0  0  0  0  0  0  0  0999 V2000
   -0.0168    1.3855    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123   -0.6869   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3995    0.0114   -0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3856    1.4097   -0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1652    2.0924    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1658   -0.6968    0.0099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0743   -2.1229    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5601    2.1064   -0.0196 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5450    3.3963   -0.0126 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7200    4.0932   -0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7030    5.4940   -0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8871    6.2038   -0.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1072    5.5312   -0.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1336    4.1266   -0.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9342    3.4104   -0.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4174    3.4138   -0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4377    2.2010   -0.0648 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2681    6.2317   -0.0428 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8625    7.5636   -0.0123 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5778    8.1892    0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  6  1  1  0  0  0
  2  7  1  0  0  0
  7  8  1  0  0  0
  5  9  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 16 11  1  0  0  0
 15 17  1  0  0  0
 17 18  2  0  0  0
 14 19  1  0  0  0
 13 20  1  0  0  0
 20 21  1  0  0  0
M  END
>  <MOL_ID>
molbank-2004-M371-s001-mod

>  <DOI>
10.3390/M371

$$$$

File : molbank-2004-M370-s001.mol

 21 22  0  0  0  0  0  0  0  0999 V2000
   -1.8414   -1.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164   -1.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7615   -1.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.7138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0964   -1.1987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8810   -0.9437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3264   -2.6507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0231   -0.9437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0231   -0.1187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7376    0.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4521   -0.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1665    0.2938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8810   -0.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0231    0.7063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6914    1.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9049    1.9157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7287    1.9588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0244    1.1886    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3833    0.6694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1781    2.6507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8213    0.9751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  1  1  0  0  0
  5  6  1  0  0  0
  1  7  1  0  0  0
  3  8  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
  9 14  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 19 15  2  0  0  0
 17 20  1  0  0  0
 18 21  1  0  0  0
M  END
>  <MOL_ID>
molbank-2004-M370-s001

>  <DOI>
10.3390/M370

$$$$

File : molbank-2004-M370-s001-mod.mol

 21 22  0  0  0  0  0  0  0  0999 V2000
   -0.4811    0.9141    0.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3081   -0.4262    0.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0659   -0.6801    0.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6952    0.4666    0.0730 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7401    1.4880    0.1559 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0180    2.9253    0.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8013    1.6368    0.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7102   -2.0396   -0.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9778   -2.3657   -1.4515 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9889   -1.4630   -2.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2393   -1.4803   -1.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8557   -2.7675   -1.2094 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0390   -2.8910   -0.4178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3842   -3.7697   -1.5985 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5219   -4.1022   -3.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7095   -4.0771   -3.8004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4171   -4.4375   -5.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0915   -4.6820   -5.1350 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5522   -4.4697   -3.8597 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3962   -4.5457   -6.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3483   -5.1000   -6.3264 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  1  1  0  0  0
  5  6  1  0  0  0
  1  7  1  0  0  0
  3  8  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
  9 14  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 19 15  2  0  0  0
 17 20  1  0  0  0
 18 21  1  0  0  0
M  END
>  <MOL_ID>
molbank-2004-M370-s001-mod

>  <DOI>
10.3390/M370

$$$$

File : molbank-2004-M369-s001.mol

 18 19  0  0  0  0  0  0  0  0999 V2000
   -1.8789   -0.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4664   -1.3749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6414   -1.3749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2289   -0.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6414    0.0540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4664    0.0540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5961   -0.6605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1794   -0.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0044   -0.0771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4894   -0.7446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2740   -0.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2740    0.3354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4894    0.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2344    1.3749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9414   -0.9745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7039   -0.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1164   -1.3749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9414   -1.3749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  6  1  1  0  0  0
  4  7  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 13  9  1  0  0  0
 13 14  1  0  0  0
 11 15  1  0  0  0
  1 16  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
M  END
>  <MOL_ID>
molbank-2004-M369-s001

>  <DOI>
10.3390/M369

$$$$

File : molbank-2004-M369-s001-mod.mol

 18 19  0  0  0  0  0  0  0  0999 V2000
   -0.0167    1.3786    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2064   -0.6798   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3998    0.0311   -0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3774    1.4200   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1695    2.0894    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6196   -0.6492   -0.0357 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8773    0.1022   -0.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0048   -0.8331   -0.0590 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6287   -1.3531   -1.2003 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5910   -2.1504   -0.8127 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6107   -2.1637    0.5858 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6295   -1.3413    1.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2887   -1.0526    2.4632 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5177   -2.9217   -1.7168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3328    2.1126    0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7425    2.3373    1.3703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9861    3.0304    1.4928 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  6  1  1  0  0  0
  4  7  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 13  9  1  0  0  0
 13 14  1  0  0  0
 11 15  1  0  0  0
  1 16  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
M  END
>  <MOL_ID>
molbank-2004-M369-s001-mod

>  <DOI>
10.3390/M369

$$$$

File : molbank-2004-M368-s001.mol

 18 19  0  0  0  0  0  0  0  0999 V2000
   -2.2914   -0.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8789   -1.3749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0539   -1.3749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6414   -0.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0539    0.0540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8789    0.0540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1836   -0.6605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7669   -0.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5919   -0.0771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0769   -0.7446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8615   -0.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8615    0.3354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0769    0.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8219    1.3749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5289   -0.9745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1164   -0.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5289   -1.3749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5289    0.0540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  6  1  1  0  0  0
  4  7  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 13  9  1  0  0  0
 13 14  1  0  0  0
 11 15  1  0  0  0
  1 16  1  0  0  0
 16 17  1  0  0  0
 16 18  2  0  0  0
M  END
>  <MOL_ID>
molbank-2004-M368-s001

>  <DOI>
10.3390/M368

$$$$

File : molbank-2004-M368-s001-mod.mol

 18 19  0  0  0  0  0  0  0  0999 V2000
   -0.0169    1.3944    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1995   -0.6718   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3957    0.0407   -0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3804    1.4330   -0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1865    2.1070    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6080   -0.6394   -0.0349 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8676    0.1087   -0.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9926   -0.8295   -0.0578 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6155   -1.3508   -1.1991 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5756   -2.1508   -0.8115 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5949   -2.1645    0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6158   -1.3397    1.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2754   -1.0506    2.4644 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5004   -2.9241   -1.7158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3022    2.1155    0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3188    3.4630    0.0271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3470    1.4950    0.0213 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  6  1  1  0  0  0
  4  7  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 13  9  1  0  0  0
 13 14  1  0  0  0
 11 15  1  0  0  0
  1 16  1  0  0  0
 16 17  1  0  0  0
 16 18  2  0  0  0
M  END
>  <MOL_ID>
molbank-2004-M368-s001-mod

>  <DOI>
10.3390/M368

$$$$

File : molbank-2003-M300-s001.mol

 27 28  0  0  0  0  0  0  0  0999 V2000
    4.8625   -6.3416    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8584   -6.9875    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4125   -7.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744   -6.9947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9785   -6.3488    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4208   -6.0205    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7500   -6.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7459   -6.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3000   -7.3080    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3083   -6.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4625   -7.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9709   -7.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8584   -5.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4125   -5.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2959   -5.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6209   -6.3458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9417   -6.9041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6176   -7.4628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5875   -6.9055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9677   -5.0408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5311   -5.3565    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5393   -6.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0862   -5.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6496   -5.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2047   -5.0121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6578   -5.9880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7681   -5.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0  0  0  0
  1 13  1  1  0  0  0
  7  8  1  0  0  0  0
  6 14  1  1  0  0  0
  5 15  1  1  0  0  0
  1  2  1  0  0  0  0
  5 16  1  6  0  0  0
  1  6  1  0  0  0  0
 16 17  1  0  0  0  0
  2  3  1  0  0  0  0
 17 18  2  0  0  0  0
  7 10  1  0  0  0  0
 17 19  1  0  0  0  0
  8  9  1  0  0  0  0
 14 20  1  0  0  0  0
  9  2  1  0  0  0  0
 20 21  1  0  0  0  0
  1 10  1  0  0  0  0
 21 22  1  1  0  0  0
  3  4  1  0  0  0  0
 21 23  1  0  0  0  0
  9 11  1  1  0  0  0
 23 24  1  0  0  0  0
  4  5  1  0  0  0  0
 24 25  1  0  0  0  0
  9 12  1  6  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2003-M300-s001

>  <DOI>
10.3390/M300

$$$$

File : molbank-2003-M300-s001-mod.mol

 27 28  0  0  0  0  0  0  0  0999 V2000
    0.2740    1.5360    0.5060 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5998    2.2246    0.7964 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.0420    1.9113    2.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0410    2.5841    3.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3676    2.0459    2.9419 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7849    2.0734    1.4782 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9098    1.4925   -1.9214 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1905    2.2716   -1.6405 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6979    1.9943   -0.2208 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1715    1.8978   -0.9212 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3156    0.6029   -0.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8286    3.0175    0.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3425    0.0163    0.6120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0695    1.2464    1.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5181    0.6567    3.5586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2880    2.9356    3.6685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0976    3.0604    4.9913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2020    2.4562    5.5325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0010    3.9539    5.8016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2077    1.9200    2.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4873    1.0961    1.9319 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9256    1.1100    0.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5927    1.6998    2.8005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8148    0.8201    2.7415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9166    1.1547    3.4313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8029   -0.1865    2.0733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0560    0.2607    3.3278 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0  0  0  0
  1 13  1  0  0  0  0
  7  8  1  0  0  0  0
  6 14  1  0  0  0  0
  5 15  1  0  0  0  0
  1  2  1  0  0  0  0
  5 16  1  0  0  0  0
  1  6  1  0  0  0  0
 16 17  1  0  0  0  0
  2  3  1  0  0  0  0
 17 18  2  0  0  0  0
  7 10  1  0  0  0  0
 17 19  1  0  0  0  0
  8  9  1  0  0  0  0
 14 20  1  0  0  0  0
  9  2  1  0  0  0  0
 20 21  1  0  0  0  0
  1 10  1  0  0  0  0
 21 22  1  0  0  0  0
  3  4  1  0  0  0  0
 21 23  1  0  0  0  0
  9 11  1  0  0  0  0
 23 24  1  0  0  0  0
  4  5  1  0  0  0  0
 24 25  1  0  0  0  0
  9 12  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2003-M300-s001-mod

>  <DOI>
10.3390/M300

$$$$

File : molbank-2003-M299-s001.mol

 26 27  0  0  0  0  0  0  0  0999 V2000
    4.8625   -6.3416    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8584   -6.9875    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4125   -7.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744   -6.9947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9785   -6.3488    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4208   -6.0205    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7500   -6.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7459   -6.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3000   -7.3080    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3083   -6.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4625   -7.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9709   -7.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8584   -5.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4125   -5.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2959   -5.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6209   -6.3458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9417   -6.9041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6176   -7.4628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5875   -6.9055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9677   -5.0408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5311   -5.3565    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5393   -6.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0862   -5.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6496   -5.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2047   -5.0121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6578   -5.9880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0  0  0  0
  1 13  1  1  0  0  0
  7  8  1  0  0  0  0
  6 14  1  1  0  0  0
  5 15  1  1  0  0  0
  1  2  1  0  0  0  0
  5 16  1  6  0  0  0
  1  6  1  0  0  0  0
 16 17  1  0  0  0  0
  2  3  1  0  0  0  0
 17 18  2  0  0  0  0
  7 10  1  0  0  0  0
 17 19  1  0  0  0  0
  8  9  1  0  0  0  0
 14 20  1  0  0  0  0
  9  2  1  0  0  0  0
 20 21  1  0  0  0  0
  1 10  1  0  0  0  0
 21 22  1  1  0  0  0
  3  4  1  0  0  0  0
 21 23  1  0  0  0  0
  9 11  1  1  0  0  0
 23 24  1  0  0  0  0
  4  5  1  0  0  0  0
 24 25  1  0  0  0  0
  9 12  1  6  0  0  0
 24 26  2  0  0  0  0
M  END
>  <MOL_ID>
molbank-2003-M299-s001

>  <DOI>
10.3390/M299

$$$$

File : molbank-2003-M299-s001-mod.mol

 26 27  0  0  0  0  0  0  0  0999 V2000
   -0.2996    1.5687    0.4668 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1176    2.1233    0.4822 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.8106    1.7319    1.7856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0941    2.4689    2.9226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3765    2.0699    2.9863 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0801    2.1755    1.6406 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1817    1.5320   -2.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1983    2.1812   -2.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9566    1.8198   -0.7415 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9911    2.0087   -0.8350 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4408    0.3755   -0.8010 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2105    2.7263   -0.7098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575    0.0469    0.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4434    1.4757    1.7451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5306    0.6844    3.6106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0385    3.0211    3.8938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5701    3.0919    5.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0735    3.8546    5.9401 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2567    2.4671    5.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3296    2.2309    2.7377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6876    1.5337    2.8418 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4135    1.6278    1.4982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5282    2.2136    3.9243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8155    1.4529    4.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7151    1.8695    5.0173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0377    0.4680    3.4488 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0  0  0  0
  1 13  1  0  0  0  0
  7  8  1  0  0  0  0
  6 14  1  0  0  0  0
  5 15  1  0  0  0  0
  1  2  1  0  0  0  0
  5 16  1  0  0  0  0
  1  6  1  0  0  0  0
 16 17  1  0  0  0  0
  2  3  1  0  0  0  0
 17 18  2  0  0  0  0
  7 10  1  0  0  0  0
 17 19  1  0  0  0  0
  8  9  1  0  0  0  0
 14 20  1  0  0  0  0
  9  2  1  0  0  0  0
 20 21  1  0  0  0  0
  1 10  1  0  0  0  0
 21 22  1  0  0  0  0
  3  4  1  0  0  0  0
 21 23  1  0  0  0  0
  9 11  1  0  0  0  0
 23 24  1  0  0  0  0
  4  5  1  0  0  0  0
 24 25  1  0  0  0  0
  9 12  1  0  0  0  0
 24 26  2  0  0  0  0
M  END
>  <MOL_ID>
molbank-2003-M299-s001-mod

>  <DOI>
10.3390/M299

$$$$

File : molbank-2003-M298-s001.mol

 26 27  0  0  0  0  0  0  0  0999 V2000
   -2.8917   -0.3458    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8958   -0.9917    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -2.3417   -1.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7798   -0.9989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7757   -0.3530    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3334   -0.0247    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0042   -0.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0083   -0.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4542   -1.3122    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4459   -0.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2917   -1.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7833   -1.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8958    0.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3417    0.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4583    0.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1333   -0.3500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8125   -0.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1366   -1.4670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1667   -0.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7865    0.9550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2231    0.6393    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2149   -0.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6680    0.9694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1046    0.6536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4505    0.9837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0964    0.0078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0  0  0  0
  1 13  1  1  0  0  0
  7  8  1  0  0  0  0
  6 14  1  1  0  0  0
  5 15  1  1  0  0  0
  1  2  1  0  0  0  0
  5 16  1  6  0  0  0
  1  6  1  0  0  0  0
 16 17  1  0  0  0  0
  2  3  1  0  0  0  0
 17 18  2  0  0  0  0
  7 10  1  0  0  0  0
 17 19  1  0  0  0  0
  8  9  1  0  0  0  0
 14 20  1  0  0  0  0
  9  2  1  0  0  0  0
 20 21  1  0  0  0  0
  1 10  1  0  0  0  0
 21 22  1  1  0  0  0
  3  4  1  0  0  0  0
 21 23  1  0  0  0  0
  9 11  1  1  0  0  0
 23 24  1  0  0  0  0
  4  5  1  0  0  0  0
 24 25  1  0  0  0  0
  9 12  1  6  0  0  0
 24 26  2  0  0  0  0
M  END
>  <MOL_ID>
molbank-2003-M298-s001

>  <DOI>
10.3390/M298

$$$$

File : molbank-2003-M298-s001-mod.mol

 26 27  0  0  0  0  0  0  0  0999 V2000
    0.2740    1.5360    0.5060 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5998    2.2246    0.7964 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.0420    1.9113    2.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0410    2.5841    3.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3676    2.0459    2.9419 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7849    2.0734    1.4782 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9098    1.4925   -1.9214 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1905    2.2716   -1.6405 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6979    1.9943   -0.2208 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1715    1.8978   -0.9212 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3156    0.6029   -0.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8286    3.0175    0.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3425    0.0163    0.6120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0695    1.2464    1.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5181    0.6567    3.5586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2880    2.9356    3.6685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0976    3.0604    4.9913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2020    2.4562    5.5325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0010    3.9539    5.8016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2077    1.9200    2.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4873    1.0961    1.9319 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9256    1.1100    0.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5927    1.6998    2.8005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8148    0.8201    2.7415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9166    1.1547    3.4313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8029   -0.1865    2.0733 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0  0  0  0
  1 13  1  0  0  0  0
  7  8  1  0  0  0  0
  6 14  1  0  0  0  0
  5 15  1  0  0  0  0
  1  2  1  0  0  0  0
  5 16  1  0  0  0  0
  1  6  1  0  0  0  0
 16 17  1  0  0  0  0
  2  3  1  0  0  0  0
 17 18  2  0  0  0  0
  7 10  1  0  0  0  0
 17 19  1  0  0  0  0
  8  9  1  0  0  0  0
 14 20  1  0  0  0  0
  9  2  1  0  0  0  0
 20 21  1  0  0  0  0
  1 10  1  0  0  0  0
 21 22  1  0  0  0  0
  3  4  1  0  0  0  0
 21 23  1  0  0  0  0
  9 11  1  0  0  0  0
 23 24  1  0  0  0  0
  4  5  1  0  0  0  0
 24 25  1  0  0  0  0
  9 12  1  0  0  0  0
 24 26  2  0  0  0  0
M  END
>  <MOL_ID>
molbank-2003-M298-s001-mod

>  <DOI>
10.3390/M298

$$$$

File : molbank-2005-M454-s001.mol

 37 41  0  0  0  0  0  0  0  0999 V2000
   -2.5344    2.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5344    1.7759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7498    1.5209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2649    2.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7498    2.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4399    2.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1435    1.6050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7269    2.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8580    1.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9469    1.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9469   -1.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3636   -1.7759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3636   -2.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5789   -2.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0940   -2.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5789   -1.5209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0310   -3.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2690   -2.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1435   -1.4739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5560   -2.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8580   -1.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2019    3.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5519    2.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3810   -2.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7935   -2.9029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6185   -2.9029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0310   -2.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6185   -1.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7935   -1.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9644    1.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7894    1.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2019    2.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7894    2.9029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9644    2.9029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3614    0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4052    0.0855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2302    0.0855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  1  2  0  0  0
  4  6  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7  9  1  0  0  0
  2 10  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 16 12  1  0  0  0
 13 17  1  0  0  0
 15 18  1  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 19 21  1  0  0  0
  1 22  1  0  0  0
  8 23  1  0  0  0
 20 24  1  0  0  0
 24 25  2  0  0  0
 25 26  1  0  0  0
 26 27  2  0  0  0
 27 28  1  0  0  0
 28 29  2  0  0  0
 29 24  1  0  0  0
 23 30  2  0  0  0
 30 31  1  0  0  0
 31 32  2  0  0  0
 32 33  1  0  0  0
 33 34  2  0  0  0
 34 23  1  0  0  0
 11 35  1  0  0  0
 21 36  1  0  0  0
 35 10  1  0  0  0
 36  9  1  0  0  0
 36 37  1  0  0  0
M  END
>  <MOL_ID>
molbank-2005-M454-s001

>  <DOI>
10.3390/M454

$$$$

File : molbank-2005-M454-s001-mod.mol

 37 41  0  0  0  0  0  0  0  0999 V2000
   -0.9517    1.4361   -0.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2440    0.4589    0.4346 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6018   -0.1162   -0.5224 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4068    0.4970   -1.6617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5683    1.4808   -1.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1102    0.1960   -2.9600 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8431   -1.0712   -2.8382 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4088   -2.0309   -3.8621 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2936   -0.8490   -2.9064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3435    0.0704    1.8436 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0014   -1.5582    3.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0989   -2.4516    2.7994 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4038   -3.6285    3.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4774   -4.1433    2.7416 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8416   -3.2497    1.7292 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0171   -2.2344    1.7639 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6787   -4.2571    4.5468 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9850   -3.4259    0.7633 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4656   -3.4439   -0.6108 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0500   -3.8358   -0.6335 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6630   -2.1428   -1.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9881    2.3155    0.4807 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0773   -2.6169   -3.4688 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9154   -5.1957   -1.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6714   -5.7893   -1.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5479   -7.0368   -1.9565 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6683   -7.6905   -2.4342 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9122   -7.0965   -2.3298 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0351   -5.8471   -1.7511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0940   -2.0058   -3.8755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3154   -2.5432   -3.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3655   -3.6921   -2.7476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1942   -4.3038   -2.3416 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0272   -3.7687   -2.7061 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0418   -1.4021    1.9966 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0242   -2.1696   -2.6554 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0931   -3.2510   -2.7310 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  1  2  0  0  0
  4  6  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7  9  1  0  0  0
  2 10  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 16 12  1  0  0  0
 13 17  1  0  0  0
 15 18  1  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 19 21  1  0  0  0
  1 22  1  0  0  0
  8 23  1  0  0  0
 20 24  1  0  0  0
 24 25  2  0  0  0
 25 26  1  0  0  0
 26 27  2  0  0  0
 27 28  1  0  0  0
 28 29  2  0  0  0
 29 24  1  0  0  0
 23 30  2  0  0  0
 30 31  1  0  0  0
 31 32  2  0  0  0
 32 33  1  0  0  0
 33 34  2  0  0  0
 34 23  1  0  0  0
 11 35  1  0  0  0
 21 36  1  0  0  0
 35 10  1  0  0  0
 36  9  1  0  0  0
 36 37  1  0  0  0
M  END
>  <MOL_ID>
molbank-2005-M454-s001-mod

>  <DOI>
10.3390/M454

$$$$

File : molbank-2005-M453-s001.mol

 37 41  0  0  0  0  0  0  0  0999 V2000
   -2.5344    2.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5344    1.7759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7498    1.5209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2649    2.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7498    2.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4399    2.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1435    1.6050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7269    2.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8580    1.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9469    1.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9469   -1.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3636   -1.7759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3636   -2.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5789   -2.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0940   -2.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5789   -1.5209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0310   -3.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2690   -2.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1435   -1.4739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5560   -2.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8580   -1.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2019    3.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5519    2.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3810   -2.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7935   -2.9029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6185   -2.9029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0310   -2.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6185   -1.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7935   -1.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9644    1.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7894    1.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2019    2.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7894    2.9029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9644    2.9029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3614    0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4052    0.0855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2302    0.0855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  1  2  0  0  0
  4  6  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7  9  1  0  0  0
  2 10  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 16 12  1  0  0  0
 13 17  1  0  0  0
 15 18  1  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 19 21  1  0  0  0
  1 22  1  0  0  0
  8 23  1  0  0  0
 20 24  1  0  0  0
 24 25  2  0  0  0
 25 26  1  0  0  0
 26 27  2  0  0  0
 27 28  1  0  0  0
 28 29  2  0  0  0
 29 24  1  0  0  0
 23 30  2  0  0  0
 30 31  1  0  0  0
 31 32  2  0  0  0
 32 33  1  0  0  0
 33 34  2  0  0  0
 34 23  1  0  0  0
 11 35  1  0  0  0
 21 36  1  0  0  0
 35 10  1  0  0  0
 36  9  1  0  0  0
 36 37  1  0  0  0
M  END
>  <MOL_ID>
molbank-2005-M453-s001

>  <DOI>
10.3390/M453

$$$$

File : molbank-2005-M453-s001-mod.mol

 37 41  0  0  0  0  0  0  0  0999 V2000
   -0.9517    1.4361   -0.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2440    0.4589    0.4346 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6018   -0.1162   -0.5224 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4068    0.4970   -1.6617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5683    1.4808   -1.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1102    0.1960   -2.9600 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8431   -1.0712   -2.8382 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4088   -2.0309   -3.8621 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2936   -0.8490   -2.9064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3435    0.0704    1.8436 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0014   -1.5582    3.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0989   -2.4516    2.7994 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4038   -3.6285    3.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4774   -4.1433    2.7416 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8416   -3.2497    1.7292 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0171   -2.2344    1.7639 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6787   -4.2571    4.5468 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9850   -3.4259    0.7633 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4656   -3.4439   -0.6108 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0500   -3.8358   -0.6335 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6630   -2.1428   -1.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9881    2.3155    0.4807 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0773   -2.6169   -3.4688 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9154   -5.1957   -1.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6714   -5.7893   -1.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5479   -7.0368   -1.9565 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6683   -7.6905   -2.4342 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9122   -7.0965   -2.3298 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0351   -5.8471   -1.7511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0940   -2.0058   -3.8755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3154   -2.5432   -3.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3655   -3.6921   -2.7476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1942   -4.3038   -2.3416 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0272   -3.7687   -2.7061 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0418   -1.4021    1.9966 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0242   -2.1696   -2.6554 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0931   -3.2510   -2.7310 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  1  2  0  0  0
  4  6  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7  9  1  0  0  0
  2 10  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 16 12  1  0  0  0
 13 17  1  0  0  0
 15 18  1  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 19 21  1  0  0  0
  1 22  1  0  0  0
  8 23  1  0  0  0
 20 24  1  0  0  0
 24 25  2  0  0  0
 25 26  1  0  0  0
 26 27  2  0  0  0
 27 28  1  0  0  0
 28 29  2  0  0  0
 29 24  1  0  0  0
 23 30  2  0  0  0
 30 31  1  0  0  0
 31 32  2  0  0  0
 32 33  1  0  0  0
 33 34  2  0  0  0
 34 23  1  0  0  0
 11 35  1  0  0  0
 21 36  1  0  0  0
 35 10  1  0  0  0
 36  9  1  0  0  0
 36 37  1  0  0  0
M  END
>  <MOL_ID>
molbank-2005-M453-s001-mod

>  <DOI>
10.3390/M453

$$$$

File : molbank-2005-M452-s001.mol

 37 41  0  0  0  0  0  0  0  0999 V2000
   -2.5344    2.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5344    1.7759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7498    1.5209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2649    2.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7498    2.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4399    2.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1435    1.6050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7269    2.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8580    1.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9469    1.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9469   -1.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3636   -1.7759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3636   -2.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5789   -2.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0940   -2.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5789   -1.5209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0310   -3.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2690   -2.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1435   -1.4739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5560   -2.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8580   -1.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2019    3.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5519    2.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3810   -2.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7935   -2.9029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6185   -2.9029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0310   -2.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6185   -1.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7935   -1.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9644    1.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7894    1.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2019    2.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7894    2.9029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9644    2.9029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3614    0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4052    0.0855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2302    0.0855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  1  2  0  0  0
  4  6  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7  9  1  0  0  0
  2 10  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 16 12  1  0  0  0
 13 17  1  0  0  0
 15 18  1  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 19 21  1  0  0  0
  1 22  1  0  0  0
  8 23  1  0  0  0
 20 24  1  0  0  0
 24 25  2  0  0  0
 25 26  1  0  0  0
 26 27  2  0  0  0
 27 28  1  0  0  0
 28 29  2  0  0  0
 29 24  1  0  0  0
 23 30  2  0  0  0
 30 31  1  0  0  0
 31 32  2  0  0  0
 32 33  1  0  0  0
 33 34  2  0  0  0
 34 23  1  0  0  0
 11 35  1  0  0  0
 21 36  1  0  0  0
 35 10  1  0  0  0
 36  9  1  0  0  0
 36 37  1  0  0  0
M  END
>  <MOL_ID>
molbank-2005-M452-s001

>  <DOI>
10.3390/M452

$$$$

File : molbank-2005-M452-s001-mod.mol

 37 41  0  0  0  0  0  0  0  0999 V2000
   -0.9517    1.4361   -0.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2440    0.4589    0.4346 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6018   -0.1162   -0.5224 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4068    0.4970   -1.6617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5683    1.4808   -1.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1102    0.1960   -2.9600 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8431   -1.0712   -2.8382 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4088   -2.0309   -3.8621 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2936   -0.8490   -2.9064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3435    0.0704    1.8436 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0014   -1.5582    3.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0989   -2.4516    2.7994 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4038   -3.6285    3.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4774   -4.1433    2.7416 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8416   -3.2497    1.7292 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0171   -2.2344    1.7639 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6787   -4.2571    4.5468 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9850   -3.4259    0.7633 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4656   -3.4439   -0.6108 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0500   -3.8358   -0.6335 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6630   -2.1428   -1.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9881    2.3155    0.4807 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0773   -2.6169   -3.4688 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9154   -5.1957   -1.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6714   -5.7893   -1.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5479   -7.0368   -1.9565 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6683   -7.6905   -2.4342 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9122   -7.0965   -2.3298 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0351   -5.8471   -1.7511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0940   -2.0058   -3.8755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3154   -2.5432   -3.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3655   -3.6921   -2.7476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1942   -4.3038   -2.3416 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0272   -3.7687   -2.7061 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0418   -1.4021    1.9966 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0242   -2.1696   -2.6554 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0931   -3.2510   -2.7310 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  1  2  0  0  0
  4  6  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7  9  1  0  0  0
  2 10  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 16 12  1  0  0  0
 13 17  1  0  0  0
 15 18  1  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 19 21  1  0  0  0
  1 22  1  0  0  0
  8 23  1  0  0  0
 20 24  1  0  0  0
 24 25  2  0  0  0
 25 26  1  0  0  0
 26 27  2  0  0  0
 27 28  1  0  0  0
 28 29  2  0  0  0
 29 24  1  0  0  0
 23 30  2  0  0  0
 30 31  1  0  0  0
 31 32  2  0  0  0
 32 33  1  0  0  0
 33 34  2  0  0  0
 34 23  1  0  0  0
 11 35  1  0  0  0
 21 36  1  0  0  0
 35 10  1  0  0  0
 36  9  1  0  0  0
 36 37  1  0  0  0
M  END
>  <MOL_ID>
molbank-2005-M452-s001-mod

>  <DOI>
10.3390/M452

$$$$

File : molbank-2005-M451-s001.mol

 37 41  0  0  0  0  0  0  0  0999 V2000
   -2.5344    2.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5344    1.7759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7498    1.5209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2649    2.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7498    2.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4399    2.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1435    1.6050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7269    2.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8580    1.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9469    1.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9469   -1.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3636   -1.7759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3636   -2.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5789   -2.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0940   -2.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5789   -1.5209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0310   -3.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2690   -2.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1435   -1.4739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5560   -2.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8580   -1.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2019    3.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5519    2.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3810   -2.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7935   -2.9029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6185   -2.9029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0310   -2.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6185   -1.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7935   -1.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9644    1.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7894    1.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2019    2.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7894    2.9029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9644    2.9029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3614    0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4052    0.0855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2302    0.0855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  1  2  0  0  0
  4  6  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7  9  1  0  0  0
  2 10  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 16 12  1  0  0  0
 13 17  1  0  0  0
 15 18  1  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 19 21  1  0  0  0
  1 22  1  0  0  0
  8 23  1  0  0  0
 20 24  1  0  0  0
 24 25  2  0  0  0
 25 26  1  0  0  0
 26 27  2  0  0  0
 27 28  1  0  0  0
 28 29  2  0  0  0
 29 24  1  0  0  0
 23 30  2  0  0  0
 30 31  1  0  0  0
 31 32  2  0  0  0
 32 33  1  0  0  0
 33 34  2  0  0  0
 34 23  1  0  0  0
 11 35  1  0  0  0
 21 36  1  0  0  0
 35 10  1  0  0  0
 36  9  1  0  0  0
 36 37  1  0  0  0
M  END
>  <MOL_ID>
molbank-2005-M451-s001

>  <DOI>
10.3390/M451

$$$$

File : molbank-2005-M451-s001-mod.mol

 37 41  0  0  0  0  0  0  0  0999 V2000
   -0.9517    1.4361   -0.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2440    0.4589    0.4346 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6018   -0.1162   -0.5224 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4068    0.4970   -1.6617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5683    1.4808   -1.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1102    0.1960   -2.9600 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8431   -1.0712   -2.8382 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4088   -2.0309   -3.8621 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2936   -0.8490   -2.9064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3435    0.0704    1.8436 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0014   -1.5582    3.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0989   -2.4516    2.7994 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4038   -3.6285    3.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4774   -4.1433    2.7416 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8416   -3.2497    1.7292 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0171   -2.2344    1.7639 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6787   -4.2571    4.5468 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9850   -3.4259    0.7633 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4656   -3.4439   -0.6108 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0500   -3.8358   -0.6335 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6630   -2.1428   -1.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9881    2.3155    0.4807 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0773   -2.6169   -3.4688 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9154   -5.1957   -1.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6714   -5.7893   -1.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5479   -7.0368   -1.9565 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6683   -7.6905   -2.4342 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9122   -7.0965   -2.3298 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0351   -5.8471   -1.7511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0940   -2.0058   -3.8755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3154   -2.5432   -3.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3655   -3.6921   -2.7476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1942   -4.3038   -2.3416 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0272   -3.7687   -2.7061 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0418   -1.4021    1.9966 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0242   -2.1696   -2.6554 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0931   -3.2510   -2.7310 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  1  2  0  0  0
  4  6  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7  9  1  0  0  0
  2 10  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 16 12  1  0  0  0
 13 17  1  0  0  0
 15 18  1  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 19 21  1  0  0  0
  1 22  1  0  0  0
  8 23  1  0  0  0
 20 24  1  0  0  0
 24 25  2  0  0  0
 25 26  1  0  0  0
 26 27  2  0  0  0
 27 28  1  0  0  0
 28 29  2  0  0  0
 29 24  1  0  0  0
 23 30  2  0  0  0
 30 31  1  0  0  0
 31 32  2  0  0  0
 32 33  1  0  0  0
 33 34  2  0  0  0
 34 23  1  0  0  0
 11 35  1  0  0  0
 21 36  1  0  0  0
 35 10  1  0  0  0
 36  9  1  0  0  0
 36 37  1  0  0  0
M  END
>  <MOL_ID>
molbank-2005-M451-s001-mod

>  <DOI>
10.3390/M451

$$$$

File : molbank-2005-M450-s001.mol

 37 41  0  0  0  0  0  0  0  0999 V2000
   -2.5344    2.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5344    1.7759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7498    1.5209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2649    2.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7498    2.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4399    2.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1435    1.6050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7269    2.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8580    1.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9469    1.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9469   -1.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3636   -1.7759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3636   -2.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5789   -2.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0940   -2.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5789   -1.5209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0310   -3.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2690   -2.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1435   -1.4739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5560   -2.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8580   -1.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2019    3.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5519    2.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3810   -2.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7935   -2.9029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6185   -2.9029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0310   -2.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6185   -1.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7935   -1.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9644    1.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7894    1.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2019    2.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7894    2.9029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9644    2.9029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3614    0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4052    0.0855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2302    0.0855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  1  2  0  0  0
  4  6  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7  9  1  0  0  0
  2 10  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 16 12  1  0  0  0
 13 17  1  0  0  0
 15 18  1  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 19 21  1  0  0  0
  1 22  1  0  0  0
  8 23  1  0  0  0
 20 24  1  0  0  0
 24 25  2  0  0  0
 25 26  1  0  0  0
 26 27  2  0  0  0
 27 28  1  0  0  0
 28 29  2  0  0  0
 29 24  1  0  0  0
 23 30  2  0  0  0
 30 31  1  0  0  0
 31 32  2  0  0  0
 32 33  1  0  0  0
 33 34  2  0  0  0
 34 23  1  0  0  0
 11 35  1  0  0  0
 21 36  1  0  0  0
 35 10  1  0  0  0
 36  9  1  0  0  0
 36 37  1  0  0  0
M  END
>  <MOL_ID>
molbank-2005-M450-s001

>  <DOI>
10.3390/M450

$$$$

File : molbank-2005-M450-s001-mod.mol

 37 41  0  0  0  0  0  0  0  0999 V2000
   -0.9517    1.4361   -0.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2440    0.4589    0.4346 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6018   -0.1162   -0.5224 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4068    0.4970   -1.6617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5683    1.4808   -1.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1102    0.1960   -2.9600 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8431   -1.0712   -2.8382 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4088   -2.0309   -3.8621 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2936   -0.8490   -2.9064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3435    0.0704    1.8436 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0014   -1.5582    3.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0989   -2.4516    2.7994 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4038   -3.6285    3.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4774   -4.1433    2.7416 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8416   -3.2497    1.7292 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0171   -2.2344    1.7639 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6787   -4.2571    4.5468 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9850   -3.4259    0.7633 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4656   -3.4439   -0.6108 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0500   -3.8358   -0.6335 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6630   -2.1428   -1.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9881    2.3155    0.4807 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0773   -2.6169   -3.4688 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9154   -5.1957   -1.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6714   -5.7893   -1.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5479   -7.0368   -1.9565 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6683   -7.6905   -2.4342 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9122   -7.0965   -2.3298 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0351   -5.8471   -1.7511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0940   -2.0058   -3.8755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3154   -2.5432   -3.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3655   -3.6921   -2.7476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1942   -4.3038   -2.3416 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0272   -3.7687   -2.7061 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0418   -1.4021    1.9966 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0242   -2.1696   -2.6554 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0931   -3.2510   -2.7310 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  1  2  0  0  0
  4  6  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7  9  1  0  0  0
  2 10  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 16 12  1  0  0  0
 13 17  1  0  0  0
 15 18  1  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 19 21  1  0  0  0
  1 22  1  0  0  0
  8 23  1  0  0  0
 20 24  1  0  0  0
 24 25  2  0  0  0
 25 26  1  0  0  0
 26 27  2  0  0  0
 27 28  1  0  0  0
 28 29  2  0  0  0
 29 24  1  0  0  0
 23 30  2  0  0  0
 30 31  1  0  0  0
 31 32  2  0  0  0
 32 33  1  0  0  0
 33 34  2  0  0  0
 34 23  1  0  0  0
 11 35  1  0  0  0
 21 36  1  0  0  0
 35 10  1  0  0  0
 36  9  1  0  0  0
 36 37  1  0  0  0
M  END
>  <MOL_ID>
molbank-2005-M450-s001-mod

>  <DOI>
10.3390/M450

$$$$

File : molbank-2005-M449-s001.mol

 37 41  0  0  0  0  0  0  0  0999 V2000
   -2.5344    2.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5344    1.7759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7498    1.5209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2649    2.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7498    2.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4399    2.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1435    1.6050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7269    2.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8580    1.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9469    1.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9469   -1.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3636   -1.7759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3636   -2.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5789   -2.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0940   -2.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5789   -1.5209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0310   -3.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2690   -2.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1435   -1.4739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5560   -2.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8580   -1.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2019    3.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5519    2.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3810   -2.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7935   -2.9029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6185   -2.9029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0310   -2.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6185   -1.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7935   -1.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9644    1.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7894    1.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2019    2.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7894    2.9029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9644    2.9029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3614    0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4052    0.0855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2302    0.0855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  1  2  0  0  0
  4  6  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7  9  1  0  0  0
  2 10  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 16 12  1  0  0  0
 13 17  1  0  0  0
 15 18  1  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 19 21  1  0  0  0
  1 22  1  0  0  0
  8 23  1  0  0  0
 20 24  1  0  0  0
 24 25  2  0  0  0
 25 26  1  0  0  0
 26 27  2  0  0  0
 27 28  1  0  0  0
 28 29  2  0  0  0
 29 24  1  0  0  0
 23 30  2  0  0  0
 30 31  1  0  0  0
 31 32  2  0  0  0
 32 33  1  0  0  0
 33 34  2  0  0  0
 34 23  1  0  0  0
 11 35  1  0  0  0
 21 36  1  0  0  0
 35 10  1  0  0  0
 36  9  1  0  0  0
 36 37  1  0  0  0
M  END
>  <MOL_ID>
molbank-2005-M449-s001

>  <DOI>
10.3390/M449

$$$$

File : molbank-2005-M449-s001-mod.mol

 37 41  0  0  0  0  0  0  0  0999 V2000
   -0.9517    1.4361   -0.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2440    0.4589    0.4346 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6018   -0.1162   -0.5224 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4068    0.4970   -1.6617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5683    1.4808   -1.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1102    0.1960   -2.9600 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8431   -1.0712   -2.8382 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4088   -2.0309   -3.8621 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2936   -0.8490   -2.9064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3435    0.0704    1.8436 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0014   -1.5582    3.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0989   -2.4516    2.7994 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4038   -3.6285    3.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4774   -4.1433    2.7416 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8416   -3.2497    1.7292 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0171   -2.2344    1.7639 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6787   -4.2571    4.5468 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9850   -3.4259    0.7633 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4656   -3.4439   -0.6108 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0500   -3.8358   -0.6335 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6630   -2.1428   -1.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9881    2.3155    0.4807 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0773   -2.6169   -3.4688 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9154   -5.1957   -1.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6714   -5.7893   -1.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5479   -7.0368   -1.9565 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6683   -7.6905   -2.4342 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9122   -7.0965   -2.3298 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0351   -5.8471   -1.7511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0940   -2.0058   -3.8755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3154   -2.5432   -3.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3655   -3.6921   -2.7476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1942   -4.3038   -2.3416 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0272   -3.7687   -2.7061 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0418   -1.4021    1.9966 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0242   -2.1696   -2.6554 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0931   -3.2510   -2.7310 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  1  2  0  0  0
  4  6  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7  9  1  0  0  0
  2 10  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 16 12  1  0  0  0
 13 17  1  0  0  0
 15 18  1  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 19 21  1  0  0  0
  1 22  1  0  0  0
  8 23  1  0  0  0
 20 24  1  0  0  0
 24 25  2  0  0  0
 25 26  1  0  0  0
 26 27  2  0  0  0
 27 28  1  0  0  0
 28 29  2  0  0  0
 29 24  1  0  0  0
 23 30  2  0  0  0
 30 31  1  0  0  0
 31 32  2  0  0  0
 32 33  1  0  0  0
 33 34  2  0  0  0
 34 23  1  0  0  0
 11 35  1  0  0  0
 21 36  1  0  0  0
 35 10  1  0  0  0
 36  9  1  0  0  0
 36 37  1  0  0  0
M  END
>  <MOL_ID>
molbank-2005-M449-s001-mod

>  <DOI>
10.3390/M449

$$$$

File : molbank-2005-M448-s001.mol

 37 41  0  0  0  0  0  0  0  0999 V2000
   -2.5344    2.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5344    1.7759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7498    1.5209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2649    2.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7498    2.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4399    2.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1435    1.6050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7269    2.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8580    1.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9469    1.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9469   -1.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3636   -1.7759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3636   -2.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5789   -2.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0940   -2.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5789   -1.5209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0310   -3.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2690   -2.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1435   -1.4739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5560   -2.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8580   -1.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2019    3.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5519    2.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3810   -2.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7935   -2.9029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6185   -2.9029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0310   -2.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6185   -1.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7935   -1.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9644    1.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7894    1.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2019    2.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7894    2.9029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9644    2.9029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3614    0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4052    0.0855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2302    0.0855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  1  2  0  0  0
  4  6  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7  9  1  0  0  0
  2 10  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 16 12  1  0  0  0
 13 17  1  0  0  0
 15 18  1  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 19 21  1  0  0  0
  1 22  1  0  0  0
  8 23  1  0  0  0
 20 24  1  0  0  0
 24 25  2  0  0  0
 25 26  1  0  0  0
 26 27  2  0  0  0
 27 28  1  0  0  0
 28 29  2  0  0  0
 29 24  1  0  0  0
 23 30  2  0  0  0
 30 31  1  0  0  0
 31 32  2  0  0  0
 32 33  1  0  0  0
 33 34  2  0  0  0
 34 23  1  0  0  0
 11 35  1  0  0  0
 21 36  1  0  0  0
 35 10  1  0  0  0
 36  9  1  0  0  0
 36 37  1  0  0  0
M  END
>  <MOL_ID>
molbank-2005-M448-s001

>  <DOI>
10.3390/M448

$$$$

File : molbank-2005-M448-s001-mod.mol

 37 41  0  0  0  0  0  0  0  0999 V2000
   -0.9517    1.4361   -0.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2440    0.4589    0.4346 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6018   -0.1162   -0.5224 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4068    0.4970   -1.6617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5683    1.4808   -1.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1102    0.1960   -2.9600 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8431   -1.0712   -2.8382 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4088   -2.0309   -3.8621 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2936   -0.8490   -2.9064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3435    0.0704    1.8436 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0014   -1.5582    3.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0989   -2.4516    2.7994 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4038   -3.6285    3.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4774   -4.1433    2.7416 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8416   -3.2497    1.7292 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0171   -2.2344    1.7639 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6787   -4.2571    4.5468 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9850   -3.4259    0.7633 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4656   -3.4439   -0.6108 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0500   -3.8358   -0.6335 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6630   -2.1428   -1.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9881    2.3155    0.4807 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0773   -2.6169   -3.4688 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9154   -5.1957   -1.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6714   -5.7893   -1.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5479   -7.0368   -1.9565 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6683   -7.6905   -2.4342 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9122   -7.0965   -2.3298 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0351   -5.8471   -1.7511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0940   -2.0058   -3.8755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3154   -2.5432   -3.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3655   -3.6921   -2.7476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1942   -4.3038   -2.3416 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0272   -3.7687   -2.7061 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0418   -1.4021    1.9966 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0242   -2.1696   -2.6554 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0931   -3.2510   -2.7310 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  1  2  0  0  0
  4  6  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7  9  1  0  0  0
  2 10  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 16 12  1  0  0  0
 13 17  1  0  0  0
 15 18  1  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 19 21  1  0  0  0
  1 22  1  0  0  0
  8 23  1  0  0  0
 20 24  1  0  0  0
 24 25  2  0  0  0
 25 26  1  0  0  0
 26 27  2  0  0  0
 27 28  1  0  0  0
 28 29  2  0  0  0
 29 24  1  0  0  0
 23 30  2  0  0  0
 30 31  1  0  0  0
 31 32  2  0  0  0
 32 33  1  0  0  0
 33 34  2  0  0  0
 34 23  1  0  0  0
 11 35  1  0  0  0
 21 36  1  0  0  0
 35 10  1  0  0  0
 36  9  1  0  0  0
 36 37  1  0  0  0
M  END
>  <MOL_ID>
molbank-2005-M448-s001-mod

>  <DOI>
10.3390/M448

$$$$

File : molbank-2005-M447-s001.mol

 37 41  0  0  0  0  0  0  0  0999 V2000
   -2.5344    2.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5344    1.7759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7498    1.5209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2649    2.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7498    2.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4399    2.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1435    1.6050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7269    2.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8580    1.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9469    1.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9469   -1.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3636   -1.7759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3636   -2.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5789   -2.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0940   -2.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5789   -1.5209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0310   -3.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2690   -2.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1435   -1.4739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5560   -2.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8580   -1.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2019    3.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5519    2.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3810   -2.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7935   -2.9029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6185   -2.9029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0310   -2.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6185   -1.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7935   -1.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9644    1.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7894    1.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2019    2.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7894    2.9029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9644    2.9029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3614    0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4052    0.0855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2302    0.0855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  1  2  0  0  0
  4  6  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7  9  1  0  0  0
  2 10  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 16 12  1  0  0  0
 13 17  1  0  0  0
 15 18  1  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 19 21  1  0  0  0
  1 22  1  0  0  0
  8 23  1  0  0  0
 20 24  1  0  0  0
 24 25  2  0  0  0
 25 26  1  0  0  0
 26 27  2  0  0  0
 27 28  1  0  0  0
 28 29  2  0  0  0
 29 24  1  0  0  0
 23 30  2  0  0  0
 30 31  1  0  0  0
 31 32  2  0  0  0
 32 33  1  0  0  0
 33 34  2  0  0  0
 34 23  1  0  0  0
 11 35  1  0  0  0
 21 36  1  0  0  0
 35 10  1  0  0  0
 36  9  1  0  0  0
 36 37  1  0  0  0
M  END
>  <MOL_ID>
molbank-2005-M447-s001

>  <DOI>
10.3390/M447

$$$$

File : molbank-2005-M447-s001-mod.mol

 37 41  0  0  0  0  0  0  0  0999 V2000
   -0.9517    1.4361   -0.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2440    0.4589    0.4346 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6018   -0.1162   -0.5224 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4068    0.4970   -1.6617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5683    1.4808   -1.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1102    0.1960   -2.9600 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8431   -1.0712   -2.8382 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4088   -2.0309   -3.8621 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2936   -0.8490   -2.9064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3435    0.0704    1.8436 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0014   -1.5582    3.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0989   -2.4516    2.7994 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4038   -3.6285    3.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4774   -4.1433    2.7416 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8416   -3.2497    1.7292 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0171   -2.2344    1.7639 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6787   -4.2571    4.5468 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9850   -3.4259    0.7633 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4656   -3.4439   -0.6108 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0500   -3.8358   -0.6335 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6630   -2.1428   -1.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9881    2.3155    0.4807 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0773   -2.6169   -3.4688 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9154   -5.1957   -1.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6714   -5.7893   -1.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5479   -7.0368   -1.9565 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6683   -7.6905   -2.4342 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9122   -7.0965   -2.3298 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0351   -5.8471   -1.7511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0940   -2.0058   -3.8755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3154   -2.5432   -3.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3655   -3.6921   -2.7476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1942   -4.3038   -2.3416 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0272   -3.7687   -2.7061 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0418   -1.4021    1.9966 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0242   -2.1696   -2.6554 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0931   -3.2510   -2.7310 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  1  2  0  0  0
  4  6  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7  9  1  0  0  0
  2 10  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 16 12  1  0  0  0
 13 17  1  0  0  0
 15 18  1  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 19 21  1  0  0  0
  1 22  1  0  0  0
  8 23  1  0  0  0
 20 24  1  0  0  0
 24 25  2  0  0  0
 25 26  1  0  0  0
 26 27  2  0  0  0
 27 28  1  0  0  0
 28 29  2  0  0  0
 29 24  1  0  0  0
 23 30  2  0  0  0
 30 31  1  0  0  0
 31 32  2  0  0  0
 32 33  1  0  0  0
 33 34  2  0  0  0
 34 23  1  0  0  0
 11 35  1  0  0  0
 21 36  1  0  0  0
 35 10  1  0  0  0
 36  9  1  0  0  0
 36 37  1  0  0  0
M  END
>  <MOL_ID>
molbank-2005-M447-s001-mod

>  <DOI>
10.3390/M447

$$$$

File : molbank-2005-M446-s001.mol

 37 41  0  0  0  0  0  0  0  0999 V2000
   -2.5344    2.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5344    1.7759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7498    1.5209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2649    2.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7498    2.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4399    2.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1435    1.6050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7269    2.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8580    1.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9469    1.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9469   -1.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3636   -1.7759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3636   -2.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5789   -2.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0940   -2.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5789   -1.5209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0310   -3.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2690   -2.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1435   -1.4739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5560   -2.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8580   -1.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2019    3.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5519    2.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3810   -2.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7935   -2.9029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6185   -2.9029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0310   -2.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6185   -1.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7935   -1.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9644    1.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7894    1.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2019    2.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7894    2.9029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9644    2.9029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3614    0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4052    0.0855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2302    0.0855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  1  2  0  0  0
  4  6  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7  9  1  0  0  0
  2 10  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 16 12  1  0  0  0
 13 17  1  0  0  0
 15 18  1  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 19 21  1  0  0  0
  1 22  1  0  0  0
  8 23  1  0  0  0
 20 24  1  0  0  0
 24 25  2  0  0  0
 25 26  1  0  0  0
 26 27  2  0  0  0
 27 28  1  0  0  0
 28 29  2  0  0  0
 29 24  1  0  0  0
 23 30  2  0  0  0
 30 31  1  0  0  0
 31 32  2  0  0  0
 32 33  1  0  0  0
 33 34  2  0  0  0
 34 23  1  0  0  0
 11 35  1  0  0  0
 21 36  1  0  0  0
 35 10  1  0  0  0
 36  9  1  0  0  0
 36 37  1  0  0  0
M  END
>  <MOL_ID>
molbank-2005-M446-s001

>  <DOI>
10.3390/M446

$$$$

File : molbank-2005-M446-s001-mod.mol

 37 41  0  0  0  0  0  0  0  0999 V2000
   -0.9517    1.4361   -0.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2440    0.4589    0.4346 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6018   -0.1162   -0.5224 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4068    0.4970   -1.6617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5683    1.4808   -1.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1102    0.1960   -2.9600 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8431   -1.0712   -2.8382 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4088   -2.0309   -3.8621 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2936   -0.8490   -2.9064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3435    0.0704    1.8436 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0014   -1.5582    3.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0989   -2.4516    2.7994 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4038   -3.6285    3.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4774   -4.1433    2.7416 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8416   -3.2497    1.7292 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0171   -2.2344    1.7639 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6787   -4.2571    4.5468 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9850   -3.4259    0.7633 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4656   -3.4439   -0.6108 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0500   -3.8358   -0.6335 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6630   -2.1428   -1.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9881    2.3155    0.4807 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0773   -2.6169   -3.4688 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9154   -5.1957   -1.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6714   -5.7893   -1.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5479   -7.0368   -1.9565 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6683   -7.6905   -2.4342 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9122   -7.0965   -2.3298 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0351   -5.8471   -1.7511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0940   -2.0058   -3.8755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3154   -2.5432   -3.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3655   -3.6921   -2.7476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1942   -4.3038   -2.3416 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0272   -3.7687   -2.7061 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0418   -1.4021    1.9966 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0242   -2.1696   -2.6554 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0931   -3.2510   -2.7310 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  1  2  0  0  0
  4  6  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7  9  1  0  0  0
  2 10  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 16 12  1  0  0  0
 13 17  1  0  0  0
 15 18  1  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 19 21  1  0  0  0
  1 22  1  0  0  0
  8 23  1  0  0  0
 20 24  1  0  0  0
 24 25  2  0  0  0
 25 26  1  0  0  0
 26 27  2  0  0  0
 27 28  1  0  0  0
 28 29  2  0  0  0
 29 24  1  0  0  0
 23 30  2  0  0  0
 30 31  1  0  0  0
 31 32  2  0  0  0
 32 33  1  0  0  0
 33 34  2  0  0  0
 34 23  1  0  0  0
 11 35  1  0  0  0
 21 36  1  0  0  0
 35 10  1  0  0  0
 36  9  1  0  0  0
 36 37  1  0  0  0
M  END
>  <MOL_ID>
molbank-2005-M446-s001-mod

>  <DOI>
10.3390/M446

$$$$

File : molbank-2005-M445-s001.mol

 38 42  0  0  0  0  0  0  0  0999 V2000
   -2.5344    2.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5344    1.7759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7498    1.5209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2649    2.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7498    2.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4399    2.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1435    1.6050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7269    2.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8580    1.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9469    1.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9469   -1.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3636   -1.7759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3636   -2.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5789   -2.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0940   -2.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5789   -1.5209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0310   -3.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2690   -2.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1435   -1.4739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5560   -2.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8580   -1.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2019    3.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5519    2.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3810   -2.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7935   -2.9029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6185   -2.9029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0310   -2.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6185   -1.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7935   -1.4739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9644    1.4739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7894    1.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2019    2.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7894    2.9029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9644    2.9029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5344    0.3469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5344   -0.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2705    0.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2705   -0.3469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  1  2  0  0  0
  4  6  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7  9  1  0  0  0
  2 10  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 16 12  1  0  0  0
 13 17  1  0  0  0
 15 18  1  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 19 21  1  0  0  0
  1 22  1  0  0  0
  8 23  1  0  0  0
 20 24  1  0  0  0
 24 25  2  0  0  0
 25 26  1  0  0  0
 26 27  2  0  0  0
 27 28  1  0  0  0
 28 29  2  0  0  0
 29 24  1  0  0  0
 23 30  2  0  0  0
 30 31  1  0  0  0
 31 32  2  0  0  0
 32 33  1  0  0  0
 33 34  2  0  0  0
 34 23  1  0  0  0
 10 35  1  0  0  0
 11 36  1  0  0  0
 35 36  1  0  0  0
  9 37  1  0  0  0
 21 38  1  0  0  0
 37 38  1  0  0  0
M  END
>  <MOL_ID>
molbank-2005-M445-s001

>  <DOI>
10.3390/M445

$$$$

File : molbank-2005-M445-s001-mod.mol

 38 42  0  0  0  0  0  0  0  0999 V2000
   -0.0162    1.3452    0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3407   -0.4170   -0.0117 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0976    0.6501   -0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2667    1.7752   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6045    0.6652   -0.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1025   -0.6324   -0.5041 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7957   -0.4902   -1.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9752   -1.2598    0.4972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1706   -0.8821    0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2561   -4.5804    0.7748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1487   -5.4100    1.2562 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2207   -6.3438    2.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0120   -6.8823    2.3744 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8666   -6.2563    1.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1717   -5.3737    0.7901 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4530   -6.7192    3.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3339   -6.5484    1.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1194   -5.3673    1.6628 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1058   -5.7035    2.6981 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7697   -4.7682    0.4883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2454    2.2170    0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -0.0751   -2.8509 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3905   -6.0848    3.9686 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1399   -7.4170    4.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4812   -7.7572    5.4095 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0976   -6.7400    6.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3826   -5.4301    5.9338 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0158   -5.1439    4.8130 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0971   -0.9939   -3.4753 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2211   -0.6773   -4.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0163    0.6414   -4.7680 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7451    1.6356   -4.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6525    1.2646   -3.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7211   -2.3331   -0.1769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9793   -3.1142    1.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350   -2.5012   -0.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -3.6178    0.9392 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  1  2  0  0  0
  4  6  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7  9  1  0  0  0
  2 10  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 16 12  1  0  0  0
 13 17  1  0  0  0
 15 18  1  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 19 21  1  0  0  0
  1 22  1  0  0  0
  8 23  1  0  0  0
 20 24  1  0  0  0
 24 25  2  0  0  0
 25 26  1  0  0  0
 26 27  2  0  0  0
 27 28  1  0  0  0
 28 29  2  0  0  0
 29 24  1  0  0  0
 23 30  2  0  0  0
 30 31  1  0  0  0
 31 32  2  0  0  0
 32 33  1  0  0  0
 33 34  2  0  0  0
 34 23  1  0  0  0
 10 35  1  0  0  0
 11 36  1  0  0  0
 35 36  1  0  0  0
  9 37  1  0  0  0
 21 38  1  0  0  0
 37 38  1  0  0  0
M  END
>  <MOL_ID>
molbank-2005-M445-s001-mod

>  <DOI>
10.3390/M445

$$$$

File : molbank-2005-M444-s001.mol

 37 41  0  0  0  0  0  0  0  0999 V2000
   -2.5344    2.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5344    1.7759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7498    1.5209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2649    2.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7498    2.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4399    2.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1435    1.6050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7269    2.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8580    1.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9469    1.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9469   -1.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3636   -1.7759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3636   -2.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5789   -2.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0940   -2.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5789   -1.5209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0310   -3.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2690   -2.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1435   -1.4739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5560   -2.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8580   -1.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2019    3.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5519    2.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3810   -2.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7935   -2.9029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6185   -2.9029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0310   -2.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6185   -1.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7935   -1.4739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9644    1.4739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7894    1.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2019    2.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7894    2.9029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9644    2.9029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3777    0.1405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5344    0.3469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5344   -0.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  1  2  0  0  0
  4  6  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7  9  1  0  0  0
  2 10  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 16 12  1  0  0  0
 13 17  1  0  0  0
 15 18  1  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 19 21  1  0  0  0
  1 22  1  0  0  0
  8 23  1  0  0  0
 20 24  1  0  0  0
 24 25  2  0  0  0
 25 26  1  0  0  0
 26 27  2  0  0  0
 27 28  1  0  0  0
 28 29  2  0  0  0
 29 24  1  0  0  0
 23 30  2  0  0  0
 30 31  1  0  0  0
 31 32  2  0  0  0
 32 33  1  0  0  0
 33 34  2  0  0  0
 34 23  1  0  0  0
 21 35  1  0  0  0
 35  9  1  0  0  0
 10 36  1  0  0  0
 11 37  1  0  0  0
 36 37  1  0  0  0
M  END
>  <MOL_ID>
molbank-2005-M444-s001

>  <DOI>
10.3390/M444

$$$$

File : molbank-2005-M444-s001-mod.mol

 37 41  0  0  0  0  0  0  0  0999 V2000
    0.3894    1.6030   -0.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2537    0.2607   -0.1190 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5342   -0.3035   -0.0545 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4070    0.6694    0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7113    1.8826   -0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9033    0.5093    0.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3493   -0.4391   -0.9440 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4622    0.1167   -1.7252 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7179   -1.7299   -0.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0093   -0.4771   -0.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3298   -4.1800   -0.9993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2230   -5.0402   -1.4249 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2961   -6.3646   -1.6732 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9371   -6.7842   -2.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7930   -5.6783   -2.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0989   -4.6325   -1.6458 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5298   -7.2227   -1.5616 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2614   -5.6887   -2.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7639   -4.3089   -2.3956 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6555   -3.3450   -2.4033 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6803   -4.0476   -1.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7301    2.6105   -0.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9767    1.3033   -2.5172 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9331   -3.4207   -3.7237 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8394   -4.2550   -3.8571 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1819   -4.3173   -5.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6513   -3.5346   -6.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7512   -2.7240   -5.9120 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3487   -2.6861   -4.7370 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4087    1.1144   -3.6922 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9690    2.1224   -4.4199 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0903    3.4240   -3.9714 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6823    3.6620   -2.7404 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1269    2.5766   -2.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2839   -2.6498   -1.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7430   -1.9693    0.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9871   -2.7201   -1.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  1  2  0  0  0
  4  6  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7  9  1  0  0  0
  2 10  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 16 12  1  0  0  0
 13 17  1  0  0  0
 15 18  1  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 19 21  1  0  0  0
  1 22  1  0  0  0
  8 23  1  0  0  0
 20 24  1  0  0  0
 24 25  2  0  0  0
 25 26  1  0  0  0
 26 27  2  0  0  0
 27 28  1  0  0  0
 28 29  2  0  0  0
 29 24  1  0  0  0
 23 30  2  0  0  0
 30 31  1  0  0  0
 31 32  2  0  0  0
 32 33  1  0  0  0
 33 34  2  0  0  0
 34 23  1  0  0  0
 21 35  1  0  0  0
 35  9  1  0  0  0
 10 36  1  0  0  0
 11 37  1  0  0  0
 36 37  1  0  0  0
M  END
>  <MOL_ID>
molbank-2005-M444-s001-mod

>  <DOI>
10.3390/M444

$$$$

File : molbank-2005-M443-s001.mol

 37 41  0  0  0  0  0  0  0  0999 V2000
   -2.5344    2.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5344    1.7759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7498    1.5209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2649    2.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7498    2.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4399    2.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1435    1.6050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7269    2.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8580    1.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9469    1.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9469   -1.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3636   -1.7759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3636   -2.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5789   -2.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0940   -2.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5789   -1.5209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0310   -3.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2690   -2.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1435   -1.4739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5560   -2.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8580   -1.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2019    3.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5519    2.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3810   -2.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7935   -2.9029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6185   -2.9029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0310   -2.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6185   -1.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7935   -1.4739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9644    1.4739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7894    1.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2019    2.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7894    2.9029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9644    2.9029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4439   -0.0245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2705    0.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2705   -0.3469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  1  2  0  0  0
  4  6  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7  9  1  0  0  0
  2 10  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 16 12  1  0  0  0
 13 17  1  0  0  0
 15 18  1  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 19 21  1  0  0  0
  1 22  1  0  0  0
  8 23  1  0  0  0
 20 24  1  0  0  0
 24 25  2  0  0  0
 25 26  1  0  0  0
 26 27  2  0  0  0
 27 28  1  0  0  0
 28 29  2  0  0  0
 29 24  1  0  0  0
 23 30  2  0  0  0
 30 31  1  0  0  0
 31 32  2  0  0  0
 32 33  1  0  0  0
 33 34  2  0  0  0
 34 23  1  0  0  0
 10 35  1  0  0  0
 35 11  1  0  0  0
  9 36  1  0  0  0
 21 37  1  0  0  0
 36 37  1  0  0  0
M  END
>  <MOL_ID>
molbank-2005-M443-s001

>  <DOI>
10.3390/M443

$$$$

File : molbank-2005-M443-s001-mod.mol

 37 41  0  0  0  0  0  0  0  0999 V2000
   -0.0800    1.3067    0.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0514   -0.0422    0.0145 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2904   -0.4450    0.0089 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0392    0.6278    0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1998    1.7465    0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5460    0.6533    0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0477   -0.1204   -1.1231 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0763    0.6300   -1.8558 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5580   -1.4282   -0.6908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2169   -0.9297    0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6804   -3.2736   -0.7270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8923   -4.2902   -1.4278 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3876   -5.3317   -2.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3404   -6.0337   -2.6200 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8354   -5.3997   -2.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5056   -4.3544   -1.4904 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8459   -5.6552   -2.3286 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2385   -5.8459   -2.5258 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1936   -5.0971   -1.6984 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0277   -6.0076   -0.9026 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0236   -4.2104   -2.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3159    2.1691    0.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4535    1.8463   -2.4914 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2236   -6.5443    0.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5833   -7.7631    0.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8460   -8.2479    1.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7803   -7.4851    2.3580 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4470   -6.2754    2.4055 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1435   -5.8480    1.3705 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8688    1.7393   -3.6685 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3108    2.7761   -4.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3207    4.0225   -3.6654 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9264    4.1739   -2.4274 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4970    3.0598   -1.8313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7505   -2.3839    0.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2369   -2.1266   -1.8706 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1637   -3.6424   -1.6769 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  1  2  0  0  0
  4  6  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7  9  1  0  0  0
  2 10  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 16 12  1  0  0  0
 13 17  1  0  0  0
 15 18  1  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 19 21  1  0  0  0
  1 22  1  0  0  0
  8 23  1  0  0  0
 20 24  1  0  0  0
 24 25  2  0  0  0
 25 26  1  0  0  0
 26 27  2  0  0  0
 27 28  1  0  0  0
 28 29  2  0  0  0
 29 24  1  0  0  0
 23 30  2  0  0  0
 30 31  1  0  0  0
 31 32  2  0  0  0
 32 33  1  0  0  0
 33 34  2  0  0  0
 34 23  1  0  0  0
 10 35  1  0  0  0
 35 11  1  0  0  0
  9 36  1  0  0  0
 21 37  1  0  0  0
 36 37  1  0  0  0
M  END
>  <MOL_ID>
molbank-2005-M443-s001-mod

>  <DOI>
10.3390/M443

$$$$

File : molbank-2005-M442-s001.mol

 37 41  0  0  0  0  0  0  0  0999 V2000
   -2.5344    2.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5344    1.7759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7498    1.5209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2649    2.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7498    2.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4399    2.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1435    1.6050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7269    2.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8580    1.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9469    1.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3636   -1.7759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3636   -2.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5789   -2.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0940   -2.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5789   -1.5209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0310   -3.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2690   -2.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1435   -1.4739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5560   -2.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2019    3.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5519    2.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3810   -2.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9644    1.4739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7894    1.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2019    2.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7894    2.9029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9644    2.9029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7935   -2.9029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6185   -2.9029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0310   -2.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6185   -1.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7935   -1.4739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5263    0.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9937   -0.8218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2705    0.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8580   -1.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2705   -0.3469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  1  2  0  0  0
  4  6  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7  9  1  0  0  0
  2 10  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 15 11  1  0  0  0
 12 16  1  0  0  0
 14 17  1  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
  1 20  1  0  0  0
  8 21  1  0  0  0
 19 22  1  0  0  0
 21 23  2  0  0  0
 23 24  1  0  0  0
 24 25  2  0  0  0
 25 26  1  0  0  0
 26 27  2  0  0  0
 27 21  1  0  0  0
 22 28  2  0  0  0
 28 29  1  0  0  0
 29 30  2  0  0  0
 30 31  1  0  0  0
 31 32  2  0  0  0
 32 22  1  0  0  0
 10 33  1  0  0  0
 33 34  1  0  0  0
 34 11  1  0  0  0
  9 35  1  0  0  0
 18 36  1  0  0  0
 36 37  1  0  0  0
 35 37  1  0  0  0
M  END
>  <MOL_ID>
molbank-2005-M442-s001

>  <DOI>
10.3390/M442

$$$$

File : molbank-2005-M442-s001-mod.mol

 37 41  0  0  0  0  0  0  0  0999 V2000
   -0.0838    1.3047    0.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0544   -0.0441    0.0143 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2875   -0.4464    0.0094 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0358    0.6269    0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1958    1.7450    0.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5425    0.6527    0.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0436   -0.1137   -1.1285 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0847    0.6339   -1.8462 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5374   -1.4316   -0.7075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2190   -0.9331    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8936   -4.2834   -1.4417 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3888   -5.2997   -2.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3416   -5.9996   -2.6726 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8343   -5.3906   -2.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5043   -4.3616   -1.4839 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8471   -5.6014   -2.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2371   -5.8434   -2.5336 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1917   -5.0891   -1.7105 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0101   -5.9932   -0.8916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3201    2.1664    0.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4789    1.8636   -2.4723 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909   -6.5019    0.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9008    1.7757   -3.6542 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3577    2.8248   -4.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3766    4.0644   -3.6295 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9757    4.1958   -2.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5307    3.0692   -1.7985 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5401   -7.7166    0.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7890   -8.1755    1.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7206   -7.3919    2.3746 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3984   -6.1879    2.4067 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1078   -5.7854    1.3705 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7503   -2.3865    0.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6820   -3.2782   -0.7247 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2188   -2.1227   -1.8903 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0369   -4.2242   -2.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1657   -3.6393   -1.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  1  2  0  0  0
  4  6  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7  9  1  0  0  0
  2 10  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 15 11  1  0  0  0
 12 16  1  0  0  0
 14 17  1  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
  1 20  1  0  0  0
  8 21  1  0  0  0
 19 22  1  0  0  0
 21 23  2  0  0  0
 23 24  1  0  0  0
 24 25  2  0  0  0
 25 26  1  0  0  0
 26 27  2  0  0  0
 27 21  1  0  0  0
 22 28  2  0  0  0
 28 29  1  0  0  0
 29 30  2  0  0  0
 30 31  1  0  0  0
 31 32  2  0  0  0
 32 22  1  0  0  0
 10 33  1  0  0  0
 33 34  1  0  0  0
 34 11  1  0  0  0
  9 35  1  0  0  0
 18 36  1  0  0  0
 36 37  1  0  0  0
 35 37  1  0  0  0
M  END
>  <MOL_ID>
molbank-2005-M442-s001-mod

>  <DOI>
10.3390/M442

$$$$

File : molbank-2005-M441-s001.mol

 25 27  0  0  0  0  0  0  0  0999 V2000
   -1.5947    2.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5947    1.7759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8100    1.5209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3251    2.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8100    2.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4999    2.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0832    1.6050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6666    2.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7977    1.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0072    1.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5947    0.3469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5947   -0.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0072   -1.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4238   -1.7759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4238   -2.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6392   -2.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1543   -2.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6392   -1.5209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0912   -3.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6707   -2.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0832   -1.4739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4957   -2.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7977   -1.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2621    0.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2621    3.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  1  2  0  0  0
  4  6  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7  9  1  0  0  0
  2 10  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 18 14  1  0  0  0
 15 19  1  0  0  0
 17 20  1  0  0  0
 20 21  1  0  0  0
 21 22  1  0  0  0
 21 23  1  0  0  0
  9 24  1  0  0  0
 24 23  1  0  0  0
  1 25  1  0  0  0
M  END
>  <MOL_ID>
molbank-2005-M441-s001

>  <DOI>
10.3390/M441

$$$$

File : molbank-2005-M441-s001-mod.mol

 25 27  0  0  0  0  0  0  0  0999 V2000
    0.1508    1.6053   -0.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1807    0.2650   -0.2078 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5170   -0.1482   -0.2856 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2615    0.9101   -0.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4244    2.0294   -0.5318 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7618    0.9220   -0.6204 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1718   -0.1079   -1.5841 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0903    0.4461   -2.5878 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7730   -1.2601   -0.8994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9799   -0.6037    0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5040   -2.0187    0.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8477   -2.9589   -0.8196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9669   -4.3908   -0.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1707   -5.1821   -0.7692 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2300   -6.5290   -0.8287 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4429   -6.8669   -1.3241 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1495   -5.6862   -1.5755 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3880   -4.6756   -1.2423 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8593   -7.4854   -0.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5458   -5.5953   -2.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8635   -4.1929   -2.4351 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6548   -3.3591   -2.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8891   -3.6778   -1.5183 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2837   -2.2608   -1.9381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0811    2.4733   -0.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  1  2  0  0  0
  4  6  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7  9  1  0  0  0
  2 10  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 18 14  1  0  0  0
 15 19  1  0  0  0
 17 20  1  0  0  0
 20 21  1  0  0  0
 21 22  1  0  0  0
 21 23  1  0  0  0
  9 24  1  0  0  0
 24 23  1  0  0  0
  1 25  1  0  0  0
M  END
>  <MOL_ID>
molbank-2005-M441-s001-mod

>  <DOI>
10.3390/M441

$$$$

File : molbank-2005-M440-s001.mol

 24 26  0  0  0  0  0  0  0  0999 V2000
   -1.6256   -1.2825    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5793   -2.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7850   -2.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3427   -1.6178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8651   -0.9843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2179   -2.6239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4792   -1.6178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0625   -1.0303    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8583   -0.8136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4708   -1.7428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2667   -0.0970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500    0.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1333    1.0322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7167    1.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5458    1.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2792    1.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7632    2.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5488    2.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5475    1.2069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7611    0.9543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1375    2.6239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2667    0.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2167   -0.6928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0542    0.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0
  1  2  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  5  1  1  0  0  0
  2  6  1  0  0  0
  4  7  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 11  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 15  1  0  0  0
 15 16  1  0  0  0
 17 18  2  0  0  0
 16 17  1  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 20 16  2  0  0  0
 18 21  1  0  0  0
 19 22  1  0  0  0
  1 23  1  0  0  0
 22 24  1  0  0  0
 24 23  1  0  0  0
M  END
>  <MOL_ID>
molbank-2005-M440-s001

>  <DOI>
10.3390/M440

$$$$

File : molbank-2005-M440-s001-mod.mol

 24 26  0  0  0  0  0  0  0  0999 V2000
    0.0542    1.0119    0.1297 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1810   -0.3306    0.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4999   -0.6219    0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2026    0.5874    0.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3425    1.5663    0.0774 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9470   -1.3283    0.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7075    0.7118    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1170    2.0988    0.2138 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5113    3.0085   -0.7692 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8192    2.5320    1.5855 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7973    4.4595   -0.3729 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7661    5.3533   -1.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8482    6.7062   -0.4964 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1400    7.3313   -0.8100 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7352    7.5111   -1.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4186    6.9020   -0.6246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7419    7.5951   -0.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7065    6.6799    0.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1688    5.4587   -0.1615 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1532    5.6209   -0.5805 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1179    6.9756    0.4645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8569    4.1858    0.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1868    1.7791    0.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8643    3.1934    0.6858 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0
  1  2  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  5  1  1  0  0  0
  2  6  1  0  0  0
  4  7  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 11  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 15  1  0  0  0
 15 16  1  0  0  0
 17 18  2  0  0  0
 16 17  1  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 20 16  2  0  0  0
 18 21  1  0  0  0
 19 22  1  0  0  0
  1 23  1  0  0  0
 22 24  1  0  0  0
 24 23  1  0  0  0
M  END
>  <MOL_ID>
molbank-2005-M440-s001-mod

>  <DOI>
10.3390/M440

$$$$

File : molbank-2005-M439-s001.mol

 37 41  0  0  0  0  0  0  0  0999 V2000
   -1.3426    0.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3426   -0.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5176   -0.3820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5176    0.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9342   -0.9612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0658    1.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1908   -0.7904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9866   -0.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1866   -1.6154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8991   -2.0279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5301   -2.0237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5342   -2.8487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2509   -3.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7824   -0.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9939   -1.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7889   -1.7961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3718   -1.2128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1542   -0.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3597   -0.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8590    0.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4421    1.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2288    2.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4271    2.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1526    1.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9342    1.0346    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8079    1.8617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7652    0.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1451    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5557    2.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7719    3.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5770    3.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1658    2.6626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9465    1.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3551    0.3221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2259    2.4513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1658   -1.4237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2658    0.1013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  4  1  1  0  0  0
  2  5  2  0  0  0
  4  6  1  6  0  0
  3  7  1  0  0  0
  7  8  1  0  0  0
  7  9  1  0  0  0
  9 10  2  0  0  0
  9 11  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
  8 14  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 19 14  1  0  0  0
  6 20  2  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 22 23  1  0  0  0
 23 24  2  0  0  0
 24  6  1  0  0  0
  1 25  1  0  0  0
 25 26  1  0  0  0
 26 29  1  0  0  0
 28 27  1  0  0  0
 27 25  1  0  0  0
 28 29  2  0  0  0
 29 30  1  0  0  0
 30 31  2  0  0  0
 31 32  1  0  0  0
 32 33  2  0  0  0
 33 28  1  0  0  0
 27 34  2  0  0  0
 26 35  2  0  0  0
 17 36  1  0  0  0
 20 37  1  0  0  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  1  36
M  SBL   1  1  40
M  SMT   1 O
M  SBV   1 40   -7.6694    7.2071
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  1  37
M  SBL   2  1  41
M  SMT   2 O
M  SBV   2 41   -8.0567    6.7083
M  END
>  <MOL_ID>
molbank-2005-M439-s001

>  <DOI>
10.3390/M439

$$$$

File : molbank-2005-M439-s001-mod.mol

 37 41  0  0  0  0  0  0  0  0999 V2000
    0.0137    1.1710   -0.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4798   -0.2601   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7460    0.1911    0.1324 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4674    1.6291    0.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0541   -1.3489   -0.0205 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0395    2.2903   -1.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0074   -0.5316    0.3132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9413   -1.3594    1.5982 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2351   -1.4465   -0.8625 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4267   -1.4903   -1.7593 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3361   -2.2127   -0.9133 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4899   -3.0695   -2.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7939   -3.8609   -1.9566 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8368   -0.4367    2.7852 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5940   -0.0450    3.2475 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4955    0.8007    4.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6450    1.2569    4.9642 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8908    0.8624    4.4984 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9838    0.0121    3.4136 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3268    3.6473   -1.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8539    4.2531   -2.3054 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0913    3.5040   -3.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8037    2.1514   -3.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2837    1.5443   -2.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5570    1.4914   -1.4255 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5933    0.6421   -2.4681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1188    2.6717   -1.7431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5759    2.6130   -3.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2420    1.3235   -3.6082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5483    0.9556   -4.9085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1782    1.8606   -5.7485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5025    3.1264   -5.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2093    3.5057   -3.9972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2293    3.6267   -1.0010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1648   -0.4942   -2.4720 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5507    2.0893    6.0343 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0919    4.3823   -0.0551 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  4  1  1  0  0  0
  2  5  2  0  0  0
  4  6  1  0  0  0
  3  7  1  0  0  0
  7  8  1  0  0  0
  7  9  1  0  0  0
  9 10  2  0  0  0
  9 11  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
  8 14  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 19 14  1  0  0  0
  6 20  2  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 22 23  1  0  0  0
 23 24  2  0  0  0
 24  6  1  0  0  0
  1 25  1  0  0  0
 25 26  1  0  0  0
 26 29  1  0  0  0
 28 27  1  0  0  0
 27 25  1  0  0  0
 28 29  2  0  0  0
 29 30  1  0  0  0
 30 31  2  0  0  0
 31 32  1  0  0  0
 32 33  2  0  0  0
 33 28  1  0  0  0
 27 34  2  0  0  0
 26 35  2  0  0  0
 17 36  1  0  0  0
 20 37  1  0  0  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  1  36
M  SBL   1  1  40
M  SMT   1 O
M  SBV   1 40   -7.6694    7.2071
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  1  37
M  SBL   2  1  41
M  SMT   2 O
M  SBV   2 41   -8.0567    6.7083
M  END
>  <MOL_ID>
molbank-2005-M439-s001-mod

>  <DOI>
10.3390/M439

$$$$

File : molbank-2005-M438-s001.mol

 16 17  0  0  0  0  0  0  0  0999 V2000
   -2.8483   -0.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8494   -1.0448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1346   -1.4577    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4181   -1.0443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4209   -0.2137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1364    0.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7092    0.2034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7092   -1.4550    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0034   -0.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7159    0.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4326   -0.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1447    0.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1405    1.0383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4184    1.4468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7093    1.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8494    1.4577    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  6  1  1  0  0  0
  5  7  1  0  0  0
  4  8  1  0  0  0
  7  9  2  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 15 10  1  0  0  0
 13 16  1  0  0  0
M  END
>  <MOL_ID>
molbank-2005-M438-s001

>  <DOI>
10.3390/M438

$$$$

File : molbank-2005-M438-s001-mod.mol

 16 17  0  0  0  0  0  0  0  0999 V2000
   -0.0167    1.3786    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1409   -0.6707   -0.0124 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3065   -0.0564   -0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3730    1.3405   -0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1804    2.0734    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5829    1.9799   -0.0206 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7711   -0.9882   -0.0393 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7619    3.0442    0.7091 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0636    3.7321    0.7008 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2591    4.8747    1.4827 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4805    5.5137    1.4701 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5127    5.0267    0.6849 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3258    3.8955   -0.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1117    3.2425   -0.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0473    5.8381    0.6747 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  6  1  1  0  0  0
  5  7  1  0  0  0
  4  8  1  0  0  0
  7  9  2  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 15 10  1  0  0  0
 13 16  1  0  0  0
M  END
>  <MOL_ID>
molbank-2005-M438-s001-mod

>  <DOI>
10.3390/M438

$$$$

File : molbank-2005-M437-s001.mol

 35 40  0  0  0  0  0  0  0  0999 V2000
   -4.9298   -1.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7188   -1.9398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9266   -2.1530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3521   -0.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5603   -0.7756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3423   -1.5757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2200   -0.8402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8667   -0.3211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5111   -0.4206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8742    0.5048    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1632    0.9240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4479    0.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7373    0.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7445    1.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4680    2.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1756    1.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0271    0.5215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6857    0.9383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4027    0.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1151    0.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1109    1.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3885    2.1780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6791    1.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8242    0.5340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9298   -1.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7188   -1.9648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9266   -2.1780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3521   -0.5912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5603   -0.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3423   -1.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2200   -0.8652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8667   -0.3462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5111   -0.4456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5140   -1.6157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5140   -1.6407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  6  2  0  0  0
  5  4  2  0  0  0
  4  1  1  0  0  0
  5  6  1  0  0  0
  7  8  1  0  0  0
  8  5  1  0  0  0
  7  9  2  0  0  0
  8 10  2  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 16 11  1  0  0  0
 13 17  1  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 23 18  1  0  0  0
 20 24  1  0  0  0
 25 26  2  0  0  0
 26 27  1  0  0  0
 27 30  2  0  0  0
 29 28  2  0  0  0
 28 25  1  0  0  0
 29 30  1  0  0  0
 31 32  1  0  0  0
 32 29  1  0  0  0
 31 33  2  0  0  0
 24 32  2  0  0  0
  6 34  1  0  0  0
  7 34  1  0  0  0
 30 35  1  0  0  0
 31 35  1  0  0  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  1  34
M  SBL   1  2  37  38
M  SMT   1 N
M  SBV   1 37   -8.2905    6.0424
M  SBV   1 38   -9.4128    5.3069
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  1  35
M  SBL   2  2  39  40
M  SMT   2 N
M  SBV   2 39   -9.9471    6.0424
M  SBV   2 40   -8.8248    5.3069
M  END
>  <MOL_ID>
molbank-2005-M437-s001

>  <DOI>
10.3390/M437

$$$$

File : molbank-2005-M437-s001-mod.mol

 35 40  0  0  0  0  0  0  0  0999 V2000
   -0.0167    1.3802    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1999   -0.6919   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1688    2.0882    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3806    1.4046   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4036    0.0025   -0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5858    0.5921   -0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7919    1.8471   -0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7985    0.5115   -0.0503 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2432    3.0781   -0.0234 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5828    3.3111   -0.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1213    4.2791   -0.8935 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4801    4.5090   -0.8996 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3124    3.7865   -0.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7886    2.8277    0.7892 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4316    2.5885    0.8122 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0619    5.5496   -1.8214 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0936    6.8822   -1.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2016    7.2453   -0.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2289    8.4847    0.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1278    9.3446    0.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0281    8.9654   -0.5715 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0117    7.7407   -1.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3178    8.8507    0.9960 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8853   10.9162    3.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0210   12.2184    2.5556 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1452   12.7353    1.6208 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8667   10.1196    2.5211 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9790   10.6311    1.5796 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1137   11.9495    1.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3166   11.1554    0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8101   10.0599    0.8760 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3622   11.0989   -0.7473 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7232   -0.4385   -0.0350 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1140   12.2207    0.1922 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  6  2  0  0  0
  5  4  2  0  0  0
  4  1  1  0  0  0
  5  6  1  0  0  0
  7  8  1  0  0  0
  8  5  1  0  0  0
  7  9  2  0  0  0
  8 10  2  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 16 11  1  0  0  0
 13 17  1  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 23 18  1  0  0  0
 20 24  1  0  0  0
 25 26  2  0  0  0
 26 27  1  0  0  0
 27 30  2  0  0  0
 29 28  2  0  0  0
 28 25  1  0  0  0
 29 30  1  0  0  0
 31 32  1  0  0  0
 32 29  1  0  0  0
 31 33  2  0  0  0
 24 32  2  0  0  0
  6 34  1  0  0  0
  7 34  1  0  0  0
 30 35  1  0  0  0
 31 35  1  0  0  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  1  34
M  SBL   1  2  37  38
M  SMT   1 N
M  SBV   1 37   -8.2905    6.0424
M  SBV   1 38   -9.4128    5.3069
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  1  35
M  SBL   2  2  39  40
M  SMT   2 N
M  SBV   2 39   -9.9471    6.0424
M  SBV   2 40   -8.8248    5.3069
M  END
>  <MOL_ID>
molbank-2005-M437-s001-mod

>  <DOI>
10.3390/M437

$$$$

File : molbank-2005-M436-s001.mol

 34 35  0  0  0  0  0  0  0  0999 V2000
    1.9375   -5.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9375   -5.7083    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5495   -6.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1615   -5.7083    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1615   -5.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5495   -4.6458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7751   -4.6461    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3884   -5.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0020   -4.6468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6133   -5.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2265   -4.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2273   -3.9425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6097   -3.5882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9990   -3.9435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3842   -3.5916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6075   -2.8798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2199   -2.5238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3235   -3.9378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7099   -3.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7096   -2.8756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0967   -3.9384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3239   -6.0622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7106   -5.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0970   -6.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7110   -4.9994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5495   -6.7708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9361   -7.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9361   -7.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3226   -6.7708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7751   -6.0622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7755   -6.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3891   -7.1244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1622   -7.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3208   -4.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  2  0  0  0  0
 16 17  1  0  0  0  0
  1  6  1  0  0  0  0
 34 18  1  0  0  0  0
  8  9  1  0  0  0  0
 18 19  1  0  0  0  0
  2  3  1  0  0  0  0
 19 20  2  0  0  0  0
  9 10  2  0  0  0  0
 19 21  1  0  0  0  0
  3  4  1  0  0  0  0
  2 22  1  1  0  0  0
 10 11  1  0  0  0  0
 22 23  1  0  0  0  0
  4  5  1  0  0  0  0
 23 24  1  0  0  0  0
 11 12  2  0  0  0  0
 23 25  2  0  0  0  0
  5  6  1  0  0  0  0
  3 26  1  1  0  0  0
 12 13  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 13 14  2  0  0  0  0
 27 29  2  0  0  0  0
 14  9  1  0  0  0  0
  4 30  1  6  0  0  0
  5  7  1  1  0  0  0
 30 31  1  0  0  0  0
 14 15  1  0  0  0  0
 31 32  2  0  0  0  0
  1  2  1  0  0  0  0
 31 33  1  0  0  0  0
 13 16  1  0  0  0  0
  1 34  1  1  0  0  0
M  END
>  <MOL_ID>
molbank-2005-M436-s001

>  <DOI>
10.3390/M436

$$$$

File : molbank-2005-M436-s001-mod.mol

 34 35  0  0  0  0  0  0  0  0999 V2000
   -0.0173    1.4248    0.0099 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4195    1.9533   -0.0010 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1706    1.3929    1.2107 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1137   -0.1373    1.1698 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6501   -0.5850    1.1355 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5881   -2.0455    1.0383 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0022   -2.7312    1.9637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0646   -4.2005    1.8659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7012   -4.9444    2.8633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7574   -6.3183    2.7683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1851   -6.9686    1.6881 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4497   -6.2451    0.6920 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5088   -4.8578    0.7704 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1299   -4.1450   -0.2045 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0104   -6.8909   -0.3655 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9071   -8.3160   -0.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1500    1.5286   -1.1610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9422    1.8972   -2.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4866    2.5357   -3.0990 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3998    1.5146   -2.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0829    1.5302   -1.2213 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9960    2.3525   -2.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6595    1.9799   -3.5795 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3858    3.3914   -2.1876 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5549    1.8288    1.1682 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1804    1.9869    2.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6182    2.4371    2.3800 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5907    1.7683    3.3769 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7591   -0.6786    2.3525 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3485   -1.8783    2.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3258   -2.4570    1.1695 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0384   -2.5035    3.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7569    1.9319   -1.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  2  0  0  0  0
 16 17  1  0  0  0  0
  1  6  1  0  0  0  0
 34 18  1  0  0  0  0
  8  9  1  0  0  0  0
 18 19  1  0  0  0  0
  2  3  1  0  0  0  0
 19 20  2  0  0  0  0
  9 10  2  0  0  0  0
 19 21  1  0  0  0  0
  3  4  1  0  0  0  0
  2 22  1  0  0  0  0
 10 11  1  0  0  0  0
 22 23  1  0  0  0  0
  4  5  1  0  0  0  0
 23 24  1  0  0  0  0
 11 12  2  0  0  0  0
 23 25  2  0  0  0  0
  5  6  1  0  0  0  0
  3 26  1  0  0  0  0
 12 13  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 13 14  2  0  0  0  0
 27 29  2  0  0  0  0
 14  9  1  0  0  0  0
  4 30  1  0  0  0  0
  5  7  1  0  0  0  0
 30 31  1  0  0  0  0
 14 15  1  0  0  0  0
 31 32  2  0  0  0  0
  1  2  1  0  0  0  0
 31 33  1  0  0  0  0
 13 16  1  0  0  0  0
  1 34  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2005-M436-s001-mod

>  <DOI>
10.3390/M436

$$$$

File : molbank-2005-M435-s001.mol

 32 33  0  0  0  0  0  0  0  0999 V2000
    2.1661    0.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1650   -0.0418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8779   -0.4536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5925   -0.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5897    0.7871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8761    1.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1644   -0.6338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4673   -0.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857   -0.7377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7930   -0.0187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1156   -0.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2429    0.0894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7972    0.8042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1837   -0.5216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0600   -1.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7462   -0.0478    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9037    0.5548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3218    1.1408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3832    1.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3873    2.2130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7697   -1.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2060    1.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5925   -1.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7738   -1.9263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0642   -1.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6465   -2.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6502   -2.5247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4569   -0.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1099    1.9387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6959    2.5247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6008    2.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4486    1.1990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  6  1  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 12  7  1  0  0  0
 10 13  1  0  0  0
  9 14  1  0  0  0
  8 15  1  0  0  0
  7 16  1  0  0  0
 11 17  1  0  0  0
 17 18  1  0  0  0
 13 19  1  0  0  0
 19 20  2  0  0  0
 14 21  1  0  0  0
 19 22  1  0  0  0
 21 23  1  0  0  0
 21 24  2  0  0  0
 15 25  1  0  0  0
 25 26  1  0  0  0
 25 27  2  0  0  0
 16 28  2  0  0  0
 28  2  1  0  0  0
 18 29  1  0  0  0
 29 30  2  0  0  0
 29 31  1  0  0  0
  1 32  1  0  0  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  1  32
M  SBL   1  1  33
M  SMT   1 O
M  SBV   1 33   -9.2058   12.8646
M  END
>  <MOL_ID>
molbank-2005-M435-s001

>  <DOI>
10.3390/M435

$$$$

File : molbank-2005-M435-s001-mod.mol

 32 33  0  0  0  0  0  0  0  0999 V2000
   -0.0169    1.3974    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2259   -0.6779   -0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4040    0.0373   -0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3807    1.4223   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1778    2.1008    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6493   -0.8884    0.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4459   -0.5391    1.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7985    0.9513    1.2681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5759    1.2592   -0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7356    0.8405   -1.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4167   -0.5488   -1.1232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8262    0.5209   -0.0142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6178    1.2762    2.4221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6658   -1.3258    1.3297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3932   -0.1345    0.0251 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5297    1.0893   -2.5084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6912    0.8040   -3.6591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8627    1.0767   -0.6612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7296    2.1447   -1.2103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9756    1.6565    3.5377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1923    0.3686   -0.7027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7598    2.0093    4.7754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7689    1.7159    3.5497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6048   -2.5167    1.9459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8314   -3.3888    2.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5665   -2.8894    2.4386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2616   -0.7625    0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2419    0.9737   -4.8714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3866    1.3482   -4.9680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4323    0.6972   -6.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1996    2.0630    0.0190 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  6  1  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 12  7  1  0  0  0
 10 13  1  0  0  0
  9 14  1  0  0  0
  8 15  1  0  0  0
  7 16  1  0  0  0
 11 17  1  0  0  0
 17 18  1  0  0  0
 13 19  1  0  0  0
 19 20  2  0  0  0
 14 21  1  0  0  0
 19 22  1  0  0  0
 21 23  1  0  0  0
 21 24  2  0  0  0
 15 25  1  0  0  0
 25 26  1  0  0  0
 25 27  2  0  0  0
 16 28  2  0  0  0
 28  2  1  0  0  0
 18 29  1  0  0  0
 29 30  2  0  0  0
 29 31  1  0  0  0
  1 32  1  0  0  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  1  32
M  SBL   1  1  33
M  SMT   1 O
M  SBV   1 33   -9.2058   12.8646
M  END
>  <MOL_ID>
molbank-2005-M435-s001-mod

>  <DOI>
10.3390/M435

$$$$

File : molbank-2005-M434-s002.mol

 15 15  0  0  0  0  0  0  0  0999 V2000
    4.8956   -5.1319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5078   -4.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5050   -4.0630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8938   -3.7122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2807   -4.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2780   -4.0693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6038   -3.8530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1897   -4.4274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6082   -4.9986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3919   -5.6731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3824   -3.1801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1223   -5.1292    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7347   -4.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8543   -2.6520    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6890   -3.0355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  4  6  1  0  0  0  0
  9 10  1  0  0  0  0
  5  6  2  0  0  0  0
  7 11  1  0  0  0  0
  1  2  2  0  0  0  0
  2 12  1  0  0  0  0
  5  1  1  0  0  0  0
 12 13  1  0  0  0  0
  2  3  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2005-M434-s002

>  <DOI>
10.3390/M434

$$$$

File : molbank-2005-M434-s002-mod.mol

 15 15  0  0  0  0  0  0  0  0999 V2000
    1.9090    1.4388    1.2369 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8588    0.1246    1.4061 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0386   -0.6250    0.6783 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2666   -0.1094   -0.2126 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1223    2.0099    0.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2674    1.1922   -0.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4881    3.3821    0.1470 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2857    4.0995    0.0993 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1517    3.4672    0.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1344    4.2240   -0.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6629    4.0394    0.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8939   -0.6372    2.6116 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067   -2.3671    2.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1323    3.1627    0.2704 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6810    5.3869    0.2316 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  4  6  1  0  0  0  0
  9 10  1  0  0  0  0
  5  6  2  0  0  0  0
  7 11  1  0  0  0  0
  1  2  2  0  0  0  0
  2 12  1  0  0  0  0
  5  1  1  0  0  0  0
 12 13  1  0  0  0  0
  2  3  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2005-M434-s002-mod

>  <DOI>
10.3390/M434

$$$$

File : molbank-2005-M434-s001.mol

 15 15  0  0  0  0  0  0  0  0999 V2000
    4.8956   -5.1319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5078   -4.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5050   -4.0630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8938   -3.7122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2807   -4.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2780   -4.0693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6038   -3.8530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1897   -4.4274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6082   -4.9986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3919   -5.6731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3824   -3.1801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1223   -5.1292    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7347   -4.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8543   -2.6520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6890   -3.0355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  4  6  1  0  0  0  0
  9 10  1  0  0  0  0
  5  6  2  0  0  0  0
  7 11  1  0  0  0  0
  1  2  2  0  0  0  0
  2 12  1  0  0  0  0
  5  1  1  0  0  0  0
 12 13  1  0  0  0  0
  2  3  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2005-M434-s001

>  <DOI>
10.3390/M434

$$$$

File : molbank-2005-M434-s001-mod.mol

 15 15  0  0  0  0  0  0  0  0999 V2000
    1.9088    1.4390    1.2368 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8588    0.1247    1.4062 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0387   -0.6249    0.6783 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2667   -0.1094   -0.2126 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1221    2.0099    0.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2674    1.1923   -0.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4875    3.3824    0.1469 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2850    4.0998    0.0993 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1514    3.4675    0.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1348    4.2242   -0.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6622    4.0398    0.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8939   -0.6369    2.6116 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4070   -2.3668    2.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7057    3.4173    0.2534 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6802    5.3873    0.2315 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  4  6  1  0  0  0  0
  9 10  1  0  0  0  0
  5  6  2  0  0  0  0
  7 11  1  0  0  0  0
  1  2  2  0  0  0  0
  2 12  1  0  0  0  0
  5  1  1  0  0  0  0
 12 13  1  0  0  0  0
  2  3  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2005-M434-s001-mod

>  <DOI>
10.3390/M434

$$$$

File : molbank-2005-M433-s001.mol

 25 27  0  0  0  0  0  0  0  0999 V2000
    0.5271   -1.3090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2442   -0.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2413   -0.0641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5253    0.3453    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4561   -0.4780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9739   -1.1474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1883   -0.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1847   -0.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3950   -1.8568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2200    0.9721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6631    1.5833    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9144    2.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7221    2.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2780    1.9285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0238    1.1452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9563   -1.3063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9563   -2.1331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6711   -2.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3865   -2.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3825   -1.3008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6671   -0.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5791    0.5337    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.3865    0.7066    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.3251   -0.2519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9683    0.1874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  8  1  0  0  0
  7  8  2  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 15 10  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 21 16  1  0  0  0
  2 16  1  0  0  0
 22 23  1  0  0  0
 22 24  2  0  0  0
 15 22  1  0  0  0
  5 25  1  0  0  0
 10 25  1  0  0  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  1  25
M  SBL   1  2  26  27
M  SMT   1 N
M  SBV   1 26   -7.2290    9.4214
M  SBV   1 27   -7.4651    7.9712
M  END
>  <MOL_ID>
molbank-2005-M433-s001

>  <DOI>
10.3390/M433

$$$$

File : molbank-2005-M433-s001-mod.mol

 25 27  0  0  0  0  0  0  0  0999 V2000
   -0.6738    0.4013    1.1205 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3474    1.2344    1.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3203    1.2897    0.3675 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3099    0.5431   -0.6804 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6050   -2.5941   -0.3138 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8393   -1.3258   -0.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7193   -0.3890    0.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3219   -0.3082   -0.8900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2564   -0.8134   -0.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0418   -4.3551   -0.6581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2570   -5.5051   -0.7994 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5698   -7.2649   -1.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7850   -7.2951   -1.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5546   -6.1468   -1.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2411   -4.8618   -0.8558 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4038    2.1157    2.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4716    2.9954    2.6318 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5160    3.8172    3.7396 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5034    3.7691    4.6808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5585    2.8977    4.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6136    2.0715    3.4139 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3650   -3.9049   -0.7467 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.5901   -4.2922   -1.0363 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1401   -2.6662   -0.3600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2853   -3.0592   -0.3842 N   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  8  1  0  0  0
  7  8  2  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 15 10  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 21 16  1  0  0  0
  2 16  1  0  0  0
 22 23  1  0  0  0
 22 24  2  0  0  0
 15 22  1  0  0  0
  5 25  1  0  0  0
 10 25  1  0  0  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  1  25
M  SBL   1  2  26  27
M  SMT   1 N
M  SBV   1 26   -7.2290    9.4214
M  SBV   1 27   -7.4651    7.9712
M  END
>  <MOL_ID>
molbank-2005-M433-s001-mod

>  <DOI>
10.3390/M433

$$$$

File : molbank-2004-M367-s001.mol

 36 39  0  0  0  0  0  0  0  0999 V2000
   -2.8558    0.4036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8570   -0.4238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1422   -0.8366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4257   -0.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286    0.4072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1440    0.8164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7157    0.8224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0004    0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7133    0.8278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4277    0.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1401    0.8291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1375    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4164    2.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7069    1.6477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8559    0.4189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1424   -1.6616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8567   -2.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8572   -2.8954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1423   -3.3089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4254   -2.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4284   -2.0693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8539   -0.4059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5689   -0.8159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2830   -0.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2776    0.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5620    0.8346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5686    0.8193    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.5688    1.6443    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.2830    0.4067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4079    2.8912    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.1193    3.3089    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.6904    3.2985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8498    2.0711    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5718   -0.8357    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5664    1.6622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  6  1  1  0  0  0
  5  7  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 14  9  1  0  0  0
 11 15  1  0  0  0
  3 16  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 21 16  1  0  0  0
 15 22  2  0  0  0
 22 23  1  0  0  0
 23 24  2  0  0  0
 24 25  1  0  0  0
 25 26  2  0  0  0
 26 15  1  0  0  0
 27 28  1  0  0  0
 27 29  2  0  0  0
  1 27  1  0  0  0
 30 31  1  0  0  0
 30 32  2  0  0  0
 13 30  1  0  0  0
 12 33  1  0  0  0
  2 34  1  0  0  0
 33 35  1  0  0  0
 34 36  1  0  0  0
M  END
>  <MOL_ID>
molbank-2004-M367-s001

>  <DOI>
10.3390/M367

$$$$

File : molbank-2004-M367-s001-mod.mol

 36 39  0  0  0  0  0  0  0  0999 V2000
    0.2308    0.3948    0.3666 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5205   -0.8828    0.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8268   -1.2725    0.8699 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9096   -0.3007    0.6550 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4535    1.0021    1.1710 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2807    1.4689    0.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5360    1.9941    1.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9685    3.3823    1.4295 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0510    4.3743    1.3849 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5132    5.7453    1.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6518    6.6706    1.5383 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7654    6.4417    0.7317 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9045    5.2899    0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8820    4.1929    0.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6180    7.7522    2.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1006   -2.5544    1.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8357   -3.4472    0.5848 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1049   -4.7130    1.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6436   -5.0922    2.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9111   -4.2061    3.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6432   -2.9368    2.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7126    8.7867    2.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6814    9.8540    3.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5502    9.8936    4.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4531    8.8657    4.3753 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4857    7.7927    3.5065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1686    0.7728    0.0606 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.0329   -0.0836    0.0068 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.4547    1.9401   -0.1372 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1038    5.0791   -0.7564 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.9438    5.9560   -0.8508 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.2498    4.0288   -1.3557 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9969    7.6909    0.5659 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7553   -2.0950    0.4922 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.1208    9.0134   -0.3138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2892   -3.0748   -0.9616 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  6  1  1  0  0  0
  5  7  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 14  9  1  0  0  0
 11 15  1  0  0  0
  3 16  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 21 16  1  0  0  0
 15 22  2  0  0  0
 22 23  1  0  0  0
 23 24  2  0  0  0
 24 25  1  0  0  0
 25 26  2  0  0  0
 26 15  1  0  0  0
 27 28  1  0  0  0
 27 29  2  0  0  0
  1 27  1  0  0  0
 30 31  1  0  0  0
 30 32  2  0  0  0
 13 30  1  0  0  0
 12 33  1  0  0  0
  2 34  1  0  0  0
 33 35  1  0  0  0
 34 36  1  0  0  0
M  END
>  <MOL_ID>
molbank-2004-M367-s001-mod

>  <DOI>
10.3390/M367

$$$$

File : molbank-2004-M366-s001.mol

 44 48  0  0  0  0  0  0  0  0999 V2000
   -2.2823   -0.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2823   -0.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5678   -1.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8533   -0.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8533   -0.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5678    0.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1389   -1.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5756   -0.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5756   -0.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1389    0.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2901    0.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2901    1.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5756    1.6487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1389    1.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0747    0.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5596    0.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0747    1.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2901   -1.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3296    2.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7776    2.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1366    2.4473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6886    1.8342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4956    2.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0477    1.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7506    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7927    0.6080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8546    1.5641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9967   -1.2388    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5678   -2.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8533    0.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3763   -0.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8533    1.6487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3763    2.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8533   -1.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9967   -0.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7112   -0.8263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7832   -2.0357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7112   -1.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4257   -1.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1402   -1.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1402   -2.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4257   -2.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7112   -2.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8546   -2.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  6  1  1  0  0  0
  4  7  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
 10  5  1  0  0  0
  9 11  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 14 10  1  0  0  0
 11 15  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 17 12  1  0  0  0
  8 18  2  0  0  0
 17 19  1  0  0  0
 19 20  1  0  0  0
 19 21  1  0  0  0
 21 22  1  0  0  0
 22 23  1  0  0  0
 23 24  1  0  0  0
 23 25  2  0  0  0
 24 26  1  0  0  0
 24 27  1  0  0  0
  2 28  1  1  0  0
  3 29  1  1  0  0
  5 30  1  1  0  0
 11 31  1  1  0  0
 14 32  2  0  0  0
 12 33  1  6  0  0
  3 34  1  6  0  0
  2 35  1  6  0  0
 28 36  2  0  0  0
 28 37  2  0  0  0
 28 38  1  0  0  0
 38 39  2  0  0  0
 39 40  1  0  0  0
 40 41  2  0  0  0
 41 42  1  0  0  0
 42 43  2  0  0  0
 43 38  1  0  0  0
 41 44  1  0  0  0
M  END
>  <MOL_ID>
molbank-2004-M366-s001

>  <DOI>
10.3390/M366

$$$$

File : molbank-2004-M366-s001-mod.mol

 44 48  0  0  0  0  0  0  0  0999 V2000
    0.1874    1.1391    0.4327 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1886   -0.3812    0.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0626   -1.0240    1.4086 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4282   -0.3747    1.4806 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4434    1.1442    1.5159 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6046    1.7049    0.3697 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2766   -0.9147    2.6366 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6863   -0.4773    2.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9036    0.9169    1.8533 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597    1.6769    1.4631 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3001    1.4667    1.8882 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4579    2.6216    0.9045 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4457    3.6942    1.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1077    3.0486    0.9805 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4806    0.5727    1.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6133    1.6112    1.3531 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9426    2.9488    1.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6060   -1.2595    2.3673 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4734    3.4941   -0.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7689    4.8119   -0.6278 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9800    3.7355   -0.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5318    4.1611   -1.5486 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0158    4.3989   -1.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5318    5.7362   -0.9722 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8572    3.4431   -1.7451 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0531    6.8289   -1.9303 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0047    6.0248    0.4348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5171   -0.9819    0.5350 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3257   -1.0317    2.7453 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8594    1.6759    2.8266 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5806    1.9502    3.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2863    3.6688    0.3433 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1751    2.1565   -0.5340 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2571   -2.5025    0.9870 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6876   -0.8102   -1.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5942   -2.3725    0.2526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0954   -0.4408    1.7149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4147   -0.2217   -0.7769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5243   -0.8582   -1.9991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2284   -0.2618   -3.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8234    0.9709   -2.8352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7146    1.6070   -1.6127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0141    1.0086   -0.5822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5902    1.6216   -3.9576 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  6  1  1  0  0  0
  4  7  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
 10  5  1  0  0  0
  9 11  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 14 10  1  0  0  0
 11 15  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 17 12  1  0  0  0
  8 18  2  0  0  0
 17 19  1  0  0  0
 19 20  1  0  0  0
 19 21  1  0  0  0
 21 22  1  0  0  0
 22 23  1  0  0  0
 23 24  1  0  0  0
 23 25  2  0  0  0
 24 26  1  0  0  0
 24 27  1  0  0  0
  2 28  1  0  0  0
  3 29  1  0  0  0
  5 30  1  0  0  0
 11 31  1  0  0  0
 14 32  2  0  0  0
 12 33  1  0  0  0
  3 34  1  0  0  0
  2 35  1  0  0  0
 28 36  2  0  0  0
 28 37  2  0  0  0
 28 38  1  0  0  0
 38 39  2  0  0  0
 39 40  1  0  0  0
 40 41  2  0  0  0
 41 42  1  0  0  0
 42 43  2  0  0  0
 43 38  1  0  0  0
 41 44  1  0  0  0
M  END
>  <MOL_ID>
molbank-2004-M366-s001-mod

>  <DOI>
10.3390/M366

$$$$

File : molbank-2004-M364-s001.mol

 18 19  0  0  0  0  0  0  0  0999 V2000
   -2.8875   -0.3572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625    1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875    1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3000    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.0717    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.3572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -0.3549    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.3000   -1.0694    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.3000    0.3595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  6  1  1  0  0  0
  2  7  1  0  0  0
  3  8  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 15 10  1  0  0  0
 16 17  1  0  0  0
 16 18  2  0  0  0
 13 16  1  0  0  0
M  END
>  <MOL_ID>
molbank-2004-M364-s001

>  <DOI>
10.3390/M364

$$$$

File : molbank-2004-M364-s001-mod.mol

 18 19  0  0  0  0  0  0  0  0999 V2000
   -0.0158    1.3134    0.0093 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2164   -0.6977   -0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4110    0.0321   -0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3357    1.4141   -0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0953    2.0253    0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4933   -0.8858    0.0121 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2364   -2.0660   -0.0204 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1171   -2.7081    0.6929 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1387   -4.1806    0.6853 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0823   -4.8733    1.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0959   -6.2522    1.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1790   -6.9502    0.6713 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2421   -6.2715   -0.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2120   -4.8928   -0.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2007   -8.4303    0.6637 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.0241   -9.0307    1.3307 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.3951   -9.0477   -0.0096 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  6  1  1  0  0  0
  2  7  1  0  0  0
  3  8  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 15 10  1  0  0  0
 16 17  1  0  0  0
 16 18  2  0  0  0
 13 16  1  0  0  0
M  END
>  <MOL_ID>
molbank-2004-M364-s001-mod

>  <DOI>
10.3390/M364

$$$$

File : molbank-2004-M363-s001.mol

 20 21  0  0  0  0  0  0  0  0999 V2000
   -1.4289   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  6  1  1  0  0  0
  4  7  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
 10  5  1  0  0  0
  3 11  1  0  0  0
 11 12  1  0  0  0
  1 13  1  0  0  0
 13 14  2  0  0  0
  8 15  2  0  0  0
 10 16  1  0  0  0
 16 17  1  0  0  0
 16 18  2  0  0  0
 17 19  1  0  0  0
 19 20  1  0  0  0
M  END
>  <MOL_ID>
molbank-2004-M363-s001

>  <DOI>
10.3390/M363

$$$$

File : molbank-2004-M363-s001-mod.mol

 20 21  0  0  0  0  0  0  0  0999 V2000
   -0.0170    1.3991    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2008   -0.6851   -0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4053    0.0197   -0.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3922    1.4262   -0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1806    2.1136    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5873   -0.6403   -0.0173 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6317   -0.0001   -0.5876 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8033    1.4355   -0.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6739    2.1576   -0.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2095   -2.0449   -0.0156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0596   -2.7017   -0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3004    2.1164    0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3421    1.4954    0.0213 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4115   -0.5971   -1.3059 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7381    3.6110    0.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6112    4.2921    0.5404 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8066    4.1869    0.2382 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7494    5.7120    0.8105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3732    6.3109    1.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  6  1  1  0  0  0
  4  7  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
 10  5  1  0  0  0
  3 11  1  0  0  0
 11 12  1  0  0  0
  1 13  1  0  0  0
 13 14  2  0  0  0
  8 15  2  0  0  0
 10 16  1  0  0  0
 16 17  1  0  0  0
 16 18  2  0  0  0
 17 19  1  0  0  0
 19 20  1  0  0  0
M  END
>  <MOL_ID>
molbank-2004-M363-s001-mod

>  <DOI>
10.3390/M363

$$$$

File : molbank-2004-M362-s001.mol

 19 20  0  0  0  0  0  0  0  0999 V2000
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  6  1  1  0  0  0
  4  7  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
 10  5  1  0  0  0
  3 11  1  0  0  0
 11 12  1  0  0  0
  1 13  1  0  0  0
 13 14  2  0  0  0
  8 15  2  0  0  0
 10 16  1  0  0  0
 16 17  1  0  0  0
 16 18  2  0  0  0
 17 19  1  0  0  0
M  END
>  <MOL_ID>
molbank-2004-M362-s001

>  <DOI>
10.3390/M362

$$$$

File : molbank-2004-M362-s001-mod.mol

 19 20  0  0  0  0  0  0  0  0999 V2000
   -0.0170    1.3991    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2008   -0.6851   -0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4053    0.0197   -0.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3922    1.4262   -0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1806    2.1136    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5873   -0.6403   -0.0173 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6317   -0.0001   -0.5876 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8033    1.4355   -0.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6739    2.1576   -0.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2095   -2.0449   -0.0156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0596   -2.7017   -0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3004    2.1164    0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3421    1.4954    0.0213 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4115   -0.5971   -1.3059 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7381    3.6110    0.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6112    4.2921    0.5404 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8066    4.1869    0.2382 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7494    5.7120    0.8105 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  6  1  1  0  0  0
  4  7  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
 10  5  1  0  0  0
  3 11  1  0  0  0
 11 12  1  0  0  0
  1 13  1  0  0  0
 13 14  2  0  0  0
  8 15  2  0  0  0
 10 16  1  0  0  0
 16 17  1  0  0  0
 16 18  2  0  0  0
 17 19  1  0  0  0
M  END
>  <MOL_ID>
molbank-2004-M362-s001-mod

>  <DOI>
10.3390/M362

$$$$

File : molbank-2004-M361-s001.mol

 24 25  0  0  0  0  0  0  0  0999 V2000
   -2.3645    0.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645   -0.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -0.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -0.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    0.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.7293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211    0.7293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039    0.7293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    0.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    0.0148    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.7293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    1.4438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039   -0.6997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -0.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.7293    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    2.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    2.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039    2.1582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.7457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645   -2.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0789   -0.9207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0789   -1.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  6  1  1  0  0  0
  5  7  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 13  8  1  0  0  0
  9 14  2  0  0  0
 10 15  1  0  0  0
 15 16  1  0  0  0
 11 17  2  0  0  0
 12 18  1  0  0  0
 18 19  1  0  0  0
 13 20  2  0  0  0
  3 21  1  0  0  0
 21 22  1  0  0  0
  2 23  1  0  0  0
 23 24  1  0  0  0
M  END
>  <MOL_ID>
molbank-2004-M361-s001

>  <DOI>
10.3390/M361

$$$$

File : molbank-2004-M361-s001-mod.mol

 24 25  0  0  0  0  0  0  0  0999 V2000
    0.4597    1.1958    1.6921 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992    0.0632    0.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9011   -0.3871   -0.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0557    0.2919   -0.4058 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4217    1.4361    0.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6099    1.8811    1.3741 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6454    2.1614   -0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6273    3.5394   -0.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8746    4.3205   -0.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7788    5.6630   -0.3280 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5913    6.2840   -0.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4203    5.6408   -0.2040 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3596    4.2963   -0.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9585    3.7686   -0.2537 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0016    6.4609   -0.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3530    6.6363   -1.9268 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5689    7.9917   -0.4297 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1769    6.4155   -0.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6692    6.5838   -1.6274 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2904    3.7241   -0.0156 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5434   -1.4963   -0.7793 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4101   -1.9004   -1.8411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0364   -0.6080    1.2914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8103   -0.0938    2.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  6  1  1  0  0  0
  5  7  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 13  8  1  0  0  0
  9 14  2  0  0  0
 10 15  1  0  0  0
 15 16  1  0  0  0
 11 17  2  0  0  0
 12 18  1  0  0  0
 18 19  1  0  0  0
 13 20  2  0  0  0
  3 21  1  0  0  0
 21 22  1  0  0  0
  2 23  1  0  0  0
 23 24  1  0  0  0
M  END
>  <MOL_ID>
molbank-2004-M361-s001-mod

>  <DOI>
10.3390/M361

$$$$

File : molbank-2004-M360-s001.mol

 24 25  0  0  0  0  0  0  0  0999 V2000
   -2.3645    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -0.1914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039   -0.9059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.5230    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0789   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0789   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  6  1  1  0  0  0
  4  7  1  0  0  0
  5  8  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 14  9  1  0  0  0
  7 15  1  0  0  0
 10 16  2  0  0  0
 11 17  1  0  0  0
 17 18  1  0  0  0
 12 19  2  0  0  0
 13 20  1  0  0  0
 20 21  1  0  0  0
 14 22  2  0  0  0
  2 23  1  0  0  0
 23 24  1  0  0  0
M  END
>  <MOL_ID>
molbank-2004-M360-s001

>  <DOI>
10.3390/M360

$$$$

File : molbank-2004-M360-s001-mod.mol

 24 25  0  0  0  0  0  0  0  0999 V2000
    0.4789    1.1494    1.6860 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0868    0.0590    0.9121 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8533   -0.3439   -0.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0132    0.3390   -0.4910 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4081    1.4425    0.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6195    1.8342    1.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7659   -0.0503   -1.5494 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5934    2.1508   -0.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5695    3.5312   -0.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8126    4.3167   -0.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7119    5.6588   -0.3282 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218    6.2752   -0.3105 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3537    5.6266   -0.2041 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2993    4.2819   -0.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3020   -1.1770   -2.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8988    3.7690   -0.2541 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    6.4614   -0.4483 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2823    6.6383   -1.9270 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4922    7.9828   -0.4297 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1068    6.3955   -0.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5981    6.5616   -1.6272 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2327    3.7047   -0.0163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0503   -0.6130    1.2211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7925   -0.1475    2.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  6  1  1  0  0  0
  4  7  1  0  0  0
  5  8  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 14  9  1  0  0  0
  7 15  1  0  0  0
 10 16  2  0  0  0
 11 17  1  0  0  0
 17 18  1  0  0  0
 12 19  2  0  0  0
 13 20  1  0  0  0
 20 21  1  0  0  0
 14 22  2  0  0  0
  2 23  1  0  0  0
 23 24  1  0  0  0
M  END
>  <MOL_ID>
molbank-2004-M360-s001-mod

>  <DOI>
10.3390/M360

$$$$

File : molbank-2004-M359-s001.mol

 22 23  0  0  0  0  0  0  0  0999 V2000
   -2.7217    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7217   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0072   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2928   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2928    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0072    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5783   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5783    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2467    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6592   -0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4842   -0.1914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8967    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4842    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5783   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2467   -0.9059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8967   -0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7217   -0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7217    0.5230    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8967    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7217    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2467    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  6  1  1  0  0  0
  4  7  1  0  0  0
  5  8  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 14  9  1  0  0  0
  7 15  1  0  0  0
 10 16  2  0  0  0
 11 17  1  0  0  0
 17 18  1  0  0  0
 12 19  2  0  0  0
 13 20  1  0  0  0
 20 21  1  0  0  0
 14 22  2  0  0  0
M  END
>  <MOL_ID>
molbank-2004-M359-s001

>  <DOI>
10.3390/M359

$$$$

File : molbank-2004-M359-s001-mod.mol

 22 23  0  0  0  0  0  0  0  0999 V2000
    0.4697    1.1472    1.6835 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0851    0.0601    0.9134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8539   -0.3461   -0.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0202    0.3322   -0.4767 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4161    1.4368    0.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6239    1.8360    1.3876 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7758   -0.0659   -1.5297 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6443    2.1620   -0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6276    3.5401   -0.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8756    4.3199   -0.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    5.6626   -0.3275 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5943    6.2848   -0.3094 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228    5.6427   -0.2026 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3606    4.2982   -0.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3106   -1.1949   -2.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9590    3.7669   -0.2542 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0048    6.4592   -0.4476 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3561    6.6348   -1.9263 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5736    7.9925   -0.4287 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1802    6.4186   -0.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6720    6.5875   -1.6252 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2909    3.7271   -0.0152 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  6  1  1  0  0  0
  4  7  1  0  0  0
  5  8  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 14  9  1  0  0  0
  7 15  1  0  0  0
 10 16  2  0  0  0
 11 17  1  0  0  0
 17 18  1  0  0  0
 12 19  2  0  0  0
 13 20  1  0  0  0
 20 21  1  0  0  0
 14 22  2  0  0  0
M  END
>  <MOL_ID>
molbank-2004-M359-s001-mod

>  <DOI>
10.3390/M359

$$$$

File : molbank-2004-M358-s001.mol

 35 40  0  0  0  0  0  0  0  0999 V2000
   -5.9846   -0.6942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5721   -1.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7471   -1.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3346   -0.6942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7471    0.0203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5721    0.0203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1951   -2.0218    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4414   -1.6862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5277   -0.8657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8132   -0.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8132    0.3718    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0987    0.7843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3843    0.3718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6698    0.7843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6698    1.6093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3843    2.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0987    1.6093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0447    2.0218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7591    1.6093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7591    0.7843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4736    0.3718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1881    0.7843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1881    1.6093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4736    2.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9026    0.3718    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9026   -0.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6170   -0.8657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7033   -1.6862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5102   -1.8577    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9227   -1.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3707   -0.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7297   -0.9717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9846   -0.1871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4326    0.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6256    0.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  6  1  1  0  0  0
  3  7  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  9  4  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 17 12  1  0  0  0
 15 18  1  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 22 23  1  0  0  0
 23 24  2  0  0  0
 24 19  1  0  0  0
 22 25  1  0  0  0
 25 26  2  0  0  0
 26 27  1  0  0  0
 27 28  2  0  0  0
 28 29  1  0  0  0
 29 30  1  0  0  0
 30 31  2  0  0  0
 31 27  1  0  0  0
 30 32  1  0  0  0
 32 33  2  0  0  0
 33 34  1  0  0  0
 34 35  2  0  0  0
 35 31  1  0  0  0
M  END
>  <MOL_ID>
molbank-2004-M358-s001

>  <DOI>
10.3390/M358

$$$$

File : molbank-2004-M358-s001-mod.mol

 35 40  0  0  0  0  0  0  0  0999 V2000
    0.3046   -0.1735    1.8619 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0263    1.1484    1.5918 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0545    2.0155    1.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3690    1.5289    1.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6359    0.1899    1.4317 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6044   -0.6529    1.7829 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0888    3.3569    0.9154 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3601    3.7444    0.6367 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2038    2.6792    0.7626 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6540    2.6785    0.5488 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3370    1.5766    0.7076 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6912    1.5760    0.5080 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5335    0.9374    1.4211 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8967    0.9393    1.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4329    1.5749    0.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.2110   -0.8066 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2343    2.2091   -0.6125 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7773    1.5747   -0.0941 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5557    0.9300    0.8141 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8577   -0.4140    0.6373 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6470   -1.0718    1.5562 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1434   -0.3847    2.6665 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8371    0.9671    2.8404 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0517    1.6185    1.9136 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9271   -1.0341    3.5816 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0168   -0.4682    4.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8562   -1.1637    5.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0154   -0.7045    5.5616 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5067   -1.6291    6.4264 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6815   -2.7337    6.4690 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6110   -2.4949    5.5925 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7300   -3.9310    7.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7363   -4.8700    7.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6824   -4.6350    6.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6122   -3.4523    5.4325 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  6  1  1  0  0  0
  3  7  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  9  4  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 17 12  1  0  0  0
 15 18  1  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 22 23  1  0  0  0
 23 24  2  0  0  0
 24 19  1  0  0  0
 22 25  1  0  0  0
 25 26  2  0  0  0
 26 27  1  0  0  0
 27 28  2  0  0  0
 28 29  1  0  0  0
 29 30  1  0  0  0
 30 31  2  0  0  0
 31 27  1  0  0  0
 30 32  1  0  0  0
 32 33  2  0  0  0
 33 34  1  0  0  0
 34 35  2  0  0  0
 35 31  1  0  0  0
M  END
>  <MOL_ID>
molbank-2004-M358-s001-mod

>  <DOI>
10.3390/M358

$$$$

File : molbank-2004-M357-s001.mol

120141  0  0  0  0  0  0  0  0999 V2000
   -6.8066    0.7071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8094    1.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0937    1.9547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3808    1.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3865    0.7129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6708    1.9547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5615    0.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1476    1.4286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6287    0.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5223    1.9461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1116    1.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1476   -0.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5673   -0.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3952   -0.7158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0455   -0.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6373   -0.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8152   -0.7158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8181   -1.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3980   -1.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1023   -1.9547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4016   -2.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0570   -1.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1562   -1.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6836   -1.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8705    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0942    2.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0994   -2.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3226   -0.0061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2791    0.7169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1041    0.7169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5205    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1041   -0.7166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2791   -0.7166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3796    3.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3796    4.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0942    4.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8088    4.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8088    3.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8146   -3.1909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8146   -4.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0994   -4.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3842   -4.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3842   -3.1909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9143   -0.7229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0893   -0.7229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6726   -0.0061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0893    0.7108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9143    0.7108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8476   -0.0061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2643    0.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8476    1.1606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4351    1.8751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8476    2.5896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6726    2.5896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0851    1.8751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6726    1.1606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4351    3.3041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8476    4.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6726    4.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0851    3.3041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3899    1.8751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8024    1.1606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6274    1.1606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0399    1.8751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6274    2.5896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8024    2.5896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0399    3.3041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6274    4.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8024    4.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3899    3.3041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2190    0.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8024   -0.0061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6274   -0.0061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0399   -0.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8649   -0.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2774   -0.0061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8649    0.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0399    0.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3865    0.7071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3837    1.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0994    1.9547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8123    1.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8066    0.7129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5223    1.9547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6316    0.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0455    1.4286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5644    0.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6708    1.9461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0815    1.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0455   -0.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6258   -0.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7979   -0.7158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1476   -0.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5558   -0.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3779   -0.7158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3750   -1.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7951   -1.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0908   -1.9547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7915   -2.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1361   -1.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0369   -1.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5095   -1.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0989    2.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8705   -0.0061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0937   -2.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8135    3.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8135    4.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0989    4.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3843    4.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3843    3.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2788   -0.7229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1038   -0.7229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5205   -0.0061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1038    0.7108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2788    0.7108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3785   -3.1909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3785   -4.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0937   -4.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8089   -4.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8089   -3.1909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
  5  7  1  0  0  0
  7  8  1  0  0  0
  6  8  2  0  0  0
  1  9  1  0  0  0
  2 10  1  0  0  0
 10 11  2  0  0  0
 11  9  1  0  0  0
  7 12  2  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
  9 15  2  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 14 19  1  0  0  0
 18 20  1  0  0  0
 20 19  2  0  0  0
 18 21  2  0  0  0
 16 22  2  0  0  0
 13 23  1  0  0  0
 19 24  1  0  0  0
 23 24  2  0  0  0
 22 21  1  0  0  0
 15 25  1  0  0  0
  3 26  1  0  0  0
 20 27  1  0  0  0
 12 28  1  0  0  0
 25 29  2  0  0  0
 29 30  1  0  0  0
 30 31  2  0  0  0
 31 32  1  0  0  0
 32 33  2  0  0  0
 33 25  1  0  0  0
 26 34  2  0  0  0
 34 35  1  0  0  0
 35 36  2  0  0  0
 36 37  1  0  0  0
 37 38  2  0  0  0
 38 26  1  0  0  0
 27 39  2  0  0  0
 39 40  1  0  0  0
 40 41  2  0  0  0
 41 42  1  0  0  0
 42 43  2  0  0  0
 43 27  1  0  0  0
 28 44  2  0  0  0
 44 45  1  0  0  0
 45 46  2  0  0  0
 46 47  1  0  0  0
 47 48  2  0  0  0
 48 28  1  0  0  0
 46 49  1  0  0  0
 49 50  1  0  0  0
 50 51  1  1  0  0
 51 52  2  0  0  0
 52 53  1  0  0  0
 53 54  2  0  0  0
 54 55  1  0  0  0
 55 56  2  0  0  0
 56 51  1  0  0  0
 53 57  1  0  0  0
 57 58  2  0  0  0
 58 59  1  0  0  0
 59 60  2  0  0  0
 60 54  1  0  0  0
 52 61  1  0  0  0
 61 62  2  0  0  0
 62 63  1  0  0  0
 63 64  2  0  0  0
 64 65  1  0  0  0
 65 66  2  0  0  0
 66 61  1  0  0  0
 65 67  1  0  0  0
 67 68  2  0  0  0
 68 69  1  0  0  0
 69 70  2  0  0  0
 70 66  1  0  0  0
 62 71  1  0  0  0
 71 72  1  0  0  0
 72 73  1  0  0  0
 73 74  2  0  0  0
 74 75  1  0  0  0
 75 76  2  0  0  0
 76 77  1  0  0  0
 77 78  2  0  0  0
 78 73  1  0  0  0
 79 80  2  0  0  0
 80 81  1  0  0  0
 81 82  2  0  0  0
 82 83  1  0  0  0
 82 84  1  0  0  0
 83 85  1  0  0  0
 85 86  1  0  0  0
 84 86  2  0  0  0
 79 87  1  0  0  0
 80 88  1  0  0  0
 88 89  2  0  0  0
 89 87  1  0  0  0
 85 90  2  0  0  0
 90 91  1  0  0  0
 91 92  2  0  0  0
 87 93  2  0  0  0
 93 94  1  0  0  0
 94 95  1  0  0  0
 95 96  1  0  0  0
 92 97  1  0  0  0
 96 98  1  0  0  0
 98 97  2  0  0  0
 96 99  2  0  0  0
 94100  2  0  0  0
 91101  1  0  0  0
 97102  1  0  0  0
101102  2  0  0  0
100 99  1  0  0  0
 76 93  1  0  0  0
 81103  1  0  0  0
 90104  1  0  0  0
 98105  1  0  0  0
103106  2  0  0  0
106107  1  0  0  0
107108  2  0  0  0
108109  1  0  0  0
109110  2  0  0  0
110103  1  0  0  0
104111  2  0  0  0
111112  1  0  0  0
112113  2  0  0  0
113114  1  0  0  0
114115  2  0  0  0
115104  1  0  0  0
105116  2  0  0  0
116117  1  0  0  0
117118  2  0  0  0
118119  1  0  0  0
119120  2  0  0  0
120105  1  0  0  0
M  END
>  <MOL_ID>
molbank-2004-M357-s001

>  <DOI>
10.3390/M357

$$$$

File : molbank-2004-M357-s001-mod.mol

120141  0  0  0  0  0  0  0  0999 V2000
   -0.0160    1.3289    0.0093 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0954   -0.8910    0.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4257   -0.4481   -0.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8853    0.8350   -0.2005 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5390   -1.2962    0.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2586    0.8046   -0.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6672   -0.5253   -0.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2324    1.7959   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3573   -0.4291   -0.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1206    0.6882   -0.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1431    1.8771   -0.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7010    3.2170   -0.5225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4700    3.6888   -0.3256 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6571    3.1413    0.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7530    4.2138    0.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6086    4.1831   -0.0794 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0886    5.4693   -0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4806    5.0197   -0.4033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4081    5.9128   -0.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0080    6.3173    0.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1254    5.5449    0.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5497    4.3125   -0.8411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7928    5.4319   -0.7627 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1105    3.4307    0.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8336   -2.3445    0.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6859    7.3684   -0.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5918    1.5953   -0.5768 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9273    3.1200   -0.9637 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2781    3.3924   -0.9089 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8253    3.9716    0.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0227    4.2816    1.3069 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6692    4.0207    1.2641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1776   -3.0400   -0.8287 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0623   -4.3912   -0.6930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3448   -5.0585    0.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9948   -4.3763    1.4629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2365   -3.0239    1.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4808    7.9018    0.8783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7345    9.2568    0.9121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2045   10.0880   -0.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4167    9.5668   -1.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1493    8.2147   -1.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4867    2.0638    0.3905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8325    1.7993    0.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3017    1.0677   -0.8186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4162    0.5996   -1.7822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0694    0.8648   -1.6697 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6295    0.8090   -0.9370 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0439    0.0517   -2.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5388   -0.1347   -2.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1669   -0.8433   -3.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5726   -1.0135   -3.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3046   -0.4555   -1.9295 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6259    0.2567   -0.9253 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2727    0.4015   -0.9864 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2508   -1.7225   -4.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6035   -1.8664   -3.9330 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.3255   -1.3183   -2.8752 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6995   -0.6241   -1.8856 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3791   -1.4153   -4.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8639   -2.6976   -4.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1221   -3.2417   -5.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8809   -2.5335   -6.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3847   -1.2283   -6.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1477   -0.6602   -5.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1500   -0.4773   -7.5511 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6529    0.7837   -7.6523 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3980    1.3432   -6.6167 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6502    0.6410   -5.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1095   -3.5109   -2.8229 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4854   -4.7892   -2.9582 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6121   -5.6505   -1.9162 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0288   -6.9102   -1.9838 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1550   -7.7874   -0.9296 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8712   -7.4087    0.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4560   -6.1398    0.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3200   -5.2676   -0.7831 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7734   -9.5009    3.1450 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5087   -9.5633    3.5604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9976  -10.2314    4.6955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7872  -11.0694    5.4954 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1034  -11.4226    5.3145 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3268  -11.7017    6.6608 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4658  -12.2859    6.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3590  -12.4522    7.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8532   -8.7264    2.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7043   -8.8233    2.6507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5389   -8.3049    1.7200 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7017  -12.9213    6.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8270  -12.6525    5.7052 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9440  -11.7399    4.7401 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0103   -8.3488    1.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2885   -8.8314    1.6718 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6222   -9.7972    2.5900 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9841   -9.9792    2.5573 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1906  -11.7455    4.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7541  -10.8938    3.2924 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5179   -9.0747    1.6271 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4737   -8.3654    1.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0586  -13.3580    5.8015 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9060  -12.7932    4.9105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5727  -10.0364    5.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8300  -13.9133    7.6083 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.2125  -10.9687    3.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5636  -10.4862    4.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2406  -10.3009    4.5422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9110   -9.6716    5.7300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9048   -9.2239    6.5830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2322   -9.3967    6.2513 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6819  -13.6621    8.6873 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7965  -14.5896    9.7014 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0700  -15.7666    9.6526 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2240  -16.0220    8.5874 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1039  -15.1066    7.5630 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.1208  -10.6071    4.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.4758  -10.6793    3.7884 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.9369  -11.1086    2.5561 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.0433  -11.4683    1.5622 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.6855  -11.3957    1.7917 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
  5  7  1  0  0  0
  7  8  1  0  0  0
  6  8  2  0  0  0
  1  9  1  0  0  0
  2 10  1  0  0  0
 10 11  2  0  0  0
 11  9  1  0  0  0
  7 12  2  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
  9 15  2  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 14 19  1  0  0  0
 18 20  1  0  0  0
 20 19  2  0  0  0
 18 21  2  0  0  0
 16 22  2  0  0  0
 13 23  1  0  0  0
 19 24  1  0  0  0
 23 24  2  0  0  0
 22 21  1  0  0  0
 15 25  1  0  0  0
  3 26  1  0  0  0
 20 27  1  0  0  0
 12 28  1  0  0  0
 25 29  2  0  0  0
 29 30  1  0  0  0
 30 31  2  0  0  0
 31 32  1  0  0  0
 32 33  2  0  0  0
 33 25  1  0  0  0
 26 34  2  0  0  0
 34 35  1  0  0  0
 35 36  2  0  0  0
 36 37  1  0  0  0
 37 38  2  0  0  0
 38 26  1  0  0  0
 27 39  2  0  0  0
 39 40  1  0  0  0
 40 41  2  0  0  0
 41 42  1  0  0  0
 42 43  2  0  0  0
 43 27  1  0  0  0
 28 44  2  0  0  0
 44 45  1  0  0  0
 45 46  2  0  0  0
 46 47  1  0  0  0
 47 48  2  0  0  0
 48 28  1  0  0  0
 46 49  1  0  0  0
 49 50  1  0  0  0
 50 51  1  0  0  0
 51 52  2  0  0  0
 52 53  1  0  0  0
 53 54  2  0  0  0
 54 55  1  0  0  0
 55 56  2  0  0  0
 56 51  1  0  0  0
 53 57  1  0  0  0
 57 58  2  0  0  0
 58 59  1  0  0  0
 59 60  2  0  0  0
 60 54  1  0  0  0
 52 61  1  0  0  0
 61 62  2  0  0  0
 62 63  1  0  0  0
 63 64  2  0  0  0
 64 65  1  0  0  0
 65 66  2  0  0  0
 66 61  1  0  0  0
 65 67  1  0  0  0
 67 68  2  0  0  0
 68 69  1  0  0  0
 69 70  2  0  0  0
 70 66  1  0  0  0
 62 71  1  0  0  0
 71 72  1  0  0  0
 72 73  1  0  0  0
 73 74  2  0  0  0
 74 75  1  0  0  0
 75 76  2  0  0  0
 76 77  1  0  0  0
 77 78  2  0  0  0
 78 73  1  0  0  0
 79 80  2  0  0  0
 80 81  1  0  0  0
 81 82  2  0  0  0
 82 83  1  0  0  0
 82 84  1  0  0  0
 83 85  1  0  0  0
 85 86  1  0  0  0
 84 86  2  0  0  0
 79 87  1  0  0  0
 80 88  1  0  0  0
 88 89  2  0  0  0
 89 87  1  0  0  0
 85 90  2  0  0  0
 90 91  1  0  0  0
 91 92  2  0  0  0
 87 93  2  0  0  0
 93 94  1  0  0  0
 94 95  1  0  0  0
 95 96  1  0  0  0
 92 97  1  0  0  0
 96 98  1  0  0  0
 98 97  2  0  0  0
 96 99  2  0  0  0
 94100  2  0  0  0
 91101  1  0  0  0
 97102  1  0  0  0
101102  2  0  0  0
100 99  1  0  0  0
 76 93  1  0  0  0
 81103  1  0  0  0
 90104  1  0  0  0
 98105  1  0  0  0
103106  2  0  0  0
106107  1  0  0  0
107108  2  0  0  0
108109  1  0  0  0
109110  2  0  0  0
110103  1  0  0  0
104111  2  0  0  0
111112  1  0  0  0
112113  2  0  0  0
113114  1  0  0  0
114115  2  0  0  0
115104  1  0  0  0
105116  2  0  0  0
116117  1  0  0  0
117118  2  0  0  0
118119  1  0  0  0
119120  2  0  0  0
120105  1  0  0  0
M  END
>  <MOL_ID>
molbank-2004-M357-s001-mod

>  <DOI>
10.3390/M357

$$$$

File : molbank-2004-M356-s001.mol

 31 34  0  0  0  0  0  0  0  0999 V2000
   -2.8579    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  6  1  1  0  0  0
  4  7  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
 10  5  1  0  0  0
  8 11  2  0  0  0
  9 12  2  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 15  1  0  0  0
 11 16  1  0  0  0
 16 17  1  0  0  0
 16 18  2  0  0  0
 15 19  2  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 23 15  1  0  0  0
 17 24  2  0  0  0
 24 25  1  0  0  0
 25 26  2  0  0  0
 26 27  1  0  0  0
 27 28  2  0  0  0
 28 17  1  0  0  0
 21 29  1  0  0  0
 26 30  1  0  0  0
  2 31  1  0  0  0
M  END
>  <MOL_ID>
molbank-2004-M356-s001

>  <DOI>
10.3390/M356

$$$$

File : molbank-2004-M356-s001-mod.mol

 31 34  0  0  0  0  0  0  0  0999 V2000
   -0.0167    1.3795    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2048   -0.6836   -0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4007    0.0223   -0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3816    1.4183   -0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1672    2.0915    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6140   -0.6751    0.0053 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7705    0.0449   -0.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7543    1.4606    0.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5751    2.1485   -0.0454 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8425   -0.5019   -0.9096 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8193    2.0364    0.8402 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7461    3.3803    1.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7330    4.0272    1.0649 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9000    4.0041    1.9488 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8005   -1.8475   -1.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9619   -2.4399   -2.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8082   -2.5218   -1.1198 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8308    5.3334    2.3688 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9099    5.9090    3.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0592    5.1716    3.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1344    3.8535    2.8163 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0599    3.2640    2.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9236   -3.7707   -2.4509 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0094   -4.3167   -3.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1349   -3.5482   -3.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1794   -2.2283   -2.9297 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0980   -1.6684   -2.2815 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2344    5.8070    3.9279 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3175   -4.1514   -4.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2943   -0.7725    0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  6  1  1  0  0  0
  4  7  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
 10  5  1  0  0  0
  8 11  2  0  0  0
  9 12  2  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 15  1  0  0  0
 11 16  1  0  0  0
 16 17  1  0  0  0
 16 18  2  0  0  0
 15 19  2  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 23 15  1  0  0  0
 17 24  2  0  0  0
 24 25  1  0  0  0
 25 26  2  0  0  0
 26 27  1  0  0  0
 27 28  2  0  0  0
 28 17  1  0  0  0
 21 29  1  0  0  0
 26 30  1  0  0  0
  2 31  1  0  0  0
M  END
>  <MOL_ID>
molbank-2004-M356-s001-mod

>  <DOI>
10.3390/M356

$$$$

File : molbank-2004-M355-s001.mol

 30 33  0  0  0  0  0  0  0  0999 V2000
   -3.2151    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  6  1  1  0  0  0
  4  7  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
 10  5  1  0  0  0
  8 11  2  0  0  0
  9 12  2  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 15  1  0  0  0
 11 16  1  0  0  0
 16 17  1  0  0  0
 16 18  2  0  0  0
 15 19  2  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 23 15  1  0  0  0
 17 24  2  0  0  0
 24 25  1  0  0  0
 25 26  2  0  0  0
 26 27  1  0  0  0
 27 28  2  0  0  0
 28 17  1  0  0  0
 21 29  1  0  0  0
 26 30  1  0  0  0
M  END
>  <MOL_ID>
molbank-2004-M355-s001

>  <DOI>
10.3390/M355

$$$$

File : molbank-2004-M355-s001-mod.mol

 30 33  0  0  0  0  0  0  0  0999 V2000
   -0.0167    1.3795    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2048   -0.6836   -0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4007    0.0223   -0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3816    1.4183   -0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1672    2.0915    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6140   -0.6751    0.0053 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7705    0.0449   -0.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7543    1.4606    0.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5751    2.1485   -0.0454 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8425   -0.5019   -0.9096 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8192    2.0362    0.8406 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7460    3.3802    1.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7330    4.0272    1.0649 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8996    4.0038    1.9495 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8005   -1.8475   -1.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9619   -2.4399   -2.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8082   -2.5218   -1.1198 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8304    5.3331    2.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9094    5.9086    3.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0586    5.1711    3.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1338    3.8530    2.8178 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0594    3.2636    2.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9236   -3.7707   -2.4509 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0096   -4.3169   -3.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1353   -3.5485   -3.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1798   -2.2286   -2.9288 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0980   -1.6685   -2.2815 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2336    5.8064    3.9299 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3182   -4.1518   -4.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  6  1  1  0  0  0
  4  7  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
 10  5  1  0  0  0
  8 11  2  0  0  0
  9 12  2  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 15  1  0  0  0
 11 16  1  0  0  0
 16 17  1  0  0  0
 16 18  2  0  0  0
 15 19  2  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 23 15  1  0  0  0
 17 24  2  0  0  0
 24 25  1  0  0  0
 25 26  2  0  0  0
 26 27  1  0  0  0
 27 28  2  0  0  0
 28 17  1  0  0  0
 21 29  1  0  0  0
 26 30  1  0  0  0
M  END
>  <MOL_ID>
molbank-2004-M355-s001-mod

>  <DOI>
10.3390/M355

$$$$

File : molbank-2004-M354-s001.mol

 15 17  0  0  0  0  0  0  0  0999 V2000
   -1.9273    0.1336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9273   -0.6914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2128   -1.1039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4983   -0.6914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4983    0.1336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2128    0.5461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2863   -0.9463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7712   -0.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2863    0.3885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6219   -1.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4423   -1.7863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9273   -1.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5917   -0.3651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5412    1.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0108    1.7863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  6  1  1  0  0  0
  4  7  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  9  5  1  0  0  0
  7 10  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 13  8  1  0  0  0
  9 14  1  0  0  0
 14 15  1  0  0  0
M  END
>  <MOL_ID>
molbank-2004-M354-s001

>  <DOI>
10.3390/M354

$$$$

File : molbank-2004-M354-s001-mod.mol

 15 17  0  0  0  0  0  0  0  0999 V2000
   -0.0167    1.3821    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2021   -0.6818   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3989    0.0305   -0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3819    1.4332   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1602    2.0994    0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8177   -0.3706   -0.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5666    0.8156   -0.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6894    1.8853   -0.0232 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4643   -1.6040   -0.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8416   -1.6548   -0.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5834   -0.4836   -0.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9562    0.7436   -0.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0879    3.2950   -0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2037    3.7599   -1.3668 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  6  1  1  0  0  0
  4  7  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  9  5  1  0  0  0
  7 10  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 13  8  1  0  0  0
  9 14  1  0  0  0
 14 15  1  0  0  0
M  END
>  <MOL_ID>
molbank-2004-M354-s001-mod

>  <DOI>
10.3390/M354

$$$$

File : molbank-2004-M353-s001.mol

 32 35  0  0  0  0  0  0  0  0999 V2000
   -2.8533    3.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8545    2.6786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1397    2.2657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4232    2.6790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4261    3.5096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1415    3.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1399    1.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8544    1.0284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4255    1.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4299    0.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7163   -0.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0008    0.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0032    1.0339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7173    1.4427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7169   -1.0328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7141   -0.2071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4317   -1.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4323   -2.2698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150   -1.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4299   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1482   -2.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1492   -3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4345   -3.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7173   -3.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7199   -2.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4254   -2.2660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1395   -2.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8545   -2.2643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8509   -1.4351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1363   -1.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7099   -2.6768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0064   -2.2652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  6  1  1  0  0  0
  3  7  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 14  9  1  0  0  0
 11 15  1  0  0  0
 12 16  1  0  0  0
 15 17  2  0  0  0
 17 18  1  0  0  0
 16 19  2  0  0  0
 19 20  1  0  0  0
 18 21  2  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 23 24  1  0  0  0
 24 25  2  0  0  0
 25 18  1  0  0  0
 20 26  2  0  0  0
 26 27  1  0  0  0
 27 28  2  0  0  0
 28 29  1  0  0  0
 29 30  2  0  0  0
 30 20  1  0  0  0
 26 31  1  0  0  0
 25 32  1  0  0  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  1  31
M  SBL   1  1  34
M  SMT   1 O
M  SBV   1 34   -8.3465    9.0076
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  1  32
M  SBL   2  1  35
M  SMT   2 O
M  SBV   2 35   -6.9176    9.8326
M  END
>  <MOL_ID>
molbank-2004-M353-s001

>  <DOI>
10.3390/M353

$$$$

File : molbank-2004-M353-s001-mod.mol

 32 35  0  0  0  0  0  0  0  0999 V2000
   -1.0038   -4.8297   -2.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0994   -4.1743   -1.9356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0480   -2.9143   -1.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3133   -2.3268   -1.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4079   -2.9936   -1.7930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2546   -4.2418   -2.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1292   -2.2063   -0.8069 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1133   -0.9954   -0.6970 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3235   -2.9683   -0.3968 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2028   -4.3118   -0.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3326   -5.0268    0.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5899   -4.3830    0.3715 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6886   -3.0364    0.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5772   -2.3435   -0.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2267   -6.3416    0.7013 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7027   -5.0720    0.7477 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3041   -6.7183    1.5432 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2269   -8.1232    1.9688 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5267   -4.5558    1.6203 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7815   -5.2472    1.9438 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2396   -8.5318    2.8711 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1731   -9.8508    3.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0797  -10.7744    2.7719 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0606  -10.3845    1.8800 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1400   -9.0643    1.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1001   -6.4630    1.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2875   -7.1056    1.6310 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1523   -6.5520    2.5550 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8424   -5.3526    3.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6702   -4.6954    2.8737 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2495   -7.0064    0.4110 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1030   -8.6803    0.5918 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  6  1  1  0  0  0
  3  7  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 14  9  1  0  0  0
 11 15  1  0  0  0
 12 16  1  0  0  0
 15 17  2  0  0  0
 17 18  1  0  0  0
 16 19  2  0  0  0
 19 20  1  0  0  0
 18 21  2  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 23 24  1  0  0  0
 24 25  2  0  0  0
 25 18  1  0  0  0
 20 26  2  0  0  0
 26 27  1  0  0  0
 27 28  2  0  0  0
 28 29  1  0  0  0
 29 30  2  0  0  0
 30 20  1  0  0  0
 26 31  1  0  0  0
 25 32  1  0  0  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  1  31
M  SBL   1  1  34
M  SMT   1 O
M  SBV   1 34   -8.3465    9.0076
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  1  32
M  SBL   2  1  35
M  SMT   2 O
M  SBV   2 35   -6.9176    9.8326
M  END
>  <MOL_ID>
molbank-2004-M353-s001-mod

>  <DOI>
10.3390/M353

$$$$

File : molbank-2004-M352-s002.mol

 35 38  0  0  0  0  0  0  0  0999 V2000
   -2.1434    1.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.1031    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.1344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    0.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -0.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.1031    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.1344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6433   -1.3406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3578   -1.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3598   -1.3393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6453   -1.7518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  8  2  0
  8  9  1  0
  9  5  1  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  2 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 16 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 23 11  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 23  2  0
 25 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 26  2  0
 28 32  1  0
 32 33  1  0
 22 34  1  0
 34 35  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  32  33
M  SBL   1  1  35
M  SMT   1 OCH3
M  SBV   1 35   -7.1494    6.0019
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  34  35
M  SBL   2  1  37
M  SMT   2 OCH3
M  SBV   2 37   -7.1499    6.0032
M  END
>  <MOL_ID>
molbank-2004-M352-s002

>  <DOI>
10.3390/M352

$$$$

File : molbank-2004-M352-s002-mod.mol

 35 38  0  0  0  0  0  0  0  0999 V2000
    0.7243    0.0130    0.8948 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0277   -0.0262   -0.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5248    0.6612   -1.4256 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6995    1.3747   -1.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3889    1.4110   -0.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8982    0.7290    0.9890 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2435    4.0983   -0.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4800    3.4687   -0.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5467    2.1152   -0.0200 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1712    5.4711   -0.2795 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3440    6.2296   -0.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5855    5.5922   -0.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6485    4.2189   -0.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1380   -0.7362   -0.4136 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1721   -0.2123   -1.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4248   -0.9753   -1.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5111   -2.2662   -0.5760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4381   -2.8190    0.0466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5390   -0.4143   -1.7494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7107   -1.1328   -1.8454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7937   -2.4101   -1.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7010   -2.9776   -0.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2768    7.5928   -0.4129 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2931    9.6317   -1.4692 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0806   10.4021   -0.6749 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9571    9.8039    0.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0293    8.3388    0.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0257   11.7881   -0.7700 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8306   12.5707    0.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6927   11.9805    0.9511 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7634   10.6083    1.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1822   12.3756   -1.6604 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1777   13.8039   -1.7045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7907   -4.2327   -0.1653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0416   -4.9074   -0.3140 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  8  2  0
  8  9  1  0
  9  5  1  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  2 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 16 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 23 11  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 23  2  0
 25 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 26  2  0
 28 32  1  0
 32 33  1  0
 22 34  1  0
 34 35  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  32  33
M  SBL   1  1  35
M  SMT   1 OCH3
M  SBV   1 35   -7.1494    6.0019
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  34  35
M  SBL   2  1  37
M  SMT   2 OCH3
M  SBV   2 37   -7.1499    6.0032
M  END
>  <MOL_ID>
molbank-2004-M352-s002-mod

>  <DOI>
10.3390/M352

$$$$

File : molbank-2005-M432-s002.mol

 13 14  0  0  0  0  0  0  0  0999 V2000
    4.8956   -5.1319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5078   -4.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5050   -4.0630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8938   -3.7122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2807   -4.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2780   -4.0693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6038   -3.8530    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    3.1897   -4.4274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6082   -4.9986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3919   -5.6731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3824   -3.1801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1223   -5.1292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7347   -4.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  4  6  1  0  0  0  0
  9 10  1  0  0  0  0
  5  6  2  0  0  0  0
  7 11  1  0  0  0  0
  1  2  2  0  0  0  0
  2 12  1  0  0  0  0
  5  1  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2005-M432-s002

>  <DOI>
10.3390/M432

$$$$

File : molbank-2005-M432-s002-mod.mol

 13 14  0  0  0  0  0  0  0  0999 V2000
   -0.0158    1.3167    0.0093 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1471   -0.6786   -0.0125 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2892   -0.0816   -0.0203 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1426    1.9811    0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3467    1.2430   -0.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3646    2.1595   -0.0181 N   0  0  3  0  0  0  0  0  0  0  0  0
    2.7979    3.4402   -0.0055 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4987    3.3478    0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5355    4.5067    0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7972    1.8534   -0.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1701   -0.6847    0.0100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0919   -2.1115    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  4  6  1  0  0  0  0
  9 10  1  0  0  0  0
  5  6  2  0  0  0  0
  7 11  1  0  0  0  0
  1  2  2  0  0  0  0
  2 12  1  0  0  0  0
  5  1  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2005-M432-s002-mod

>  <DOI>
10.3390/M432

$$$$

File : molbank-2005-M432-s001.mol

 13 14  0  0  0  0  0  0  0  0999 V2000
    4.8956   -5.1319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5078   -4.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5050   -4.0630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8938   -3.7122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2807   -4.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2780   -4.0693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6038   -3.8530    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    3.1897   -4.4274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6082   -4.9986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3919   -5.6731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3824   -3.1801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1223   -5.1292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7347   -4.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  4  6  1  0  0  0  0
  9 10  1  0  0  0  0
  5  6  2  0  0  0  0
  7 11  1  0  0  0  0
  1  2  2  0  0  0  0
  2 12  1  0  0  0  0
  5  1  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2005-M432-s001

>  <DOI>
10.3390/M432

$$$$

File : molbank-2005-M432-s001-mod.mol

 13 14  0  0  0  0  0  0  0  0999 V2000
   -0.0158    1.3167    0.0093 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1471   -0.6786   -0.0125 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2892   -0.0816   -0.0203 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1426    1.9811    0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3467    1.2430   -0.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3646    2.1595   -0.0181 N   0  0  3  0  0  0  0  0  0  0  0  0
    2.7979    3.4402   -0.0055 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4987    3.3478    0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5355    4.5067    0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7972    1.8534   -0.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1701   -0.6847    0.0100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0919   -2.1115    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  4  6  1  0  0  0  0
  9 10  1  0  0  0  0
  5  6  2  0  0  0  0
  7 11  1  0  0  0  0
  1  2  2  0  0  0  0
  2 12  1  0  0  0  0
  5  1  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2005-M432-s001-mod

>  <DOI>
10.3390/M432

$$$$

File : molbank-2005-M431-s001.mol

 13 14  0  0  0  0  0  0  0  0999 V2000
    4.8956   -5.1319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5078   -4.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5050   -4.0630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8938   -3.7122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2807   -4.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2780   -4.0693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6038   -3.8530    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    3.1897   -4.4274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6082   -4.9986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3919   -5.6731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3824   -3.1801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1223   -5.1292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7347   -4.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  4  6  1  0  0  0  0
  9 10  1  0  0  0  0
  5  6  2  0  0  0  0
  7 11  1  0  0  0  0
  1  2  2  0  0  0  0
  2 12  1  0  0  0  0
  5  1  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2005-M431-s001

>  <DOI>
10.3390/M431

$$$$

File : molbank-2005-M431-s001-mod.mol

 13 14  0  0  0  0  0  0  0  0999 V2000
   -0.0158    1.3167    0.0093 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1471   -0.6786   -0.0125 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2892   -0.0816   -0.0203 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1426    1.9811    0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3467    1.2430   -0.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3646    2.1595   -0.0181 N   0  0  3  0  0  0  0  0  0  0  0  0
    2.7979    3.4402   -0.0055 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4987    3.3478    0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5355    4.5067    0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7972    1.8534   -0.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1701   -0.6847    0.0100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0919   -2.1115    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  4  6  1  0  0  0  0
  9 10  1  0  0  0  0
  5  6  2  0  0  0  0
  7 11  1  0  0  0  0
  1  2  2  0  0  0  0
  2 12  1  0  0  0  0
  5  1  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2005-M431-s001-mod

>  <DOI>
10.3390/M431

$$$$

File : molbank-2005-M430-s001.mol

 32 36  0  0  0  0  0  0  0  0999 V2000
   -5.1538    0.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9233    1.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7434    1.4245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7424    0.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1530   -0.7041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7463   -1.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9247   -1.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5099    0.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9247    0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5180   -0.7112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6968   -0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2838   -0.0012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6928    0.7075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2861    1.4298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2903   -1.4298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4572    0.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0469   -0.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2179   -0.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1924    0.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0214    0.0063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4346   -0.7135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2600   -0.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6783    0.0006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2651    0.7204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4335    0.7240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5041    0.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9164   -0.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7414   -0.7135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1538    0.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7352    0.7197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9116    0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1495   -1.4256    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0
  8  2  2  0  0  0
  2  3  1  0  0  0
  3  1  2  0  0  0
  9  4  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  7 10  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 13  8  1  0  0  0
 13 14  2  0  0  0
 11 15  2  0  0  0
 12 16  1  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 22 23  1  0  0  0
 23 24  1  0  0  0
 24 25  1  0  0  0
 23 26  1  0  0  0
 26 27  2  0  0  0
 27 28  1  0  0  0
 28 29  2  0  0  0
 29 30  1  0  0  0
 30 31  2  0  0  0
 31 26  1  0  0  0
 28 32  1  0  0  0
M  END
>  <MOL_ID>
molbank-2005-M430-s001

>  <DOI>
10.3390/M430

$$$$

File : molbank-2005-M430-s001-mod.mol

 32 36  0  0  0  0  0  0  0  0999 V2000
   -0.6094    0.3995    0.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7482    0.8653   -0.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4246    1.2885   -0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3486   -0.9813    0.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3780   -1.9360    0.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0745   -3.2667    0.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2409   -3.7148    0.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0479   -0.4883   -0.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9905   -1.4234    0.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2856   -2.8051    0.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6936   -3.2272    0.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6776   -2.3106   -0.0138 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4306   -0.9875   -0.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3563   -0.2011   -0.1159 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9710   -4.4108    0.0898 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0685   -2.7698   -0.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4962   -2.9804   -1.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5867   -2.4094   -1.9226 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5039   -1.6853   -0.9711 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8700   -2.2055   -1.1166 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8322   -1.3707   -0.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2279   -1.9891   -0.4944 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6017   -2.0984   -1.9114 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6394   -2.9333   -2.6441 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2438   -2.3148   -2.5336 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9005   -2.5931   -2.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4460   -2.7719   -3.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7318   -3.2617   -3.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4746   -3.5734   -2.3222 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9334   -3.3962   -1.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6516   -2.9019   -0.9223 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4151   -3.4863   -5.0274 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0
  8  2  2  0  0  0
  2  3  1  0  0  0
  3  1  2  0  0  0
  9  4  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  7 10  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 13  8  1  0  0  0
 13 14  2  0  0  0
 11 15  2  0  0  0
 12 16  1  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 22 23  1  0  0  0
 23 24  1  0  0  0
 24 25  1  0  0  0
 23 26  1  0  0  0
 26 27  2  0  0  0
 27 28  1  0  0  0
 28 29  2  0  0  0
 29 30  1  0  0  0
 30 31  2  0  0  0
 31 26  1  0  0  0
 28 32  1  0  0  0
M  END
>  <MOL_ID>
molbank-2005-M430-s001-mod

>  <DOI>
10.3390/M430

$$$$

File : molbank-2005-M429-s001.mol

 35 40  0  0  0  0  0  0  0  0999 V2000
   -1.9459    1.7589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9471    0.9305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2314    0.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5140    0.9310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5169    1.7626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2332    2.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1957    2.1803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9091    1.7672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9054    0.9418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6179    0.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3333    0.9403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3317    1.7689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6185    2.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6662    0.5240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6100   -0.2937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6704   -0.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0019   -0.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2060   -0.5774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0871   -1.5748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3353   -0.7908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1368   -0.6152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6908   -1.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4379   -2.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6370   -2.1803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3234   -0.7067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4132   -1.5261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0814   -0.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6308   -0.9856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4350   -0.8160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6908   -0.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1363    0.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3343    0.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8228   -2.1085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2193   -1.6985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2610   -1.5790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  6  1  1  0  0  0
  5  7  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 13  8  1  0  0  0
  2 14  1  0  0  0
 10 15  1  0  0  0
 14 16  2  0  0  0
 16 20  1  0  0  0
 17 16  1  0  0  0
 17 18  2  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 22 23  1  0  0  0
 23 24  2  0  0  0
 24 19  1  0  0  0
 15 25  2  0  0  0
 25 26  1  0  0  0
 27 25  1  0  0  0
 27 28  2  0  0  0
 28 29  1  0  0  0
 29 30  2  0  0  0
 30 31  1  0  0  0
 31 32  2  0  0  0
 32 27  1  0  0  0
 26 33  2  0  0  0
 26 34  1  0  0  0
 28 34  1  0  0  0
 19 35  1  0  0  0
 17 35  1  0  0  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  1  34
M  SBL   1  2  37  38
M  SMT   1 N
M  SBV   1 37   -8.4560   18.2911
M  SBV   1 38   -9.6737   17.7506
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  1  35
M  SBL   2  2  39  40
M  SMT   2 N
M  SBV   2 39   -8.4360   18.4593
M  SBV   2 40   -9.5212   17.6792
M  END
>  <MOL_ID>
molbank-2005-M429-s001

>  <DOI>
10.3390/M429

$$$$

File : molbank-2005-M429-s001-mod.mol

 35 40  0  0  0  0  0  0  0  0999 V2000
    1.0560    0.1648   -1.9282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0503    1.0131   -2.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0698    2.3757   -1.7711 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2663    2.8704   -1.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3604    2.0239   -1.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2474    0.6713   -1.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5424    2.5195   -0.7259 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6346    3.8591   -0.5179 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0834    4.4212    0.6197 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1815    5.8020    0.8297 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8373    6.6023   -0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3816    6.0278   -1.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2876    4.6624   -1.4455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2277    0.5195   -2.5258 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6425    6.3635    1.9447 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3477    0.8593   -1.9323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5164    1.7700   -0.7741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6265    2.3524   -0.1849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5764    1.0498   -1.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7185    0.4228   -2.2766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2311   -0.4198   -3.2585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5922   -0.6380   -3.3308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4428   -0.0203   -2.4293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9441    0.8177   -1.4518 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6410    7.2029    1.8373 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0257    8.0202    2.9139 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8811    7.5480    0.6162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0873    8.4852    1.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9563    8.9917    0.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8609    8.5730   -1.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0968    7.6466   -1.6473 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9692    7.1322   -0.7093 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3622    8.0373    4.0817 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0305    8.7378    2.3654 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8288    1.8365   -0.4920 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  6  1  1  0  0  0
  5  7  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 13  8  1  0  0  0
  2 14  1  0  0  0
 10 15  1  0  0  0
 14 16  2  0  0  0
 16 20  1  0  0  0
 17 16  1  0  0  0
 17 18  2  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 22 23  1  0  0  0
 23 24  2  0  0  0
 24 19  1  0  0  0
 15 25  2  0  0  0
 25 26  1  0  0  0
 27 25  1  0  0  0
 27 28  2  0  0  0
 28 29  1  0  0  0
 29 30  2  0  0  0
 30 31  1  0  0  0
 31 32  2  0  0  0
 32 27  1  0  0  0
 26 33  2  0  0  0
 26 34  1  0  0  0
 28 34  1  0  0  0
 19 35  1  0  0  0
 17 35  1  0  0  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  1  34
M  SBL   1  2  37  38
M  SMT   1 N
M  SBV   1 37   -8.4560   18.2911
M  SBV   1 38   -9.6737   17.7506
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  1  35
M  SBL   2  2  39  40
M  SMT   2 N
M  SBV   2 39   -8.4360   18.4593
M  SBV   2 40   -9.5212   17.6792
M  END
>  <MOL_ID>
molbank-2005-M429-s001-mod

>  <DOI>
10.3390/M429

$$$$

File : molbank-2005-M428-s002.mol

 46 51  0  0  0  0  0  0  0  0999 V2000
    4.3055    1.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3108    0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6010   -0.0015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8854    0.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8841    1.2336    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5945    1.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0185    1.6553    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.0145    2.4810    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.7356    1.2458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0297    0.0068    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7410    0.4262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6075   -0.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3282   -1.2326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3351   -2.0575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6227   -2.4769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9020   -2.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8986   -1.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0603    1.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4129    1.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3055    1.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3108    0.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6010   -0.0057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8854    0.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8841    1.2295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5945    1.6405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0185    1.6511    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -5.0145    2.4769    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -5.7356    1.2417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0297    0.0027    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7410    0.4220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6075   -0.8314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3282   -1.2367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3351   -2.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6227   -2.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9020   -2.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8986   -1.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0603    1.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6472    0.5190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8241    0.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8338    1.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6555    1.9452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4129    1.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8239    0.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6489    0.5193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6453    1.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8217    1.9494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  6  1  1  0  0  0
  7  8  1  0  0  0
  7  9  2  0  0  0
  1  7  1  0  0  0
  2 10  1  0  0  0
 10 11  1  0  0  0
  3 12  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 17 12  1  0  0  0
  5 18  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
 22 23  1  0  0  0
 23 24  1  0  0  0
 24 25  1  0  0  0
 25 20  1  0  0  0
 26 27  1  0  0  0
 26 28  2  0  0  0
 20 26  1  0  0  0
 21 29  1  0  0  0
 29 30  1  0  0  0
 22 31  1  0  0  0
 31 32  2  0  0  0
 32 33  1  0  0  0
 33 34  2  0  0  0
 34 35  1  0  0  0
 35 36  2  0  0  0
 36 31  1  0  0  0
 24 37  1  0  0  0
 37 38  2  0  0  0
 38 39  1  0  0  0
 39 19  2  0  0  0
 19 40  1  0  0  0
 40 41  2  0  0  0
 41 37  1  0  0  0
 19 42  1  0  0  0
 42 43  2  0  0  0
 43 44  1  0  0  0
 44 18  2  0  0  0
 18 45  1  0  0  0
 45 46  2  0  0  0
 46 42  1  0  0  0
M  END
>  <MOL_ID>
molbank-2005-M428-s002

>  <DOI>
10.3390/M428

$$$$

File : molbank-2005-M428-s002-mod.mol

 46 51  0  0  0  0  0  0  0  0999 V2000
    1.1611    0.2184    1.4096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4425   -1.0549    1.6554 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7504   -1.4491    1.9328 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8381   -0.4955    1.6671 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4051    0.8270    2.1519 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2222    1.2829    1.4108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2403    0.6014    1.1193 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.1138   -0.2474    1.1087 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.5189    1.7649    0.8911 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1535   -2.2560    1.6315 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5809   -3.2850    0.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0214   -2.7184    2.4508 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7327   -3.6416    1.6947 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9991   -4.8949    2.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5587   -5.2314    3.4769 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8503   -4.3148    4.2322 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5850   -3.0579    3.7253 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4421    1.7575    2.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6014    4.5927    1.7825 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2121    8.5611   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2984    9.5402    0.8914 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4331    9.5801    1.9836 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2566    8.6975    1.9747 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6911    7.3738    1.4944 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1890    7.4662    0.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1486    8.5502   -1.1481 N   0  3  0  0  0  0  0  0  0  0  0  0
   13.9816    9.4314   -1.2628 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.0855    7.6602   -1.9771 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5158   10.7985    0.6937 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.5215   12.2812    0.3716 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6776   10.4368    3.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8077   11.4869    3.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0521   12.3314    4.3907 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1612   12.1327    5.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0291   11.0884    4.9310 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7879   10.2369    3.8708 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6559    6.4419    1.5911 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8645    5.1284    1.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8437    4.2066    1.2813 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3943    5.9106    2.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4179    6.8292    2.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4998    3.6041    1.8794 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2575    3.9902    2.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2350    3.0697    2.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6816    1.3690    1.5659 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7069    2.2862    1.4748 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  6  1  1  0  0  0
  7  8  1  0  0  0
  7  9  2  0  0  0
  1  7  1  0  0  0
  2 10  1  0  0  0
 10 11  1  0  0  0
  3 12  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 17 12  1  0  0  0
  5 18  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
 22 23  1  0  0  0
 23 24  1  0  0  0
 24 25  1  0  0  0
 25 20  1  0  0  0
 26 27  1  0  0  0
 26 28  2  0  0  0
 20 26  1  0  0  0
 21 29  1  0  0  0
 29 30  1  0  0  0
 22 31  1  0  0  0
 31 32  2  0  0  0
 32 33  1  0  0  0
 33 34  2  0  0  0
 34 35  1  0  0  0
 35 36  2  0  0  0
 36 31  1  0  0  0
 24 37  1  0  0  0
 37 38  2  0  0  0
 38 39  1  0  0  0
 39 19  2  0  0  0
 19 40  1  0  0  0
 40 41  2  0  0  0
 41 37  1  0  0  0
 19 42  1  0  0  0
 42 43  2  0  0  0
 43 44  1  0  0  0
 44 18  2  0  0  0
 18 45  1  0  0  0
 45 46  2  0  0  0
 46 42  1  0  0  0
M  END
>  <MOL_ID>
molbank-2005-M428-s002-mod

>  <DOI>
10.3390/M428

$$$$

File : molbank-2005-M428-s001.mol

 40 44  0  0  0  0  0  0  0  0999 V2000
    3.0690    1.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0743    0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.0015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6489    0.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6475    1.2337    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3580    1.6448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7820    1.6553    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.7780    2.4811    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.4991    1.2459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7932    0.0068    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5046    0.4262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3710   -0.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0917   -1.2326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0986   -2.0576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3862   -2.4769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6654   -2.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6621   -1.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8237    1.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0690    1.2331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0743    0.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645   -0.0057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6489    0.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6475    1.2295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3580    1.6406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7820    1.6512    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.7780    2.4769    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.4991    1.2417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7932    0.0027    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5046    0.4221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3710   -0.8315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0917   -1.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0986   -2.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3862   -2.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6654   -2.0695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6621   -1.2459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8237    1.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4106    0.5190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4028    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4189    1.9453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  6  1  1  0  0  0
  7  8  1  0  0  0
  7  9  2  0  0  0
  1  7  1  0  0  0
  2 10  1  0  0  0
 10 11  1  0  0  0
  3 12  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 17 12  1  0  0  0
  5 18  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 21 22  1  0  0  0
 22 23  1  0  0  0
 23 24  1  0  0  0
 24 19  1  0  0  0
 25 26  1  0  0  0
 25 27  2  0  0  0
 19 25  1  0  0  0
 20 28  1  0  0  0
 28 29  1  0  0  0
 21 30  1  0  0  0
 30 31  2  0  0  0
 31 32  1  0  0  0
 32 33  2  0  0  0
 33 34  1  0  0  0
 34 35  2  0  0  0
 35 30  1  0  0  0
 23 36  1  0  0  0
 36 37  2  0  0  0
 37 38  1  0  0  0
 38 18  2  0  0  0
 18 39  1  0  0  0
 39 40  2  0  0  0
 40 36  1  0  0  0
M  END
>  <MOL_ID>
molbank-2005-M428-s001

>  <DOI>
10.3390/M428

$$$$

File : molbank-2005-M428-s001-mod.mol

 40 44  0  0  0  0  0  0  0  0999 V2000
   -0.6571    2.6371   -0.9090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7180    1.3814   -1.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4327    0.5966   -1.3877 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7375    1.2602   -1.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6270    2.2374   -0.1471 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6363    3.2697   -0.4774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9003    3.4416   -0.8644 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.9576    2.9486   -1.2146 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.8651    4.5960   -0.4775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2648    0.7011   -1.8330 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0375    0.4331   -3.6126 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3488   -0.7860   -1.5726 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8426   -1.3641   -2.7353 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7584   -2.7308   -2.9146 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1834   -3.5238   -1.9384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3091   -2.9515   -0.7797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2234   -1.5861   -0.5917 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8713    2.8103    0.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3248    4.8213    2.6777 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2070    4.9992    1.7024 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8635    4.7244    0.3797 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6262    3.9724    0.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5771    4.5170    1.0014 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9346    4.3158    2.4113 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7242    5.1242    4.0718 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.8479    5.5301    4.3088 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.9290    4.9675    4.9809 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8238    5.5876    2.0821 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.8802    4.1708    1.6731 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6744    5.1530   -0.6747 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3299    4.2228   -1.4715 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1300    4.6499   -2.5129 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2791    6.0018   -2.7630 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6280    6.9305   -1.9717 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8221    6.5102   -0.9320 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3328    3.9441    0.7126 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2089    4.3250    1.4337 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9815    3.7598    1.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9963    2.4250   -0.5753 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2237    2.9901   -0.2905 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  6  1  1  0  0  0
  7  8  1  0  0  0
  7  9  2  0  0  0
  1  7  1  0  0  0
  2 10  1  0  0  0
 10 11  1  0  0  0
  3 12  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 17 12  1  0  0  0
  5 18  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 21 22  1  0  0  0
 22 23  1  0  0  0
 23 24  1  0  0  0
 24 19  1  0  0  0
 25 26  1  0  0  0
 25 27  2  0  0  0
 19 25  1  0  0  0
 20 28  1  0  0  0
 28 29  1  0  0  0
 21 30  1  0  0  0
 30 31  2  0  0  0
 31 32  1  0  0  0
 32 33  2  0  0  0
 33 34  1  0  0  0
 34 35  2  0  0  0
 35 30  1  0  0  0
 23 36  1  0  0  0
 36 37  2  0  0  0
 37 38  1  0  0  0
 38 18  2  0  0  0
 18 39  1  0  0  0
 39 40  2  0  0  0
 40 36  1  0  0  0
M  END
>  <MOL_ID>
molbank-2005-M428-s001-mod

>  <DOI>
10.3390/M428

$$$$

File : molbank-2005-M427-s001.mol

 14 15  0  0  0  0  0  0  0  0999 V2000
    1.4391   -0.1174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5260    0.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7738    1.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2222    0.4257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6334   -0.2880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2427    1.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6003    0.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9333    1.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7550    1.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2427    0.6889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9028   -0.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0820   -0.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1521   -0.5309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1480   -1.3581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  2  0  0  0
  2  3  2  0  0  0
  1  2  1  0  0  0
  3  4  1  0  0  0
  5  1  1  0  0  0
  2  6  1  0  0  0
  4  7  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 12  7  1  0  0  0
  1 13  1  0  0  0
 13 14  1  0  0  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  1  14
M  SBL   1  1  15
M  SMT   1 O
M  SBV   1 15   -8.3875   16.4044
M  END
>  <MOL_ID>
molbank-2005-M427-s001

>  <DOI>
10.3390/M427

$$$$

File : molbank-2005-M427-s001-mod.mol

 14 15  0  0  0  0  0  0  0  0999 V2000
   -0.0162    1.3462    0.0094 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2924   -0.4035   -0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1013    0.7496   -0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3088    1.8003   -0.0008 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2048   -0.9066    0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5852    0.7752   -0.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2634    1.9922   -0.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6435    2.0103   -0.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3531    0.8230   -0.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6848   -0.3880   -0.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3050   -0.4177   -0.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2140    2.1896    0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5968    2.4566    1.3706 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  2  0  0  0
  2  3  2  0  0  0
  1  2  1  0  0  0
  3  4  1  0  0  0
  5  1  1  0  0  0
  2  6  1  0  0  0
  4  7  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 12  7  1  0  0  0
  1 13  1  0  0  0
 13 14  1  0  0  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  1  14
M  SBL   1  1  15
M  SMT   1 O
M  SBV   1 15   -8.3875   16.4044
M  END
>  <MOL_ID>
molbank-2005-M427-s001-mod

>  <DOI>
10.3390/M427

$$$$

File : molbank-2005-M426-s001.mol

 19 21  0  0  0  0  0  0  0  0999 V2000
    0.7214   -0.6139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8081    0.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0572    0.5389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4936   -0.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0831   -0.7842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5236    0.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3147    0.0153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2382    0.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9532    0.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9544    1.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2346    1.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5225    1.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6472    0.7718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4676    0.8591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9544    0.1911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6151   -0.5664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7957   -0.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4332   -1.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -1.8525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  2  0  0  0
  2  3  2  0  0  0
  1  2  1  0  0  0
  3  4  1  0  0  0
  5  1  1  0  0  0
  2  6  1  0  0  0
  4  7  1  0  0  0
  6  8  2  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 12  6  1  0  0  0
  7 13  2  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 17  7  1  0  0  0
  1 18  1  0  0  0
 18 19  1  0  0  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  1  19
M  SBL   1  1  21
M  SMT   1 O
M  SBV   1 21   -9.0891   15.8807
M  END
>  <MOL_ID>
molbank-2005-M426-s001

>  <DOI>
10.3390/M426

$$$$

File : molbank-2005-M426-s001-mod.mol

 19 21  0  0  0  0  0  0  0  0999 V2000
   -0.0368    1.3245    0.0793 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0247   -0.0280   -0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3425   -0.3767   -0.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1025    0.7971    0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2748    1.8131    0.1297 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1285   -0.9498   -0.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5846    0.8779    0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9750   -2.1988   -0.7894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0540   -3.0537   -0.8827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2862   -2.6744   -0.3809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4449   -1.4368    0.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3721   -0.5755    0.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2175    2.1106    0.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5960    2.1800    0.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3489    1.0285    0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7257   -0.1979   -0.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3479   -0.2794   -0.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2592    2.1257    0.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6514    2.2287    1.5487 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  2  0  0  0
  2  3  2  0  0  0
  1  2  1  0  0  0
  3  4  1  0  0  0
  5  1  1  0  0  0
  2  6  1  0  0  0
  4  7  1  0  0  0
  6  8  2  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 12  6  1  0  0  0
  7 13  2  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 17  7  1  0  0  0
  1 18  1  0  0  0
 18 19  1  0  0  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  1  19
M  SBL   1  1  21
M  SMT   1 O
M  SBV   1 21   -9.0891   15.8807
M  END
>  <MOL_ID>
molbank-2005-M426-s001-mod

>  <DOI>
10.3390/M426

$$$$

File : molbank-2005-M425-s001.mol

 25 26  0  0  0  0  0  0  0  0999 V2000
    0.9104   -0.8230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5797   -0.3406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3229    0.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4979    0.4477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2411   -0.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8910    2.5436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8921    1.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1773    1.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4609    1.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4638    2.5472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1792    2.9564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1854   -0.3439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9021   -0.7522    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4729   -0.7564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9062    1.0353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9021    1.8602    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6187    1.4519    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3146    0.3228    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4979   -1.5314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3229   -1.5314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7354   -2.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5562   -2.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6187   -0.3397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9687   -2.9564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1775    0.4784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  2  0  0  0
  2  3  2  0  0  0
  1  2  1  0  0  0
  3  4  1  0  0  0
  5  1  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 11  6  1  0  0  0
 12 13  1  0  0  0
 12 14  2  0  0  0
 14  5  1  0  0  0
  3 15  1  0  0  0
 15 16  1  0  0  0
 15 17  1  0  0  0
 15 18  1  0  0  0
  1 19  1  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 21 22  1  0  0  0
 13 23  1  0  0  0
 22 24  1  0  0  0
  8 25  1  0  0  0
 12 25  1  0  0  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  1  24
M  SBL   1  1  24
M  SMT   1 O
M  SBV   1 24  -10.5145   16.7267
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  1  25
M  SBL   2  2  25  26
M  SMT   2 N
M  SBV   2 25  -10.1022   16.6142
M  SBV   2 26  -10.0941   18.2615
M  END
>  <MOL_ID>
molbank-2005-M425-s001

>  <DOI>
10.3390/M425

$$$$

File : molbank-2005-M425-s001-mod.mol

 25 26  0  0  0  0  0  0  0  0999 V2000
    0.1097    1.2252    0.1558 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2076   -0.1595    0.3683 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4794   -0.4528    0.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1968    0.6569    0.2519 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3877    1.6902    0.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1249    4.1567    0.7976 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7864    3.8171    0.8160 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3465    2.6957    0.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2551    1.9195   -0.5835 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5922    2.2647   -0.5978 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0269    3.3815    0.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0332    3.3185   -0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5006    5.0158   -0.0838 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7630    2.9803   -0.1058 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0468   -1.8323    0.6333 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5439   -2.3256   -0.5778 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0826   -1.7697    1.5717 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0407   -2.6821    1.1052 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1201    2.0104    0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5606    2.5022    1.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8450    3.3222    1.2682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2856    3.8140    2.6484 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8731    5.7818   -0.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4852    4.5800    2.5206 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9919    2.3487    0.1414 N   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  2  0  0  0
  2  3  2  0  0  0
  1  2  1  0  0  0
  3  4  1  0  0  0
  5  1  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 11  6  1  0  0  0
 12 13  1  0  0  0
 12 14  2  0  0  0
 14  5  1  0  0  0
  3 15  1  0  0  0
 15 16  1  0  0  0
 15 17  1  0  0  0
 15 18  1  0  0  0
  1 19  1  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 21 22  1  0  0  0
 13 23  1  0  0  0
 22 24  1  0  0  0
  8 25  1  0  0  0
 12 25  1  0  0  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  1  24
M  SBL   1  1  24
M  SMT   1 O
M  SBV   1 24  -10.5145   16.7267
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  1  25
M  SBL   2  2  25  26
M  SMT   2 N
M  SBV   2 25  -10.1022   16.6142
M  SBV   2 26  -10.0941   18.2615
M  END
>  <MOL_ID>
molbank-2005-M425-s001-mod

>  <DOI>
10.3390/M425

$$$$

File : molbank-2005-M424-s001.mol

 18 20  0  0  0  0  0  0  0  0999 V2000
   -1.6452   -1.0671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8182   -1.0682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6489    0.3597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0579   -0.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8186    0.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4090   -0.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4144    1.0741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4076    1.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8291    0.3569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4122   -0.3550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8202   -1.0699    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6450   -1.0741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0600   -0.3574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6497    0.3545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8885   -0.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7173   -0.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8885   -0.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7173   -0.3498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  6  1  0  0  0
  5  3  1  0  0  0
  3  4  2  0  0  0
  4  1  1  0  0  0
  5  6  1  0  0  0
  6 10  2  0  0  0
  9  7  2  0  0  0
  7  8  1  0  0  0
  8  5  2  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 14  9  1  0  0  0
 13 15  1  0  0  0
 15 16  3  0  0  0
  4 17  1  0  0  0
 17 18  3  0  0  0
M  END
>  <MOL_ID>
molbank-2005-M424-s001

>  <DOI>
10.3390/M424

$$$$

File : molbank-2005-M424-s001-mod.mol

 18 20  0  0  0  0  0  0  0  0999 V2000
   -0.0157    1.3071    0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3961    1.3883   -0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1729    2.0523    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3854   -0.0142   -0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1432   -0.6888   -0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5935   -2.0969   -0.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5937   -0.7482   -0.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3852   -2.8309   -0.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1431   -2.1562   -0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0019   -2.8408   -0.0141 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0162   -4.1520   -0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1723   -4.8973   -0.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3956   -4.2334   -0.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1273   -6.3286   -0.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0903   -7.5020   -0.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1281    3.4836    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0914    4.6570    0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  6  1  0  0  0
  5  3  1  0  0  0
  3  4  2  0  0  0
  4  1  1  0  0  0
  5  6  1  0  0  0
  6 10  2  0  0  0
  9  7  2  0  0  0
  7  8  1  0  0  0
  8  5  2  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 14  9  1  0  0  0
 13 15  1  0  0  0
 15 16  3  0  0  0
  4 17  1  0  0  0
 17 18  3  0  0  0
M  END
>  <MOL_ID>
molbank-2005-M424-s001-mod

>  <DOI>
10.3390/M424

$$$$

File : molbank-2005-M423-s001.mol

 26 28  0  0  0  0  0  0  0  0999 V2000
   -1.6384   -1.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8148   -1.0096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6420    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0493   -0.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8152    0.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4073   -0.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4127    1.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4059    1.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8257    0.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4105   -0.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8168   -1.0113    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6382   -1.0155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0515   -0.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6428    0.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8765   -0.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7019   -0.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8765   -0.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7019   -0.2942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5273   -0.2900    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    4.5273   -0.2983    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    5.3527   -0.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5232    0.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5232   -1.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5315    0.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3527   -0.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5315   -1.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  6  1  0  0  0
  5  3  1  0  0  0
  3  4  2  0  0  0
  4  1  1  0  0  0
  5  6  1  0  0  0
  6 10  2  0  0  0
  9  7  2  0  0  0
  7  8  1  0  0  0
  8  5  2  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 14  9  1  0  0  0
 13 15  1  0  0  0
 15 16  3  0  0  0
  4 17  1  0  0  0
 17 18  3  0  0  0
 18 19  1  0  0  0
 16 20  1  0  0  0
 20 21  1  0  0  0
 20 22  1  0  0  0
 20 23  1  0  0  0
 19 24  1  0  0  0
 19 25  1  0  0  0
 19 26  1  0  0  0
M  END
>  <MOL_ID>
molbank-2005-M423-s001

>  <DOI>
10.3390/M423

$$$$

File : molbank-2005-M423-s001-mod.mol

 26 28  0  0  0  0  0  0  0  0999 V2000
   -0.0157    1.3071    0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3961    1.3883   -0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1729    2.0523    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3854   -0.0142   -0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1432   -0.6888   -0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5935   -2.0969   -0.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5937   -0.7482   -0.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3852   -2.8309   -0.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1431   -2.1562   -0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0019   -2.8408   -0.0141 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0162   -4.1520   -0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1723   -4.8973   -0.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3956   -4.2334   -0.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1273   -6.3286   -0.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0903   -7.5020   -0.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1281    3.4836    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0914    4.6570    0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0320    6.5561    0.0261 Si  0  0  0  0  0  0  0  0  0  0  0  0
    1.0306   -9.4010   -0.0604 Si  0  0  0  0  0  0  0  0  0  0  0  0
    2.7665  -10.0769   -0.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1479  -10.0024    1.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1186   -9.9859   -1.5760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7430    7.1217    0.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9051    7.1966    1.5421 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8754    7.2120   -1.5000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  6  1  0  0  0
  5  3  1  0  0  0
  3  4  2  0  0  0
  4  1  1  0  0  0
  5  6  1  0  0  0
  6 10  2  0  0  0
  9  7  2  0  0  0
  7  8  1  0  0  0
  8  5  2  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 14  9  1  0  0  0
 13 15  1  0  0  0
 15 16  3  0  0  0
  4 17  1  0  0  0
 17 18  3  0  0  0
 18 19  1  0  0  0
 16 20  1  0  0  0
 20 21  1  0  0  0
 20 22  1  0  0  0
 20 23  1  0  0  0
 19 24  1  0  0  0
 19 25  1  0  0  0
 19 26  1  0  0  0
M  END
>  <MOL_ID>
molbank-2005-M423-s001-mod

>  <DOI>
10.3390/M423

$$$$

File : molbank-2005-M422-s001.mol

 35 38  0  0  0  0  0  0  0  0999 V2000
   -5.3587   -0.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5324   -0.7136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3623    0.7130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7710   -0.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5328    0.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1235    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3009    1.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1222    1.4257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8865    0.7102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3031   -0.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8954   -0.7153    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0714   -0.7195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6567   -0.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0667    0.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8290    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0009    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8273    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2394   -0.7195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0668   -0.7199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4817   -0.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0632    0.7174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2372    0.7142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3098   -0.0010    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.4710    1.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2949    1.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8231   -1.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0009   -1.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7090    2.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5329    2.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9470    2.8650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7710    2.8650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4149   -2.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2389   -2.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6530   -2.8650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4769   -2.8650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  6  1  0  0  0
  5  3  1  0  0  0
  3  4  2  0  0  0
  4  1  1  0  0  0
  5  6  1  0  0  0
  6 10  2  0  0  0
  9  7  2  0  0  0
  7  8  1  0  0  0
  8  5  2  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 14  9  1  0  0  0
 13 15  1  0  0  0
 15 16  3  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 22 17  1  0  0  0
 20 23  1  0  0  0
 21 24  1  0  0  0
 24 25  1  0  0  0
 18 26  1  0  0  0
 26 27  1  0  0  0
 25 28  1  0  0  0
 28 29  1  0  0  0
 29 30  1  0  0  0
 30 31  1  0  0  0
 27 32  1  0  0  0
 32 33  1  0  0  0
 33 34  1  0  0  0
 34 35  1  0  0  0
M  END
>  <MOL_ID>
molbank-2005-M422-s001

>  <DOI>
10.3390/M422

$$$$

File : molbank-2005-M422-s001-mod.mol

 35 38  0  0  0  0  0  0  0  0999 V2000
   -0.0157    1.3097    0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3696    1.4139   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1592    2.0524    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3801    0.0091   -0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1472   -0.6805   -0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6128   -2.0582   -0.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5966   -0.7094   -0.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4137   -2.8073   -0.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1634   -2.1478   -0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0302   -2.8457   -0.0144 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0263   -4.1565   -0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2248   -4.8892   -0.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4416   -4.2092   -0.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1968   -6.3209   -0.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1737   -7.4946   -0.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1456   -8.9263   -0.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3398   -9.6518   -0.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3052  -11.0305   -0.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0913  -11.6957   -0.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0959  -10.9833   -0.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0763   -9.6047   -0.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0502  -13.7903   -0.0852 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4125  -11.7165   -0.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7496  -12.1753   -1.4702 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6624   -8.9293   -0.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0638   -8.5819    1.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0862  -12.9197   -1.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4233  -13.3785   -2.8820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7600  -14.1229   -2.8737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0971  -14.5817   -4.2938 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4065   -7.8484    1.3418 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8079   -7.5010    2.7767 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1506   -6.7675    2.7673 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5521   -6.4201    4.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  6  1  0  0  0
  5  3  1  0  0  0
  3  4  2  0  0  0
  4  1  1  0  0  0
  5  6  1  0  0  0
  6 10  2  0  0  0
  9  7  2  0  0  0
  7  8  1  0  0  0
  8  5  2  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 14  9  1  0  0  0
 13 15  1  0  0  0
 15 16  3  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 22 17  1  0  0  0
 20 23  1  0  0  0
 21 24  1  0  0  0
 24 25  1  0  0  0
 18 26  1  0  0  0
 26 27  1  0  0  0
 25 28  1  0  0  0
 28 29  1  0  0  0
 29 30  1  0  0  0
 30 31  1  0  0  0
 27 32  1  0  0  0
 32 33  1  0  0  0
 33 34  1  0  0  0
 34 35  1  0  0  0
M  END
>  <MOL_ID>
molbank-2005-M422-s001-mod

>  <DOI>
10.3390/M422

$$$$

File : molbank-2005-M421-s001.mol

 27 30  0  0  0  0  0  0  0  0999 V2000
   -4.1281   -0.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3018   -0.7136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1318    0.7130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5404   -0.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3023    0.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8930    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0703    1.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8916    1.4257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6560    0.7102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0725   -0.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6649   -0.7153    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8408   -0.7195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4262   -0.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8362    0.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4016    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2297    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0578    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4700   -0.7195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2974   -0.7199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7123   -0.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2938    0.7174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4678    0.7142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5404   -0.0010    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.7015    1.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5255    1.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0536   -1.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2297   -1.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  6  1  0  0  0
  5  3  1  0  0  0
  3  4  2  0  0  0
  4  1  1  0  0  0
  5  6  1  0  0  0
  6 10  2  0  0  0
  9  7  2  0  0  0
  7  8  1  0  0  0
  8  5  2  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 14  9  1  0  0  0
 13 15  1  0  0  0
 15 16  3  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 22 17  1  0  0  0
 20 23  1  0  0  0
 21 24  1  0  0  0
 24 25  1  0  0  0
 18 26  1  0  0  0
 26 27  1  0  0  0
M  END
>  <MOL_ID>
molbank-2005-M421-s001

>  <DOI>
10.3390/M421

$$$$

File : molbank-2005-M421-s001-mod.mol

 27 30  0  0  0  0  0  0  0  0999 V2000
   -0.0157    1.3097    0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3696    1.4139   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1592    2.0524    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3801    0.0091   -0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1472   -0.6805   -0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6128   -2.0582   -0.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5966   -0.7094   -0.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4137   -2.8073   -0.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1634   -2.1478   -0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0302   -2.8457   -0.0144 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0263   -4.1565   -0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2248   -4.8892   -0.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4416   -4.2092   -0.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1968   -6.3209   -0.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1737   -7.4946   -0.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1456   -8.9263   -0.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3398   -9.6518   -0.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3052  -11.0305   -0.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0913  -11.6957   -0.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0959  -10.9833   -0.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0763   -9.6047   -0.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0502  -13.7903   -0.0852 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4125  -11.7165   -0.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7496  -12.1753   -1.4702 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6624   -8.9293   -0.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0638   -8.5819    1.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  6  1  0  0  0
  5  3  1  0  0  0
  3  4  2  0  0  0
  4  1  1  0  0  0
  5  6  1  0  0  0
  6 10  2  0  0  0
  9  7  2  0  0  0
  7  8  1  0  0  0
  8  5  2  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 14  9  1  0  0  0
 13 15  1  0  0  0
 15 16  3  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 22 17  1  0  0  0
 20 23  1  0  0  0
 21 24  1  0  0  0
 24 25  1  0  0  0
 18 26  1  0  0  0
 26 27  1  0  0  0
M  END
>  <MOL_ID>
molbank-2005-M421-s001-mod

>  <DOI>
10.3390/M421

$$$$

File : molbank-2005-M420-s001.mol

 29 32  0  0  0  0  0  0  0  0999 V2000
   -4.3256   -0.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4993   -0.7136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3293    0.7130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7379   -0.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4998    0.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0905    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2678    1.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0891    1.4257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8534    0.7102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2700   -0.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8623   -0.7153    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0383   -0.7195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6236   -0.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0337    0.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2041   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0322   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8603   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2725   -0.7195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0999   -0.7199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5148   -0.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0963    0.7174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2703    0.7142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3429   -0.0010    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.5041    1.4346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3280    1.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7379    2.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8561   -1.4346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0322   -1.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6181   -2.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  6  1  0  0  0
  5  3  1  0  0  0
  3  4  2  0  0  0
  4  1  1  0  0  0
  5  6  1  0  0  0
  6 10  2  0  0  0
  9  7  2  0  0  0
  7  8  1  0  0  0
  8  5  2  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 14  9  1  0  0  0
 13 15  1  0  0  0
 15 16  3  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 22 17  1  0  0  0
 20 23  1  0  0  0
 21 24  1  0  0  0
 24 25  1  0  0  0
 25 26  1  0  0  0
 18 27  1  0  0  0
 27 28  1  0  0  0
 28 29  1  0  0  0
M  END
>  <MOL_ID>
molbank-2005-M420-s001

>  <DOI>
10.3390/M420

$$$$

File : molbank-2005-M420-s001-mod.mol

 29 32  0  0  0  0  0  0  0  0999 V2000
   -0.0157    1.3097    0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3696    1.4139   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1592    2.0525    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3801    0.0092   -0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1472   -0.6805   -0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6129   -2.0582   -0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5966   -0.7093   -0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4137   -2.8072   -0.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1634   -2.1477   -0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0302   -2.8456   -0.0144 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0263   -4.1564   -0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2249   -4.8892   -0.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4418   -4.2091   -0.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1968   -6.3209   -0.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1738   -7.4946   -0.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1457   -8.9263   -0.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3437   -9.6542   -0.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3085  -11.0384   -0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0959  -11.7025   -0.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0954  -10.9875   -0.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0759   -9.6047   -0.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0545  -13.7970   -0.0834 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2835  -11.6492   -0.0489 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4697  -10.8525   -0.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6973  -11.7656   -0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5363   -9.0030   -0.0832 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7158   -9.8096   -0.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9510   -8.9068   -0.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  6  1  0  0  0
  5  3  1  0  0  0
  3  4  2  0  0  0
  4  1  1  0  0  0
  5  6  1  0  0  0
  6 10  2  0  0  0
  9  7  2  0  0  0
  7  8  1  0  0  0
  8  5  2  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 14  9  1  0  0  0
 13 15  1  0  0  0
 15 16  3  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 22 17  1  0  0  0
 20 23  1  0  0  0
 21 24  1  0  0  0
 24 25  1  0  0  0
 25 26  1  0  0  0
 18 27  1  0  0  0
 27 28  1  0  0  0
 28 29  1  0  0  0
M  END
>  <MOL_ID>
molbank-2005-M420-s001-mod

>  <DOI>
10.3390/M420

$$$$

File : molbank-2005-M419-s001.mol

 33 36  0  0  0  0  0  0  0  0999 V2000
   -4.9452   -0.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1184   -0.7140    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9488    0.7134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3577   -0.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1189    0.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7094    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8862    1.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7080    1.4264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4717    0.7106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8884   -0.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4806   -0.7157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6561   -0.7199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2412   -0.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6515    0.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4131    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4155    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2441    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6565   -0.7199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4843   -0.7203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8994   -0.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4807    0.7178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6542    0.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7280   -0.0010    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.8887    1.4354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7131    1.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1232    2.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9476    2.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3577    2.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2399   -1.4354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4155   -1.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0012   -2.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8232   -2.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -2.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  6  1  0  0  0
  5  3  1  0  0  0
  3  4  2  0  0  0
  4  1  1  0  0  0
  5  6  1  0  0  0
  6 10  2  0  0  0
  9  7  2  0  0  0
  7  8  1  0  0  0
  8  5  2  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 14  9  1  0  0  0
 13 15  1  0  0  0
 15 16  3  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 22 17  1  0  0  0
 20 23  1  0  0  0
 21 24  1  0  0  0
 24 25  1  0  0  0
 25 26  1  0  0  0
 26 27  1  0  0  0
 27 28  1  0  0  0
 18 29  1  0  0  0
 29 30  1  0  0  0
 30 31  1  0  0  0
 31 32  1  0  0  0
 32 33  1  0  0  0
M  END
>  <MOL_ID>
molbank-2005-M419-s001

>  <DOI>
10.3390/M419

$$$$

File : molbank-2005-M419-s001-mod.mol

 33 36  0  0  0  0  0  0  0  0999 V2000
   -0.0157    1.3097    0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3696    1.4139   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1592    2.0525    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3801    0.0092   -0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1472   -0.6805   -0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6129   -2.0582   -0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5966   -0.7093   -0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4137   -2.8072   -0.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1634   -2.1477   -0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0302   -2.8456   -0.0144 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0263   -4.1564   -0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2249   -4.8892   -0.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4418   -4.2091   -0.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1968   -6.3209   -0.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1738   -7.4946   -0.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1457   -8.9263   -0.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3437   -9.6542   -0.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3085  -11.0384   -0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0959  -11.7025   -0.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0954  -10.9875   -0.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0759   -9.6047   -0.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0545  -13.7970   -0.0834 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2835  -11.6492   -0.0489 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4697  -10.8525   -0.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6973  -11.7656   -0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9673  -10.9126   -0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1949  -11.8258   -0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5363   -9.0030   -0.0832 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7158   -9.8096   -0.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9510   -8.9068   -0.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2138   -9.7704   -0.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4490   -8.8676   -0.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  6  1  0  0  0
  5  3  1  0  0  0
  3  4  2  0  0  0
  4  1  1  0  0  0
  5  6  1  0  0  0
  6 10  2  0  0  0
  9  7  2  0  0  0
  7  8  1  0  0  0
  8  5  2  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 14  9  1  0  0  0
 13 15  1  0  0  0
 15 16  3  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 22 17  1  0  0  0
 20 23  1  0  0  0
 21 24  1  0  0  0
 24 25  1  0  0  0
 25 26  1  0  0  0
 26 27  1  0  0  0
 27 28  1  0  0  0
 18 29  1  0  0  0
 29 30  1  0  0  0
 30 31  1  0  0  0
 31 32  1  0  0  0
 32 33  1  0  0  0
M  END
>  <MOL_ID>
molbank-2005-M419-s001-mod

>  <DOI>
10.3390/M419

$$$$

File : molbank-2005-M418-s001.mol

 37 40  0  0  0  0  0  0  0  0999 V2000
   -5.5640   -0.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7370   -0.7142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5676    0.7136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9766   -0.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7374    0.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3278    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5044    1.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3264    1.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0898    0.7108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5067   -0.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0987   -0.7159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2740   -0.7201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8590   -0.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2693    0.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0306   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2018   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6270   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0395   -0.7201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8676   -0.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2828   -0.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8639    0.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0373    0.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1116   -0.0010    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.2721    1.4358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0967    1.4358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5069    2.1515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3315    2.1515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7417    2.8673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5663    2.8673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9766    3.5831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6228   -1.4358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2018   -1.4358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6162   -2.1515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4408   -2.1515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8552   -2.8673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6798   -2.8673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0942   -3.5831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  6  1  0  0  0
  5  3  1  0  0  0
  3  4  2  0  0  0
  4  1  1  0  0  0
  5  6  1  0  0  0
  6 10  2  0  0  0
  9  7  2  0  0  0
  7  8  1  0  0  0
  8  5  2  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 14  9  1  0  0  0
 13 15  1  0  0  0
 15 16  3  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 22 17  1  0  0  0
 20 23  1  0  0  0
 21 24  1  0  0  0
 24 25  1  0  0  0
 25 26  1  0  0  0
 26 27  1  0  0  0
 27 28  1  0  0  0
 28 29  1  0  0  0
 29 30  1  0  0  0
 18 31  1  0  0  0
 31 32  1  0  0  0
 32 33  1  0  0  0
 33 34  1  0  0  0
 34 35  1  0  0  0
 35 36  1  0  0  0
 36 37  1  0  0  0
M  END
>  <MOL_ID>
molbank-2005-M418-s001

>  <DOI>
10.3390/M418

$$$$

File : molbank-2005-M418-s001-mod.mol

 37 40  0  0  0  0  0  0  0  0999 V2000
   -0.0157    1.3097    0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3696    1.4139   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1592    2.0525    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3801    0.0092   -0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1472   -0.6805   -0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6129   -2.0582   -0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5966   -0.7093   -0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4137   -2.8072   -0.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1634   -2.1477   -0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0302   -2.8456   -0.0144 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0263   -4.1564   -0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2249   -4.8892   -0.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4418   -4.2091   -0.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1968   -6.3209   -0.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1738   -7.4946   -0.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1457   -8.9263   -0.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3437   -9.6542   -0.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3085  -11.0384   -0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0959  -11.7025   -0.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0954  -10.9875   -0.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0759   -9.6047   -0.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0545  -13.7970   -0.0834 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2835  -11.6492   -0.0489 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4697  -10.8525   -0.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6973  -11.7656   -0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9673  -10.9126   -0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1949  -11.8258   -0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4649  -10.9728    0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6925  -11.8859    0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5363   -9.0030   -0.0832 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7158   -9.8096   -0.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9510   -8.9068   -0.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2138   -9.7704   -0.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4490   -8.8676   -0.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7119   -9.7312   -0.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9471   -8.8284   -0.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  6  1  0  0  0
  5  3  1  0  0  0
  3  4  2  0  0  0
  4  1  1  0  0  0
  5  6  1  0  0  0
  6 10  2  0  0  0
  9  7  2  0  0  0
  7  8  1  0  0  0
  8  5  2  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 14  9  1  0  0  0
 13 15  1  0  0  0
 15 16  3  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 22 17  1  0  0  0
 20 23  1  0  0  0
 21 24  1  0  0  0
 24 25  1  0  0  0
 25 26  1  0  0  0
 26 27  1  0  0  0
 27 28  1  0  0  0
 28 29  1  0  0  0
 29 30  1  0  0  0
 18 31  1  0  0  0
 31 32  1  0  0  0
 32 33  1  0  0  0
 33 34  1  0  0  0
 34 35  1  0  0  0
 35 36  1  0  0  0
 36 37  1  0  0  0
M  END
>  <MOL_ID>
molbank-2005-M418-s001-mod

>  <DOI>
10.3390/M418

$$$$

File : molbank-2005-M417-s001.mol

 49 52  0  0  0  0  0  0  0  0999 V2000
   -6.9968   -0.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1697   -0.7163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0004    0.7115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4093   -0.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1702    0.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7606   -0.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9372    1.4258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7592    1.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5226    0.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9394   -0.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5315   -0.7180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7068   -0.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2918   -0.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7021    0.7063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4634   -0.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6346   -0.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8058   -0.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3933   -0.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4348   -0.7225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8500   -0.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4312    0.7159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3955    0.7127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6788   -0.0031    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.8393    1.4337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6639    1.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0741    2.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8987    2.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3089    2.8652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1336    2.8652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5438    3.5810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3684    3.5810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7786    4.2968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6032    4.2968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0134    5.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8381    5.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8100   -1.4378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6346   -1.4378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0490   -2.1536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8736   -2.1536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2880   -2.8694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1126   -2.8694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5270   -3.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3516   -3.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7660   -4.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5907   -4.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0051   -5.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8297   -5.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2483   -5.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2483    5.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  6  1  0  0  0
  5  3  1  0  0  0
  3  4  2  0  0  0
  4  1  1  0  0  0
  5  6  1  0  0  0
  6 10  2  0  0  0
  9  7  2  0  0  0
  7  8  1  0  0  0
  8  5  2  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 14  9  1  0  0  0
 13 15  1  0  0  0
 15 16  3  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 22 17  1  0  0  0
 20 23  1  0  0  0
 21 24  1  0  0  0
 24 25  1  0  0  0
 25 26  1  0  0  0
 26 27  1  0  0  0
 27 28  1  0  0  0
 28 29  1  0  0  0
 29 30  1  0  0  0
 30 31  1  0  0  0
 31 32  1  0  0  0
 32 33  1  0  0  0
 33 34  1  0  0  0
 34 35  1  0  0  0
 18 36  1  0  0  0
 36 37  1  0  0  0
 37 38  1  0  0  0
 38 39  1  0  0  0
 39 40  1  0  0  0
 40 41  1  0  0  0
 41 42  1  0  0  0
 42 43  1  0  0  0
 43 44  1  0  0  0
 44 45  1  0  0  0
 45 46  1  0  0  0
 46 47  1  0  0  0
 47 48  1  0  0  0
 35 49  1  0  0  0
M  END
>  <MOL_ID>
molbank-2005-M417-s001

>  <DOI>
10.3390/M417

$$$$

File : molbank-2005-M417-s001-mod.mol

 49 52  0  0  0  0  0  0  0  0999 V2000
   -0.0157    1.3097    0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3696    1.4139   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1592    2.0525    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3801    0.0092   -0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1472   -0.6805   -0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6129   -2.0582   -0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5966   -0.7093   -0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4137   -2.8072   -0.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1634   -2.1477   -0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0302   -2.8456   -0.0144 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0263   -4.1564   -0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2249   -4.8892   -0.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4418   -4.2091   -0.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1968   -6.3209   -0.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1738   -7.4946   -0.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1457   -8.9263   -0.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3437   -9.6542   -0.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3085  -11.0384   -0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0959  -11.7025   -0.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0954  -10.9875   -0.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0759   -9.6047   -0.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0545  -13.7970   -0.0834 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2835  -11.6492   -0.0489 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4697  -10.8525   -0.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6973  -11.7656   -0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9673  -10.9126   -0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1949  -11.8258   -0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4649  -10.9728    0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6925  -11.8859    0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9626  -11.0329    0.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1902  -11.9461    0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4602  -11.0931    0.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6878  -12.0063    0.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9579  -11.1533    0.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5363   -9.0030   -0.0832 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7158   -9.8096   -0.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9510   -8.9068   -0.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2138   -9.7704   -0.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4490   -8.8676   -0.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7119   -9.7312   -0.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9471   -8.8284   -0.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2099   -9.6921   -0.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4451   -8.7892   -0.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7080   -9.6529   -0.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9432   -8.7500   -0.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2060   -9.6137   -0.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4412   -8.7108   -0.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1854  -12.0664    0.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  6  1  0  0  0
  5  3  1  0  0  0
  3  4  2  0  0  0
  4  1  1  0  0  0
  5  6  1  0  0  0
  6 10  2  0  0  0
  9  7  2  0  0  0
  7  8  1  0  0  0
  8  5  2  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 14  9  1  0  0  0
 13 15  1  0  0  0
 15 16  3  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 22 17  1  0  0  0
 20 23  1  0  0  0
 21 24  1  0  0  0
 24 25  1  0  0  0
 25 26  1  0  0  0
 26 27  1  0  0  0
 27 28  1  0  0  0
 28 29  1  0  0  0
 29 30  1  0  0  0
 30 31  1  0  0  0
 31 32  1  0  0  0
 32 33  1  0  0  0
 33 34  1  0  0  0
 34 35  1  0  0  0
 18 36  1  0  0  0
 36 37  1  0  0  0
 37 38  1  0  0  0
 38 39  1  0  0  0
 39 40  1  0  0  0
 40 41  1  0  0  0
 41 42  1  0  0  0
 42 43  1  0  0  0
 43 44  1  0  0  0
 44 45  1  0  0  0
 45 46  1  0  0  0
 46 47  1  0  0  0
 47 48  1  0  0  0
 35 49  1  0  0  0
M  END
>  <MOL_ID>
molbank-2005-M417-s001-mod

>  <DOI>
10.3390/M417

$$$$

File : molbank-2005-M416-s001.mol

 47 50  0  0  0  0  0  0  0  0999 V2000
   -7.0009   -0.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1739   -0.7142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0046    0.7136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4135   -0.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1744    0.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7648    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9414    1.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7634    1.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5268    0.7108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9436   -0.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5357   -0.7159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7110   -0.7201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2960   -0.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7063    0.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4676    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6388    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8100    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3974   -0.7201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4306   -0.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8458   -0.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4270    0.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3997    0.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6746   -0.0010    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.8351    1.4358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6597    1.4358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0699    2.1515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8945    2.1515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3048    2.8673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1294    2.8673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5396    3.5831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3642    3.5831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7744    4.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5990    4.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0093    5.0147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8339    5.0147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8142   -1.4358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6388   -1.4358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0532   -2.1515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8778   -2.1515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2922   -2.8673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1168   -2.8673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5312   -3.5831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3558   -3.5831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7702   -4.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5949   -4.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0093   -5.0147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8339   -5.0147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  6  1  0  0  0
  5  3  1  0  0  0
  3  4  2  0  0  0
  4  1  1  0  0  0
  5  6  1  0  0  0
  6 10  2  0  0  0
  9  7  2  0  0  0
  7  8  1  0  0  0
  8  5  2  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 14  9  1  0  0  0
 13 15  1  0  0  0
 15 16  3  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 22 17  1  0  0  0
 20 23  1  0  0  0
 21 24  1  0  0  0
 24 25  1  0  0  0
 25 26  1  0  0  0
 26 27  1  0  0  0
 27 28  1  0  0  0
 28 29  1  0  0  0
 29 30  1  0  0  0
 30 31  1  0  0  0
 31 32  1  0  0  0
 32 33  1  0  0  0
 33 34  1  0  0  0
 34 35  1  0  0  0
 18 36  1  0  0  0
 36 37  1  0  0  0
 37 38  1  0  0  0
 38 39  1  0  0  0
 39 40  1  0  0  0
 40 41  1  0  0  0
 41 42  1  0  0  0
 42 43  1  0  0  0
 43 44  1  0  0  0
 44 45  1  0  0  0
 45 46  1  0  0  0
 46 47  1  0  0  0
M  END
>  <MOL_ID>
molbank-2005-M416-s001

>  <DOI>
10.3390/M416

$$$$

File : molbank-2005-M416-s001-mod.mol

 47 50  0  0  0  0  0  0  0  0999 V2000
   -0.0157    1.3097    0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3696    1.4139   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1592    2.0524    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3801    0.0091   -0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1472   -0.6805   -0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6128   -2.0582   -0.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5966   -0.7094   -0.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4137   -2.8073   -0.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1634   -2.1478   -0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0302   -2.8457   -0.0144 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0263   -4.1565   -0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2248   -4.8892   -0.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4416   -4.2092   -0.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1968   -6.3209   -0.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1737   -7.4946   -0.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1456   -8.9263   -0.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3398   -9.6518   -0.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3052  -11.0305   -0.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0913  -11.6957   -0.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0959  -10.9833   -0.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0763   -9.6047   -0.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0502  -13.7903   -0.0852 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4125  -11.7165   -0.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7496  -12.1753   -1.4702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0862  -12.9197   -1.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4233  -13.3785   -2.8820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7600  -14.1229   -2.8737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0971  -14.5817   -4.2938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4338  -15.3261   -4.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7709  -15.7849   -5.7057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1075  -16.5293   -5.6974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4446  -16.9880   -7.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7813  -17.7325   -7.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1184  -18.1912   -8.5293 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6624   -8.9293   -0.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0638   -8.5819    1.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4065   -7.8484    1.3418 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8079   -7.5010    2.7767 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1506   -6.7675    2.7673 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5521   -6.4201    4.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8948   -5.6866    4.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2962   -5.3392    5.6277 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6389   -4.6057    5.6182 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0404   -4.2583    7.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3831   -3.5248    7.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7845   -3.1774    8.4787 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  6  1  0  0  0
  5  3  1  0  0  0
  3  4  2  0  0  0
  4  1  1  0  0  0
  5  6  1  0  0  0
  6 10  2  0  0  0
  9  7  2  0  0  0
  7  8  1  0  0  0
  8  5  2  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 14  9  1  0  0  0
 13 15  1  0  0  0
 15 16  3  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 22 17  1  0  0  0
 20 23  1  0  0  0
 21 24  1  0  0  0
 24 25  1  0  0  0
 25 26  1  0  0  0
 26 27  1  0  0  0
 27 28  1  0  0  0
 28 29  1  0  0  0
 29 30  1  0  0  0
 30 31  1  0  0  0
 31 32  1  0  0  0
 32 33  1  0  0  0
 33 34  1  0  0  0
 34 35  1  0  0  0
 18 36  1  0  0  0
 36 37  1  0  0  0
 37 38  1  0  0  0
 38 39  1  0  0  0
 39 40  1  0  0  0
 40 41  1  0  0  0
 41 42  1  0  0  0
 42 43  1  0  0  0
 43 44  1  0  0  0
 44 45  1  0  0  0
 45 46  1  0  0  0
 46 47  1  0  0  0
M  END
>  <MOL_ID>
molbank-2005-M416-s001-mod

>  <DOI>
10.3390/M416

$$$$

File : molbank-2005-M415-s002.mol

 33 36  0  0  0  0  0  0  0  0999 V2000
   -4.9452   -0.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1184   -0.7140    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9488    0.7134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3577   -0.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1189    0.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7094    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8862    1.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7080    1.4264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4717    0.7106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8884   -0.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4806   -0.7157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6561   -0.7199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2412   -0.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6515    0.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4131    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4155    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2441    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6565   -0.7199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4843   -0.7203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8994   -0.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4807    0.7178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6542    0.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7280   -0.0010    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.8887    1.4354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7131    1.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1232    2.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9476    2.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3577    2.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2399   -1.4354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4155   -1.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0012   -2.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8232   -2.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -2.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  6  1  0  0  0
  5  3  1  0  0  0
  3  4  2  0  0  0
  4  1  1  0  0  0
  5  6  1  0  0  0
  6 10  2  0  0  0
  9  7  2  0  0  0
  7  8  1  0  0  0
  8  5  2  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 14  9  1  0  0  0
 13 15  1  0  0  0
 15 16  3  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 22 17  1  0  0  0
 20 23  1  0  0  0
 21 24  1  0  0  0
 24 25  1  0  0  0
 25 26  1  0  0  0
 26 27  1  0  0  0
 27 28  1  0  0  0
 18 29  1  0  0  0
 29 30  1  0  0  0
 30 31  1  0  0  0
 31 32  1  0  0  0
 32 33  1  0  0  0
M  END
>  <MOL_ID>
molbank-2005-M415-s002

>  <DOI>
10.3390/M415

$$$$

File : molbank-2005-M415-s002-mod.mol

 33 36  0  0  0  0  0  0  0  0999 V2000
   -0.0157    1.3097    0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3696    1.4139   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1592    2.0525    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3801    0.0092   -0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1472   -0.6805   -0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6129   -2.0582   -0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5966   -0.7093   -0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4137   -2.8072   -0.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1634   -2.1477   -0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0302   -2.8456   -0.0144 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0263   -4.1564   -0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2249   -4.8892   -0.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4418   -4.2091   -0.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1968   -6.3209   -0.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1738   -7.4946   -0.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1457   -8.9263   -0.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3437   -9.6542   -0.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3085  -11.0384   -0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0959  -11.7025   -0.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0954  -10.9875   -0.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0759   -9.6047   -0.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0545  -13.7970   -0.0834 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2835  -11.6492   -0.0489 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4697  -10.8525   -0.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6973  -11.7656   -0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9673  -10.9126   -0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1949  -11.8258   -0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5363   -9.0030   -0.0832 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7158   -9.8096   -0.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9510   -8.9068   -0.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2138   -9.7704   -0.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4490   -8.8676   -0.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  6  1  0  0  0
  5  3  1  0  0  0
  3  4  2  0  0  0
  4  1  1  0  0  0
  5  6  1  0  0  0
  6 10  2  0  0  0
  9  7  2  0  0  0
  7  8  1  0  0  0
  8  5  2  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 14  9  1  0  0  0
 13 15  1  0  0  0
 15 16  3  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 22 17  1  0  0  0
 20 23  1  0  0  0
 21 24  1  0  0  0
 24 25  1  0  0  0
 25 26  1  0  0  0
 26 27  1  0  0  0
 27 28  1  0  0  0
 18 29  1  0  0  0
 29 30  1  0  0  0
 30 31  1  0  0  0
 31 32  1  0  0  0
 32 33  1  0  0  0
M  END
>  <MOL_ID>
molbank-2005-M415-s002-mod

>  <DOI>
10.3390/M415

$$$$

File : molbank-2005-M415-s001.mol

 20 22  0  0  0  0  0  0  0  0999 V2000
    4.8956   -5.1319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5078   -4.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5050   -4.0630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8938   -3.7122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2807   -4.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2780   -4.0693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6038   -3.8530    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    3.1897   -4.4274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6082   -4.9986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3919   -5.6731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3824   -3.1801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1223   -5.1292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7347   -4.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3492   -5.1256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9616   -4.7697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8555   -2.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6346   -1.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9405   -1.8355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4678   -2.3679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6913   -3.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  6  1  0  0  0  0
  9 10  1  0  0  0  0
  5  6  2  0  0  0  0
  7 11  1  0  0  0  0
  1  2  2  0  0  0  0
  2 12  1  0  0  0  0
  5  1  1  0  0  0  0
 12 13  1  0  0  0  0
  2  3  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  3  4  2  0  0  0  0
 11 16  2  0  0  0  0
  6  7  1  0  0  0  0
 16 17  1  0  0  0  0
  7  8  1  0  0  0  0
 17 18  2  0  0  0  0
  8  9  2  0  0  0  0
 18 19  1  0  0  0  0
  9  5  1  0  0  0  0
 19 20  2  0  0  0  0
 20 11  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2005-M415-s001

>  <DOI>
10.3390/M415

$$$$

File : molbank-2005-M415-s001-mod.mol

 20 22  0  0  0  0  0  0  0  0999 V2000
   -0.0158    1.3168    0.0093 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1471   -0.6785   -0.0125 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2893   -0.0815   -0.0202 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1426    1.9810    0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3467    1.2426   -0.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3664    2.1612   -0.0177 N   0  0  3  0  0  0  0  0  0  0  0  0
    2.7985    3.4413   -0.0050 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4989    3.3481    0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5354    4.5067    0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7360    1.8693   -0.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1701   -0.6847    0.0100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0919   -2.1115    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5042   -2.6998    0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1937   -2.3410   -1.2341 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6156    2.6908   -0.7242 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9657    2.4002   -0.7358 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4419    1.2926   -0.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5686    0.4725    0.6322 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181    0.7609    0.6524 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  6  1  0  0  0  0
  9 10  1  0  0  0  0
  5  6  2  0  0  0  0
  7 11  1  0  0  0  0
  1  2  2  0  0  0  0
  2 12  1  0  0  0  0
  5  1  1  0  0  0  0
 12 13  1  0  0  0  0
  2  3  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  3  4  2  0  0  0  0
 11 16  2  0  0  0  0
  6  7  1  0  0  0  0
 16 17  1  0  0  0  0
  7  8  1  0  0  0  0
 17 18  2  0  0  0  0
  8  9  2  0  0  0  0
 18 19  1  0  0  0  0
  9  5  1  0  0  0  0
 19 20  2  0  0  0  0
 20 11  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2005-M415-s001-mod

>  <DOI>
10.3390/M415

$$$$

File : molbank-2005-M414-s002.mol

 25 28  0  0  0  0  0  0  0  0999 V2000
    6.2370   -4.5958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8490   -4.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8490   -3.5333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2370   -3.1792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6250   -4.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6211   -3.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9463   -3.3182    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.5331   -3.8935    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9526   -4.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7374   -5.1391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7237   -2.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4626   -4.5955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0759   -4.2411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6895   -4.5949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3028   -4.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1940   -2.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9720   -1.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2776   -1.3036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8058   -1.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0304   -2.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9144   -4.5945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5272   -4.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5273   -3.5316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9094   -3.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2990   -3.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 12  1  0  0  0  0
  6  4  2  0  0  0  0
 12 13  1  0  0  0  0
  5  1  2  0  0  0  0
 13 14  2  0  0  0  0
  1  2  1  0  0  0  0
 14 15  1  0  0  0  0
  2  3  2  0  0  0  0
 11 16  2  0  0  0  0
  6  7  1  0  0  0  0
 16 17  1  0  0  0  0
  7  8  1  0  0  0  0
 17 18  2  0  0  0  0
  8  9  2  0  0  0  0
 18 19  1  0  0  0  0
  9  5  1  0  0  0  0
 19 20  2  0  0  0  0
 20 11  1  0  0  0  0
  3  4  1  0  0  0  0
 15 21  2  0  0  0  0
  9 10  1  0  0  0  0
 21 22  1  0  0  0  0
  5  6  1  0  0  0  0
 22 23  2  0  0  0  0
  7 11  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 15  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2005-M414-s002

>  <DOI>
10.3390/M414

$$$$

File : molbank-2005-M414-s002-mod.mol

 25 28  0  0  0  0  0  0  0  0999 V2000
   -0.0160    1.3306    0.0094 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1323    1.9886    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2964    1.3444   -0.0131 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3619    0.0573   -0.0207 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2508   -0.6652   -0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9785   -2.0105   -0.0180 N   0  0  3  0  0  0  0  0  0  0  0  0
   -0.4125   -2.1728   -0.0051 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9935   -1.0066    0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4812   -0.7668    0.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9265   -3.0411   -0.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1220    3.3752    0.0095 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3301    4.0847    0.0018 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3205    5.3826    0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5921    6.1294    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6800   -4.2235    0.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6144   -5.2403    0.6303 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7944   -5.0819   -0.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0430   -3.9056   -0.7564 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1125   -2.8853   -0.7389 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5856    7.5263    0.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7788    8.2182    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9802    7.5319   -0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9943    6.1483   -0.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8089    5.4432   -0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 12  1  0  0  0  0
  6  4  2  0  0  0  0
 12 13  1  0  0  0  0
  5  1  2  0  0  0  0
 13 14  2  0  0  0  0
  1  2  1  0  0  0  0
 14 15  1  0  0  0  0
  2  3  2  0  0  0  0
 11 16  2  0  0  0  0
  6  7  1  0  0  0  0
 16 17  1  0  0  0  0
  7  8  1  0  0  0  0
 17 18  2  0  0  0  0
  8  9  2  0  0  0  0
 18 19  1  0  0  0  0
  9  5  1  0  0  0  0
 19 20  2  0  0  0  0
 20 11  1  0  0  0  0
  3  4  1  0  0  0  0
 15 21  2  0  0  0  0
  9 10  1  0  0  0  0
 21 22  1  0  0  0  0
  5  6  1  0  0  0  0
 22 23  2  0  0  0  0
  7 11  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 15  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2005-M414-s002-mod

>  <DOI>
10.3390/M414

$$$$

File : molbank-2005-M414-s001.mol

 21 23  0  0  0  0  0  0  0  0999 V2000
    6.2370   -4.5958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8490   -4.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8490   -3.5333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2370   -3.1792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6250   -4.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6211   -3.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9463   -3.3182    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.5331   -3.8935    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9526   -4.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7374   -5.1391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7237   -2.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4626   -4.5955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0759   -4.2411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6895   -4.5949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3028   -4.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6899   -5.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1940   -2.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9720   -1.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2776   -1.3036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8058   -1.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0304   -2.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  1  0  0  0  0
  5  6  1  0  0  0  0
  7 11  1  0  0  0  0
  2 12  1  0  0  0  0
  6  4  2  0  0  0  0
 12 13  1  0  0  0  0
  5  1  2  0  0  0  0
 13 14  2  0  0  0  0
  1  2  1  0  0  0  0
 14 15  1  0  0  0  0
  2  3  2  0  0  0  0
 14 16  1  0  0  0  0
  6  7  1  0  0  0  0
 11 17  2  0  0  0  0
  7  8  1  0  0  0  0
 17 18  1  0  0  0  0
  8  9  2  0  0  0  0
 18 19  2  0  0  0  0
  9  5  1  0  0  0  0
 19 20  1  0  0  0  0
  3  4  1  0  0  0  0
 20 21  2  0  0  0  0
 21 11  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2005-M414-s001

>  <DOI>
10.3390/M414

$$$$

File : molbank-2005-M414-s001-mod.mol

 21 23  0  0  0  0  0  0  0  0999 V2000
   -0.0120    1.3271   -0.0721 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1351    1.9865   -0.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3000    1.3438   -0.0318 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3676    0.0569   -0.0423 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0082   -0.0076   -0.0838 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2577   -0.6670   -0.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9875   -2.0127   -0.0850 N   0  0  3  0  0  0  0  0  0  0  0  0
   -0.4031   -2.1768   -0.1106 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9858   -1.0113   -0.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4737   -0.7734   -0.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9369   -3.0421   -0.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1228    3.3734   -0.0343 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3296    4.0845   -0.0069 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3218    5.3620   -0.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0137    6.1101   -0.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6207    6.1178   -0.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6736   -4.2273    0.5957 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6118   -5.2408    0.5998 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8123   -5.0764   -0.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0777   -3.8972   -0.7384 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1413   -2.8821   -0.7511 C   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  1  0  0  0  0
  5  6  1  0  0  0  0
  7 11  1  0  0  0  0
  2 12  1  0  0  0  0
  6  4  2  0  0  0  0
 12 13  1  0  0  0  0
  5  1  2  0  0  0  0
 13 14  2  0  0  0  0
  1  2  1  0  0  0  0
 14 15  1  0  0  0  0
  2  3  2  0  0  0  0
 14 16  1  0  0  0  0
  6  7  1  0  0  0  0
 11 17  2  0  0  0  0
  7  8  1  0  0  0  0
 17 18  1  0  0  0  0
  8  9  2  0  0  0  0
 18 19  2  0  0  0  0
  9  5  1  0  0  0  0
 19 20  1  0  0  0  0
  3  4  1  0  0  0  0
 20 21  2  0  0  0  0
 21 11  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2005-M414-s001-mod

>  <DOI>
10.3390/M414

$$$$

File : molbank-2005-M413-s001.mol

 18 20  0  0  0  0  0  0  0  0999 V2000
    6.2370   -4.5958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8490   -4.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8490   -3.5333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2370   -3.1792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6250   -4.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6211   -3.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9463   -3.3182    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.5331   -3.8935    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9526   -4.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7374   -5.1391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7237   -2.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4626   -4.5955    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1940   -2.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9720   -1.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2776   -1.3036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8058   -1.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0304   -2.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4630   -5.3039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  3  4  1  0  0  0  0
  9 10  1  0  0  0  0
  5  6  1  0  0  0  0
  7 11  1  0  0  0  0
  2 12  1  0  0  0  0
  6  4  2  0  0  0  0
 11 13  2  0  0  0  0
  5  1  2  0  0  0  0
 13 14  1  0  0  0  0
  1  2  1  0  0  0  0
 14 15  2  0  0  0  0
  2  3  2  0  0  0  0
 15 16  1  0  0  0  0
  6  7  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
  7  8  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2005-M413-s001

>  <DOI>
10.3390/M413

$$$$

File : molbank-2005-M413-s001-mod.mol

 18 20  0  0  0  0  0  0  0  0999 V2000
   -0.0160    1.3309    0.0094 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1325    1.9889    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2966    1.3442   -0.0127 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3617    0.0571   -0.0202 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2505   -0.6651   -0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9782   -2.0107   -0.0176 N   0  0  3  0  0  0  0  0  0  0  0  0
   -0.4129   -2.1727   -0.0050 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9936   -1.0063    0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4812   -0.7662    0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9260   -3.0415   -0.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1198    3.7508    0.0109 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6794   -4.2236    0.6530 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6160   -5.2385    0.6357 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7985   -5.0783   -0.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0470   -3.9024   -0.7470 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120   -2.8859   -0.7384 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8999    4.0780   -0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  3  4  1  0  0  0  0
  9 10  1  0  0  0  0
  5  6  1  0  0  0  0
  7 11  1  0  0  0  0
  2 12  1  0  0  0  0
  6  4  2  0  0  0  0
 11 13  2  0  0  0  0
  5  1  2  0  0  0  0
 13 14  1  0  0  0  0
  1  2  1  0  0  0  0
 14 15  2  0  0  0  0
  2  3  2  0  0  0  0
 15 16  1  0  0  0  0
  6  7  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
  7  8  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2005-M413-s001-mod

>  <DOI>
10.3390/M413

$$$$

File : molbank-2005-M412-s001.mol

 30 34  0  0  0  0  0  0  0  0999 V2000
    2.4443  -15.9784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2126  -19.2792    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8859  -19.7659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6292  -20.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8001  -20.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5433  -19.7659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2209  -18.4542    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
    4.2250  -17.6292    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.5600  -17.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8190  -16.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6439  -16.3617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8950  -17.1476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2375  -15.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3625  -16.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1875  -16.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7750  -15.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1099  -15.9784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6584  -19.2792    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -1.3317  -19.7659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0750  -20.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2459  -20.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0109  -19.7659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6667  -18.4542    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6708  -17.6292    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.0058  -17.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2648  -16.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0897  -16.3617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3408  -17.1476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3167  -15.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7667  -14.6667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0  0  0  0
 11 12  2  0  0  0  0
 15  1  1  0  0  0  0
  1 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 14  1  0  0  0  0
 19 20  2  0  0  0  0
  2  3  1  0  0  0  0
  9 10  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  2  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 18  1  0  0  0  0
  8  9  1  0  0  0  0
 18 23  1  0  0  0  0
 10 11  1  0  0  0  0
 23 24  1  0  0  0  0
 27 28  2  0  0  0  0
 12  8  1  0  0  0  0
 25 26  2  0  0  0  0
  3  4  2  0  0  0  0
 10 13  1  0  0  0  0
 13  1  2  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 28 24  1  0  0  0  0
 14 15  1  0  0  0  0
 26 29  1  0  0  0  0
 29 17  2  0  0  0  0
  2  7  1  0  0  0  0
 16 30  2  0  0  0  0
M  END
>  <MOL_ID>
molbank-2005-M412-s001

>  <DOI>
10.3390/M412

$$$$

File : molbank-2005-M412-s001-mod.mol

 30 34  0  0  0  0  0  0  0  0999 V2000
   -0.0210    1.5561   -0.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2617    1.3911    2.1112 C   0  0  3  0  0  0  0  0  0  0  0  0
   -8.3506    0.3728    1.8565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2956   -0.5051    2.8505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2259   -0.1566    3.7888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5975    0.9440    3.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9818    1.3878    0.6533 Fe  0  0  0  0  0  0  0  0  0  0  0  0
   -4.7019    1.3845   -0.8046 C   0  0  3  0  0  0  0  0  0  0  0  0
   -3.6136    2.4031   -0.5489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4538    1.7188   -0.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7028    0.2812   -0.6894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9926    0.0517   -0.8759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1325    2.3200   -0.2533 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4886   -0.3459   -0.5456 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0098    0.0621   -0.5301 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3540    2.0383   -0.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2849    0.9199   -0.3476 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0749   -1.8874   -4.2877 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4827   -3.3191   -4.5546 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8729   -3.6899   -5.6738 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0592   -2.5942   -6.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1490   -1.5233   -5.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1406   -1.7578   -2.5924 Fe  0  0  0  0  0  0  0  0  0  0  0  0
    6.2064   -1.6282   -0.8971 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.7991   -0.1961   -0.6313 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4535   -0.1883   -0.5494 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9264   -1.5494   -0.7473 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9126   -2.4078   -0.9511 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6319    1.0050   -0.2982 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6767    3.2017   -0.0482 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0  0  0  0
 11 12  2  0  0  0  0
 15  1  1  0  0  0  0
  1 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 14  1  0  0  0  0
 19 20  2  0  0  0  0
  2  3  1  0  0  0  0
  9 10  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  2  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 18  1  0  0  0  0
  8  9  1  0  0  0  0
 18 23  1  0  0  0  0
 10 11  1  0  0  0  0
 23 24  1  0  0  0  0
 27 28  2  0  0  0  0
 12  8  1  0  0  0  0
 25 26  2  0  0  0  0
  3  4  2  0  0  0  0
 10 13  1  0  0  0  0
 13  1  2  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 28 24  1  0  0  0  0
 14 15  1  0  0  0  0
 26 29  1  0  0  0  0
 29 17  2  0  0  0  0
  2  7  1  0  0  0  0
 16 30  2  0  0  0  0
M  END
>  <MOL_ID>
molbank-2005-M412-s001-mod

>  <DOI>
10.3390/M412

$$$$

File : molbank-2005-M411-s001.mol

 22 24  0  0  0  0  0  0  0  0999 V2000
    7.0942   -2.4015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7346   -2.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3760   -2.3859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9264   -1.7058    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.5293   -1.6901    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3686   -1.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0779   -1.1404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7542   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7413   -3.4104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2019   -1.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2478   -1.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7326   -1.9886    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0540   -1.7854    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    4.9491   -1.0961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2250   -2.3958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3417   -1.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9925   -1.1572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2808   -1.1507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9186   -1.7649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2732   -2.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9837   -2.3905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2102   -1.7597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  4 11  1  0  0  0  0
  4  6  1  0  0  0  0
 11 12  1  0  0  0  0
  1  2  1  0  0  0  0
 12 13  1  0  0  0  0
  5  7  1  0  0  0  0
 13 14  2  0  0  0  0
  6  7  2  0  0  0  0
 13 15  2  0  0  0  0
  1  4  1  0  0  0  0
 13 16  1  0  0  0  0
  4  8  1  0  0  0  0
 16 17  2  0  0  0  0
  8  5  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
  2  9  2  0  0  0  0
 19 20  1  0  0  0  0
  3  5  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
  5 10  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2005-M411-s001

>  <DOI>
10.3390/M411

$$$$

File : molbank-2005-M411-s001-mod.mol

 22 24  0  0  0  0  0  0  0  0999 V2000
   -0.0185    1.5132    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0130   -0.6905    0.9017 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4454    1.9922   -0.0010 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.3404    0.0800    0.7723 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.1501    1.3205   -1.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6775    0.1901   -0.7029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0823    1.4459    1.1797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7553   -0.6392   -0.6918 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4726   -0.5604    1.5779 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5519    3.5172   -0.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9560    3.9980   -1.3121 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5914    5.6033   -1.4914 S   0  0  3  0  0  0  0  0  0  0  0  0
    0.0680    5.7518   -2.8041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1208    5.9860   -0.3228 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1134    6.4906   -1.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8009    6.7264   -2.6353 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9949    7.4224   -2.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5013    7.8830   -1.4092 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8134    7.6480   -0.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6172    6.9557   -0.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8036    8.6410   -1.3817 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  4 11  1  0  0  0  0
  4  6  1  0  0  0  0
 11 12  1  0  0  0  0
  1  2  1  0  0  0  0
 12 13  1  0  0  0  0
  5  7  1  0  0  0  0
 13 14  2  0  0  0  0
  6  7  2  0  0  0  0
 13 15  2  0  0  0  0
  1  4  1  0  0  0  0
 13 16  1  0  0  0  0
  4  8  1  0  0  0  0
 16 17  2  0  0  0  0
  8  5  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
  2  9  2  0  0  0  0
 19 20  1  0  0  0  0
  3  5  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
  5 10  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2005-M411-s001-mod

>  <DOI>
10.3390/M411

$$$$

File : molbank-2005-M410-s001.mol

 20 22  0  0  0  0  0  0  0  0999 V2000
    0.9917   -1.1042    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    0.7010   -1.8705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2177   -0.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2815   -0.3233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0909    0.0139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6822    0.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3279   -0.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1952   -1.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4221   -1.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0983    0.0848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1053   -0.8826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9294   -0.8816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4498   -1.5279    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.5904   -1.5333    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2727   -2.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7788   -2.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5283   -2.6949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7950   -1.3225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5208   -3.5167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5208   -1.7833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7 10  1  0  0  0  0
  1  3  1  0  0  0  0
  5  6  1  0  0  0  0
 11 12  2  0  0  0  0
  1  2  2  0  0  0  0
 12 13  1  0  0  0  0
  6  7  2  0  0  0  0
 11 14  1  0  0  0  0
  1  4  2  0  0  0  0
 13 15  1  0  0  0  0
  7  8  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  1  0  0  0  0
  8  9  2  0  0  0  0
 18 14  1  0  0  0  0
  9  3  1  0  0  0  0
 17 19  2  0  0  0  0
  3  5  2  0  0  0  0
 14 20  1  0  0  0  0
 20 13  1  0  0  0  0
 18  1  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2005-M410-s001

>  <DOI>
10.3390/M410

$$$$

File : molbank-2005-M410-s001-mod.mol

 20 22  0  0  0  0  0  0  0  0999 V2000
   -0.0218    1.7577    0.0117 S   0  0  3  0  0  0  0  0  0  0  0  0
    1.3357    2.1775    0.0010 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9459    2.1410    1.0209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0837   -0.7127    0.4815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0649   -2.0949    0.4739 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0394   -2.7685   -0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1249   -2.0599   -0.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1043   -0.6777   -0.4903 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0600   -4.2753   -0.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0325    2.5174   -0.7281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0307    1.6736   -0.5858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7770    0.4916   -1.5025 C   0  0  3  0  0  0  0  0  0  0  0  0
   -2.0699    1.9345   -1.7458 C   0  0  3  0  0  0  0  0  0  0  0  0
   -4.4460    0.7874   -2.8580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4786    2.4504   -3.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9547    2.1476   -3.3175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6740    2.2471   -1.4297 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7073    2.9557   -3.8061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3450    0.5126   -1.7198 O   0  0  0  0  0  0  0  0  0  0  0  0
  7 10  1  0  0  0  0
  1  3  1  0  0  0  0
  5  6  1  0  0  0  0
 11 12  2  0  0  0  0
  1  2  2  0  0  0  0
 12 13  1  0  0  0  0
  6  7  2  0  0  0  0
 11 14  1  0  0  0  0
  1  4  2  0  0  0  0
 13 15  1  0  0  0  0
  7  8  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  1  0  0  0  0
  8  9  2  0  0  0  0
 18 14  1  0  0  0  0
  9  3  1  0  0  0  0
 17 19  2  0  0  0  0
  3  5  2  0  0  0  0
 14 20  1  0  0  0  0
 20 13  1  0  0  0  0
 18  1  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2005-M410-s001-mod

>  <DOI>
10.3390/M410

$$$$

File : molbank-2005-M409-s002.mol

 26 28  0  0  0  0  0  0  0  0999 V2000
   -1.3213    0.9295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7222    1.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5471    1.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9711    0.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5702    0.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7453    0.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4964    0.9161    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4831    1.7410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5098    0.0912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3284    0.9028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7293    0.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5542    0.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6549   -0.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4024   -0.9261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0280   -0.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8861    0.3837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4852    1.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6837    0.9832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2830   -0.2002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5311   -1.7410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6535    0.6432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7960   -0.1269    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4289   -1.1316    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4828   -1.4366    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8303   -0.6055    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.7960    0.9694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  7  8  2  0
  7  9  2  0
  7 10  1  0
  1  7  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 12 18  1  0
 12 19  1  0
 16 19  1  0
 11 12  1  0
 14 20  2  0
 16 21  1  0
 15 22  1  0
 15 23  1  0
 13 24  1  0
 13 25  1  0
 10 11  1  0
  4 26  1  0
M  END
>  <MOL_ID>
molbank-2005-M409-s002

>  <DOI>
10.3390/M409

$$$$

File : molbank-2005-M409-s002-mod.mol

 26 28  0  0  0  0  0  0  0  0999 V2000
   -0.0167    1.3781    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2084   -0.6789   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3960    0.0285   -0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3773    1.4107   -0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1709    2.0855    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5544    2.2383    0.0216 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2971    3.5278   -0.5171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5173    1.3465   -0.5231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9747    2.4690    1.6067 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1515    3.3237    2.4658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9308    3.6721    3.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1692    4.6702    4.6278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0690    5.0041    5.8031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8213    3.8563    6.4507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3644    2.9659    5.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1321    3.8501    4.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2939    4.2630    3.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2240    2.5101    4.5491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1815    6.1366    6.2069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2181    1.8131    5.8492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7041    2.9037    7.4971 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.1888    4.4975    7.4354 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3599    3.9205    5.2198 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7984    6.1677    3.6946 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7112   -0.7071   -0.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  7  8  2  0
  7  9  2  0
  7 10  1  0
  1  7  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 12 18  1  0
 12 19  1  0
 16 19  1  0
 11 12  1  0
 14 20  2  0
 16 21  1  0
 15 22  1  0
 15 23  1  0
 13 24  1  0
 13 25  1  0
 10 11  1  0
  4 26  1  0
M  END
>  <MOL_ID>
molbank-2005-M409-s002-mod

>  <DOI>
10.3390/M409

$$$$

File : molbank-2005-M408-s001.mol

 24 26  0  0  0  0  0  0  0  0999 V2000
    0.9917   -1.1042    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    0.7010   -1.8705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2177   -0.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2815   -0.3233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0909    0.0139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6822    0.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3279   -0.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1952   -1.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4221   -1.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0983    0.0848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1053   -0.8826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9294   -0.8816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4498   -1.5279    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.5904   -1.5333    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2727   -2.3353    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.7788   -2.3409    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.5283   -2.6949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7950   -1.3225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9750   -2.1208    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5583   -3.1333    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5208   -3.5167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6792   -3.0458    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0667   -2.1167    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5208   -1.7833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
 12 13  1  0  0  0  0
  6  7  2  0  0  0  0
 11 14  1  0  0  0  0
  1  4  2  0  0  0  0
 13 15  1  0  0  0  0
  7  8  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  1  0  0  0  0
  8  9  2  0  0  0  0
 18 14  1  0  0  0  0
  9  3  1  0  0  0  0
 16 19  1  0  0  0  0
  3  5  2  0  0  0  0
 16 20  1  0  0  0  0
  7 10  1  0  0  0  0
 17 21  2  0  0  0  0
  1  3  1  0  0  0  0
 15 22  1  0  0  0  0
  5  6  1  0  0  0  0
 15 23  1  0  0  0  0
 11 12  2  0  0  0  0
 14 24  1  0  0  0  0
 24 13  1  0  0  0  0
 18  1  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2005-M408-s001

>  <DOI>
10.3390/M408

$$$$

File : molbank-2005-M408-s001-mod.mol

 24 26  0  0  0  0  0  0  0  0999 V2000
   -0.0172    1.4168    0.0098 S   0  0  3  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9297    1.8941    1.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1617    2.2101    0.0028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7363    3.1440    1.9975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4562    3.5207    3.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3700    2.6476    3.6759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5640    1.3981    3.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8430    1.0209    2.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1542    3.0579    4.8957 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1569    4.0754   -1.7481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0170    5.2742   -1.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4339    5.3520   -0.7004 C   0  0  3  0  0  0  0  0  0  0  0  0
   -1.1366    3.3017   -1.5741 C   0  0  3  0  0  0  0  0  0  0  0  0
   -2.3407    5.8875   -1.8245 C   0  0  3  0  0  0  0  0  0  0  0  0
   -1.9981    3.5245   -2.8313 C   0  0  3  0  0  0  0  0  0  0  0  0
   -2.1024    5.0227   -3.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9002    1.8797   -1.3124 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2121    2.7514   -4.2580 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.6410    2.8253   -2.5808 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9995    5.5069   -4.1499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0690    5.7774   -1.3230 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9152    7.6006   -2.1919 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.8040    3.9697   -0.4757 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
 12 13  1  0  0  0  0
  6  7  2  0  0  0  0
 11 14  1  0  0  0  0
  1  4  2  0  0  0  0
 13 15  1  0  0  0  0
  7  8  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  1  0  0  0  0
  8  9  2  0  0  0  0
 18 14  1  0  0  0  0
  9  3  1  0  0  0  0
 16 19  1  0  0  0  0
  3  5  2  0  0  0  0
 16 20  1  0  0  0  0
  7 10  1  0  0  0  0
 17 21  2  0  0  0  0
  1  3  1  0  0  0  0
 15 22  1  0  0  0  0
  5  6  1  0  0  0  0
 15 23  1  0  0  0  0
 11 12  2  0  0  0  0
 14 24  1  0  0  0  0
 24 13  1  0  0  0  0
 18  1  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2005-M408-s001-mod

>  <DOI>
10.3390/M408

$$$$

File : molbank-2005-M407-s001.mol

 18 19  0  0  0  0  0  0  0  0999 V2000
    9.2645    6.6493    0.0000 S   0  0  0  0  0  0  0  0  0  1
    8.5503    6.2380    0.0000 N   0  0  0  0  0  0  0  0  0  2
    9.6758    7.3635    0.0000 O   0  0  0  0  0  0  0  0  0  3
    8.8511    7.3635    0.0000 O   0  0  0  0  0  0  0  0  0  4
    9.9787    6.2380    0.0000 C   0  0  0  0  0  0  0  0  0  5
    7.8341    6.6493    0.0000 C   0  0  0  0  0  0  0  0  0  6
    9.9787    5.4134    0.0000 C   0  0  0  0  0  0  0  0  0  7
   10.6928    6.6493    0.0000 C   0  0  0  0  0  0  0  0  0  8
    7.1200    6.2380    0.0000 C   0  0  0  0  0  0  0  0  0  9
   10.6928    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0 10
   11.4070    6.2380    0.0000 C   0  0  0  0  0  0  0  0  0 11
    6.8540    5.4666    0.0000 C   0  0  0  0  0  0  0  0  0 12
    6.4672    6.7435    0.0000 O   0  0  0  0  0  0  0  0  0 13
   11.4070    5.4134    0.0000 C   0  0  0  0  0  0  0  0  0 14
    6.0232    5.4666    0.0000 C   0  0  0  0  0  0  0  0  0 15
    5.7858    6.2380    0.0000 C   0  0  0  0  0  0  0  0  0 16
   12.1211    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0 17
    5.0000    6.4938    0.0000 C   0  0  0  0  0  0  0  0  0 18
  1  2  1  0  0  0
  1  3  2  0  0  0
  1  4  2  0  0  0
  1  5  1  0  0  0
  2  6  1  0  0  0
  5  7  2  0  0  0
  5  8  1  0  0  0
  6  9  1  0  0  0
  7 10  1  0  0  0
  8 11  2  0  0  0
  9 12  2  0  0  0
  9 13  1  0  0  0
 10 14  2  0  0  0
 11 14  1  0  0  0
 12 15  1  0  0  0
 13 16  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 16 18  1  0  0  0
M  END
>  <MOL_ID>
molbank-2005-M407-s001

>  <DOI>
10.3390/M407

$$$$

File : molbank-2005-M407-s001-mod.mol

 18 19  0  0  0  0  0  0  0  0999 V2000
   -0.0204    1.6518    0.0111 S   0  0  0  0  0  0  0  0  0  1
    0.0021   -0.0041    0.0020 N   0  0  0  0  0  0  0  0  0  2
    1.3372    2.0715    0.0004 O   0  0  0  0  0  0  0  0  0  3
   -0.9635    2.0457   -0.9761 O   0  0  0  0  0  0  0  0  0  4
   -0.6848    2.1558    1.5632 C   0  0  0  0  0  0  0  0  0  5
   -1.2558   -0.7539    0.0423 C   0  0  0  0  0  0  0  0  0  6
    0.1565    2.3659    2.6398 C   0  0  0  0  0  0  0  0  0  7
   -2.0468    2.3467    1.7029 C   0  0  0  0  0  0  0  0  0  8
   -0.9982   -2.1882   -0.3419 C   0  0  0  0  0  0  0  0  0  9
   -0.3648    2.7614    3.8575 C   0  0  0  0  0  0  0  0  0 10
   -2.5681    2.7421    2.9205 C   0  0  0  0  0  0  0  0  0 11
   -0.6824   -3.1847    0.5046 C   0  0  0  0  0  0  0  0  0 12
   -1.0506   -2.6894   -1.5868 O   0  0  0  0  0  0  0  0  0 13
   -1.7273    2.9471    3.9985 C   0  0  0  0  0  0  0  0  0 14
   -0.5300   -4.3531   -0.2769 C   0  0  0  0  0  0  0  0  0 15
   -0.7656   -4.0014   -1.5537 C   0  0  0  0  0  0  0  0  0 16
   -2.2956    3.3777    5.3262 C   0  0  0  0  0  0  0  0  0 17
   -0.7210   -4.9239   -2.7445 C   0  0  0  0  0  0  0  0  0 18
  1  2  1  0  0  0
  1  3  2  0  0  0
  1  4  2  0  0  0
  1  5  1  0  0  0
  2  6  1  0  0  0
  5  7  2  0  0  0
  5  8  1  0  0  0
  6  9  1  0  0  0
  7 10  1  0  0  0
  8 11  2  0  0  0
  9 12  2  0  0  0
  9 13  1  0  0  0
 10 14  2  0  0  0
 11 14  1  0  0  0
 12 15  1  0  0  0
 13 16  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 16 18  1  0  0  0
M  END
>  <MOL_ID>
molbank-2005-M407-s001-mod

>  <DOI>
10.3390/M407

$$$$

File : molbank-2005-M406-s004.mol

 12 12  0  0  0  0  0  0  0  0999 V2000
   -0.6321    0.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0824   -0.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7969    0.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7969    0.8833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5114   -0.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2258    0.0583    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3301   -1.0687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4949   -1.0687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8456    0.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6425    1.0687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2258    0.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6913   -0.2923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  2  7  1  0
  2  8  1  0
  1  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
  1 12  1  0
M  END
>  <MOL_ID>
molbank-2005-M406-s004

>  <DOI>
10.3390/M406

$$$$

File : molbank-2005-M406-s004-mod.mol

 12 12  0  0  0  0  0  0  0  0999 V2000
   -0.0184    1.5028    0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4117   -0.5257    0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3401    0.2465    0.0257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6670   -2.0109    0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4440   -2.3154    0.0225 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7182   -0.4975   -1.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7421   -0.5109    1.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0620    2.3042    0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5848    3.6350    0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7586    3.5672    0.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1183    2.2733    0.0191 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  2  7  1  0
  2  8  1  0
  1  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
  1 12  1  0
M  END
>  <MOL_ID>
molbank-2005-M406-s004-mod

>  <DOI>
10.3390/M406

$$$$

File : molbank-2005-M406-s003.mol

 14 15  0  0  0  0  0  0  0  0999 V2000
   -0.5767   -0.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1378   -0.5466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8522   -0.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8522    0.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0865    0.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2129    1.3716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5090    1.3716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1584    0.5672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2647   -0.8485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9892   -0.8485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6491   -0.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3736   -0.3476    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1378   -1.3716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6491    0.9457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  7  2  0
  4  8  1  1
  5  8  1  1
  3  9  1  1
  1 10  1  1
  3 11  1  6
  1 12  1  6
  2 13  2  0
  4 14  1  0
M  END
>  <MOL_ID>
molbank-2005-M406-s003

>  <DOI>
10.3390/M406

$$$$

File : molbank-2005-M406-s003-mod.mol

 14 15  0  0  0  0  0  0  0  0999 V2000
   -0.0185    1.5132    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0130   -0.6905    0.9017 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4454    1.9922   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3404    0.0800    0.7723 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1541    1.3082   -1.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6775    0.1901   -0.7029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0823    1.4459    1.1797 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5286   -0.6528    2.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5190    1.8722    0.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2075   -2.1407    0.4543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8746    2.1229   -1.4546 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7553   -0.6392   -0.6918 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5520    3.5165   -0.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  7  2  0
  4  8  1  0
  5  8  1  0
  3  9  1  0
  1 10  1  0
  3 11  1  0
  1 12  1  0
  2 13  2  0
  4 14  1  0
M  END
>  <MOL_ID>
molbank-2005-M406-s003-mod

>  <DOI>
10.3390/M406

$$$$

File : molbank-2005-M406-s002.mol

 13 14  0  0  0  0  0  0  0  0999 V2000
   -0.7145   -0.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.5466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9900    0.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9488    0.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3506    1.3716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3713    1.3716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0206    0.5672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.8485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -0.8485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5114   -0.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5114   -0.3476    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.3716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  7  2  0
  4  8  1  1
  5  8  1  1
  3  9  1  1
  1 10  1  1
  3 11  1  6
  1 12  1  6
  2 13  2  0
M  END
>  <MOL_ID>
molbank-2005-M406-s002

>  <DOI>
10.3390/M406

$$$$

File : molbank-2005-M406-s002-mod.mol

 13 14  0  0  0  0  0  0  0  0999 V2000
   -0.0185    1.5132    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0130   -0.6905    0.9017 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4454    1.9922   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3404    0.0800    0.7723 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1541    1.3082   -1.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6775    0.1901   -0.7029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0823    1.4459    1.1797 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5286   -0.6528    2.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5190    1.8722    0.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2075   -2.1407    0.4543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8746    2.1229   -1.4546 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7553   -0.6392   -0.6918 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  7  2  0
  4  8  1  0
  5  8  1  0
  3  9  1  0
  1 10  1  0
  3 11  1  0
  1 12  1  0
  2 13  2  0
M  END
>  <MOL_ID>
molbank-2005-M406-s002-mod

>  <DOI>
10.3390/M406

$$$$

File : molbank-2005-M405-s002.mol

 14 15  0  0  0  0  0  0  0  0999 V2000
    0.8475    2.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6525    2.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5900    1.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2575   -0.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0925   -0.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4425   -0.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7750    1.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0925   -2.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1400    0.8350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8900    1.9725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1925   -1.5450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8925    0.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7075   -0.6325    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6450   -1.6950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  2  0  0  0  0
  3  9  1  1  0  0  0
  7  9  1  1  0  0  0
  3 10  1  1  0  0  0
  6 11  1  1  0  0  0
  6 12  1  1  0  0  0
  4 13  1  1  0  0  0
  4 14  1  1  0  0  0
M  END
>  <MOL_ID>
molbank-2005-M405-s002

>  <DOI>
10.3390/M405

$$$$

File : molbank-2005-M405-s002-mod.mol

 14 15  0  0  0  0  0  0  0  0999 V2000
   -0.0158    1.3105    0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4518   -0.4512   -0.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8855   -0.6086   -1.4838 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5445    0.6865   -2.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8504    1.9824   -1.4695 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4213    1.7970   -0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0503    0.6859   -3.2991 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1776    0.6800    0.5259 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6704   -1.7335    0.7913 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0626    3.1321   -2.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3501    2.2773   -1.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6615   -0.9071   -1.5704 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3466   -1.4376   -1.9426 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  2  0  0  0  0
  3  9  1  0  0  0  0
  7  9  1  0  0  0  0
  3 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2005-M405-s002-mod

>  <DOI>
10.3390/M405

$$$$

File : molbank-2005-M405-s001.mol

  8  7  0  0  0  0  0  0  0  0999 V2000
   -1.3000   -0.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -1.8750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    1.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    0.3750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  2  0  0  0  0
M  END
>  <MOL_ID>
molbank-2005-M405-s001

>  <DOI>
10.3390/M405

$$$$

File : molbank-2005-M405-s001-mod.mol

  8  7  0  0  0  0  0  0  0  0999 V2000
   -0.0184    1.5028    0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2926   -0.7753    0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7814   -0.9359    1.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5308    0.1187   -0.9482 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0677   -2.1561   -0.6090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6731    2.1268   -0.0025 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0559   -0.5936   -0.0112 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  2  0  0  0  0
M  END
>  <MOL_ID>
molbank-2005-M405-s001-mod

>  <DOI>
10.3390/M405

$$$$

File : molbank-2005-M404-s002.mol

 18 19  0  0  0  0  0  0  0  0999 V2000
    1.6486   -2.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6474   -2.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3622   -3.3319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0787   -2.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0758   -2.0880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3604   -1.6789    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7938   -3.3299    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7951   -4.1549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9326   -3.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2185   -2.9179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9320   -4.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4963   -3.3298    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2105   -2.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2050   -2.0907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9183   -1.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6341   -2.0897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6321   -2.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9182   -3.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  9  1  0  0  0  0
  4  5  1  0  0  0  0
  9 10  2  0  0  0  0
  2  3  1  0  0  0  0
  9 11  1  0  0  0  0
  5  6  2  0  0  0  0
 10 12  1  0  0  0  0
  6  1  1  0  0  0  0
 12 13  1  0  0  0  0
  1  2  2  0  0  0  0
 13 14  2  0  0  0  0
  4  7  1  0  0  0  0
 14 15  1  0  0  0  0
  3  4  2  0  0  0  0
 15 16  2  0  0  0  0
  7  8  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2005-M404-s002

>  <DOI>
10.3390/M404

$$$$

File : molbank-2005-M404-s002-mod.mol

 18 19  0  0  0  0  0  0  0  0999 V2000
   -0.0158    1.3152    0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2004    2.0143    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3384    1.3146   -0.0132 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2847   -0.0103   -0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1178   -0.6447   -0.0116 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7806   -0.9413   -0.0385 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1057   -2.6207   -0.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2221    3.4861    0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1063    4.1525    0.0229 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5382    4.2202   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1271    5.5533    0.0297 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0710    6.2688    0.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0524    7.6585    0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2399    8.3631    0.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4467    7.6876    0.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4691    6.3048    0.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2857    5.5935    0.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  9  1  0  0  0  0
  4  5  1  0  0  0  0
  9 10  2  0  0  0  0
  2  3  1  0  0  0  0
  9 11  1  0  0  0  0
  5  6  2  0  0  0  0
 10 12  1  0  0  0  0
  6  1  1  0  0  0  0
 12 13  1  0  0  0  0
  1  2  2  0  0  0  0
 13 14  2  0  0  0  0
  4  7  1  0  0  0  0
 14 15  1  0  0  0  0
  3  4  2  0  0  0  0
 15 16  2  0  0  0  0
  7  8  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2005-M404-s002-mod

>  <DOI>
10.3390/M404

$$$$

File : molbank-2005-M404-s001.mol

 18 20  0  0  0  0  0  0  0  0999 V2000
    2.3622   -3.3319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0787   -2.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0758   -2.0880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3604   -1.6789    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7938   -3.3299    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7951   -4.1549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8604   -3.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6474   -2.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6515   -2.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660   -1.8346    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    0.3792   -2.5025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6018   -3.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6129   -1.0494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1670   -0.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9144    0.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1071    0.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4473   -0.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1918   -0.8819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  9  1  0  0  0  0
  1  2  2  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  7  2  0  0  0  0
  2  5  1  0  0  0  0
  7 12  1  0  0  0  0
  8  1  1  0  0  0  0
 10 13  1  0  0  0  0
  5  6  1  0  0  0  0
 13 14  2  0  0  0  0
  8  9  2  0  0  0  0
 14 15  1  0  0  0  0
  2  3  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
  3  4  2  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2005-M404-s001

>  <DOI>
10.3390/M404

$$$$

File : molbank-2005-M404-s001-mod.mol

 18 20  0  0  0  0  0  0  0  0999 V2000
   -0.0159    1.3192    0.0093 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1497   -0.6783   -0.0121 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2908   -0.0793   -0.0198 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5212   -0.8897    0.0118 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8971   -2.5886   -0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4987    3.3503    0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1428    1.9831    0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3469    1.2450   -0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3667    2.1642   -0.0181 N   0  0  3  0  0  0  0  0  0  0  0  0
    2.7983    3.4441   -0.0061 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5348    4.5086    0.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7363    1.8727   -0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6157    2.6943   -0.7249 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9659    2.4044   -0.7361 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4425    1.2971   -0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5695    0.4771    0.6326 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2189    0.7647    0.6524 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  9  1  0  0  0  0
  1  2  2  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  7  2  0  0  0  0
  2  5  1  0  0  0  0
  7 12  1  0  0  0  0
  8  1  1  0  0  0  0
 10 13  1  0  0  0  0
  5  6  1  0  0  0  0
 13 14  2  0  0  0  0
  8  9  2  0  0  0  0
 14 15  1  0  0  0  0
  2  3  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
  3  4  2  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2005-M404-s001-mod

>  <DOI>
10.3390/M404

$$$$

File : molbank-2005-M403-s001.mol

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.6667   -1.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9666   -5.4625    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.2933   -5.9492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5500   -6.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3791   -6.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6359   -5.9492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9583   -4.6375    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
    0.9542   -3.8125    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.6192   -3.3242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3602   -2.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5353   -2.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2842   -3.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8418   -1.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0793   -2.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.1563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4956   -0.4390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4902   -3.3008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  9 10  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  2  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 12  8  1  0  0  0  0
  3  4  2  0  0  0  0
 10 13  1  0  0  0  0
 13  1  2  0  0  0  0
  2  7  1  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  7  8  1  0  0  0  0
 15 16  3  0  0  0  0
 11 12  2  0  0  0  0
 14 17  3  0  0  0  0
M  END
>  <MOL_ID>
molbank-2005-M403-s001

>  <DOI>
10.3390/M403

$$$$

File : molbank-2005-M403-s001-mod.mol

 17 18  0  0  0  0  0  0  0  0999 V2000
   -0.0042    1.3677    0.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0341   -4.4641   -2.7933 C   0  0  3  0  0  0  0  0  0  0  0  0
   -5.5053   -4.7882   -2.6600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1187   -4.2202   -3.6910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1558   -3.5150   -4.5404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9271   -3.6324   -4.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4269   -3.4447   -1.2585 Fe  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8198   -2.4253    0.2763 C   0  0  3  0  0  0  0  0  0  0  0  0
   -1.3485   -2.1018    0.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2517   -0.7549    0.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5908   -0.1505    0.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5205   -1.0870    0.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2314    2.0914    0.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2467    2.0718    0.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2324    2.6304    0.3012 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2117    2.6655    0.1203 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  9 10  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  2  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 12  8  1  0  0  0  0
  3  4  2  0  0  0  0
 10 13  1  0  0  0  0
 13  1  2  0  0  0  0
  2  7  1  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  7  8  1  0  0  0  0
 15 16  3  0  0  0  0
 11 12  2  0  0  0  0
 14 17  3  0  0  0  0
M  END
>  <MOL_ID>
molbank-2005-M403-s001-mod

>  <DOI>
10.3390/M403

$$$$

File : molbank-2005-M402-s001.mol

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.6667   -1.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0750   -2.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8917   -2.5859    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.3062   -1.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8979   -1.1652    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    3.0750   -1.1609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9666   -5.4625    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.2933   -5.9492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5500   -6.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3791   -6.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6359   -5.9492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9583   -4.6375    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
    0.9542   -3.8125    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.6192   -3.3242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3602   -2.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5353   -2.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2842   -3.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8418   -1.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6638   -0.4457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6602   -3.2965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1312   -1.8815    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3134   -0.4525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3009   -3.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1384   -0.4560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1259   -3.3061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0  0  0  0
 12 13  1  0  0  0  0
 16 17  2  0  0  0  0
  8  9  2  0  0  0  0
 14 15  2  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 17 13  1  0  0  0  0
  2  3  1  0  0  0  0
 15 18  1  0  0  0  0
 18  1  2  0  0  0  0
  3  4  1  0  0  0  0
  6 19  2  0  0  0  0
  7  8  1  0  0  0  0
  2 20  2  0  0  0  0
  9 10  1  0  0  0  0
  4 21  2  0  0  0  0
 10 11  2  0  0  0  0
  5 22  1  0  0  0  0
 11  7  1  0  0  0  0
  3 23  1  0  0  0  0
  4  5  1  0  0  0  0
 22 24  1  0  0  0  0
  7 12  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2005-M402-s001

>  <DOI>
10.3390/M402

$$$$

File : molbank-2005-M402-s001-mod.mol

 25 27  0  0  0  0  0  0  0  0999 V2000
   -0.0266    1.4646    0.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0195   -0.0121    0.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1708   -0.6409    0.2374 N   0  0  3  0  0  0  0  0  0  0  0  0
    2.3226    0.0423    0.2906 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3927    1.3804    0.2621 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.2837    2.1437    0.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2100    7.4443    3.5179 C   0  0  3  0  0  0  0  0  0  0  0  0
   -3.4008    8.9113    3.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6987    9.0932    2.9925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4281    7.8316    3.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5963    6.8437    3.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0514    6.6177    2.1995 Fe  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8928    5.7912    0.8812 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.7028    4.3243    1.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1883    3.6376    0.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6982    4.5739   -0.8794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5432    5.8260   -0.4827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2047    2.1779    0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3607    3.3573    0.1503 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0581   -0.6435    0.1035 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7840   -0.8426    0.4015 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7045    2.0294    0.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2052   -2.1050    0.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0739    2.2905    1.7875 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3039   -2.6499   -1.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0  0  0  0
 12 13  1  0  0  0  0
 16 17  2  0  0  0  0
  8  9  2  0  0  0  0
 14 15  2  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 17 13  1  0  0  0  0
  2  3  1  0  0  0  0
 15 18  1  0  0  0  0
 18  1  2  0  0  0  0
  3  4  1  0  0  0  0
  6 19  2  0  0  0  0
  7  8  1  0  0  0  0
  2 20  2  0  0  0  0
  9 10  1  0  0  0  0
  4 21  2  0  0  0  0
 10 11  2  0  0  0  0
  5 22  1  0  0  0  0
 11  7  1  0  0  0  0
  3 23  1  0  0  0  0
  4  5  1  0  0  0  0
 22 24  1  0  0  0  0
  7 12  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2005-M402-s001-mod

>  <DOI>
10.3390/M402

$$$$

File : molbank-2005-M401-s002.mol

 18 19  0  0  0  0  0  0  0  0999 V2000
    0.0277   -1.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0266   -2.0482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7414   -2.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4578   -2.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4550   -1.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7396   -0.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7333    0.0208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7333   -3.2833    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.1667   -0.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8792   -1.2167    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    2.8762   -2.0409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5846   -2.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3005   -2.0460    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3035   -1.2218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5905   -0.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0149   -3.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4437   -3.7028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7292   -4.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  9  1  0  0  0  0
  4  5  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2  3  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  2  2  0  0  0  0
  6  7  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  3  4  2  0  0  0  0
  8 16  1  0  0  0  0
  3  8  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2005-M401-s002

>  <DOI>
10.3390/M401

$$$$

File : molbank-2005-M401-s002-mod.mol

 18 19  0  0  0  0  0  0  0  0999 V2000
   -0.0896    1.3547    0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0820    2.0862    0.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3034    1.4378    0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3553    0.0565    0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1862   -0.6798   -0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0402   -0.0318    0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1916   -0.7538   -0.0052 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5802    2.2384    0.0278 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2434   -2.1856   -0.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8805   -2.6734   -1.3602 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.0103   -4.1301   -1.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2286   -4.6565   -2.6492 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9480   -3.9404   -4.1586 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9701   -2.1660   -3.7588 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6497   -1.9825   -2.3976 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2458    3.7314    0.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3961    1.8842    1.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3947    1.9126   -1.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  9  1  0  0  0  0
  4  5  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2  3  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  2  2  0  0  0  0
  6  7  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  3  4  2  0  0  0  0
  8 16  1  0  0  0  0
  3  8  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2005-M401-s002-mod

>  <DOI>
10.3390/M401

$$$$

File : molbank-2005-M401-s001.mol

 25 27  0  0  0  0  0  0  0  0999 V2000
   -1.4417   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4417   -2.9750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7296   -3.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0176   -2.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0176   -2.1500    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   -0.7296   -1.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6917   -1.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4042   -2.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4004   -2.9785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1121   -3.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8265   -2.9801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8249   -2.1525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1126   -1.7439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5333   -1.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2458   -2.1458    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.2465   -2.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9549   -3.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6672   -2.9669    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6666   -2.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9536   -1.7319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1107   -4.2159    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.1083   -0.9167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3955   -4.6272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8245   -4.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1042   -5.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 12 14  1  0  0  0  0
  5  7  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  1  2  1  0  0  0  0
  7  8  1  0  0  0  0
  1  6  1  0  0  0  0
  8  9  2  0  0  0  0
  2  3  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  9 10  1  0  0  0  0
 10 21  1  0  0  0  0
  3  4  1  0  0  0  0
 13 22  1  0  0  0  0
 10 11  2  0  0  0  0
 21 23  1  0  0  0  0
  4  5  1  0  0  0  0
 21 24  1  0  0  0  0
 11 12  1  0  0  0  0
 21 25  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2005-M401-s001

>  <DOI>
10.3390/M401

$$$$

File : molbank-2005-M401-s001-mod.mol

 25 27  0  0  0  0  0  0  0  0999 V2000
   -0.3960    1.4753   -2.8074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2741    1.0289   -1.2782 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0921    0.4938   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1683    1.5849   -0.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6968    1.7606   -1.5593 N   0  0  3  0  0  0  0  0  0  0  0  0
    0.7473    2.4312   -2.4504 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9846    2.4670   -1.5345 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7431    2.1733   -2.8031 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8489    3.1396   -3.7847 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5496    2.8728   -4.9465 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1460    1.6388   -5.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0432    0.6692   -4.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3407    0.9344   -2.9838 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6939   -0.6754   -4.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6669   -1.6722   -4.6808 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.2730   -2.9735   -4.9717 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2116   -4.0749   -4.8771 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9329   -3.7538   -6.1303 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5104   -2.0159   -5.7989 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8059   -1.1979   -5.7666 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6630    3.9286   -6.0158 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2384   -0.0177   -2.0194 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3568    5.1648   -5.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4825    3.3825   -7.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2648    4.3102   -6.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 12 14  1  0  0  0  0
  5  7  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  1  2  1  0  0  0  0
  7  8  1  0  0  0  0
  1  6  1  0  0  0  0
  8  9  2  0  0  0  0
  2  3  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  9 10  1  0  0  0  0
 10 21  1  0  0  0  0
  3  4  1  0  0  0  0
 13 22  1  0  0  0  0
 10 11  2  0  0  0  0
 21 23  1  0  0  0  0
  4  5  1  0  0  0  0
 21 24  1  0  0  0  0
 11 12  1  0  0  0  0
 21 25  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2005-M401-s001-mod

>  <DOI>
10.3390/M401

$$$$

File : molbank-2005-M400-s001.mol

 15 16  0  0  0  0  0  0  0  0999 V2000
    0.0277   -1.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0266   -2.0482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7414   -2.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4578   -2.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4550   -1.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7396   -0.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7333    0.0208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7333   -3.2833    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1667   -0.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8792   -1.2167    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    2.8762   -2.0409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5846   -2.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3005   -2.0460    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3035   -1.2218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5905   -0.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  4  5  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2  3  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  2  2  0  0  0  0
  6  7  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2005-M400-s001

>  <DOI>
10.3390/M400

$$$$

File : molbank-2005-M400-s001-mod.mol

 15 16  0  0  0  0  0  0  0  0999 V2000
   -0.0167    1.3832    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1704    2.0891    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3781    1.4136   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3989    0.0303   -0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -0.6794   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1652   -0.7005    0.0090 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8689    2.3031   -0.0231 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2367   -2.1861   -0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9905   -2.6717   -1.3864 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.2378   -4.1121   -1.4835 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5703   -4.6710   -2.7448 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3177   -3.8698   -4.1968 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1785   -2.1079   -3.7667 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7622   -1.9019   -2.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  4  5  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2  3  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  2  2  0  0  0  0
  6  7  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2005-M400-s001-mod

>  <DOI>
10.3390/M400

$$$$

File : molbank-2009-M598-s001.mol

 30 31  0  0  0  0  0  0  0  0999 V2000
   37.9999  270.2819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   48.0000  252.9619    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   68.0000  252.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   77.9999  235.6419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   97.9999  235.6419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  108.0000  252.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   97.9999  270.2819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   77.9999  270.2821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  128.0000  252.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  138.0000  235.6420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  158.0000  235.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  168.0000  218.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  188.0000  218.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  198.0000  235.6418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  188.0000  252.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  168.0000  252.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  218.0000  235.6419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  227.9999  218.3199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  248.0000  218.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  258.0000  200.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  278.0000  200.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  288.0001  183.6799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  308.0000  183.6799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  318.0001  166.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  337.9999  166.3599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  348.0000  149.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  368.0000  149.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  378.0001  131.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  398.0001  131.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.9999  235.6419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
  2 30  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2009-M598-s001

>  <DOI>
10.3390/M598

$$$$

File : molbank-2009-M598-s001-mod.mol

 30 31  0  0  0  0  0  0  0  0999 V2000
   -0.0178    1.4608    0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0230   -0.7066    1.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0251   -0.0153    2.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0453   -0.7059    3.6021 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0638   -2.1053    3.5966 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0617   -2.7966    2.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0361   -2.0984    1.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0859   -2.8473    4.8660 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1032   -4.1509    4.8588 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1238   -4.8415    6.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.9441    6.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6901   -6.6370    7.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1662   -6.2404    8.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0009   -5.1447    8.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9873   -4.4494    7.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1870   -6.9264    9.6049 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0913   -6.4649   10.6104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9737   -7.3548   11.8494 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9420   -6.8607   12.9260 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8244   -7.7506   14.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7927   -7.2565   15.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6750   -8.1464   16.4807 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6433   -7.6523   17.5573 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5257   -8.5422   18.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4940   -8.0481   19.8729 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3764   -8.9380   21.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3447   -8.4438   22.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2270   -9.3338   23.4275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -0.7297   -1.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
  2 30  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2009-M598-s001-mod

>  <DOI>
10.3390/M598

$$$$

File : molbank-2005-M399-s001.mol

 23 25  0  0  0  0  0  0  0  0999 V2000
   -1.4417   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4417   -2.9750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7296   -3.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0176   -2.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0176   -2.1500    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   -0.7296   -1.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6917   -1.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4042   -2.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4004   -2.9785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1121   -3.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8265   -2.9801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8249   -2.1525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1126   -1.7439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5333   -1.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2458   -2.1458    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.2465   -2.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9549   -3.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6672   -2.9669    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6666   -2.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9536   -1.7319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6847   -3.3888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1107   -4.2159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5411   -3.3925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0
 11 12  1  0  0  0  0
  5  6  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 12 14  1  0  0  0  0
  5  7  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  1  2  1  0  0  0  0
  7  8  1  0  0  0  0
  1  6  1  0  0  0  0
  8  9  2  0  0  0  0
  2  3  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 21  1  0  0  0  0
  3  4  1  0  0  0  0
 10 22  1  0  0  0  0
 10 11  2  0  0  0  0
 11 23  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2005-M399-s001

>  <DOI>
10.3390/M399

$$$$

File : molbank-2005-M399-s001-mod.mol

 23 25  0  0  0  0  0  0  0  0999 V2000
    0.5432    1.3872   -0.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8388   -0.4029   -0.3968 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9724   -0.4947   -1.8164 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1303    0.4805   -1.5781 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6178    1.8499   -1.4925 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.8978    2.1034   -0.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6960    2.8286   -1.6868 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1031    4.2058   -1.8376 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4737    4.5630   -3.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9223    5.8314   -3.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0041    6.7370   -2.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6352    6.3720   -0.9257 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1825    5.1094   -0.7945 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7246    7.3531    0.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4089    7.4799    0.8557 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.4780    8.3569    2.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0704    8.8271    2.4089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9247    7.3702    2.8514 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6580    6.2836    1.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8499    6.1635    1.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3966    3.6735   -4.0462 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3041    6.1860   -4.3158 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4660    7.9794   -2.2334 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0
 11 12  1  0  0  0  0
  5  6  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 12 14  1  0  0  0  0
  5  7  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  1  2  1  0  0  0  0
  7  8  1  0  0  0  0
  1  6  1  0  0  0  0
  8  9  2  0  0  0  0
  2  3  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 21  1  0  0  0  0
  3  4  1  0  0  0  0
 10 22  1  0  0  0  0
 10 11  2  0  0  0  0
 11 23  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2005-M399-s001-mod

>  <DOI>
10.3390/M399

$$$$

File : molbank-2005-M398-s001.mol

 26 28  0  0  0  0  0  0  0  0999 V2000
    4.2541   -5.0375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5808   -5.5242    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    3.8375   -6.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6666   -6.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9234   -5.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2375   -3.7458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9068   -3.2633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6500   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8250   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5682   -3.2633    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    0.4003   -3.6883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0165   -4.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3903   -5.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2136   -5.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6285   -4.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2194   -3.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4535   -4.4038    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    2.8583   -3.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8696   -5.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6910   -3.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8401   -4.3934    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   -1.2473   -3.6775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2564   -5.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3379   -1.8041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7121   -5.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3504   -6.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  2  0  0  0  0
  7  8  1  0  0  0  0
 14 15  1  0  0  0  0
  1  2  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  3  4  2  0  0  0  0
 15 17  1  0  0  0  0
  4  5  1  0  0  0  0
 17 18  1  0  0  0  0
 18 10  1  0  0  0  0
  6  7  2  0  0  0  0
 17 19  1  0  0  0  0
 19  2  1  0  0  0  0
  8  9  2  0  0  0  0
  7 20  1  0  0  0  0
 10  6  1  0  0  0  0
 12 21  1  0  0  0  0
  5  1  2  0  0  0  0
 21 22  1  0  0  0  0
  9 10  1  0  0  0  0
 21 23  1  0  0  0  0
 11 12  2  0  0  0  0
  9 24  1  0  0  0  0
  2  3  1  0  0  0  0
  5 25  1  0  0  0  0
 12 13  1  0  0  0  0
  3 26  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2005-M398-s001

>  <DOI>
10.3390/M398

$$$$

File : molbank-2005-M398-s001-mod.mol

 26 28  0  0  0  0  0  0  0  0999 V2000
   -0.0777    2.0373   -0.6961 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962    0.6616   -0.4968 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.4191    0.3992   -0.5426 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0640    1.5681   -0.7635 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1023    2.5795   -0.8558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4743    0.1164   -0.5705 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6322   -0.4781   -0.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7877   -1.3752   -1.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6817   -1.2981   -2.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8555   -0.3845   -1.7231 N   0  0  3  0  0  0  0  0  0  0  0  0
    0.1778   -3.0128   -3.9465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0299   -4.2427   -3.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7270   -4.3141   -2.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2128   -3.1618   -1.5516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0051   -1.9319   -2.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3085   -1.8606   -3.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4985   -0.7638   -1.5684 N   0  0  3  0  0  0  0  0  0  0  0  0
   -2.5435    0.0135   -2.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9699   -0.3189   -0.2766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6263   -0.2380    0.6699 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4630   -5.4109   -3.9299 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.2992   -5.3261   -5.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1427   -6.7181   -3.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4193   -2.0907   -3.5290 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3776    4.0412   -1.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0629   -0.9533   -0.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  2  0  0  0  0
  7  8  1  0  0  0  0
 14 15  1  0  0  0  0
  1  2  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  3  4  2  0  0  0  0
 15 17  1  0  0  0  0
  4  5  1  0  0  0  0
 17 18  1  0  0  0  0
 18 10  1  0  0  0  0
  6  7  2  0  0  0  0
 17 19  1  0  0  0  0
 19  2  1  0  0  0  0
  8  9  2  0  0  0  0
  7 20  1  0  0  0  0
 10  6  1  0  0  0  0
 12 21  1  0  0  0  0
  5  1  2  0  0  0  0
 21 22  1  0  0  0  0
  9 10  1  0  0  0  0
 21 23  1  0  0  0  0
 11 12  2  0  0  0  0
  9 24  1  0  0  0  0
  2  3  1  0  0  0  0
  5 25  1  0  0  0  0
 12 13  1  0  0  0  0
  3 26  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2005-M398-s001-mod

>  <DOI>
10.3390/M398

$$$$

File : molbank-2005-M397-s001.mol

 23 25  0  0  0  0  0  0  0  0999 V2000
    4.2541   -5.0375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5808   -5.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8375   -6.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6666   -6.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9234   -5.5242    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.2375   -3.7458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9068   -3.2633    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.6500   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8250   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5682   -3.2633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4003   -3.6883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0165   -4.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3903   -5.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2136   -5.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6285   -4.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2194   -3.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4535   -4.4038    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    2.8583   -3.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8696   -5.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1347   -1.8074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6910   -3.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7082   -5.2698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1513   -6.9802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  2  0  0  0  0
  2  3  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  7  8  1  0  0  0  0
 14 15  1  0  0  0  0
  1  2  2  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  3  4  2  0  0  0  0
 15 17  1  0  0  0  0
  4  5  1  0  0  0  0
 17 18  1  0  0  0  0
 18 10  1  0  0  0  0
  6  7  1  0  0  0  0
 17 19  1  0  0  0  0
 19  2  1  0  0  0  0
  8  9  2  0  0  0  0
  8 20  1  0  0  0  0
 10  6  2  0  0  0  0
  7 21  1  0  0  0  0
  5  1  1  0  0  0  0
  5 22  1  0  0  0  0
  9 10  1  0  0  0  0
  4 23  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2005-M397-s001

>  <DOI>
10.3390/M397

$$$$

File : molbank-2005-M397-s001-mod.mol

 23 25  0  0  0  0  0  0  0  0999 V2000
   -0.0157    1.3042    0.0092 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3365   -0.4229   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1193    0.6809   -0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3089    1.7599   -0.0010 N   0  0  3  0  0  0  0  0  0  0  0  0
   -3.0924   -3.7080    2.6440 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6040   -4.9204    2.1637 N   0  0  3  0  0  0  0  0  0  0  0  0
   -2.7796   -5.3631    1.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7782   -4.4628    1.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9981   -3.4348    1.9808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9458    0.4363    3.8145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4458    1.4885    3.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0216    1.6809    1.7673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0965    0.8223    1.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5921   -0.2357    1.9525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0205   -0.4261    3.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6568   -1.1063    1.3885 N   0  0  3  0  0  0  0  0  0  0  0  0
   -1.1259   -2.2215    2.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2065   -0.9042    0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9444   -6.6328    0.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8191   -5.5899    2.6344 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7386    3.1605    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6261    0.7015   -0.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  2  0  0  0  0
  2  3  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  7  8  1  0  0  0  0
 14 15  1  0  0  0  0
  1  2  2  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  3  4  2  0  0  0  0
 15 17  1  0  0  0  0
  4  5  1  0  0  0  0
 17 18  1  0  0  0  0
 18 10  1  0  0  0  0
  6  7  1  0  0  0  0
 17 19  1  0  0  0  0
 19  2  1  0  0  0  0
  8  9  2  0  0  0  0
  8 20  1  0  0  0  0
 10  6  2  0  0  0  0
  7 21  1  0  0  0  0
  5  1  1  0  0  0  0
  5 22  1  0  0  0  0
  9 10  1  0  0  0  0
  4 23  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2005-M397-s001-mod

>  <DOI>
10.3390/M397

$$$$

File : molbank-2005-M396-s001.mol

 21 21  0  0  0  0  0  0  0  0999 V2000
    3.0250   -2.2458    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.3516   -2.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6083   -3.5209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4375   -3.5209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6943   -2.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5672   -2.4769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333   -1.6583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6042   -1.6583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4042   -2.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1167   -2.7250    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.8292   -2.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5417   -2.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2542   -2.3083    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.9667   -2.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6792   -2.3042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1185   -3.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5435   -3.5458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9685   -3.5417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2524   -1.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3941   -2.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1081   -2.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
 10 11  1  0  0  0  0
  2  3  2  0  0  0  0
 11 12  1  0  0  0  0
  2  6  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  1  7  1  0  0  0  0
 14 15  1  0  0  0  0
  1  2  1  0  0  0  0
 10 16  1  0  0  0  0
  1  8  1  0  0  0  0
 12 17  2  0  0  0  0
  3  4  1  0  0  0  0
 14 18  2  0  0  0  0
  5  9  1  0  0  0  0
 13 19  1  0  0  0  0
  4  5  2  0  0  0  0
 15 20  1  0  0  0  0
  9 10  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2005-M396-s001

>  <DOI>
10.3390/M396

$$$$

File : molbank-2005-M396-s001-mod.mol

 21 21  0  0  0  0  0  0  0  0999 V2000
   -0.0184    1.5082    0.0103 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.7416    1.8987   -1.2593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0711    0.7705   -1.8762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6173   -0.3905   -1.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0324    3.2994   -1.7330 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4089    2.0590   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7764    2.0226    1.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6090   -0.9000    1.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1012   -1.0813    0.7652 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.7428   -1.8871    1.8965 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2321   -1.9610    1.6787 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1012   -2.7044    2.6600 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3600   -3.1624    1.9696 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2884   -3.8496    2.6534 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2683   -1.7789   -0.4707 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7291   -1.4245    0.7177 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5336   -2.9109    0.8007 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4650   -1.7785    3.8224 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4756   -4.2587    1.9243 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4114   -5.0243    2.8619 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
 10 11  1  0  0  0  0
  2  3  2  0  0  0  0
 11 12  1  0  0  0  0
  2  6  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  1  7  1  0  0  0  0
 14 15  1  0  0  0  0
  1  2  1  0  0  0  0
 10 16  1  0  0  0  0
  1  8  1  0  0  0  0
 12 17  2  0  0  0  0
  3  4  1  0  0  0  0
 14 18  2  0  0  0  0
  5  9  1  0  0  0  0
 13 19  1  0  0  0  0
  4  5  2  0  0  0  0
 15 20  1  0  0  0  0
  9 10  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2005-M396-s001-mod

>  <DOI>
10.3390/M396

$$$$

File : molbank-2005-M395-s002.mol

 18 18  0  0  0  0  0  0  0  0999 V2000
   -3.2146    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2146   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5002   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7857   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7857    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5002    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0712   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0712    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3577   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0722   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0722    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0712    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3577   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7857   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2146   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5002   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  8 11  2  0
 11 12  1  0
 12 13  2  0
 10 14  1  0
 11 15  1  0
 12 16  1  0
 16 18  1  0
 17 18  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  16  17  18
M  SBL   1  1  16
M  SMT   1 OEt
M  SBV   1 16   -7.0048    3.9806
M  END
>  <MOL_ID>
molbank-2005-M395-s002

>  <DOI>
10.3390/M395

$$$$

File : molbank-2005-M395-s002-mod.mol

 18 18  0  0  0  0  0  0  0  0999 V2000
   -0.5269    2.6435   -0.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8187    1.2933    0.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2055    0.3660    0.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5216    0.7887    0.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8135    2.1388    0.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7892    3.0663   -0.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8219    3.1921   -1.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6071    3.9777   -1.5030 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3941    3.7191   -0.9311 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2482    2.5997    0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7179    4.9372   -2.4465 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5586    5.5522   -2.9674 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4575    5.1407   -2.6521 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6498    3.0522    1.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0788    5.3516   -2.9436 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6716    6.5965   -3.8150 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7840    8.3325   -5.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4573    7.1702   -4.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  8 11  2  0
 11 12  1  0
 12 13  2  0
 10 14  1  0
 11 15  1  0
 12 16  1  0
 16 18  1  0
 17 18  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  16  17  18
M  SBL   1  1  16
M  SMT   1 OEt
M  SBV   1 16   -7.0048    3.9806
M  END
>  <MOL_ID>
molbank-2005-M395-s002-mod

>  <DOI>
10.3390/M395

$$$$

File : molbank-2005-M394-s001.mol

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.2533   -4.2181    0.0128 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0544   -4.4139    0.0123 S   0  0  3  0  0  0  0  0  0  0  0  0
    4.8384   -4.6606    0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4935   -3.7158   -0.0375 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6047   -5.1035    0.0477 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0148   -5.4634    0.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7978   -5.7099    0.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4038   -5.1550    0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2215   -4.3504   -0.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4387   -4.1075   -0.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1911   -5.4014    0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1348   -4.5390    0.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4953   -3.9475    0.0232 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.1009   -3.5630   -0.0062 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.8628   -4.2144    0.0358 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.9890   -2.8122   -0.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8098   -4.0248    0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5133   -4.5818    0.0389 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.5160   -5.0833    0.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000   -3.4622    0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -4.6410    0.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  8 11  1  0  0  0  0
  3  6  2  0  0  0  0
  1  2  1  0  0  0  0
  6  7  1  0  0  0  0
  2  4  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 14  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 15  1  0  0  0  0
  2  5  2  0  0  0  0
 12 19  2  0  0  0  0
  9 10  2  0  0  0  0
 13 20  1  0  0  0  0
 10  3  1  0  0  0  0
 13 21  1  0  0  0  0
 18  1  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2005-M394-s001

>  <DOI>
10.3390/M394

$$$$

File : molbank-2005-M394-s001-mod.mol

 21 23  0  0  0  0  0  0  0  0999 V2000
   -0.2366    1.8656    0.9812 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3127    0.2418    1.2971 S   0  0  3  0  0  0  0  0  0  0  0  0
    0.5853   -0.0426    2.7861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6733   -0.0471    1.5876 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4146   -0.4031    0.2605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0624    0.0164    4.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6421   -0.2066    5.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9943   -0.4891    5.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6420   -0.5485    3.9027 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9365   -0.3302    2.7342 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7625   -0.7318    6.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2776    4.0861   -0.7220 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8966    4.7117    0.5194 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.7754    4.6471    1.6016 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.8539    3.6869   -0.3089 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.5052    4.8384    0.6986 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6579    3.1301    1.9448 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0513    2.4924    0.6736 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8384    3.9271   -1.8952 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1175    3.9066    0.9690 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2878    6.1651    0.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  8 11  1  0  0  0  0
  3  6  2  0  0  0  0
  1  2  1  0  0  0  0
  6  7  1  0  0  0  0
  2  4  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 14  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 15  1  0  0  0  0
  2  5  2  0  0  0  0
 12 19  2  0  0  0  0
  9 10  2  0  0  0  0
 13 20  1  0  0  0  0
 10  3  1  0  0  0  0
 13 21  1  0  0  0  0
 18  1  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2005-M394-s001-mod

>  <DOI>
10.3390/M394

$$$$

File : molbank-2005-M393-s001.mol

 17 18  0  0  0  0  0  0  0  0999 V2000
   -0.4234   -0.5403    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.9050   -1.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4167   -1.8751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3625   -0.7913    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.3662   -1.6208    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.1564   -1.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6410   -1.2003    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.1503   -0.5315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3480    0.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6823    0.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2500   -0.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3500   -0.7833    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.0678   -1.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9333   -0.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7583   -0.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0625   -2.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7819   -0.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  1 10  1  0  0  0  0
  4  1  1  0  0  0  0
  1 11  1  0  0  0  0
  1  2  1  0  0  0  0
  7 12  1  0  0  0  0
  2  3  1  0  0  0  0
 12 13  1  0  0  0  0
  3  5  1  0  0  0  0
 12 14  1  0  0  0  0
  5  6  1  0  0  0  0
 12 15  1  0  0  0  0
  6  7  1  0  0  0  0
 13 16  2  0  0  0  0
  7  8  1  0  0  0  0
 13 17  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2005-M393-s001

>  <DOI>
10.3390/M393

$$$$

File : molbank-2005-M393-s001-mod.mol

 17 18  0  0  0  0  0  0  0  0999 V2000
   -0.0187    1.5258    0.0104 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.6287    2.0505    1.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0293    3.4745    1.4441 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4199    2.0839   -0.0003 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.4176    3.3127    0.9405 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.7664    4.5001    0.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4643    3.7901   -1.1742 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.7139    2.5665   -1.3229 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4409    1.0375    0.4507 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8056    2.0546   -1.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3661    4.6398   -2.4427 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.0517    3.9265   -3.5795 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8939    4.8629   -2.7945 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0441    5.9907   -2.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5658    2.8496   -3.3941 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0958    4.5570   -4.9475 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  1 10  1  0  0  0  0
  4  1  1  0  0  0  0
  1 11  1  0  0  0  0
  1  2  1  0  0  0  0
  7 12  1  0  0  0  0
  2  3  1  0  0  0  0
 12 13  1  0  0  0  0
  3  5  1  0  0  0  0
 12 14  1  0  0  0  0
  5  6  1  0  0  0  0
 12 15  1  0  0  0  0
  6  7  1  0  0  0  0
 13 16  2  0  0  0  0
  7  8  1  0  0  0  0
 13 17  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2005-M393-s001-mod

>  <DOI>
10.3390/M393

$$$$

File : molbank-2009-M597-s001.mol

 26 27  0  0  0  0  0  0  0  0999 V2000
   10.1637   -1.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8041   -1.7895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1517   -2.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8588   -2.4107    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8707   -1.1846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8145   -0.5628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2296   -0.5739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7922   -3.0156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2082   -3.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8477   -3.6358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1965   -4.2515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9056   -4.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2644   -3.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9135   -3.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2558   -4.8731    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
   12.6042   -5.4833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6404   -5.2238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8741   -4.5273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9379   -0.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2968    0.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0043    0.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3631    0.6325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0136    1.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3016    1.2527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9460    0.6422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3717    1.8607    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  5  7  1  4  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  1  5  1  0  0  0  0
 12 15  1  0  0  0  0
  3  8  2  0  0  0  0
 15 16  1  0  0  0  0
  2  3  1  0  0  0  0
 15 17  2  0  0  0  0
  4  9  1  0  0  0  0
 15 18  2  0  0  0  0
  3  4  1  0  0  0  0
  7 19  2  0  0  0  0
  9 10  2  0  0  0  0
 19 20  1  0  0  0  0
  1  2  1  0  0  0  0
 20 21  2  0  0  0  0
 10 11  1  0  0  0  0
 21 22  1  0  0  0  0
  1  6  2  0  0  0  0
 22 23  2  0  0  0  0
 11 12  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 12 13  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2009-M597-s001

>  <DOI>
10.3390/M597

$$$$

File : molbank-2009-M597-s001-mod.mol

 26 27  0  0  0  0  0  0  0  0999 V2000
   -0.0159    1.3434    0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2788    2.1147    0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9831    3.5924    0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9955    4.4821    0.0071 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0025   -0.0043    0.0117 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0746    1.9355    0.0227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2010   -0.7213    0.0160 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1658    3.9810    0.0155 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7232    5.8513   -0.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5932    6.3803    0.5212 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3304    7.7331    0.4298 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909    8.5605   -0.2681 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3169    8.0369   -0.8765 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5854    6.6850   -0.7887 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8516   10.2858   -0.3829 S   0  0  3  0  0  0  0  0  0  0  0  0
    1.5879   11.0171    0.9075 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5243   10.7505   -1.5451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5476   10.4337   -0.1833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1833   -2.0188    0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4502   -2.7736    0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4346   -4.1705    0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6228   -4.8703    0.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8299   -4.1912    0.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8523   -2.8065    0.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6711   -2.0948    0.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3213   -5.0797    0.0324 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  5  7  1  4  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  1  5  1  0  0  0  0
 12 15  1  0  0  0  0
  3  8  2  0  0  0  0
 15 16  1  0  0  0  0
  2  3  1  0  0  0  0
 15 17  2  0  0  0  0
  4  9  1  0  0  0  0
 15 18  2  0  0  0  0
  3  4  1  0  0  0  0
  7 19  2  0  0  0  0
  9 10  2  0  0  0  0
 19 20  1  0  0  0  0
  1  2  1  0  0  0  0
 20 21  2  0  0  0  0
 10 11  1  0  0  0  0
 21 22  1  0  0  0  0
  1  6  2  0  0  0  0
 22 23  2  0  0  0  0
 11 12  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 12 13  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2009-M597-s001-mod

>  <DOI>
10.3390/M597

$$$$

File : molbank-2009-M596-s001.mol

128129  0  0  0  0  0  0  0  0999 V2000
   10.1956   -4.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3706   -4.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1157   -5.4794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7831   -5.9643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4506   -5.4794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2325   -5.7334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4040   -6.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1886   -6.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8017   -6.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6302   -5.4363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8456   -5.1814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5836   -6.4974    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   10.9101   -4.2823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6221   -4.6933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9101   -3.4601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6123   -4.1114    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6221   -3.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6221   -2.2269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3341   -3.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3341   -2.6380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6824   -3.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2637   -4.2387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0509   -5.0328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2568   -5.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6755   -4.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8882   -3.8701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8813   -4.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3000   -4.2957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5059   -4.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2931   -5.3026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1436   -4.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1436   -4.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4291   -5.3427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7147   -4.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7147   -4.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4291   -3.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4291   -2.8706    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -6.7851   -5.5483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0732   -5.9594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4633    3.4505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7488    3.8630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0368    3.4520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7488    4.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4608    5.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4608    5.9184    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3248    3.8630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0368    2.6298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1728    6.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3996   -4.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5746   -4.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3197   -5.4794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9871   -5.9643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6546   -5.4794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4365   -5.7334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6080   -6.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3926   -6.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0057   -6.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8342   -5.4363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0496   -5.1814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7876   -6.4974    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.1141   -4.2823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8261   -4.6933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8163   -4.1114    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1141   -3.4601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8261   -3.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5381   -3.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8261   -2.2269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5381   -2.6380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8864   -3.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4677   -4.2387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2549   -5.0328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4608   -5.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8795   -4.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0923   -3.8701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0853   -4.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5040   -4.2957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7099   -4.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4971   -5.3026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8741   -5.1481    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1596   -4.7356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4476   -5.1467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1596   -3.9135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8716   -3.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8716   -2.6803    0.0000 S   0  3  0  0  0  0  0  0  0  0  0  0
  -10.7356   -4.7356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4476   -5.9688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5836   -2.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1596   -2.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0237   -5.1467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0237   -5.9688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3117   -4.7356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3117   -5.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7360   -5.2986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3250   -6.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7360   -6.7226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5582   -6.7226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9692   -6.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5582   -5.2986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7914   -6.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2024   -5.2986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0246   -5.2986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4356   -6.0106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0729   -2.8336    0.0000 I   0  5  0  0  0  0  0  0  0  0  0  0
    5.2813    3.9164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9958    4.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7078    3.9179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9958    5.1511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2838    5.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2838    6.3843    0.0000 S   0  3  0  0  0  0  0  0  0  0  0  0
    7.4197    4.3289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7078    3.0957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5718    6.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9958    6.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1317    3.9179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1317    3.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8437    4.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8437    3.5068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4194    3.7660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8304    3.0540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4194    2.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5972    2.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1862    3.0540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5972    3.7660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3640    3.0540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9530    3.7660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1308    3.7660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7198    3.0540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0825    6.2310    0.0000 I   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  5  1  1  0  0  0
  5  6  1  6  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 11  6  1  0  0  0
  9 12  1  0  0  0
  1 13  1  6  0  0
 13 14  2  0  0  0
 13 15  1  0  0  0
  1 16  1  1  0  0
 15 17  1  0  0  0
 17 18  1  0  0  0
 17 19  1  0  0  0
 17 20  1  0  0  0
 16 29  1  0  0  0
 21 22  2  0  0  0
 22 23  1  0  0  0
 23 24  2  0  0  0
 24 25  1  0  0  0
 25 26  2  0  0  0
 21 26  1  0  0  0
 25 27  1  0  0  0
 27 28  1  0  0  0
 28 29  1  0  0  0
 29 30  2  0  0  0
 31 32  2  0  0  0
 32 33  1  0  0  0
 33 34  2  0  0  0
 34 35  1  0  0  0
 35 36  2  0  0  0
 36 31  1  0  0  0
 36 37  1  0  0  0
 33 38  1  0  0  0
 38 39  2  0  0  0
 40 41  1  0  0  0
 41 42  1  0  0  0
 41 43  1  0  0  0
 43 44  1  0  0  0
 44 45  1  0  0  0
 42 46  1  0  0  0
 42 47  2  0  0  0
 45 48  1  0  0  0
 49 50  1  0  0  0
 50 51  1  0  0  0
 51 52  1  0  0  0
 52 53  1  0  0  0
 53 49  1  0  0  0
 53 54  1  1  0  0
 54 55  2  0  0  0
 55 56  1  0  0  0
 56 57  2  0  0  0
 57 58  1  0  0  0
 58 59  2  0  0  0
 59 54  1  0  0  0
 57 60  1  0  0  0
 49 61  1  1  0  0
 61 62  2  0  0  0
 49 63  1  6  0  0
 61 64  1  0  0  0
 64 65  1  0  0  0
 65 66  1  0  0  0
 65 67  1  0  0  0
 65 68  1  0  0  0
 63 77  1  0  0  0
 69 70  2  0  0  0
 70 71  1  0  0  0
 71 72  2  0  0  0
 72 73  1  0  0  0
 73 74  2  0  0  0
 69 74  1  0  0  0
 73 75  1  0  0  0
 75 76  1  0  0  0
 76 77  1  0  0  0
 77 78  2  0  0  0
 79 80  1  0  0  0
 80 81  1  0  0  0
 80 82  1  0  0  0
 82 83  1  0  0  0
 83 84  1  0  0  0
 81 85  1  0  0  0
 81 86  2  0  0  0
 84 87  1  0  0  0
 84 88  1  0  0  0
 85 89  1  0  0  0
 89 90  1  0  0  0
 89 91  1  0  0  0
 89 92  1  0  0  0
 79101  1  0  0  0
 93 94  2  0  0  0
 94 95  1  0  0  0
 95 96  2  0  0  0
 96 97  1  0  0  0
 97 98  2  0  0  0
 93 98  1  0  0  0
 97 99  1  0  0  0
 99100  1  0  0  0
100101  1  0  0  0
101102  2  0  0  0
104105  1  0  0  0
105106  1  0  0  0
105107  1  0  0  0
107108  1  0  0  0
108109  1  0  0  0
106110  1  0  0  0
106111  2  0  0  0
109112  1  0  0  0
109113  1  0  0  0
110114  1  0  0  0
114115  1  0  0  0
114116  1  0  0  0
114117  1  0  0  0
104126  1  0  0  0
118119  2  0  0  0
119120  1  0  0  0
120121  2  0  0  0
121122  1  0  0  0
122123  2  0  0  0
118123  1  0  0  0
122124  1  0  0  0
124125  1  0  0  0
125126  1  0  0  0
126127  2  0  0  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1 10  21  22  23  24  25  26  27  28  29  30
M  SBL   1  1  22
M  SMT   1 ^Cbz
M  SBV   1 22  -15.3502   12.0442
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  38  39
M  SBL   2  1  40
M  SMT   2 CHO
M  SBV   2 40  -15.5998   12.2358
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3 10  69  70  71  72  73  74  75  76  77  78
M  SBL   3  1  71
M  SMT   3 ^Cbz
M  SBV   3 71  -15.3502   12.0442
M  STY  1   4 SUP
M  SLB  1   4   4
M  SAL   4 10  93  94  95  96  97  98  99 100 101 102
M  SBL   4  1  95
M  SMT   4 ^Cbz
M  SBV   4 95  -15.3943   12.2908
M  STY  1   5 SUP
M  SLB  1   5   5
M  SAL   5 10 118 119 120 121 122 123 124 125 126 127
M  SBL   5  1 119
M  SMT   5 ^Cbz
M  SBV   5119  -15.3943   12.2908
M  END
>  <MOL_ID>
molbank-2009-M596-s001

>  <DOI>
10.3390/M596

$$$$

File : molbank-2009-M596-s001-mod.mol

128129  0  0  0  0  0  0  0  0999 V2000
   -0.0309    1.7819    0.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1655    0.2448    0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2525   -0.2388    0.4290 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1219    0.7643   -0.1389 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4863    2.0367    0.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7852    2.9537   -1.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9150    4.3137   -0.8780 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1895    5.1551   -1.9397 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3345    4.6361   -3.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2045    3.2752   -3.4245 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9352    2.4340   -2.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7095    5.7868   -4.6666 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7481    2.4686   -0.9764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8994    1.8969   -2.0301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2189    3.7153   -0.8157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5531    2.2386    1.4475 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8991    4.3144   -1.9500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1128    3.4619   -2.3253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3614    5.7253   -1.5803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9397    4.3875   -3.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2938    2.4231    6.9408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7372    3.7251    7.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8558    4.5362    5.9653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5311    4.0452    4.7146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0877    2.7431    4.5769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9691    1.9321    5.6900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7338    2.2079    3.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3288    2.4577    2.9451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8489    2.0380    1.7593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5840    1.4782    0.9701 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7095   14.9010   12.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7282   13.5229   12.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9510   12.8435   12.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1467   13.5696   12.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1123   14.9474   12.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8976   15.6133   12.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8612   17.5039   12.1259 Br  0  0  0  0  0  0  0  0  0  0  0  0
    8.9793   11.3727   12.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0409   10.7868   12.0784 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4686   25.7538   20.0378 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4886   24.2850   20.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0791   23.7629   20.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1164   23.7906   18.7250 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5853   24.2156   18.6728 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3297   23.6295   17.1259 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.8595   22.5039   20.5489 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1467   24.4775   19.8560 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0405   24.2203   17.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5542   32.6125   31.7484 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5201   31.0686   31.6393 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9181   30.7538   31.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7800   31.7177   31.6910 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.0559   32.9583   31.7443 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4130   33.7064   33.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4409   35.0885   33.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7679   35.7750   34.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0672   35.0789   35.3122 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0391   33.6960   35.3138 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7069   33.0104   34.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5152   36.0176   36.8915 Br  0  0  0  0  0  0  0  0  0  0  0  0
   31.9124   33.0647   33.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8958   32.3289   33.9929 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.8843   33.2227   30.5973 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.3590   34.2849   33.1158 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.7589   34.6535   34.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8230   34.6107   35.4841 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1845   36.0681   34.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6368   33.6699   34.7240 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0405   35.8714   26.8927 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0966   35.2507   25.6589 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6245   33.9779   25.5489 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0963   33.3258   26.6728 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0402   33.9465   27.9067 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5122   35.2193   28.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5545   33.2356   29.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9623   33.5410   29.3134 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.5780   32.9802   30.3713 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9558   32.2553   31.1223 O   0  0  0  0  0  0  0  0  0  0  0  0
   44.3961   46.3400   46.5335 N   0  0  0  0  0  0  0  0  0  0  0  0
   44.4159   44.8752   46.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.1410   44.3521   47.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.5348   44.3747   45.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.8857   44.8010   44.5064 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.0267   44.2075   42.7980 S   0  3  0  0  0  0  0  0  0  0  0  0
   42.9376   43.0290   47.2338 O   0  0  0  0  0  0  0  0  0  0  0  0
   42.3018   45.1238   47.5356 O   0  0  0  0  0  0  0  0  0  0  0  0
   44.8995   45.3022   41.8915 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.6651   44.8008   42.2938 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.6870   42.5970   47.8319 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.5152   43.1328   47.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.6355   41.0681   47.8580 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.5926   43.1350   49.2611 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.2917   52.6020   45.3518 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.2033   53.2795   46.5535 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.3146   52.5892   47.7460 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.5142   51.2213   47.7367 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.6026   50.5438   46.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.4914   51.2342   45.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.8203   49.0527   46.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.5357   48.3759   46.5336 O   0  0  0  0  0  0  0  0  0  0  0  0
   45.5540   47.0297   46.5261 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.6144   46.4366   46.5128 O   0  0  0  0  0  0  0  0  0  0  0  0
   52.6651   58.2795   54.2611 I   0  5  0  0  0  0  0  0  0  0  0  0
   61.5460   68.5514   63.9031 N   0  0  0  0  0  0  0  0  0  0  0  0
   61.5658   67.0866   63.8951 C   0  0  0  0  0  0  0  0  0  0  0  0
   60.2909   66.5635   64.5050 C   0  0  0  0  0  0  0  0  0  0  0  0
   61.6847   66.5860   62.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
   63.0356   67.0123   61.8760 C   0  0  0  0  0  0  0  0  0  0  0  0
   63.1766   66.4189   60.1677 S   0  3  0  0  0  0  0  0  0  0  0  0
   60.0875   65.2404   64.6035 O   0  0  0  0  0  0  0  0  0  0  0  0
   59.4517   67.3352   64.9053 O   0  0  0  0  0  0  0  0  0  0  0  0
   62.0495   67.5136   59.2611 C   0  0  0  0  0  0  0  0  0  0  0  0
   64.8150   67.0122   59.6635 C   0  0  0  0  0  0  0  0  0  0  0  0
   58.8369   64.8084   65.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
   57.6651   65.3442   64.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
   58.7854   63.2795   65.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
   58.7425   65.3464   66.6308 C   0  0  0  0  0  0  0  0  0  0  0  0
   63.4416   74.8134   62.7215 C   0  0  0  0  0  0  0  0  0  0  0  0
   63.3532   75.4909   63.9232 C   0  0  0  0  0  0  0  0  0  0  0  0
   63.4645   74.8005   65.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
   63.6642   73.4327   65.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
   63.7526   72.7552   63.9047 C   0  0  0  0  0  0  0  0  0  0  0  0
   63.6413   73.4456   62.7122 C   0  0  0  0  0  0  0  0  0  0  0  0
   63.9702   71.2641   63.8946 C   0  0  0  0  0  0  0  0  0  0  0  0
   62.6856   70.5873   63.9032 O   0  0  0  0  0  0  0  0  0  0  0  0
   62.7039   69.2411   63.8958 C   0  0  0  0  0  0  0  0  0  0  0  0
   63.7643   68.6479   63.8825 O   0  0  0  0  0  0  0  0  0  0  0  0
   69.8150   80.4909   71.6308 I   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  5  1  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 11  6  1  0  0  0
  9 12  1  0  0  0
  1 13  1  0  0  0
 13 14  2  0  0  0
 13 15  1  0  0  0
  1 16  1  0  0  0
 15 17  1  0  0  0
 17 18  1  0  0  0
 17 19  1  0  0  0
 17 20  1  0  0  0
 16 29  1  0  0  0
 21 22  2  0  0  0
 22 23  1  0  0  0
 23 24  2  0  0  0
 24 25  1  0  0  0
 25 26  2  0  0  0
 21 26  1  0  0  0
 25 27  1  0  0  0
 27 28  1  0  0  0
 28 29  1  0  0  0
 29 30  2  0  0  0
 31 32  2  0  0  0
 32 33  1  0  0  0
 33 34  2  0  0  0
 34 35  1  0  0  0
 35 36  2  0  0  0
 36 31  1  0  0  0
 36 37  1  0  0  0
 33 38  1  0  0  0
 38 39  2  0  0  0
 40 41  1  0  0  0
 41 42  1  0  0  0
 41 43  1  0  0  0
 43 44  1  0  0  0
 44 45  1  0  0  0
 42 46  1  0  0  0
 42 47  2  0  0  0
 45 48  1  0  0  0
 49 50  1  0  0  0
 50 51  1  0  0  0
 51 52  1  0  0  0
 52 53  1  0  0  0
 53 49  1  0  0  0
 53 54  1  0  0  0
 54 55  2  0  0  0
 55 56  1  0  0  0
 56 57  2  0  0  0
 57 58  1  0  0  0
 58 59  2  0  0  0
 59 54  1  0  0  0
 57 60  1  0  0  0
 49 61  1  0  0  0
 61 62  2  0  0  0
 49 63  1  0  0  0
 61 64  1  0  0  0
 64 65  1  0  0  0
 65 66  1  0  0  0
 65 67  1  0  0  0
 65 68  1  0  0  0
 63 77  1  0  0  0
 69 70  2  0  0  0
 70 71  1  0  0  0
 71 72  2  0  0  0
 72 73  1  0  0  0
 73 74  2  0  0  0
 69 74  1  0  0  0
 73 75  1  0  0  0
 75 76  1  0  0  0
 76 77  1  0  0  0
 77 78  2  0  0  0
 79 80  1  0  0  0
 80 81  1  0  0  0
 80 82  1  0  0  0
 82 83  1  0  0  0
 83 84  1  0  0  0
 81 85  1  0  0  0
 81 86  2  0  0  0
 84 87  1  0  0  0
 84 88  1  0  0  0
 85 89  1  0  0  0
 89 90  1  0  0  0
 89 91  1  0  0  0
 89 92  1  0  0  0
 79101  1  0  0  0
 93 94  2  0  0  0
 94 95  1  0  0  0
 95 96  2  0  0  0
 96 97  1  0  0  0
 97 98  2  0  0  0
 93 98  1  0  0  0
 97 99  1  0  0  0
 99100  1  0  0  0
100101  1  0  0  0
101102  2  0  0  0
104105  1  0  0  0
105106  1  0  0  0
105107  1  0  0  0
107108  1  0  0  0
108109  1  0  0  0
106110  1  0  0  0
106111  2  0  0  0
109112  1  0  0  0
109113  1  0  0  0
110114  1  0  0  0
114115  1  0  0  0
114116  1  0  0  0
114117  1  0  0  0
104126  1  0  0  0
118119  2  0  0  0
119120  1  0  0  0
120121  2  0  0  0
121122  1  0  0  0
122123  2  0  0  0
118123  1  0  0  0
122124  1  0  0  0
124125  1  0  0  0
125126  1  0  0  0
126127  2  0  0  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1 10  21  22  23  24  25  26  27  28  29  30
M  SBL   1  1  22
M  SMT   1 ^Cbz
M  SBV   1 22  -15.3502   12.0442
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  38  39
M  SBL   2  1  40
M  SMT   2 CHO
M  SBV   2 40  -15.5998   12.2358
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3 10  69  70  71  72  73  74  75  76  77  78
M  SBL   3  1  71
M  SMT   3 ^Cbz
M  SBV   3 71  -15.3502   12.0442
M  STY  1   4 SUP
M  SLB  1   4   4
M  SAL   4 10  93  94  95  96  97  98  99 100 101 102
M  SBL   4  1  95
M  SMT   4 ^Cbz
M  SBV   4 95  -15.3943   12.2908
M  STY  1   5 SUP
M  SLB  1   5   5
M  SAL   5 10 118 119 120 121 122 123 124 125 126 127
M  SBL   5  1 119
M  SMT   5 ^Cbz
M  SBV   5119  -15.3943   12.2908
M  END
>  <MOL_ID>
molbank-2009-M596-s001-mod

>  <DOI>
10.3390/M596

$$$$

File : molbank-2009-M595-s001.mol

 16 17  0  0  0  0  0  0  0  0999 V2000
   -1.1889   -2.5041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1901   -3.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5753   -3.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5771   -2.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0341   -2.5005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0375   -3.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6524   -3.5638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2680   -3.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2647   -2.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6458   -2.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8768   -2.1384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6415   -1.4313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2528   -1.0734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2485   -0.3651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8598   -0.0072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6329   -0.0147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5  6  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
  2  3  1  0  0  0  0
 12 13  1  0  0  0  0
  3  6  2  0  0  0  0
 13 14  1  0  0  0  0
  1  2  2  0  0  0  0
 14 15  1  0  0  0  0
  5  4  2  0  0  0  0
 14 16  2  0  0  0  0
M  END
>  <MOL_ID>
molbank-2009-M595-s001

>  <DOI>
10.3390/M595

$$$$

File : molbank-2009-M595-s001-mod.mol

 16 17  0  0  0  0  0  0  0  0999 V2000
    0.0882    1.3718   -0.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2647    2.0753    0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4307    1.4213    0.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0738   -0.0050   -0.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2521   -0.6942    0.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4478    0.0217    0.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6819   -0.6976    0.6496 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7126   -2.0449    0.7135 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5554   -2.8248    0.4994 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2776   -2.1656    0.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6165   -4.0426    0.5635 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1307   -2.9054   -0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2054   -4.2604   -0.1251 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9225   -4.9920   -0.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8485   -6.3333   -0.3291 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0064   -4.4423   -0.2058 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5  6  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
  2  3  1  0  0  0  0
 12 13  1  0  0  0  0
  3  6  2  0  0  0  0
 13 14  1  0  0  0  0
  1  2  2  0  0  0  0
 14 15  1  0  0  0  0
  5  4  2  0  0  0  0
 14 16  2  0  0  0  0
M  END
>  <MOL_ID>
molbank-2009-M595-s001-mod

>  <DOI>
10.3390/M595

$$$$

File : molbank-2009-M594-s001.mol

147148  0  0  0  0  0  0  0  0999 V2000
   10.7149   -4.9360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8899   -4.9360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6349   -5.7206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3024   -6.2056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9698   -5.7206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7517   -5.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9232   -6.7817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7078   -7.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3209   -6.4846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1494   -5.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3648   -5.4227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1028   -6.7386    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   11.4293   -4.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1413   -4.9346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4293   -3.7014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1315   -4.3527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1413   -3.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8558   -3.7028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5703   -3.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5703   -2.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8558   -2.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1413   -2.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4293   -2.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2822   -3.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7173   -2.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4293   -1.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8192   -4.5369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4006   -5.1183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8192   -5.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9819   -4.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9819   -5.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0251   -4.7497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8123   -5.5438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6244   -3.8228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6244   -4.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9099   -5.0603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1955   -4.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1955   -3.8228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9099   -3.4103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9099   -2.5882    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -6.2659   -5.2659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5539   -5.6769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9189   -5.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0939   -5.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8389   -5.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5064   -6.2890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1738   -5.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9557   -6.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1272   -6.8651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9118   -7.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5249   -6.5680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3534   -5.7610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5688   -5.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3068   -6.8220    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.6333   -4.6069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3453   -5.0180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6333   -3.7848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3355   -4.4360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3453   -3.3737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0598   -3.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7743   -3.3737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7743   -2.5487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0598   -2.1362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3453   -2.5487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6333   -2.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4863   -3.7848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9213   -2.5487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6333   -1.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0232   -4.6203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6046   -5.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0232   -5.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1859   -4.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1859   -5.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2291   -4.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0163   -5.6272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9440    3.7752    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2296    4.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5176    3.7766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2296    5.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9416    5.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9416    6.2430    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8056    4.1877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5176    2.9545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6535    6.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3680    3.7752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0800    4.1863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6689    4.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4911    3.4743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7920    4.5973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6560    4.1863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6560    5.0084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8005    4.2411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5150    4.6536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2270    4.2425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5150    5.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8030    5.8868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8030    6.7089    0.0000 S   0  3  0  0  0  0  0  0  0  0  0  0
    7.9390    4.6536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2270    3.4204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0910    7.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6510    4.2425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6510    3.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3654    3.0050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0799    3.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0799    4.2425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3654    4.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3654    5.4772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3654    2.1829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0774    5.8882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6534    5.8882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5150    7.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1565    3.6245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8685    4.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2796    3.3236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4574    4.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5805    4.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4445    4.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7325    3.6245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6017    6.5557    0.0000 I   0  5  0  0  0  0  0  0  0  0  0  0
  -13.2143   -4.4997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4998   -4.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7878   -4.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4998   -3.2650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2118   -2.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2118   -2.0318    0.0000 S   0  3  0  0  0  0  0  0  0  0  0  0
  -11.0758   -4.0872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7878   -5.3204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9238   -1.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3638   -4.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3638   -5.3232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6493   -5.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9349   -5.3232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9349   -4.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6493   -4.0857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6493   -3.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6493   -6.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9374   -2.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3613   -2.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4998   -1.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8583   -5.1163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1463   -4.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7352   -5.4172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5573   -3.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4343   -4.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5703   -4.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2822   -5.1163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4131   -2.1851    0.0000 I   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  5  1  1  0  0  0
  5  6  1  6  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 11  6  1  0  0  0
  9 12  1  0  0  0
  1 13  1  6  0  0
 13 14  2  0  0  0
 13 15  1  0  0  0
  1 16  1  1  0  0
 17 15  1  1  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 21 22  1  0  0  0
 22 17  1  0  0  0
 22 23  1  6  0  0
 19 24  1  1  0  0
 23 25  1  6  0  0
 23 26  1  6  0  0
 16 32  1  0  0  0
 27 28  1  0  0  0
 28 29  1  0  0  0
 28 30  1  0  0  0
 28 31  1  0  0  0
 32 33  2  0  0  0
 27 32  1  0  0  0
 34 35  2  0  0  0
 35 36  1  0  0  0
 36 37  2  0  0  0
 37 38  1  0  0  0
 38 39  2  0  0  0
 39 34  1  0  0  0
 39 40  1  0  0  0
 36 41  1  0  0  0
 41 42  2  0  0  0
 43 44  1  0  0  0
 44 45  1  0  0  0
 45 46  1  0  0  0
 46 47  1  0  0  0
 47 43  1  0  0  0
 47 48  1  1  0  0
 48 49  2  0  0  0
 49 50  1  0  0  0
 50 51  2  0  0  0
 51 52  1  0  0  0
 52 53  2  0  0  0
 53 48  1  0  0  0
 51 54  1  0  0  0
 43 55  1  1  0  0
 55 56  2  0  0  0
 55 57  1  0  0  0
 43 58  1  6  0  0
 59 57  1  1  0  0
 59 60  1  0  0  0
 60 61  1  0  0  0
 61 62  1  0  0  0
 62 63  1  0  0  0
 63 64  1  0  0  0
 64 59  1  0  0  0
 64 65  1  6  0  0
 61 66  1  1  0  0
 65 67  1  6  0  0
 65 68  1  6  0  0
 58 74  1  0  0  0
 69 70  1  0  0  0
 70 71  1  0  0  0
 70 72  1  0  0  0
 70 73  1  0  0  0
 74 75  2  0  0  0
 69 74  1  0  0  0
 76 77  1  0  0  0
 77 78  1  0  0  0
 77 79  1  0  0  0
 79 80  1  0  0  0
 80 81  1  0  0  0
 78 82  1  0  0  0
 78 83  2  0  0  0
 81 84  1  0  0  0
 76 90  1  0  0  0
 85 86  1  0  0  0
 86 87  1  0  0  0
 86 88  1  0  0  0
 86 89  1  0  0  0
 90 91  2  0  0  0
 85 90  1  0  0  0
 92 93  1  0  0  0
 93 94  1  0  0  0
 93 95  1  0  0  0
 95 96  1  0  0  0
 96 97  1  0  0  0
 94 98  1  0  0  0
 94 99  2  0  0  0
 97100  1  0  0  0
101 98  1  1  0  0
101102  1  0  0  0
102103  1  0  0  0
103104  1  0  0  0
104105  1  0  0  0
105106  1  0  0  0
106101  1  0  0  0
106107  1  6  0  0
103108  1  1  0  0
107109  1  6  0  0
107110  1  6  0  0
 97111  1  0  0  0
 92117  1  0  0  0
112113  1  0  0  0
113114  1  0  0  0
113115  1  0  0  0
113116  1  0  0  0
117118  2  0  0  0
112117  1  0  0  0
120121  1  0  0  0
121122  1  0  0  0
121123  1  0  0  0
123124  1  0  0  0
124125  1  0  0  0
122126  1  0  0  0
122127  2  0  0  0
125128  1  0  0  0
129126  1  1  0  0
129130  1  0  0  0
130131  1  0  0  0
131132  1  0  0  0
132133  1  0  0  0
133134  1  0  0  0
134129  1  0  0  0
134135  1  6  0  0
131136  1  1  0  0
135137  1  6  0  0
135138  1  6  0  0
125139  1  0  0  0
120145  1  0  0  0
140141  1  0  0  0
141142  1  0  0  0
141143  1  0  0  0
141144  1  0  0  0
145146  2  0  0  0
140145  1  0  0  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  7  27  28  29  30  31  32  33
M  SBL   1  1  29
M  SMT   1 ^Boc
M  SBV   1 29  -15.2963   12.3689
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  41  42
M  SBL   2  1  43
M  SMT   2 CHO
M  SBV   2 43  -15.5459   12.5604
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  7  69  70  71  72  73  74  75
M  SBL   3  1  73
M  SMT   3 ^Boc
M  SBV   3 73  -15.2963   12.3689
M  STY  1   4 SUP
M  SLB  1   4   4
M  SAL   4  7  85  86  87  88  89  90  91
M  SBL   4  1  88
M  SMT   4 ^Boc
M  SBV   4 88  -15.9019   13.1770
M  STY  1   5 SUP
M  SLB  1   5   5
M  SAL   5  7 112 113 114 115 116 117 118
M  SBL   5  1 115
M  SMT   5 ^Boc
M  SBV   5115  -15.5459   12.5604
M  STY  1   6 SUP
M  SLB  1   6   6
M  SAL   6  7 140 141 142 143 144 145 146
M  SBL   6  1 142
M  SMT   6 ^Boc
M  SBV   6142  -15.5459   12.5604
M  END
>  <MOL_ID>
molbank-2009-M594-s001

>  <DOI>
10.3390/M594

$$$$

File : molbank-2009-M594-s001-mod.mol

147148  0  0  0  0  0  0  0  0999 V2000
    0.2035    2.4138    0.6264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2514    0.9729    0.9632 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0654    0.3249    1.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0726    0.9092    0.6080 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7286    2.2948    0.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1141    2.7552   -0.9414 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5500    4.0518   -1.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9041    4.4744   -2.4088 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8222    3.5997   -3.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3859    2.3025   -3.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0371    1.8792   -2.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3059    4.1775   -5.2117 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4475    2.8882   -0.6473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8162    2.0863   -1.4724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6177    4.2018   -0.8651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1091    3.3220    1.7326 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2518    4.5862   -2.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1821    4.7829   -3.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8503    5.1880   -4.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6190    6.4957   -4.3049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6888    6.2989   -3.2289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0206    5.8938   -1.9135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0903    5.6971   -0.8375 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2195    5.3848   -5.5810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1361    4.6972   -1.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7667    7.0368   -0.5397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6765    4.3414    3.1283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0766    4.4918    3.4822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6479    3.1329    3.8920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2051    5.4721    4.6498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8523    5.0288    2.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3892    3.5067    2.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2841    2.9201    1.5359 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3059   16.1510    9.6937 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3245   14.7728    9.6861 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5473   14.0935    9.6708 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7430   14.8195    9.6633 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7086   16.1974    9.6710 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4940   16.8633    9.6861 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4576   18.7539    9.6973 Br  0  0  0  0  0  0  0  0  0  0  0  0
    9.5756   12.6227    9.6631 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6372   12.0368    9.6498 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5325   26.1277   18.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8464   24.7853   18.4643 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7843   23.7539   17.7868 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0999   24.3154   17.9825 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9850   25.7340   17.7807 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9349   26.4606   18.6976 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4495   27.6889   18.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3204   28.3560   19.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6771   27.7943   20.3803 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1619   26.5652   20.7510 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2869   25.9013   19.9118 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8690   28.7061   21.5308 Br  0  0  0  0  0  0  0  0  0  0  0  0
   20.4961   27.0641   19.2925 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2813   28.2410   19.1235 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7023   26.5906   20.5315 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8894   26.7425   16.9484 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5001   27.5152   21.6326 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7862   28.3074   21.8762 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5731   29.2816   23.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2094   28.4986   24.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9233   27.7065   24.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1364   26.7322   22.8958 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8503   25.9400   22.6522 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8592   30.0738   23.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6803   26.9096   22.4736 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5785   25.0279   23.8501 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9642   27.5215   15.8852 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5641   27.8840   16.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4054   28.9134   17.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0687   28.4840   14.6973 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7430   26.6367   16.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5769   27.0466   16.9860 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9467   26.8924   18.0133 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.7907   38.3674   33.8075 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.8106   36.9025   33.7994 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9547   36.3944   35.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5045   36.3781   33.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4175   36.7898   31.7284 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8690   36.1680   31.0170 S   0  0  0  0  0  0  0  0  0  0  0  0
   33.9963   35.0738   35.4477 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.0328   37.1756   36.1292 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.9475   36.7468   29.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.9304   40.4033   33.8075 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.2150   41.0801   33.7989 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9904   40.6863   32.5401 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9940   42.5940   33.8091 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.0142   40.6729   35.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.9486   39.0571   33.8001 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0090   38.4639   33.7868 O   0  0  0  0  0  0  0  0  0  0  0  0
   46.5270   53.8798   45.7731 N   0  0  0  0  0  0  0  0  0  0  0  0
   46.5375   52.4149   45.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.2619   51.9001   46.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.6471   51.9133   44.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.9982   52.3309   43.7400 C   0  0  0  0  0  0  0  0  0  0  0  0
   48.1282   51.7362   42.0312 S   0  3  0  0  0  0  0  0  0  0  0  0
   45.0505   50.5783   46.4804 O   0  0  0  0  0  0  0  0  0  0  0  0
   44.4293   52.6771   46.7844 O   0  0  0  0  0  0  0  0  0  0  0  0
   47.0041   52.8378   41.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.7998   50.1544   47.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.9880   50.0031   48.5947 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.6701   49.5564   49.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.2445   48.2139   48.6328 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.0563   48.3652   47.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.3742   48.8119   46.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.1860   48.9631   44.9752 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.8583   49.4051   50.7415 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.8938   47.5940   44.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.0142   49.9075   44.6993 C   0  0  0  0  0  0  0  0  0  0  0  0
   49.7681   52.3190   41.5199 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.6795   55.9085   45.7678 O   0  0  0  0  0  0  0  0  0  0  0  0
   48.9684   56.5770   45.7535 C   0  0  0  0  0  0  0  0  0  0  0  0
   49.7359   56.1782   44.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
   48.7570   58.0923   45.7643 C   0  0  0  0  0  0  0  0  0  0  0  0
   49.7703   56.1651   46.9897 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.6892   54.5622   45.7606 C   0  0  0  0  0  0  0  0  0  0  0  0
   48.7458   53.9623   45.7430 O   0  0  0  0  0  0  0  0  0  0  0  0
   54.7703   63.0923   55.7415 I   0  5  0  0  0  0  0  0  0  0  0  0
   64.2830   74.3782   65.3854 N   0  0  0  0  0  0  0  0  0  0  0  0
   64.2936   72.9132   65.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
   63.0179   72.3984   65.9930 C   0  0  0  0  0  0  0  0  0  0  0  0
   64.4032   72.4117   63.9363 C   0  0  0  0  0  0  0  0  0  0  0  0
   65.7543   72.8293   63.3523 C   0  0  0  0  0  0  0  0  0  0  0  0
   65.8842   72.2346   61.6435 S   0  3  0  0  0  0  0  0  0  0  0  0
   62.8066   71.0767   66.0927 O   0  0  0  0  0  0  0  0  0  0  0  0
   62.1854   73.1755   66.3967 O   0  0  0  0  0  0  0  0  0  0  0  0
   64.7602   73.3362   60.7415 C   0  0  0  0  0  0  0  0  0  0  0  0
   61.5558   70.6527   66.6962 C   0  0  0  0  0  0  0  0  0  0  0  0
   61.7441   70.5015   68.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
   60.4261   70.0548   68.8430 C   0  0  0  0  0  0  0  0  0  0  0  0
   60.0006   68.7123   68.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
   59.8124   68.8635   66.7343 C   0  0  0  0  0  0  0  0  0  0  0  0
   61.1303   69.3102   66.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
   60.9420   69.4615   64.5875 C   0  0  0  0  0  0  0  0  0  0  0  0
   60.6144   69.9035   70.3538 C   0  0  0  0  0  0  0  0  0  0  0  0
   60.6499   68.0923   63.9704 C   0  0  0  0  0  0  0  0  0  0  0  0
   59.7703   70.4058   64.3116 C   0  0  0  0  0  0  0  0  0  0  0  0
   67.5242   72.8174   61.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
   65.4356   76.4068   65.3801 O   0  0  0  0  0  0  0  0  0  0  0  0
   66.7244   77.0754   65.3658 C   0  0  0  0  0  0  0  0  0  0  0  0
   67.4919   76.6765   64.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
   66.5131   78.5907   65.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
   67.5263   76.6635   66.6020 C   0  0  0  0  0  0  0  0  0  0  0  0
   65.4453   75.0605   65.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
   66.5018   74.4606   65.3553 O   0  0  0  0  0  0  0  0  0  0  0  0
   72.5263   83.5907   75.3538 I   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  5  1  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 11  6  1  0  0  0
  9 12  1  0  0  0
  1 13  1  0  0  0
 13 14  2  0  0  0
 13 15  1  0  0  0
  1 16  1  0  0  0
 17 15  1  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 21 22  1  0  0  0
 22 17  1  0  0  0
 22 23  1  0  0  0
 19 24  1  0  0  0
 23 25  1  0  0  0
 23 26  1  0  0  0
 16 32  1  0  0  0
 27 28  1  0  0  0
 28 29  1  0  0  0
 28 30  1  0  0  0
 28 31  1  0  0  0
 32 33  2  0  0  0
 27 32  1  0  0  0
 34 35  2  0  0  0
 35 36  1  0  0  0
 36 37  2  0  0  0
 37 38  1  0  0  0
 38 39  2  0  0  0
 39 34  1  0  0  0
 39 40  1  0  0  0
 36 41  1  0  0  0
 41 42  2  0  0  0
 43 44  1  0  0  0
 44 45  1  0  0  0
 45 46  1  0  0  0
 46 47  1  0  0  0
 47 43  1  0  0  0
 47 48  1  0  0  0
 48 49  2  0  0  0
 49 50  1  0  0  0
 50 51  2  0  0  0
 51 52  1  0  0  0
 52 53  2  0  0  0
 53 48  1  0  0  0
 51 54  1  0  0  0
 43 55  1  0  0  0
 55 56  2  0  0  0
 55 57  1  0  0  0
 43 58  1  0  0  0
 59 57  1  0  0  0
 59 60  1  0  0  0
 60 61  1  0  0  0
 61 62  1  0  0  0
 62 63  1  0  0  0
 63 64  1  0  0  0
 64 59  1  0  0  0
 64 65  1  0  0  0
 61 66  1  0  0  0
 65 67  1  0  0  0
 65 68  1  0  0  0
 58 74  1  0  0  0
 69 70  1  0  0  0
 70 71  1  0  0  0
 70 72  1  0  0  0
 70 73  1  0  0  0
 74 75  2  0  0  0
 69 74  1  0  0  0
 76 77  1  0  0  0
 77 78  1  0  0  0
 77 79  1  0  0  0
 79 80  1  0  0  0
 80 81  1  0  0  0
 78 82  1  0  0  0
 78 83  2  0  0  0
 81 84  1  0  0  0
 76 90  1  0  0  0
 85 86  1  0  0  0
 86 87  1  0  0  0
 86 88  1  0  0  0
 86 89  1  0  0  0
 90 91  2  0  0  0
 85 90  1  0  0  0
 92 93  1  0  0  0
 93 94  1  0  0  0
 93 95  1  0  0  0
 95 96  1  0  0  0
 96 97  1  0  0  0
 94 98  1  0  0  0
 94 99  2  0  0  0
 97100  1  0  0  0
101 98  1  0  0  0
101102  1  0  0  0
102103  1  0  0  0
103104  1  0  0  0
104105  1  0  0  0
105106  1  0  0  0
106101  1  0  0  0
106107  1  0  0  0
103108  1  0  0  0
107109  1  0  0  0
107110  1  0  0  0
 97111  1  0  0  0
 92117  1  0  0  0
112113  1  0  0  0
113114  1  0  0  0
113115  1  0  0  0
113116  1  0  0  0
117118  2  0  0  0
112117  1  0  0  0
120121  1  0  0  0
121122  1  0  0  0
121123  1  0  0  0
123124  1  0  0  0
124125  1  0  0  0
122126  1  0  0  0
122127  2  0  0  0
125128  1  0  0  0
129126  1  0  0  0
129130  1  0  0  0
130131  1  0  0  0
131132  1  0  0  0
132133  1  0  0  0
133134  1  0  0  0
134129  1  0  0  0
134135  1  0  0  0
131136  1  0  0  0
135137  1  0  0  0
135138  1  0  0  0
125139  1  0  0  0
120145  1  0  0  0
140141  1  0  0  0
141142  1  0  0  0
141143  1  0  0  0
141144  1  0  0  0
145146  2  0  0  0
140145  1  0  0  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  7  27  28  29  30  31  32  33
M  SBL   1  1  29
M  SMT   1 ^Boc
M  SBV   1 29  -15.2963   12.3689
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  41  42
M  SBL   2  1  43
M  SMT   2 CHO
M  SBV   2 43  -15.5459   12.5604
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  7  69  70  71  72  73  74  75
M  SBL   3  1  73
M  SMT   3 ^Boc
M  SBV   3 73  -15.2963   12.3689
M  STY  1   4 SUP
M  SLB  1   4   4
M  SAL   4  7  85  86  87  88  89  90  91
M  SBL   4  1  88
M  SMT   4 ^Boc
M  SBV   4 88  -15.9019   13.1770
M  STY  1   5 SUP
M  SLB  1   5   5
M  SAL   5  7 112 113 114 115 116 117 118
M  SBL   5  1 115
M  SMT   5 ^Boc
M  SBV   5115  -15.5459   12.5604
M  STY  1   6 SUP
M  SLB  1   6   6
M  SAL   6  7 140 141 142 143 144 145 146
M  SBL   6  1 142
M  SMT   6 ^Boc
M  SBV   6142  -15.5459   12.5604
M  END
>  <MOL_ID>
molbank-2009-M594-s001-mod

>  <DOI>
10.3390/M594

$$$$

File : molbank-2006-M486-s002.mol

 21 22  0  0  0  0  0  0  0  0999 V2000
   -2.5001   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5001   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7857   -2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0713   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0713   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7857   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568   -2.0624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3577   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3577   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2146   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721   -2.0624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0713    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3577    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7865   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5010   -2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2146   -2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3577    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721    2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7857    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  1 11  1  0
 10 12  1  0
  8 13  1  0
 12 14  2  0
 12 15  1  0
 13 16  1  0
 16 17  1  0
 17 18  3  0
 15 19  1  0
 19 20  1  0
 20 21  3  0
M  END
>  <MOL_ID>
molbank-2006-M486-s002

>  <DOI>
10.3390/M486

$$$$

File : molbank-2006-M486-s002-mod.mol

 21 22  0  0  0  0  0  0  0  0999 V2000
   -0.0162    1.3893    0.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0027   -0.0043    0.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1779   -0.6907    0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3958    0.0118   -0.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3711    1.4284    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1467    2.1035    0.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5647   -0.6346   -0.0348 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7153   -0.0044   -0.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8057    1.3926   -0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6435    2.1512   -0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5367    2.2264    0.0807 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6892    3.6284   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8588   -0.7328   -0.0825 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6600    4.2683   -0.0928 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8726    4.2652    0.0826 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7218   -2.1552   -0.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0560   -2.7764   -0.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1200   -3.2719   -0.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8417    5.7169    0.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2145    6.2367    0.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3093    6.6512    0.2828 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  1 11  1  0
 10 12  1  0
  8 13  1  0
 12 14  2  0
 12 15  1  0
 13 16  1  0
 16 17  1  0
 17 18  3  0
 15 19  1  0
 19 20  1  0
 20 21  3  0
M  END
>  <MOL_ID>
molbank-2006-M486-s002-mod

>  <DOI>
10.3390/M486

$$$$

File : molbank-2006-M486-s001.mol

 18 19  0  0  0  0  0  0  0  0999 V2000
   -2.5001   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5001   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7857   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0713   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0713   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7857    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3577   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3577   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2146    0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0713    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3577    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7865   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5010   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2146   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  1 11  1  0
 10 12  1  0
  8 13  1  0
 12 14  2  0
 12 15  1  0
 13 16  1  0
 16 17  1  0
 17 18  3  0
M  END
>  <MOL_ID>
molbank-2006-M486-s001

>  <DOI>
10.3390/M486

$$$$

File : molbank-2006-M486-s001-mod.mol

 18 19  0  0  0  0  0  0  0  0999 V2000
   -0.0162    1.3893    0.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0027   -0.0043    0.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1779   -0.6907    0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3958    0.0118   -0.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3711    1.4284    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1467    2.1035    0.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5647   -0.6346   -0.0348 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7153   -0.0044   -0.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8057    1.3926   -0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6435    2.1512   -0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5367    2.2264    0.0807 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6892    3.6284   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8588   -0.7328   -0.0825 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6600    4.2683   -0.0928 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8726    4.2652    0.0826 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7218   -2.1552   -0.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0560   -2.7764   -0.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1200   -3.2719   -0.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  1 11  1  0
 10 12  1  0
  8 13  1  0
 12 14  2  0
 12 15  1  0
 13 16  1  0
 16 17  1  0
 17 18  3  0
M  END
>  <MOL_ID>
molbank-2006-M486-s001-mod

>  <DOI>
10.3390/M486

$$$$

File : molbank-2006-M485-s001.mol

 16 17  0  0  0  0  0  0  0  0999 V2000
   -1.4289   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.4438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433    0.2062    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.4438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    1.0313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  1 11  1  0
 10 12  1  0
  8 13  2  0
 12 14  2  0
 12 15  1  0
 15 16  1  0
M  END
>  <MOL_ID>
molbank-2006-M485-s001

>  <DOI>
10.3390/M485

$$$$

File : molbank-2006-M485-s001-mod.mol

 16 17  0  0  0  0  0  0  0  0999 V2000
   -0.0153    1.3849    0.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0034   -0.0043    0.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1976   -0.6897    0.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4009    0.0099    0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3831    1.4161    0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1629    2.0970    0.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6008   -0.6685   -0.0317 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7741   -0.0129   -0.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    1.4474   -0.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6538    2.1561   -0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5325    2.2276    0.1300 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6678    3.6391   -0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8143   -0.6461   -0.0957 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6248    4.2568   -0.0961 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8375    4.3016    0.0829 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8442    5.6632    0.1926 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  1 11  1  0
 10 12  1  0
  8 13  2  0
 12 14  2  0
 12 15  1  0
 15 16  1  0
M  END
>  <MOL_ID>
molbank-2006-M485-s001-mod

>  <DOI>
10.3390/M485

$$$$

File : molbank-2006-M484-s001.mol

 34 37  0  0  0  0  0  0  0  0999 V2000
   -0.7133    1.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0012    2.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7133    1.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0012    3.0889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4277    2.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1422    1.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1422    1.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4277    0.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7133    1.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7133    1.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4277    0.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1422    1.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1422    1.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4277    2.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4277   -0.2056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4277   -0.2042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1398   -0.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8519   -0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1398   -0.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8519   -0.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1398   -1.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1398   -1.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8543   -1.8514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8543   -2.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1398   -3.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4253   -2.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4253   -1.8514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4253   -1.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4253   -2.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1398   -3.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8543   -2.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8543   -1.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5663   -1.4403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5663   -1.4389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0
  2  3  1  0  0  0
  2  4  2  0  0  0
  1  5  2  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  9  1  1  0  0  0
  3 10  2  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 14  3  1  0  0  0
  8 15  1  0  0  0
 11 16  1  0  0  0
 15 17  2  0  0  0
 17 18  1  0  0  0
 16 19  2  0  0  0
 19 20  1  0  0  0
 19 21  1  0  0  0
 17 22  1  0  0  0
 22 23  2  0  0  0
 23 24  1  0  0  0
 24 25  2  0  0  0
 25 26  1  0  0  0
 26 27  2  0  0  0
 27 22  1  0  0  0
 21 28  2  0  0  0
 28 29  1  0  0  0
 29 30  2  0  0  0
 30 31  1  0  0  0
 31 32  2  0  0  0
 32 21  1  0  0  0
 23 33  1  0  0  0
 32 34  1  0  0  0
M  END
>  <MOL_ID>
molbank-2006-M484-s001

>  <DOI>
10.3390/M484

$$$$

File : molbank-2006-M484-s001-mod.mol

 34 37  0  0  0  0  0  0  0  0999 V2000
   -0.0837    1.4236   -0.3693 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2857   -0.7249   -0.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9832   -0.5855    0.4125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2582    1.9320   -0.9314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3399    3.2654   -1.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2638    4.1063   -1.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9171    3.6120   -0.5143 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0047    2.2681   -0.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4107   -2.0224    0.3691 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6252   -2.6948    0.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7083   -2.0650   -0.3761 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5773   -0.7797   -0.8632 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3757   -0.1097   -0.7478 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9833    4.4468   -0.3136 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7571   -3.9688    0.7270 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3453    5.2784   -1.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5901    5.3207   -2.5534 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3449   -4.8819    0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8792   -4.5350   -1.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4866   -6.2503    0.5248 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4905    6.1751   -1.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1969    6.1394    0.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2748    6.9890    0.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6512    7.8669   -0.6289 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9572    7.9059   -1.8271 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8862    7.0648   -2.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1164   -7.2332   -0.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2455   -8.5136    0.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7539   -8.8324    1.5028 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1295   -7.8713    2.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9958   -6.5767    1.7984 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8258    5.2772    1.1579 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3826   -5.6319    2.5554 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0
  2  3  1  0  0  0
  2  4  2  0  0  0
  1  5  2  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  9  1  1  0  0  0
  3 10  2  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 14  3  1  0  0  0
  8 15  1  0  0  0
 11 16  1  0  0  0
 15 17  2  0  0  0
 17 18  1  0  0  0
 16 19  2  0  0  0
 19 20  1  0  0  0
 19 21  1  0  0  0
 17 22  1  0  0  0
 22 23  2  0  0  0
 23 24  1  0  0  0
 24 25  2  0  0  0
 25 26  1  0  0  0
 26 27  2  0  0  0
 27 22  1  0  0  0
 21 28  2  0  0  0
 28 29  1  0  0  0
 29 30  2  0  0  0
 30 31  1  0  0  0
 31 32  2  0  0  0
 32 21  1  0  0  0
 23 33  1  0  0  0
 32 34  1  0  0  0
M  END
>  <MOL_ID>
molbank-2006-M484-s001-mod

>  <DOI>
10.3390/M484

$$$$

File : molbank-2006-M483-s001.mol

 24 26  0  0  0  0  0  0  0  0999 V2000
   -2.0668   -1.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2418   -1.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8293   -0.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2418    0.4264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0668    0.4264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4793   -0.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3016   -0.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0071   -0.2881    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4040    0.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4040   -1.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1185    0.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2009   -1.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8722    0.5010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4242    1.1141    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0117    1.8285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2047    1.6570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4965   -1.9839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3204   -1.9407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5339   -1.1438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8420   -0.6945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3461    2.5797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1387    0.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3016   -0.8491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8379   -2.5797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  6  1  1  0  0  0
  6  7  1  0  0  0
  3  8  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 11  1  0  0  0
 10 12  1  0  0  0
 11 13  2  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 16 11  1  0  0  0
 12 17  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 20 12  2  0  0  0
 15 21  1  0  0  0
 14 22  1  0  0  0
 19 23  1  0  0  0
 18 24  1  0  0  0
M  END
>  <MOL_ID>
molbank-2006-M483-s001

>  <DOI>
10.3390/M483

$$$$

File : molbank-2006-M483-s001-mod.mol

 24 26  0  0  0  0  0  0  0  0999 V2000
   -0.0167    1.3768    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152   -0.6806   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4059    0.0349   -0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3799    1.4157   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1705    2.0860    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1461    3.5928    0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2378   -2.0771   -0.0205 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5182   -2.7889   -0.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188   -2.8301   -0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9711   -3.0402    1.3786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4636   -3.0811   -1.4298 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6385   -2.2029    2.1306 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8641   -2.8131    3.3712 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3095   -4.0429    3.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7453   -4.2063    2.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2051   -4.2340   -2.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7699   -4.0740   -3.3977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3647   -2.8628   -3.4197 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1631   -2.2607   -2.1711 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3127   -5.0512    4.4562 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5766   -2.2209    4.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0967   -2.2825   -4.5483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7397   -5.0697   -4.5285 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  6  1  1  0  0  0
  6  7  1  0  0  0
  3  8  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 11  1  0  0  0
 10 12  1  0  0  0
 11 13  2  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 16 11  1  0  0  0
 12 17  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 20 12  2  0  0  0
 15 21  1  0  0  0
 14 22  1  0  0  0
 19 23  1  0  0  0
 18 24  1  0  0  0
M  END
>  <MOL_ID>
molbank-2006-M483-s001-mod

>  <DOI>
10.3390/M483

$$$$

File : molbank-2006-M482-s001.mol

 36 41  0  0  0  0  0  0  0  0999 V2000
   -0.9973   -1.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1723   -1.6807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0826   -0.8960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5848   -0.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2522   -0.8960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5848    0.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0826    0.8960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1723    1.6807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9973    1.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2522    0.8960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4806   -2.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4806    2.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3110   -2.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1450    3.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6300    3.7670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4504    3.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7860    2.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3011    2.2596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3011   -2.2596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7860   -2.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4504   -3.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6300   -3.7670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1450   -3.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3110    2.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1360    2.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1360   -2.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5485    1.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3735    1.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7860    2.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3735    3.0603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5485    3.0603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5485   -3.0603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3735   -3.0603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7860   -2.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3735   -1.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5485   -1.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  1  2  0  0  0
  4  6  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
 10  6  1  0  0  0
  1 11  1  0  0  0
  9 12  1  0  0  0
  2 13  1  0  0  0
 12 14  2  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 18 12  1  0  0  0
 11 19  2  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 23 11  1  0  0  0
  8 24  1  0  0  0
 24 25  1  0  0  0
 13 26  1  0  0  0
 25 27  2  0  0  0
 27 28  1  0  0  0
 28 29  2  0  0  0
 29 30  1  0  0  0
 30 31  2  0  0  0
 31 25  1  0  0  0
 26 32  2  0  0  0
 32 33  1  0  0  0
 33 34  2  0  0  0
 34 35  1  0  0  0
 35 36  2  0  0  0
 36 26  1  0  0  0
M  END
>  <MOL_ID>
molbank-2006-M482-s001

>  <DOI>
10.3390/M482

$$$$

File : molbank-2006-M482-s001-mod.mol

 36 41  0  0  0  0  0  0  0  0999 V2000
    0.2208    2.0499    0.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0299    0.7692   -0.2526 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1883    0.0785   -0.2755 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1432    0.9068    0.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5630    2.1574    0.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5866    0.5759    0.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5414    1.4040    0.5705 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7595    0.7131    0.5482 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5089   -0.5675    0.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1660   -0.6762   -0.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7802    3.1286    0.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5105   -1.6448   -0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3421    0.2135   -0.5927 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1031   -2.9343   -0.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0418   -3.9344   -0.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3847   -3.6605   -0.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7951   -2.3837    0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8665   -1.3737    0.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0610    2.8331    0.7668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9896    3.8433    0.9113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6528    5.1470    0.5938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3842    5.4465    0.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4449    4.4460   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0715    1.2684    0.8893 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9133    2.7049    1.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5378    0.2653   -2.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7952    3.0181    2.6577 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6500    4.3358    3.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6234    5.3403    2.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7424    5.0272    0.7592 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8920    3.7099    0.3676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1401   -0.7996   -2.8726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3196   -0.7521   -4.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8971    0.3602   -4.8256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2955    1.4248   -4.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1200    1.3754   -2.6687 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  1  2  0  0  0
  4  6  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
 10  6  1  0  0  0
  1 11  1  0  0  0
  9 12  1  0  0  0
  2 13  1  0  0  0
 12 14  2  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 18 12  1  0  0  0
 11 19  2  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 23 11  1  0  0  0
  8 24  1  0  0  0
 24 25  1  0  0  0
 13 26  1  0  0  0
 25 27  2  0  0  0
 27 28  1  0  0  0
 28 29  2  0  0  0
 29 30  1  0  0  0
 30 31  2  0  0  0
 31 25  1  0  0  0
 26 32  2  0  0  0
 32 33  1  0  0  0
 33 34  2  0  0  0
 34 35  1  0  0  0
 35 36  2  0  0  0
 36 26  1  0  0  0
M  END
>  <MOL_ID>
molbank-2006-M482-s001-mod

>  <DOI>
10.3390/M482

$$$$

File : molbank-2006-M481-s001.mol

 25 27  0  0  0  0  0  0  0  0999 V2000
   -1.4145   -0.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4145   -0.8885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7001   -1.3010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0144   -0.8885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0144   -0.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7001    0.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1266   -1.2996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8388   -0.8885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5508   -1.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2629   -0.8885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5508   -2.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7265   -1.2996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4385   -0.8885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1506   -1.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1506   -0.4746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8652   -0.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6937    0.7448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8731    0.8311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5375    0.0774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6498   -0.3171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2629    0.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0914    1.0419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3068    1.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3068    2.1219    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7265    0.3476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  6  1  1  0  0  0
  2  7  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 11  1  0  0  0
  4 12  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 19 15  1  0  0  0
 16 20  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 23 17  1  0  0  0
 23 24  1  0  0  0
  5 25  1  1  0  0
M  END
>  <MOL_ID>
molbank-2006-M481-s001

>  <DOI>
10.3390/M481

$$$$

File : molbank-2006-M481-s001-mod.mol

 25 27  0  0  0  0  0  0  0  0999 V2000
   -0.0187    1.5267    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7413   -0.4753    1.1306 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1077   -0.0573    1.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1715    1.4713    1.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4212    2.0492   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3367   -0.4992    0.0688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4374   -1.9200   -0.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9075   -2.3356    0.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6656   -1.7767   -1.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0065   -3.8624    0.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7575   -0.6027    2.2989 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9534   -2.0170    2.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6533   -2.4887    3.5158 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8542   -3.9386    3.4551 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9033   -4.5883    2.8549 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6700   -5.9636    3.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5125   -6.0754    3.7465 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0365   -4.8887    3.9893 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9875   -4.2070    2.1924 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8332   -5.1009    1.7245 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6518   -6.3993    1.8859 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5986   -6.8712    2.5334 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3754   -8.5807    2.7366 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5628    1.9319    2.4115 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  6  1  1  0  0  0
  2  7  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 11  1  0  0  0
  4 12  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 19 15  1  0  0  0
 16 20  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 23 17  1  0  0  0
 23 24  1  0  0  0
  5 25  1  0  0  0
M  END
>  <MOL_ID>
molbank-2006-M481-s001-mod

>  <DOI>
10.3390/M481

$$$$

File : molbank-2006-M480-s002.mol

 24 26  0  0  0  0  0  0  0  0999 V2000
    0.1135    0.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1000   -0.3379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5919   -0.7872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2330   -0.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9374    0.5022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1000    1.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6010    0.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5125   -1.0523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0299   -0.4815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5919   -1.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1226   -2.0247    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8371   -1.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4833    1.8393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2698    2.6362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5271    2.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1104    2.2663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8969    1.4694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3154    0.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0299    0.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0299   -0.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3154   -1.1910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6010   -0.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1226   -2.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1226   -1.1997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  5  1  1  0  0  0
  1  6  1  0  0  0
  1  7  1  0  0  0
  2  8  2  0  0  0
  4  9  2  0  0  0
  3 10  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
  6 13  2  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 17  6  1  0  0  0
  7 18  2  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 22  7  1  0  0  0
 11 23  2  0  0  0
 11 24  2  0  0  0
M  END
>  <MOL_ID>
molbank-2006-M480-s002

>  <DOI>
10.3390/M480

$$$$

File : molbank-2006-M480-s002-mod.mol

 24 26  0  0  0  0  0  0  0  0999 V2000
   -0.0185    1.5116    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2152    0.0141    0.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0231   -0.5091    0.2350 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9650    0.4397    0.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4451    1.6734    0.0520 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5696    2.0076   -1.3016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6647    2.2328    1.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2676   -0.5876    0.1544 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1570    0.2125    0.2518 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3031   -1.9400    0.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4839   -2.6870   -1.2660 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9733   -1.8615   -1.8911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8492    1.6577   -1.6903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3547    2.1127   -2.8938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5808    2.9178   -3.7084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3015    3.2684   -3.3193 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2024    2.8171   -2.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9745    1.9540    1.5082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5673    2.6156    2.5673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8502    3.5555    3.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5401    3.8336    2.9411 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0541    3.1689    1.8847 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7665   -4.0704   -1.1059 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3781   -2.2929   -2.0666 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  5  1  1  0  0  0
  1  6  1  0  0  0
  1  7  1  0  0  0
  2  8  2  0  0  0
  4  9  2  0  0  0
  3 10  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
  6 13  2  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 17  6  1  0  0  0
  7 18  2  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 22  7  1  0  0  0
 11 23  2  0  0  0
 11 24  2  0  0  0
M  END
>  <MOL_ID>
molbank-2006-M480-s002-mod

>  <DOI>
10.3390/M480

$$$$

File : molbank-2006-M480-s001.mol

 22 24  0  0  0  0  0  0  0  0999 V2000
    0.1135    0.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1000   -0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5919   -1.1997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2330   -0.6805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9374    0.0897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1000    0.8434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6010   -0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5125   -1.4648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0299   -0.8940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5919   -2.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1226   -2.4372    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8371   -2.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4833    1.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2698    2.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5271    2.4372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1104    1.8538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8969    1.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3154    0.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0299   -0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0299   -1.1910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3154   -1.6035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6010   -1.1910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  5  1  1  0  0  0
  1  6  1  0  0  0
  1  7  1  0  0  0
  2  8  2  0  0  0
  4  9  2  0  0  0
  3 10  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
  6 13  2  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 17  6  1  0  0  0
  7 18  2  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 22  7  1  0  0  0
M  END
>  <MOL_ID>
molbank-2006-M480-s001

>  <DOI>
10.3390/M480

$$$$

File : molbank-2006-M480-s001-mod.mol

 22 24  0  0  0  0  0  0  0  0999 V2000
   -0.0185    1.5116    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2152    0.0141    0.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0231   -0.5091    0.2350 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9650    0.4397    0.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4451    1.6734    0.0520 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5696    2.0076   -1.3016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6647    2.2328    1.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2676   -0.5876    0.1544 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1570    0.2125    0.2518 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3031   -1.9400    0.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4839   -2.6870   -1.2660 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1225   -2.1166   -1.7955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8492    1.6577   -1.6903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3547    2.1127   -2.8938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5808    2.9178   -3.7084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3015    3.2684   -3.3193 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2024    2.8171   -2.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9745    1.9540    1.5082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5673    2.6156    2.5673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8502    3.5555    3.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5401    3.8336    2.9411 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0541    3.1689    1.8847 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  5  1  1  0  0  0
  1  6  1  0  0  0
  1  7  1  0  0  0
  2  8  2  0  0  0
  4  9  2  0  0  0
  3 10  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
  6 13  2  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 17  6  1  0  0  0
  7 18  2  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 22  7  1  0  0  0
M  END
>  <MOL_ID>
molbank-2006-M480-s001-mod

>  <DOI>
10.3390/M480

$$$$

File : molbank-2006-M479-s002.mol

 21 23  0  0  0  0  0  0  0  0999 V2000
   -1.1299    2.3411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1299    1.5162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4155    1.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2990    1.5162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2990    2.3411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4155    2.7536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0836    1.2612    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5685    1.9286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0836    2.5960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3386    0.4766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7865   -0.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0415   -0.9211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4894   -1.5342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3311   -1.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6667   -2.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0536   -2.7536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6609   -2.3411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7435   -0.7335    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.5685   -0.7334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3310   -0.0190    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4146   -2.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  6  1  1  0  0  0
  4  7  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  9  5  1  0  0  0
  7 10  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 17 13  1  0  0  0
 14 18  1  0  0  0
 18 19  2  0  0  0
 18 20  1  0  0  0
 17 21  1  0  0  0
M  END
>  <MOL_ID>
molbank-2006-M479-s002

>  <DOI>
10.3390/M479

$$$$

File : molbank-2006-M479-s002-mod.mol

 21 23  0  0  0  0  0  0  0  0999 V2000
   -0.0168    1.3846    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1985   -0.6854   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3948    0.0235   -0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3766    1.4292   -0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1459    2.0981    0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7203   -0.3406   -0.0360 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4604    0.8511   -0.0371 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6559    1.8547   -0.0235 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2547   -1.7046   -0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4262   -2.1717   -1.4955 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9843   -3.5962   -1.5088 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1486   -4.0434   -2.8941 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2656   -3.8898   -3.6702 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9877   -4.4421   -4.8666 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7352   -4.9199   -4.8222 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2282   -4.6895   -3.6420 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5347   -3.2406   -3.2714 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.6562   -2.7775   -2.1515 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4575   -3.1695   -4.0632 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8421   -5.0724   -3.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  6  1  1  0  0  0
  4  7  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  9  5  1  0  0  0
  7 10  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 17 13  1  0  0  0
 14 18  1  0  0  0
 18 19  2  0  0  0
 18 20  1  0  0  0
 17 21  1  0  0  0
M  END
>  <MOL_ID>
molbank-2006-M479-s002-mod

>  <DOI>
10.3390/M479

$$$$

File : molbank-2006-M479-s001.mol

 22 24  0  0  0  0  0  0  0  0999 V2000
   -2.0255    2.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0255    1.9268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3111    1.5143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5966    1.9268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5966    2.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3111    3.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1880    1.6718    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6729    2.3392    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1880    3.0066    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4430    0.8872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1091    0.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1459   -0.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4062   -1.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0324   -1.9448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7881   -1.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1237   -2.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5106   -3.1642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2039   -2.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2005   -1.1441    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.0255   -1.1440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7880   -0.4296    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.9576   -3.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  6  1  1  0  0  0
  4  7  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  9  5  1  0  0  0
  7 10  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 18 14  1  0  0  0
 15 19  1  0  0  0
 19 20  2  0  0  0
 19 21  1  0  0  0
 18 22  1  0  0  0
 13 14  1  0  0  0
M  END
>  <MOL_ID>
molbank-2006-M479-s001

>  <DOI>
10.3390/M479

$$$$

File : molbank-2006-M479-s001-mod.mol

 22 24  0  0  0  0  0  0  0  0999 V2000
   -0.0168    1.3846    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1985   -0.6854   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3948    0.0235   -0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3766    1.4292   -0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1459    2.0981    0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7203   -0.3406   -0.0360 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4604    0.8511   -0.0371 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6559    1.8547   -0.0235 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2547   -1.7046   -0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4262   -2.1717   -1.4955 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9843   -3.5962   -1.5088 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1558   -4.0633   -2.9556 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6903   -5.4273   -2.9683 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9608   -6.5855   -2.9676 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8437   -7.6021   -2.9877 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0787   -7.0789   -3.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9945   -5.7767   -2.9888 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4849   -6.6988   -2.9477 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.7971   -5.6937   -2.9297 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9583   -7.7971   -2.9494 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.1598   -4.8212   -2.9974 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  6  1  1  0  0  0
  4  7  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  9  5  1  0  0  0
  7 10  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 18 14  1  0  0  0
 15 19  1  0  0  0
 19 20  2  0  0  0
 19 21  1  0  0  0
 18 22  1  0  0  0
 13 14  1  0  0  0
M  END
>  <MOL_ID>
molbank-2006-M479-s001-mod

>  <DOI>
10.3390/M479

$$$$

File : molbank-2006-M478-s001.mol

 13 13  0  0  0  0  0  0  0  0999 V2000
   -1.0717   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -2.4750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  6  1  1  0  0  0
  6  7  1  0  0  0
  3  8  1  0  0  0
  5  9  1  0  0  0
  7 10  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 13  1  0  0  0
M  END
>  <MOL_ID>
molbank-2006-M478-s001

>  <DOI>
10.3390/M478

$$$$

File : molbank-2006-M478-s001-mod.mol

 13 13  0  0  0  0  0  0  0  0999 V2000
   -0.0167    1.3773    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089   -0.6809   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3994    0.0238   -0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3852    1.4063   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1753    2.0864    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1587    3.4458    0.0091 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2291   -2.4168   -0.0221 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8790    2.2906   -0.0227 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1224    4.0788    0.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0568    5.5751    0.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1675    6.0506    0.0221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0176    6.3797    0.0450 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  6  1  1  0  0  0
  6  7  1  0  0  0
  3  8  1  0  0  0
  5  9  1  0  0  0
  7 10  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 13  1  0  0  0
M  END
>  <MOL_ID>
molbank-2006-M478-s001-mod

>  <DOI>
10.3390/M478

$$$$

File : molbank-2006-M477-s001.mol

 12 12  0  0  0  0  0  0  0  0999 V2000
   -0.7145    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  6  1  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  3  9  1  0  0  0
  9 10  1  0  0  0
  9 11  2  0  0  0
 10 12  1  0  0  0
M  END
>  <MOL_ID>
molbank-2006-M477-s001

>  <DOI>
10.3390/M477

$$$$

File : molbank-2006-M477-s001-mod.mol

 12 12  0  0  0  0  0  0  0  0999 V2000
   -0.0166    1.3728    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2226   -0.6843   -0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4198    0.0363   -0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3926    1.4130   -0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1765    2.0859    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1539    3.4428    0.0100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1299    4.0702    0.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2472   -2.1601   -0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4254   -2.8144   -0.0358 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2045   -2.7855   -0.0140 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4481   -4.1802   -0.0429 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  6  1  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  3  9  1  0  0  0
  9 10  1  0  0  0
  9 11  2  0  0  0
 10 12  1  0  0  0
M  END
>  <MOL_ID>
molbank-2006-M477-s001-mod

>  <DOI>
10.3390/M477

$$$$

File : molbank-2006-M476-s001.mol

 35 39  0  0  0  0  0  0  0  0999 V2000
   -1.6954    0.1276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2829   -0.5869    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4579   -0.5869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0454    0.1276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4579    0.8420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2829    0.8420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5378   -1.3715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8704   -1.8564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2029   -1.3715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0454    1.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5204    0.1276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6954    1.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3224   -1.6265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9355   -1.0744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4940   -2.4334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8809   -2.9855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0963   -2.7305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5817   -1.6265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7796    1.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1921    2.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7796    2.9855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0454    2.9855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4579    2.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7532   -2.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5378   -2.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1509   -2.1363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9794   -1.3294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1948   -1.0744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3671   -0.5869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1640   -0.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7474   -0.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5338    0.5798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7370    0.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1536    0.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9355   -2.3913    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  6  1  1  0  0  0
  2  7  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  9  3  1  0  0  0
  5 10  1  0  0  0
  1 11  1  0  0  0
  6 12  1  0  0  0
  7 13  1  0  0  0
 13 14  2  0  0  0
 13 15  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
  9 18  1  0  0  0
 10 19  2  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 23 10  1  0  0  0
 18 24  2  0  0  0
 24 25  1  0  0  0
 25 26  2  0  0  0
 26 27  1  0  0  0
 27 28  2  0  0  0
 28 18  1  0  0  0
  3 29  1  0  0  0
 29 30  2  0  0  0
 30 31  1  0  0  0
 31 32  2  0  0  0
 32 33  1  0  0  0
 33 34  2  0  0  0
 34 29  1  0  0  0
 26 35  1  0  0  0
M  END
>  <MOL_ID>
molbank-2006-M476-s001

>  <DOI>
10.3390/M476

$$$$

File : molbank-2006-M476-s001-mod.mol

 35 39  0  0  0  0  0  0  0  0999 V2000
    0.9226    1.5187    0.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2984    0.2160   -0.1382 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8111   -0.7134   -1.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3058   -0.7638   -1.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9602    0.1648   -0.3306 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3546    1.2299    0.3295 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7555   -0.4251    0.4901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8133   -1.6774    0.1338 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1709   -1.9852   -0.8187 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4360    0.0602   -0.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7458    2.4319   -1.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1381    2.0653    1.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6813    0.2176    1.4297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5493    1.3951    1.7037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6788   -0.4976    1.9895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5425    0.1923    2.8951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6035   -0.7746    3.4244 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4779   -3.2470   -1.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0364   -1.1472    0.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4119   -1.2385    0.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1949   -0.1352   -0.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6050    1.0654   -0.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2308    1.1672   -0.5577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1220   -4.3803   -0.7929 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1840   -5.6274   -1.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0874   -5.7498   -2.3418 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6864   -4.6232   -2.8782 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -3.3728   -2.3793 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4230   -0.2590   -2.5523 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3237   -0.3716   -3.5949 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9677    0.0453   -4.8639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2891    0.5744   -5.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1901    0.6862   -4.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8356    0.2653   -2.7799 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4703   -7.3197   -2.9763 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  6  1  1  0  0  0
  2  7  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  9  3  1  0  0  0
  5 10  1  0  0  0
  1 11  1  0  0  0
  6 12  1  0  0  0
  7 13  1  0  0  0
 13 14  2  0  0  0
 13 15  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
  9 18  1  0  0  0
 10 19  2  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 23 10  1  0  0  0
 18 24  2  0  0  0
 24 25  1  0  0  0
 25 26  2  0  0  0
 26 27  1  0  0  0
 27 28  2  0  0  0
 28 18  1  0  0  0
  3 29  1  0  0  0
 29 30  2  0  0  0
 30 31  1  0  0  0
 31 32  2  0  0  0
 32 33  1  0  0  0
 33 34  2  0  0  0
 34 29  1  0  0  0
 26 35  1  0  0  0
M  END
>  <MOL_ID>
molbank-2006-M476-s001-mod

>  <DOI>
10.3390/M476

$$$$

File : molbank-2006-M475-s001.mol

 33 37  0  0  0  0  0  0  0  0999 V2000
    4.0804   -1.1396    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7144   -2.6954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4237   -2.7012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2722   -2.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4407   -1.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9234   -0.9488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2374   -1.1512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0716   -1.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902   -2.3388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7195   -1.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8751   -2.1516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5551   -2.3638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0799   -1.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9203   -1.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2406   -0.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7565   -2.0901    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4031   -3.3316    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    2.6976   -3.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3861   -4.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7785   -4.5981    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    3.4861   -4.5513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8013   -3.9144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4648   -5.2332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -5.8224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5441   -6.4575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9372   -7.0467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6235   -7.6818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9176   -7.7229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6039   -8.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9971   -8.9473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7075   -8.8990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0180   -8.2644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6842   -9.5828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  2  0  0  0  0
 13 16  1  0  0  0  0
 11  3  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
  7  8  1  0  0  0  0
  2  3  2  0  0  0  0
  8  9  2  0  0  0  0
  9  4  1  0  0  0  0
  1 10  1  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 10 11  2  0  0  0  0
 23 24  1  0  0  0  0
  4  5  2  0  0  0  0
 24 25  1  0  0  0  0
 11 12  1  0  0  0  0
 25 26  1  0  0  0  0
  4  2  1  0  0  0  0
 26 27  1  0  0  0  0
 12 13  2  0  0  0  0
 27 28  2  0  0  0  0
  5  6  1  0  0  0  0
 28 29  1  0  0  0  0
 13 14  1  0  0  0  0
 29 30  2  0  0  0  0
  5  1  1  0  0  0  0
 30 31  1  0  0  0  0
 14 15  2  0  0  0  0
 31 32  2  0  0  0  0
 32 27  1  0  0  0  0
 15 10  1  0  0  0  0
 30 33  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2006-M475-s001

>  <DOI>
10.3390/M475

$$$$

File : molbank-2006-M475-s001-mod.mol

 33 37  0  0  0  0  0  0  0  0999 V2000
    1.8032   -1.0086    0.1575 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7878    0.9999    2.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2793    1.6039    1.1489 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7988   -0.0859    2.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8624   -1.0981    1.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0294   -2.1565    1.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0016   -2.2030    2.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0874   -1.1937    3.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1973   -0.1395    3.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7783    0.1186   -0.6791 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9751    1.4022   -0.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8715    2.5056   -1.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6151    2.3219   -2.3613 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4621    1.0456   -2.8721 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5423   -0.0533   -2.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4841    3.6967   -3.4131 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2331    1.4122    3.4073 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.8521    0.6858    4.6281 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1232    0.3714    5.4242 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8757    1.6128    5.6493 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.3243    2.2016    4.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1074    2.5873    3.5410 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0104    1.3839    6.5537 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9087    2.6224    6.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0905    2.3840    7.5106 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9294    3.5407    7.5245 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0324    3.4934    8.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8909    4.5815    8.3786 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0114    4.5309    9.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2776    3.3972    9.9304 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4238    2.3113    9.8704 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2986    2.3593    9.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5007    3.3448   10.8092 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  2  0  0  0  0
 13 16  1  0  0  0  0
 11  3  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
  7  8  1  0  0  0  0
  2  3  2  0  0  0  0
  8  9  2  0  0  0  0
  9  4  1  0  0  0  0
  1 10  1  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 10 11  2  0  0  0  0
 23 24  1  0  0  0  0
  4  5  2  0  0  0  0
 24 25  1  0  0  0  0
 11 12  1  0  0  0  0
 25 26  1  0  0  0  0
  4  2  1  0  0  0  0
 26 27  1  0  0  0  0
 12 13  2  0  0  0  0
 27 28  2  0  0  0  0
  5  6  1  0  0  0  0
 28 29  1  0  0  0  0
 13 14  1  0  0  0  0
 29 30  2  0  0  0  0
  5  1  1  0  0  0  0
 30 31  1  0  0  0  0
 14 15  2  0  0  0  0
 31 32  2  0  0  0  0
 32 27  1  0  0  0  0
 15 10  1  0  0  0  0
 30 33  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2006-M475-s001-mod

>  <DOI>
10.3390/M475

$$$$

File : molbank-2006-M474-s001.mol

 18 21  0  0  0  0  0  0  0  0999 V2000
    2.2611   -5.7396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2587   -6.5646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9736   -6.9834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6851   -5.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6807   -6.5649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3885   -6.9774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1011   -6.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1015   -5.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3932   -5.3370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0930   -5.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0954   -6.5688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3805   -6.9875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6690   -5.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6734   -6.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9656   -6.9816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2530   -6.5742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2526   -5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9609   -5.3411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  2  0  0  0  0
  9  4  1  0  0  0  0
  1  2  2  0  0  0  0
  4  5  2  0  0  0  0
  2  3  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 14  1  0  0  0  0
 13 10  1  0  0  0  0
  5  6  1  0  0  0  0
  3  5  1  0  0  0  0
 13 14  2  0  0  0  0
  6  7  2  0  0  0  0
 14 15  1  0  0  0  0
  4  1  1  0  0  0  0
 15 16  2  0  0  0  0
  7  8  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
  8 17  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2006-M474-s001

>  <DOI>
10.3390/M474

$$$$

File : molbank-2006-M474-s001-mod.mol

 18 21  0  0  0  0  0  0  0  0999 V2000
   -0.0161    1.3380    0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2943   -0.4533   -0.0127 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3792    1.7850   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1625    0.6159   -0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5508    0.7184   -0.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1488    1.9453   -0.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3806    3.1142   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9952    3.0365   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4451    6.2157   -0.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4269    7.5578   -0.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1346    8.0071   -0.0135 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0498    5.7688   -0.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2664    6.9378   -0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781    6.8354   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2801    5.6084   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0483    4.4396   -0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4338    4.5172   -0.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  2  0  0  0  0
  9  4  1  0  0  0  0
  1  2  2  0  0  0  0
  4  5  2  0  0  0  0
  2  3  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 14  1  0  0  0  0
 13 10  1  0  0  0  0
  5  6  1  0  0  0  0
  3  5  1  0  0  0  0
 13 14  2  0  0  0  0
  6  7  2  0  0  0  0
 14 15  1  0  0  0  0
  4  1  1  0  0  0  0
 15 16  2  0  0  0  0
  7  8  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
  8 17  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2006-M474-s001-mod

>  <DOI>
10.3390/M474

$$$$

File : molbank-2006-M473-s001.mol

 23 24  0  0  0  0  0  0  0  0999 V2000
   -2.5006   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.4438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  6  1  1  0  0  0
  4  7  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
 10  5  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 14  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
  9 17  2  0  0  0
  8 18  1  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 19 21  1  0  0  0
 21 22  1  0  0  0
 22 23  1  0  0  0
M  END
>  <MOL_ID>
molbank-2006-M473-s001

>  <DOI>
10.3390/M473

$$$$

File : molbank-2006-M473-s001-mod.mol

 23 24  0  0  0  0  0  0  0  0999 V2000
   -0.0168    1.3843    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1849   -0.6840   -0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3984    0.0204   -0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3791    1.4279   -0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1608    2.1000    0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5674   -0.6482   -0.0349 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7044   -0.0135   -0.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7319    1.4533   -0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5651    2.1344   -0.0200 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5587    3.5993   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5419    4.1083   -1.4314 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5359    3.3275   -2.3534 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5336    5.4291   -1.6704 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5175    5.8474   -3.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5100    7.3756   -3.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7935    2.0497   -0.0417 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9967   -0.7885   -0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6968   -2.2653   -0.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5512   -2.6492   -0.0532 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7024   -3.1544   -0.0752 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3394   -4.5602   -0.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6085   -5.4146   -0.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  6  1  1  0  0  0
  4  7  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
 10  5  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 14  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
  9 17  2  0  0  0
  8 18  1  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 19 21  1  0  0  0
 21 22  1  0  0  0
 22 23  1  0  0  0
M  END
>  <MOL_ID>
molbank-2006-M473-s001-mod

>  <DOI>
10.3390/M473

$$$$

File : molbank-2006-M472-s001.mol

 35 38  0  0  0  0  0  0  0  0999 V2000
   -4.0780    0.5317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0780   -0.2933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3635   -0.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6491   -0.2933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6491    0.5317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3635    0.9442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9346   -0.7058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2201   -0.2933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2201    0.5317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9346    0.9442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5057    0.9442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9346    1.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6491    2.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6491    3.0067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3635    1.7692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3635    3.4192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3635    4.2442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5057   -0.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4194   -1.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3876   -1.6978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8001   -0.9833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2480   -0.3702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4195    0.4368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0325   -2.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8171   -1.8233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8610   -2.8852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4741   -3.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3026   -4.2442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6205   -0.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1150   -1.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9342   -1.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2589   -0.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7644   -0.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9452   -0.1386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0780   -0.6030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  6  1  1  0  0  0
  4  7  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
 10  5  1  0  0  0
  9 11  2  0  0  0
 10 12  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 15  2  0  0  0
 14 16  1  0  0  0
 16 17  1  0  0  0
  8 18  1  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 21 22  1  0  0  0
 22 18  2  0  0  0
 22 23  1  0  0  0
 19 24  1  0  0  0
 24 25  2  0  0  0
 24 26  1  0  0  0
 26 27  1  0  0  0
 27 28  1  0  0  0
 21 29  1  0  0  0
 29 30  2  0  0  0
 30 31  1  0  0  0
 31 32  2  0  0  0
 32 33  1  0  0  0
 33 34  2  0  0  0
 34 29  1  0  0  0
 32 35  1  0  0  0
M  END
>  <MOL_ID>
molbank-2006-M472-s001

>  <DOI>
10.3390/M472

$$$$

File : molbank-2006-M472-s001-mod.mol

 35 38  0  0  0  0  0  0  0  0999 V2000
   -0.0167    1.3840    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1854   -0.6837   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3990    0.0213   -0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3795    1.4289   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1613    2.0999    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5662   -0.6493   -0.0351 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7122   -0.0105   -0.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7352    1.4646   -0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5651    2.1397   -0.0202 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7938    2.0651   -0.0424 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5529    3.6046   -0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5342    4.1139   -1.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5206    5.4347   -1.6697 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5313    3.3333   -2.3533 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5030    5.8533   -3.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4894    7.3815   -3.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9806   -0.7690   -0.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7437   -1.2256   -1.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7991   -1.8560   -0.7531 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7906   -1.8502    0.5291 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7139   -1.2000    1.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3754   -0.9949    2.4702 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3982   -1.0209   -2.6477 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3866   -0.4173   -2.9456 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2044   -1.5031   -3.6140 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8017   -1.2641   -4.9885 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8326   -1.8804   -5.9363 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7801   -2.4410    1.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3985   -3.6134    0.9113 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3737   -4.1934    1.6988 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7344   -3.6081    2.8985 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1201   -2.4409    3.3140 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1486   -1.8526    2.5281 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7988   -4.2437    3.7553 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  6  1  1  0  0  0
  4  7  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
 10  5  1  0  0  0
  9 11  2  0  0  0
 10 12  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 15  2  0  0  0
 14 16  1  0  0  0
 16 17  1  0  0  0
  8 18  1  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 21 22  1  0  0  0
 22 18  2  0  0  0
 22 23  1  0  0  0
 19 24  1  0  0  0
 24 25  2  0  0  0
 24 26  1  0  0  0
 26 27  1  0  0  0
 27 28  1  0  0  0
 21 29  1  0  0  0
 29 30  2  0  0  0
 30 31  1  0  0  0
 31 32  2  0  0  0
 32 33  1  0  0  0
 33 34  2  0  0  0
 34 29  1  0  0  0
 32 35  1  0  0  0
M  END
>  <MOL_ID>
molbank-2006-M472-s001-mod

>  <DOI>
10.3390/M472

$$$$

File : molbank-2006-M471-s001.mol

 22 22  0  0  0  0  0  0  0  0999 V2000
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  6  1  1  0  0  0
  4  7  1  0  0  0
  2  8  1  0  0  0
  5  9  1  0  0  0
  9 10  2  0  0  0
  9 11  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
  6 14  1  0  0  0
 14 15  1  0  0  0
 14 16  1  0  0  0
 14 17  1  0  0  0
  1 18  1  0  0  0
 18 19  1  0  0  0
 18 20  2  0  0  0
 19 21  1  0  0  0
 21 22  1  0  0  0
M  END
>  <MOL_ID>
molbank-2006-M471-s001

>  <DOI>
10.3390/M471

$$$$

File : molbank-2006-M471-s001-mod.mol

 22 22  0  0  0  0  0  0  0  0999 V2000
    0.0136    1.3648   -0.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0028    0.0213   -0.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1511   -0.6881    0.0420 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2629   -0.0726    0.5491 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3739    1.2670    0.5374 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2926    2.1376   -0.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3765   -0.9067    1.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3082   -0.7126   -0.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5334    1.8698    1.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4170    1.1770    1.5468 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6598    3.2134    1.0737 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8571    3.7541    1.6358 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8202    5.2808    1.5422 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7372    2.6560   -1.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0393    1.2611   -2.5077 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4439    3.7021   -2.1016 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2524    3.6158   -1.2222 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1984    2.0657   -0.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7909    2.0578   -1.6038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7069    2.6759    0.5304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0130    2.7869   -1.7334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5315    2.6627   -3.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  6  1  1  0  0  0
  4  7  1  0  0  0
  2  8  1  0  0  0
  5  9  1  0  0  0
  9 10  2  0  0  0
  9 11  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
  6 14  1  0  0  0
 14 15  1  0  0  0
 14 16  1  0  0  0
 14 17  1  0  0  0
  1 18  1  0  0  0
 18 19  1  0  0  0
 18 20  2  0  0  0
 19 21  1  0  0  0
 21 22  1  0  0  0
M  END
>  <MOL_ID>
molbank-2006-M471-s001-mod

>  <DOI>
10.3390/M471

$$$$

File : molbank-2006-M470-s002.mol

 21 22  0  0  0  0  0  0  0  0999 V2000
   -0.3572    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  6  1  1  0  0  0
  5  7  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
 10  6  1  0  0  0
  2 11  1  0  0  0
 11 12  2  0  0  0
 11 13  1  0  0  0
 12 14  1  0  0  0
 14 15  1  0  0  0
  4 16  1  0  0  0
 16 17  2  0  0  0
 16 18  2  0  0  0
 16 19  1  0  0  0
 13 20  1  0  0  0
 20 21  1  0  0  0
M  END
>  <MOL_ID>
molbank-2006-M470-s002

>  <DOI>
10.3390/M470

$$$$

File : molbank-2006-M470-s002-mod.mol

 21 22  0  0  0  0  0  0  0  0999 V2000
   -0.0116    1.3859    0.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0037   -0.0075    0.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1510   -0.6655    0.2750 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2956   -0.0326    0.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3536    1.3560    0.4154 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1853    2.0776    0.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6963    2.0157    0.5805 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6317    3.4773    0.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4489    4.1477    0.8487 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1533    3.5808    0.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2619   -0.7565    0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3802   -0.1192   -0.1103 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2494   -2.2634    0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5786   -0.8324   -0.3559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7365   -0.0025   -0.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7840   -0.9617    0.5650 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6615   -0.0975    1.2739 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3657   -2.1996    1.1234 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3594   -1.1943   -1.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1345   -2.7717   -1.4284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2398   -4.2980   -1.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  6  1  1  0  0  0
  5  7  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
 10  6  1  0  0  0
  2 11  1  0  0  0
 11 12  2  0  0  0
 11 13  1  0  0  0
 12 14  1  0  0  0
 14 15  1  0  0  0
  4 16  1  0  0  0
 16 17  2  0  0  0
 16 18  2  0  0  0
 16 19  1  0  0  0
 13 20  1  0  0  0
 20 21  1  0  0  0
M  END
>  <MOL_ID>
molbank-2006-M470-s002-mod

>  <DOI>
10.3390/M470

$$$$

File : molbank-2006-M470-s001.mol

 17 17  0  0  0  0  0  0  0  0999 V2000
   -0.3572    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.0313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.4438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.2062    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.0313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7863    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  6  1  1  0  0  0
  4  7  1  0  0  0
  7  8  2  0  0  0
  7  9  2  0  0  0
  7 10  1  0  0  0
  2 11  1  0  0  0
 11 12  2  0  0  0
 11 13  1  0  0  0
 12 14  1  0  0  0
 14 15  1  0  0  0
 13 16  1  0  0  0
 16 17  1  0  0  0
M  END
>  <MOL_ID>
molbank-2006-M470-s001

>  <DOI>
10.3390/M470

$$$$

File : molbank-2006-M470-s001-mod.mol

 17 17  0  0  0  0  0  0  0  0999 V2000
   -0.0108    1.3918    0.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0043   -0.0079    0.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1767   -0.6319    0.2786 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2789    0.0807    0.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2396    1.4009    0.4032 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1312    2.0434    0.2825 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8285   -0.7408    0.5712 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6432    0.1880    1.2732 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4974   -2.0005    1.1393 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4195   -0.9461   -1.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2496   -0.7767    0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3774   -0.1571   -0.1115 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2136   -2.2833    0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5642   -0.8889   -0.3585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7349   -0.0772   -0.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0903   -2.7895   -1.4290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1713   -4.3173   -1.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  6  1  1  0  0  0
  4  7  1  0  0  0
  7  8  2  0  0  0
  7  9  2  0  0  0
  7 10  1  0  0  0
  2 11  1  0  0  0
 11 12  2  0  0  0
 11 13  1  0  0  0
 12 14  1  0  0  0
 14 15  1  0  0  0
 13 16  1  0  0  0
 16 17  1  0  0  0
M  END
>  <MOL_ID>
molbank-2006-M470-s001-mod

>  <DOI>
10.3390/M470

$$$$

File : molbank-2006-M469-s002.mol

 19 20  0  0  0  0  0  0  0  0999 V2000
   -0.3572    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  6  1  1  0  0  0
  5  7  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
 10  6  1  0  0  0
  2 11  1  0  0  0
 11 12  2  0  0  0
 11 13  1  0  0  0
 12 14  1  0  0  0
 14 15  1  0  0  0
  4 16  1  0  0  0
 16 17  2  0  0  0
 16 18  2  0  0  0
 16 19  1  0  0  0
M  END
>  <MOL_ID>
molbank-2006-M469-s002

>  <DOI>
10.3390/M469

$$$$

File : molbank-2006-M469-s002-mod.mol

 19 20  0  0  0  0  0  0  0  0999 V2000
   -0.0168    1.3893    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1579   -0.6589   -0.0127 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3080   -0.0229   -0.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3632    1.3658   -0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1855    2.0842    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7142    2.0291   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5940    3.4921   -0.4241 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5017    4.1562    0.4221 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1481    3.5873   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2690   -0.7565    0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3956   -0.1223    0.0255 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2527   -2.2634    0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6141   -0.8436    0.0339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7791   -0.0163    0.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8075   -0.9479   -0.0380 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7605   -0.0835    0.5653 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4616   -2.1891    0.5612 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1774   -1.1726   -1.7996 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  6  1  1  0  0  0
  5  7  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
 10  6  1  0  0  0
  2 11  1  0  0  0
 11 12  2  0  0  0
 11 13  1  0  0  0
 12 14  1  0  0  0
 14 15  1  0  0  0
  4 16  1  0  0  0
 16 17  2  0  0  0
 16 18  2  0  0  0
 16 19  1  0  0  0
M  END
>  <MOL_ID>
molbank-2006-M469-s002-mod

>  <DOI>
10.3390/M469

$$$$

File : molbank-2006-M469-s001.mol

 15 15  0  0  0  0  0  0  0  0999 V2000
   -0.3572    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.0313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.4438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7863   -0.2062    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7863   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.0313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7863    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7863   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5007   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  6  1  1  0  0  0
  4  7  1  0  0  0
  7  8  2  0  0  0
  7  9  2  0  0  0
  7 10  1  0  0  0
  2 11  1  0  0  0
 11 12  2  0  0  0
 11 13  1  0  0  0
 12 14  1  0  0  0
 14 15  1  0  0  0
M  END
>  <MOL_ID>
molbank-2006-M469-s001

>  <DOI>
10.3390/M469

$$$$

File : molbank-2006-M469-s001-mod.mol

 15 15  0  0  0  0  0  0  0  0999 V2000
   -0.0169    1.3955    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1833   -0.6244   -0.0126 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2902    0.0917   -0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2471    1.4117   -0.0114 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1302    2.0507    0.0023 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8514   -0.7250   -0.0386 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7410    0.2054    0.5632 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5943   -1.9867    0.5623 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2357   -0.9253   -1.8001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2572   -0.7769    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3935   -0.1608    0.0250 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2169   -2.2833    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6003   -0.9014    0.0330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7784   -0.0928    0.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  6  1  1  0  0  0
  4  7  1  0  0  0
  7  8  2  0  0  0
  7  9  2  0  0  0
  7 10  1  0  0  0
  2 11  1  0  0  0
 11 12  2  0  0  0
 11 13  1  0  0  0
 12 14  1  0  0  0
 14 15  1  0  0  0
M  END
>  <MOL_ID>
molbank-2006-M469-s001-mod

>  <DOI>
10.3390/M469

$$$$

File : molbank-2006-M468-s001.mol

 25 27  0  0  0  0  0  0  0  0999 V2000
   -0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  6  1  1  0  0  0
  2  7  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 12  7  1  0  0  0
  4 13  2  0  0  0
  6 14  1  0  0  0
  1 15  1  0  0  0
 15 16  2  0  0  0
 15 17  1  0  0  0
 14 18  2  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 22 14  1  0  0  0
 20 23  1  0  0  0
 23 24  1  0  0  0
 23 25  1  0  0  0
M  END
>  <MOL_ID>
molbank-2006-M468-s001

>  <DOI>
10.3390/M468

$$$$

File : molbank-2006-M468-s001-mod.mol

 25 27  0  0  0  0  0  0  0  0999 V2000
    0.1189    1.2526   -0.5194 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1663   -0.1064   -0.2760 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3444   -0.7093    0.0845 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5008   -0.0500    0.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6086    1.2763    0.0187 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4091    2.0344   -0.3726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0608   -0.9160   -0.4042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0472   -2.0980   -1.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1978   -2.8496   -1.2647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3640   -2.4353   -0.6455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3850   -1.2654    0.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2403   -0.5072    0.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981   -0.9278    0.6793 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6952    2.7090   -1.6895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0724    1.8818   -0.8927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5927    1.6151   -1.9587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7117    2.8907    0.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3605    4.0384   -1.8706 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6213    4.6597   -3.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2206    3.9477   -4.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5556    2.6123   -3.9220 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2971    1.9987   -2.7120 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4854    4.5728   -5.3280 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2479    6.0102   -5.4815 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0007    3.7910   -6.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  6  1  1  0  0  0
  2  7  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 12  7  1  0  0  0
  4 13  2  0  0  0
  6 14  1  0  0  0
  1 15  1  0  0  0
 15 16  2  0  0  0
 15 17  1  0  0  0
 14 18  2  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 22 14  1  0  0  0
 20 23  1  0  0  0
 23 24  1  0  0  0
 23 25  1  0  0  0
M  END
>  <MOL_ID>
molbank-2006-M468-s001-mod

>  <DOI>
10.3390/M468

$$$$

File : molbank-2006-M467-s001.mol

 22 24  0  0  0  0  0  0  0  0999 V2000
   -0.3042    0.5991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3042   -0.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4102   -0.6384    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1247   -0.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1247    0.5991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4102    1.0116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4102    1.8366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4102   -1.4634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3042    2.2491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1247   -1.8759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3905    3.0696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1974    3.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6099    2.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0579    1.9135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109   -2.6964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0179   -2.8679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4304   -2.1535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8784   -1.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4304    2.4404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2226    3.6216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3535   -3.6216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0499   -0.7334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  6  1  1  0  0  0
  6  7  1  0  0  0
  3  8  1  0  0  0
  7  9  1  0  0  0
  8 10  1  0  0  0
  9 11  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 14  9  1  0  0  0
 10 15  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 18 10  1  0  0  0
 13 19  1  0  0  0
 11 20  1  0  0  0
 16 21  1  0  0  0
 18 22  1  0  0  0
M  END
>  <MOL_ID>
molbank-2006-M467-s001

>  <DOI>
10.3390/M467

$$$$

File : molbank-2006-M467-s001-mod.mol

 22 24  0  0  0  0  0  0  0  0999 V2000
   -0.0187    1.5263    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7238   -0.4751   -1.1883 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1034    0.0310   -1.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0826    1.5614   -1.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3610    2.0324   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3844    3.4988    0.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7003   -1.9415   -1.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8714    3.9215    1.3894 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2133   -2.3642   -2.5778 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6039    4.1109    2.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7608    4.4975    3.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5312    4.5460    2.9585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4653    4.2063    1.6967 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5508   -2.6435   -2.8866 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6160   -2.9882   -4.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3240   -2.9394   -4.6807 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4800   -2.5587   -3.6938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7822    4.9295    3.7062 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0939    3.9247    2.6347 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8670   -3.3715   -4.8948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0104   -2.3754   -3.8209 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  6  1  1  0  0  0
  6  7  1  0  0  0
  3  8  1  0  0  0
  7  9  1  0  0  0
  8 10  1  0  0  0
  9 11  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 14  9  1  0  0  0
 10 15  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 18 10  1  0  0  0
 13 19  1  0  0  0
 11 20  1  0  0  0
 16 21  1  0  0  0
 18 22  1  0  0  0
M  END
>  <MOL_ID>
molbank-2006-M467-s001-mod

>  <DOI>
10.3390/M467

$$$$

File : molbank-2006-M465-s001.mol

 52 56  0  0  0  0  0  0  0  0999 V2000
   -0.1219    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5344    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1219   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7031   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1156    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7031    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9406    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3594    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3531   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9406   -1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3531    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7719    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3594    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7719   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3594   -1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9406    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2762    2.1826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6631    2.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9486    2.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1201    1.5152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5389    1.5152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3674    2.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0819    2.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6950    2.1826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6950   -2.1826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0819   -2.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3674   -2.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5389   -1.5152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1201   -1.5152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9486   -2.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6631   -2.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2762   -2.1826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7493    3.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5681    0.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5030    3.8907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0819    4.0401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5892    4.7112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7493   -3.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5030   -3.8907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0819   -4.0401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5892   -4.7112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5681   -0.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0131   -0.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1681   -3.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5007   -4.0401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9218   -3.8907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5892   -3.4058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0131    0.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1681    3.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5007    4.0401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9218    3.8907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5892    3.4058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  6  1  1  0  0  0
  5  7  1  0  0  0
  2  8  1  0  0  0
  7  9  1  0  0  0
  9 10  1  0  0  0
  7 11  1  0  0  0
  8 12  1  0  0  0
 12 13  1  0  0  0
  8 14  1  0  0  0
 14 15  1  0  0  0
 11 16  1  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 20 16  1  0  0  0
 13 21  1  0  0  0
 21 22  2  0  0  0
 22 23  1  0  0  0
 23 24  2  0  0  0
 24 13  1  0  0  0
 15 25  1  0  0  0
 25 26  2  0  0  0
 26 27  1  0  0  0
 27 28  2  0  0  0
 28 15  1  0  0  0
 10 29  1  0  0  0
 29 30  2  0  0  0
 30 31  1  0  0  0
 31 32  2  0  0  0
 32 10  1  0  0  0
 18 33  1  0  0  0
 20 34  1  0  0  0
 33 35  1  0  0  0
 33 36  2  0  0  0
 35 37  1  0  0  0
 31 38  1  0  0  0
 38 39  1  0  0  0
 38 40  2  0  0  0
 39 41  1  0  0  0
 29 42  1  0  0  0
 28 43  1  0  0  0
 26 44  1  0  0  0
 44 45  2  0  0  0
 44 46  1  0  0  0
 46 47  1  0  0  0
 21 48  1  0  0  0
 23 49  1  0  0  0
 49 50  2  0  0  0
 49 51  1  0  0  0
 51 52  1  0  0  0
M  END
>  <MOL_ID>
molbank-2006-M465-s001

>  <DOI>
10.3390/M465

$$$$

File : molbank-2006-M465-s001-mod.mol

 52 56  0  0  0  0  0  0  0  0999 V2000
   -0.0529    2.8827   -0.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7581    1.7969    0.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1365    0.5611    0.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1829    0.4118   -0.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8878    1.4974   -0.6109 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2666    2.7335   -0.7304 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2257    1.3462   -0.9946 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0958    1.9482    0.5348 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0278    2.5241   -1.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    3.0463   -0.1236 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8236    0.0102   -1.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7826    0.8630    1.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5098    0.9636    2.6755 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8086    3.1918    0.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6922    2.9811   -0.9170 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7805   -0.4809   -2.4357 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6293   -0.1767   -3.3508 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3133   -0.7802   -4.4797 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1434   -1.5368   -4.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8460   -1.3232   -2.9267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3199    1.5617    3.5754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7266    1.4485    4.7866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5185    0.7490    4.5523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4682    0.4908    3.2603 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9049    2.5635   -0.8445 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4275    2.4800   -2.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4263    2.8911   -2.9644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3508    3.2035   -2.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9318    2.7745    0.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1497    3.4368    1.4209 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9402    4.1164    1.7015 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1039    3.8329    0.7223 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0405   -0.6846   -5.7603 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6832   -1.9087   -2.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1467    0.0793   -5.8514 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6418   -1.2946   -6.7323 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8108    0.1263   -7.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6689    4.9824    2.8654 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4632    5.5677    3.0030 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5327    5.1674    3.6993 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2671    6.4062    4.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9178    1.8969   -0.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0175    3.6983   -2.7030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7957    2.0409   -2.3888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1552    2.0086   -3.5488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6461    1.6758   -1.4096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9757    1.2551   -1.8141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6385    2.2308    3.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5101    0.3747    5.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6801    0.6699    6.7290 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5989   -0.2945    5.1920 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5474   -0.6299    6.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  6  1  1  0  0  0
  5  7  1  0  0  0
  2  8  1  0  0  0
  7  9  1  0  0  0
  9 10  1  0  0  0
  7 11  1  0  0  0
  8 12  1  0  0  0
 12 13  1  0  0  0
  8 14  1  0  0  0
 14 15  1  0  0  0
 11 16  1  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 20 16  1  0  0  0
 13 21  1  0  0  0
 21 22  2  0  0  0
 22 23  1  0  0  0
 23 24  2  0  0  0
 24 13  1  0  0  0
 15 25  1  0  0  0
 25 26  2  0  0  0
 26 27  1  0  0  0
 27 28  2  0  0  0
 28 15  1  0  0  0
 10 29  1  0  0  0
 29 30  2  0  0  0
 30 31  1  0  0  0
 31 32  2  0  0  0
 32 10  1  0  0  0
 18 33  1  0  0  0
 20 34  1  0  0  0
 33 35  1  0  0  0
 33 36  2  0  0  0
 35 37  1  0  0  0
 31 38  1  0  0  0
 38 39  1  0  0  0
 38 40  2  0  0  0
 39 41  1  0  0  0
 29 42  1  0  0  0
 28 43  1  0  0  0
 26 44  1  0  0  0
 44 45  2  0  0  0
 44 46  1  0  0  0
 46 47  1  0  0  0
 21 48  1  0  0  0
 23 49  1  0  0  0
 49 50  2  0  0  0
 49 51  1  0  0  0
 51 52  1  0  0  0
M  END
>  <MOL_ID>
molbank-2006-M465-s001-mod

>  <DOI>
10.3390/M465

$$$$

File : molbank-2006-M464-s001.mol

  6  6  0  0  0  0  0  0  0  0999 V2000
    0.1000   -0.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8083   -0.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0276    0.2633    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4541    0.6833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1192    0.2633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2242   -0.9817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  2  0  0  0  0
  1  2  1  0  0  0  0
  2  6  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2006-M464-s001

>  <DOI>
10.3390/M464

$$$$

File : molbank-2006-M464-s001-mod.mol

  6  6  0  0  0  0  0  0  0  0999 V2000
   -0.0163    1.3486    0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3129    1.7973   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0971    0.7467   -0.0140 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2922   -0.3997   -0.0124 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7174    3.0956    0.0016 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  2  0  0  0  0
  1  2  1  0  0  0  0
  2  6  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2006-M464-s001-mod

>  <DOI>
10.3390/M464

$$$$

File : molbank-2006-M463-s001.mol

 26 28  0  0  0  0  0  0  0  0999 V2000
   -4.1240    1.9652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5365    1.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1240    0.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2990    0.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8865    1.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2990    1.9652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0615    1.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6490    0.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0615   -0.1782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8240    0.5363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3390   -0.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4456    0.1238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4456    0.9488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3390    1.2037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1130    1.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8667    1.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5940   -0.9158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1130   -0.3611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8667   -0.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5341   -0.5105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4479   -1.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1153   -1.8159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8690   -1.4803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9553   -0.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2878   -0.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5365   -1.9652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  6  1  1  0  0  0
  5  7  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 10  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 14 10  1  0  0  0
 13 15  1  0  0  0
 15 16  1  0  0  0
 11 17  2  0  0  0
 12 18  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 23 24  1  0  0  0
 24 25  2  0  0  0
 25 20  1  0  0  0
 23 26  1  0  0  0
M  END
>  <MOL_ID>
molbank-2006-M463-s001

>  <DOI>
10.3390/M463

$$$$

File : molbank-2006-M463-s001-mod.mol

 26 28  0  0  0  0  0  0  0  0999 V2000
   -0.0167    1.3781    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2084   -0.6789   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3960    0.0285   -0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3773    1.4107   -0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1710    2.0855    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    2.1819   -0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0905    2.4457   -1.4463 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4052    2.0469   -2.3634 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2266    3.1249   -1.6998 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7201    3.4312   -2.9178 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8678    4.1128   -2.7284 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0839    4.2277   -1.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1111    3.6491   -0.7471 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2570    4.9193   -0.7302 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1289    4.8277    0.7917 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2212    3.1444   -3.9902 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6983    4.6173   -3.7376 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3838    4.4427   -4.9847 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2576    4.9735   -6.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9210    4.7867   -7.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7406    5.2850   -8.3791 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    5.9721   -8.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2389    6.1598   -6.7087 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4224    5.6700   -5.7127 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7051    6.4616   -9.0211 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  6  1  1  0  0  0
  5  7  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 10  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 14 10  1  0  0  0
 13 15  1  0  0  0
 15 16  1  0  0  0
 11 17  2  0  0  0
 12 18  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 23 24  1  0  0  0
 24 25  2  0  0  0
 25 20  1  0  0  0
 23 26  1  0  0  0
M  END
>  <MOL_ID>
molbank-2006-M463-s001-mod

>  <DOI>
10.3390/M463

$$$$

File : molbank-2006-M462-s001.mol

 18 19  0  0  0  0  0  0  0  0999 V2000
   -1.3535    1.6660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1785    1.6660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4334    0.8814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7660    0.3965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0986    0.8814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2181    0.6265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3139    0.6265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7660   -0.4285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0515   -0.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3371   -0.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0515   -1.6660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3774   -0.8410    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0919   -0.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8456   -0.7641    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3976   -0.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9851    0.5635    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1781    0.3920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2181   -0.2372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  5  1  1  0  0  0
  3  6  1  0  0  0
  5  7  2  0  0  0
  4  8  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 11  2  0  0  0
 10 12  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 17 13  2  0  0  0
 15 18  1  0  0  0
M  END
>  <MOL_ID>
molbank-2006-M462-s001

>  <DOI>
10.3390/M462

$$$$

File : molbank-2006-M462-s001-mod.mol

 18 19  0  0  0  0  0  0  0  0999 V2000
   -0.0169    1.3975    0.0097 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2370   -0.3902   -0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0481    0.7184   -0.0136 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2658    1.8163   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7082   -1.8216   -0.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6468    2.9733    0.0023 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4490    0.7096   -0.0266 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1144    1.0133   -1.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6213    1.0039   -1.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5003    1.2942   -2.1662 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2134    1.4512   -2.8280 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.9655    1.3879   -2.6527 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1311    1.7263   -3.9277 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.4584    1.4105   -2.8153 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9757    1.0973   -1.6543 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6012    1.0902   -1.5627 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8098    1.4848   -3.1322 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  5  1  1  0  0  0
  3  6  1  0  0  0
  5  7  2  0  0  0
  4  8  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 11  2  0  0  0
 10 12  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 17 13  2  0  0  0
 15 18  1  0  0  0
M  END
>  <MOL_ID>
molbank-2006-M462-s001-mod

>  <DOI>
10.3390/M462

$$$$

File : molbank-2006-M461-s001.mol

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.3291   -0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3291   -1.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0436   -1.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7581   -1.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0436    0.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5445    0.0489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0596   -0.6185    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5445   -1.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2896    0.8335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2896   -2.0706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7654   -0.6185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1779    0.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7581   -0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6757    0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7834    1.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4379    2.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2558    1.9629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7581    1.3084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6504    0.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9959   -0.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  5  1  1  0  0  0
  1  6  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  8  2  1  0  0  0
  6  9  2  0  0  0
  8 10  2  0  0  0
  7 11  1  0  0  0
 11 12  1  0  0  0
  5 13  2  0  0  0
 13  4  1  0  0  0
 12 14  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 20 12  1  0  0  0
M  END
>  <MOL_ID>
molbank-2006-M461-s001

>  <DOI>
10.3390/M461

$$$$

File : molbank-2006-M461-s001-mod.mol

 20 22  0  0  0  0  0  0  0  0999 V2000
   -0.0170    1.4052    0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -0.6767   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3985    0.0422   -0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1756    2.1106    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4441    1.7903    0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1902    0.6709    0.0175 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4140   -0.4278    0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8715    2.9271    0.0284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8104   -1.5758    0.0106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6060    0.6517    0.0251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1942    0.6509   -1.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3798    1.4243   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2612   -0.7672   -1.7775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2744   -0.9388   -3.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2283    0.2866   -3.9606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6182    0.5315   -4.5439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6223    0.6932   -3.3752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1253    1.8461   -2.4859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5349    1.3080   -1.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  5  1  1  0  0  0
  1  6  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  8  2  1  0  0  0
  6  9  2  0  0  0
  8 10  2  0  0  0
  7 11  1  0  0  0
 11 12  1  0  0  0
  5 13  2  0  0  0
 13  4  1  0  0  0
 12 14  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 20 12  1  0  0  0
M  END
>  <MOL_ID>
molbank-2006-M461-s001-mod

>  <DOI>
10.3390/M461

$$$$

File : molbank-2006-M460-s001.mol

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.1578    0.0668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1578   -0.7582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8723   -1.1707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5867   -0.7582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8723    0.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3732    0.3218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1117   -0.3457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3732   -1.0131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1182    1.1064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1182   -1.7977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9367   -0.3457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3492    0.3688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9367    1.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3492    1.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1742    1.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5867    1.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1742    0.3688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  5  1  1  0  0  0
  1  6  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  8  2  1  0  0  0
  6  9  2  0  0  0
  8 10  2  0  0  0
  7 11  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 17 12  1  0  0  0
M  END
>  <MOL_ID>
molbank-2006-M460-s001

>  <DOI>
10.3390/M460

$$$$

File : molbank-2006-M460-s001-mod.mol

 17 18  0  0  0  0  0  0  0  0999 V2000
   -0.0164    1.3583    0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1895   -0.8690   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0485   -2.1951   -0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1803    2.2742    0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291    1.7614    0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1961    0.6576    0.0165 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4202   -0.4412    0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8376    2.9059    0.0273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8122   -1.5897    0.0092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6120    0.6522    0.0240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2001    0.6574   -1.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2871   -0.7505   -1.7905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3163   -1.2354   -2.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5704   -0.4606   -2.6887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3076    1.0396   -2.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5970    1.2776   -1.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  5  1  1  0  0  0
  1  6  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  8  2  1  0  0  0
  6  9  2  0  0  0
  8 10  2  0  0  0
  7 11  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 17 12  1  0  0  0
M  END
>  <MOL_ID>
molbank-2006-M460-s001-mod

>  <DOI>
10.3390/M460

$$$$

File : molbank-2006-M459-s001.mol

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.5703    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5703   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2848   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9992   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9992    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2848    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7857    0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3008   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7857   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5307    1.4521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5307   -1.4521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5242   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9367   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7617   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5242   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1742   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9992   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  6  1  1  0  0  0
  1  7  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  9  2  1  0  0  0
  7 10  2  0  0  0
  9 11  2  0  0  0
  8 12  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 15  1  0  0  0
 14 16  2  0  0  0
 16 17  1  0  0  0
M  END
>  <MOL_ID>
molbank-2006-M459-s001

>  <DOI>
10.3390/M459

$$$$

File : molbank-2006-M459-s001-mod.mol

 17 18  0  0  0  0  0  0  0  0999 V2000
   -0.0170    1.4052    0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -0.6766   -0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3986    0.0423   -0.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3798    1.4244   -0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1756    2.1107    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4441    1.7903    0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1902    0.6709    0.0175 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4140   -0.4278    0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8715    2.9271    0.0284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8104   -1.5758    0.0106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6060    0.6517    0.0255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1946    0.6511   -1.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5667    0.0316   -1.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3096    2.0896   -1.7850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8378   -1.0397   -1.9109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2098   -1.6593   -1.8418 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  6  1  1  0  0  0
  1  7  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  9  2  1  0  0  0
  7 10  2  0  0  0
  9 11  2  0  0  0
  8 12  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 15  1  0  0  0
 14 16  2  0  0  0
 16 17  1  0  0  0
M  END
>  <MOL_ID>
molbank-2006-M459-s001-mod

>  <DOI>
10.3390/M459

$$$$

File : molbank-2006-M458-s001.mol

 33 36  0  0  0  0  0  0  0  0999 V2000
   -1.0717    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    2.6812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    1.0312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  6  1  1  0  0  0
  5  7  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 13  8  1  0  0  0
  2 14  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 15 17  1  0  0  0
 16 18  2  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 22 16  1  0  0  0
 22 23  1  0  0  0
 10 24  1  0  0  0
 24 25  2  0  0  0
 25 26  1  0  0  0
 25 27  1  0  0  0
 27 28  2  0  0  0
 28 29  1  0  0  0
 29 30  2  0  0  0
 30 31  1  0  0  0
 31 32  2  0  0  0
 32 27  1  0  0  0
 28 33  1  0  0  0
M  END
>  <MOL_ID>
molbank-2006-M458-s001

>  <DOI>
10.3390/M458

$$$$

File : molbank-2006-M458-s001-mod.mol

 33 36  0  0  0  0  0  0  0  0999 V2000
    1.3250   -0.7176   -0.5298 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1606   -0.0631   -0.9390 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1448    1.3305   -1.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2770    2.0535   -0.7279 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4327    1.3986   -0.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4527    0.0133   -0.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5467    2.1153   -0.0195 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4800    3.4691   -0.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0952    4.2224    0.9802 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0285    5.6130    0.8769 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3505    6.2344   -0.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7328    5.4734   -1.4176 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8034    4.0967   -1.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9611   -0.7849   -1.2444 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1242   -0.4025   -0.7968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3296   -1.1782   -1.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2335    0.8346    0.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5793   -0.7719   -0.6472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7048   -1.5039   -0.9588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6041   -2.6407   -1.7433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3754   -3.0538   -2.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2336   -2.3277   -1.9244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0264   -2.7323   -2.3946 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6485    6.3645    1.9559 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3144    7.4412    2.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5024    7.8584    1.4393 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9062    8.2486    3.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8006    7.8641    4.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4253    8.6332    5.2906 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1368    9.7725    5.6129 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2288   10.1564    4.8516 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6209    9.4014    3.7677 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1020    6.7449    3.8826 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  6  1  1  0  0  0
  5  7  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 13  8  1  0  0  0
  2 14  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 15 17  1  0  0  0
 16 18  2  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 22 16  1  0  0  0
 22 23  1  0  0  0
 10 24  1  0  0  0
 24 25  2  0  0  0
 25 26  1  0  0  0
 25 27  1  0  0  0
 27 28  2  0  0  0
 28 29  1  0  0  0
 29 30  2  0  0  0
 30 31  1  0  0  0
 31 32  2  0  0  0
 32 27  1  0  0  0
 28 33  1  0  0  0
M  END
>  <MOL_ID>
molbank-2006-M458-s001-mod

>  <DOI>
10.3390/M458

$$$$

File : molbank-2006-M457-s001.mol

 33 36  0  0  0  0  0  0  0  0999 V2000
   -2.1434    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  6  1  1  0  0  0
  5  7  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 13  8  1  0  0  0
 11 14  1  0  0  0
 14 15  2  0  0  0
  2 16  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 17 19  1  0  0  0
 15 20  1  0  0  0
 15 21  1  0  0  0
 21 22  2  0  0  0
 22 23  1  0  0  0
 23 24  2  0  0  0
 24 25  1  0  0  0
 25 26  2  0  0  0
 26 21  1  0  0  0
 18 27  2  0  0  0
 27 28  1  0  0  0
 28 29  2  0  0  0
 29 30  1  0  0  0
 30 31  2  0  0  0
 31 18  1  0  0  0
 31 32  1  0  0  0
 22 33  1  0  0  0
M  END
>  <MOL_ID>
molbank-2006-M457-s001

>  <DOI>
10.3390/M457

$$$$

File : molbank-2006-M457-s001-mod.mol

 33 36  0  0  0  0  0  0  0  0999 V2000
    1.3241   -0.7177   -0.5267 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1590   -0.0631   -0.9337 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1430    1.3304   -1.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2759    2.0535   -0.7252 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4322    1.3986   -0.3209 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4524    0.0132   -0.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5466    2.1152   -0.0204 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4799    3.4687   -0.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0939    4.2234    0.9833 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0253    5.5967    0.8898 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3447    6.2297   -0.3140 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7325    5.4668   -1.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8035    4.0943   -1.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2775    7.5929   -0.4113 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2415    8.2535   -0.9891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9634   -0.7849   -1.2368 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1256   -0.4024   -0.7870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3317   -1.1780   -1.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2331    0.8348    0.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4299    7.5157   -1.5499 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1693    9.7185   -1.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0646   10.4099   -0.5731 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0078   11.7904   -0.6771 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0343   12.4821   -1.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1267   11.8043   -1.8066 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2036   10.4318   -1.7075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5805   -0.7715   -0.6324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7066   -1.5032   -0.9421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6075   -2.6403   -1.7268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3799   -3.0536   -2.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2373   -2.3275   -1.9121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0310   -2.7327   -2.3838 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0565    9.7294    0.0291 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  6  1  1  0  0  0
  5  7  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 13  8  1  0  0  0
 11 14  1  0  0  0
 14 15  2  0  0  0
  2 16  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 17 19  1  0  0  0
 15 20  1  0  0  0
 15 21  1  0  0  0
 21 22  2  0  0  0
 22 23  1  0  0  0
 23 24  2  0  0  0
 24 25  1  0  0  0
 25 26  2  0  0  0
 26 21  1  0  0  0
 18 27  2  0  0  0
 27 28  1  0  0  0
 28 29  2  0  0  0
 29 30  1  0  0  0
 30 31  2  0  0  0
 31 18  1  0  0  0
 31 32  1  0  0  0
 22 33  1  0  0  0
M  END
>  <MOL_ID>
molbank-2006-M457-s001-mod

>  <DOI>
10.3390/M457

$$$$

File : molbank-2006-M456-s001.mol

 33 36  0  0  0  0  0  0  0  0999 V2000
   -2.1434    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  6  1  1  0  0  0
  5  7  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 13  8  1  0  0  0
 11 14  1  0  0  0
 14 15  2  0  0  0
  2 16  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 17 19  1  0  0  0
 15 20  1  0  0  0
 15 21  1  0  0  0
 21 22  2  0  0  0
 22 23  1  0  0  0
 23 24  2  0  0  0
 24 25  1  0  0  0
 25 26  2  0  0  0
 26 21  1  0  0  0
 18 27  2  0  0  0
 27 28  1  0  0  0
 28 29  2  0  0  0
 29 30  1  0  0  0
 30 31  2  0  0  0
 31 18  1  0  0  0
 31 32  1  0  0  0
 22 33  1  0  0  0
M  END
>  <MOL_ID>
molbank-2006-M456-s001

>  <DOI>
10.3390/M456

$$$$

File : molbank-2006-M456-s001-mod.mol

 33 36  0  0  0  0  0  0  0  0999 V2000
   -0.0169    1.3924    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2246   -0.6793   -0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4039    0.0361   -0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3776    1.4195   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1701    2.0951    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6703    2.1942   -0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0881    2.4600   -1.4440 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6622    3.6110   -2.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0408    3.8607   -3.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8561    2.9486   -4.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2822    1.7890   -3.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9006    1.5548   -2.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2352    3.1898   -5.3524 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4743    3.0056   -5.7135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1718   -0.7076    0.0099 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3286   -1.7232   -0.7924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5897   -2.4790   -0.7840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2171   -2.1225   -1.7285 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4892    2.5271   -4.7074 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8816    3.2648   -7.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9401    3.7105   -8.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3358    3.9519   -9.3487 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6512    3.7539   -9.7222 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5842    3.3141   -8.7976 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2108    3.0742   -7.4929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7625   -3.5691   -1.6428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9473   -4.2728   -1.6293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9690   -3.9052   -0.7691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8122   -2.8302    0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6255   -2.1145    0.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4703   -1.0585    0.9283 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6481    3.9038   -7.6751 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  6  1  1  0  0  0
  5  7  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 13  8  1  0  0  0
 11 14  1  0  0  0
 14 15  2  0  0  0
  2 16  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 17 19  1  0  0  0
 15 20  1  0  0  0
 15 21  1  0  0  0
 21 22  2  0  0  0
 22 23  1  0  0  0
 23 24  2  0  0  0
 24 25  1  0  0  0
 25 26  2  0  0  0
 26 21  1  0  0  0
 18 27  2  0  0  0
 27 28  1  0  0  0
 28 29  2  0  0  0
 29 30  1  0  0  0
 30 31  2  0  0  0
 31 18  1  0  0  0
 31 32  1  0  0  0
 22 33  1  0  0  0
M  END
>  <MOL_ID>
molbank-2006-M456-s001-mod

>  <DOI>
10.3390/M456

$$$$

File : molbank-2006-M455-s001.mol

 27 29  0  0  0  0  0  0  0  0999 V2000
   -0.7145    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  6  1  1  0  0  0
  2  7  1  0  0  0
  4  8  1  0  0  0
  3  9  1  0  0  0
  7 10  2  0  0  0
 10 11  1  0  0  0
 10 12  1  0  0  0
  8 13  2  0  0  0
 13 14  1  0  0  0
 13 15  1  0  0  0
 11 16  2  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 20 11  1  0  0  0
 14 21  2  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 23 24  1  0  0  0
 24 25  2  0  0  0
 25 14  1  0  0  0
 20 26  1  0  0  0
 21 27  1  0  0  0
M  END
>  <MOL_ID>
molbank-2006-M455-s001

>  <DOI>
10.3390/M455

$$$$

File : molbank-2006-M455-s001-mod.mol

 27 29  0  0  0  0  0  0  0  0999 V2000
   -0.5085    1.5964    0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2712    0.2294   -0.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9947   -0.2132   -0.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0155    0.7127   -0.7134 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7636    2.0766   -0.5410 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5074    2.5077   -0.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2794   -0.6728    0.0855 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2617    0.2870   -1.0869 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2585   -1.6855   -0.6871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9845   -0.6207    1.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1573   -1.4926    1.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5973    0.3331    2.2815 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8446    0.8112   -2.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2309    0.4471   -2.4562 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0974    1.7903   -2.9970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9167   -1.4403    2.5155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0150   -2.2601    2.6596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3706   -3.1367    1.6478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6292   -3.1992    0.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5252   -2.3783    0.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9308   -0.4643   -1.6504 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2371   -0.7998   -1.9691 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8467   -0.2387   -3.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1601    0.6613   -3.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8585    1.0024   -3.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7964   -2.4386   -0.8255 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3314   -1.0141   -0.5642 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  6  1  1  0  0  0
  2  7  1  0  0  0
  4  8  1  0  0  0
  3  9  1  0  0  0
  7 10  2  0  0  0
 10 11  1  0  0  0
 10 12  1  0  0  0
  8 13  2  0  0  0
 13 14  1  0  0  0
 13 15  1  0  0  0
 11 16  2  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 20 11  1  0  0  0
 14 21  2  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 23 24  1  0  0  0
 24 25  2  0  0  0
 25 14  1  0  0  0
 20 26  1  0  0  0
 21 27  1  0  0  0
M  END
>  <MOL_ID>
molbank-2006-M455-s001-mod

>  <DOI>
10.3390/M455

$$$$

File : molbank-2007-M560-s001.mol

 27 28  0  0  0  0  0  0  0  0999 V2000
    9.5440    2.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5655    1.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5870    1.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2763    0.6570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8600   -0.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2763   -0.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -1.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -2.1478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.3522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1507    2.1478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5664    2.2271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9732    1.6948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4800   -0.1478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4690   -1.5418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.7678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.6108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.4578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.6847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    0.6622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.4722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
  7 16  1  0  0  0  0
  4 16  1  0  0  0  0
  1 17  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  8 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2007-M560-s001

>  <DOI>
10.3390/M560

$$$$

File : molbank-2007-M560-s001-mod.mol

 27 28  0  0  0  0  0  0  0  0999 V2000
    0.0180   -1.1779   -0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0179    1.4678    0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3565    1.9749   -0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    2.3318    1.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2931    2.7540    0.7554 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3681    2.6592   -0.7054 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3567    2.9453   -1.6429 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0975    2.7354   -2.9949 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1359    3.0337   -3.9994 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2167    3.4624   -3.6471 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8856    2.8309   -5.3077 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9534    3.1461   -6.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8504    2.2404   -3.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8808    1.9600   -2.4856 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1210    2.1566   -1.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0322   -2.2278   -0.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5451    1.8289   -0.8729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5281    1.8193    0.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7032    2.2813    2.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0730    3.0982    1.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3156    3.3268   -1.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6213    2.9377   -7.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131    4.2010   -6.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8274    2.5364   -6.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6559    2.0799   -4.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9245    1.5798   -2.8134 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
  7 16  1  0  0  0  0
  4 16  1  0  0  0  0
  1 17  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  8 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2007-M560-s001-mod

>  <DOI>
10.3390/M560

$$$$

File : molbank-2007-M559-s001.mol

 25 27  0  0  0  0  0  0  0  0999 V2000
    4.7863   -8.8750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7863   -7.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9202   -7.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6523   -7.3750    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5183   -7.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5183   -8.8750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3843   -7.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3843   -6.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2504   -5.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1164   -6.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9824   -5.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9824   -4.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1164   -4.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2504   -4.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5183   -5.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6523   -6.3750    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.7863   -5.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7863   -4.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9202   -4.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0542   -4.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0542   -5.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9202   -6.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0541   -7.8751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1882   -4.3750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.8484   -4.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  9 14  2  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 17 22  2  0  0  0  0
  3 23  1  0  0  0  0
  1  2  2  0  0  0  0
 20 24  1  0  0  0  0
  2  3  1  0  0  0  0
 12 25  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2007-M559-s001

>  <DOI>
10.3390/M559

$$$$

File : molbank-2007-M559-s001-mod.mol

 25 27  0  0  0  0  0  0  0  0999 V2000
    1.6233    1.8756   -2.1735 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1736    1.8000   -1.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3246    2.8239   -0.1999 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4378    0.5585   -0.6205 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.3476    0.0060   -1.7821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4832    0.3890   -1.9783 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2251   -0.9497   -2.6411 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4845   -1.3976   -2.4607 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0332   -2.4011   -3.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2328   -2.0817   -4.7324 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7482   -3.0283   -5.5921 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0676   -4.2917   -5.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8732   -4.6156   -3.7938 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641   -3.6788   -2.9198 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3384   -0.8881   -1.3307 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4448   -0.4961   -0.1508 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.2927    0.0734    0.9573 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0563   -0.2967    2.2681 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8337    0.2253    3.2847 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8485    1.1183    2.9903 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0846    1.4884    1.6783 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3103    0.9614    0.6619 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0442    3.9876   -0.6861 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8249    1.7748    4.2668 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6295   -5.3204   -6.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  9 14  2  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 17 22  2  0  0  0  0
  3 23  1  0  0  0  0
  1  2  2  0  0  0  0
 20 24  1  0  0  0  0
  2  3  1  0  0  0  0
 12 25  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2007-M559-s001-mod

>  <DOI>
10.3390/M559

$$$$

File : molbank-2007-M558-s001.mol

 23 25  0  0  0  0  0  0  0  0999 V2000
    4.0904   -8.6583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0904   -7.6583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2243   -7.1583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9564   -7.1583    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.8224   -7.6583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8224   -8.6583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6884   -7.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6884   -6.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5545   -5.6583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4205   -6.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2865   -5.6583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2865   -4.6583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4205   -4.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5545   -4.6583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8224   -5.6583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9564   -6.1583    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.0904   -5.6583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0904   -4.6583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2243   -4.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3583   -4.6583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3583   -5.6583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2243   -6.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2542   -7.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  9 14  2  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 17 22  2  0  0  0  0
  3 23  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2007-M558-s001

>  <DOI>
10.3390/M558

$$$$

File : molbank-2007-M558-s001-mod.mol

 23 25  0  0  0  0  0  0  0  0999 V2000
   -0.5678   -0.4204   -2.1790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3808    0.0074   -1.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4450   -0.6396   -0.2272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0698    1.2706   -0.6168 C   0  0  3  0  0  0  0  0  0  0  0  0
   -1.1729    2.2269   -1.7771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2720    3.0123   -1.9925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3046    2.2164   -2.6127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3244    1.3571   -2.4106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4865    1.3913   -3.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3402    1.0567   -4.6614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4350    1.0908   -5.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6764    1.4552   -5.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8296    1.7876   -3.6713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7460    1.7529   -2.8196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2937    0.3633   -1.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4790    0.9363   -0.1175 C   0  0  3  0  0  0  0  0  0  0  0  0
   -2.3940   -0.0826    0.9896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5777    0.3070    2.3032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4997   -0.6276    3.3187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2385   -1.9520    3.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0557   -2.3417    1.7070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1380   -1.4079    0.6911 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0789   -1.8462   -0.7279 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  9 14  2  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 17 22  2  0  0  0  0
  3 23  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2007-M558-s001-mod

>  <DOI>
10.3390/M558

$$$$

File : molbank-2007-M557-s001.mol

 58 62  0  0  0  0  0  0  0  0999 V2000
   -3.3333   -0.1629    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0341    0.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7348   -0.1629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5644    0.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8636   -0.1629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1591    0.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4583   -0.1629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7576    0.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0568   -0.1629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3561    0.5871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6553   -0.1629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3561    2.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0568    2.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9545    0.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0644    1.1780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8371   -0.1098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1061   -1.4205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6023   -1.4432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8333   -0.1629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5682    1.1780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7955    2.4886    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8788   -2.7083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5985   -2.6856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0644   -4.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9167    3.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5076    2.5152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8106    3.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0644    5.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9167   -3.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5606   -5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8106    4.7652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1098    5.5152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4129    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4129    3.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1098    2.5152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8712    6.3258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0303    7.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4015    8.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6136    7.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4470    6.0455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1780   -2.5909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4962   -3.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5492   -4.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2765   -5.5758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9621   -4.8712    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0341   -5.8636    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5492   -7.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5909   -8.4205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1061   -8.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5985   -6.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7576    2.0871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0568    4.3371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3561    6.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3561    5.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2538   -0.1629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9545    2.0871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5530    2.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2538    2.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
  1 19  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  1  0  0  0  0
 23 29  1  0  0  0  0
 24 30  1  0  0  0  0
 27 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 27 35  1  0  0  0  0
 28 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 28 40  1  0  0  0  0
 29 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 29 45  1  0  0  0  0
 30 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 30 50  1  0  0  0  0
 13 51  2  0  0  0  0
 13 52  1  0  0  0  0
 52 54  1  0  0  0  0
 53 54  1  0  0  0  0
 14 55  2  0  0  0  0
 14 56  1  0  0  0  0
 56 58  1  0  0  0  0
 57 58  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2007-M557-s001

>  <DOI>
10.3390/M557

$$$$

File : molbank-2007-M557-s001-mod.mol

 58 62  0  0  0  0  0  0  0  0999 V2000
    1.1816    0.8433    0.0865 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0176   -0.6118    0.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4697   -0.9604    0.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6410   -2.4800    0.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1283   -2.8286    0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2995   -4.3482    0.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7868   -4.6969   -0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9581   -6.2165    0.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4454   -6.5651   -0.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6098   -8.0241   -0.0137 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0237   -8.3897    0.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0333   -8.6576   -1.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8630  -10.1343   -0.9593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4430   -8.1640    1.5752 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7267    1.1458    0.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8755    2.4661    0.2691 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8085    3.2523    0.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5926    2.7181    0.1060 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4438    1.3978    0.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5109    0.6116    0.2515 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8348    0.3294    0.4128 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629    4.6230    0.1224 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7870    5.4894    0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3028    5.2117    0.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6709   -1.1256    0.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1751    0.9178    0.4732 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5465    1.1753    1.9108 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7029   -1.6802   -0.9411 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2885    5.8425    1.3867 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8575    5.3576   -1.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1632    2.2950    2.4924 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4649    2.5628    3.7479 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2008    1.6702    4.5040 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6216    0.4819    3.9266 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2800    0.2326    2.6061 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8912   -2.1595   -1.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9099   -2.6677   -2.7488 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7273   -2.6746   -3.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5773   -2.1784   -2.8883 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5956   -1.7076   -1.6566 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6950    7.0235    1.9783 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2305    7.3390    3.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3708    6.4506    3.8738 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0080    5.2885    3.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652    5.0235    2.0116 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4689    4.3367   -1.7724 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9698    4.4183   -2.9896 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8701    5.5886   -3.7180 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2339    6.6836   -3.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7146    6.5579   -1.8741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1133  -10.5972    0.1284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4332  -10.9354   -1.9469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7960  -13.0944   -2.8758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2925  -12.3469   -1.6366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6594   -7.6985    2.3683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6871   -8.4802    1.9676 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4703   -8.6550    3.6169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0215   -8.2358    3.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
  1 19  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  1  0  0  0  0
 23 29  1  0  0  0  0
 24 30  1  0  0  0  0
 27 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 27 35  1  0  0  0  0
 28 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 28 40  1  0  0  0  0
 29 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 29 45  1  0  0  0  0
 30 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 30 50  1  0  0  0  0
 13 51  2  0  0  0  0
 13 52  1  0  0  0  0
 52 54  1  0  0  0  0
 53 54  1  0  0  0  0
 14 55  2  0  0  0  0
 14 56  1  0  0  0  0
 56 58  1  0  0  0  0
 57 58  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2007-M557-s001-mod

>  <DOI>
10.3390/M557

$$$$

File : molbank-2007-M556-s001.mol

 37 41  0  0  0  0  0  0  0  0999 V2000
    1.2235   -1.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1023   -0.6553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3750   -1.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3258   -2.9508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0114   -3.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2765   -2.8598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4962   -0.5682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0682   -5.1553    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7008   -0.7424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7614    0.9773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1515   -1.6439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0076   -1.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4394    1.1402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1250    2.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4848   -1.1402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5227    2.2614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5833   -1.2008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6212    2.5492    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3068    3.8864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4924    5.1515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9811    5.0720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3030    3.7348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4205   -2.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8977   -2.0720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4394   -0.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4886    0.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0152    0.2538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7917    3.5568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5530    4.8409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0455    4.8409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7765    3.5114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0114    2.2348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9053    0.2538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3371    0.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4394   -0.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1023   -1.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6742   -2.2159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 14 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 14 22  1  0  0  0  0
 15 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 15 27  1  0  0  0  0
 16 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 16 32  1  0  0  0  0
 17 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 17 37  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2007-M556-s001

>  <DOI>
10.3390/M556

$$$$

File : molbank-2007-M556-s001-mod.mol

 37 41  0  0  0  0  0  0  0  0999 V2000
   -0.0159    1.3245    0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1632   -0.6498   -0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3040    0.0354   -0.0197 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2827    1.3582   -0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1282    2.0041    0.0020 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2199    1.9989    0.0187 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7731    2.2485   -0.0219 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1862   -2.0296   -0.0197 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4669   -2.7408   -0.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0701   -2.7832   -0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2388    3.4638    0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4790    1.2500    0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9040    0.9855    1.4420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2520    3.9738   -1.3913 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9199   -2.9918    1.3795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5147   -3.0344   -1.4291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4229   -0.0624    2.0818 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7665   -0.3332    3.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6516    0.4801    4.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1784    1.5915    3.3677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7891    1.8472    2.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4559    4.2879   -1.9930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4571    4.7564   -3.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2418    4.8918   -3.9515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0780    4.5578   -3.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1144    4.1202   -2.0418 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6301   -4.1997    1.9853 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0513   -4.4206    3.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7514   -3.4137    3.9345 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0043   -2.2317    3.2644 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5928   -2.0584    2.0236 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2139   -2.1151   -2.0655 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6241   -2.2913   -3.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3325   -3.4574   -3.9884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5992   -4.4471   -3.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1801   -4.2233   -2.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 14 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 14 22  1  0  0  0  0
 15 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 15 27  1  0  0  0  0
 16 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 16 32  1  0  0  0  0
 17 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 17 37  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2007-M556-s001-mod

>  <DOI>
10.3390/M556

$$$$

File : molbank-2007-M555-s005.mol

 17 18  0  0  0  0  0  0  0  0999 V2000
   -0.9915    0.9290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9915    0.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2770   -0.3085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4375    0.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4375    0.9290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2770    1.3415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2221   -0.1509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7070    0.5165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2221    1.1840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0942   -1.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4627   -2.1665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2258   -1.9396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0942   -0.9908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7600   -2.1517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2770    2.1665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7070    0.1040    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1175   -0.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
 10 11  1  0
 11 12  1  0
  7 12  1  0
 10 13  1  0
 10 14  2  0
  6 15  1  0
 16 17  1  0
  2 16  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  16  17
M  SBL   1  1  18
M  SMT   1 SCH3
M  SBV   1 18   -8.2553    5.1348
M  END
>  <MOL_ID>
molbank-2007-M555-s005

>  <DOI>
10.3390/M555

$$$$

File : molbank-2007-M555-s005-mod.mol

 17 18  0  0  0  0  0  0  0  0999 V2000
   -0.0159    1.3238    0.0093 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1272   -0.6993   -0.0120 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3076   -0.0812   -0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3323    1.3250   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1140    2.0228    0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6070   -0.5080   -0.0339 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4556    0.5710   -0.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7435    1.7090   -0.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4808   -3.8707   -1.4947 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0449   -2.4281   -1.4839 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0308   -1.9103   -0.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5674   -4.5370   -2.6567 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7524   -4.4274   -0.4573 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0906    3.4056    0.0090 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5309   -0.8726    0.0120 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6830    0.5233    0.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
 10 11  1  0
 11 12  1  0
  7 12  1  0
 10 13  1  0
 10 14  2  0
  6 15  1  0
 16 17  1  0
  2 16  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  16  17
M  SBL   1  1  18
M  SMT   1 SCH3
M  SBV   1 18   -8.2553    5.1348
M  END
>  <MOL_ID>
molbank-2007-M555-s005-mod

>  <DOI>
10.3390/M555

$$$$

File : molbank-2007-M555-s004.mol

 19 20  0  0  0  0  0  0  0  0999 V2000
   -0.8684    0.7528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8684   -0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1539   -0.4847    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5606   -0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5606    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1539    1.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3452   -0.3271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8301    0.3403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3452    1.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0434   -1.5778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6711   -1.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3517   -1.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7579   -1.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1539    1.9903    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4012   -1.3716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8301   -1.3716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1156   -0.9591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5839   -0.0722    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8694   -0.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
 10 11  1  0
 11 12  1  0
  7 12  1  0
 10 13  2  0
  6 14  1  0
 10 15  1  0
 15 17  1  0
 16 17  1  0
  2 18  1  0
 18 19  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  15  16  17
M  SBL   1  1  16
M  SMT   1 OC2H5
M  SBV   1 16   -6.5961    5.7234
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  18  19
M  SBL   2  1  19
M  SMT   2 SCH3
M  SBV   2 19   -6.9538    5.5172
M  END
>  <MOL_ID>
molbank-2007-M555-s004

>  <DOI>
10.3390/M555

$$$$

File : molbank-2007-M555-s004-mod.mol

 19 20  0  0  0  0  0  0  0  0999 V2000
   -0.0159    1.3242    0.0093 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1282   -0.6980   -0.0125 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3039   -0.0764   -0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3221    1.3335   -0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1078    2.0225    0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6058   -0.4960   -0.0354 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4486    0.5869   -0.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7329    1.7221   -0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4962   -3.8538   -1.4975 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0526   -2.4136   -1.4862 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0371   -1.8960   -0.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7717   -4.4092   -0.4605 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0732    3.7581    0.0114 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5853   -4.5195   -2.6597 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0595   -6.4920   -4.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0193   -5.9036   -2.5950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5304   -0.8736    0.0126 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6833    0.5217    0.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
 10 11  1  0
 11 12  1  0
  7 12  1  0
 10 13  2  0
  6 14  1  0
 10 15  1  0
 15 17  1  0
 16 17  1  0
  2 18  1  0
 18 19  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  15  16  17
M  SBL   1  1  16
M  SMT   1 OC2H5
M  SBV   1 16   -6.5961    5.7234
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  18  19
M  SBL   2  1  19
M  SMT   2 SCH3
M  SBV   2 19   -6.9538    5.5172
M  END
>  <MOL_ID>
molbank-2007-M555-s004-mod

>  <DOI>
10.3390/M555

$$$$

File : molbank-2007-M555-s003.mol

 12 13  0  0  0  0  0  0  0  0999 V2000
   -0.9915    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9915   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2770   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4375   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4375    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2770    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2221   -1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7070   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2221    0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2770    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7070   -0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9925   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  6 10  1  0
  2 11  1  0
 11 12  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  11  12
M  SBL   1  1  12
M  SMT   1 SCH3
M  SBV   1 12   -7.2007    5.3006
M  END
>  <MOL_ID>
molbank-2007-M555-s003

>  <DOI>
10.3390/M555

$$$$

File : molbank-2007-M555-s003-mod.mol

 12 13  0  0  0  0  0  0  0  0999 V2000
   -0.0159    1.3242    0.0093 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1282   -0.6980   -0.0125 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3039   -0.0764   -0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3221    1.3335   -0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1078    2.0225    0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6058   -0.4960   -0.0354 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4486    0.5869   -0.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7329    1.7221   -0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0732    3.7581    0.0114 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5304   -0.8736    0.0126 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6833    0.5217    0.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  6 10  1  0
  2 11  1  0
 11 12  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  11  12
M  SBL   1  1  12
M  SMT   1 SCH3
M  SBV   1 12   -7.2007    5.3006
M  END
>  <MOL_ID>
molbank-2007-M555-s003-mod

>  <DOI>
10.3390/M555

$$$$

File : molbank-2007-M555-s002.mol

 19 21  0  0  0  0  0  0  0  0999 V2000
   -0.9166    1.0482    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9166    0.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2021   -0.1893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    0.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    1.0482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2021    1.4607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2970   -0.0317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7818    0.6357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2970    1.3031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2021    2.2856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2970   -0.8567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8845   -1.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0595   -1.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3530   -0.8567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5198   -0.4162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0675   -0.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7818   -0.8567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3530   -2.2856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2970   -2.2856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  6 10  1  0
  7 11  1  0
 14 15  1  0
 11 15  1  0
 14 16  1  0
 16 17  1  0
 13 18  1  0
 12 19  1  0
 14 13  1  1
 11 12  1  1
 13 12  1  0
M  END
>  <MOL_ID>
molbank-2007-M555-s002

>  <DOI>
10.3390/M555

$$$$

File : molbank-2007-M555-s002-mod.mol

 19 21  0  0  0  0  0  0  0  0999 V2000
   -0.0158    1.3169    0.0093 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1182   -0.6998   -0.0119 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3015   -0.0877   -0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3310    1.3189   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1141    2.0177    0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5996   -0.5184   -0.0343 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4508    0.5563   -0.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7427    1.6975   -0.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0907    3.4007    0.0090 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0188   -1.9221   -0.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1148   -2.4434   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3423   -3.3814   -1.4779 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8429   -3.3160   -0.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3570   -2.0513    0.4824 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3719   -3.3531    0.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8125   -3.3347    1.3824 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9581   -4.7156   -1.8161 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9349   -3.1695   -1.8465 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  6 10  1  0
  7 11  1  0
 14 15  1  0
 11 15  1  0
 14 16  1  0
 16 17  1  0
 13 18  1  0
 12 19  1  0
 14 13  1  0
 11 12  1  0
 13 12  1  0
M  END
>  <MOL_ID>
molbank-2007-M555-s002-mod

>  <DOI>
10.3390/M555

$$$$

File : molbank-2007-M554-s001.mol

 21 23  0  0  0  0  0  0  0  0999 V2000
   -2.5983    1.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5983    0.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8137    0.6615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3288    1.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8137    1.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3288   -0.0060    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5441    0.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5441    1.0740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1233   -0.2360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9483   -0.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3608   -0.9504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9483   -1.6649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3608   -2.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1858   -2.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5983   -1.6649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1858   -0.9504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1233   -1.6649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1233    1.5589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0371    2.3794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8770    1.2233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5444    1.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  1  1  0
  3  6  1  0
  6  7  1  0
  7  8  2  0
  8  4  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 12 17  1  0
  8 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  18  19  20  21
M  SBL   1  1  20
M  SMT   1 COOMe
M  SBV   1  20   -0.6674   -0.4849
M  END
>  <MOL_ID>
molbank-2007-M554-s001

>  <DOI>
10.3390/M554

$$$$

File : molbank-2007-M554-s001-mod.mol

 21 23  0  0  0  0  0  0  0  0999 V2000
   -0.0188    1.5375    0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3307   -0.3801    0.6463 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1625    0.6612    0.6474 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4863    1.8688   -0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0890   -1.7898    1.3905 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5673   -0.8946    1.6947 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4217    0.3929    1.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6731   -1.3908    2.2894 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6973   -2.6357    2.6905 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8998   -3.1753    3.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0267   -2.3591    3.5275 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1558   -2.8801    4.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1719   -4.1961    4.5589 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0627   -5.0059    4.3736 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9286   -4.5052    3.7734 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0101   -1.0668    3.1141 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4811    1.3995    1.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2937    1.5210    0.4377 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5552    2.1915    2.4238 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6307    3.1664    2.4580 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  1  1  0
  3  6  1  0
  6  7  1  0
  7  8  2  0
  8  4  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 12 17  1  0
  8 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  18  19  20  21
M  SBL   1  1  20
M  SMT   1 COOMe
M  SBV   1  20   -0.6674   -0.4849
M  END
>  <MOL_ID>
molbank-2007-M554-s001-mod

>  <DOI>
10.3390/M554

$$$$

File : molbank-2007-M553-s002.mol

 31 36  0  0  0  0  0  0  0  0999 V2000
   -3.0748   -1.2949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0748   -2.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3603   -2.5324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6458   -2.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6458   -1.2949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3603   -0.8824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612   -2.3748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3763   -1.7074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612   -1.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4487   -0.3255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3763   -0.3255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    0.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8612   -0.9929    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6458   -0.7380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6458    0.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8612    0.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3603   -1.1505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0748   -0.7380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0748    0.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3603    0.4995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4487    1.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    1.8179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6862    1.8179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0987    1.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6862    0.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3763    1.1035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7888    1.8179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3763    2.5324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4487    2.5324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0987   -0.3255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6138    1.8179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 11  2  0
 14 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 12 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 12  1  0
 21 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 22  1  0
 25 30  1  0
 27 31  2  0
M  END
>  <MOL_ID>
molbank-2007-M553-s002

>  <DOI>
10.3390/M553

$$$$

File : molbank-2007-M553-s002-mod.mol

 31 36  0  0  0  0  0  0  0  0999 V2000
   -0.0308    1.4181    0.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0235    0.0301    0.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1646   -0.6655   -0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3707    0.0276   -0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3579    1.4340   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1419    2.1188    0.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6895   -0.3659   -0.0693 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5033    0.7341   -0.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7615    1.8522   -0.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2752    3.2689   -0.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0246    3.5221    1.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2001    3.4765   -1.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0412    4.7100    1.9393 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8217    4.5937    3.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3151    3.2767    3.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7702    2.6138    1.9096 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708    5.4751    4.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9921    5.0501    5.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4764    3.7493    5.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1459    2.8671    4.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9579    2.8272   -2.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8313    3.0316   -3.4792 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9322    3.8841   -3.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1557    4.5159   -2.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2920    4.3212   -1.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8967    2.0037   -2.5319 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6486    1.3675   -3.6875 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4819    1.5259   -4.8139 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5663    2.3410   -4.7430 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5278    4.9566    0.1002 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6792    0.6343   -3.7649 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 11  2  0
 14 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 12 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 12  1  0
 21 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 22  1  0
 25 30  1  0
 27 31  2  0
M  END
>  <MOL_ID>
molbank-2007-M553-s002-mod

>  <DOI>
10.3390/M553

$$$$

File : molbank-2007-M553-s001.mol

 30 35  0  0  0  0  0  0  0  0999 V2000
   -2.9441   -1.2949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9441   -2.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2296   -2.5324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5151   -2.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5151   -1.2949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2296   -0.8824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7305   -2.3748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2456   -1.7074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7305   -1.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3180   -0.3255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5070   -0.3255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7305    0.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9919   -0.9929    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7766   -0.7380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7766    0.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9919    0.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4910   -1.1505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2055   -0.7380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2055    0.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4910    0.4995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3180    1.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7305    1.8179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5555    1.8179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9680    1.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5555    0.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9680    2.5324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7930    2.5324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2055    1.8179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7930    1.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9680   -0.3255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 11  2  0
 14 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 12 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 12  1  0
 23 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 25 30  2  0
M  END
>  <MOL_ID>
molbank-2007-M553-s001

>  <DOI>
10.3390/M553

$$$$

File : molbank-2007-M553-s001-mod.mol

 30 35  0  0  0  0  0  0  0  0999 V2000
   -0.1082    1.6087    0.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1631    0.2235   -0.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9924   -0.5219   -0.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2280    0.1174   -0.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2782    1.5212   -0.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0945    2.2571    0.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5274   -0.3323   -0.1930 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3894    0.7300   -0.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6987    1.8776   -0.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2752    3.2689   -0.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0443    3.4431    1.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2001    3.4765   -1.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1187    4.6045    1.9818 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9012    4.4138    3.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3355    3.0760    3.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7532    2.4803    1.8725 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2966    5.2423    4.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1053    4.7456    5.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5312    3.4245    5.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1546    2.5933    4.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5334    3.4462   -1.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4020    3.6241   -2.0180 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0058    3.8481   -3.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6354    3.9001   -3.5895 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6696    3.6994   -2.4919 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9344    4.0296   -4.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5046    4.2576   -5.5952 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1501    4.3086   -5.8921 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2134    4.1309   -4.8978 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4671    3.7328   -2.6897 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 11  2  0
 14 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 12 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 12  1  0
 23 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 25 30  2  0
M  END
>  <MOL_ID>
molbank-2007-M553-s001-mod

>  <DOI>
10.3390/M553

$$$$

File : molbank-2007-M552-s001.mol

 14 15  0  0  0  0  0  0  0  0999 V2000
   -1.9138   -0.3791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9138   -1.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1993   -1.6166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4848   -1.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4848   -0.3791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1993    0.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2998   -1.4590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7847   -0.7916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2998   -0.1242    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6097   -0.7916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5547    0.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3617    0.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9138    0.2189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6167    1.6166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  8 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
M  END
>  <MOL_ID>
molbank-2007-M552-s001

>  <DOI>
10.3390/M552

$$$$

File : molbank-2007-M552-s001-mod.mol

 14 15  0  0  0  0  0  0  0  0999 V2000
   -0.0167    1.3794    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2041   -0.6851   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3975    0.0193   -0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3775    1.4141   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1681    2.0904    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6975   -0.3645   -0.0353 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4794    0.7265   -0.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7081    1.8317   -0.0237 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6953    0.7190   -0.0487 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1810    3.2183   -0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3306    3.7014   -1.4399 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0691    2.9637   -2.3595 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8065    5.1052   -1.7119 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  8 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
M  END
>  <MOL_ID>
molbank-2007-M552-s001-mod

>  <DOI>
10.3390/M552

$$$$

File : molbank-2007-M551-s004.mol

 17 18  0  0  0  0  0  0  0  0999 V2000
    0.8892    0.4636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8909    1.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5311    1.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5328    0.4679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1817    0.0493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5311   -1.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5319   -2.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1825   -2.4303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8969   -2.0169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8943   -1.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1808   -0.7793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1113    1.8768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4764    1.8690    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.1825   -3.2554    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8960    2.6717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4764    3.2554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1003    2.8818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  1  5  1  0
  2  3  1  0
  2 13  1  0
  3  4  2  0
  3 12  1  0
  4  5  1  0
  5 11  1  0
  6  7  2  0
  6 11  1  0
  7  8  1  0
  8  9  2  0
  8 14  1  0
  9 10  1  0
 10 11  2  0
 12 15  1  0
 15 16  1  0
 15 17  2  0
M  END
>  <MOL_ID>
molbank-2007-M551-s004

>  <DOI>
10.3390/M551

$$$$

File : molbank-2007-M551-s004-mod.mol

 17 18  0  0  0  0  0  0  0  0999 V2000
   -0.0163    1.3489    0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3436   -0.4177   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1030    0.6516   -0.0145 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2722    1.7794   -0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0510    3.4157   -0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4652    4.7331   -0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5308    5.7535    0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1793    5.4571    0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7596    4.1413    0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6953    3.1155    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7805   -1.7053   -0.0237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5116   -1.1374    0.0104 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.1017    7.5562    0.0097 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.1089   -1.8981   -0.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6671   -3.2979   -0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8571   -0.9494   -0.0400 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  1  5  1  0
  2  3  1  0
  2 13  1  0
  3  4  2  0
  3 12  1  0
  4  5  1  0
  5 11  1  0
  6  7  2  0
  6 11  1  0
  7  8  1  0
  8  9  2  0
  8 14  1  0
  9 10  1  0
 10 11  2  0
 12 15  1  0
 15 16  1  0
 15 17  2  0
M  END
>  <MOL_ID>
molbank-2007-M551-s004-mod

>  <DOI>
10.3390/M551

$$$$

File : molbank-2007-M551-s003.mol

 16 17  0  0  0  0  0  0  0  0999 V2000
    0.8892    0.0510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8909    0.8753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5311    0.8796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5328    0.0554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1817   -0.3633    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5311   -1.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5319   -2.4303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1825   -2.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8969   -2.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8943   -1.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1808   -1.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1113    1.4643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4764    1.4565    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8960    2.2591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4764    2.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1003    2.4693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  1  5  1  0
  2  3  1  0
  2 13  1  0
  3  4  2  0
  3 12  1  0
  4  5  1  0
  5 11  1  0
  6  7  2  0
  6 11  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 12 14  1  0
 14 15  1  0
 14 16  2  0
M  END
>  <MOL_ID>
molbank-2007-M551-s003

>  <DOI>
10.3390/M551

$$$$

File : molbank-2007-M551-s003-mod.mol

 16 17  0  0  0  0  0  0  0  0999 V2000
   -0.0163    1.3488    0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3436   -0.4177   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1030    0.6516   -0.0145 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2722    1.7794   -0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0509    3.4156   -0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4648    4.7333   -0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5307    5.7529    0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1800    5.4569    0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7598    4.1412    0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6953    3.1152    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7805   -1.7054   -0.0234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5116   -1.1374    0.0113 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.1089   -1.8982   -0.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6671   -3.2979   -0.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8571   -0.9494   -0.0400 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  1  5  1  0
  2  3  1  0
  2 13  1  0
  3  4  2  0
  3 12  1  0
  4  5  1  0
  5 11  1  0
  6  7  2  0
  6 11  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 12 14  1  0
 14 15  1  0
 14 16  2  0
M  END
>  <MOL_ID>
molbank-2007-M551-s003-mod

>  <DOI>
10.3390/M551

$$$$

File : molbank-2007-M551-s002.mol

 14 15  0  0  0  0  0  0  0  0999 V2000
    0.7066    1.1528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7084    1.9771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7136    1.9814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7153    1.1572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0009    0.7385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7136   -0.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -1.3285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.7411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -1.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7118   -0.4983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0017   -0.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2939    2.5661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2939    2.5583    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0004   -2.5661    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  1  5  1  0
  2  3  1  0
  2 13  1  0
  3  4  2  0
  3 12  1  0
  4  5  1  0
  5 11  1  0
  6  7  2  0
  6 11  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  8 14  1  0
M  END
>  <MOL_ID>
molbank-2007-M551-s002

>  <DOI>
10.3390/M551

$$$$

File : molbank-2007-M551-s002-mod.mol

 14 15  0  0  0  0  0  0  0  0999 V2000
   -0.0163    1.3490    0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3436   -0.4176   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1029    0.6515   -0.0145 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2722    1.7794   -0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0511    3.4155   -0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4654    4.7329   -0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5311    5.7533    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1796    5.4570    0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7598    4.1413    0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6954    3.1154    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7805   -1.7052   -0.0234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5116   -1.1375    0.0104 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.1022    7.5560    0.0123 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  1  5  1  0
  2  3  1  0
  2 13  1  0
  3  4  2  0
  3 12  1  0
  4  5  1  0
  5 11  1  0
  6  7  2  0
  6 11  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  8 14  1  0
M  END
>  <MOL_ID>
molbank-2007-M551-s002-mod

>  <DOI>
10.3390/M551

$$$$

File : molbank-2007-M551-s001.mol

 13 14  0  0  0  0  0  0  0  0999 V2000
    0.7066    0.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7084    1.5646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7136    1.5689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7153    0.7447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0009    0.3260    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7136   -0.9133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -1.7410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.1536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -1.7402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7118   -0.9108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0017   -0.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2939    2.1536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2939    2.1458    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  1  5  1  0
  2  3  1  0
  2 13  1  0
  3  4  2  0
  3 12  1  0
  4  5  1  0
  5 11  1  0
  6  7  2  0
  6 11  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
M  END
>  <MOL_ID>
molbank-2007-M551-s001

>  <DOI>
10.3390/M551

$$$$

File : molbank-2007-M551-s001-mod.mol

 13 14  0  0  0  0  0  0  0  0999 V2000
   -0.0163    1.3489    0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3436   -0.4176   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1029    0.6515   -0.0145 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2722    1.7794   -0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0510    3.4154   -0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4650    4.7331   -0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5310    5.7527    0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1803    5.4568    0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7600    4.1412    0.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6954    3.1151    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7805   -1.7052   -0.0234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5116   -1.1375    0.0109 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  1  5  1  0
  2  3  1  0
  2 13  1  0
  3  4  2  0
  3 12  1  0
  4  5  1  0
  5 11  1  0
  6  7  2  0
  6 11  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
M  END
>  <MOL_ID>
molbank-2007-M551-s001-mod

>  <DOI>
10.3390/M551

$$$$

File : molbank-2007-M550-s001.mol

 12 12  0  0  0  0  0  0  0  0999 V2000
   -2.2993    0.4197    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3032   -0.4048    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5906   -0.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1624   -0.8285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5826    0.8285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8711    0.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8751   -0.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1544    0.8205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2413   -0.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0659   -0.1099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4786    0.6047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3032    0.6047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  5  1  0
  2  3  1  0
  3  7  1  0
  4  7  1  0
  4  9  1  0
  5  6  1  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  3  0
M  END
>  <MOL_ID>
molbank-2007-M550-s001

>  <DOI>
10.3390/M550

$$$$

File : molbank-2007-M550-s001-mod.mol

 12 12  0  0  0  0  0  0  0  0999 V2000
   -0.0257    2.0413    0.0133 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8737   -0.3861   -1.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7319   -0.6797   -0.0421 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6979    2.5972   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4298    2.0746    1.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0326   -1.3498   -1.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6338    1.3749    0.7414 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5686    0.3389   -0.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4330    0.3352   -1.1025 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3241    1.3479   -1.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0711    2.1969   -1.3393 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  5  1  0
  2  3  1  0
  3  7  1  0
  4  7  1  0
  4  9  1  0
  5  6  1  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  3  0
M  END
>  <MOL_ID>
molbank-2007-M550-s001-mod

>  <DOI>
10.3390/M550

$$$$

File : molbank-2007-M549-s001.mol

 24 26  0  0  0  0  0  0  0  0999 V2000
   -0.7145    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.6188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.6188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  3  8  1  0
  8  9  1  0
  8 10  1  0
  5 11  1  0
 11 12  1  0
  1 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 14  1  0
 12 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 12  1  0
M  END
>  <MOL_ID>
molbank-2007-M549-s001

>  <DOI>
10.3390/M549

$$$$

File : molbank-2007-M549-s001-mod.mol

 24 26  0  0  0  0  0  0  0  0999 V2000
   -0.0167    1.3772    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2080   -0.6802   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3980    0.0239   -0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3846    1.4052   -0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1759    2.0860    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1601    3.4449    0.0095 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2256   -2.1871   -0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9405   -2.6823   -1.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9648   -2.6949    1.2187 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6820    2.1720   -0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    2.6204    1.3438 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3315    2.1135    0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6476    2.5700   -1.3402 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0239    3.0812   -1.4178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2908    3.6000   -2.8332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0494    2.5500   -3.7738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7183    2.0291   -3.7260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4355    1.4944   -2.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3577    3.1625    1.4215 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6188    3.6714    2.8417 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4059    2.6056    3.7712 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0871    2.0545    3.7231 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8105    1.5292    2.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  3  8  1  0
  8  9  1  0
  8 10  1  0
  5 11  1  0
 11 12  1  0
  1 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 14  1  0
 12 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 12  1  0
M  END
>  <MOL_ID>
molbank-2007-M549-s001-mod

>  <DOI>
10.3390/M549

$$$$

File : molbank-2007-M548-s001.mol

 15 16  0  0  0  0  0  0  0  0999 V2000
   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  3  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
M  END
>  <MOL_ID>
molbank-2007-M548-s001

>  <DOI>
10.3390/M548

$$$$

File : molbank-2007-M548-s001-mod.mol

 15 16  0  0  0  0  0  0  0  0999 V2000
   -0.0167    1.3770    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2090   -0.6805   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3991    0.0245   -0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3848    1.4061   -0.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1759    2.0860    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1597    3.4451    0.0095 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2317   -2.5713   -0.0235 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.6816    2.1736   -0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9923    2.6222    1.3449 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3512    3.1631    1.4229 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5024    4.0102    2.6909 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2367    2.9384    4.1364 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6539    2.1410    3.7267 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7572    1.5512    2.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  3  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
M  END
>  <MOL_ID>
molbank-2007-M548-s001-mod

>  <DOI>
10.3390/M548

$$$$

File : molbank-2007-M547-s001.mol

 16 17  0  0  0  0  0  0  0  0999 V2000
   -2.1434    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.6188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.2062    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  3  8  1  0
  8  9  1  0
  5 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 11  1  0
M  END
>  <MOL_ID>
molbank-2007-M547-s001

>  <DOI>
10.3390/M547

$$$$

File : molbank-2007-M547-s001-mod.mol

 16 17  0  0  0  0  0  0  0  0999 V2000
    1.2093   -0.6332   -0.5440 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0543   -0.0893   -0.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0697    1.1935    0.5105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.9298    0.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4003    1.3855   -0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3849    0.1031   -0.5450 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5224   -0.4327   -1.0629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0677    1.7291    1.0288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2414    0.9147    0.9969 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6774    2.1857   -0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9622    2.6508   -1.3830 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1504    3.5068   -1.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6834    3.6154   -2.8410 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4046    4.3924   -3.8754 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9449    3.3762   -3.4943 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7889    3.3005   -1.9717 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  3  8  1  0
  8  9  1  0
  5 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 11  1  0
M  END
>  <MOL_ID>
molbank-2007-M547-s001-mod

>  <DOI>
10.3390/M547

$$$$

File : molbank-2007-M546-s001.mol

 17 17  0  0  0  0  0  0  0  0999 V2000
   -2.1389    0.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1400   -0.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4252   -1.2312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7088   -0.8179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7116    0.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4270    0.4218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0063   -1.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0076   -2.0543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7202   -0.8157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0013    0.4278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0018    1.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7111    1.6680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7178    1.6626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4271    1.2582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1400    1.6734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4302    0.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2106    2.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  2  0
  7  9  1  0
  5 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
M  END
>  <MOL_ID>
molbank-2007-M546-s001

>  <DOI>
10.3390/M546

$$$$

File : molbank-2007-M546-s001-mod.mol

 17 17  0  0  0  0  0  0  0  0999 V2000
    0.0182    1.1650   -0.6036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0236   -0.0740    0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0462   -0.5856    0.5858 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2099    0.0555    0.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3283    1.3108   -0.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2056    1.8734   -0.6306 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3858   -0.5589    1.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4716   -0.0192    1.1613 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2543   -1.7179    1.9098 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5462    1.9857   -0.0246 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5716    3.3302    0.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7401    3.9902   -0.0418 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5401    3.9465    0.2465 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6922    5.4374    0.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1243    5.8283    1.4322 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1046    6.0069   -0.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7971    6.0020   -1.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  2  0
  7  9  1  0
  5 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
M  END
>  <MOL_ID>
molbank-2007-M546-s001-mod

>  <DOI>
10.3390/M546

$$$$

File : molbank-2009-M591-s001.mol

 35 36  0  0  0  0  0  0  0  0999 V2000
  341.2516  368.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  326.5279  360.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  326.5279  343.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  341.2516  334.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  355.9735  343.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  341.2516  317.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  355.9735  360.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  350.3788  312.2300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  326.5279  309.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  326.5279  292.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  311.8058  283.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  311.8058  266.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  326.5279  258.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  341.2516  266.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  341.2516  283.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  326.5279  241.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  311.8058  232.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  311.8058  215.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  297.0839  241.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  297.0839  207.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  297.0839  190.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  282.3618  181.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  282.3618  164.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  267.6382  156.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  267.6382  139.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  252.9162  130.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  252.9162  113.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  238.1942  105.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  238.1942   88.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  223.4722   79.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  223.4722   62.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  208.7484   54.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  208.7484   37.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  194.0264   28.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  194.0264   11.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  1  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
 10 15  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  9 10  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 20  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 23 24  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 27 28  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2009-M591-s001

>  <DOI>
10.3390/M591

$$$$

File : molbank-2009-M591-s001-mod.mol

 35 36  0  0  0  0  0  0  0  0999 V2000
    0.5399    2.5204   -1.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2472    2.5458   -2.2631 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4952    1.9529   -2.3218 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9967    1.3445   -1.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2188    1.3625   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3197    0.6976   -1.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0359    1.9408    0.0024 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9128    0.6890   -2.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7745    0.1359   -0.0838 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0036   -0.4650   -0.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3718   -1.2983   -1.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6131   -1.8971   -1.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4975   -1.6732   -0.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1359   -0.8457    0.9503 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8966   -0.2427    0.9624 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7204   -2.2661   -0.1123 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5983   -1.8407   -1.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9253   -2.5379   -1.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3245   -0.8988   -1.7404 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7302   -1.8608   -2.3012 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0774   -2.5686   -2.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8823   -1.8915   -3.5700 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2295   -2.5993   -3.7277 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0344   -1.9222   -4.8388 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3816   -2.6301   -4.9964 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1865   -1.9530   -6.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5338   -2.6608   -6.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3387   -1.9837   -7.3763 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6859   -2.6915   -7.5340 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4908   -2.0144   -8.6451 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8380   -2.7223   -8.8028 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6429   -2.0452   -9.9139 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9901   -2.7530  -10.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7950   -2.0759  -11.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1423   -2.7838  -11.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  1  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
 10 15  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  9 10  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 20  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 23 24  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 27 28  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2009-M591-s001-mod

>  <DOI>
10.3390/M591

$$$$

File : molbank-2007-M545-s001.mol

 18 18  0  0  0  0  0  0  0  0999 V2000
   -1.7862   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  7  9  2  0
  8 10  1  0
  5 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
M  END
>  <MOL_ID>
molbank-2007-M545-s001

>  <DOI>
10.3390/M545

$$$$

File : molbank-2007-M545-s001-mod.mol

 18 18  0  0  0  0  0  0  0  0999 V2000
    0.0184    1.1649   -0.6039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0236   -0.0738    0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0459   -0.5852    0.5865 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2097    0.0558    0.5874 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3284    1.3108   -0.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2059    1.8732   -0.6309 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3852   -0.5582    1.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2533   -1.7168    1.9121 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4711   -0.0187    1.1630 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4510   -2.2624    2.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5463    1.9856   -0.0244 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5719    3.3300    0.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5404    3.9465    0.2458 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7404    3.9900   -0.0420 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6926    5.4372    0.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1245    5.8285    1.4313 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1051    6.0065   -0.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7978    6.0015   -1.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  7  9  2  0
  8 10  1  0
  5 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
M  END
>  <MOL_ID>
molbank-2007-M545-s001-mod

>  <DOI>
10.3390/M545

$$$$

File : molbank-2007-M544-s001.mol

 44 47  0  0  0  0  0  0  0  0999 V2000
   -3.8481    1.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0231    1.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6106    1.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0231    2.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8481    2.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2606    1.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7856    1.7580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2023    1.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2023    0.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3773    0.3496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3773    1.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7856   -0.2338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2061    1.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0030    1.5444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5863    2.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3728    2.9247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5759    3.1382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0074    2.5549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2165    0.7476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3832    1.9143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2061   -0.2338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9666    2.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5218   -0.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3404   -0.8928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0972   -1.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7816   -0.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9630   -0.5620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1961    0.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0211    0.2520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0252    1.6810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4356    0.9653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2606    0.9629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1074   -1.7093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3429   -2.4272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5179   -2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1034   -3.1382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3404   -1.7178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7693   -1.7178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0548   -2.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0548   -2.9553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6757   -1.8094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6945   -0.8075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4743   -1.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0528   -2.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  3  7  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  8  1  0
  8  7  1  1
  9 12  2  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 14 19  1  0
 20 15  1  0
 10 21  1  0
 20 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 21  1  0
 26 28  1  0
 13 11  1  1
 28 29  1  0
 29 31  1  0
 30 31  2  0
 31 32  1  0
 23 33  1  0
 33 35  1  0
 34 35  2  0
 35 36  1  0
 24 37  1  0
 37 39  1  0
 38 39  2  0
 39 40  1  0
 25 41  1  0
 41 43  1  0
 42 43  2  0
 43 44  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  29  30  31  32
M  SBL   1  1  32
M  SMT   1 OAc
M  SBV   1  32   -0.8250    0.0024
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  4  33  34  35  36
M  SBL   2  1  36
M  SMT   2 ^OAc
M  SBV   2  36    0.4145    0.7133
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  4  37  38  39  40
M  SBL   3  1  40
M  SMT   3 OAc
M  SBV   3  40    0.0000    0.8250
M  STY  1   4 SUP
M  SLB  1   4   4
M  SAL   4  4  41  42  43  44
M  SBL   4  1  44
M  SMT   4 OAc
M  SBV   4  44   -0.5785    0.5882
M  END
>  <MOL_ID>
molbank-2007-M544-s001

>  <DOI>
10.3390/M544

$$$$

File : molbank-2007-M544-s001-mod.mol

 44 47  0  0  0  0  0  0  0  0999 V2000
    4.4408    0.8649    0.8757 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8484   -0.3317    0.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9369   -0.3704   -0.5239 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6228    0.7934   -1.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2179    1.9875   -0.8523 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1261    2.0233    0.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3531   -1.5464   -0.8747 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6346   -2.6810   -0.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8756   -3.4295   -0.4744 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0986   -4.4913   -0.7806 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7999   -3.9134   -0.4159 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0622   -3.1830   -0.5196 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1390   -4.5789    0.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2377   -4.5249    0.9076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8445   -5.1358    2.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0689   -5.7951    2.9409 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3049   -5.8452    2.7912 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9073   -5.2386    1.7052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9947   -3.8761   -0.0173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1956   -5.0852    2.1473 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4453   -5.8115   -1.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7490   -5.7342    3.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4314   -6.2109   -2.3879 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5047   -5.2096   -3.5448 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9383   -5.1719   -4.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8940   -4.8126   -2.9422 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7532   -5.7655   -1.8866 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3343   -4.8317   -3.4581 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2300   -4.3768   -2.4097 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9240   -4.6660   -3.7989 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5392   -4.3342   -2.7027 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5291   -3.8725   -1.6644 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7426   -7.5419   -2.8778 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5909   -7.8433   -3.2813 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7141   -8.2878   -3.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9601   -9.6797   -3.8333 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5996   -5.6224   -4.6025 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3405   -3.4956   -5.1440 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0630   -4.6518   -5.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1146   -5.0042   -6.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2900   -6.4750   -4.6184 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6338   -5.4677   -6.0548 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1714   -6.5002   -5.6304 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5844   -7.8164   -6.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  3  7  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  8  1  0
  8  7  1  0
  9 12  2  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 14 19  1  0
 20 15  1  0
 10 21  1  0
 20 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 21  1  0
 26 28  1  0
 13 11  1  0
 28 29  1  0
 29 31  1  0
 30 31  2  0
 31 32  1  0
 23 33  1  0
 33 35  1  0
 34 35  2  0
 35 36  1  0
 24 37  1  0
 37 39  1  0
 38 39  2  0
 39 40  1  0
 25 41  1  0
 41 43  1  0
 42 43  2  0
 43 44  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  29  30  31  32
M  SBL   1  1  32
M  SMT   1 OAc
M  SBV   1  32   -0.8250    0.0024
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  4  33  34  35  36
M  SBL   2  1  36
M  SMT   2 ^OAc
M  SBV   2  36    0.4145    0.7133
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  4  37  38  39  40
M  SBL   3  1  40
M  SMT   3 OAc
M  SBV   3  40    0.0000    0.8250
M  STY  1   4 SUP
M  SLB  1   4   4
M  SAL   4  4  41  42  43  44
M  SBL   4  1  44
M  SMT   4 OAc
M  SBV   4  44   -0.5785    0.5882
M  END
>  <MOL_ID>
molbank-2007-M544-s001-mod

>  <DOI>
10.3390/M544

$$$$

File : molbank-2007-M543-s001.mol

 12 13  0  0  0  0  0  0  0  0999 V2000
   -1.7866   -0.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7878   -0.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0730   -1.2415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0748    0.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3594    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3586   -0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3567   -1.2354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0669    0.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3511    0.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3467    1.2415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7878   -1.2304    0.0000 Se  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
  8 12  1  0
M  END
>  <MOL_ID>
molbank-2007-M543-s001

>  <DOI>
10.3390/M543

$$$$

File : molbank-2007-M543-s001-mod.mol

 12 13  0  0  0  0  0  0  0  0999 V2000
   -0.0168    1.3889    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1773   -0.6905   -0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1424    2.1034    0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3733    1.4285   -0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3950    0.0115   -0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5646   -0.6357   -0.0338 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7030    0.0142   -0.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7524    1.4067   -0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5939    2.1298   -0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6215    3.6365   -0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3802   -0.9998   -0.0601 Se  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
  8 12  1  0
M  END
>  <MOL_ID>
molbank-2007-M543-s001-mod

>  <DOI>
10.3390/M543

$$$$

File : molbank-2007-M542-s002.mol

 29 32  0  0  0  0  0  0  0  0999 V2000
   -3.3737    2.2924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7904    1.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3837    0.8681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5603    0.8632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1454    1.5783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5546    2.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3204    1.5768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9092    0.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1259    0.0683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3294   -0.1466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1144    0.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8417   -0.3418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6001    1.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0818   -0.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3145    0.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0290    1.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9068   -0.8633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3180   -1.5785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430   -1.5800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7418    0.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4559    1.0601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4565    1.8860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7370    2.2984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0259    1.8844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5514   -2.2950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3728   -2.2984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7904   -1.5865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3805   -0.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5529   -0.8644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  8  7  1  1
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  8  1  0
  9 12  2  0
 11 13  1  1
 10 14  1  0
 13 15  2  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 16 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 16  1  0
 19 25  1  0
 19 29  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
M  END
>  <MOL_ID>
molbank-2007-M542-s002

>  <DOI>
10.3390/M542

$$$$

File : molbank-2007-M542-s002-mod.mol

 29 32  0  0  0  0  0  0  0  0999 V2000
    1.4661   -0.8979   -0.5210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3174   -0.2967   -1.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2581    1.0781   -1.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3469    1.8547   -0.7895 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    1.2540   -0.3069 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5577   -0.1257   -0.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5731    2.0157    0.0339 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4058    3.4338   -0.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6763    4.0127   -1.3895 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7325    4.6757   -0.8703 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6139    4.2075    0.5155 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1648    3.9212   -2.4853 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7536    3.3322    0.9695 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6982    5.5817   -1.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5432    3.7311    1.9567 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6650    2.8755    2.3977 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2407    7.0287   -1.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2493    7.9749   -1.9568 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8101    9.3642   -1.7698 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4980    3.2925    3.4365 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5434    2.4892    3.8433 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7667    1.2728    3.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9448    0.8537    2.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8919    1.6447    1.7807 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8626   10.3082   -2.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3428   11.7400   -2.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9194   11.9451   -0.6677 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8944   11.0430   -0.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3995    9.6042   -0.3787 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  8  7  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  8  1  0
  9 12  2  0
 11 13  1  0
 10 14  1  0
 13 15  2  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 16 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 16  1  0
 19 25  1  0
 19 29  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
M  END
>  <MOL_ID>
molbank-2007-M542-s002-mod

>  <DOI>
10.3390/M542

$$$$

File : molbank-2007-M542-s001.mol

 19 20  0  0  0  0  0  0  0  0999 V2000
   -4.2833    0.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2843   -0.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5677   -0.8394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8500   -0.4255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8530    0.4064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5697    0.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1394    0.8204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4257    0.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7111    0.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0025    0.4155    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7171    0.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4308    0.4194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1454    0.8334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8590    0.4245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8600   -0.4004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5696   -0.8093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2843   -0.3984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2832    0.4255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5686    0.8394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  1  6  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 19  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
M  END
>  <MOL_ID>
molbank-2007-M542-s001

>  <DOI>
10.3390/M542

$$$$

File : molbank-2007-M542-s001-mod.mol

 19 20  0  0  0  0  0  0  0  0999 V2000
   -0.0167    1.3798    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2058   -0.6869   -0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3968    0.0081   -0.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3861    1.4063   -0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1659    2.0889    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6531    2.1559   -0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6389    3.5039   -0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8974    4.2484   -0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8837    5.5467   -0.0149 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1445    6.2926   -0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2613    7.0835   -1.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5781    7.8625   -1.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6903    8.6219   -2.5874 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8188    9.5626   -2.5339 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9355   10.2882   -3.8770 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6980   10.9432   -4.1683 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5775   10.0565   -4.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4369    9.3286   -2.8890 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  1  6  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 19  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
M  END
>  <MOL_ID>
molbank-2007-M542-s001-mod

>  <DOI>
10.3390/M542

$$$$

File : molbank-2007-M541-s001.mol

 16 18  0  0  0  0  0  0  0  0999 V2000
   -0.9920   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9920   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2775   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4369   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4369   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2775   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2775    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4369    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4369    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2775    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9920    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9920    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7065    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216    0.5701    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7065    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216    1.9049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 11 13  1  0
  8 14  2  0
 14 15  1  0
 15 16  2  0
 16  9  1  0
M  END
>  <MOL_ID>
molbank-2007-M541-s001

>  <DOI>
10.3390/M541

$$$$

File : molbank-2007-M541-s001-mod.mol

 16 18  0  0  0  0  0  0  0  0999 V2000
   -0.0167    1.3767    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2081   -0.6808   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3990    0.0222   -0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3877    1.4030   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1779    2.0861    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1627    3.4842    0.0097 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0273    4.1978    0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0445    5.5390   -0.2032 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1538    6.3188   -0.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3756    5.4852   -0.2102 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3525    4.2335    0.0083 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7124    6.1803   -0.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2562    3.8249    0.2322 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0494    4.8390    0.1569 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3811    5.9165   -0.1041 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 11 13  1  0
  8 14  2  0
 14 15  1  0
 15 16  2  0
 16  9  1  0
M  END
>  <MOL_ID>
molbank-2007-M541-s001-mod

>  <DOI>
10.3390/M541

$$$$

File : molbank-2007-M540-s001.mol

 21 24  0  0  0  0  0  0  0  0999 V2000
   -3.4150    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4150   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7005   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9861   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9861    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7005    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2716   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5571   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5571    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2716    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1573   -1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8718   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6255   -1.1606    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1775   -0.5475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7650    0.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9580   -0.0045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0025   -0.5475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4150    0.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0025    0.8815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1775    0.8815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2716    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 12  2  0
 14 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 10 21  1  0
M  END
>  <MOL_ID>
molbank-2007-M540-s001

>  <DOI>
10.3390/M540

$$$$

File : molbank-2007-M540-s001-mod.mol

 21 24  0  0  0  0  0  0  0  0999 V2000
   -0.0168    1.3882    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1783   -0.6901   -0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3952    0.0123   -0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3734    1.4286   -0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1433    2.1028    0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5650   -0.6368   -0.0339 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7090    0.0166   -0.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7534    1.4183   -0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5946    2.1340   -0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2186   -0.8919   -0.0582 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5859   -2.5364   -0.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3475   -3.6705   -0.0722 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4783   -4.7486   -0.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1827   -4.2060   -0.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3152   -2.8541   -0.0450 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6527   -6.1243   -0.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5521   -6.9561   -0.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2705   -6.4256   -0.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0785   -5.0624   -0.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6168    3.6408   -0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 12  2  0
 14 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 10 21  1  0
M  END
>  <MOL_ID>
molbank-2007-M540-s001-mod

>  <DOI>
10.3390/M540

$$$$

File : molbank-2007-M539-s001.mol

 34 39  0  0  0  0  0  0  0  0999 V2000
   -3.0162    0.3595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1912    0.3595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7787    1.0740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1912    1.7885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0162    1.7885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4287    1.0740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9537    1.0740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3703    0.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3703   -0.3343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4547   -0.3343    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4547    0.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9537   -0.9177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0380    1.0740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8349    0.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4183    1.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2048    2.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4079    2.4543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8245    1.8709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1943    3.2512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3975    3.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1859    2.8813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0276    2.0844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0484    0.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8453   -0.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4287    0.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    1.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0380   -0.9177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8245   -1.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4079   -2.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2048   -2.0844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4183   -1.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8349   -0.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7881   -2.6678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5746   -3.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  3  7  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  8  1  0
  8  7  1  1
  9 12  2  0
 11 13  1  6
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 18  1  0
 14 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 15  1  0
 10 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
 30 33  1  0
 33 34  1  0
M  END
>  <MOL_ID>
molbank-2007-M539-s001

>  <DOI>
10.3390/M539

$$$$

File : molbank-2007-M539-s001-mod.mol

 34 39  0  0  0  0  0  0  0  0999 V2000
    1.7742    1.3509   -0.7084 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9576   -0.0024   -0.5004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9022   -0.7834   -0.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3350   -0.2028    0.1861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5133    1.1510   -0.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5401    1.9271   -0.4703 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0800   -2.1151    0.1528 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4065   -2.6238   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7298   -3.0268   -1.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8411   -4.3066   -1.0016 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5449   -4.0905    0.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8413   -2.4490   -2.4798 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7079   -4.3605    1.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9874   -3.9262    0.9976 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1190   -4.1884    1.8927 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9217   -4.8727    3.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6421   -5.3062    3.4324 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5098   -5.0409    2.5390 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4063   -6.0016    4.6381 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1475   -6.4094    4.9408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0707   -6.1599    4.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2273   -5.4939    2.9167 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2231   -3.2300   -0.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4817   -2.8214   -0.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5585   -3.0709    0.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4014   -3.7347    1.5154 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1450   -5.4784   -1.7071 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3904   -5.4231   -3.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6903   -6.5782   -3.7673 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7460   -7.7938   -3.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5006   -7.8498   -1.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2066   -6.6946   -1.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0410   -8.9309   -3.7859 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0814  -10.1472   -3.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  3  7  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  8  1  0
  8  7  1  0
  9 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 18  1  0
 14 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 15  1  0
 10 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
 30 33  1  0
 33 34  1  0
M  END
>  <MOL_ID>
molbank-2007-M539-s001-mod

>  <DOI>
10.3390/M539

$$$$

File : molbank-2007-M538-s001.mol

 32 37  0  0  0  0  0  0  0  0999 V2000
   -3.0162   -0.3175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1912   -0.3175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7787    0.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1912    1.1115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0162    1.1115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4287    0.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9537    0.3970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3703   -0.1864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3703   -1.0114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4547   -1.0114    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4547   -0.1864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9537   -1.5947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0380   -1.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0380    0.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8349    0.1835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4183    0.7669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2048    1.5637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4079    1.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8245    1.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1943    2.5742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3975    2.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1859    2.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0276    1.4074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0484   -0.6134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8453   -0.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4287   -0.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    0.5533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3236   -2.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1239   -2.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7104   -2.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250   -2.3752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6246   -2.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  3  7  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  8  1  0
  8  7  1  1
  9 12  2  0
 10 13  1  0
 11 14  1  6
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 19  1  0
 15 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 16  1  0
 13 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 13  1  0
M  END
>  <MOL_ID>
molbank-2007-M538-s001

>  <DOI>
10.3390/M538

$$$$

File : molbank-2007-M538-s001-mod.mol

 32 37  0  0  0  0  0  0  0  0999 V2000
    1.8827    1.3341   -0.8494 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0386   -0.0169   -0.6064 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9698   -0.7628   -0.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2533   -0.1497    0.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4040    1.2015   -0.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6627    1.9428   -0.6196 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1205   -2.0921    0.1083 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4349   -2.6330   -0.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7403   -3.0808   -1.4483 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8272   -4.3510   -0.9970 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5449   -4.0905    0.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8570   -2.5343   -2.5247 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1140   -5.6021   -1.7032 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7079   -4.3605    1.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9874   -3.9262    0.9976 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1190   -4.1884    1.8927 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9217   -4.8727    3.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6421   -5.3062    3.4324 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5098   -5.0409    2.5390 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4063   -6.0016    4.6381 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1475   -6.4094    4.9408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0707   -6.1599    4.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2273   -5.4939    2.9167 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2231   -3.2300   -0.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4817   -2.8214   -0.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5585   -3.0709    0.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4014   -3.7347    1.5154 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0543   -5.8332   -2.7823 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3539   -7.1397   -3.5199 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7351   -7.0521   -4.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7949   -6.8211   -3.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4953   -5.5145   -2.3553 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  3  7  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  8  1  0
  8  7  1  0
  9 12  2  0
 10 13  1  0
 11 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 19  1  0
 15 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 16  1  0
 13 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 13  1  0
M  END
>  <MOL_ID>
molbank-2007-M538-s001-mod

>  <DOI>
10.3390/M538

$$$$

File : molbank-2007-M537-s002.mol

 18 19  0  0  0  0  0  0  0  0999 V2000
   -1.4045    1.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4045    0.2864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6900   -0.1261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0244    0.2864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0244    1.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6900    1.5239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8091    0.0314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2940    0.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8091    1.3663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1190    0.6989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0640    2.1509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5120    2.7640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0640   -0.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5120   -1.3663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7669   -2.1509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2950   -1.1948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2149   -2.7640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1190    1.5239    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  8 10  2  0
  9 11  2  0
 11 12  1  0
  7 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 15 17  1  0
  1 18  1  0
M  END
>  <MOL_ID>
molbank-2007-M537-s002

>  <DOI>
10.3390/M537

$$$$

File : molbank-2007-M537-s002-mod.mol

 18 19  0  0  0  0  0  0  0  0999 V2000
    0.0495    1.5047    0.9601 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1010    0.1846    1.3763 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3074   -0.4820    1.4520 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4872    0.1690    1.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4311    1.5042    0.6889 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2119    2.1676    0.6157 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8096   -0.2606    1.0955 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6386    0.7157    0.6886 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8264    1.9100    0.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8479    0.6283    0.5779 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2473    3.0798   -0.0232 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4242    4.0695   -0.1075 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2442   -1.6066    1.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2391   -2.4991    0.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6055   -3.7913    0.3746 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9054   -2.0546   -0.8152 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6009   -4.6003   -0.7261 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6138    2.3982    0.8557 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  8 10  2  0
  9 11  2  0
 11 12  1  0
  7 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 15 17  1  0
  1 18  1  0
M  END
>  <MOL_ID>
molbank-2007-M537-s002-mod

>  <DOI>
10.3390/M537

$$$$

File : molbank-2007-M537-s001.mol

 18 19  0  0  0  0  0  0  0  0999 V2000
   -1.4045    1.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4045    0.2864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6900   -0.1261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0244    0.2864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0244    1.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6900    1.5239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8091    0.0314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2940    0.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8091    1.3663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1190    0.6989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0640    2.1509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5120    2.7640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0640   -0.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5120   -1.3663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7669   -2.1509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2950   -1.1948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2149   -2.7640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1190    1.5239    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  8 10  2  0
  9 11  2  0
 11 12  1  0
  7 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 15 17  1  0
  1 18  1  0
M  END
>  <MOL_ID>
molbank-2007-M537-s001

>  <DOI>
10.3390/M537

$$$$

File : molbank-2007-M537-s001-mod.mol

 18 19  0  0  0  0  0  0  0  0999 V2000
    0.0482    1.5060    0.9586 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0990    0.1856    1.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3051   -0.4814    1.4510 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4854    0.1691    1.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4301    1.5043    0.6885 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2113    2.1683    0.6147 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8078   -0.2608    1.0970 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6375    0.7152    0.6909 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8258    1.9097    0.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8470    0.6277    0.5819 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2476    3.0796   -0.0208 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4248    4.0694   -0.1063 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2416   -1.6069    1.4791 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2378   -2.4995    0.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6037   -3.7918    0.3775 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9054   -2.0551   -0.8134 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6002   -4.6009   -0.7230 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4783    2.3271    0.8624 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  8 10  2  0
  9 11  2  0
 11 12  1  0
  7 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 15 17  1  0
  1 18  1  0
M  END
>  <MOL_ID>
molbank-2007-M537-s001-mod

>  <DOI>
10.3390/M537

$$$$

File : molbank-2007-M535-s001.mol

 25 28  0  0  0  0  0  0  0  0999 V2000
   -2.2962    0.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2962   -0.6698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5817   -1.0823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8672   -0.6698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8672    0.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5817    0.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0826   -0.9247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4023   -0.2573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0826    0.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2273   -0.2573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1723    1.1948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9793    1.3663    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2343    2.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1723   -1.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3797   -2.3224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1867   -2.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7387   -2.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4838   -3.5486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6768   -3.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1248   -3.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0412    2.3224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2962    3.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7441    3.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9372    3.5486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6822    2.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  8 10  2  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
  7 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 13 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 13  1  0
M  END
>  <MOL_ID>
molbank-2007-M535-s001

>  <DOI>
10.3390/M535

$$$$

File : molbank-2007-M535-s001-mod.mol

 25 28  0  0  0  0  0  0  0  0999 V2000
   -0.0167    1.3802    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1994   -0.6910   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4030    0.0049   -0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3795    1.4059   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1687    2.0885    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7229   -0.4312   -0.0357 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5815    0.6025   -0.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.8474   -0.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7964    0.5243   -0.0504 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2461    3.0804   -0.0222 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171    3.3009   -0.0331 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9966    4.6068   -0.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1266   -1.8394   -0.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2515   -2.3146   -1.4718 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4596   -2.2026   -2.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5741   -2.6385   -3.4412 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4808   -3.1868   -4.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2730   -3.2997   -3.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1596   -2.8678   -2.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1430    5.6192   -0.0179 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5556    6.8719   -0.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9034    7.1739   -0.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8315    6.1413   -0.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3685    4.8375   -0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  8 10  2  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
  7 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 13 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 13  1  0
M  END
>  <MOL_ID>
molbank-2007-M535-s001-mod

>  <DOI>
10.3390/M535

$$$$

File : molbank-2007-M534-s002.mol

 17 19  0  0  0  0  0  0  0  0999 V2000
   -1.4045    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4045   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6900   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0244   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0244    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6900    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8091   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2940    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8091    0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4765    0.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0640    1.4521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0640   -1.4521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6900    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1190    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1190   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6900   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1190    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  6 10  1  0
 10  3  1  0
  9 11  2  0
  7 12  2  0
  6 13  1  0
  1 14  1  0
  2 15  1  0
  3 16  1  0
  8 17  1  0
M  END
>  <MOL_ID>
molbank-2007-M534-s002

>  <DOI>
10.3390/M534

$$$$

File : molbank-2007-M534-s002-mod.mol

 17 19  0  0  0  0  0  0  0  0999 V2000
   -0.0158    1.3137    0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4634   -0.4686   -0.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9677   -0.0888   -1.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9474    1.4685   -1.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4323    1.8182   -0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4410   -0.4161   -1.5274 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1486    0.7188   -1.5606 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120    1.8345   -1.5130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1200    0.6792    0.8358 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8510    2.9643   -1.5313 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9090   -1.5339   -1.5597 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6511    3.2595    0.4624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2501    2.1782    0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2082   -0.9020    0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7218   -1.9086    0.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5124    0.7369   -1.6359 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  6 10  1  0
 10  3  1  0
  9 11  2  0
  7 12  2  0
  6 13  1  0
  1 14  1  0
  2 15  1  0
  3 16  1  0
  8 17  1  0
M  END
>  <MOL_ID>
molbank-2007-M534-s002-mod

>  <DOI>
10.3390/M534

$$$$

File : molbank-2007-M534-s001.mol

 16 18  0  0  0  0  0  0  0  0999 V2000
   -0.9920    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9920   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2775   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4369   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4369    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2775    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7065    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216    0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0640    0.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4765    1.4521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4765   -1.4521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2775    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7065    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7065   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2775   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  6 10  1  0
 10  3  1  0
  9 11  2  0
  7 12  2  0
  6 13  1  0
  1 14  1  0
  2 15  1  0
  3 16  1  0
M  END
>  <MOL_ID>
molbank-2007-M534-s001

>  <DOI>
10.3390/M534

$$$$

File : molbank-2007-M534-s001-mod.mol

 16 18  0  0  0  0  0  0  0  0999 V2000
   -0.0158    1.3137    0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4634   -0.4686   -0.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9677   -0.0889   -1.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9474    1.4685   -1.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4323    1.8182   -0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4415   -0.4146   -1.5266 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1467    0.7188   -1.5593 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4125    1.8330   -1.5123 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1200    0.6792    0.8358 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8512    2.9586   -1.5297 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9091   -1.5282   -1.5589 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6511    3.2595    0.4624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2501    2.1782    0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2082   -0.9020    0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7217   -1.9086    0.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  6 10  1  0
 10  3  1  0
  9 11  2  0
  7 12  2  0
  6 13  1  0
  1 14  1  0
  2 15  1  0
  3 16  1  0
M  END
>  <MOL_ID>
molbank-2007-M534-s001-mod

>  <DOI>
10.3390/M534

$$$$

File : molbank-2007-M533-s001.mol

 19 21  0  0  0  0  0  0  0  0999 V2000
   -2.3805    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3805   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6660   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9516   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9516    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6660    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1669   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3180   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1669    0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4525    0.0281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0880    1.4521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0880   -1.4521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1430   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5555   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5555    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3805    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1430    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1430   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3805   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  6 10  1  0
 10  3  1  0
  9 11  2  0
  7 12  2  0
  8 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  2  0
 14 18  2  0
 14 19  1  0
M  END
>  <MOL_ID>
molbank-2007-M533-s001

>  <DOI>
10.3390/M533

$$$$

File : molbank-2007-M533-s001-mod.mol

 19 21  0  0  0  0  0  0  0  0999 V2000
   -0.0189    1.5457    0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5261   -0.3278   -0.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0072    0.0277   -1.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9876    1.5865   -1.4434 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4956    1.9113   -0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4791   -0.2992   -1.5602 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1863    0.8354   -1.6030 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4510    1.9513   -1.5441 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0664    0.7947    0.7554 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8905    3.0808   -1.5677 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9464   -1.4170   -1.6008 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5838    0.8535   -1.7013 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1740    0.8693   -2.9128 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3379    0.8551   -0.5842 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6779    0.8375    0.7705 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5470    0.8708   -0.6692 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3832    0.8850   -2.9978 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3308    0.8675   -4.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  6 10  1  0
 10  3  1  0
  9 11  2  0
  7 12  2  0
  8 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  2  0
 14 18  2  0
 14 19  1  0
M  END
>  <MOL_ID>
molbank-2007-M533-s001-mod

>  <DOI>
10.3390/M533

$$$$

File : molbank-2007-M532-s001.mol

 20 21  0  0  0  0  0  0  0  0999 V2000
   -0.3572    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  3  7  2  0
  6  8  1  0
  1  9  1  0
  9 10  1  0
  4 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 10 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 10  1  0
M  END
>  <MOL_ID>
molbank-2007-M532-s001

>  <DOI>
10.3390/M532

$$$$

File : molbank-2007-M532-s001-mod.mol

 20 21  0  0  0  0  0  0  0  0999 V2000
   -0.0280    1.3424    0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0639   -0.0216   -0.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1663   -0.7138   -0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3154   -0.0149    0.0271 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3216    1.2675    0.0872 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2251    1.9734    0.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1884   -1.9330   -0.0974 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3028    3.4767    0.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3003    2.1500    0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7307    2.4256    1.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5906   -0.7362    0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0730   -0.9177   -1.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4164   -0.4869   -2.3060 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2342   -1.5587   -1.6211 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6715   -1.7232   -2.9047 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4006    3.6255    2.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7954    3.8782    3.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5207    2.9312    4.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8516    1.7317    3.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4606    1.4807    2.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  3  7  2  0
  6  8  1  0
  1  9  1  0
  9 10  1  0
  4 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 10 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 10  1  0
M  END
>  <MOL_ID>
molbank-2007-M532-s001-mod

>  <DOI>
10.3390/M532

$$$$

File : molbank-2007-M531-s001.mol

 21 22  0  0  0  0  0  0  0  0999 V2000
   -0.3572    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  3  7  2  0
  6  8  1  0
  1  9  1  0
  9 10  1  0
  4 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 10 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 10  1  0
 16 21  1  0
M  END
>  <MOL_ID>
molbank-2007-M531-s001

>  <DOI>
10.3390/M531

$$$$

File : molbank-2007-M531-s001-mod.mol

 21 22  0  0  0  0  0  0  0  0999 V2000
   -0.0008    1.3061    0.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2358   -0.0394    0.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8631   -0.8965    0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0868   -0.3651   -0.1818 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2808    0.9038   -0.1584 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3143    1.7559    0.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7060   -2.1067   -0.0239 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6105    3.2334    0.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1250    2.2835    0.4740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6641    2.7476   -0.8546 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2252   -1.2573   -0.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3780   -1.5015   -1.8937 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6114   -0.9814   -2.6765 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3664   -2.2979   -2.3467 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5049   -2.5192   -3.6875 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6070    1.9870   -1.5224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1018    2.4140   -2.7420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6538    3.5999   -3.2922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7113    4.3597   -2.6243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2206    3.9363   -1.4034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1689    0.4971   -0.8309 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  3  7  2  0
  6  8  1  0
  1  9  1  0
  9 10  1  0
  4 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 10 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 10  1  0
 16 21  1  0
M  END
>  <MOL_ID>
molbank-2007-M531-s001-mod

>  <DOI>
10.3390/M531

$$$$

File : molbank-2007-M530-s001.mol

 22 23  0  0  0  0  0  0  0  0999 V2000
   -0.3572    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.6188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    1.8563    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  3  7  2  0
  6  8  1  0
  1  9  1  0
  9 10  1  0
  4 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 10 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 10  1  0
 17 22  1  0
M  END
>  <MOL_ID>
molbank-2007-M530-s001

>  <DOI>
10.3390/M530

$$$$

File : molbank-2007-M530-s001-mod.mol

 22 23  0  0  0  0  0  0  0  0999 V2000
   -0.0008    1.3061    0.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2358   -0.0394    0.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8631   -0.8965    0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0868   -0.3651   -0.1818 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2808    0.9038   -0.1584 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3143    1.7559    0.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7060   -2.1067   -0.0239 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6105    3.2334    0.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1250    2.2835    0.4740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6641    2.7476   -0.8546 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2252   -1.2573   -0.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3780   -1.5015   -1.8937 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6143   -0.9834   -2.6736 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3624   -2.2946   -2.3448 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4495   -2.4848   -3.7817 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6234   -3.4119   -4.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6070    1.9870   -1.5224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1018    2.4140   -2.7420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6538    3.5999   -3.2922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7113    4.3597   -2.6243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2206    3.9363   -1.4034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1689    0.4971   -0.8309 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  3  7  2  0
  6  8  1  0
  1  9  1  0
  9 10  1  0
  4 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 10 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 10  1  0
 17 22  1  0
M  END
>  <MOL_ID>
molbank-2007-M530-s001-mod

>  <DOI>
10.3390/M530

$$$$

File : molbank-2007-M529-s001.mol

 21 22  0  0  0  0  0  0  0  0999 V2000
   -0.3572    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.6188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  3  7  2  0
  6  8  1  0
  1  9  1  0
  9 10  1  0
  4 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 10 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 10  1  0
M  END
>  <MOL_ID>
molbank-2007-M529-s001

>  <DOI>
10.3390/M529

$$$$

File : molbank-2007-M529-s001-mod.mol

 21 22  0  0  0  0  0  0  0  0999 V2000
   -0.0280    1.3424    0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0639   -0.0216   -0.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1663   -0.7138   -0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3154   -0.0149    0.0271 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3216    1.2675    0.0872 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2251    1.9734    0.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1884   -1.9330   -0.0974 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3028    3.4767    0.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3003    2.1500    0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7307    2.4256    1.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5906   -0.7362    0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0730   -0.9177   -1.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4189   -0.4886   -2.3026 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2295   -1.5561   -1.6202 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6322   -1.6942   -3.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9646   -2.4428   -3.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4006    3.6255    2.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7954    3.8782    3.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5207    2.9312    4.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8516    1.7317    3.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4606    1.4807    2.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  3  7  2  0
  6  8  1  0
  1  9  1  0
  9 10  1  0
  4 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 10 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 10  1  0
M  END
>  <MOL_ID>
molbank-2007-M529-s001-mod

>  <DOI>
10.3390/M529

$$$$

File : molbank-2007-M528-s001.mol

 16 16  0  0  0  0  0  0  0  0999 V2000
   -0.2419    0.3449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3415    0.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0331    1.6633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8479    1.5343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9770    0.7194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7121    0.3449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7552   -0.4790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0633   -0.9283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4903   -0.8535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1065   -1.7522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8462   -2.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4313    2.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1563    0.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4519    0.0290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6755    1.4403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4903    1.3113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  8 10  1  0
 10 11  1  0
  4 12  1  0
  2 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
M  END
>  <MOL_ID>
molbank-2007-M528-s001

>  <DOI>
10.3390/M528

$$$$

File : molbank-2007-M528-s001-mod.mol

 16 16  0  0  0  0  0  0  0  0999 V2000
   -0.0158    1.3143    0.0093 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3615   -0.3983   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0722    0.7536   -0.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1848    1.7715    0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5401    3.1927    0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6484    3.6877   -1.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9662    4.9692   -1.6562 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4492    2.9309   -2.3354 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0527    5.3761   -3.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4226    6.8588   -3.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5740    0.8772   -0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1718   -0.8985    0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0174   -2.1035    0.0013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4147   -0.3787    0.0235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5220   -1.3179    0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  8 10  1  0
 10 11  1  0
  4 12  1  0
  2 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
M  END
>  <MOL_ID>
molbank-2007-M528-s001-mod

>  <DOI>
10.3390/M528

$$$$

File : molbank-2007-M527-s001.mol

 17 17  0  0  0  0  0  0  0  0999 V2000
   -0.3739    0.3449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2094    0.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1651    1.6633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9800    1.5343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1090    0.7194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8441    0.3449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8873   -0.4790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1954   -0.9283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6224   -0.8535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2386   -1.7522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9782   -2.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5633    2.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0243    0.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3199    0.0290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5435    1.4403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3583    1.3113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6224    0.5297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  8 10  1  0
 10 11  1  0
  4 12  1  0
  2 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
M  END
>  <MOL_ID>
molbank-2007-M527-s001

>  <DOI>
10.3390/M527

$$$$

File : molbank-2007-M527-s001-mod.mol

 17 17  0  0  0  0  0  0  0  0999 V2000
   -0.0158    1.3143    0.0093 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3615   -0.3983   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0722    0.7536   -0.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1848    1.7715    0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5401    3.1927    0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6484    3.6877   -1.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9662    4.9692   -1.6562 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4492    2.9309   -2.3354 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0527    5.3761   -3.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4226    6.8588   -3.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5740    0.8772   -0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1718   -0.8985    0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0174   -2.1035    0.0013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4147   -0.3787    0.0235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5220   -1.3179    0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8439   -0.5477    0.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  8 10  1  0
 10 11  1  0
  4 12  1  0
  2 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
M  END
>  <MOL_ID>
molbank-2007-M527-s001-mod

>  <DOI>
10.3390/M527

$$$$

File : molbank-2007-M526-s001.mol

 28 30  0  0  0  0  0  0  0  0999 V2000
   -3.5063    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9188    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5063    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6812    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2687    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6812    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4438    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0313    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0313    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2062    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2062    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0313    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4438    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0313   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2687    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6812    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6812   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0938    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5063    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9188    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5063    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6812    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2687    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2687   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6812   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5063   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9188   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5063   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
 16 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 16  1  0
 17 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 17  1  0
M  END
>  <MOL_ID>
molbank-2007-M526-s001

>  <DOI>
10.3390/M526

$$$$

File : molbank-2007-M526-s001-mod.mol

 28 30  0  0  0  0  0  0  0  0999 V2000
    0.5619    3.3871    3.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4269    2.0420    3.3603 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4964    1.1802    3.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7055    1.6579    2.7318 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8483    3.0137    2.4324 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7654    3.8776    2.6029 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    3.5326    1.9377 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0829    2.7781    1.7909 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2759    4.8423    1.6495 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5572    5.3565    1.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5399    5.3947   -0.3091 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7224    5.8704   -0.8004 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9033    5.9816   -2.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0161    5.6592   -2.8928 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2078    6.5064   -2.6733 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1990    5.3762   -2.7787 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9807    7.1043   -4.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7203    7.5089   -1.7933 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5215    5.5822   -2.4330 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4307    4.5455   -2.5297 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0174    3.3026   -2.9718 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6948    3.0964   -3.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7846    4.1320   -3.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5988    6.2957   -5.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3905    6.8441   -6.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5636    8.2013   -6.5411 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9446    9.0101   -5.4868 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1487    8.4623   -4.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
 16 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 16  1  0
 17 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 17  1  0
M  END
>  <MOL_ID>
molbank-2007-M526-s001-mod

>  <DOI>
10.3390/M526

$$$$

File : molbank-2007-M525-s001.mol

 20 21  0  0  0  0  0  0  0  0999 V2000
   -3.5063    1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9188    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5063   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6812   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2687    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6812    1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4438    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0313    1.0717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0313   -0.3572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2062   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2062    0.3572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0313    0.3572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4438   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0313   -1.0717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2687   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6812   -1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5063   -1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9188   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5063    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6812    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
M  END
>  <MOL_ID>
molbank-2007-M525-s001

>  <DOI>
10.3390/M525

$$$$

File : molbank-2007-M525-s001-mod.mol

 20 21  0  0  0  0  0  0  0  0999 V2000
   -0.0167    1.3794    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2061   -0.6856   -0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3966    0.0113   -0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3848    1.4070   -0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1667    2.0884    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6569    2.1603   -0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7162    1.5642   -0.0318 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6421    3.5079   -0.0128 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9026    4.2544   -0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2506    4.6147   -1.4008 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4236    5.3134   -1.4436 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9137    5.7356   -2.6260 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3120    5.4947   -3.6543 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1833    6.4918   -2.6724 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6936    6.9305   -3.8952 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8785    7.6361   -3.9314 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5610    7.9087   -2.7592 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0606    7.4767   -1.5437 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8738    6.7752   -1.4929 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
M  END
>  <MOL_ID>
molbank-2007-M525-s001-mod

>  <DOI>
10.3390/M525

$$$$

File : molbank-2007-M524-s001.mol

 25 28  0  0  0  0  0  0  0  0999 V2000
   -3.2171    1.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2171    0.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4324    0.6615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9475    1.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4324    1.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9475   -0.0060    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1629    0.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1629    1.0740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4954   -0.2360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296   -0.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7421   -0.9504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296   -1.6649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7421   -2.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5671   -2.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9796   -1.6649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5671   -0.9504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4954   -1.6649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8046   -1.6649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2171   -0.9504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8046   -0.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9796   -0.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4954    1.5589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5817    2.3794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2582    1.2233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9257    1.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  1  1  0
  3  6  1  0
  6  7  1  0
  7  8  2  0
  8  4  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 12 17  1  0
 15 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
  8 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  22  23  24  25
M  SBL   1  1  25
M  SMT   1 COOMe
M  SBV   1  25   -0.6674   -0.4849
M  END
>  <MOL_ID>
molbank-2007-M524-s001

>  <DOI>
10.3390/M524

$$$$

File : molbank-2007-M524-s001-mod.mol

 25 28  0  0  0  0  0  0  0  0999 V2000
   -0.0188    1.5375    0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3308   -0.3801    0.6464 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1625    0.6609    0.6472 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4863    1.8687   -0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0886   -1.7901    1.3904 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5675   -0.8959    1.6942 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4221    0.3926    1.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6720   -1.3921    2.2884 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6954   -2.6396    2.6908 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8927   -3.1775    3.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0223   -2.3750    3.5298 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1597   -2.8967    4.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2154   -4.1853    4.5726 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1162   -5.0484    4.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9348   -4.5665    3.7962 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0109   -1.0832    3.1177 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1655   -6.3819    4.8487 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0825   -7.1895    4.6744 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9245   -6.7138    4.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8408   -5.4226    3.6333 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4814    1.3983    1.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2935    1.5199    0.4360 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5566    2.1902    2.4231 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6324    3.1648    2.4566 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  1  1  0
  3  6  1  0
  6  7  1  0
  7  8  2  0
  8  4  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 12 17  1  0
 15 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
  8 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  22  23  24  25
M  SBL   1  1  25
M  SMT   1 COOMe
M  SBV   1  25   -0.6674   -0.4849
M  END
>  <MOL_ID>
molbank-2007-M524-s001-mod

>  <DOI>
10.3390/M524

$$$$

File : molbank-2007-M523-s001.mol

 15 16  0  0  0  0  0  0  0  0999 V2000
    0.7145   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  1  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
M  END
>  <MOL_ID>
molbank-2007-M523-s001

>  <DOI>
10.3390/M523

$$$$

File : molbank-2007-M523-s001-mod.mol

 15 16  0  0  0  0  0  0  0  0999 V2000
   -0.0169    1.3946    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2060   -0.6743   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3985    0.0304   -0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3951    1.4121   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1946    2.1041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1900    3.4610    0.0093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2967    2.1167    0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3096    3.4215    0.0269 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4996    4.0930    0.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5170    5.4916    0.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6693    6.1333    0.0524 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8059    5.4570    0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7949    4.0730    0.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6482    3.4186    0.0324 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  1  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
M  END
>  <MOL_ID>
molbank-2007-M523-s001-mod

>  <DOI>
10.3390/M523

$$$$

File : molbank-2007-M522-s001.mol

 37 39  0  0  0  0  0  0  0  0999 V2000
   -0.1848   -1.5041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1859   -2.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4289   -2.5694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4271   -1.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0383   -1.5005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0429   -2.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7199   -2.4260    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    2.1338   -1.8487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7125   -1.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4257   -0.4414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0384   -0.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7996   -2.5687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4128   -2.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0264   -2.5680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4124   -1.5058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7250   -3.2667    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.7997   -3.9417    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.5081   -3.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1539   -2.8516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5809   -3.2680    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.9270   -0.6017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6189   -0.4499    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    2.8335    0.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0963   -0.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0928   -3.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6191   -3.5231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3834   -4.5147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6714   -5.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2551   -5.7349    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.3759   -5.2359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4494   -5.6608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5431   -6.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6219   -4.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1222   -4.3850    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.1242   -4.3898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6198   -4.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1249   -4.9612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
 18 16  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 17  1  0  0  0  0
  4  1  2  0  0  0  0
  9 21  1  0  0  0  0
  4 10  1  0  0  0  0
 21 22  1  0  0  0  0
  5  6  2  0  0  0  0
 22 23  1  0  0  0  0
 10 11  1  0  0  0  0
 22 24  1  0  0  0  0
 20 25  1  0  0  0  0
  2 12  1  0  0  0  0
 25 26  1  0  0  0  0
  2  3  2  0  0  0  0
 17 27  1  0  0  0  0
 12 13  1  0  0  0  0
 27 28  1  0  0  0  0
  3  6  1  0  0  0  0
 28 29  1  0  0  0  0
 13 14  1  0  0  0  0
 28 30  2  0  0  0  0
  1  2  1  0  0  0  0
 29 31  1  0  0  0  0
 13 15  2  0  0  0  0
 29 32  1  0  0  0  0
  5  4  1  0  0  0  0
 26 33  1  0  0  0  0
  7 16  1  0  0  0  0
 33 34  1  0  0  0  0
 17 18  1  0  0  0  0
 33 35  2  0  0  0  0
  6  7  1  0  0  0  0
 34 36  1  0  0  0  0
  7  8  1  0  0  0  0
 34 37  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2007-M522-s001

>  <DOI>
10.3390/M522

$$$$

File : molbank-2007-M522-s001-mod.mol

 37 39  0  0  0  0  0  0  0  0999 V2000
   -0.0155    1.3224    0.0476 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1125    2.0214    0.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3028    1.4486    0.0195 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0023   -0.0043    0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2433   -0.6553   -0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4167    0.1221   -0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4747   -0.7442   -0.0347 N   0  0  3  0  0  0  0  0  0  0  0  0
    3.0212   -2.0390   -0.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6789   -2.0513   -0.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1519   -0.7129    0.0264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3707    0.0326    0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0389    3.4092    0.0707 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1623    4.0200    0.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2194    5.0983    0.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1788    3.3588    0.0992 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8850   -0.3478   -0.0466 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.9778   -1.2662    1.9272 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.3486    0.0332    1.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7187   -1.4668   -0.4191 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8199   -2.2786    0.7711 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.7915   -3.2692   -0.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2907   -3.4998   -1.4055 N   0  0  3  0  0  0  0  0  0  0  0  0
   -0.3805   -4.8026   -1.5059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6026   -2.4133   -1.8290 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0455   -3.1910    0.6910 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8578   -4.1614   -0.3727 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3817   -1.0609    2.2355 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6881   -0.7529    3.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1246   -0.5254    3.9002 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.8121   -0.6581    4.3323 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6982    0.6381    3.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1970   -0.1920    5.3917 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8498   -5.0425   -0.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7258   -6.0796   -1.6621 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.8422   -5.0041    0.1124 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5665   -5.3839   -3.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9834   -6.9508   -1.6814 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
 18 16  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 17  1  0  0  0  0
  4  1  2  0  0  0  0
  9 21  1  0  0  0  0
  4 10  1  0  0  0  0
 21 22  1  0  0  0  0
  5  6  2  0  0  0  0
 22 23  1  0  0  0  0
 10 11  1  0  0  0  0
 22 24  1  0  0  0  0
 20 25  1  0  0  0  0
  2 12  1  0  0  0  0
 25 26  1  0  0  0  0
  2  3  2  0  0  0  0
 17 27  1  0  0  0  0
 12 13  1  0  0  0  0
 27 28  1  0  0  0  0
  3  6  1  0  0  0  0
 28 29  1  0  0  0  0
 13 14  1  0  0  0  0
 28 30  2  0  0  0  0
  1  2  1  0  0  0  0
 29 31  1  0  0  0  0
 13 15  2  0  0  0  0
 29 32  1  0  0  0  0
  5  4  1  0  0  0  0
 26 33  1  0  0  0  0
  7 16  1  0  0  0  0
 33 34  1  0  0  0  0
 17 18  1  0  0  0  0
 33 35  2  0  0  0  0
  6  7  1  0  0  0  0
 34 36  1  0  0  0  0
  7  8  1  0  0  0  0
 34 37  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2007-M522-s001-mod

>  <DOI>
10.3390/M522

$$$$

File : molbank-2008-M582-s001.mol

 28 29  0  0  0  0  0  0  0  0999 V2000
  -12.9792    1.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9792    0.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6823   -0.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3906    0.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3906    1.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6823    2.6198    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0885   -0.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7917    0.3750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4896   -0.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4740   -1.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1719   -2.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8854   -1.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8854   -0.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1719    0.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5885   -2.6250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2917   -1.8698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0104   -2.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2969   -0.3698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3073   -1.8698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6042   -2.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9010   -1.8698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1979   -2.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4948   -1.8698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7917   -2.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0885   -1.8698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3854   -2.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6823   -1.8698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9792   -2.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2008-M582-s001

>  <DOI>
10.3390/M582

$$$$

File : molbank-2008-M582-s001-mod.mol

 28 29  0  0  0  0  0  0  0  0999 V2000
    0.6023    2.6670   -0.9182 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2939    2.6909   -2.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5336    2.0820   -2.1952 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0423    1.4599   -1.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2798    1.4805    0.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1050    2.0739    0.1481 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3565    0.7960   -1.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8182    0.2214    0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0392   -0.3955   -0.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9488   -0.1916    1.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1776   -0.8149    0.9864 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5125   -1.6444   -0.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6116   -1.8496   -1.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3779   -1.2356   -1.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7255   -2.2567   -0.1012 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9406   -3.2208    0.8080 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3030   -3.8539    0.9270 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0419   -3.5809    1.5309 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2780   -4.9144    2.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6612   -5.5571    2.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6363   -6.6177    3.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0195   -7.2604    3.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9945   -8.3209    4.4763 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3777   -8.9636    4.5971 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3527  -10.0241    5.6996 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7359  -10.6669    5.8204 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7110  -11.7274    6.9230 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0942  -12.3701    7.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2008-M582-s001-mod

>  <DOI>
10.3390/M582

$$$$

File : molbank-2008-M581-s002.mol

 29 33  0  0  0  0  0  0  0  0999 V2000
   -2.5365    4.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5365    2.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2396    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0521    2.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0521    4.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2396    4.8594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3490    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6406    2.6146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6406    4.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3490    4.8594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2396    0.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0521   -0.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3385    0.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5313   -0.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5313   -1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2396   -2.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0521   -1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7656   -0.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6354    1.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1354    1.1146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5156   -1.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8333    4.8646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8333    1.8646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1302    2.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2396   -4.1146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8333   -2.6146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1354   -1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1302    4.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5365   -4.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  7 13  2  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
  8 19  1  0  0  0  0
 19 20  2  0  0  0  0
 18 21  2  0  0  0  0
  1 22  1  0  0  0  0
  2 23  1  0  0  0  0
 23 24  1  0  0  0  0
 16 25  1  0  0  0  0
 15 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 28  1  0  0  0  0
 25 29  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2008-M581-s002

>  <DOI>
10.3390/M581

$$$$

File : molbank-2008-M581-s002-mod.mol

 29 33  0  0  0  0  0  0  0  0999 V2000
   -0.0168    1.3868    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2345   -0.6604   -0.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3959    0.1282   -0.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3738    1.5311   -0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1564    2.1440    0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6617   -0.4739   -0.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8580    0.2142   -0.4900 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8144    1.6656   -0.7085 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6650    2.2918    0.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3769   -2.1224   -0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6648   -2.7046   -0.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8471   -1.8399   -0.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2553   -2.9471    0.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4056   -4.3170    0.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6770   -4.8913    0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7966   -4.0933   -0.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2471   -2.0415   -0.3542 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8558   -0.6697   -0.4917 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0381   -0.4162   -0.5866 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8361   -3.1046   -0.3382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2141    2.0286    0.0188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1580   -0.7121    0.0410 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7582   -1.0436   -1.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8112   -6.2436    0.0662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6899   -5.1148    0.2386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9596   -4.4649    0.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1843    3.4573    0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1379   -6.7662   -0.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  7 13  2  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
  8 19  1  0  0  0  0
 19 20  2  0  0  0  0
 18 21  2  0  0  0  0
  1 22  1  0  0  0  0
  2 23  1  0  0  0  0
 23 24  1  0  0  0  0
 16 25  1  0  0  0  0
 15 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 28  1  0  0  0  0
 25 29  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2008-M581-s002-mod

>  <DOI>
10.3390/M581

$$$$

File : molbank-2008-M581-s001.mol

 27 31  0  0  0  0  0  0  0  0999 V2000
   -2.5365    3.7396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5365    2.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2396    1.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0521    2.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0521    3.7396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2396    4.4844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3490    1.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6406    2.2396    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6406    3.7396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3490    4.4844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2396   -0.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0521   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3385   -0.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5313   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5313   -2.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2396   -2.9896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0521   -2.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7656   -0.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6354    0.7396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1354    0.7396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5156   -1.7604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8333    4.4896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8333    1.4896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1302    2.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2396   -4.4896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8333   -2.9896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1354   -2.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  7 13  2  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
  8 19  1  0  0  0  0
 19 20  2  0  0  0  0
 18 21  2  0  0  0  0
  1 22  1  0  0  0  0
  2 23  1  0  0  0  0
 23 24  1  0  0  0  0
 16 25  1  0  0  0  0
 15 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2008-M581-s001

>  <DOI>
10.3390/M581

$$$$

File : molbank-2008-M581-s001-mod.mol

 27 31  0  0  0  0  0  0  0  0999 V2000
   -0.0168    1.3868    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2345   -0.6604   -0.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3959    0.1282   -0.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3738    1.5311   -0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1564    2.1440    0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6617   -0.4739   -0.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8580    0.2142   -0.4900 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8144    1.6656   -0.7085 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6650    2.2918    0.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3769   -2.1224   -0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6648   -2.7046   -0.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8471   -1.8399   -0.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2553   -2.9471    0.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4056   -4.3170    0.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6770   -4.8913    0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7966   -4.0933   -0.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2471   -2.0415   -0.3542 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8558   -0.6697   -0.4917 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0381   -0.4162   -0.5866 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8361   -3.1046   -0.3382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2141    2.0286    0.0188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1580   -0.7121    0.0410 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7582   -1.0436   -1.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8112   -6.2436    0.0662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6899   -5.1148    0.2386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9596   -4.4649    0.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  7 13  2  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
  8 19  1  0  0  0  0
 19 20  2  0  0  0  0
 18 21  2  0  0  0  0
  1 22  1  0  0  0  0
  2 23  1  0  0  0  0
 23 24  1  0  0  0  0
 16 25  1  0  0  0  0
 15 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2008-M581-s001-mod

>  <DOI>
10.3390/M581

$$$$

File : molbank-2008-M580-s001.mol

 16 17  0  0  0  0  0  0  0  0999 V2000
   -4.5417    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5417   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2448   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9531   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9531    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2448    1.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6563    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6458    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6563   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9583   -1.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2500   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2500    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9583    1.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9635    2.9896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5469   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9583   -2.9948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 11 15  1  0  0  0  0
 10 16  2  0  0  0  0
M  END
>  <MOL_ID>
molbank-2008-M580-s001

>  <DOI>
10.3390/M580

$$$$

File : molbank-2008-M580-s001-mod.mol

 16 17  0  0  0  0  0  0  0  0999 V2000
   -0.2130    1.5766   -0.5540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3174    0.2074   -0.3952 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8125   -0.5469   -0.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0469    0.0679   -0.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1514    1.4370   -0.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0213    2.1915   -0.4576 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4971    2.1073   -0.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0698    2.3032   -1.4787 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8690    3.4694   -2.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4345    3.5841   -3.4495 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1418    2.5546   -3.9529 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3154    1.4686   -3.2906 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8285    1.2935   -2.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0698   -0.0064   -1.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7274    2.6768   -5.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2837    4.6056   -4.1004 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 11 15  1  0  0  0  0
 10 16  2  0  0  0  0
M  END
>  <MOL_ID>
molbank-2008-M580-s001-mod

>  <DOI>
10.3390/M580

$$$$

File : molbank-2008-M579-s002.mol

 34 37  0  0  0  0  0  0  0  0999 V2000
   -4.0300    5.3225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0300    3.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7325    3.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4375    3.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4375    5.3225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7325    6.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7325    7.5700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9450    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4825    0.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9825    0.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5200    2.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1000   -0.4500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3650   -0.4500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1375    6.0725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1600    5.3225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1600    3.8225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4600    6.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7575   -1.8200    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0575   -2.5700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4575   -1.0700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0075   -3.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7575   -4.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0075   -5.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5075   -5.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7575   -4.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5075   -3.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7575   -7.0200    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.5075   -8.3175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7425   -7.0200    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.7600    5.3225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0575    6.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0575    7.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7600    8.3175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4600    7.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  3 11  1  0  0  0  0
 10 12  2  0  0  0  0
  9 13  1  1  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 24 27  1  0  0  0  0
 28 27  2  0  0  0  0
 29 27  1  0  0  0  0
 17 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 17 34  1  0  0  0  0
M  CHG  2  27   1  29  -1
M  END
>  <MOL_ID>
molbank-2008-M579-s002

>  <DOI>
10.3390/M579

$$$$

File : molbank-2008-M579-s002-mod.mol

 34 37  0  0  0  0  0  0  0  0999 V2000
   -0.0231    1.3183   -0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0044   -0.0074    0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2752   -0.7973    0.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4779    0.0022   -0.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4797    1.3342   -0.3857 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2442    2.0707   -0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2733    3.2574    0.2268 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4791   -1.3636    1.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9985   -2.8253    1.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5672   -2.9552   -0.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1577   -1.9710   -0.8120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1774   -3.7961   -0.5552 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0949   -3.7523    1.6280 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6386    2.0291   -0.7495 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6157    2.8752   -1.7984 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5691    3.1019   -2.3738 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8632    3.5276   -2.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7842   -5.1886    2.3913 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0294   -5.8652    2.4957 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9718   -4.8782    3.5151 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -6.1508    1.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3780   -7.0010    0.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5937   -7.7559   -0.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7839   -7.6610   -0.3985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3774   -6.8115    0.5164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5932   -6.0598    1.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6236   -8.4686   -1.3115 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.1007   -9.2168   -2.1180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8375   -8.3849   -1.2564 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.8430    4.4044   -3.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0108    5.0103   -3.7502 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2002    4.7505   -3.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2272    3.8824   -2.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0657    3.2740   -1.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  3 11  1  0  0  0  0
 10 12  2  0  0  0  0
  9 13  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 24 27  1  0  0  0  0
 28 27  2  0  0  0  0
 29 27  1  0  0  0  0
 17 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 17 34  1  0  0  0  0
M  CHG  2  27   1  29  -1
M  END
>  <MOL_ID>
molbank-2008-M579-s002-mod

>  <DOI>
10.3390/M579

$$$$

File : molbank-2008-M579-s001.mol

 29 31  0  0  0  0  0  0  0  0999 V2000
   -2.7300    5.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7300    4.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4325    3.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1375    4.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1375    5.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4325    6.4425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4325    7.9425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6450    2.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1825    1.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6825    1.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2200    2.5625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2000   -0.0775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0650   -0.0775    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1625    6.4450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4600    5.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4600    4.1950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7600    6.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4575   -1.4475    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7575   -2.1975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1575   -0.6975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7075   -2.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4575   -4.0475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7075   -5.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2075   -5.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5425   -4.0475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2075   -2.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5425   -6.6475    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.2075   -7.9450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0425   -6.6475    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  3 11  1  0  0  0  0
 10 12  2  0  0  0  0
  9 13  1  1  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 24 27  1  0  0  0  0
 28 27  2  0  0  0  0
 29 27  1  0  0  0  0
M  CHG  2  27   1  29  -1
M  END
>  <MOL_ID>
molbank-2008-M579-s001

>  <DOI>
10.3390/M579

$$$$

File : molbank-2008-M579-s001-mod.mol

 29 31  0  0  0  0  0  0  0  0999 V2000
   -0.0231    1.3230   -0.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0026   -0.0028    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2724   -0.7945    0.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4755    0.0038   -0.3470 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4789    1.3357   -0.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2454    2.0735   -0.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2766    3.2599    0.2311 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4779   -1.3629    1.4701 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9951   -2.8238    1.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5611   -2.9512   -0.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1518   -1.9670   -0.8129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1848   -3.7909   -0.5564 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0907   -3.7527    1.6232 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6388    2.0297   -0.7505 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6154    2.8759   -1.7993 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5710    3.1019   -2.3731 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8871    3.5411   -2.2593 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7793   -5.1896    2.3852 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0238   -5.8680    2.4865 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9692   -4.8795    3.5107 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7765   -6.1490    1.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3672   -6.9988    0.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5805   -7.7515   -0.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7969   -7.6548   -0.4035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3876   -6.8057    0.5135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6010   -6.0562    1.3681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6393   -8.4601   -1.3162 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.1187   -9.2079   -2.1244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8529   -8.3748   -1.2589 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  3 11  1  0  0  0  0
 10 12  2  0  0  0  0
  9 13  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 24 27  1  0  0  0  0
 28 27  2  0  0  0  0
 29 27  1  0  0  0  0
M  CHG  2  27   1  29  -1
M  END
>  <MOL_ID>
molbank-2008-M579-s001-mod

>  <DOI>
10.3390/M579

$$$$

File : molbank-2008-M578-s001.mol

 27 28  0  0  0  0  0  0  0  0999 V2000
   -8.4450   -2.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4450   -4.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1475   -4.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8525   -4.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8525   -2.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1475   -1.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5525   -1.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5525   -0.3725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2525    0.3775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2525    1.8775    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9525   -0.3725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6550    0.3775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6450   -0.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6550    1.8775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9450    0.3775    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2450   -0.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5450    0.3775    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2450   -1.8725    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5475    1.8775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2500    2.6300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8475    2.6275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1475    1.8775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4450    2.6275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4450    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1475    4.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8475    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2525   -2.6225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 16  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 22 21  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
  7 27  2  0  0  0  0
M  END
>  <MOL_ID>
molbank-2008-M578-s001

>  <DOI>
10.3390/M578

$$$$

File : molbank-2008-M578-s001-mod.mol

 27 28  0  0  0  0  0  0  0  0999 V2000
   -0.3091    1.8379    0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4576    0.4626    0.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6553   -0.3593    0.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9212    0.1890    0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0775    1.5749   -0.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9515    2.3982   -0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4336    2.1699   -0.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5805    3.5005   -0.0637 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7901    4.0352    0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9735    5.7830    0.1523 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8937    3.2317    0.0192 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2326    3.8263    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2556    2.7881    0.4731 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5768    4.2810   -1.4118 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8596    2.2652    1.7831 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6266    1.3199    2.4009 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2168    0.7725    3.5365 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1612    0.8274    1.6890 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0042    1.0663    4.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0108    0.8526    3.3499 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8704    1.6514    5.3761 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6085    1.9586    5.8846 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4903    2.5030    7.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6204    2.7445    7.9077 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8748    2.4419    7.4089 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0055    1.8919    6.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4153    1.4485   -0.0472 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 16  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 22 21  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
  7 27  2  0  0  0  0
M  END
>  <MOL_ID>
molbank-2008-M578-s001-mod

>  <DOI>
10.3390/M578

$$$$

File : molbank-2008-M577-s001.mol

 17 20  0  0  0  0  0  0  0  0999 V2000
   -0.6300    4.0975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3775    5.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1475    4.0975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1475    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4250    1.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6300    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4250   -1.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6950   -2.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0800   -1.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0800    1.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2275   -2.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2275   -4.0525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4975   -5.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6950   -4.0525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0125   -1.6950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2275   -0.0650    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0125    1.5975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 10  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 10 17  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2008-M577-s001

>  <DOI>
10.3390/M577

$$$$

File : molbank-2008-M577-s001-mod.mol

 17 20  0  0  0  0  0  0  0  0999 V2000
   -0.0164    1.3609    0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2051   -0.6974   -0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4029   -0.0199   -0.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4093    1.3769   -0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1856    2.0773    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6775    2.1208   -0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6627    3.5293   -0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3820    4.2461    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1834    3.5394    0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8992    1.4432   -0.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0771    2.1539   -0.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0631    3.5424   -0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8719    4.2300   -0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0425    5.5459    0.0125 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7599    5.6467    0.0250 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1996    4.4870    0.0237 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 10  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 10 17  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2008-M577-s001-mod

>  <DOI>
10.3390/M577

$$$$

File : molbank-2008-M576-s001.mol

 22 24  0  0  0  0  0  0  0  0  1 V2000
   13.8842  -11.2804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8844  -12.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8768  -12.9906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8589  -12.4163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8589  -11.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8733  -10.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7539  -13.1344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8640  -12.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3557  -11.8477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8604  -10.8190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7512  -10.5674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5690  -13.7638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6947  -13.5933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4134  -14.4892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9958  -15.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8669  -15.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1584  -14.8232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5716   -9.9274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4995  -11.8544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0693  -10.8621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4984   -9.8698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2095  -10.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 10 18  2  0  0  0  0
  9 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2008-M576-s001

>  <DOI>
10.3390/M576

$$$$

File : molbank-2008-M576-s001-mod.mol

 22 24  0  0  0  0  0  0  0  0  1 V2000
    1.6091    2.3978    1.3809 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3527    1.0405    1.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3320    0.1375    1.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5964    0.5774    0.6778 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8485    1.9457    0.5972 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8432    2.8447    0.9566 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4954   -0.3958    0.3730 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3082   -0.3888   -0.6378 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4085    0.7981   -1.5141 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7837    2.0662   -0.8563 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0501    2.5057    0.1716 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1425   -1.5783   -0.9161 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0554   -2.7032   -0.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8362   -3.8092   -0.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7043   -3.8049   -1.4369 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7958   -2.6928   -2.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0160   -1.5826   -2.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7455    2.7018   -1.2445 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1675    0.7259   -2.8552 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9643    1.8654   -3.5728 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8521    3.1540   -2.8850 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8578    1.8025   -5.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 10 18  2  0  0  0  0
  9 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2008-M576-s001-mod

>  <DOI>
10.3390/M576

$$$$

File : molbank-2008-M575-s001.mol

 87 96  0  0  1  0  0  0  0  0999 V2000
    0.9592   -0.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9238    0.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4828   -0.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7242   -1.2655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9322    0.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3879   -0.2008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3796   -1.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9157   -1.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9322    0.9054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6122   -0.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6205    0.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0513    0.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4745   -1.2367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0347   -1.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0264   -2.3481    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2252   -2.8038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8266   -2.8182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4796   -3.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    1.3283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0576    0.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4587    0.8721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0576    1.6354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9592    0.9158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7628    0.1235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9509   -1.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7462   -1.7204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7628    0.9012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7379   -2.6511    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5382   -3.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1935   -3.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8882    0.8535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2005    0.8703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8882    1.6312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8633   -1.9136    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0622   -2.3668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6586   -2.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3190   -2.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9414   -3.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6250   -0.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4977   -0.7259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5191    0.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0461    0.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6464   -1.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0889   -1.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0257    1.3734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4780   -0.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7253   -0.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8446   -0.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8529    0.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411   -0.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2565    0.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2482   -0.5187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3563    0.1572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0871    0.4003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5548   -1.2697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5411   -0.2817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0788   -0.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8716   -0.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6752   -0.5372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6835    0.3860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5946   -3.9856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5211   -4.4690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5424   -3.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0833   -3.1303    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   -0.6158   -4.9029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0332   -5.2334    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   -0.0833   -2.1788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411   -1.7638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0332   -6.0111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0389   -2.9246    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.8259   -4.3154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8342   -3.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0223   -4.7686    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.2961   -3.3779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2878   -4.3011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0223   -5.5462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6554   -4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9743   -3.4307    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.3191   -3.8279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3108   -4.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8469   -5.3434    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.9243   -2.5294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6565   -3.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8469   -6.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2780    1.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0915    1.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2131    2.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12  3  2  0  0  0  0
  3 13  1  0  0  0  0
 13 14  2  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  1  0  0  0
 15 18  1  6  0  0  0
 12 19  1  0  0  0  0
 49 20  1  0  0  0  0
 20 51  2  0  0  0  0
 48 50  1  0  0  0  0
 51 21  1  0  0  0  0
 20 22  1  0  0  0  0
 49 23  1  0  0  0  0
 11 23  1  0  0  0  0
 24  1  2  0  0  0  0
  1 25  1  0  0  0  0
 25 26  2  0  0  0  0
 55 26  1  0  0  0  0
 24 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  6  0  0  0
 60 31  1  0  0  0  0
 31 54  2  0  0  0  0
 59 58  1  0  0  0  0
 54 32  1  0  0  0  0
 31 33  1  0  0  0  0
 58 34  1  0  0  0  0
 34 35  1  1  0  0  0
 34 36  1  0  0  0  0
 34 37  1  6  0  0  0
 28 38  1  0  0  0  0
 21 60  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 39  2  0  0  0  0
 39 43  1  0  0  0  0
 43 44  2  0  0  0  0
 40 44  1  0  0  0  0
 42 45  1  0  0  0  0
 39  2  1  0  0  0  0
  3 46  1  0  0  0  0
 47 46  1  0  0  0  0
  4 47  2  0  0  0  0
 47  5  1  0  0  0  0
 48 49  2  0  0  0  0
 52 50  2  0  0  0  0
 51 52  1  0  0  0  0
 53  6  1  0  0  0  0
 56 53  1  0  0  0  0
 56 24  1  0  0  0  0
 54 57  1  0  0  0  0
 55 56  2  0  0  0  0
 57 58  2  0  0  0  0
 59 60  2  0  0  0  0
 41 32  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 61  1  0  0  0  0
 61 65  1  0  0  0  0
 65 66  1  0  0  0  0
 62 66  1  0  0  0  0
 44 67  1  0  0  0  0
 50 68  1  0  0  0  0
 66 69  1  0  0  0  0
 64 67  1  0  0  0  0
 72 70  1  0  0  0  0
 70 74  1  0  0  0  0
 71 73  1  0  0  0  0
 71 72  1  0  0  0  0
 73 76  1  0  0  0  0
 78 79  1  0  0  0  0
 79 80  1  0  0  0  0
 80 81  1  0  0  0  0
 77 81  1  0  0  0  0
 78 82  1  0  0  0  0
 83 78  1  0  0  0  0
 81 84  1  0  0  0  0
 82  8  1  0  0  0  0
 68 70  1  0  0  0  0
 83 77  1  0  0  0  0
 75 73  1  0  0  0  0
 75 74  1  0  0  0  0
 85 19  1  0  0  0  0
 86 27  1  0  0  0  0
 87 33  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2008-M575-s001

>  <DOI>
10.3390/M575

$$$$

File : molbank-2008-M575-s001-mod.mol

 87 96  0  0  1  0  0  0  0  0999 V2000
    0.9031    1.6913   -0.8491 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1493    0.2305   -1.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0615    5.7026    6.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7019    7.1245    3.6568 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1967    5.5632    2.6224 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4115    5.5729    1.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2854    6.3709    1.4223 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9257    7.1435    2.5130 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3098    4.7856    2.6769 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9410    4.4820    8.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9448    3.8481    7.6311 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    4.4470    6.5094 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0522    6.3356    6.8150 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4921    5.7251    7.9204 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3915    6.4148    8.6845 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7986    6.6602    7.7548 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9040    7.7530    9.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0485    5.5316    9.8538 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4670    3.8050    5.8025 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286    1.1983    7.4383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5841   -0.1126    6.7073 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4886    1.7478    6.1967 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4709    2.5119    8.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9189    2.5052   -0.3794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3448    2.2287   -1.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5760    3.5787   -0.9144 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1404    1.9759   -0.1063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9345    4.1616   -1.2071 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9597    3.5810   -0.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3409    3.8132   -2.6404 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3853   -1.4592    4.8185 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4064   -2.7303    2.8985 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6378   -0.2991    4.1573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4584   -5.1102    6.8786 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9629   -5.2000    7.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2952   -5.1413    8.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0199   -6.2956    6.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8823    5.6823   -1.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4525   -0.6279   -0.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7803   -2.3022    1.7440 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5700   -2.0609    1.8463 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1933   -1.2069    0.9462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9041   -0.8727   -0.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5192   -1.7068    0.7387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5202   -0.9389    1.0653 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7178    6.3748    4.9343 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8449    6.3480    3.7102 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2629    1.0285    9.6775 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3602    1.5563    8.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2726    0.1138    9.9777 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4360    0.2786    7.7448 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3627   -0.2618    9.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8167    4.7472    0.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7211   -2.6704    4.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4414    4.3927   -0.4500 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6928    3.8623   -0.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4415   -3.8539    4.9052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1507   -3.8233    6.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4596   -2.6086    6.7437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2075   -1.4254    6.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4280   -3.0589   -1.4495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8669   -4.5575   -1.3646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6585   -3.2866   -0.5376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2310   -3.1397   -0.2214 N   0  0  3  0  0  0  0  0  0  0  0  0
   -2.6363   -4.3298   -2.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0639   -4.4768   -2.5928 N   0  0  3  0  0  0  0  0  0  0  0  0
   -2.9996   -1.9700    0.6367 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1870   -0.4749   11.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2953   -5.6464   -3.4509 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3224    0.3671   12.1998 N   0  0  3  0  0  0  0  0  0  0  0  0
   -0.8118    0.6466   14.3514 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0229   -0.2932   13.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0492    1.0004   13.6419 N   0  0  3  0  0  0  0  0  0  0  0  0
   -0.9151    0.7208   11.4904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7497    1.6606   12.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9139    1.8424   14.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5368   11.1818    1.6278 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0102    9.2747    1.7886 N   0  0  3  0  0  0  0  0  0  0  0  0
   -1.1421   10.1865    1.8127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7951   11.4631    1.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3845   12.0936    1.6518 N   0  0  3  0  0  0  0  0  0  0  0  0
   -0.3097    8.0044    2.4534 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1898    9.9052    2.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7044   13.3639    0.9870 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0361    2.9584    4.7349 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0914    1.9547   -1.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4518    0.2934    3.4475 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12  3  2  0  0  0  0
  3 13  1  0  0  0  0
 13 14  2  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 12 19  1  0  0  0  0
 49 20  1  0  0  0  0
 20 51  2  0  0  0  0
 48 50  1  0  0  0  0
 51 21  1  0  0  0  0
 20 22  1  0  0  0  0
 49 23  1  0  0  0  0
 11 23  1  0  0  0  0
 24  1  2  0  0  0  0
  1 25  1  0  0  0  0
 25 26  2  0  0  0  0
 55 26  1  0  0  0  0
 24 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 60 31  1  0  0  0  0
 31 54  2  0  0  0  0
 59 58  1  0  0  0  0
 54 32  1  0  0  0  0
 31 33  1  0  0  0  0
 58 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 28 38  1  0  0  0  0
 21 60  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 39  2  0  0  0  0
 39 43  1  0  0  0  0
 43 44  2  0  0  0  0
 40 44  1  0  0  0  0
 42 45  1  0  0  0  0
 39  2  1  0  0  0  0
  3 46  1  0  0  0  0
 47 46  1  0  0  0  0
  4 47  2  0  0  0  0
 47  5  1  0  0  0  0
 48 49  2  0  0  0  0
 52 50  2  0  0  0  0
 51 52  1  0  0  0  0
 53  6  1  0  0  0  0
 56 53  1  0  0  0  0
 56 24  1  0  0  0  0
 54 57  1  0  0  0  0
 55 56  2  0  0  0  0
 57 58  2  0  0  0  0
 59 60  2  0  0  0  0
 41 32  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 61  1  0  0  0  0
 61 65  1  0  0  0  0
 65 66  1  0  0  0  0
 62 66  1  0  0  0  0
 44 67  1  0  0  0  0
 50 68  1  0  0  0  0
 66 69  1  0  0  0  0
 64 67  1  0  0  0  0
 72 70  1  0  0  0  0
 70 74  1  0  0  0  0
 71 73  1  0  0  0  0
 71 72  1  0  0  0  0
 73 76  1  0  0  0  0
 78 79  1  0  0  0  0
 79 80  1  0  0  0  0
 80 81  1  0  0  0  0
 77 81  1  0  0  0  0
 78 82  1  0  0  0  0
 83 78  1  0  0  0  0
 81 84  1  0  0  0  0
 82  8  1  0  0  0  0
 68 70  1  0  0  0  0
 83 77  1  0  0  0  0
 75 73  1  0  0  0  0
 75 74  1  0  0  0  0
 85 19  1  0  0  0  0
 86 27  1  0  0  0  0
 87 33  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2008-M575-s001-mod

>  <DOI>
10.3390/M575

$$$$

File : molbank-2008-M574-s001.mol

 24 26  0  0  0  0  0  0  0  0999 V2000
   -1.9557    4.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2566    3.7611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2566    2.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9557    1.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6549    2.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6549    3.7611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6460    1.5044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9469    2.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9469    3.7611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6460    4.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2478    1.5044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9557    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5575    1.5044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2566   -0.7522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6549   -0.7522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6549   -2.2566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6460   -3.0089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6460   -4.5133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9513   -2.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2522   -3.0089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5575   -2.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5575   -0.7522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2522    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9513   -0.7522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  6 10  1  0  0  0  0
  8 11  2  0  0  0  0
  4 12  1  0  0  0  0
  3 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2008-M574-s001

>  <DOI>
10.3390/M574

$$$$

File : molbank-2008-M574-s001-mod.mol

 24 26  0  0  0  0  0  0  0  0999 V2000
   -0.0164    1.3613    0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083   -0.6962   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4233   -0.0001   -0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4146    1.4018   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1852    2.0814    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5692    2.0987   -0.0203 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5779    3.4409   -0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3822    4.1881    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1851    3.5462    0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6450    4.0280   -0.0203 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6996   -0.7344   -0.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2078   -2.0528   -0.0205 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3644   -1.1167    1.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2523   -1.0526   -1.1670 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4666   -1.7513   -1.1814 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0402   -2.0815   -2.3555 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5038   -1.7729   -3.4023 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3211   -2.8185   -2.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9180   -3.1621   -3.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1139   -3.8496   -3.5921 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7216   -4.1991   -2.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1352   -3.8621   -1.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9425   -3.1691   -1.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  6 10  1  0  0  0  0
  8 11  2  0  0  0  0
  4 12  1  0  0  0  0
  3 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2008-M574-s001-mod

>  <DOI>
10.3390/M574

$$$$

File : molbank-2008-M573-s001.mol

 21 24  0  0  0  0  0  0  0  0999 V2000
   -2.2566   -3.9380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2566   -2.4336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5620   -1.6814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8717   -2.4336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8717   -3.9380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5620   -4.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8274   -4.4026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0575   -3.1858    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.8274   -1.9690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5620   -3.1858    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.3628   -0.5398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0708   -0.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0708    1.4292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3628    1.8938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2478    0.6770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2876    2.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6593    1.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8761    2.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7212    4.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3451    4.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1283    3.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  2  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
M  CHG  2   8   1  10  -1
M  END
>  <MOL_ID>
molbank-2008-M573-s001

>  <DOI>
10.3390/M573

$$$$

File : molbank-2008-M573-s001-mod.mol

 21 24  0  0  0  0  0  0  0  0999 V2000
   -0.0169    1.3986    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2199   -0.6838   -0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3985    0.0282   -0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3790    1.4154   -0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1826    2.0995    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3110    1.7820    0.0187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1424    0.6392    0.0170 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.4047   -0.4394    0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5583    0.6598    0.0247 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.8929   -1.8399    0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8924   -2.3477    0.7894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0255   -3.6558    0.4804 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0888   -3.9683   -0.5122 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4135   -2.8876   -0.8019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9425   -4.5467    1.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9748   -5.8726    0.6438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8797   -6.7481    1.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7530   -6.3053    2.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7237   -4.9853    2.5987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8169   -4.1064    2.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  2  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
M  CHG  2   8   1  10  -1
M  END
>  <MOL_ID>
molbank-2008-M573-s001-mod

>  <DOI>
10.3390/M573

$$$$

File : molbank-2008-M572-s001.mol

 16 18  0  0  0  0  0  0  0  0999 V2000
   -1.3805    2.9779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6814    2.2257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6814    0.7212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3805   -0.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0797    0.7212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0797    2.2257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2212   -0.0310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5221    0.7212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5221    2.2257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2212    2.9779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8230   -0.0310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7434   -0.3407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0664   -1.6814    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5841   -1.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5221   -2.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8186   -2.9823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  3  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  6 10  1  0  0  0  0
  8 11  2  0  0  0  0
  3 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  4 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2008-M572-s001

>  <DOI>
10.3390/M572

$$$$

File : molbank-2008-M572-s001-mod.mol

 16 18  0  0  0  0  0  0  0  0999 V2000
   -0.0166    1.3757    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1927   -0.7008   -0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4330   -0.0045   -0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4152    1.4566   -0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1774    2.1146    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5581    2.1662   -0.0195 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5501    3.5083   -0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3444    4.2385    0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1564    3.5792    0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6097    4.1095   -0.0186 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5124   -2.0203   -0.0222 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9756   -2.0898   -0.0362 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4444   -0.9423   -0.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9157   -0.6169   -0.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4409   -2.8080    1.1504 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  3  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  6 10  1  0  0  0  0
  8 11  2  0  0  0  0
  3 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  4 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2008-M572-s001-mod

>  <DOI>
10.3390/M572

$$$$

File : molbank-2008-M571-s001.mol

 25 27  0  0  0  0  0  0  0  0999 V2000
    0.2329    3.4297   -1.4667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0689    2.7819   -1.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0871    1.3578   -0.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1966    0.5844   -0.5066 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4984    1.2363   -0.8783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5166    2.6604   -1.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7822    0.4628   -0.7691 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0841    1.1147   -1.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1023    2.5388   -1.6213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8185    3.3081   -1.7291 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3679    0.3412   -1.0315 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1789   -0.8395   -0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3866    0.7058   -0.2445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1235   -1.4929    0.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4616   -1.6166    0.0869 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1135   -4.2245    0.7266 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.0953   -5.6498    1.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3790   -6.4233    1.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6766   -5.7670    0.9441 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6947   -4.3500    0.4660 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4153   -3.5809    0.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4438   -3.0398    0.5644 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7276   -3.8133    0.6737 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7094   -5.2387    1.1546 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0339   -3.1616    0.3016 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  6 10  1  0  0  0  0
  8 11  2  0  0  0  0
  4 12  1  0  0  0  0
  3 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 25 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  CHG  1  16   1
M  END
>  <MOL_ID>
molbank-2008-M571-s001

>  <DOI>
10.3390/M571

$$$$

File : molbank-2008-M571-s001-mod.mol

 25 27  0  0  0  0  0  0  0  0999 V2000
   -0.0164    1.3613    0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2084   -0.6962   -0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4233   -0.0001   -0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4146    1.4017   -0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1852    2.0813    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5693    2.0986   -0.0203 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5779    3.4408   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3822    4.1880    0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1851    3.5461    0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6451    4.0279   -0.0199 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6997   -0.7345   -0.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -2.0528   -0.0191 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3647   -1.1164    1.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2521   -1.0530   -1.1668 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7564   -3.0708   -3.7569 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.5108   -2.1764   -4.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9176   -2.3659   -5.6721 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5229   -3.5133   -6.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7303   -4.4311   -5.6707 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3664   -4.1757   -4.3621 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4663   -1.7517   -1.1812 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0397   -2.0823   -2.3553 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5043   -1.7748   -3.3996 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3458   -2.8338   -2.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  6 10  1  0  0  0  0
  8 11  2  0  0  0  0
  4 12  1  0  0  0  0
  3 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 25 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  CHG  1  16   1
M  END
>  <MOL_ID>
molbank-2008-M571-s001-mod

>  <DOI>
10.3390/M571

$$$$

File : molbank-2008-M570-s001.mol

 25 27  0  0  0  0  0  0  0  0999 V2000
   -1.5044    4.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8053    3.6593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8053    2.1549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5044    1.4026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2035    2.1549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2035    3.6593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0974    1.4026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3982    2.1549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3982    3.6593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0974    4.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6991    1.4026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5044   -0.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1062    1.4026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8053   -0.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2035   -0.8540    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2035   -2.3584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0974   -3.1106    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4026   -3.8628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3451   -4.4115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8496   -1.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3540   -1.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1062   -0.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3540    0.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8496    0.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0974   -0.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  6 10  1  0  0  0  0
  8 11  2  0  0  0  0
  4 12  1  0  0  0  0
  3 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2008-M570-s001

>  <DOI>
10.3390/M570

$$$$

File : molbank-2008-M570-s001-mod.mol

 25 27  0  0  0  0  0  0  0  0999 V2000
   -0.0164    1.3614    0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083   -0.6960   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4227   -0.0004   -0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4145    1.4009   -0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1854    2.0811    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5697    2.0976   -0.0212 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5787    3.4397   -0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3831    4.1873    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1859    3.5459    0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6460    4.0265   -0.0216 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6998   -0.7356   -0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2078   -2.0530   -0.0200 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3650   -1.1181    1.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2516   -1.0537   -1.1674 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4657   -1.7526   -1.1823 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1699   -2.1585   -2.6251 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.4399   -2.7126   -2.3100 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1817   -2.8550   -3.3719 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4834   -0.6575   -3.4930 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6879   -0.0005   -3.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9339    1.1772   -4.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9754    1.6976   -4.8550 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7712    1.0401   -5.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5270   -0.1398   -4.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  6 10  1  0  0  0  0
  8 11  2  0  0  0  0
  4 12  1  0  0  0  0
  3 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2008-M570-s001-mod

>  <DOI>
10.3390/M570

$$$$

File : molbank-2008-M569-s002.mol

 20 22  0  0  0  0  0  0  0  0  1 V2000
   23.2016  -11.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8883  -12.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8883  -13.1087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0556  -13.5895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2230  -12.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2230  -13.1087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.0556  -14.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7209  -13.5895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5149  -12.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5149  -13.1087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3476  -13.5895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.1802  -12.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1802  -13.1087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.3476  -14.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6823  -13.5895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0343  -10.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0343  -11.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2016   -9.5604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3690  -10.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3690  -11.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  4  7  1  0  0  0  0
  3  2  2  0  0  0  0
  2  1  1  0  0  0  0
  3  8  1  0  0  0  0
  9  1  1  0  0  0  0
 11 10  1  0  0  0  0
 12  9  1  0  0  0  0
 13 11  1  0  0  0  0
 13 12  2  0  0  0  0
 11 14  1  0  0  0  0
 10  9  2  0  0  0  0
 10 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 16  1  0  0  0  0
  1 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20  1  1  0  0  0  0
 20 19  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2008-M569-s002

>  <DOI>
10.3390/M569

$$$$

File : molbank-2008-M569-s002-mod.mol

 20 22  0  0  0  0  0  0  0  0  1 V2000
    0.3953    1.4580    0.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1846   -0.0260    0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4589   -0.7615   -1.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1346   -2.0453   -0.8228 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3221   -0.8924    0.9908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3524   -2.1004    0.4893 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2684   -3.1792   -1.7408 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9662   -0.2913   -2.2607 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8703    1.7637    0.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8233    1.2395    0.9410 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0117    1.7670    0.5729 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5027    2.6323   -0.7692 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7827    2.6397   -0.4985 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3102    1.4777    1.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6182    0.3478    1.9439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8128    1.8857   -0.9149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3154    2.1961   -0.9632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3856    2.3440    0.4278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6748    1.6060    1.5641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1774    1.9164    1.5158 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  4  7  1  0  0  0  0
  3  2  2  0  0  0  0
  2  1  1  0  0  0  0
  3  8  1  0  0  0  0
  9  1  1  0  0  0  0
 11 10  1  0  0  0  0
 12  9  1  0  0  0  0
 13 11  1  0  0  0  0
 13 12  2  0  0  0  0
 11 14  1  0  0  0  0
 10  9  2  0  0  0  0
 10 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 16  1  0  0  0  0
  1 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20  1  1  0  0  0  0
 20 19  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2008-M569-s002-mod

>  <DOI>
10.3390/M569

$$$$

File : molbank-2008-M569-s001.mol

  7  7  0  0  0  0  0  0  0  0  1 V2000
   13.0259   -9.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0259  -10.8323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1932  -11.3130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3606   -9.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3606  -10.8323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1932  -12.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8585  -11.3130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  5  4  2  0  0  0  0
  3  6  1  0  0  0  0
  2  1  2  0  0  0  0
  2  7  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2008-M569-s001

>  <DOI>
10.3390/M569

$$$$

File : molbank-2008-M569-s001-mod.mol

  7  7  0  0  0  0  0  0  0  0  1 V2000
   -0.0169    1.3940    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2714    1.8279   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0700    0.7379   -0.0137 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2497   -0.3975   -0.0120 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5349    0.7428   -0.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6815    3.1221    0.0024 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  5  4  2  0  0  0  0
  3  6  1  0  0  0  0
  2  1  2  0  0  0  0
  2  7  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2008-M569-s001-mod

>  <DOI>
10.3390/M569

$$$$

File : molbank-2008-M568-s001.mol

 13 14  0  0  0  0  0  0  0  0999 V2000
    9.4402    1.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4349    0.7560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1440    0.3416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1505    1.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8603    1.5757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8558    0.7518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5658    0.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2809    0.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2814    1.5735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5708    1.9838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7167    0.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9917    0.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0000    0.7625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  3  6  2  0  0  0  0
  6  7  1  0  0  0  0
  1  2  2  0  0  0  0
  7  8  2  0  0  0  0
  5  4  2  0  0  0  0
  8  9  1  0  0  0  0
  4  1  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
  2  3  1  0  0  0  0
  8 12  1  0  0  0  0
  5  6  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2008-M568-s001

>  <DOI>
10.3390/M568

$$$$

File : molbank-2008-M568-s001-mod.mol

 13 14  0  0  0  0  0  0  0  0999 V2000
   -0.0168    1.3891    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1784   -0.6890   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1405    2.1058    0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3742    1.4337   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3935    0.0164   -0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6277   -0.6558   -0.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7846    0.0608   -0.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7657    1.4544   -0.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5898    2.1392   -0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2992   -0.7641    0.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1060   -0.6634   -0.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7151   -0.9921   -1.3052 F   0  0  0  0  0  0  0  0  0  0  0  0
  3  6  2  0  0  0  0
  6  7  1  0  0  0  0
  1  2  2  0  0  0  0
  7  8  2  0  0  0  0
  5  4  2  0  0  0  0
  8  9  1  0  0  0  0
  4  1  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
  2  3  1  0  0  0  0
  8 12  1  0  0  0  0
  5  6  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2008-M568-s001-mod

>  <DOI>
10.3390/M568

$$$$

File : molbank-2008-M567-s001.mol

 14 15  0  0  0  0  0  0  0  0999 V2000
    8.7985   -4.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7932   -5.0857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5024   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5089   -3.8553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2186   -4.2660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2141   -5.0898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9242   -5.5038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6392   -5.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6398   -4.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9291   -3.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0750   -5.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3500   -5.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3583   -5.0792    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.0625   -5.0875    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0  0  0  0
  1  2  2  0  0  0  0
  7  8  2  0  0  0  0
  5  4  2  0  0  0  0
  8  9  1  0  0  0  0
  4  1  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
  2  3  1  0  0  0  0
  8 12  1  0  0  0  0
  5  6  1  0  0  0  0
 11 13  1  0  0  0  0
  3  6  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2008-M567-s001

>  <DOI>
10.3390/M567

$$$$

File : molbank-2008-M567-s001-mod.mol

 14 15  0  0  0  0  0  0  0  0999 V2000
   -0.0168    1.3893    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1782   -0.6890   -0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1403    2.1060    0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3743    1.4338   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3935    0.0165   -0.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6275   -0.6556   -0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7846    0.0610   -0.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7657    1.4544   -0.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5896    2.1393   -0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2993   -0.7640    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1060   -0.6632   -0.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7146   -0.9921   -1.3059 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5023   -0.8810   -1.3836 F   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0  0  0  0
  1  2  2  0  0  0  0
  7  8  2  0  0  0  0
  5  4  2  0  0  0  0
  8  9  1  0  0  0  0
  4  1  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
  2  3  1  0  0  0  0
  8 12  1  0  0  0  0
  5  6  1  0  0  0  0
 11 13  1  0  0  0  0
  3  6  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2008-M567-s001-mod

>  <DOI>
10.3390/M567

$$$$

File : molbank-2008-M566-s003.mol

 33 33  0  0  0  0  0  0  0  0999 V2000
   -1.4190   -4.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4190   -5.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7045   -5.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0099   -5.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0099   -4.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7045   -4.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7219   -4.1889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1310   -4.1889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7045   -3.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0074   -2.9543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4165   -2.9543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1285   -3.3654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2330   -6.4673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1761   -6.4673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4165   -2.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7045   -1.7211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7045   -0.8990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1285   -1.7211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8405   -2.1322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1285   -0.8990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0074   -0.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0074    0.3342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7194    0.7453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7194    1.5674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.9771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1360    3.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1360    4.0181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8430    4.4263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8430    5.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5500    5.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5500    6.4673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5500   -1.7225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  5  7  2  0
  1  8  2  0
  6  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
  3 13  1  0
  3 14  1  0
 11 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 18 20  2  0
 17 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 19 33  1  0
M  END
>  <MOL_ID>
molbank-2008-M566-s003

>  <DOI>
10.3390/M566

$$$$

File : molbank-2008-M566-s003-mod.mol

 33 33  0  0  0  0  0  0  0  0999 V2000
   -0.0185    1.5110    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9371   -0.4807   -1.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3543    0.0446   -0.8675 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3202    1.5594   -0.8542 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2938    2.1893    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0963    2.2211   -1.5123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0595    2.1352    0.0188 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5444    3.3363    0.7434 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9041    3.9840    0.6932 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5734    3.8690    1.5066 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3018    3.4520    1.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9597   -2.0103   -1.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4287    0.0392   -2.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8377    5.0789    2.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4772    5.8181    2.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0510    6.3131    1.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4646    4.6986    3.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7953    5.6512    4.4918 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6696    3.5361    3.8639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3659    7.0523    1.4719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9398    7.5473    0.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2547    8.2865    0.3987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8285    8.7815   -0.9304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1434    9.5207   -0.6745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7172   10.0157   -2.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0321   10.7549   -1.7477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6060   11.2499   -3.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9209   11.9892   -2.8210 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4947   12.4841   -4.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8096   13.2234   -3.8942 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3834   13.7184   -5.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1948    5.3586    5.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  5  7  2  0
  1  8  2  0
  6  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
  3 13  1  0
  3 14  1  0
 11 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 18 20  2  0
 17 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 19 33  1  0
M  END
>  <MOL_ID>
molbank-2008-M566-s003-mod

>  <DOI>
10.3390/M566

$$$$

File : molbank-2008-M566-s002.mol

 29 29  0  0  0  0  0  0  0  0999 V2000
   -0.7120   -3.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7120   -4.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0025   -4.6129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7170   -4.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7170   -3.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0025   -2.9629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.9643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4240   -2.9643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0025   -2.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7095   -1.7297    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4215   -2.1408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5260   -5.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5309   -5.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7095   -0.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0025   -0.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0025    0.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4215   -0.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1335   -0.9076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4215    0.3256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.7367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.5588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4265    1.9699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4265    2.7920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1360    3.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1360    4.0181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8430    4.4263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8430    5.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8430   -0.4979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  5  7  2  0
  1  8  2  0
  6  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
  3 13  1  0
  3 14  1  0
 11 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 18 20  2  0
 17 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 19 29  1  0
M  END
>  <MOL_ID>
molbank-2008-M566-s002

>  <DOI>
10.3390/M566

$$$$

File : molbank-2008-M566-s002-mod.mol

 29 29  0  0  0  0  0  0  0  0999 V2000
   -0.0185    1.5110    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9371   -0.4807   -1.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3543    0.0446   -0.8675 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3202    1.5594   -0.8542 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2938    2.1893    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0963    2.2211   -1.5123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0595    2.1352    0.0188 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5444    3.3363    0.7434 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9041    3.9840    0.6932 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5734    3.8690    1.5066 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3018    3.4520    1.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9597   -2.0103   -1.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4287    0.0392   -2.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8377    5.0789    2.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4772    5.8181    2.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0510    6.3131    1.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4646    4.6986    3.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7953    5.6512    4.4918 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6696    3.5361    3.8639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3659    7.0523    1.4719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9398    7.5473    0.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2547    8.2865    0.3987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8285    8.7815   -0.9304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1434    9.5207   -0.6745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7172   10.0157   -2.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0321   10.7549   -1.7477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6060   11.2499   -3.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1948    5.3586    5.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  5  7  2  0
  1  8  2  0
  6  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
  3 13  1  0
  3 14  1  0
 11 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 18 20  2  0
 17 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 19 29  1  0
M  END
>  <MOL_ID>
molbank-2008-M566-s002-mod

>  <DOI>
10.3390/M566

$$$$

File : molbank-2008-M566-s001.mol

 25 25  0  0  0  0  0  0  0  0999 V2000
   -0.0050   -2.1501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0050   -2.9751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7095   -3.3876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4240   -2.9751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4240   -2.1501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7095   -1.7376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1360   -1.7390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7170   -1.7390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7095   -0.9154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4215   -0.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0025   -0.5044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.9154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1811   -4.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2380   -4.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0025    0.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7095    0.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7095    1.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4265    0.3178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.5510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4215    1.9620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4215    2.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1335    3.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1335    4.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1360    0.7274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  5  7  2  0
  1  8  2  0
  6  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
  3 13  1  0
  3 14  1  0
 11 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 18 20  2  0
 17 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 19 25  1  0
M  END
>  <MOL_ID>
molbank-2008-M566-s001

>  <DOI>
10.3390/M566

$$$$

File : molbank-2008-M566-s001-mod.mol

 25 25  0  0  0  0  0  0  0  0999 V2000
   -0.0185    1.5110    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9371   -0.4807   -1.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3543    0.0446   -0.8675 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3202    1.5594   -0.8542 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2938    2.1893    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0963    2.2211   -1.5123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0595    2.1352    0.0188 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5444    3.3363    0.7434 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9041    3.9840    0.6932 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5734    3.8690    1.5066 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3018    3.4520    1.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9597   -2.0103   -1.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4287    0.0392   -2.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8377    5.0789    2.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4772    5.8181    2.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0510    6.3131    1.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4646    4.6986    3.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7953    5.6512    4.4918 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6696    3.5361    3.8639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3659    7.0523    1.4719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9398    7.5473    0.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2547    8.2865    0.3987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8285    8.7815   -0.9304 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1948    5.3586    5.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  5  7  2  0
  1  8  2  0
  6  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
  3 13  1  0
  3 14  1  0
 11 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 18 20  2  0
 17 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 19 25  1  0
M  END
>  <MOL_ID>
molbank-2008-M566-s001-mod

>  <DOI>
10.3390/M566

$$$$

File : molbank-2008-M565-s001.mol

 22 24  0  0  0  0  0  0  0  0999 V2000
   -4.5677    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5677    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2552    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9531    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9531    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2552    3.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6563    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6458    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6458    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6563    3.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8646    3.0104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8646    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6563   -1.5104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9583    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9583   -1.5104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2552   -2.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5573   -1.5104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5573    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2552    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8646    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9583   -3.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5573   -3.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
 18 20  2  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2008-M565-s001

>  <DOI>
10.3390/M565

$$$$

File : molbank-2008-M565-s001-mod.mol

 22 24  0  0  0  0  0  0  0  0999 V2000
    3.7990    0.9224    4.5658 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3626    2.1022    4.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7070    2.2340    2.7878 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4915    1.1913    1.8976 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9400    0.0113    2.3447 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5894   -0.1167    3.6829 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8652    1.4105    0.4531 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8214    0.1339   -0.2679 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6656   -0.7438   -0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7066   -1.1737    1.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5274    0.8128    5.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5325    2.9176    4.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1619    2.1081   -0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8112   -0.2254   -1.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8032   -1.6058   -1.7333 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2415   -2.0451   -2.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8953   -1.0192   -2.9526 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8230    0.3432   -2.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7789    0.6651   -1.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6771    1.1713   -2.5613 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0267   -2.1212   -0.7106 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2325   -3.4179   -2.6970 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
 18 20  2  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2008-M565-s001-mod

>  <DOI>
10.3390/M565

$$$$

File : molbank-2008-M564-s001.mol

 10  8  0  0  0  0  0  0  0  0999 V2000
    2.5261   -6.4629    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.4597   -5.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4597   -7.5249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0305   -6.4629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0305   -4.9585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5349   -6.4629    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0394   -6.4629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0394   -4.9585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5438   -6.4629    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4250   -6.5292    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2008-M564-s001

>  <DOI>
10.3390/M564

$$$$

File : molbank-2008-M564-s001-mod.mol

 10  8  0  0  0  0  0  0  0  0999 V2000
   -0.0069    1.4493    0.0055 N   0  0  3  0  0  0  0  0  0  0  0  0
    0.0612    0.0070    0.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1708    2.1631   -0.4943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1774    2.1319    0.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2260    1.4963    0.6763 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2415    3.4900    0.0040 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4494    4.1495    0.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5456    3.4755    0.2989 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4962    5.5181   -0.0223 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708   10.5181    5.6763 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2008-M564-s001-mod

>  <DOI>
10.3390/M564

$$$$

File : molbank-2008-M563-s001.mol

 17 19  0  0  0  0  0  0  0  0999 V2000
    5.4825    1.0075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2125   -0.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.9700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6600    0.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9325    1.4775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3425    1.9800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2500   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.9375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6725   -1.9800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1725   -0.5650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0125    0.3500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6100   -0.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6950   -1.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1325   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4825    0.7075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3975    1.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9600    1.3175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  7 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
M  END
>  <MOL_ID>
molbank-2008-M563-s001

>  <DOI>
10.3390/M563

$$$$

File : molbank-2008-M563-s001-mod.mol

 17 19  0  0  0  0  0  0  0  0999 V2000
   -0.0158    1.3149    0.0093 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1956   -0.6964   -0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3961    0.0215   -0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3299    1.4188   -0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0927    2.0298    0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7008   -0.6780   -0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9193   -0.0887   -0.0439 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8628   -1.1287   -0.0569 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1869   -2.2581   -0.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8791   -1.9814   -0.0375 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7805   -3.6182   -0.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1665   -3.7964   -0.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6766   -5.0784   -0.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8749   -6.1261   -0.0892 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5616   -6.0015   -0.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9686   -4.7557   -0.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  7 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
M  END
>  <MOL_ID>
molbank-2008-M563-s001-mod

>  <DOI>
10.3390/M563

$$$$

File : molbank-2008-M562-s001.mol

 61 50  0  0  0  0  0  0  0  0999 V2000
   -3.6719   -4.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6719   -5.6823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8542   -2.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4427   -2.4271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8542   -6.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4427   -7.3542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5781   -8.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8438   -8.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3177   -8.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7448   -8.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6927   -5.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6927   -3.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8802   -6.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4792   -6.9271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8802   -2.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4792   -1.9948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5990   -0.8385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1771   -0.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7031   -0.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7240   -0.8385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5781   -7.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5781   -9.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1406    0.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4010   -9.9635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4583    0.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4583   -1.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2031    6.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2031    5.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0052    7.5365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0104    6.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5052    6.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0000    6.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4948    6.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2448    4.7917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2656    4.7917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0104    3.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4948    3.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4740    2.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0000    2.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8750    1.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4115    3.2292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3906    3.2292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6458    1.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1615    1.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1823    1.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6615    1.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7813    4.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0260    4.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3906    6.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4115    6.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0052    7.5729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8021    7.5729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6146    9.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1615    9.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3229    9.9583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5729    9.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8542    7.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3021    6.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2448    5.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8490    7.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4010    6.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  3  0  0  0  0
  9 10  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  3  0  0  0  0
 19 20  1  0  0  0  0
  4 20  1  0  0  0  0
 10 14  1  0  0  0  0
 21 22  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  3  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 30 35  1  0  0  0  0
 35 36  1  0  0  0  0
 34 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 37 39  1  0  0  0  0
 42 43  1  0  0  0  0
 41 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  2  0  0  0  0
 44 46  1  0  0  0  0
 42 47  1  0  0  0  0
 41 48  1  0  0  0  0
 47 49  1  0  0  0  0
 48 50  1  0  0  0  0
 49 51  3  0  0  0  0
 50 52  3  0  0  0  0
 51 53  1  0  0  0  0
 52 54  1  0  0  0  0
 53 55  1  0  0  0  0
 54 55  1  0  0  0  0
 57 58  1  0  0  0  0
 60 61  1  0  0  0  0
A  023
Co2(CO)6
A  024
Co2(CO)6
A  029
Co2(CO)6
A  056
Co2(CO)6
A  059
Co2(CO)6
M  END
>  <MOL_ID>
molbank-2008-M562-s001

>  <DOI>
10.3390/M562

$$$$

File : molbank-2008-M562-s001-mod.mol

 61 50  0  0  0  0  0  0  0  0999 V2000
   -0.0157    1.3058    0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2789    2.0771    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2563    3.0558    1.0421 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3171   -0.7399   -0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2454   -1.8637    0.8647 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2449   -2.8559    0.6230 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0394   -3.0592    1.8460 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6618   -3.1082    2.8419 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4748   -3.0285    4.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7272   -0.2172    4.8643 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7063    1.0926    4.8614 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4346   -0.9915    4.8885 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4816   -2.0274    3.9053 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3897    1.8255    4.8833 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4484    2.9362    3.9860 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4936    3.9616    4.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6606    4.1953    3.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0225    4.2389    2.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2041    4.1112    0.8687 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7272   10.7688    9.8969 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7480    9.2389    9.8885 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7480   15.7688   14.8969 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7480   20.7688   19.8969 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7480   27.2986   24.9053 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7687   25.7688   24.8969 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7687   33.8285   29.9137 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7895   32.2986   29.9053 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.7895   38.8285   34.9137 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.7895   47.3340   40.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.8096   45.8516   40.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.3349   44.7732   40.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.4732   43.8285   40.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.6714   44.5788   39.9137 O   0  0  0  0  0  0  0  0  0  0  0  0
   43.1455   47.7951   40.2280 O   0  0  0  0  0  0  0  0  0  0  0  0
   44.1045   46.7379   40.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.6219   44.4793   40.9736 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.1010   46.8568   41.2513 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.7975   45.8187   41.6376 C   0  0  0  0  0  0  0  0  0  0  0  0
   50.7975   52.7951   46.6376 C   0  0  0  0  0  0  0  0  0  0  0  0
   57.5528   61.6799   51.6468 O   0  0  0  0  0  0  0  0  0  0  0  0
   56.1783   58.2377   54.8234 O   0  0  0  0  0  0  0  0  0  0  0  0
   56.7963   58.3197   53.5375 C   0  0  0  0  0  0  0  0  0  0  0  0
   57.5722   60.2511   51.6389 C   0  0  0  0  0  0  0  0  0  0  0  0
   55.7975   58.8318   52.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
   56.1583   59.7295   51.6489 C   0  0  0  0  0  0  0  0  0  0  0  0
   57.0541   57.7951   55.8622 C   0  0  0  0  0  0  0  0  0  0  0  0
   58.8502   62.2789   51.6376 C   0  0  0  0  0  0  0  0  0  0  0  0
   57.6342   58.9653   56.5438 C   0  0  0  0  0  0  0  0  0  0  0  0
   59.2172   62.6720   53.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
   58.1096   59.9716   56.9281 C   0  0  0  0  0  0  0  0  0  0  0  0
   59.4003   62.8603   54.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
   58.7637   61.2648   57.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
   59.5387   62.9014   55.6227 C   0  0  0  0  0  0  0  0  0  0  0  0
   59.6628   61.5693   56.1250 O   0  0  0  0  0  0  0  0  0  0  0  0
   64.6628   67.9014   62.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
   69.6628   74.4312   67.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
   69.6835   72.9014   67.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
   74.6835   79.4312   72.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
   79.6835   85.9610   77.2102 C   0  0  0  0  0  0  0  0  0  0  0  0
   79.7043   84.4312   77.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  3  0  0  0  0
  9 10  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  3  0  0  0  0
 19 20  1  0  0  0  0
  4 20  1  0  0  0  0
 10 14  1  0  0  0  0
 21 22  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  3  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 30 35  1  0  0  0  0
 35 36  1  0  0  0  0
 34 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 37 39  1  0  0  0  0
 42 43  1  0  0  0  0
 41 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  2  0  0  0  0
 44 46  1  0  0  0  0
 42 47  1  0  0  0  0
 41 48  1  0  0  0  0
 47 49  1  0  0  0  0
 48 50  1  0  0  0  0
 49 51  3  0  0  0  0
 50 52  3  0  0  0  0
 51 53  1  0  0  0  0
 52 54  1  0  0  0  0
 53 55  1  0  0  0  0
 54 55  1  0  0  0  0
 57 58  1  0  0  0  0
 60 61  1  0  0  0  0
A  023
Co2(CO)6
A  024
Co2(CO)6
A  029
Co2(CO)6
A  056
Co2(CO)6
A  059
Co2(CO)6
M  END
>  <MOL_ID>
molbank-2008-M562-s001-mod

>  <DOI>
10.3390/M562

$$$$

File : molbank-2008-M561-s001.mol

 14 14  0  0  0  0  0  0  0  0999 V2000
   -3.8950    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8950   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5950   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2975   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2975    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5950    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1950   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0025    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1975    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9000   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
>  <MOL_ID>
molbank-2008-M561-s001

>  <DOI>
10.3390/M561

$$$$

File : molbank-2008-M561-s001-mod.mol

 14 14  0  0  0  0  0  0  0  0999 V2000
    0.7650    0.0556    1.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0046   -0.0082   -0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4351    0.6393   -1.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6207    1.3476   -1.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3810    1.4114   -0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9506    0.7639    1.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1623   -0.7059   -0.0583 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5486    2.1084   -0.0200 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4616    3.4446   -0.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7133    4.2740   -0.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3796    3.9822   -0.1008 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3428    5.7319   -0.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4208    6.7764   -0.4691 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1821    6.0633   -0.2994 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
>  <MOL_ID>
molbank-2008-M561-s001-mod

>  <DOI>
10.3390/M561

$$$$

File : molbank-2009-M590-s001.mol

 17 18  0  0  0  0  0  0  0  0999 V2000
  113.0000  274.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   85.2872  226.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  113.0000  210.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  140.7128  226.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  140.7128  258.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   85.2872  258.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  113.0000  306.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  171.1466  267.8885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  189.9557  242.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  171.1466  216.1115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  181.0352  185.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  165.0352  157.9649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  181.0352  130.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  213.0352  130.2521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   57.5744  210.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  165.0352  102.5393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.8616  226.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  6  2  0  0  0  0
  2  6  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  2 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2009-M590-s001

>  <DOI>
10.3390/M590

$$$$

File : molbank-2009-M590-s001-mod.mol

 17 18  0  0  0  0  0  0  0  0999 V2000
   -0.0168    1.3896    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2970    1.4683   -0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4052    0.0897   -0.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2421   -0.6760   -0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1136    2.0682    0.0025 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5333    2.2345    0.0214 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0225   -1.0503    0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3795   -2.2282   -0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9759   -2.0209   -0.0185 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9888   -3.0791   -0.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4462   -3.3683    1.3971 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4882   -4.4568    1.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8300   -4.9507    0.3328 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4252    2.2236   -0.0182 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0367   -4.8778    2.5317 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2559    3.6425   -0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  6  2  0  0  0  0
  2  6  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  2 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2009-M590-s001-mod

>  <DOI>
10.3390/M590

$$$$

File : molbank-2009-M589-s001.mol

 40 45  0  0  0  0  0  0  0  0999 V2000
   95.8831  143.3219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   67.0239  126.9556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   67.0239   93.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   95.8831   77.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  124.3601   94.4396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  124.3601  126.2931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  151.9453  142.2198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  179.5304   94.4396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  179.5304  126.2931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  151.9453   78.5128    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  151.9453  174.0733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  207.1187   78.5128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  207.1187   46.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  234.7038   30.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  262.2889   46.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  262.2889   78.5128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  234.7038   94.4396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  207.1187  142.2198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  234.7038  126.2931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  262.2889  142.2198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  262.2889  174.0733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  234.7038  190.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  207.1187  174.0733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  289.8740  190.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  273.9472  217.5851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  305.8007  162.4117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  317.4623  205.9267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  345.0474  190.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  372.6325  205.9267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  372.6325  237.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  345.0474  253.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  317.4623  237.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  400.2176  253.7070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  427.8059  301.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  455.3910  285.5604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  482.9761  301.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  482.9761  333.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  455.3910  349.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  427.8059  333.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  400.2176  285.5604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
 12 17  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  8 12  1  0  0  0  0
 18 23  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
  9 18  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  2  0  0  0  0
 27 32  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 24 27  1  0  0  0  0
 30 33  1  0  0  0  0
 34 39  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 33 40  2  0  0  0  0
 34 40  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2009-M589-s001

>  <DOI>
10.3390/M589

$$$$

File : molbank-2009-M589-s001-mod.mol

 40 45  0  0  0  0  0  0  0  0999 V2000
    2.1778   -0.0634   -0.8007 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5078   -0.4210   -0.6589 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8484   -1.5994   -0.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8658   -2.4300    0.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214   -2.0798    0.3343 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1883   -0.8813   -0.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2643   -0.4874   -0.4206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7159   -2.7195    0.4886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0708   -1.7174   -0.3931 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5394   -2.8964    0.8164 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6276    0.3534    0.6763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7573   -3.5955    1.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3995   -4.7863    1.6993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3762   -5.5966    2.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7081   -5.2316    2.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0696   -4.0526    1.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1029   -3.2329    0.9820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1721   -1.8684   -1.2402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1809   -0.9134   -1.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2650   -1.0628   -2.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3472   -2.1618   -2.9252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3447   -3.1144   -2.9205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2576   -2.9709   -2.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7327   -2.3491   -3.9975 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8318   -3.7369   -4.2864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7917   -1.5980   -3.4198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3284   -1.5524   -5.5161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6261   -0.2125   -5.6914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3073    0.4191   -6.8755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6825   -0.2972   -7.8989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3849   -1.6494   -7.7151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7094   -2.2681   -6.5258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3637    0.3229   -9.0765 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8508    0.8000  -10.8841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7759    1.6429  -11.5071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4453    2.2686  -12.6906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2014    2.0640  -13.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2805    1.2306  -12.6513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5963    0.5982  -11.4672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1938    0.1326   -9.6170 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
 12 17  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  8 12  1  0  0  0  0
 18 23  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
  9 18  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  2  0  0  0  0
 27 32  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 24 27  1  0  0  0  0
 30 33  1  0  0  0  0
 34 39  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 33 40  2  0  0  0  0
 34 40  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2009-M589-s001-mod

>  <DOI>
10.3390/M589

$$$$

File : molbank-2009-M588-s001.mol

 23 25  0  0  0  0  0  0  0  0999 V2000
    4.4347   -4.9498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4362   -4.9536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9489   -4.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4497   -3.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4383   -3.2008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9339   -4.0696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9583   -2.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3693   -3.3662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2444   -2.8615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2444   -1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3673   -1.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5036   -2.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5038   -1.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5501   -1.5573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9594   -2.3624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5513   -3.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2375   -0.5917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9473   -4.0753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8176   -4.5774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9372   -5.8321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0609   -6.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9270   -2.3268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9233   -1.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  2  0  0  0  0
  2  3  1  0  0  0  0
 10 11  1  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5 22  1  0  0  0  0
  3 18  1  0  0  0  0
  1 20  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
  1  2  2  0  0  0  0
 14 17  2  0  0  0  0
  7 15  2  0  0  0  0
  4  7  1  0  0  0  0
  3  4  2  0  0  0  0
 18 19  1  0  0  0  0
 12  8  2  0  0  0  0
 20 21  1  0  0  0  0
  8  9  1  0  0  0  0
  4  5  1  0  0  0  0
 22 23  1  0  0  0  0
G   18  3
OMe
G   20  1
OMe
G   22  5
OMe
M  STY  3   1 SUP   2 SUP   3 SUP
M  SLB  3   1   1   2   2   3   3
M  SAL   1  2  18  19
M  SBL   1  1   9
M  SMT   1 OMe
M  SBV   1   9   -1.0000    0.0000
M  SAL   2  2  20  21
M  SBL   2  1  10
M  SMT   2 OMe
M  SBV   2  10    0.5000    0.8800
M  SAL   3  2  22  23
M  SBL   3  1   8
M  SMT   3 OMe
M  SBV   3   8    0.5100   -0.8800
M  END
>  <MOL_ID>
molbank-2009-M588-s001

>  <DOI>
10.3390/M588

$$$$

File : molbank-2009-M588-s001-mod.mol

 23 25  0  0  0  0  0  0  0  0999 V2000
   -0.0404    1.4246    0.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2472    2.0822    0.2536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4347    1.3753    0.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4189   -0.0149    0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1917   -0.6720   -0.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0147    0.0522   -0.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6705   -0.7726    0.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3626    1.2222   -3.7861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6538    1.0043   -4.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4648    0.0826   -3.5971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9924   -0.6249   -2.5120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8799    0.5210   -2.7019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6892   -0.4108   -2.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9404   -1.0187   -0.9322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6435   -0.4624   -0.8764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5445    0.5430   -1.9995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3748   -1.8677   -0.1743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6117    2.0195    0.4454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5505    3.4309    0.6600 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1201    2.1281    0.0546 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0245    3.5356    0.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1641   -2.0120   -0.3896 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1176   -2.6108   -0.5912 C   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  2  0  0  0  0
  2  3  1  0  0  0  0
 10 11  1  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5 22  1  0  0  0  0
  3 18  1  0  0  0  0
  1 20  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
  1  2  2  0  0  0  0
 14 17  2  0  0  0  0
  7 15  2  0  0  0  0
  4  7  1  0  0  0  0
  3  4  2  0  0  0  0
 18 19  1  0  0  0  0
 12  8  2  0  0  0  0
 20 21  1  0  0  0  0
  8  9  1  0  0  0  0
  4  5  1  0  0  0  0
 22 23  1  0  0  0  0
G   18  3
OMe
G   20  1
OMe
G   22  5
OMe
M  STY  3   1 SUP   2 SUP   3 SUP
M  SLB  3   1   1   2   2   3   3
M  SAL   1  2  18  19
M  SBL   1  1   9
M  SMT   1 OMe
M  SBV   1   9   -1.0000    0.0000
M  SAL   2  2  20  21
M  SBL   2  1  10
M  SMT   2 OMe
M  SBV   2  10    0.5000    0.8800
M  SAL   3  2  22  23
M  SBL   3  1   8
M  SMT   3 OMe
M  SBV   3   8    0.5100   -0.8800
M  END
>  <MOL_ID>
molbank-2009-M588-s001-mod

>  <DOI>
10.3390/M588

$$$$

File : molbank-2009-M587-s001.mol

 18 20  0  0  0  0  0  0  0  0999 V2000
   -2.0000    0.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2500    0.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8500    0.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3500   -0.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9500   -0.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3500    0.6250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1000   -0.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000   -0.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5500    0.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   -1.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4500    0.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3000   -1.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8500   -0.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -0.5250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.1750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -0.6750    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  2  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
  8 10  1  0  0  0  0
 15 16  1  0  0  0  0
 13 17  1  0  0  0  0
  5 18  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2009-M587-s001

>  <DOI>
10.3390/M587

$$$$

File : molbank-2009-M587-s001-mod.mol

 18 20  0  0  0  0  0  0  0  0999 V2000
   -0.0170    1.4059    0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1590    2.0888    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2031   -0.6655   -0.0130 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3741    1.3828   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3769    0.0326   -0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9690   -0.9054    0.0064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4282   -2.1339   -0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9278   -2.0042   -0.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1789   -3.4141   -0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5723   -3.4071    0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4928   -4.6265   -0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2663   -4.6010    0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1950   -5.8149   -0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5788   -5.8039   -0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4560   -7.3020   -0.0175 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.0022   -4.5947    0.0223 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0120    2.3277   -0.0237 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  2  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
  8 10  1  0  0  0  0
 15 16  1  0  0  0  0
 13 17  1  0  0  0  0
  5 18  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2009-M587-s001-mod

>  <DOI>
10.3390/M587

$$$$

File : molbank-2009-M586-s001.mol

 18 18  0  0  0  0  0  0  0  0999 V2000
   -3.9675    2.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9675    1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4675    1.0600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5925    1.0600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0275    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9675   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9675   -2.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4675   -1.0600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9675   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2175   -2.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2800   -2.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0275   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2800    0.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2175    0.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5275   -1.0600    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5275    0.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5275   -2.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0275   -1.0600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2009-M586-s001

>  <DOI>
10.3390/M586

$$$$

File : molbank-2009-M586-s001-mod.mol

 18 18  0  0  0  0  0  0  0  0999 V2000
   -4.3103    4.9039    1.8092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1965    4.8303    1.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3415    5.8647    1.4588 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7293    6.9961    2.1188 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7665    3.5797    0.6122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8958    2.5818    0.6197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9463    2.8588    1.1587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7382    1.3815    0.0273 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7497    0.4188    0.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0827    0.8083    0.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0788   -0.1444    0.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7499   -1.4847    0.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4235   -1.8757    0.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4229   -0.9285    0.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0236   -2.6969    0.4093 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4383   -3.8375    1.0222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1645   -2.0320    0.9341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4134   -3.1450   -1.1366 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2009-M586-s001-mod

>  <DOI>
10.3390/M586

$$$$

File : molbank-2009-M585-s001.mol

 31 32  0  0  0  0  0  0  0  0999 V2000
  335.6220  370.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  318.3020  360.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  318.3020  340.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  335.6220  330.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  352.9420  340.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  352.9420  360.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  335.6220  310.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  346.3600  303.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  318.3020  300.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  318.3020  280.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  300.9820  270.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  300.9820  250.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  318.3020  240.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  335.6220  250.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  335.6220  270.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  318.3020  220.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  300.9820  210.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  283.6600  220.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  300.9820  190.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  283.6600  180.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  283.6600  160.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  266.3400  150.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  266.3400  130.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  249.0200  120.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  249.0200  100.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  231.7000   90.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  231.7000   70.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  214.3780   60.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  214.3780   40.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  197.0580   30.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  197.0580   10.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
 10 15  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  9 10  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2009-M585-s001

>  <DOI>
10.3390/M585

$$$$

File : molbank-2009-M585-s001-mod.mol

 31 32  0  0  0  0  0  0  0  0999 V2000
    0.5381    2.5168   -1.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2455    2.5426   -2.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4938    1.9503   -2.3222 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9955    1.3423   -1.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2175    1.3599   -0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0344    1.9375    0.0019 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3189    0.6961   -1.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9121    0.6877   -2.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7739    0.1347   -0.0841 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0034   -0.4657   -0.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3720   -1.2988   -1.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6137   -1.8969   -1.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4977   -1.6729   -0.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1355   -0.8456    0.9506 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8961   -0.2429    0.9623 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7207   -2.2655   -0.1117 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5988   -1.8398   -1.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3249   -0.8980   -1.7395 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9260   -2.5367   -1.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7310   -1.8593   -2.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0785   -2.5669   -2.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8835   -1.8895   -3.5678 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2310   -2.5970   -3.7251 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0360   -1.9196   -4.8359 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3835   -2.6271   -4.9933 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1886   -1.9498   -6.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5360   -2.6573   -6.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3411   -1.9799   -7.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6885   -2.6874   -7.5296 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4936   -2.0101   -8.6404 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8410   -2.7176   -8.7977 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
 10 15  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  9 10  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2009-M585-s001-mod

>  <DOI>
10.3390/M585

$$$$

File : molbank-2009-M584-s001.mol

 33 34  0  0  0  0  0  0  0  0999 V2000
  337.3529  365.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  321.7649  356.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  321.7649  338.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  337.3529  329.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  352.9427  338.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  352.9427  356.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  337.3529  311.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  321.7649  302.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  321.7649  284.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  306.1769  275.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  306.1769  257.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  321.7649  248.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  337.3529  257.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  337.3529  275.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  347.0189  305.9200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  321.7649  230.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  306.1769  221.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  290.5889  230.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  306.1769  203.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  290.5889  194.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  290.5889  176.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  274.9991  167.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  274.9991  149.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  259.4111  140.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  259.4111  122.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  243.8231  113.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  243.8231   95.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  228.2351   86.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  228.2351   68.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  212.6453   59.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  212.6453   41.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  197.0573   32.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  197.0573   14.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  9 14  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  8  9  1  0  0  0  0
  7 15  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2009-M584-s001

>  <DOI>
10.3390/M584

$$$$

File : molbank-2009-M584-s001-mod.mol

 33 34  0  0  0  0  0  0  0  0999 V2000
    0.5381    2.5168   -1.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2455    2.5426   -2.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4938    1.9503   -2.3222 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9955    1.3423   -1.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2175    1.3599   -0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0344    1.9375    0.0019 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3189    0.6961   -1.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7739    0.1347   -0.0841 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0034   -0.4657   -0.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3720   -1.2988   -1.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6137   -1.8969   -1.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4977   -1.6729   -0.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1355   -0.8456    0.9506 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8961   -0.2429    0.9623 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9121    0.6877   -2.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7207   -2.2655   -0.1117 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5988   -1.8398   -1.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3249   -0.8980   -1.7395 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9260   -2.5367   -1.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7310   -1.8593   -2.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0785   -2.5669   -2.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8835   -1.8895   -3.5678 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2310   -2.5970   -3.7251 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0360   -1.9196   -4.8359 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3835   -2.6271   -4.9933 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1886   -1.9498   -6.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5360   -2.6573   -6.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3411   -1.9799   -7.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6885   -2.6874   -7.5296 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4936   -2.0101   -8.6404 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8410   -2.7176   -8.7977 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6461   -2.0402   -9.9085 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9935   -2.7477  -10.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  9 14  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  8  9  1  0  0  0  0
  7 15  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <MOL_ID>
molbank-2009-M584-s001-mod

>  <DOI>
10.3390/M584

$$$$

File : molecules-02-M42-s001.mol

 20 20  0  0  0  0  0  0  0  0999 V2000
    6.2870   -1.6958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9875   -0.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3417   -0.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6917   -0.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0458   -0.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3958   -0.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7500   -0.5583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1000   -0.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4542   -0.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1958   -0.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8417   -0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4917   -0.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1375   -0.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6375   -0.5708    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.2870   -0.9458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329   -0.5729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350    0.1765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2855    0.5515    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6339    0.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2863    1.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  1  0  0  0  0
  4  5  1  0  0  0  0
 10 11  1  0  0  0  0
 15  1  2  0  0  0  0
 11 12  1  0  0  0  0
  5  6  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
  2  3  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  4  1  0  0  0  0
  8  9  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14  2  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-02-M42-s001

>  <DOI>
10.3390/M42

$$$$

File : molecules-02-M42-s001-mod.mol

 20 20  0  0  0  0  0  0  0  0999 V2000
    1.3426    2.0048   -2.1973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0187    1.5258    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4333   -0.5336    0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4126   -2.0635    0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8479   -2.5931    0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8272   -4.1229    0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2626   -4.6525    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2418   -6.1823    0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6772   -6.7119    0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6565   -8.2417    0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0918   -8.7713    0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0711  -10.3012    0.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3557    2.0329    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.9482    2.2619   -1.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3378    2.8260   -1.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0036    2.7123   -0.0235 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2207    3.2067    1.0695 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.0247    2.2746    1.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0734    3.2367    2.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  1  0  0  0  0
  4  5  1  0  0  0  0
 10 11  1  0  0  0  0
 15  1  2  0  0  0  0
 11 12  1  0  0  0  0
  5  6  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
  2  3  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  4  1  0  0  0  0
  8  9  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14  2  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-02-M42-s001-mod

>  <DOI>
10.3390/M42

$$$$

File : molecules-02-M41-s001.mol

 19 19  0  0  0  0  0  0  0  0999 V2000
    9.8250    0.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8250   -0.4958    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   10.4745   -0.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1240   -0.4958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1240    0.2542    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.4745   -1.6208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7074    0.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1750   -0.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5292   -0.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8792   -0.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2333   -0.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5833   -0.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9375   -0.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2875   -0.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6417   -0.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9917   -0.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3458   -0.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6958   -0.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0500   -0.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0
  9 10  1  0  0  0  0
  1  5  1  0  0  0  0
 10 11  1  0  0  0  0
  1  2  1  0  0  0  0
 11 12  1  0  0  0  0
  3  6  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  5  7  1  0  0  0  0
 14 15  1  0  0  0  0
  2  3  1  0  0  0  0
 15 16  1  0  0  0  0
  2  8  1  0  0  0  0
 16 17  1  0  0  0  0
  3  4  1  0  0  0  0
 17 18  1  0  0  0  0
  8  9  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-02-M41-s001

>  <DOI>
10.3390/M41

$$$$

File : molecules-02-M41-s001-mod.mol

 19 19  0  0  0  0  0  0  0  0999 V2000
   -0.0188    1.5367    0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4048    1.9064   -0.0011 N   0  0  3  0  0  0  0  0  0  0  0  0
    2.1432    0.7881   -0.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4203   -0.3375   -0.0133 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.3582    0.7959   -0.0261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6652   -0.5565    1.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9300    3.2740    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1263    3.7432    1.4434 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6747    5.1716    1.4451 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8711    5.6408    2.8881 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4195    7.0691    2.8897 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6158    7.5384    4.3327 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1643    8.9667    4.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3606    9.4359    5.7773 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9090   10.8643    5.7790 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1054   11.3335    7.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6538   12.7618    7.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8501   13.2311    8.6666 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0
  9 10  1  0  0  0  0
  1  5  1  0  0  0  0
 10 11  1  0  0  0  0
  1  2  1  0  0  0  0
 11 12  1  0  0  0  0
  3  6  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  5  7  1  0  0  0  0
 14 15  1  0  0  0  0
  2  3  1  0  0  0  0
 15 16  1  0  0  0  0
  2  8  1  0  0  0  0
 16 17  1  0  0  0  0
  3  4  1  0  0  0  0
 17 18  1  0  0  0  0
  8  9  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-02-M41-s001-mod

>  <DOI>
10.3390/M41

$$$$

File : molecules-02-M40-s001.mol

 19 19  0  0  0  0  0  0  0  0999 V2000
    9.8250    0.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8250   -0.4958    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   10.4745   -0.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1240   -0.4958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1240    0.2542    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.4745   -1.6208    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.7074    0.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1750   -0.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5292   -0.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8792   -0.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2333   -0.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5833   -0.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9375   -0.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2875   -0.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6417   -0.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9917   -0.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3458   -0.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6958   -0.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0500   -0.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0
  9 10  1  0  0  0  0
  1  5  1  0  0  0  0
 10 11  1  0  0  0  0
  1  2  1  0  0  0  0
 11 12  1  0  0  0  0
  3  6  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  5  7  1  0  0  0  0
 14 15  1  0  0  0  0
  2  3  1  0  0  0  0
 15 16  1  0  0  0  0
  2  8  1  0  0  0  0
 16 17  1  0  0  0  0
  3  4  1  0  0  0  0
 17 18  1  0  0  0  0
  8  9  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-02-M40-s001

>  <DOI>
10.3390/M40

$$$$

File : molecules-02-M40-s001-mod.mol

 19 19  0  0  0  0  0  0  0  0999 V2000
   -0.0188    1.5366    0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4047    1.9068   -0.0011 N   0  0  3  0  0  0  0  0  0  0  0  0
    2.1436    0.7890   -0.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4203   -0.3377   -0.0133 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.8555    0.8005   -0.0314 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6652   -0.5564    1.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9292    3.2747    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1255    3.7431    1.4445 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6733    5.1717    1.4469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8697    5.6402    2.8901 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4175    7.0687    2.8926 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6138    7.5372    4.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1616    8.9658    4.3382 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3580    9.4342    5.7815 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9058   10.8628    5.7839 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1021   11.3312    7.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6499   12.7598    7.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8463   13.2283    8.6728 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0
  9 10  1  0  0  0  0
  1  5  1  0  0  0  0
 10 11  1  0  0  0  0
  1  2  1  0  0  0  0
 11 12  1  0  0  0  0
  3  6  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  5  7  1  0  0  0  0
 14 15  1  0  0  0  0
  2  3  1  0  0  0  0
 15 16  1  0  0  0  0
  2  8  1  0  0  0  0
 16 17  1  0  0  0  0
  3  4  1  0  0  0  0
 17 18  1  0  0  0  0
  8  9  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-02-M40-s001-mod

>  <DOI>
10.3390/M40

$$$$

File : molecules-02-M39-s001.mol

 17 16  0  0  0  0  0  0  0  0999 V2000
   -3.8667    0.6583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1542    1.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0042    0.6583    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.2917    1.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5917    0.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4209    0.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4208    0.6625    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.4166   -0.1625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1333    1.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8458    0.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7209    1.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4375    0.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8417   -0.1542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5583    1.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2708    0.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5833    1.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2999   -0.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  1  0  0  0  0
  1  2  1  0  0  0  0
  3  6  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  2  2  0  0  0  0
  4  7  1  0  0  0  0
 10 13  2  0  0  0  0
  3  4  1  0  0  0  0
 10 14  1  0  0  0  0
  7  8  1  0  0  0  0
 14 15  2  0  0  0  0
  7  9  1  0  0  0  0
  1 16  2  0  0  0  0
  3  5  1  0  0  0  0
  8 17  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-02-M39-s001

>  <DOI>
10.3390/M39

$$$$

File : molecules-02-M39-s001-mod.mol

 17 16  0  0  0  0  0  0  0  0999 V2000
   -2.3424    1.6873    0.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7126    0.3585    0.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4262   -2.9799    1.1370 C   0  0  3  0  0  0  0  0  0  0  0  0
   -1.7713   -4.3618    1.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9314   -3.1205    0.9009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1821   -2.3464    2.5082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4053   -5.2633    2.1510 C   0  0  3  0  0  0  0  0  0  0  0  0
   -2.2283   -6.6321    1.7808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7345   -5.0096    3.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4428   -5.8014    4.5713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8202   -2.0908    0.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4654   -0.7296    0.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3912   -6.5000    4.2806 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9870   -5.7276    5.9591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6142   -6.4288    6.9057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5897    2.7754    0.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2359   -7.1305    0.8986 C   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  1  0  0  0  0
  1  2  1  0  0  0  0
  3  6  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  2  2  0  0  0  0
  4  7  1  0  0  0  0
 10 13  2  0  0  0  0
  3  4  1  0  0  0  0
 10 14  1  0  0  0  0
  7  8  1  0  0  0  0
 14 15  2  0  0  0  0
  7  9  1  0  0  0  0
  1 16  2  0  0  0  0
  3  5  1  0  0  0  0
  8 17  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-02-M39-s001-mod

>  <DOI>
10.3390/M39

$$$$

File : molecules-02-M37-s001.mol

 17 16  0  0  0  0  0  0  0  0999 V2000
    7.3417   -1.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0542   -0.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2042   -1.1084    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9167   -0.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6167   -1.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7875   -1.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6292   -1.1042    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.6250   -1.9292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3417   -0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0542   -1.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.4875   -0.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7709   -1.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0500   -1.9208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7667   -0.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4792   -1.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6250   -0.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9084   -2.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  1  0  0  0  0
  1  2  1  0  0  0  0
  3  6  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  2  2  0  0  0  0
  4  7  1  0  0  0  0
 10 13  1  0  0  0  0
  3  4  1  0  0  0  0
 10 14  1  0  0  0  0
  7  8  1  0  0  0  0
 14 15  2  0  0  0  0
  7  9  1  0  0  0  0
  1 16  2  0  0  0  0
  3  5  1  0  0  0  0
  8 17  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-02-M37-s001

>  <DOI>
10.3390/M37

$$$$

File : molecules-02-M37-s001-mod.mol

 17 16  0  0  0  0  0  0  0  0999 V2000
   -2.3606    1.7007    0.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7247    0.3747    0.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4295   -2.9681    1.1240 C   0  0  3  0  0  0  0  0  0  0  0  0
   -1.7681   -4.3470    1.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9324   -3.1150    0.8779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1970   -2.3356    2.4976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4041   -5.2525    2.1356 C   0  0  3  0  0  0  0  0  0  0  0  0
   -2.2201   -6.6200    1.7643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7410   -4.9984    3.4909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4646   -5.8039    4.5717 C   0  0  3  0  0  0  0  0  0  0  0  0
   -1.8204   -2.0747    0.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4718   -0.7165    0.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2909   -7.2001    4.3217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8915   -5.4604    5.9225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6629   -4.9518    6.8512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6135    2.7919    0.3862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2229   -7.1218    0.8785 C   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  1  0  0  0  0
  1  2  1  0  0  0  0
  3  6  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  2  2  0  0  0  0
  4  7  1  0  0  0  0
 10 13  1  0  0  0  0
  3  4  1  0  0  0  0
 10 14  1  0  0  0  0
  7  8  1  0  0  0  0
 14 15  2  0  0  0  0
  7  9  1  0  0  0  0
  1 16  2  0  0  0  0
  3  5  1  0  0  0  0
  8 17  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-02-M37-s001-mod

>  <DOI>
10.3390/M37

$$$$

File : molecules-02-M36-s001.mol

 15 14  0  0  0  0  0  0  0  0999 V2000
    0.4625   -0.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1750   -0.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2542   -0.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3250   -0.9292    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.0375   -0.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7375   -1.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9083   -1.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7500   -0.9250    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.7458   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4625   -0.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1750   -0.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1542   -2.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6083   -0.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8917   -0.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8875   -0.5042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0
  8  9  1  0  0  0  0
  1  3  2  0  0  0  0
  8 10  1  0  0  0  0
  4  6  1  0  0  0  0
 10 11  1  0  0  0  0
  1  2  1  0  0  0  0
  9 12  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  2  2  0  0  0  0
  5  8  1  0  0  0  0
 11 15  2  0  0  0  0
M  END
>  <MOL_ID>
molecules-02-M36-s001

>  <DOI>
10.3390/M36

$$$$

File : molecules-02-M36-s001-mod.mol

 15 14  0  0  0  0  0  0  0  0999 V2000
   -1.7159    2.6445   -0.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2777    2.9093   -0.2188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1601    1.3930   -0.4245 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1223    5.3334   -1.1474 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6180    5.6088   -0.9806 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3532    6.6556   -1.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8783    4.6372   -2.4878 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1293    6.3968   -2.1883 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.3200    7.1003   -1.8287 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4341    5.4313   -3.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8294    6.2152   -4.5602 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0831    8.3765   -1.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6397    4.4320   -0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1664    4.1607   -0.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8793    5.9859   -5.1111 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0
  8  9  1  0  0  0  0
  1  3  2  0  0  0  0
  8 10  1  0  0  0  0
  4  6  1  0  0  0  0
 10 11  1  0  0  0  0
  1  2  1  0  0  0  0
  9 12  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  2  2  0  0  0  0
  5  8  1  0  0  0  0
 11 15  2  0  0  0  0
M  END
>  <MOL_ID>
molecules-02-M36-s001-mod

>  <DOI>
10.3390/M36

$$$$

File : molecules-02-M35-s001.mol

 15 14  0  0  0  0  0  0  0  0999 V2000
    0.4625   -0.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1750   -0.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2542   -0.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3250   -0.9292    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.0375   -0.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7375   -1.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9083   -1.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7500   -0.9250    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.7458   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4625   -0.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1750   -0.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8875   -0.5042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1542   -2.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6083   -0.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8917   -0.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0
  8  9  1  0  0  0  0
  1  3  2  0  0  0  0
  8 10  1  0  0  0  0
  4  6  1  0  0  0  0
 10 11  1  0  0  0  0
  1  2  1  0  0  0  0
 11 12  1  0  0  0  0
  4  7  1  0  0  0  0
  9 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  8  1  0  0  0  0
 14 15  1  0  0  0  0
 15  2  2  0  0  0  0
M  END
>  <MOL_ID>
molecules-02-M35-s001

>  <DOI>
10.3390/M35

$$$$

File : molecules-02-M35-s001-mod.mol

 15 14  0  0  0  0  0  0  0  0999 V2000
   -1.7554    2.7986   -0.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3105    3.0352   -0.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2257    1.5562   -0.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1301    5.3980   -1.1556 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6328    5.6441   -1.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3890    6.7363   -1.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8587    4.6919   -2.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1486    6.4071   -2.2280 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.3556    7.0920   -1.8872 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4250    5.4218   -3.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8158    6.1951   -4.6264 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0740    5.2749   -5.6887 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1481    8.3778   -1.2993 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6400    4.5199   -0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1599    4.2775   -0.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0
  8  9  1  0  0  0  0
  1  3  2  0  0  0  0
  8 10  1  0  0  0  0
  4  6  1  0  0  0  0
 10 11  1  0  0  0  0
  1  2  1  0  0  0  0
 11 12  1  0  0  0  0
  4  7  1  0  0  0  0
  9 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  8  1  0  0  0  0
 14 15  1  0  0  0  0
 15  2  2  0  0  0  0
M  END
>  <MOL_ID>
molecules-02-M35-s001-mod

>  <DOI>
10.3390/M35

$$$$

File : molecules-02-M34-s001.mol

 20 19  0  0  0  0  0  0  0  0999 V2000
    0.4625   -0.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1750   -0.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2542   -0.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3250   -0.9292    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.0375   -0.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7375   -1.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9083   -1.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7500   -0.9250    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.7458   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4625   -0.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1750   -0.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708   -1.7458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8875   -0.5042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1542   -2.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6083   -0.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8917   -0.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6043   -0.9127    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.3164   -0.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6088   -1.7377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3863   -0.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0  0  0  0
  1  2  1  0  0  0  0
 11 12  2  0  0  0  0
  4  7  1  0  0  0  0
 11 13  1  0  0  0  0
  9 14  1  0  0  0  0
  5  8  1  0  0  0  0
  4 15  1  0  0  0  0
  4  5  1  0  0  0  0
 15 16  1  0  0  0  0
 16  2  2  0  0  0  0
  8  9  1  0  0  0  0
 13 17  1  0  0  0  0
  1  3  2  0  0  0  0
 17 18  1  0  0  0  0
  8 10  1  0  0  0  0
 17 19  1  0  0  0  0
  4  6  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-02-M34-s001

>  <DOI>
10.3390/M34

$$$$

File : molecules-02-M34-s001-mod.mol

 20 19  0  0  0  0  0  0  0  0999 V2000
    4.0635   -4.3368    1.9506 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8009   -4.3604    1.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1200   -5.0042    1.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6804   -4.1923    1.7878 C   0  0  3  0  0  0  0  0  0  0  0  0
   -1.9935   -4.2168    1.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8135   -3.2358    2.9745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3659   -5.5994    2.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1320   -4.6536    1.9269 C   0  0  3  0  0  0  0  0  0  0  0  0
   -4.3750   -4.1727    1.4114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1687   -6.1812    2.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2048   -6.6086    3.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8479   -5.7767    3.6066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4132   -7.9134    3.2475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6940   -2.8390    1.8134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4511   -3.7171    0.8742 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7444   -3.6930    1.6473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4266   -8.2518    4.2307 C   0  0  3  0  0  0  0  0  0  0  0  0
   -6.7789   -7.6941    3.7819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5209   -9.7732    4.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0480   -7.6447    5.5831 C   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0  0  0  0
  1  2  1  0  0  0  0
 11 12  2  0  0  0  0
  4  7  1  0  0  0  0
 11 13  1  0  0  0  0
  9 14  1  0  0  0  0
  5  8  1  0  0  0  0
  4 15  1  0  0  0  0
  4  5  1  0  0  0  0
 15 16  1  0  0  0  0
 16  2  2  0  0  0  0
  8  9  1  0  0  0  0
 13 17  1  0  0  0  0
  1  3  2  0  0  0  0
 17 18  1  0  0  0  0
  8 10  1  0  0  0  0
 17 19  1  0  0  0  0
  4  6  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-02-M34-s001-mod

>  <DOI>
10.3390/M34

$$$$

File : molecules-02-M33-s001.mol

 25 24  0  0  0  0  0  0  0  0999 V2000
    0.4625   -0.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1750   -0.5125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1708    0.3125    0.0000 Si  0  0  3  0  0  0  0  0  0  0  0  0
    1.7542    0.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4542    0.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1667    1.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2542   -0.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3250   -0.9292    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.0375   -0.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7375   -1.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9083   -1.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7500   -0.9250    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.7458   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4625   -0.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1750   -0.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708   -1.7458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8875   -0.5042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1542   -2.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6083   -0.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8917   -0.9250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6043   -0.9127    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.3164   -0.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6088   -1.7377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3863   -0.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8875   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
 12 14  1  0  0  0  0
  3  4  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
  8  9  1  0  0  0  0
 15 17  1  0  0  0  0
  3  5  1  0  0  0  0
 13 18  1  0  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  2  3  1  6  0  0  0
 19 20  1  0  0  0  0
 20  2  1  0  0  0  0
  8 11  1  0  0  0  0
 17 21  1  0  0  0  0
  3  6  1  0  0  0  0
 21 22  1  0  0  0  0
  9 12  1  0  0  0  0
 21 23  1  0  0  0  0
  1  2  1  0  0  0  0
 21 24  1  0  0  0  0
 12 13  1  0  0  0  0
 20 25  1  1  0  0  0
M  END
>  <MOL_ID>
molecules-02-M33-s001

>  <DOI>
10.3390/M33

$$$$

File : molecules-02-M33-s001-mod.mol

 25 24  0  0  0  0  0  0  0  0999 V2000
    0.3044    2.1000   -0.7538 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2059    3.4037   -0.0042 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5651    3.7032    0.4905 Si  0  0  3  0  0  0  0  0  0  0  0  0
   -2.6202    3.8516   -1.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1700    2.2781    1.5268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6761    5.2796    1.4772 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9828    1.1015   -0.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6978    5.6305   -1.9091 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2216    5.5591   -2.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3044    6.8981   -1.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0782    5.6622   -3.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7308    6.7795   -2.7974 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0684    7.0752   -2.3905 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7082    6.4821   -4.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1703    7.6984   -5.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4855    8.7004   -4.4611 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2319    7.6687   -6.3988 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1530    7.9031   -1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1872    4.4024   -1.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6846    4.5459   -0.9026 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6860    8.8764   -7.0648 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.1022    9.2157   -6.5957 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6899    8.6534   -8.5785 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7444   10.0326   -6.7221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0127    4.4960   -2.1489 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
 12 14  1  0  0  0  0
  3  4  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
  8  9  1  0  0  0  0
 15 17  1  0  0  0  0
  3  5  1  0  0  0  0
 13 18  1  0  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  2  3  1  0  0  0  0
 19 20  1  0  0  0  0
 20  2  1  0  0  0  0
  8 11  1  0  0  0  0
 17 21  1  0  0  0  0
  3  6  1  0  0  0  0
 21 22  1  0  0  0  0
  9 12  1  0  0  0  0
 21 23  1  0  0  0  0
  1  2  1  0  0  0  0
 21 24  1  0  0  0  0
 12 13  1  0  0  0  0
 20 25  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-02-M33-s001-mod

>  <DOI>
10.3390/M33

$$$$

File : molecules-02-M32-s001.mol

 18 17  0  0  0  0  0  0  0  0999 V2000
   -2.9375   -0.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2250    0.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5125   -0.3667    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.8000    0.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1000   -0.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9292   -0.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0875   -0.3625    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.0917   -1.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6250    0.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3375   -0.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333   -1.1833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0500    0.0583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7668   -0.3502    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4789    0.0663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5488    0.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8790   -1.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3167   -1.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6542    0.0417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  5  1  0  0  0  0
  9 10  1  0  0  0  0
  2  3  1  0  0  0  0
 10 11  2  0  0  0  0
  3  6  1  0  0  0  0
 10 12  1  0  0  0  0
  1  2  1  0  0  0  0
 12 13  1  0  0  0  0
  4  7  1  0  0  0  0
 13 14  1  0  0  0  0
  3  4  1  0  0  0  0
 13 15  1  0  0  0  0
  7  8  1  0  0  0  0
 13 16  1  0  0  0  0
  8 17  1  0  0  0  0
  7  9  1  0  0  0  0
  1 18  2  0  0  0  0
M  END
>  <MOL_ID>
molecules-02-M32-s001

>  <DOI>
10.3390/M32

$$$$

File : molecules-02-M32-s001-mod.mol

 18 17  0  0  0  0  0  0  0  0999 V2000
    2.8616   -1.4993    1.6633 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5722   -1.5253    0.8837 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4374   -2.0052    1.7909 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.8717   -2.0316    0.9994 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7531   -3.4125    2.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2961   -1.0514    2.9788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0136   -2.4729    1.9171 C   0  0  3  0  0  0  0  0  0  0  0  0
   -3.2554   -1.9946    1.3962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0465   -4.0008    1.9916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0862   -4.4326    2.9935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7343   -3.6034    3.5870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2921   -5.7383    3.2265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3093   -6.0810    4.2044 C   0  0  3  0  0  0  0  0  0  0  0  0
   -5.6609   -5.5263    3.7502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4001   -7.6028    4.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9386   -5.4751    5.5595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5800   -0.6625    1.7987 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8254   -2.1025    1.2564 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  5  1  0  0  0  0
  9 10  1  0  0  0  0
  2  3  1  0  0  0  0
 10 11  2  0  0  0  0
  3  6  1  0  0  0  0
 10 12  1  0  0  0  0
  1  2  1  0  0  0  0
 12 13  1  0  0  0  0
  4  7  1  0  0  0  0
 13 14  1  0  0  0  0
  3  4  1  0  0  0  0
 13 15  1  0  0  0  0
  7  8  1  0  0  0  0
 13 16  1  0  0  0  0
  8 17  1  0  0  0  0
  7  9  1  0  0  0  0
  1 18  2  0  0  0  0
M  END
>  <MOL_ID>
molecules-02-M32-s001-mod

>  <DOI>
10.3390/M32

$$$$

File : molecules-02-M31-s001.mol

 18 17  0  0  0  0  0  0  0  0999 V2000
   -2.9375   -0.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2250    0.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5125   -0.3667    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.8000    0.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1000   -0.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9292   -0.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0875   -0.3625    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.0917   -1.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6250    0.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3375   -0.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333   -1.1833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0500    0.0583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7668   -0.3502    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4789    0.0663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5488    0.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8790   -1.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3167   -1.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6542    0.0417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  5  1  0  0  0  0
  9 10  1  0  0  0  0
  2  3  1  0  0  0  0
 10 11  2  0  0  0  0
  3  6  1  0  0  0  0
 10 12  1  0  0  0  0
  1  2  1  0  0  0  0
 12 13  1  0  0  0  0
  4  7  1  0  0  0  0
 13 14  1  0  0  0  0
  3  4  1  0  0  0  0
 13 15  1  0  0  0  0
  7  8  1  0  0  0  0
 13 16  1  0  0  0  0
  8 17  1  0  0  0  0
  7  9  1  0  0  0  0
  1 18  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-02-M31-s001

>  <DOI>
10.3390/M31

$$$$

File : molecules-02-M31-s001-mod.mol

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.4398   -1.5363    3.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2905   -1.5530    1.7685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1263   -1.9976    1.3998 C   0  0  3  0  0  0  0  0  0  0  0  0
   -1.2756   -2.0143   -0.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3802   -3.4015    1.9525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1398   -1.0218    2.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7016   -2.4290   -0.4909 C   0  0  3  0  0  0  0  0  0  0  0  0
   -3.0227   -1.9287   -1.7904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8044   -3.9555   -0.4924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2332   -4.3625   -0.7454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0821   -3.5182   -0.9079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5628   -5.6629   -0.7903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9576   -5.9813   -1.0382 C   0  0  3  0  0  0  0  0  0  0  0  0
   -6.3801   -5.4033   -2.3903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1389   -7.5005   -1.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8234   -5.3758    0.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5170   -0.5879   -1.7911 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7631   -1.1210    3.6354 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  5  1  0  0  0  0
  9 10  1  0  0  0  0
  2  3  1  0  0  0  0
 10 11  2  0  0  0  0
  3  6  1  0  0  0  0
 10 12  1  0  0  0  0
  1  2  1  0  0  0  0
 12 13  1  0  0  0  0
  4  7  1  0  0  0  0
 13 14  1  0  0  0  0
  3  4  1  0  0  0  0
 13 15  1  0  0  0  0
  7  8  1  0  0  0  0
 13 16  1  0  0  0  0
  8 17  1  0  0  0  0
  7  9  1  0  0  0  0
  1 18  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-02-M31-s001-mod

>  <DOI>
10.3390/M31

$$$$

File : molecules-02-M30-s001.mol

 17 16  0  0  0  0  0  0  0  0999 V2000
   -2.9375   -0.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2250    0.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5125   -0.3667    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.8000    0.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1000   -0.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9292   -0.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0875   -0.3625    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.0917   -1.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6250    0.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3375   -0.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333   -1.1833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0500    0.0583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7668   -0.3502    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4789    0.0663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5488    0.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8790   -1.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3167   -1.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  9  1  0  0  0  0
  3  5  1  0  0  0  0
  9 10  1  0  0  0  0
  2  3  1  0  0  0  0
 10 11  2  0  0  0  0
  3  6  1  0  0  0  0
 10 12  1  0  0  0  0
  1  2  2  0  0  0  0
 12 13  1  0  0  0  0
  4  7  1  0  0  0  0
 13 14  1  0  0  0  0
  3  4  1  0  0  0  0
 13 15  1  0  0  0  0
  7  8  1  0  0  0  0
 13 16  1  0  0  0  0
  8 17  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-02-M30-s001

>  <DOI>
10.3390/M30

$$$$

File : molecules-02-M30-s001-mod.mol

 17 16  0  0  0  0  0  0  0  0999 V2000
    0.2677    0.7322   -3.6605 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5645    0.4852   -2.4088 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7193   -0.4231   -2.0733 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2095   -1.6201   -1.2681 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3708   -0.9184   -3.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7500    0.3469   -1.2452 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3859   -2.5279   -0.9036 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.0609   -3.2823    0.2657 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6714   -3.4833   -2.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8934   -4.3066   -1.7477 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4761   -4.1457   -0.7016 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3344   -5.2187   -2.6282 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5169   -5.9752   -2.2572 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.2430   -6.7491   -0.9661 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8656   -6.9581   -3.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6882   -5.0156   -2.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3329   -2.6002    1.4916 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  9  1  0  0  0  0
  3  5  1  0  0  0  0
  9 10  1  0  0  0  0
  2  3  1  0  0  0  0
 10 11  2  0  0  0  0
  3  6  1  0  0  0  0
 10 12  1  0  0  0  0
  1  2  2  0  0  0  0
 12 13  1  0  0  0  0
  4  7  1  0  0  0  0
 13 14  1  0  0  0  0
  3  4  1  0  0  0  0
 13 15  1  0  0  0  0
  7  8  1  0  0  0  0
 13 16  1  0  0  0  0
  8 17  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-02-M30-s001-mod

>  <DOI>
10.3390/M30

$$$$

File : molecules-02-M29-s001.mol

 16 15  0  0  0  0  0  0  0  0999 V2000
   -2.9375   -0.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2250    0.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5125   -0.3667    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.8000    0.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1000   -0.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9292   -0.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0875   -0.3625    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.0917   -1.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6250    0.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3375   -0.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333   -1.1833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0500    0.0583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7668   -0.3502    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4789    0.0663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5488    0.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8790   -1.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  9  1  0  0  0  0
  3  5  1  0  0  0  0
  9 10  1  0  0  0  0
  2  3  1  0  0  0  0
 10 11  2  0  0  0  0
  3  6  1  0  0  0  0
 10 12  1  0  0  0  0
  1  2  2  0  0  0  0
 12 13  1  0  0  0  0
  4  7  1  0  0  0  0
 13 14  1  0  0  0  0
  3  4  1  0  0  0  0
 13 15  1  0  0  0  0
  7  8  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-02-M29-s001

>  <DOI>
10.3390/M29

$$$$

File : molecules-02-M29-s001-mod.mol

 16 15  0  0  0  0  0  0  0  0999 V2000
    0.0294   -1.6889    1.9331 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0931   -1.7692    1.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2727   -0.8094    0.0247 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.3594   -1.5931   -1.2865 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0805    0.1478   -0.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5607   -0.0086    0.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6310   -2.4441   -1.2889 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.5301   -3.4541   -0.2830 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8005   -3.1038   -2.6589 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1136   -3.8419   -2.7020 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395   -3.8404   -1.7360 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4770   -4.5010   -3.8134 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7549   -5.1895   -3.7835 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.7434   -6.2379   -2.6691 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9951   -5.8778   -5.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8730   -4.1786   -3.5210 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  9  1  0  0  0  0
  3  5  1  0  0  0  0
  9 10  1  0  0  0  0
  2  3  1  0  0  0  0
 10 11  2  0  0  0  0
  3  6  1  0  0  0  0
 10 12  1  0  0  0  0
  1  2  2  0  0  0  0
 12 13  1  0  0  0  0
  4  7  1  0  0  0  0
 13 14  1  0  0  0  0
  3  4  1  0  0  0  0
 13 15  1  0  0  0  0
  7  8  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-02-M29-s001-mod

>  <DOI>
10.3390/M29

$$$$

File : molecules-02-M28-s001.mol

 20 22  0  0  0  0  0  0  0  0999 V2000
   -1.2473   -0.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2484   -1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5336   -2.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1828   -1.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1800   -0.9047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5354   -0.4955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8980   -2.1466    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.8929   -0.4895    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.6089   -0.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8898    0.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6974   -1.7188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5050   -1.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9148   -1.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3604   -0.5603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5547    0.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2969    1.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4718    1.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2200    0.8145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7350   -1.0819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0157    2.2656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
  2  3  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  2  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 10 15  2  0  0  0  0
  4  7  1  0  0  0  0
  3  4  2  0  0  0  0
  5  8  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 10  1  0  0  0  0
  8  9  1  0  0  0  0
 13 19  1  0  0  0  0
  4  5  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-02-M28-s001

>  <DOI>
10.3390/M28

$$$$

File : molecules-02-M28-s001-mod.mol

 20 22  0  0  0  0  0  0  0  0999 V2000
   -0.0167    1.3784    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1706    2.0862    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3773    1.4120   -0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3965    0.0291   -0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2080   -0.6789   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0469   -0.8937   -0.0432 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.2283   -2.1857   -0.0215 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.5365   -2.7042    1.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5129   -2.6910   -1.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0945   -3.4786    2.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0958   -3.7217    3.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0128   -3.0813    2.7188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7400   -2.4668    1.5562 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0526   -3.4551   -2.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0337   -3.6929   -3.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0677   -3.0600   -2.7229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7731   -2.4596   -1.5582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3366   -3.0579    3.4386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4066   -3.0336   -3.4141 C   0  0  0  0  0  0  0  0  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
  2  3  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  2  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 10 15  2  0  0  0  0
  4  7  1  0  0  0  0
  3  4  2  0  0  0  0
  5  8  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 10  1  0  0  0  0
  8  9  1  0  0  0  0
 13 19  1  0  0  0  0
  4  5  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-02-M28-s001-mod

>  <DOI>
10.3390/M28

$$$$

File : molecules-02-M27-s001.mol

 24 26  0  0  0  0  0  0  0  0999 V2000
   -1.2473   -0.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2484   -1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5336   -2.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1828   -1.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1800   -0.9047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5354   -0.4955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8980   -2.1466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8929   -0.4895    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.6089   -0.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8898    0.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6974   -1.7188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5050   -1.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9148   -1.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3604   -0.5603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5547    0.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2969    1.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4718    1.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2200    0.8145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7350   -1.0819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0157    2.2656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5338   -2.9735    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9618   -0.4960    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.9625    0.3285    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.6767   -0.9092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  1  2  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 10 15  2  0  0  0  0
  4  7  1  0  0  0  0
  3  4  2  0  0  0  0
  5  8  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 10  1  0  0  0  0
  8  9  1  0  0  0  0
 13 19  1  0  0  0  0
  4  5  1  0  0  0  0
 17 20  1  0  0  0  0
  8 10  1  0  0  0  0
  3 21  1  0  0  0  0
  1 22  1  0  0  0  0
  9 11  2  0  0  0  0
  2  3  1  0  0  0  0
  5  6  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
G   22  1
NO2
M  CHG  2  22   1  23  -1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  22  23  24
M  SBL   1  1  21
M  SMT   1 NO2
M  SBV   1  21    0.7200   -0.4100
M  END
>  <MOL_ID>
molecules-02-M27-s001

>  <DOI>
10.3390/M27

$$$$

File : molecules-02-M27-s001-mod.mol

 24 26  0  0  0  0  0  0  0  0999 V2000
   -0.0167    1.3786    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1695    2.0885    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3778    1.4171   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3989    0.0294   -0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2068   -0.6799   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5854   -0.6334   -0.0359 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2259   -2.1868   -0.0217 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.5340   -2.7051    1.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5100   -2.6912   -1.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0930   -3.4758    2.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0936   -3.7202    3.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0165   -3.0843    2.7168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7439   -2.4712    1.5534 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0490   -3.4554   -2.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0281   -3.6973   -3.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0737   -3.0664   -2.7183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7759   -2.4587   -1.5583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3414   -3.0638    3.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4146   -3.0448   -3.4057 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0003    2.3884   -0.0239 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3090    2.0997    0.0320 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.3547    1.4753    0.0437 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.3268    3.3176    0.0387 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  1  2  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 10 15  2  0  0  0  0
  4  7  1  0  0  0  0
  3  4  2  0  0  0  0
  5  8  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 10  1  0  0  0  0
  8  9  1  0  0  0  0
 13 19  1  0  0  0  0
  4  5  1  0  0  0  0
 17 20  1  0  0  0  0
  8 10  1  0  0  0  0
  3 21  1  0  0  0  0
  1 22  1  0  0  0  0
  9 11  2  0  0  0  0
  2  3  1  0  0  0  0
  5  6  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
G   22  1
NO2
M  CHG  2  22   1  23  -1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  22  23  24
M  SBL   1  1  21
M  SMT   1 NO2
M  SBV   1  21    0.7200   -0.4100
M  END
>  <MOL_ID>
molecules-02-M27-s001-mod

>  <DOI>
10.3390/M27

$$$$

File : molecules-02-M26-s001.mol

 22 25  0  0  0  0  0  0  0  0999 V2000
   -0.8417   -0.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8417   -1.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2171   -1.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2171   -0.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4115   -0.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4115   -1.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0021   -1.8398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5197   -1.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0979   -0.5643    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.3114   -1.1583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3821    0.3335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5645    1.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0366    1.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5951    0.9673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3366    0.2961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7126   -0.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4060   -0.3728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8727    0.3160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3444    0.9679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5640    0.6577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3897    1.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5948    1.7831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
  1  4  2  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  6  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 16  1  0  0  0  0
  5  4  1  0  0  0  0
 14 21  1  0  0  0  0
  8 10  2  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-02-M26-s001

>  <DOI>
10.3390/M26

$$$$

File : molecules-02-M26-s001-mod.mol

 22 25  0  0  0  0  0  0  0  0999 V2000
   -0.0167    1.3797    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1737    2.0839    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3798    1.4147   -0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2046   -0.6744   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4068    0.0213   -0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4800   -0.8702   -0.0369 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0767   -2.1519   -0.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5628   -2.1426   -0.0243 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7910   -3.1320   -0.0517 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0431   -2.8225    1.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2219   -4.1164    1.5375 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5714   -4.3246    2.7754 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0339   -3.1455    3.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3278   -2.2380    2.1910 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0182   -2.8125   -1.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1904   -4.1037   -1.5950 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5151   -4.3019   -2.8212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0294   -3.1199   -3.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2737   -2.2229   -2.2092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7587   -2.8856    4.3915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8459   -2.8496   -4.3992 C   0  0  0  0  0  0  0  0  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
  1  4  2  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  6  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 16  1  0  0  0  0
  5  4  1  0  0  0  0
 14 21  1  0  0  0  0
  8 10  2  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-02-M26-s001-mod

>  <DOI>
10.3390/M26

$$$$

File : molecules-02-M25-s001.mol

 10 11  0  0  0  0  0  0  0  0999 V2000
    4.0486   -0.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0474   -1.2315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7622   -1.6444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4787   -1.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4758   -0.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7604    0.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1887    0.0147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9047   -0.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9079   -1.2201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1949   -1.6353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  2  2  0  0  0  0
  5  7  1  0  0  0  0
  3  4  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  5  1  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-02-M25-s001

>  <DOI>
10.3390/M25

$$$$

File : molecules-02-M25-s001-mod.mol

 10 11  0  0  0  0  0  0  0  0999 V2000
   -0.0166    1.3764    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1724    2.0810    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3738    1.4006   -0.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3937    0.0145   -0.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -0.6890   -0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1772   -2.1949   -0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4704   -2.7338   -0.4503 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5592   -2.1496    0.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7282   -0.6853   -0.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  2  2  0  0  0  0
  5  7  1  0  0  0  0
  3  4  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  5  1  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-02-M25-s001-mod

>  <DOI>
10.3390/M25

$$$$

File : molecules-02-M24-s001.mol

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.9958   -0.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9958   -1.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7079   -1.7625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4199   -1.3542    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4199   -0.5292    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.7079   -0.1125    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2820   -1.7677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5669   -1.3562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2832   -2.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1355   -0.1188    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.1337   -1.7677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8458   -1.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5631   -1.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7079    0.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  7  1  0  0  0  0
  1  2  2  0  0  0  0
  7  8  1  0  0  0  0
  1  6  1  0  0  0  0
  7  9  2  0  0  0  0
  2  3  1  0  0  0  0
 10  5  1  6  0  0  0
  3  4  1  0  0  0  0
  4 11  1  1  0  0  0
  4  5  1  0  0  0  0
 11 12  1  0  0  0  0
  5  6  1  0  0  0  0
 12 13  1  0  0  0  0
  6 14  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-02-M24-s001

>  <DOI>
10.3390/M24

$$$$

File : molecules-02-M24-s001-mod.mol

 14 14  0  0  0  0  0  0  0  0999 V2000
   -0.0159    1.3198    0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1479   -0.7274   -0.0047 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3552   -0.0517   -0.3677 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4283    1.2626    0.4213 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2450    2.1408    0.0017 C   0  0  3  0  0  0  0  0  0  0  0  0
   -1.2847   -0.7249    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3022   -2.0725   -0.0056 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3297   -0.1034    0.0080 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3234    0.8860    2.3480 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.4810   -0.8705   -0.0449 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6140   -2.0281   -0.8722 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8457   -2.8257   -0.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4893    2.6873   -1.4064 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  7  1  0  0  0  0
  1  2  2  0  0  0  0
  7  8  1  0  0  0  0
  1  6  1  0  0  0  0
  7  9  2  0  0  0  0
  2  3  1  0  0  0  0
 10  5  1  0  0  0  0
  3  4  1  0  0  0  0
  4 11  1  0  0  0  0
  4  5  1  0  0  0  0
 11 12  1  0  0  0  0
  5  6  1  0  0  0  0
 12 13  1  0  0  0  0
  6 14  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-02-M24-s001-mod

>  <DOI>
10.3390/M24

$$$$

File : molecules-02-M23-s001.mol

 13 13  0  0  0  0  0  0  0  0999 V2000
    1.9958   -0.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9958   -1.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7079   -1.7625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4199   -1.3542    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4199   -0.5292    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7079   -0.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2820   -1.7677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5669   -1.3562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2832   -2.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1355   -0.1188    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.1337   -1.7677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8458   -1.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5631   -1.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  7  1  0  0  0  0
  1  2  2  0  0  0  0
  7  8  1  0  0  0  0
  1  6  1  0  0  0  0
  7  9  2  0  0  0  0
  2  3  1  0  0  0  0
  5 10  1  1  0  0  0
  3  4  1  0  0  0  0
  4 11  1  1  0  0  0
  4  5  1  0  0  0  0
 11 12  1  0  0  0  0
  5  6  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-02-M23-s001

>  <DOI>
10.3390/M23

$$$$

File : molecules-02-M23-s001-mod.mol

 13 13  0  0  0  0  0  0  0  0999 V2000
   -0.0159    1.3198    0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1479   -0.7274   -0.0047 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3552   -0.0517   -0.3677 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4283    1.2626    0.4213 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2450    2.1408    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2847   -0.7249    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3022   -2.0725   -0.0056 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3297   -0.1034    0.0080 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3234    0.8860    2.3480 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.4810   -0.8705   -0.0449 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6140   -2.0281   -0.8722 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8457   -2.8257   -0.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  7  1  0  0  0  0
  1  2  2  0  0  0  0
  7  8  1  0  0  0  0
  1  6  1  0  0  0  0
  7  9  2  0  0  0  0
  2  3  1  0  0  0  0
  5 10  1  0  0  0  0
  3  4  1  0  0  0  0
  4 11  1  0  0  0  0
  4  5  1  0  0  0  0
 11 12  1  0  0  0  0
  5  6  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-02-M23-s001-mod

>  <DOI>
10.3390/M23

$$$$

File : molecules-02-M22-s001.mol

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.7750   -1.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4875   -0.7292    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.0375   -0.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0375    0.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8375    0.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4875    0.1833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2375   -0.9292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0625   -1.4500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.8667   -1.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5875   -1.6458    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.0000   -0.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3917   -1.4292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0583   -2.2833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9758   -2.0117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7724   -1.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7634   -2.8089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3418   -2.6923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3377   -3.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6294   -2.2762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0
  9 10  1  0  0  0  0
  1  3  1  0  0  0  0
 10 11  1  0  0  0  0
  7 11  1  0  0  0  0
  5  6  1  0  0  0  0
 10 12  1  0  0  0  0
  6  2  1  0  0  0  0
  8 13  1  0  0  0  0
  1  2  1  0  0  0  0
 12 14  1  0  0  0  0
  2  7  1  0  0  0  0
 14 15  1  0  0  0  0
  3  4  1  0  0  0  0
 14 16  2  0  0  0  0
  2  8  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
  8  9  1  0  0  0  0
 17 19  2  0  0  0  0
M  END
>  <MOL_ID>
molecules-02-M22-s001

>  <DOI>
10.3390/M22

$$$$

File : molecules-02-M22-s001-mod.mol

 19 20  0  0  0  0  0  0  0  0999 V2000
   -0.0187    1.5275    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4198    2.0505   -0.0005 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8103   -0.4994    1.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2176    0.1004    1.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1258    1.5263    1.1255 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0676    1.6386   -1.2054 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4055    3.5795    0.0737 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.6981    4.1364   -1.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4101    3.6217   -2.4204 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.4237    2.0910   -2.3983 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7046    4.0836   -3.6025 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6953    4.0007    1.2681 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4367    4.2840   -4.7096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7733    4.7632   -5.9751 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6275    4.0801   -4.6916 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0790    5.1584    1.8287 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3879    5.6597    3.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9784    5.7986    1.3377 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0
  9 10  1  0  0  0  0
  1  3  1  0  0  0  0
 10 11  1  0  0  0  0
  7 11  1  0  0  0  0
  5  6  1  0  0  0  0
 10 12  1  0  0  0  0
  6  2  1  0  0  0  0
  8 13  1  0  0  0  0
  1  2  1  0  0  0  0
 12 14  1  0  0  0  0
  2  7  1  0  0  0  0
 14 15  1  0  0  0  0
  3  4  1  0  0  0  0
 14 16  2  0  0  0  0
  2  8  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
  8  9  1  0  0  0  0
 17 19  2  0  0  0  0
M  END
>  <MOL_ID>
molecules-02-M22-s001-mod

>  <DOI>
10.3390/M22

$$$$

File : molecules-02-M21-s001.mol

 19 20  0  0  0  0  0  0  0  0999 V2000
    4.0208   -0.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8625   -0.4625    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.4417   -0.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4292    0.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1917    0.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8542    0.2208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7458   -0.8417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2208   -1.2917    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.2167   -2.0375    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.7458   -1.5583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0917   -2.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6667   -2.7083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -1.1833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5042   -1.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -1.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6253   -2.8881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6625   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4542   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0985   -4.0611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0
  7 10  1  0  0  0  0
  1  3  1  0  0  0  0
 10 11  1  0  0  0  0
  9 11  1  0  0  0  0
  5  6  1  0  0  0  0
  9 12  1  0  0  0  0
  6  2  1  0  0  0  0
  8 13  1  0  0  0  0
  1  2  1  0  0  0  0
 13 14  1  0  0  0  0
  2  7  1  0  0  0  0
 14 15  1  0  0  0  0
  3  4  1  0  0  0  0
 14 16  2  0  0  0  0
  2  8  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
  8  9  1  0  0  0  0
 17 19  2  0  0  0  0
M  END
>  <MOL_ID>
molecules-02-M21-s001

>  <DOI>
10.3390/M21

$$$$

File : molecules-02-M21-s001-mod.mol

 19 20  0  0  0  0  0  0  0  0999 V2000
   -0.0187    1.5275    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4199    2.0504   -0.0005 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8101   -0.4993    1.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2174    0.1005    1.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1256    1.5264    1.1258 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0677    1.6380   -1.2052 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4050    3.5794    0.0730 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8432    4.1011   -0.0025 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4297    2.0577   -1.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4941    3.5871   -1.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8335    5.5531   -0.0092 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6371    4.1110   -1.0388 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0020    5.2765   -0.8387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8145    5.8896   -1.9471 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0849    5.8340    0.2300 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8983    6.1721    0.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9588    7.6776    0.5529 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8084    5.5222    0.9819 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0
  7 10  1  0  0  0  0
  1  3  1  0  0  0  0
 10 11  1  0  0  0  0
  9 11  1  0  0  0  0
  5  6  1  0  0  0  0
  9 12  1  0  0  0  0
  6  2  1  0  0  0  0
  8 13  1  0  0  0  0
  1  2  1  0  0  0  0
 13 14  1  0  0  0  0
  2  7  1  0  0  0  0
 14 15  1  0  0  0  0
  3  4  1  0  0  0  0
 14 16  2  0  0  0  0
  2  8  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
  8  9  1  0  0  0  0
 17 19  2  0  0  0  0
M  END
>  <MOL_ID>
molecules-02-M21-s001-mod

>  <DOI>
10.3390/M21

$$$$

File : molecules-02-M20-s001.mol

 13 14  0  0  0  0  0  0  0  0999 V2000
    3.5500   -2.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2625   -1.9583    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.8125   -1.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8125   -0.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6125   -0.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2625   -1.0458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0125   -2.1583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8375   -2.6792    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.6417   -2.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625   -2.8750    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.7750   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1667   -2.6583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8333   -3.5125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  5  1  0  0  0  0
  9 10  1  0  0  0  0
  1  3  1  0  0  0  0
 10 11  1  0  0  0  0
  7 11  1  0  0  0  0
  5  6  1  0  0  0  0
 10 12  1  0  0  0  0
  6  2  1  0  0  0  0
  8 13  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-02-M20-s001

>  <DOI>
10.3390/M20

$$$$

File : molecules-02-M20-s001-mod.mol

 13 14  0  0  0  0  0  0  0  0999 V2000
   -0.0187    1.5265    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.4209    2.0498   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1485    1.4847   -1.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0870   -0.0445   -1.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7216   -0.4642   -1.1432 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6390   -0.4784    1.1896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4341   -0.5311   -0.0519 C   0  0  3  0  0  0  0  0  0  0  0  0
   -1.4112   -2.0617    0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6767   -2.5039    1.2737 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.7310   -1.9019    1.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3922   -2.0472    2.4233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1711   -0.0234    1.0621 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  5  1  0  0  0  0
  9 10  1  0  0  0  0
  1  3  1  0  0  0  0
 10 11  1  0  0  0  0
  7 11  1  0  0  0  0
  5  6  1  0  0  0  0
 10 12  1  0  0  0  0
  6  2  1  0  0  0  0
  8 13  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-02-M20-s001-mod

>  <DOI>
10.3390/M20

$$$$

File : molecules-02-M19-s001.mol

 13 14  0  0  0  0  0  0  0  0999 V2000
    3.8792   -2.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5833   -1.6583    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.1417   -1.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1417   -0.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9333   -0.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5833   -0.7542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3292   -1.8583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9667   -2.3292    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9625   -3.1042    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.3250   -2.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8708   -3.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4292   -3.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0208   -2.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  5  1  0  0  0  0
  7 10  1  0  0  0  0
  1  3  1  0  0  0  0
 10 11  1  0  0  0  0
  9 11  1  0  0  0  0
  5  6  1  0  0  0  0
  9 12  1  0  0  0  0
  6  2  1  0  0  0  0
  8 13  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-02-M19-s001

>  <DOI>
10.3390/M19

$$$$

File : molecules-02-M19-s001-mod.mol

 13 14  0  0  0  0  0  0  0  0999 V2000
   -0.0187    1.5265    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.4208    2.0498   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1485    1.4848   -1.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0872   -0.0444   -1.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7218   -0.4642   -1.1431 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6387   -0.4785    1.1897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4341   -0.5311   -0.0522 C   0  0  3  0  0  0  0  0  0  0  0  0
   -1.4112   -2.0616    0.0039 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.7306   -1.9020    1.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6769   -2.5040    1.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7506   -2.5592    0.0284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1713   -0.0235    1.0618 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  5  1  0  0  0  0
  7 10  1  0  0  0  0
  1  3  1  0  0  0  0
 10 11  1  0  0  0  0
  9 11  1  0  0  0  0
  5  6  1  0  0  0  0
  9 12  1  0  0  0  0
  6  2  1  0  0  0  0
  8 13  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-02-M19-s001-mod

>  <DOI>
10.3390/M19

$$$$

File : molecules-02-M18-s001.mol

 41 44  0  0  0  0  0  0  0  0999 V2000
   -2.3424   -2.0372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0528   -2.4498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7632   -2.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7644   -1.2197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0493   -0.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3419   -1.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5458   -2.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5417   -3.0792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5958   -1.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3382   -1.9414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0486   -2.3540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7590   -1.9451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7602   -1.1239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0452   -0.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3377   -1.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9708   -0.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1750   -0.4375    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.1792    0.3875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5625    0.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5667    0.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2292    1.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5292   -0.6208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3750   -0.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.1208    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000   -0.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5917   -1.0750    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.7458   -1.9458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5417   -2.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5375   -2.9833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4771   -2.4545    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -4.4773   -3.2777    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -5.1936   -2.0413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0472    0.0160    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.7591    0.4311    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.3302    0.4274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4729   -2.3587    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.4731   -3.1819    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.1894   -1.9454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0430    0.1119    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.7549    0.5269    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.3260    0.5232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 18  1  0  0  0  0
  4  5  1  0  0  0  0
 17 22  1  0  0  0  0
  2  3  1  0  0  0  0
 22 23  1  0  0  0  0
 10 11  2  0  0  0  0
 23 24  1  0  0  0  0
  5  6  2  0  0  0  0
 11 12  1  0  0  0  0
 25 26  1  0  0  0  0
 17 26  1  0  0  0  0
 26  9  1  0  0  0  0
 25 24  1  0  0  0  0
  6  1  1  0  0  0  0
 24 27  1  0  0  0  0
 12 13  2  0  0  0  0
 27 28  1  0  0  0  0
  1  2  2  0  0  0  0
 28 29  2  0  0  0  0
 28 10  1  0  0  0  0
 12 36  1  0  0  0  0
 14 39  1  0  0  0  0
 13 14  1  0  0  0  0
  9  7  1  0  0  0  0
 14 15  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 15 10  1  0  0  0  0
  3  4  2  0  0  0  0
  7  8  2  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 16 17  1  0  0  0  0
  7  1  1  0  0  0  0
 17 18  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
  3 30  1  0  0  0  0
 16 19  1  0  0  0  0
  5 33  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
G   30  3
NO2
G   36 12
NO2
G   33  5
NO2
G   39 14
NO2
M  CHG  8  30   1  31  -1  33   1  34  -1  36   1  37  -1  39   1  40  -1
M  STY  4   1 SUP   2 SUP   3 SUP   4 SUP
M  SLB  4   1   1   2   2   3   3   4   4
M  SAL   1  3  30  31  32
M  SBL   1  1  40
M  SMT   1 NO2
M  SBV   1  40    0.7100    0.4200
M  SAL   2  3  36  37  38
M  SBL   2  1  23
M  SMT   2 NO2
M  SBV   2  23   -0.7200    0.4100
M  SAL   3  3  33  34  35
M  SBL   3  1  42
M  SMT   3 NO2
M  SBV   3  42    0.0000   -0.8200
M  SAL   4  3  39  40  41
M  SBL   4  1  24
M  SMT   4 NO2
M  SBV   4  24    0.0000   -0.8300
M  END
>  <MOL_ID>
molecules-02-M18-s001

>  <DOI>
10.3390/M18

$$$$

File : molecules-02-M18-s001-mod.mol

 41 44  0  0  0  0  0  0  0  0999 V2000
   -0.0169    1.3921    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1864    2.1003    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3849    1.4175   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3964    0.0339   -0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2077   -0.6742   -0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3041    2.1165    0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3492    1.4976    0.0437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3189    3.4635    0.0394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1050    6.1668   -5.7353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1476    6.4533   -6.7105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5452    6.7342   -8.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8892    6.7328   -8.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8431    6.4502   -7.3687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4591    6.1615   -6.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9719    5.2309    2.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5110    5.4545    0.7822 C   0  0  3  0  0  0  0  0  0  0  0  0
   -3.8023    6.0613    0.8550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9256    6.5717    2.9364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3274    7.1894    2.9389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8124    7.3392    1.4945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6205    6.3092    0.0627 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0414    6.6016   -1.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1293    5.3010   -2.0740 C   0  0  3  0  0  0  0  0  0  0  0  0
   -3.0988    4.3433   -1.3743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6196    4.1084    0.0614 C   0  0  3  0  0  0  0  0  0  0  0  0
   -2.6127    5.5886   -3.4126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6866    5.8646   -4.3511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5075    5.8650   -4.0592 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6615    2.1666   -0.0213 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6530    3.3846   -0.0146 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.7205    1.5651   -0.0346 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2298   -2.1542   -0.0222 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.2935   -2.7474   -0.0360 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.1842   -2.7789   -0.0156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5319    7.0382   -9.0364 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.6515    7.0402   -8.7482 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.8814    7.2864  -10.1765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2786    6.4520   -7.7297 N   0  3  0  0  0  0  0  0  0  0  0  0
   -5.6190    6.7021   -8.8721 O   0  5  0  0  0  0  0  0  0  0  0  0
   -6.1195    6.2033   -6.8844 O   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 18  1  0  0  0  0
  4  5  1  0  0  0  0
 17 22  1  0  0  0  0
  2  3  1  0  0  0  0
 22 23  1  0  0  0  0
 10 11  2  0  0  0  0
 23 24  1  0  0  0  0
  5  6  2  0  0  0  0
 11 12  1  0  0  0  0
 25 26  1  0  0  0  0
 17 26  1  0  0  0  0
 26  9  1  0  0  0  0
 25 24  1  0  0  0  0
  6  1  1  0  0  0  0
 24 27  1  0  0  0  0
 12 13  2  0  0  0  0
 27 28  1  0  0  0  0
  1  2  2  0  0  0  0
 28 29  2  0  0  0  0
 28 10  1  0  0  0  0
 12 36  1  0  0  0  0
 14 39  1  0  0  0  0
 13 14  1  0  0  0  0
  9  7  1  0  0  0  0
 14 15  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 15 10  1  0  0  0  0
  3  4  2  0  0  0  0
  7  8  2  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 16 17  1  0  0  0  0
  7  1  1  0  0  0  0
 17 18  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
  3 30  1  0  0  0  0
 16 19  1  0  0  0  0
  5 33  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
G   30  3
NO2
G   36 12
NO2
G   33  5
NO2
G   39 14
NO2
M  CHG  8  30   1  31  -1  33   1  34  -1  36   1  37  -1  39   1  40  -1
M  STY  4   1 SUP   2 SUP   3 SUP   4 SUP
M  SLB  4   1   1   2   2   3   3   4   4
M  SAL   1  3  30  31  32
M  SBL   1  1  40
M  SMT   1 NO2
M  SBV   1  40    0.7100    0.4200
M  SAL   2  3  36  37  38
M  SBL   2  1  23
M  SMT   2 NO2
M  SBV   2  23   -0.7200    0.4100
M  SAL   3  3  33  34  35
M  SBL   3  1  42
M  SMT   3 NO2
M  SBV   3  42    0.0000   -0.8200
M  SAL   4  3  39  40  41
M  SBL   4  1  24
M  SMT   4 NO2
M  SBV   4  24    0.0000   -0.8300
M  END
>  <MOL_ID>
molecules-02-M18-s001-mod

>  <DOI>
10.3390/M18

$$$$

File : molecules-02-M17-s001.mol

 27 29  0  0  0  0  0  0  0  0999 V2000
    2.3382   -1.9414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0486   -2.3540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7590   -1.9451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7602   -1.1239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0452   -0.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3377   -1.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9708   -0.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1750   -0.4375    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.1792    0.3875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5625    0.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5667    0.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2292    1.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5292   -0.6208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3750   -0.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.1208    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000   -0.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5917   -1.0750    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.5958   -1.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7458   -1.9458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5417   -2.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5375   -2.9833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4729   -2.3587    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.4731   -3.1819    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.1894   -1.9454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0430    0.1119    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.7549    0.5269    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.3260    0.5232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
 13 14  1  0  0  0  0
  3  4  2  0  0  0  0
 14 15  1  0  0  0  0
  7  8  1  0  0  0  0
 16 17  1  0  0  0  0
  8 17  1  0  0  0  0
  8  9  1  0  0  0  0
 17 18  1  0  0  0  0
 16 15  1  0  0  0  0
  4  5  1  0  0  0  0
 15 19  1  0  0  0  0
  7 10  1  0  0  0  0
 19 20  1  0  0  0  0
  2  3  1  0  0  0  0
 20 21  2  0  0  0  0
 20  1  1  0  0  0  0
  3 22  1  0  0  0  0
  5 25  1  0  0  0  0
 10 11  1  0  0  0  0
  5  6  2  0  0  0  0
 11 12  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 12  9  1  0  0  0  0
  6  1  1  0  0  0  0
  8 13  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
G   22  3
NO2
G   25  5
NO2
M  CHG  4  22   1  23  -1  25   1  26  -1
M  STY  2   1 SUP   2 SUP
M  SLB  2   1   1   2   2
M  SAL   1  3  22  23  24
M  SBL   1  1  18
M  SMT   1 NO2
M  SBV   1  18   -0.7200    0.4100
M  SAL   2  3  25  26  27
M  SBL   2  1  19
M  SMT   2 NO2
M  SBV   2  19    0.0000   -0.8300
M  END
>  <MOL_ID>
molecules-02-M17-s001

>  <DOI>
10.3390/M17

$$$$

File : molecules-02-M17-s001-mod.mol

 27 29  0  0  0  0  0  0  0  0999 V2000
   -0.0169    1.3921    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1849   -0.7068    0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3924   -0.0313    0.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4184    1.3521    0.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2388    2.0673    0.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4805    7.1145   -0.9153 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1140    6.4300   -0.8291 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.1369    7.2317   -1.4952 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8401    7.3377   -2.3873 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7337    8.1621   -3.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3968    7.4349   -2.8856 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1840    5.1458   -1.4512 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9497    4.4257   -1.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5114    4.1783    0.0005 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.3831    5.5226    0.7237 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7210    6.2638    0.6411 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.7268    5.5109    1.3220 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2286    3.4982    0.0091 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2503    2.1513    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3119    1.5611   -0.0116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1668   -2.1869    0.0019 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.2141   -2.8087    0.0086 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.1047   -2.7829   -0.0114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7149    2.0662    0.0477 N   0  3  0  0  0  0  0  0  0  0  0  0
   -4.7572    1.4360    0.0539 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.7394    3.2839    0.0541 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
 13 14  1  0  0  0  0
  3  4  2  0  0  0  0
 14 15  1  0  0  0  0
  7  8  1  0  0  0  0
 16 17  1  0  0  0  0
  8 17  1  0  0  0  0
  8  9  1  0  0  0  0
 17 18  1  0  0  0  0
 16 15  1  0  0  0  0
  4  5  1  0  0  0  0
 15 19  1  0  0  0  0
  7 10  1  0  0  0  0
 19 20  1  0  0  0  0
  2  3  1  0  0  0  0
 20 21  2  0  0  0  0
 20  1  1  0  0  0  0
  3 22  1  0  0  0  0
  5 25  1  0  0  0  0
 10 11  1  0  0  0  0
  5  6  2  0  0  0  0
 11 12  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 12  9  1  0  0  0  0
  6  1  1  0  0  0  0
  8 13  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
G   22  3
NO2
G   25  5
NO2
M  CHG  4  22   1  23  -1  25   1  26  -1
M  STY  2   1 SUP   2 SUP
M  SLB  2   1   1   2   2
M  SAL   1  3  22  23  24
M  SBL   1  1  18
M  SMT   1 NO2
M  SBV   1  18   -0.7200    0.4100
M  SAL   2  3  25  26  27
M  SBL   2  1  19
M  SMT   2 NO2
M  SBV   2  19    0.0000   -0.8300
M  END
>  <MOL_ID>
molecules-02-M17-s001-mod

>  <DOI>
10.3390/M17

$$$$

File : molecules-02-M16-s001.mol

 13 14  0  0  0  0  0  0  0  0999 V2000
    5.2583   -0.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0542    0.0458    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0500    0.8708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6667    0.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6625    1.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4583    1.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8500   -0.1667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5625    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3458   -0.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6292   -0.9542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8292   -0.7375    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.8250   -1.5625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3583    0.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  7  1  0  0  0  0
  1  4  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  5  1  0  0  0  0
  2  3  1  0  0  0  0
 10 11  1  0  0  0  0
  2 11  1  0  0  0  0
  5  6  1  0  0  0  0
 11 12  1  0  0  0  0
  6  3  1  0  0  0  0
  8 13  1  0  0  0  0
 10  9  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-02-M16-s001

>  <DOI>
10.3390/M16

$$$$

File : molecules-02-M16-s001-mod.mol

 13 14  0  0  0  0  0  0  0  0999 V2000
   -0.0187    1.5250    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.7222   -0.4694   -1.1391 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4215    2.0477   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1499    1.4789   -1.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0882   -0.0502   -1.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6244   -0.4841    1.1953 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4923   -1.7975    1.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4045   -2.5687    0.9304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3773   -2.0664   -0.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4354   -0.5358   -0.0456 C   0  0  3  0  0  0  0  0  0  0  0  0
   -2.1417   -0.1223    1.1258 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4265   -2.4031    2.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  7  1  0  0  0  0
  1  4  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  5  1  0  0  0  0
  2  3  1  0  0  0  0
 10 11  1  0  0  0  0
  2 11  1  0  0  0  0
  5  6  1  0  0  0  0
 11 12  1  0  0  0  0
  6  3  1  0  0  0  0
  8 13  1  0  0  0  0
 10  9  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-02-M16-s001-mod

>  <DOI>
10.3390/M16

$$$$

File : molecules-02-M15-s001.mol

 13 14  0  0  0  0  0  0  0  0999 V2000
   -0.9708   -0.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1750   -0.4375    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.1792    0.3875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5625    0.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5667    0.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2292    1.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6208   -0.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333   -0.2333    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.1167   -1.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4000   -1.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4000   -1.2208    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.4042   -2.0458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1292   -0.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  7  1  0  0  0  0
  1  4  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  5  1  0  0  0  0
  9 10  2  0  0  0  0
  2  3  1  0  0  0  0
 10 11  1  0  0  0  0
  2 11  1  0  0  0  0
  5  6  1  0  0  0  0
 11 12  1  0  0  0  0
  6  3  1  0  0  0  0
  8 13  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-02-M15-s001

>  <DOI>
10.3390/M15

$$$$

File : molecules-02-M15-s001-mod.mol

 13 14  0  0  0  0  0  0  0  0999 V2000
   -0.0450    1.5105   -0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0137   -0.0188   -0.0099 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.7066   -0.4870   -1.1500 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3915    2.0428   -0.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1202    1.4707   -1.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0693   -0.0584   -1.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6251   -0.4813    1.1849 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8519   -1.8923    1.1885 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.4113   -2.6203    0.8264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4313   -2.0330    0.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4432   -0.5628   -0.0424 C   0  0  3  0  0  0  0  0  0  0  0  0
   -2.2373    0.1263    0.9253 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9431   -2.2332    0.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  7  1  0  0  0  0
  1  4  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  5  1  0  0  0  0
  9 10  2  0  0  0  0
  2  3  1  0  0  0  0
 10 11  1  0  0  0  0
  2 11  1  0  0  0  0
  5  6  1  0  0  0  0
 11 12  1  0  0  0  0
  6  3  1  0  0  0  0
  8 13  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-02-M15-s001-mod

>  <DOI>
10.3390/M15

$$$$

File : molecules-02-M14-s001.mol

 21 23  0  0  0  0  0  0  0  0999 V2000
   -1.9681    1.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9693    0.7018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2544    0.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2562    1.9420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5409    1.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5374    0.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1858    0.2862    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9021    1.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9016    0.7060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6213    0.2910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3421    0.7075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3386    1.5435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6183    1.9548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6152    2.7797    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.3281    3.1949    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8992    3.1896    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4129    2.5692    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0576    0.2967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7667    0.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6217   -0.5340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3333   -0.9458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  1  0  0  0  0
  5  6  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  2  3  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
  3  6  2  0  0  0  0
 13 14  1  0  0  0  0
  6  7  1  0  0  0  0
 14 15  1  0  0  0  0
  7  9  1  0  0  0  0
 14 16  1  0  0  0  0
  5  8  1  0  0  0  0
 14 17  1  0  0  0  0
  1  2  2  0  0  0  0
 11 18  1  0  0  0  0
  5  4  2  0  0  0  0
 18 19  1  0  0  0  0
  8  9  2  0  0  0  0
 10 20  1  0  0  0  0
  4  1  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-02-M14-s001

>  <DOI>
10.3390/M14

$$$$

File : molecules-02-M14-s001-mod.mol

 21 23  0  0  0  0  0  0  0  0999 V2000
   -0.0167    1.3819    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1982   -0.6891   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1647    2.0922    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3801    1.4128   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4012    0.0100   -0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7205   -0.4062   -0.0364 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7875    1.8523   -0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5682    0.6871   -0.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9556    0.7970   -0.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5492    2.0406   -0.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7758    3.1913   -0.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4006    3.1031   -0.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5628    4.3556   -0.0082 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.3998    5.4766   -0.0088 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7445    4.3840   -1.1426 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7662    4.3690    1.1419 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0521    2.1509   -0.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5558    2.0709   -1.5080 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8092   -0.4449   -0.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0654   -0.8302   -1.4198 O   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  1  0  0  0  0
  5  6  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  2  3  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
  3  6  2  0  0  0  0
 13 14  1  0  0  0  0
  6  7  1  0  0  0  0
 14 15  1  0  0  0  0
  7  9  1  0  0  0  0
 14 16  1  0  0  0  0
  5  8  1  0  0  0  0
 14 17  1  0  0  0  0
  1  2  2  0  0  0  0
 11 18  1  0  0  0  0
  5  4  2  0  0  0  0
 18 19  1  0  0  0  0
  8  9  2  0  0  0  0
 10 20  1  0  0  0  0
  4  1  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-02-M14-s001-mod

>  <DOI>
10.3390/M14

$$$$

File : molecules-02-M13-s001.mol

 11 12  0  0  0  0  0  0  0  0999 V2000
    4.1694   -3.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1682   -4.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8831   -4.8944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8813   -3.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5966   -3.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6015   -4.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3934   -4.7337    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8780   -4.0585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3855   -3.3891    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.6358   -2.6030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8821   -5.7194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  6  2  0  0  0  0
  1  2  2  0  0  0  0
  5  4  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  4  1  1  0  0  0  0
  9 10  1  0  0  0  0
  3 11  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-02-M13-s001

>  <DOI>
10.3390/M13

$$$$

File : molecules-02-M13-s001-mod.mol

 11 12  0  0  0  0  0  0  0  0999 V2000
   -0.0167    1.3824    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2040   -0.6884   -0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1612    2.0988    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3795    1.4312   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4103    0.0281   -0.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7172   -0.3404   -0.0350 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4702    0.7201   -0.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6978    1.8412   -0.0230 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.1767    3.2257   -0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2168   -2.0847   -0.0194 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  6  2  0  0  0  0
  1  2  2  0  0  0  0
  5  4  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  4  1  1  0  0  0  0
  9 10  1  0  0  0  0
  3 11  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-02-M13-s001-mod

>  <DOI>
10.3390/M13

$$$$

File : molecules-02-M12-s001.mol

 19 22  0  0  0  0  0  0  0  0999 V2000
    4.2902   -5.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2891   -6.5190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0039   -6.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0021   -5.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7175   -5.6880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7224   -6.5190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5142   -6.7712    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9988   -6.0960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5063   -5.4266    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    7.0625   -4.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2861   -2.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2849   -3.5398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9997   -3.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9979   -2.2997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7133   -2.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7182   -3.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5101   -3.7921    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.9946   -3.1168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5022   -2.4475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  9 10  1  0  0  0  0
  5  6  1  0  0  0  0
 11 12  2  0  0  0  0
  2  3  1  0  0  0  0
 12 13  1  0  0  0  0
 13 16  2  0  0  0  0
  3  6  2  0  0  0  0
 15 14  2  0  0  0  0
 14 11  1  0  0  0  0
 15 16  1  0  0  0  0
  1  2  2  0  0  0  0
  5  4  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 15  1  0  0  0  0
 10 17  1  0  0  0  0
  9  5  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-02-M12-s001

>  <DOI>
10.3390/M12

$$$$

File : molecules-02-M12-s001-mod.mol

 19 22  0  0  0  0  0  0  0  0999 V2000
    5.1296   -2.2248   -0.5101 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4028   -0.8657   -0.4262 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4003    0.0359   -0.2188 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8382   -2.6857   -0.3848 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8021   -1.7828   -0.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0778   -0.4069   -0.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9087    0.2324    0.1173 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9401   -0.6126    0.1673 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4430   -1.9101   -0.0104 N   0  0  3  0  0  0  0  0  0  0  0  0
    0.6716   -3.1555   -0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1585   -2.7967    4.4138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3640   -2.0864    3.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5409   -2.2827    2.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1391   -3.7013    4.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2925   -3.9167    3.4215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5003   -3.1974    2.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4779   -3.6212    1.3548 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.2285   -4.5515    2.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7786   -4.7247    3.2129 N   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  9 10  1  0  0  0  0
  5  6  1  0  0  0  0
 11 12  2  0  0  0  0
  2  3  1  0  0  0  0
 12 13  1  0  0  0  0
 13 16  2  0  0  0  0
  3  6  2  0  0  0  0
 15 14  2  0  0  0  0
 14 11  1  0  0  0  0
 15 16  1  0  0  0  0
  1  2  2  0  0  0  0
  5  4  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 15  1  0  0  0  0
 10 17  1  0  0  0  0
  9  5  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-02-M12-s001-mod

>  <DOI>
10.3390/M12

$$$$

File : molecules-02-M11-s001.mol

 20 19  0  0  0  0  0  0  0  0999 V2000
    0.1875    1.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1833    0.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1792    0.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5375   -0.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8917   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9000    2.2292    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.1833    2.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6125    2.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6958    2.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6917    1.1917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4042    0.7792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000   -0.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1125   -0.4583    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.8250   -0.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1143   -1.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6958   -1.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8208    0.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8167    1.6083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2292    2.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4000    2.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
 10 11  1  0  0  0  0
  1  6  1  0  0  0  0
 11 12  2  0  0  0  0
  1  2  2  0  0  0  0
 12 13  1  0  0  0  0
  6  7  1  0  0  0  0
 13 14  1  0  0  0  0
  3  4  1  0  0  0  0
 13 15  1  0  0  0  0
  6  8  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
  6  9  1  0  0  0  0
 17 18  2  0  0  0  0
  3  5  1  0  0  0  0
 18 19  1  0  0  0  0
  9 10  2  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-02-M11-s001

>  <DOI>
10.3390/M11

$$$$

File : molecules-02-M11-s001-mod.mol

 20 19  0  0  0  0  0  0  0  0999 V2000
   -0.0184    1.5028    0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1045    2.1716    0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2274    2.8404   -0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8872    3.2190    1.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8623    3.2330   -1.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.4513   -0.4944   -0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7002   -0.5305    1.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7132   -0.5094   -1.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0828   -1.2398   -2.0857 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7477   -1.7096   -3.2259 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1173   -2.4399   -4.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8325   -2.9453   -5.3136 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.1408   -2.4267   -6.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8118   -4.4751   -5.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2817   -2.4549   -5.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3592   -3.2645   -7.4176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8591   -4.1024   -8.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2837   -4.5736   -8.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0110   -4.5973   -9.4305 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
 10 11  1  0  0  0  0
  1  6  1  0  0  0  0
 11 12  2  0  0  0  0
  1  2  2  0  0  0  0
 12 13  1  0  0  0  0
  6  7  1  0  0  0  0
 13 14  1  0  0  0  0
  3  4  1  0  0  0  0
 13 15  1  0  0  0  0
  6  8  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
  6  9  1  0  0  0  0
 17 18  2  0  0  0  0
  3  5  1  0  0  0  0
 18 19  1  0  0  0  0
  9 10  2  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-02-M11-s001-mod

>  <DOI>
10.3390/M11

$$$$

File : molecules-02-M10-s001.mol

 20 20  0  0  0  0  0  0  0  0999 V2000
    2.8333   -3.8750    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.2625   -3.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5416   -3.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8333   -4.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5416   -5.1208    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.2625   -4.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9750   -3.4666    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.1166   -5.1208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5416   -2.6375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4083   -3.4666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6916   -3.8791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4083   -2.6416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1125   -3.4666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5416   -5.9458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9750   -5.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1208   -3.8791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9750   -2.6416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8375   -3.4666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5500   -3.8791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2666   -3.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  2  2  0  0  0  0
  7  2  1  0  0  0  0
  8  4  2  0  0  0  0
  9  3  2  0  0  0  0
 10 11  1  0  0  0  0
 11  7  1  0  0  0  0
 12 10  2  0  0  0  0
 13  1  1  0  0  0  0
 14  5  1  0  0  0  0
 15  6  1  0  0  0  0
 16 10  1  0  0  0  0
 17  7  1  0  0  0  0
 18 16  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
  6  5  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-02-M10-s001

>  <DOI>
10.3390/M10

$$$$

File : molecules-02-M10-s001-mod.mol

 20 20  0  0  0  0  0  0  0  0999 V2000
   -0.0012    1.3614    0.1060 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.2160   -0.6647   -0.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0120    0.0312   -0.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1667    2.0207    0.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3404    1.3712    0.1162 N   0  0  3  0  0  0  0  0  0  0  0  0
    2.3728    0.0217   -0.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2317   -2.1515   -0.4700 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.1610    3.2203    0.4180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0683   -0.5662   -0.2167 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6580   -4.3579    0.5056 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5351   -2.8671    0.6891 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2429   -4.8023   -0.4537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2657    2.0930    0.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5956    2.1159    0.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6934   -0.6955   -0.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1179   -5.1919    1.4080 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4967   -2.4606   -1.7758 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2751   -6.6152    1.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4008   -7.4006    2.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2351   -8.9003    2.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  2  2  0  0  0  0
  7  2  1  0  0  0  0
  8  4  2  0  0  0  0
  9  3  2  0  0  0  0
 10 11  1  0  0  0  0
 11  7  1  0  0  0  0
 12 10  2  0  0  0  0
 13  1  1  0  0  0  0
 14  5  1  0  0  0  0
 15  6  1  0  0  0  0
 16 10  1  0  0  0  0
 17  7  1  0  0  0  0
 18 16  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
  6  5  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-02-M10-s001-mod

>  <DOI>
10.3390/M10

$$$$

File : molecules-02-M9-s001.mol

 24 24  0  0  0  0  0  0  0  0999 V2000
    4.6208   -4.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1875   -4.6209    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    3.9000   -4.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1875   -5.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9000   -5.8584    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.6208   -5.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3375   -4.2084    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.3375   -3.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0500   -5.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -5.8584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9000   -3.3792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0500   -4.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6250   -2.9709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3375   -5.8584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4709   -4.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7666   -5.8584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1917   -6.6834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1917   -5.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9000   -6.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0500   -2.9709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4791   -5.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9084   -5.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0542   -2.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7708   -1.7334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  1  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  7  1  1  0  0  0  0
  8  7  1  0  0  0  0
  9 12  1  0  0  0  0
 10  4  2  0  0  0  0
 11  3  2  0  0  0  0
 12  7  1  0  0  0  0
 13  8  2  0  0  0  0
 14  9  2  0  0  0  0
 15  2  1  0  0  0  0
 16  9  1  0  0  0  0
 17 18  2  0  0  0  0
 18 21  1  0  0  0  0
 19  5  1  0  0  0  0
 20  8  1  0  0  0  0
 21 16  1  0  0  0  0
 22 18  1  0  0  0  0
 23 20  1  0  0  0  0
 24 23  1  0  0  0  0
  4  2  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-02-M9-s001

>  <DOI>
10.3390/M9

$$$$

File : molecules-02-M9-s001-mod.mol

 24 24  0  0  0  0  0  0  0  0999 V2000
   -0.0171    1.4115    0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1858   -0.6496   -0.0128 N   0  0  3  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3379    0.0462   -0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3333    1.3916   -0.0127 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.1534    2.0845    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3266    2.1573    0.0201 C   0  0  3  0  0  0  0  0  0  0  0  0
   -2.1205    1.7953   -1.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3729    2.6116    1.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3978   -0.5494   -0.0325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0408   -0.6329    0.0090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1208    1.7762    1.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6693    1.0121   -2.0104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6061    3.4280    0.4854 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2180   -2.1142   -0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2290    2.4487    2.3659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8852    2.1174    4.3620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2505    2.9659    3.5842 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6034    2.1217   -0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3289    2.3431   -1.4123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4143    3.2874    2.3725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5425    3.7032    3.8254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0369    1.9484   -2.6170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3847    2.6702   -2.6760 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  1  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  7  1  1  0  0  0  0
  8  7  1  0  0  0  0
  9 12  1  0  0  0  0
 10  4  2  0  0  0  0
 11  3  2  0  0  0  0
 12  7  1  0  0  0  0
 13  8  2  0  0  0  0
 14  9  2  0  0  0  0
 15  2  1  0  0  0  0
 16  9  1  0  0  0  0
 17 18  2  0  0  0  0
 18 21  1  0  0  0  0
 19  5  1  0  0  0  0
 20  8  1  0  0  0  0
 21 16  1  0  0  0  0
 22 18  1  0  0  0  0
 23 20  1  0  0  0  0
 24 23  1  0  0  0  0
  4  2  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-02-M9-s001-mod

>  <DOI>
10.3390/M9

$$$$

File : molecules-02-M8-s001.mol

 24 24  0  0  0  0  0  0  0  0999 V2000
    4.9750   -4.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5459   -4.6875    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.2542   -4.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5459   -5.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2542   -5.9333    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.9750   -5.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6875   -4.2791    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6875   -3.4541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4042   -5.5166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4042   -4.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8292   -5.9333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2542   -3.4500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1209   -5.9291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9791   -3.0375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6875   -5.9291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8250   -4.2791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8334   -5.5166    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2542   -6.7583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4042   -3.0416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5458   -5.9291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8334   -4.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0458   -6.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4083   -2.2166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1250   -1.8041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  1  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  7  1  1  0  0  0  0
  8  7  1  0  0  0  0
  9 10  1  0  0  0  0
 10  7  1  0  0  0  0
 11  4  2  0  0  0  0
 12  3  2  0  0  0  0
 13  9  1  0  0  0  0
 14  8  2  0  0  0  0
 15  9  2  0  0  0  0
 16  2  1  0  0  0  0
 17 13  1  0  0  0  0
 18  5  1  0  0  0  0
 19  8  1  0  0  0  0
 20 17  1  0  0  0  0
 21 17  1  0  0  0  0
 22 17  1  0  0  0  0
 23 19  1  0  0  0  0
 24 23  1  0  0  0  0
  4  2  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-02-M8-s001

>  <DOI>
10.3390/M8

$$$$

File : molecules-02-M8-s001-mod.mol

 24 24  0  0  0  0  0  0  0  0999 V2000
   -0.0171    1.4115    0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1858   -0.6496   -0.0128 N   0  0  3  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3379    0.0462   -0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3333    1.3916   -0.0127 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.1534    2.0845    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3266    2.1573    0.0201 C   0  0  3  0  0  0  0  0  0  0  0  0
   -2.1205    1.7953   -1.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3729    2.6116    1.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1208    1.7762    1.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3978   -0.5494   -0.0325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0408   -0.6329    0.0090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2290    2.4487    2.3659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6693    1.0121   -2.0104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6061    3.4280    0.4854 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2180   -2.1142   -0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4143    3.2874    2.3725 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6034    2.1217   -0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3289    2.3431   -1.4123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2310    3.0262    1.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2632    2.9610    3.6027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9975    4.7589    2.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0369    1.9484   -2.6170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3847    2.6702   -2.6760 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  1  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  7  1  1  0  0  0  0
  8  7  1  0  0  0  0
  9 10  1  0  0  0  0
 10  7  1  0  0  0  0
 11  4  2  0  0  0  0
 12  3  2  0  0  0  0
 13  9  1  0  0  0  0
 14  8  2  0  0  0  0
 15  9  2  0  0  0  0
 16  2  1  0  0  0  0
 17 13  1  0  0  0  0
 18  5  1  0  0  0  0
 19  8  1  0  0  0  0
 20 17  1  0  0  0  0
 21 17  1  0  0  0  0
 22 17  1  0  0  0  0
 23 19  1  0  0  0  0
 24 23  1  0  0  0  0
  4  2  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-02-M8-s001-mod

>  <DOI>
10.3390/M8

$$$$

File : molecules-02-M7-s001.mol

 23 23  0  0  0  0  0  0  0  0999 V2000
    4.9791   -4.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5417   -4.6875    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.2584   -4.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5417   -5.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2584   -5.9333    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.9791   -5.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6916   -4.2791    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6916   -3.4541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4083   -5.5166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4083   -4.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8333   -5.9333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2584   -3.4500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9833   -3.0375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6916   -5.9291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1250   -5.9291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8292   -4.2791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2584   -6.7583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4083   -3.0416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8375   -5.5166    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.4125   -2.2166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5500   -5.9291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8375   -4.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1292   -1.8041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  7  1  1  0  0  0  0
  8  7  1  0  0  0  0
  9 10  1  0  0  0  0
 10  7  1  0  0  0  0
 11  4  2  0  0  0  0
 12  3  2  0  0  0  0
 13  8  2  0  0  0  0
 14  9  2  0  0  0  0
 15  9  1  0  0  0  0
 16  2  1  0  0  0  0
 17  5  1  0  0  0  0
 18  8  1  0  0  0  0
 19 15  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 19  1  0  0  0  0
 23 20  1  0  0  0  0
  5  4  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-02-M7-s001

>  <DOI>
10.3390/M7

$$$$

File : molecules-02-M7-s001-mod.mol

 23 23  0  0  0  0  0  0  0  0999 V2000
   -0.0171    1.4115    0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1858   -0.6496   -0.0128 N   0  0  3  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3379    0.0462   -0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3333    1.3916   -0.0127 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.1534    2.0845    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3266    2.1573    0.0201 C   0  0  3  0  0  0  0  0  0  0  0  0
   -2.1205    1.7953   -1.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3729    2.6116    1.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1208    1.7762    1.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3978   -0.5494   -0.0321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0408   -0.6329    0.0090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6693    1.0121   -2.0104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6061    3.4280    0.4854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2290    2.4487    2.3659 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2180   -2.1142   -0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6034    2.1217   -0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3289    2.3431   -1.4123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4143    3.2874    2.3725 C   0  0  3  0  0  0  0  0  0  0  0  0
   -4.0369    1.9484   -2.6170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5427    2.5816    1.6179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8492    3.5444    3.8167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3847    2.6702   -2.6760 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  7  1  1  0  0  0  0
  8  7  1  0  0  0  0
  9 10  1  0  0  0  0
 10  7  1  0  0  0  0
 11  4  2  0  0  0  0
 12  3  2  0  0  0  0
 13  8  2  0  0  0  0
 14  9  2  0  0  0  0
 15  9  1  0  0  0  0
 16  2  1  0  0  0  0
 17  5  1  0  0  0  0
 18  8  1  0  0  0  0
 19 15  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 19  1  0  0  0  0
 23 20  1  0  0  0  0
  5  4  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-02-M7-s001-mod

>  <DOI>
10.3390/M7

$$$$

File : molecules-02-M6-s001.mol

 23 23  0  0  0  0  0  0  0  0999 V2000
    4.6208   -4.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1875   -4.6917    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    3.9000   -4.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1875   -5.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9000   -5.9292    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.6208   -5.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3375   -4.2792    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.3375   -3.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -5.9292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9000   -3.4500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0500   -4.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0500   -5.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6250   -3.0417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3375   -5.9292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4709   -4.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9000   -6.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0500   -3.0417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7666   -5.9292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0542   -2.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4791   -5.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1917   -5.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7708   -1.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9084   -5.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  7  1  1  0  0  0  0
  8  7  1  0  0  0  0
  9  4  2  0  0  0  0
 10  3  2  0  0  0  0
 11  7  1  0  0  0  0
 12 11  1  0  0  0  0
 13  8  2  0  0  0  0
 14 12  2  0  0  0  0
 15  2  1  0  0  0  0
 16  5  1  0  0  0  0
 17  8  1  0  0  0  0
 18 12  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 20  1  0  0  0  0
 22 19  1  0  0  0  0
 23 21  1  0  0  0  0
  5  4  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-02-M6-s001

>  <DOI>
10.3390/M6

$$$$

File : molecules-02-M6-s001-mod.mol

 23 23  0  0  0  0  0  0  0  0999 V2000
   -0.0171    1.4115    0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1858   -0.6496   -0.0128 N   0  0  3  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3379    0.0462   -0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3333    1.3916   -0.0127 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.1534    2.0845    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3266    2.1573    0.0201 C   0  0  3  0  0  0  0  0  0  0  0  0
   -2.1205    1.7953   -1.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3978   -0.5494   -0.0321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0408   -0.6329    0.0090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1208    1.7762    1.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3729    2.6116    1.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6693    1.0121   -2.0104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6061    3.4280    0.4854 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2180   -2.1142   -0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6034    2.1217   -0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3289    2.3431   -1.4123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2290    2.4487    2.3659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0369    1.9484   -2.6170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4143    3.2874    2.3725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2632    2.9610    3.6027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3847    2.6702   -2.6760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5121    3.8448    3.6097 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  7  1  1  0  0  0  0
  8  7  1  0  0  0  0
  9  4  2  0  0  0  0
 10  3  2  0  0  0  0
 11  7  1  0  0  0  0
 12 11  1  0  0  0  0
 13  8  2  0  0  0  0
 14 12  2  0  0  0  0
 15  2  1  0  0  0  0
 16  5  1  0  0  0  0
 17  8  1  0  0  0  0
 18 12  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 20  1  0  0  0  0
 22 19  1  0  0  0  0
 23 21  1  0  0  0  0
  5  4  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-02-M6-s001-mod

>  <DOI>
10.3390/M6

$$$$

File : molecules-02-M5-s001.mol

 24 24  0  0  0  0  0  0  0  0999 V2000
    4.2625   -4.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8292   -4.6917    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    3.5417   -4.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8292   -5.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5417   -5.9292    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.2625   -5.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9791   -4.2792    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9791   -3.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1166   -5.9292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5417   -3.4500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6916   -4.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6916   -5.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2667   -3.0417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9791   -5.9292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1125   -4.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5417   -6.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6916   -3.0417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4083   -5.9292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5500   -5.5167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7000   -2.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1250   -5.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8334   -5.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2625   -5.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4125   -1.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  1  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  7  1  1  0  0  0  0
  8  7  1  0  0  0  0
  9  4  2  0  0  0  0
 10  3  2  0  0  0  0
 11  7  1  0  0  0  0
 12 11  1  0  0  0  0
 13  8  2  0  0  0  0
 14 12  2  0  0  0  0
 15  2  1  0  0  0  0
 16  5  1  0  0  0  0
 17  8  1  0  0  0  0
 18 12  1  0  0  0  0
 19 22  1  0  0  0  0
 20 17  1  0  0  0  0
 21 18  1  0  0  0  0
 22 21  1  0  0  0  0
 23 19  1  0  0  0  0
 24 20  1  0  0  0  0
  4  2  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-02-M5-s001

>  <DOI>
10.3390/M5

$$$$

File : molecules-02-M5-s001-mod.mol

 24 24  0  0  0  0  0  0  0  0999 V2000
   -0.0171    1.4115    0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1858   -0.6496   -0.0128 N   0  0  3  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3379    0.0462   -0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3333    1.3916   -0.0127 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.1534    2.0845    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3266    2.1573    0.0201 C   0  0  3  0  0  0  0  0  0  0  0  0
   -2.1205    1.7953   -1.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3978   -0.5494   -0.0325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0408   -0.6329    0.0090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1208    1.7762    1.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3729    2.6116    1.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6693    1.0121   -2.0104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6061    3.4280    0.4854 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2180   -2.1142   -0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6034    2.1217   -0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3289    2.3431   -1.4123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2290    2.4487    2.3659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5435    3.3144    4.7856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0369    1.9484   -2.6170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4143    3.2874    2.3725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2632    2.9610    3.6027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2515    3.0485    5.9980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3847    2.6702   -2.6760 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  1  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  7  1  1  0  0  0  0
  8  7  1  0  0  0  0
  9  4  2  0  0  0  0
 10  3  2  0  0  0  0
 11  7  1  0  0  0  0
 12 11  1  0  0  0  0
 13  8  2  0  0  0  0
 14 12  2  0  0  0  0
 15  2  1  0  0  0  0
 16  5  1  0  0  0  0
 17  8  1  0  0  0  0
 18 12  1  0  0  0  0
 19 22  1  0  0  0  0
 20 17  1  0  0  0  0
 21 18  1  0  0  0  0
 22 21  1  0  0  0  0
 23 19  1  0  0  0  0
 24 20  1  0  0  0  0
  4  2  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-02-M5-s001-mod

>  <DOI>
10.3390/M5

$$$$

File : molecules-02-M4-s001.mol

 15 15  0  0  0  0  0  0  0  0999 V2000
   -0.3640    1.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3693    0.3602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3440   -0.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0631    0.3535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0645    1.1840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3505    1.5988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7803   -0.0615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4958    0.3542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2125   -0.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9292    0.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6417   -0.0500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2143   -0.8833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9274    1.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0764    1.6076    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0856   -0.0491    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  3  4  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  5  1  0  0  0  0
  9 10  1  0  0  0  0
  2  3  1  0  0  0  0
 10 11  1  0  0  0  0
  5  6  2  0  0  0  0
  9 12  2  0  0  0  0
  6  1  1  0  0  0  0
 10 13  2  0  0  0  0
  1  2  2  0  0  0  0
  1 14  1  0  0  0  0
  4  7  1  0  0  0  0
  2 15  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-02-M4-s001

>  <DOI>
10.3390/M4

$$$$

File : molecules-02-M4-s001-mod.mol

 15 15  0  0  0  0  0  0  0  0999 V2000
   -0.0167    1.3792    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1732    2.0869    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3796    1.4099   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3965    0.0280   -0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   -0.6787   -0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7109   -0.7089   -0.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1503   -0.9556    1.3375 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3084   -1.6050    1.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7566   -1.8566    2.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9127   -2.5049    3.2029 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9872   -1.9854    0.6376 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0783   -1.4766    3.9024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5313    2.2271    0.0359 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1514    3.8228    0.0110 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  3  4  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  5  1  0  0  0  0
  9 10  1  0  0  0  0
  2  3  1  0  0  0  0
 10 11  1  0  0  0  0
  5  6  2  0  0  0  0
  9 12  2  0  0  0  0
  6  1  1  0  0  0  0
 10 13  2  0  0  0  0
  1  2  2  0  0  0  0
  1 14  1  0  0  0  0
  4  7  1  0  0  0  0
  2 15  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-02-M4-s001-mod

>  <DOI>
10.3390/M4

$$$$

File : molecules-02-M3-s001.mol

 24 25  0  0  0  0  0  0  0  0999 V2000
    3.5777   -0.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2815   -2.1209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9965   -1.7132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9978   -0.8868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2880   -0.4762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8431    0.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8443   -0.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1294   -0.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4130   -0.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4159    0.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1312    0.7545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6979   -0.8966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0125   -0.4792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7250   -0.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4375   -0.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4333    0.3500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7268   -1.7167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1542   -0.8837    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8625   -0.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5577    0.7540    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5591   -0.8976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7128   -0.4753    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7095   -2.1282    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
 12  7  1  0  0  0  0
  6  1  1  0  0  0  0
 10 13  1  0  0  0  0
  1  2  2  0  0  0  0
 13 14  1  0  0  0  0
  3  4  2  0  0  0  0
 14 15  1  0  0  0  0
  7  8  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  8  9  1  0  0  0  0
 15 18  2  0  0  0  0
  4  5  1  0  0  0  0
 16 19  1  0  0  0  0
  9 10  2  0  0  0  0
 19 20  1  0  0  0  0
 20  1  1  0  0  0  0
  2  3  1  0  0  0  0
  7 21  1  0  0  0  0
 10 11  1  0  0  0  0
  8 22  1  0  0  0  0
  5  6  2  0  0  0  0
  5 23  1  0  0  0  0
 11 12  2  0  0  0  0
  4 24  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-02-M3-s001

>  <DOI>
10.3390/M3

$$$$

File : molecules-02-M3-s001-mod.mol

 24 25  0  0  0  0  0  0  0  0999 V2000
   -0.0167    1.3780    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1705    2.0863    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3777    1.4131   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3983    0.0301   -0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2092   -0.6793   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5939    6.1867    4.8230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5751    4.8022    4.8149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3675    4.1278    4.7944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1806    4.8360    4.7811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1993    6.2183    4.7892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4051    6.8938    4.8101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8652    4.1008    4.7583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4589    3.8699    3.3699 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3059    3.2248    3.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8913    2.9892    1.6872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5929    3.3788    0.7769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6044    2.8352    4.0139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7384    2.3441    1.4209 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3320    2.1132    0.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1086    7.0346    4.8420 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  -10.0661    3.9133    4.8316 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2333   -2.4151   -0.0228 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9142   -0.8159   -0.0403 Cl  0  0  0  0  0  0  0  0  0  0  0  0
 12  7  1  0  0  0  0
  6  1  1  0  0  0  0
 10 13  1  0  0  0  0
  1  2  2  0  0  0  0
 13 14  1  0  0  0  0
  3  4  2  0  0  0  0
 14 15  1  0  0  0  0
  7  8  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  8  9  1  0  0  0  0
 15 18  2  0  0  0  0
  4  5  1  0  0  0  0
 16 19  1  0  0  0  0
  9 10  2  0  0  0  0
 19 20  1  0  0  0  0
 20  1  1  0  0  0  0
  2  3  1  0  0  0  0
  7 21  1  0  0  0  0
 10 11  1  0  0  0  0
  8 22  1  0  0  0  0
  5  6  2  0  0  0  0
  5 23  1  0  0  0  0
 11 12  2  0  0  0  0
  4 24  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-02-M3-s001-mod

>  <DOI>
10.3390/M3

$$$$

File : molecules-02-M1-s001.mol

 41 46  0  0  0  0  0  0  0  0999 V2000
    0.9319   -3.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9307   -3.8773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6372   -4.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6354   -2.6580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3383   -3.0588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3371   -3.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0496   -4.2929    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    3.7592   -3.8815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7604   -3.0609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3363   -2.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1458   -2.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0237   -1.7375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5517   -3.1911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3646   -3.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7652   -2.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3551   -1.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5435   -1.7888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5777   -2.4818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9899   -3.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8000   -3.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2031   -3.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0124   -3.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4184   -3.1766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0048   -2.4756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1969   -2.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0484   -5.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7458   -5.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3417   -5.5126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7418   -6.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4384   -6.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1422   -6.3236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1408   -5.5114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4395   -5.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8441   -6.7279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6542   -6.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2292   -6.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0175   -6.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5922   -5.7819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3794   -4.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5866   -4.7845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0154   -5.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  9  1  0  0  0  0
 19 20  1  0  0  0  0
  4  1  1  0  0  0  0
 20 21  2  0  0  0  0
  9 10  1  0  0  0  0
 21 22  1  0  0  0  0
  5  6  1  0  0  0  0
 22 23  2  0  0  0  0
 10 11  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 10 12  2  0  0  0  0
  7 26  1  0  0  0  0
  2  3  1  0  0  0  0
 26 27  1  0  0  0  0
 11 13  2  0  0  0  0
 26 28  2  0  0  0  0
  3  6  2  0  0  0  0
 27 29  2  0  0  0  0
 13 14  1  0  0  0  0
 29 30  1  0  0  0  0
  1  2  2  0  0  0  0
 30 31  2  0  0  0  0
 14 15  2  0  0  0  0
 31 32  1  0  0  0  0
  5  4  2  0  0  0  0
 32 33  2  0  0  0  0
 33 27  1  0  0  0  0
 15 16  1  0  0  0  0
 31 34  1  0  0  0  0
  6  7  1  0  0  0  0
 34 35  1  0  0  0  0
 16 17  2  0  0  0  0
 35 36  1  0  0  0  0
 17 11  1  0  0  0  0
 36 37  2  0  0  0  0
  7  8  1  0  0  0  0
 37 38  1  0  0  0  0
 15 18  1  0  0  0  0
 38 39  2  0  0  0  0
  8  9  2  0  0  0  0
 39 40  1  0  0  0  0
 18 19  1  0  0  0  0
 40 41  2  0  0  0  0
 41 36  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-02-M1-s001

>  <DOI>
10.3390/M1

$$$$

File : molecules-02-M1-s001-mod.mol

 41 46  0  0  0  0  0  0  0  0999 V2000
   -0.1328    1.2769   -0.4513 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0228    2.0416   -0.4092 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2560    1.4424   -0.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0623   -0.0959   -0.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1762   -0.7126   -0.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3467    0.0604   -0.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4130   -0.8094    0.0045 N   0  0  3  0  0  0  0  0  0  0  0  0
    2.9681   -2.0945    0.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6101   -2.1162   -0.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7466   -3.3049   -0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0484   -3.6246    1.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6868   -4.0259   -1.0158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7947   -4.8052    1.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5349   -5.0997    2.3411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5405   -4.2247    3.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7996   -3.0495    3.3726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0522   -2.7504    2.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2717   -4.5184    4.5262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2326   -3.5757    5.5995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0978   -4.0670    6.7314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5547   -4.8660    7.7201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3483   -5.3166    8.7583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6851   -4.9680    8.8080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2280   -4.1682    7.8198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4333   -3.7140    6.7839 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7057   -0.4370    0.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4473   -0.0740   -1.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2602   -0.4005    1.1673 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7516    0.4210   -1.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4406    0.7583   -2.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8412    0.6073   -3.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5444    0.1159   -3.5276 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8503   -0.2293   -2.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5239    0.9410   -4.5552 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8486    0.7609   -5.8016 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7555    1.1809   -6.9295 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5999    0.2580   -7.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4318    0.6432   -8.5523 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4190    1.9514   -8.9990 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5740    2.8741   -8.4113 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7389    2.4878   -7.3796 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  9  1  0  0  0  0
 19 20  1  0  0  0  0
  4  1  1  0  0  0  0
 20 21  2  0  0  0  0
  9 10  1  0  0  0  0
 21 22  1  0  0  0  0
  5  6  1  0  0  0  0
 22 23  2  0  0  0  0
 10 11  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 10 12  2  0  0  0  0
  7 26  1  0  0  0  0
  2  3  1  0  0  0  0
 26 27  1  0  0  0  0
 11 13  2  0  0  0  0
 26 28  2  0  0  0  0
  3  6  2  0  0  0  0
 27 29  2  0  0  0  0
 13 14  1  0  0  0  0
 29 30  1  0  0  0  0
  1  2  2  0  0  0  0
 30 31  2  0  0  0  0
 14 15  2  0  0  0  0
 31 32  1  0  0  0  0
  5  4  2  0  0  0  0
 32 33  2  0  0  0  0
 33 27  1  0  0  0  0
 15 16  1  0  0  0  0
 31 34  1  0  0  0  0
  6  7  1  0  0  0  0
 34 35  1  0  0  0  0
 16 17  2  0  0  0  0
 35 36  1  0  0  0  0
 17 11  1  0  0  0  0
 36 37  2  0  0  0  0
  7  8  1  0  0  0  0
 37 38  1  0  0  0  0
 15 18  1  0  0  0  0
 38 39  2  0  0  0  0
  8  9  2  0  0  0  0
 39 40  1  0  0  0  0
 18 19  1  0  0  0  0
 40 41  2  0  0  0  0
 41 36  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-02-M1-s001-mod

>  <DOI>
10.3390/M1

$$$$

File : molecules-03-M90-s001.mol

 24 25  0  0  0  0  0  0  0  0999 V2000
   -2.7806    1.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7818    0.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0669   -0.0235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3505    0.3898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3534    1.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0687    1.6295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4966   -0.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4952    1.6290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0712    2.4545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3580    2.8691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6404    1.6355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0756    1.2257    0.0000 Se  0  0  0  0  0  0  0  0  0  0  0  0
    4.3098    1.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3109    0.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5961   -0.0235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8797    0.3898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8825    1.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5979    1.6295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0257   -0.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0243    1.6290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6004    2.4545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8871    2.8691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1696    1.6355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4536    1.2257    0.0000 Se  0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0  0  0  0
  6  1  1  0  0  0  0
  1  2  2  0  0  0  0
 13 14  2  0  0  0  0
  2  7  1  0  0  0  0
 14 15  1  0  0  0  0
  3  4  2  0  0  0  0
 15 16  2  0  0  0  0
  1  8  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
  6  9  1  0  0  0  0
 14 19  1  0  0  0  0
  4  5  1  0  0  0  0
 13 20  1  0  0  0  0
  9 10  1  0  0  0  0
 18 21  1  0  0  0  0
  2  3  1  0  0  0  0
 21 22  1  0  0  0  0
  5 11  1  0  0  0  0
 17 23  1  0  0  0  0
  5  6  2  0  0  0  0
 23 24  1  0  0  0  0
 12 24  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-03-M90-s001

>  <DOI>
10.3390/M90

$$$$

File : molecules-03-M90-s001-mod.mol

 24 25  0  0  0  0  0  0  0  0999 V2000
   -0.0168    1.3872    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1864    2.0772    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3340    1.4283   -0.0130 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3868    0.1109   -0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2298   -0.6458   -0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1819    3.5842    0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1973    2.0604    0.0302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2816   -0.7935    0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7007   -1.0359   -1.3340 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3032   -2.1510   -0.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3526   -2.8135    1.8215 Se  0  0  0  0  0  0  0  0  0  0  0  0
    0.5430   -9.4554    3.2947 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8077  -10.0250    3.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8867   -9.2674    3.2733 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8110   -7.9511    3.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5858   -7.3107    3.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4264   -8.0689    3.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9498  -11.5252    3.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5665  -10.2404    3.2959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9279   -7.4083    3.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3688   -7.1931    1.9767 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5124   -5.8055    3.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4630   -5.1430    1.4603 Se  0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0  0  0  0
  6  1  1  0  0  0  0
  1  2  2  0  0  0  0
 13 14  2  0  0  0  0
  2  7  1  0  0  0  0
 14 15  1  0  0  0  0
  3  4  2  0  0  0  0
 15 16  2  0  0  0  0
  1  8  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
  6  9  1  0  0  0  0
 14 19  1  0  0  0  0
  4  5  1  0  0  0  0
 13 20  1  0  0  0  0
  9 10  1  0  0  0  0
 18 21  1  0  0  0  0
  2  3  1  0  0  0  0
 21 22  1  0  0  0  0
  5 11  1  0  0  0  0
 17 23  1  0  0  0  0
  5  6  2  0  0  0  0
 23 24  1  0  0  0  0
 12 24  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-03-M90-s001-mod

>  <DOI>
10.3390/M90

$$$$

File : molecules-03-M89-s001.mol

 23 26  0  0  0  0  0  0  0  0999 V2000
   -0.7181    0.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7193   -0.2023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0044   -0.6152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0062    1.0378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7091    0.6287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7099   -0.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4252   -0.6091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1402   -0.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1355    0.6356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4196    1.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4327    1.0374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4329    1.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8563   -0.6041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5667   -0.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2858   -0.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2623    1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5554    0.6376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9869    0.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9913   -0.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7090   -0.5848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4270   -0.1679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4226    0.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7003    1.0769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
 11 12  1  0  0  0  0
  5  6  1  0  0  0  0
  8 13  1  0  0  0  0
  3  6  2  0  0  0  0
 13 14  1  0  0  0  0
  6  7  1  0  0  0  0
 14 15  2  0  0  0  0
 15 19  1  0  0  0  0
  1  2  2  0  0  0  0
 18 16  1  0  0  0  0
  7  8  2  0  0  0  0
 16 17  2  0  0  0  0
 17 14  1  0  0  0  0
 18 19  2  0  0  0  0
  5  4  2  0  0  0  0
  8  9  1  0  0  0  0
  4  1  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-03-M89-s001

>  <DOI>
10.3390/M89

$$$$

File : molecules-03-M89-s001-mod.mol

 23 26  0  0  0  0  0  0  0  0999 V2000
   -0.2845    1.3205    0.4574 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9505    1.9752    0.4518 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0223    3.3313    0.3726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4518    2.0252    0.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4133    3.4267    0.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1596    4.0889    0.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1195    5.4905    0.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2978    6.1995    0.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5317    5.5372    0.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5969    4.1824    0.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3241   -0.0357    0.5376 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9293   -0.7181    0.6127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2615    7.5938    0.0497 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2692    8.2805   -0.6367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6268    9.5630   -0.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9023    8.3597   -2.3928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9083    7.6815   -1.7145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2653    9.6397   -2.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6253   10.2432   -0.9247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9691   11.4979   -0.5242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7085   12.2919   -1.4583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8354   11.4264   -2.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2435   10.2950   -2.6859 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
 11 12  1  0  0  0  0
  5  6  1  0  0  0  0
  8 13  1  0  0  0  0
  3  6  2  0  0  0  0
 13 14  1  0  0  0  0
  6  7  1  0  0  0  0
 14 15  2  0  0  0  0
 15 19  1  0  0  0  0
  1  2  2  0  0  0  0
 18 16  1  0  0  0  0
  7  8  2  0  0  0  0
 16 17  2  0  0  0  0
 17 14  1  0  0  0  0
 18 19  2  0  0  0  0
  5  4  2  0  0  0  0
  8  9  1  0  0  0  0
  4  1  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-03-M89-s001-mod

>  <DOI>
10.3390/M89

$$$$

File : molecules-03-M88-s001.mol

 36 40  0  0  0  0  0  0  0  0999 V2000
   -4.9850   -1.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9850   -2.9800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6875   -3.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3925   -2.9800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3925   -1.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6875   -0.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0950   -3.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2000   -2.9800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2000   -1.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0950   -0.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4925   -0.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4925    0.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2000    1.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0950    0.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7850   -1.4775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0750   -0.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0750    0.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7850    1.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625    1.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625    2.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0750    3.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7850    2.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4375   -5.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3925    0.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3750    0.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3250    5.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2000    0.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9375   -5.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4925   -2.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250    5.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0450   -4.0400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4850    2.2525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3925   -4.4800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4350    1.0700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3750   -1.4900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4350   -1.0925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 12 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 18 22  1  0  0  0  0
  3 23  1  1  0  0  0
  5 24  1  1  0  0  0
 17 25  1  1  0  0  0
 21 26  1  1  0  0  0
  9 27  1  1  0  0  0
  3 28  1  6  0  0  0
 11 29  1  6  0  0  0
 21 30  1  6  0  0  0
  2 31  1  1  0  0  0
 18 32  1  1  0  0  0
  4 33  1  6  0  0  0
 25 34  1  0  0  0  0
 25 35  2  0  0  0  0
  1 36  1  6  0  0  0
M  END
>  <MOL_ID>
molecules-03-M88-s001

>  <DOI>
10.3390/M88

$$$$

File : molecules-03-M88-s001-mod.mol

 36 40  0  0  0  0  0  0  0  0999 V2000
   -0.0330    0.9659    0.5739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2655   -0.5064    0.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3408   -1.4139    1.3263 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7875   -1.0534    1.5865 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0670    0.4236    1.8335 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4672    1.2391    0.6737 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4200   -1.8830    2.7023 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9450   -1.7547    2.5504 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3807   -0.3020    2.7048 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5835    0.6388    1.8114 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8744   -0.1579    2.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2728    1.2819    2.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4181    2.2638    2.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9264    2.0882    2.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7350   -0.9136    3.3781 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2186   -0.5686    3.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4400    0.9287    3.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7397    1.6817    2.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9326    1.2583    3.4171 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5739    0.9592    2.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8807    1.7419    0.9519 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3926    1.3819    0.9308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5250   -1.4044    2.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4504    0.9330    3.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8583    1.3783    4.7235 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0691    3.2435    1.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2064    0.0969    4.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2978   -2.8513    0.7497 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1005   -0.8033    0.9992 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5014    1.3358   -0.3928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6724   -0.7580    0.1676 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7976    2.7606    2.4798 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3504   -1.3168    0.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3108    0.8492    5.8711 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9860    2.2141    4.7461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5772    1.7648   -0.4872 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 12 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 18 22  1  0  0  0  0
  3 23  1  0  0  0  0
  5 24  1  0  0  0  0
 17 25  1  0  0  0  0
 21 26  1  0  0  0  0
  9 27  1  0  0  0  0
  3 28  1  0  0  0  0
 11 29  1  0  0  0  0
 21 30  1  0  0  0  0
  2 31  1  0  0  0  0
 18 32  1  0  0  0  0
  4 33  1  0  0  0  0
 25 34  1  0  0  0  0
 25 35  2  0  0  0  0
  1 36  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-03-M88-s001-mod

>  <DOI>
10.3390/M88

$$$$

File : molecules-03-M87-s001.mol

 37 41  0  0  0  0  0  0  0  0999 V2000
   -5.2800   -1.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2800   -2.9800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9825   -3.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6875   -2.9800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6875   -1.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9825   -0.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3900   -3.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0950   -2.9800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0950   -1.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3900   -0.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1975   -0.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1975    0.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0950    1.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3900    0.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4900   -1.4775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7800   -0.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7800    0.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4900    1.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0675    1.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0675    2.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7800    3.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4900    2.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7325   -5.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6875    0.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0800    0.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0300    5.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0950    0.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2325   -5.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1975   -2.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5300    5.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3400   -4.0400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1900    2.2525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6875   -4.4800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6400   -3.2900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1400    1.0700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6400    1.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0800   -1.4900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 12 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 18 22  1  0  0  0  0
  3 23  1  1  0  0  0
  5 24  1  1  0  0  0
 17 25  1  1  0  0  0
 21 26  1  1  0  0  0
  9 27  1  1  0  0  0
  3 28  1  6  0  0  0
 11 29  1  6  0  0  0
 21 30  1  6  0  0  0
  2 31  1  1  0  0  0
 18 32  1  1  0  0  0
  4 33  1  6  0  0  0
 31 34  1  0  0  0  0
 25 35  1  0  0  0  0
 35 36  1  0  0  0  0
 25 37  2  0  0  0  0
M  END
>  <MOL_ID>
molecules-03-M87-s001

>  <DOI>
10.3390/M87

$$$$

File : molecules-03-M87-s001-mod.mol

 37 41  0  0  0  0  0  0  0  0999 V2000
   -0.0632    0.9166    0.5618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2824   -0.5571    0.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3291   -1.4588    1.3140 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7717   -1.0850    1.5788 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0371    0.3953    1.8275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4317    1.2075    0.6676 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4083   -1.9074    2.6976 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9331   -1.7650    2.5509 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3547   -0.3083    2.7041 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5511    0.6261    1.8108 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8477   -0.1486    2.3791 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2333    1.2959    2.2755 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3679    2.2688    2.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781    2.0768    2.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7126   -0.9063    3.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1932   -0.5469    3.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4027    0.9505    3.4207 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6960    1.7111    2.2993 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8927    1.2902    3.4383 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5350    1.0144    2.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8357    1.8064    0.9796 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3506    1.4350    0.9533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5414   -1.4543    2.5659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4112    0.8971    3.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8191    1.3817    4.7471 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0091    3.3065    1.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1748    0.0886    4.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2982   -2.8977    0.7417 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0816   -0.7812    0.9978 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4585    1.4239   -0.3713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6859   -0.8215    0.1462 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7407    2.7875    2.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3401   -1.3429    0.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1404   -0.3073   -0.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2775    0.8444    5.8885 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8735    1.1516    6.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9401    2.2100    4.7796 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 12 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 18 22  1  0  0  0  0
  3 23  1  0  0  0  0
  5 24  1  0  0  0  0
 17 25  1  0  0  0  0
 21 26  1  0  0  0  0
  9 27  1  0  0  0  0
  3 28  1  0  0  0  0
 11 29  1  0  0  0  0
 21 30  1  0  0  0  0
  2 31  1  0  0  0  0
 18 32  1  0  0  0  0
  4 33  1  0  0  0  0
 31 34  1  0  0  0  0
 25 35  1  0  0  0  0
 35 36  1  0  0  0  0
 25 37  2  0  0  0  0
M  END
>  <MOL_ID>
molecules-03-M87-s001-mod

>  <DOI>
10.3390/M87

$$$$

File : molecules-03-M86-s001.mol

 22 24  0  0  0  0  0  0  0  0999 V2000
   -0.4932    1.0064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5750   -0.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9159    0.6276    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6773    2.1087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1773    2.3489    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -1.2735    2.7337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5750    3.7981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152   -0.1262    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2152   -1.6300    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.9121   -2.3837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5182   -4.6565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5144    0.6276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8174   -0.1262    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.9235    0.8738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3061    2.2329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8136    2.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152   -5.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152   -6.9103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5182   -7.6640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8212   -6.9103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8212   -5.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5182   -2.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 12 16  2  0  0  0  0
 11 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-03-M86-s001

>  <DOI>
10.3390/M86

$$$$

File : molecules-03-M86-s001-mod.mol

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.1829    1.8694   -1.2828 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7780    0.8682   -0.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9983   -0.4051   -0.8355 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7962   -0.2193   -2.2511 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9213    1.1836   -2.5188 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.3786    1.7077   -3.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0776    1.4200   -3.4925 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8319   -1.6600   -0.5685 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2694   -1.6680    0.8338 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.1258   -1.5642    1.7404 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6006   -2.7787    2.5365 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0387   -1.6629   -1.4712 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5152   -0.7486   -1.1929 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2225   -1.3831   -2.6731 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3558   -2.2054   -3.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1526   -2.3636   -2.6004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -3.2940    3.5867 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3549   -3.2202    4.8768 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5824   -2.6315    5.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3193   -2.1170    4.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8279   -2.1895    2.7764 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0684   -2.8648    1.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 12 16  2  0  0  0  0
 11 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-03-M86-s001-mod

>  <DOI>
10.3390/M86

$$$$

File : molecules-03-M85-s001.mol

 26 29  0  0  0  0  0  0  0  0999 V2000
    3.2375   -2.2561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8182   -2.8330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5424   -2.4599    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4163   -1.6530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6038   -1.5261    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8197   -1.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8182   -0.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2458   -2.8678    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2458   -3.6800    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.5386   -4.0878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9531   -5.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9493   -2.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6523   -2.8678    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2500   -2.3262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9200   -1.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1110   -1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0553   -2.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5303   -1.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1997   -1.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3981   -0.9322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2458   -5.7231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2458   -6.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9531   -6.9431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6561   -6.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6561   -5.7231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9531   -4.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 12 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 11 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-03-M85-s001

>  <DOI>
10.3390/M85

$$$$

File : molecules-03-M85-s001-mod.mol

 26 29  0  0  0  0  0  0  0  0999 V2000
   -0.2699    1.4427   -0.5172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2093    0.0005   -0.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1969   -0.3015   -0.9794 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9808    0.8231   -0.5324 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0681    1.8896   -0.2407 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.3966    3.1010   -1.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1859    2.2779    1.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7477   -1.6076   -0.4035 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7938   -2.6955   -0.6577 N   0  0  3  0  0  0  0  0  0  0  0  0
    0.5756   -2.8768   -2.0929 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1540   -4.9824   -0.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0648   -1.9305   -1.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2246   -2.6681   -2.6430 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9810   -2.6472   -2.5499 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3812   -2.0869   -1.3338 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2431   -1.6889   -0.5214 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9454   -3.0839   -3.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2824   -2.9630   -3.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6829   -2.4067   -1.9606 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7611   -1.9758   -1.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1064   -5.8202   -1.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8888   -6.7744   -1.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8362   -6.8912   -0.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7880   -6.0540    0.7594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7936   -5.0988    0.8575 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2427   -3.9462   -0.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 12 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 11 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-03-M85-s001-mod

>  <DOI>
10.3390/M85

$$$$

File : molecules-03-M84-s001.mol

 23 25  0  0  0  0  0  0  0  0999 V2000
   -2.7099    1.0064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6417   -0.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3008    0.6276    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5394    2.1087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0394    2.3489    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -3.4902    2.7337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6417    3.7981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9985   -0.1262    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9985   -1.6300    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   -0.3046   -2.3837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3015   -4.6565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2977    0.6276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6007   -0.1262    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.7068    0.8738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0894    2.2329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5969    2.0670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9985   -5.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9985   -6.9103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3015   -7.6640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6045   -6.9103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6045   -5.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3015   -2.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7598   -1.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 12 16  2  0  0  0  0
 11 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 13 23  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-03-M84-s001

>  <DOI>
10.3390/M84

$$$$

File : molecules-03-M84-s001-mod.mol

 23 25  0  0  0  0  0  0  0  0999 V2000
    1.2185    1.8717   -1.3023 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069    0.8695   -0.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0109   -0.3977   -0.8394 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8037   -0.2187   -2.2551 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9430    1.1810   -2.5325 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.3541    1.7157   -3.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0969    1.3983   -3.5135 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8319   -1.6600   -0.5685 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2694   -1.6680    0.8338 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.1258   -1.5642    1.7404 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6006   -2.7787    2.5365 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0385   -1.6778   -1.4712 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1919   -2.4553   -2.5647 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.4194   -2.1669   -3.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9734   -1.2239   -2.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1058   -0.9405   -1.3290 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -3.2940    3.5867 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3549   -3.2202    4.8768 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5824   -2.6315    5.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3193   -2.1170    4.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8279   -2.1895    2.7764 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0684   -2.8648    1.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2254   -3.4263   -3.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 12 16  2  0  0  0  0
 11 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 13 23  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-03-M84-s001-mod

>  <DOI>
10.3390/M84

$$$$

File : molecules-03-M83-s001.mol

 23 25  0  0  0  0  0  0  0  0999 V2000
   -0.4932    1.0064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5750   -0.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9159    0.6276    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6773    2.1178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1773    2.3489    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -1.2735    2.7337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5750    3.7981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152   -0.1262    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2152   -1.6300    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.9121   -2.3837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5182   -4.6565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5144    0.6276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8174   -0.1262    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.9235    0.8738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3061    2.2329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8136    2.0670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152   -5.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152   -6.9103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5182   -7.6640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8212   -6.9103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8212   -5.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5182   -2.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9765   -1.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 12 16  2  0  0  0  0
 11 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 13 23  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-03-M83-s001

>  <DOI>
10.3390/M83

$$$$

File : molecules-03-M83-s001-mod.mol

 23 25  0  0  0  0  0  0  0  0999 V2000
   -0.0176    1.4436    0.0100 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2232   -0.2973   -0.9051 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1389    0.7659   -0.5731 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3670    1.8301   -0.0012 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.5399    3.0985   -0.8392 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8382    2.0952    1.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8319   -1.6600   -0.5685 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8253   -2.7101   -0.7734 N   0  0  3  0  0  0  0  0  0  0  0  0
    0.3836   -2.7480   -2.1676 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2392   -5.0469   -0.4566 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0154   -1.9168   -1.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3127   -1.8417   -1.0976 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.0644   -2.1463   -2.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2013   -2.3969   -3.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9564   -2.2541   -2.7247 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0693   -5.7542   -1.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9335   -6.7005   -1.7305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7661   -6.9400   -0.6533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5955   -6.2333    0.5225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5936   -5.2860    0.6204 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3364   -4.0197   -0.3473 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8205   -1.4978    0.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 12 16  2  0  0  0  0
 11 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 13 23  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-03-M83-s001-mod

>  <DOI>
10.3390/M83

$$$$

File : molecules-03-M82-s001.mol

 26 29  0  0  0  0  0  0  0  0999 V2000
    1.1250   -0.8519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1932   -1.9163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5341   -1.2307    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2955    0.2503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7955    0.4905    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.3447    0.8753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1932    1.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8333   -1.9845    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8333   -3.4883    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    3.5303   -4.2420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1364   -6.5148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1326   -1.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4356   -1.9845    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.5417   -0.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9242    0.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4318    0.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0303   -1.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9053    0.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2955    1.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8106    1.5928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8333   -7.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8333   -8.7686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1364   -9.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4394   -8.7686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4394   -7.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1364   -4.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 12 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 11 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-03-M82-s001

>  <DOI>
10.3390/M82

$$$$

File : molecules-03-M82-s001-mod.mol

 26 29  0  0  0  0  0  0  0  0999 V2000
    1.1432    1.9343   -1.1469 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7316    0.9121   -0.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0441   -0.3689   -0.8420 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9235   -0.1086   -2.2551 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9953    1.3120   -2.4343 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.2874    1.8113   -3.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1980    1.6589   -3.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9206   -1.5977   -0.5914 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2694   -1.6680    0.8338 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.0672   -1.7178    1.6660 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5731   -2.7901    2.5503 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1801   -1.4922   -1.4122 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5717   -0.5241   -0.9660 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4518   -1.0006   -2.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6672   -1.8690   -3.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3774   -2.1206   -2.5541 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7307   -0.6491   -2.8562 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2153   -1.1552   -4.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4378   -2.0182   -4.7996 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1905   -2.3729   -4.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8143   -3.4380    3.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2096   -3.4195    4.8316 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3638   -2.7536    5.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1230   -2.1065    4.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7271   -2.1237    2.9180 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1456   -2.8154    1.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 12 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 11 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-03-M82-s001-mod

>  <DOI>
10.3390/M82

$$$$

File : molecules-03-M81-s001.mol

 26 29  0  0  0  0  0  0  0  0999 V2000
    1.1250   -0.8519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1932   -1.9163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5341   -1.2307    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.2955    0.2595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7955    0.4905    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.3447    0.8753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1932    1.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8333   -1.9845    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8333   -3.4883    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    3.5303   -4.2420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1364   -6.5148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1326   -1.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4356   -1.9845    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.5417   -0.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9242    0.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4318    0.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0303   -1.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9053    0.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2955    1.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8106    1.5928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8333   -7.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8333   -8.7686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1364   -9.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4394   -8.7686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4394   -7.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1364   -4.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  1  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 12 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 11 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-03-M81-s001

>  <DOI>
10.3390/M81

$$$$

File : molecules-03-M81-s001-mod.mol

 26 29  0  0  0  0  0  0  0  0999 V2000
    0.4340    1.7230   -0.1540 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1881    0.3029   -0.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4323   -0.2909    0.5074 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4759    0.6152    0.0759 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8447    1.9057    0.0253 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4119    2.7098   -1.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1037    2.6562    1.3332 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7092   -1.7156    0.0233 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8194   -1.7224   -1.4415 N   0  0  3  0  0  0  0  0  0  0  0  0
    2.9400   -0.8938   -1.8867 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8670   -3.0762   -3.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9989   -2.2094    0.6265 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5928   -1.7941    0.0263 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3849   -2.7587    1.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4223   -3.3563    2.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0720   -3.0038    1.6759 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7428   -2.9829    1.5140 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1306   -3.7880    2.5586 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1763   -4.3831    3.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496   -4.1786    3.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0212   -2.9398   -4.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9526   -2.9295   -5.5879 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7299   -3.0561   -6.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5758   -3.1934   -5.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6442   -3.2023   -4.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9425   -3.0936   -1.9539 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 12 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 11 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-03-M81-s001-mod

>  <DOI>
10.3390/M81

$$$$

File : molecules-03-M80-s001.mol

 26 29  0  0  0  0  0  0  0  0999 V2000
    3.2375   -2.2561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8182   -2.8330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5424   -2.4599    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4163   -1.6580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6038   -1.5261    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8197   -1.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8182   -0.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2458   -2.8678    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2458   -3.6800    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.5386   -4.0878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9531   -5.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9493   -2.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6523   -2.8678    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2500   -2.3262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9200   -1.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1110   -1.6830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0553   -2.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5303   -1.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1997   -1.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3981   -0.9322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2458   -5.7231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2458   -6.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9531   -6.9431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6561   -6.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6561   -5.7231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9531   -4.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 12 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 11 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-03-M80-s001

>  <DOI>
10.3390/M80

$$$$

File : molecules-03-M80-s001-mod.mol

 26 29  0  0  0  0  0  0  0  0999 V2000
   -0.1267    1.4280   -0.1908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1718   -0.0127   -0.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1611   -0.3007   -1.0631 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0613    0.6753   -0.5007 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2588    1.7317    0.0428 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.6176    3.0531   -0.6399 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5129    1.8484    1.5471 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6475   -1.7202   -0.7644 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8263   -2.0176   -1.5890 N   0  0  3  0  0  0  0  0  0  0  0  0
    3.9540   -1.1620   -1.2195 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2094   -3.7666   -2.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0136   -1.8295    0.6933 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0619   -2.6249    1.8654 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2335   -2.2326    3.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2761   -1.5116    2.5276 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0795   -1.3422    1.2062 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2607   -2.5140    4.4843 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3167   -2.0818    5.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3541   -1.3662    4.6730 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3445   -1.0827    3.3411 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5582   -3.6412   -2.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4935   -3.9483   -3.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0800   -4.3813   -4.4956 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7312   -4.5075   -4.7710 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7959   -4.1991   -3.8009 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1900   -3.4377   -1.4948 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 12 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 11 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-03-M80-s001-mod

>  <DOI>
10.3390/M80

$$$$

File : molecules-03-M79-s001.mol

 26 29  0  0  0  0  0  0  0  0999 V2000
   -4.5000    2.9356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4318    1.8712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0909    2.5568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3295    4.0530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8295    4.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2803    4.6705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4318    5.7311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7917    1.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7917    0.2992    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0947   -0.4545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5114   -2.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5076    2.5568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8106    1.8030    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9167    2.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2992    4.1629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8068    3.9962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4053    2.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2803    3.8674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6705    5.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1856    5.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7917   -3.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7917   -4.9811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5114   -5.7348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8144   -4.9811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8144   -3.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5114   -0.4508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  1  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 12 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 11 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-03-M79-s001

>  <DOI>
10.3390/M79

$$$$

File : molecules-03-M79-s001-mod.mol

 26 29  0  0  0  0  0  0  0  0999 V2000
    0.2130    1.6370   -0.1749 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0539    0.2043   -0.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3329   -0.3081    0.4976 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3189    0.6570    0.0586 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6102    1.9063    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1258    2.7359   -1.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8247    2.6797    1.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6953   -1.7165    0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8194   -1.7224   -1.4415 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9471   -0.8974   -1.8754 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8670   -3.0762   -3.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0056   -2.1332    0.6391 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1510   -3.2502    1.9211 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9027   -3.0715    1.9119 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2385   -2.1546    0.9097 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1486   -1.6981    0.2638 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8991   -3.6596    2.6883 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2197   -3.3385    2.4701 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5596   -2.4297    1.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991   -1.8458    0.7088 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0212   -2.9398   -4.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9526   -2.9295   -5.5879 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7299   -3.0561   -6.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5758   -3.1934   -5.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6442   -3.2023   -4.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9425   -3.0936   -1.9539 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 12 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 11 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-03-M79-s001-mod

>  <DOI>
10.3390/M79

$$$$

File : molecules-03-M78-s001.mol

 26 29  0  0  0  0  0  0  0  0999 V2000
    3.2375   -2.2561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8182   -2.8330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5424   -2.4599    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4163   -1.6580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6038   -1.5261    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8197   -1.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8182   -0.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2458   -2.8678    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2458   -3.6800    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.5386   -4.0878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9531   -5.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9493   -2.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6523   -2.8678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2500   -2.3262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9200   -1.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1110   -1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0553   -2.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5303   -1.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1997   -1.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3981   -0.9322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2458   -5.7231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2458   -6.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9531   -6.9431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6561   -6.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6561   -5.7231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9531   -4.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 12 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 11 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-03-M78-s001

>  <DOI>
10.3390/M78

$$$$

File : molecules-03-M78-s001-mod.mol

 26 29  0  0  0  0  0  0  0  0999 V2000
    1.1294    1.9451   -1.1264 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7215    0.9220   -0.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0534   -0.3617   -0.8431 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9428   -0.0900   -2.2549 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0003    1.3329   -2.4207 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.2817    1.8240   -3.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2071    1.7012   -3.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9412   -1.5829   -0.5955 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2694   -1.6680    0.8338 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.0553   -1.7312    1.6477 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5731   -2.7901    2.5503 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2115   -1.4510   -1.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2713   -0.7042   -1.0396 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2518   -0.7912   -1.9607 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7958   -1.6488   -2.9758 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4506   -2.0656   -2.5621 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5177   -0.2284   -2.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3070   -0.5162   -3.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8510   -1.3638   -4.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6087   -1.9286   -4.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8143   -3.4380    3.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2096   -3.4195    4.8316 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3638   -2.7536    5.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1230   -2.1065    4.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7271   -2.1237    2.9180 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1456   -2.8154    1.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 12 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 11 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-03-M78-s001-mod

>  <DOI>
10.3390/M78

$$$$

File : molecules-03-M77-s001.mol

 26 29  0  0  0  0  0  0  0  0999 V2000
    3.2375   -2.2561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8182   -2.8330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5424   -2.4599    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4163   -1.6530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6038   -1.5261    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8197   -1.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8182   -0.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2458   -2.8678    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2458   -3.6800    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.5386   -4.0878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9531   -5.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9493   -2.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6523   -2.8678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2500   -2.3262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9200   -1.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1110   -1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0553   -2.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5303   -1.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1997   -1.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3981   -0.9322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2458   -5.7231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2458   -6.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9531   -6.9431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6561   -6.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6561   -5.7231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9531   -4.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 12 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 11 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-03-M77-s001

>  <DOI>
10.3390/M77

$$$$

File : molecules-03-M77-s001-mod.mol

 26 29  0  0  0  0  0  0  0  0999 V2000
   -0.4447    1.3862   -0.1837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3266   -0.0567   -0.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0743   -0.2664   -0.7912 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8266    0.8581   -0.2925 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8823    1.8674    0.0883 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.1412    3.1432   -0.7155 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0243    2.1669    1.5819 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6893   -1.5832   -0.3129 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7938   -2.6955   -0.6577 N   0  0  3  0  0  0  0  0  0  0  0  0
    0.6803   -2.8469   -2.1084 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1540   -4.9824   -0.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0240   -1.7867   -0.9824 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.2490   -2.2333 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5048   -2.3194   -2.5448 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2249   -1.8742   -1.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2120   -1.5277   -0.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1975   -2.7208   -3.6803 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5753   -2.6779   -3.6937 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2808   -2.2372   -2.5832 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6181   -1.8371   -1.4560 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1064   -5.8202   -1.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8888   -6.7744   -1.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8362   -6.8912   -0.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7880   -6.0540    0.7594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7936   -5.0988    0.8575 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2427   -3.9462   -0.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 12 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 11 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-03-M77-s001-mod

>  <DOI>
10.3390/M77

$$$$

File : molecules-03-M76-s001.mol

 25 27  0  0  0  0  0  0  0  0999 V2000
   -1.5625   -0.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5625   -1.6667    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8505   -2.0750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1385   -1.6667    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1385   -0.8417    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8505   -0.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2764   -2.0802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5754   -2.0802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5772   -0.4313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8505   -2.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5650   -3.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5708   -4.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8583   -4.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8621   -5.3744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1504   -5.7868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5640   -5.3759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5624   -4.5484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1499   -4.1397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2905   -0.8459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0061   -0.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7161   -0.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4313   -0.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4342    0.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7159    0.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0036    0.3843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  2  7  1  1  0  0  0
 14 15  1  0  0  0  0
  1  2  1  0  0  0  0
 15 16  2  0  0  0  0
  4  8  1  1  0  0  0
 16 17  1  0  0  0  0
  1  6  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
  5  9  1  6  0  0  0
  9 19  1  0  0  0  0
  2  3  1  0  0  0  0
 19 20  1  0  0  0  0
  3 10  1  6  0  0  0
 20 21  2  0  0  0  0
  3  4  1  0  0  0  0
 21 22  1  0  0  0  0
 10 11  1  0  0  0  0
 22 23  2  0  0  0  0
  4  5  1  0  0  0  0
 23 24  1  0  0  0  0
 11 12  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-03-M76-s001

>  <DOI>
10.3390/M76

$$$$

File : molecules-03-M76-s001-mod.mol

 25 27  0  0  0  0  0  0  0  0999 V2000
   -0.0187    1.5267    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7956   -0.5028    1.2136 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2039    0.0979    1.1702 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0981    1.6247    1.1335 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3225    2.0200    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3363   -0.5002    0.0705 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9300   -0.3026    2.3340 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4066    2.1909    1.0363 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8850   -1.9686    1.1729 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3033   -2.5855    1.7774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1738   -4.1088    1.7166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3928   -4.7417    2.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4933   -5.0353    1.5533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6115   -5.6158    2.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6290   -5.9031    3.4742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5282   -5.6103    4.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4084   -5.0337    3.6877 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4420    3.6076    1.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8628    4.0947    1.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3594    4.4744   -0.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6628    4.9211   -0.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4694    4.9886    0.8727 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9725    4.6097    2.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6678    4.1670    2.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  2  7  1  0  0  0  0
 14 15  1  0  0  0  0
  1  2  1  0  0  0  0
 15 16  2  0  0  0  0
  4  8  1  0  0  0  0
 16 17  1  0  0  0  0
  1  6  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
  5  9  1  0  0  0  0
  9 19  1  0  0  0  0
  2  3  1  0  0  0  0
 19 20  1  0  0  0  0
  3 10  1  0  0  0  0
 20 21  2  0  0  0  0
  3  4  1  0  0  0  0
 21 22  1  0  0  0  0
 10 11  1  0  0  0  0
 22 23  2  0  0  0  0
  4  5  1  0  0  0  0
 23 24  1  0  0  0  0
 11 12  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-03-M76-s001-mod

>  <DOI>
10.3390/M76

$$$$

File : molecules-03-M75-s001.mol

 24 27  0  0  0  0  0  0  0  0999 V2000
   -4.4056    1.2459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4068    0.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6919    0.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6937    1.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9784    1.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9781    0.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1876    0.1619    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   -2.1881    1.5065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6955    0.8357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8729    0.9264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5365    1.6868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0290    2.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8580    2.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9336   -0.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1125   -0.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2875   -0.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5375   -0.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3625   -0.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1875   -0.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -1.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4224   -1.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8357   -0.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4188    0.0939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5959    0.0907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  3  6  2  0  0  0  0
  7 14  1  0  0  0  0
  6  7  1  0  0  0  0
 14 15  1  0  0  0  0
  7  9  1  0  0  0  0
 15 16  3  0  0  0  0
  8  5  1  0  0  0  0
 16 17  1  0  0  0  0
  8  9  2  0  0  0  0
 17 18  3  0  0  0  0
  1  2  2  0  0  0  0
 18 19  1  0  0  0  0
  5  4  2  0  0  0  0
 19 20  2  0  0  0  0
  4  1  1  0  0  0  0
 20 21  1  0  0  0  0
  5  6  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
  2  3  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-03-M75-s001

>  <DOI>
10.3390/M75

$$$$

File : molecules-03-M75-s001-mod.mol

 24 27  0  0  0  0  0  0  0  0999 V2000
   -0.0167    1.3837    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1970   -0.6898   -0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1504    2.0939    0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3735    1.4206   -0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3973    0.0122   -0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7200   -0.3739   -0.0335 N   0  0  3  0  0  0  0  0  0  0  0  0
    3.7705    1.8425   -0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5271    0.7285   -0.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0386    0.7423   -0.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5091    2.1391   -0.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7938    3.1960    0.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3137    3.2482   -0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1911   -1.7611   -0.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3370   -2.2187   -1.4360 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4534   -2.5836   -2.5457 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5899   -3.0117   -3.8473 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7063   -3.3767   -4.9571 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482   -3.8218   -6.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2877   -5.1211   -6.5804 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4219   -5.5426   -7.8866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1233   -4.6827   -8.9290 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6882   -3.3948   -8.6699 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5426   -2.9611   -7.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  3  6  2  0  0  0  0
  7 14  1  0  0  0  0
  6  7  1  0  0  0  0
 14 15  1  0  0  0  0
  7  9  1  0  0  0  0
 15 16  3  0  0  0  0
  8  5  1  0  0  0  0
 16 17  1  0  0  0  0
  8  9  2  0  0  0  0
 17 18  3  0  0  0  0
  1  2  2  0  0  0  0
 18 19  1  0  0  0  0
  5  4  2  0  0  0  0
 19 20  2  0  0  0  0
  4  1  1  0  0  0  0
 20 21  1  0  0  0  0
  5  6  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
  2  3  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-03-M75-s001-mod

>  <DOI>
10.3390/M75

$$$$

File : molecules-03-M74-s001.mol

 19 20  0  0  0  0  0  0  0  0999 V2000
    0.3309   -2.3318    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.1559   -2.3318    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.4127   -1.5477    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.7434   -1.0610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0784   -1.5477    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.7167    0.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4287   -0.7292    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    2.1407   -0.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1407    0.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4287    0.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8564    0.9146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8546   -0.7344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6792   -0.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4287    1.7458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7815   -0.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1500   -3.1542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3250   -3.1542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0708   -0.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6458   -0.3083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5  1  1  0  0  0  0
  9 11  1  0  0  0  0
  6 15  2  0  0  0  0
  8 12  1  0  0  0  0
  1  2  1  0  0  0  0
 12 13  1  0  0  0  0
 10 14  2  0  0  0  0
  7  3  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  2 16  1  0  0  0  0
  4  5  1  0  0  0  0
  1 17  1  0  0  0  0
  6 10  1  0  0  0  0
  5 18  1  0  0  0  0
 15  7  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-03-M74-s001

>  <DOI>
10.3390/M74

$$$$

File : molecules-03-M74-s001-mod.mol

 19 20  0  0  0  0  0  0  0  0999 V2000
   -0.1774    0.3698    0.3042 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.0012    1.3484    0.1030 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.2419    0.4312    0.0268 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.8551   -0.7715    0.7267 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4906   -1.0229    0.3258 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.8395   -0.5334   -3.5075 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5663    0.1270   -1.3690 N   0  0  3  0  0  0  0  0  0  0  0  0
    3.8552    0.2242   -1.7877 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1857   -0.0511   -3.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1683   -0.4433   -3.9785 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4779    0.0479   -3.4872 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9270    0.6421   -0.8142 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9648    2.1688   -0.7217 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4358   -0.6987   -5.1442 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5747   -0.2452   -2.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8431    2.0790   -1.1149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8365    0.6283    1.5455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2044   -1.9312    1.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3508   -3.2457    1.2640 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5  1  1  0  0  0  0
  9 11  1  0  0  0  0
  6 15  2  0  0  0  0
  8 12  1  0  0  0  0
  1  2  1  0  0  0  0
 12 13  1  0  0  0  0
 10 14  2  0  0  0  0
  7  3  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  2 16  1  0  0  0  0
  4  5  1  0  0  0  0
  1 17  1  0  0  0  0
  6 10  1  0  0  0  0
  5 18  1  0  0  0  0
 15  7  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-03-M74-s001-mod

>  <DOI>
10.3390/M74

$$$$

File : molecules-03-M73-s001.mol

 14 14  0  0  0  0  0  0  0  0999 V2000
    8.4250   -4.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1375   -4.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1333   -3.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8524   -4.5285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7151   -4.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0026   -4.5205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000   -5.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7099   -5.7545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4224   -5.3462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1355   -5.7610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8481   -6.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5664   -4.1153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2810   -4.5241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5654   -3.2872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  1  1  0  0  0  0
  9 10  1  0  0  0  0
  2  3  1  0  0  0  0
 10 11  1  0  0  0  0
  1  2  1  0  0  0  0
  2  4  2  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
G   10  9
OMe
G   12  4
CO2H
M  STY  2   1 SUP   2 SUP
M  SLB  2   1   1   2   2
M  SAL   1  2  10  11
M  SBL   1  1   7
M  SMT   1 OMe
M  SBV   1   7   -0.7100    0.4100
M  SAL   2  3  12  13  14
M  SBL   2  1  12
M  SMT   2 CO2H
M  SBV   2  12   -0.7100   -0.4100
M  END
>  <MOL_ID>
molecules-03-M73-s001

>  <DOI>
10.3390/M73

$$$$

File : molecules-03-M73-s001-mod.mol

 14 14  0  0  0  0  0  0  0  0999 V2000
   -0.0037    1.4756   -0.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3303    2.0975    0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1826    2.2686   -1.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7863    2.5162    1.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1136    0.0923   -0.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3613   -0.4830   -0.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5011    0.3015   -0.2800 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4007    1.6687   -0.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1551    2.2664   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0553    3.6091    0.1664 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2770    4.3480    0.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1298    2.9475    1.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5675    3.4257    2.5580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8880    2.8865    0.4253 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  1  1  0  0  0  0
  9 10  1  0  0  0  0
  2  3  1  0  0  0  0
 10 11  1  0  0  0  0
  1  2  1  0  0  0  0
  2  4  2  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
G   10  9
OMe
G   12  4
CO2H
M  STY  2   1 SUP   2 SUP
M  SLB  2   1   1   2   2
M  SAL   1  2  10  11
M  SBL   1  1   7
M  SMT   1 OMe
M  SBV   1   7   -0.7100    0.4100
M  SAL   2  3  12  13  14
M  SBL   2  1  12
M  SMT   2 CO2H
M  SBV   2  12   -0.7100   -0.4100
M  END
>  <MOL_ID>
molecules-03-M73-s001-mod

>  <DOI>
10.3390/M73

$$$$

File : molecules-03-M72-s001.mol

 16 16  0  0  0                 1 V2000
   -1.3432    0.3465   -0.4466 C   0  0  0  0  0
   -0.0614    1.0239   -0.1505 C   0  0  0  0  0
   -0.1038    2.4594    0.2885 C   0  0  0  0  0
    1.1572    0.4626   -0.2783 C   0  0  0  0  0
   -2.2839    1.0773   -1.1817 C   0  0  0  0  0
   -3.5206    0.5321   -1.5161 C   0  0  0  0  0
   -3.8177   -0.7658   -1.1035 C   0  0  0  0  0
   -2.8898   -1.4725   -0.3410 C   0  0  0  0  0
   -1.6520   -0.9378    0.0378 C   0  0  0  0  0
    1.4104   -0.8879   -0.8549 C   0  0  0  0  0
    2.3833   -1.7087   -0.3737 O   0  0  0  0  0
    0.7573   -1.2306   -1.8374 O   0  0  0  0  0
    3.0449   -1.1688    0.7419 C   0  0  0  0  0
    3.8400   -2.2711    1.4125 C   0  0  0  0  0
   -0.7730   -1.6448    0.8080 O   0  0  0  0  0
   -1.1539   -2.9792    1.0166 C   0  0  0  0  0
  1  2  1  0  0  0
  1  5  2  0  0  0
  1  9  1  0  0  0
  2  3  1  0  0  0
  2  4  2  0  0  0
  4 10  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  7  8  1  1  0  0
  8  9  2  0  0  0
  9 15  1  1  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  1  0  0
 13 14  1  0  0  0
 15 16  1  0  0  0
M  END
>  <MOL_ID>
molecules-03-M72-s001

>  <DOI>
10.3390/M72

$$$$

File : molecules-03-M72-s001-mod.mol

 16 16  0  0  0                 1 V2000
   -0.0178    1.4648    0.0101 C   0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0
   -0.3375   -0.7553   -1.2595 C   0  0  0  0  0
    0.3248   -0.6815    1.1256 C   0  0  0  0  0
    1.1815    2.1853    0.0025 C   0  0  0  0  0
    1.1547    3.5628    0.0102 C   0  0  0  0  0
   -0.0544    4.2388    0.0259 C   0  0  0  0  0
   -1.2467    3.5406    0.0340 C   0  0  0  0  0
   -1.2410    2.1550    0.0196 C   0  0  0  0  0
    0.6443    0.0252    2.3123 C   0  0  0  0  0
    0.9666   -0.6513    3.4344 O   0  0  0  0  0
    0.6278    1.2416    2.3190 O   0  0  0  0  0
    1.2772    0.1249    4.5933 C   0  0  0  0  0
    1.6150   -0.8091    5.7571 C   0  0  0  0  0
   -2.4112    1.4684    0.0209 O   0  0  0  0  0
   -3.6151    2.2382    0.0308 C   0  0  0  0  0
  1  2  1  0  0  0
  1  5  2  0  0  0
  1  9  1  0  0  0
  2  3  1  0  0  0
  2  4  2  0  0  0
  4 10  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  9 15  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 13 14  1  0  0  0
 15 16  1  0  0  0
M  END
>  <MOL_ID>
molecules-03-M72-s001-mod

>  <DOI>
10.3390/M72

$$$$

File : molecules-03-M71-s001.mol

 16 16  0  0  0  0  0  0  0  0999 V2000
    8.0500   -4.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7625   -3.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7583   -2.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4774   -4.1535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3401   -3.7371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6276   -4.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6250   -4.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3349   -5.3795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0474   -4.9712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1914   -3.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9060   -4.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1904   -2.9122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6201   -3.7359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3350   -4.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7605   -5.3860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4731   -5.7970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  1  1  0  0  0  0
  9 15  1  0  0  0  0
  2  3  1  0  0  0  0
  1  2  1  0  0  0  0
  2  4  2  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
  1  5  2  0  0  0  0
  5  6  1  0  0  0  0
 15 16  1  0  0  0  0
G   10  4
CO2Et
G   15  9
OMe
M  STY  2   1 SUP   2 SUP
M  SLB  2   1   1   2   2
M  SAL   1  5  10  11  12  13  14
M  SBL   1  1   9
M  SMT   1 CO2Et
M  SBV   1   9   -0.7100   -0.4200
M  SAL   2  2  15  16
M  SBL   2  1   5
M  SMT   2 OMe
M  SBV   2   5   -0.7100    0.4100
M  END
>  <MOL_ID>
molecules-03-M71-s001

>  <DOI>
10.3390/M71

$$$$

File : molecules-03-M71-s001-mod.mol

 16 16  0  0  0  0  0  0  0  0999 V2000
    0.0610    1.3239   -0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2404    2.1994   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1265    2.2999   -1.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5307    2.9146    1.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2205    1.8719   -0.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3216    1.0439   -0.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1663   -0.3294   -0.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9070   -0.8847    0.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2128   -0.0690    0.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    3.8929    1.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8894    4.5621    2.1965 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1351    4.1293    0.0299 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9314    5.5339    2.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1675    6.1837    3.4525 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4500   -0.6133    0.1938 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5261   -2.0372    0.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  1  1  0  0  0  0
  9 15  1  0  0  0  0
  2  3  1  0  0  0  0
  1  2  1  0  0  0  0
  2  4  2  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
  1  5  2  0  0  0  0
  5  6  1  0  0  0  0
 15 16  1  0  0  0  0
G   10  4
CO2Et
G   15  9
OMe
M  STY  2   1 SUP   2 SUP
M  SLB  2   1   1   2   2
M  SAL   1  5  10  11  12  13  14
M  SBL   1  1   9
M  SMT   1 CO2Et
M  SBV   1   9   -0.7100   -0.4200
M  SAL   2  2  15  16
M  SBL   2  1   5
M  SMT   2 OMe
M  SBV   2   5   -0.7100    0.4100
M  END
>  <MOL_ID>
molecules-03-M71-s001-mod

>  <DOI>
10.3390/M71

$$$$

File : molecules-03-M70-s001.mol

 23 24  0  0  0                 1 V2000
   -7.5168    1.9488    2.4729 C   0  0  0  0  0
   -7.9752    0.6459    2.2763 C   0  0  0  0  0
   -7.0603   -0.3926    2.0996 C   0  0  0  0  0
   -5.6908   -0.1266    2.1190 C   0  0  0  0  0
   -5.2252    1.1755    2.3148 C   0  0  0  0  0
   -6.1464    2.2100    2.4909 C   0  0  0  0  0
   -3.7558    1.4716    2.3276 C   0  0  0  0  0
   -3.1608    1.2358    0.9451 C   0  0  0  0  0
   -1.8095    1.8758    0.8587 C   0  0  0  0  0
   -1.0091    1.7512   -0.2060 C   0  0  0  0  0
    2.0005   -2.6862    2.0158 C   0  0  0  0  0
   -1.4046    0.9397   -1.4023 C   0  0  0  0  0
    1.0031    2.7834   -0.2057 Hg  0  0  0  0  0
    1.6057   -3.6255    1.0629 C   0  0  0  0  0
    2.2948   -3.7193   -0.1466 C   0  0  0  0  0
    3.3741   -2.8730   -0.4029 C   0  0  0  0  0
    3.7752   -1.9315    0.5473 C   0  0  0  0  0
    3.0804   -1.8423    1.7551 C   0  0  0  0  0
    4.9118   -0.9930    0.2702 C   0  0  0  0  0
    4.5580   -0.0350   -0.8619 C   0  0  0  0  0
    3.5464    0.9584   -0.3775 C   0  0  0  0  0
    2.5214    1.3829   -1.1251 C   0  0  0  0  0
    2.3087    0.9002   -2.5276 C   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  7  8  1  6  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
 10 12  1  6  0  0
 10 13  1  0  0  0
 11 14  2  0  0  0
 11 18  1  0  0  0
 13 22  1  0  0  0
 14 15  1  6  0  0
 15 16  2  0  0  0
 16 17  1  1  0  0
 17 18  2  0  0  0
 17 19  1  0  0  0
 19 20  1  6  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 22 23  1  6  0  0
M  END
>  <MOL_ID>
molecules-03-M70-s001

>  <DOI>
10.3390/M70

$$$$

File : molecules-03-M70-s001-mod.mol

 23 24  0  0  0                 1 V2000
   -0.2694    1.7980   -0.9765 C   0  0  0  0  0
   -0.4068    0.4441   -1.2189 C   0  0  0  0  0
    0.6982   -0.3844   -1.1599 C   0  0  0  0  0
    1.9408    0.1413   -0.8589 C   0  0  0  0  0
    2.0784    1.4954   -0.6173 C   0  0  0  0  0
    0.9731    2.3236   -0.6750 C   0  0  0  0  0
    3.4329    2.0683   -0.2887 C   0  0  0  0  0
    4.1365    2.4876   -1.5810 C   0  0  0  0  0
    5.4911    3.0606   -1.2524 C   0  0  0  0  0
    6.5737    2.4959   -1.7268 C   0  0  0  0  0
   17.2448    4.2808   -0.9884 C   0  0  0  0  0
    6.4761    1.1961   -2.4831 C   0  0  0  0  0
    8.4454    3.4019   -1.4333 Hg  0  0  0  0  0
   17.4781    4.8177    0.2638 C   0  0  0  0  0
   16.4684    4.8341    1.2079 C   0  0  0  0  0
   15.2255    4.3135    0.8997 C   0  0  0  0  0
   14.9922    3.7765   -0.3526 C   0  0  0  0  0
   16.0019    3.7601   -1.2966 C   0  0  0  0  0
   13.6373    3.2089   -0.6886 C   0  0  0  0  0
   12.7546    4.3108   -1.2782 C   0  0  0  0  0
   11.3997    3.7432   -1.6142 C   0  0  0  0  0
   10.3170    4.3079   -1.1398 C   0  0  0  0  0
   10.4146    5.6077   -0.3835 C   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
 10 12  1  0  0  0
 10 13  1  0  0  0
 11 14  2  0  0  0
 11 18  1  0  0  0
 13 22  1  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 17 19  1  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 22 23  1  0  0  0
M  END
>  <MOL_ID>
molecules-03-M70-s001-mod

>  <DOI>
10.3390/M70

$$$$

File : molecules-03-M69-s001.mol

 19 19  0  0  0                 1 V2000
   -3.6008   -1.2182    1.7861 C   0  0  0  0  0
   -3.6008   -2.6382    1.7861 C   0  0  0  0  0
   -2.3711   -3.3482    1.7861 C   0  0  0  0  0
   -1.1414   -2.6382    1.7861 C   0  0  0  0  0
   -1.1414   -1.2182    1.7861 C   0  0  0  0  0
   -2.3711   -0.5082    1.7861 C   0  0  0  0  0
    0.1550   -0.4697    1.7731 C   0  0  0  0  0
    0.9417   -0.8371    0.5219 C   0  0  0  0  0
    2.2380   -0.0886    0.5089 C   0  0  0  0  0
    2.5583    0.7566   -0.4762 C   0  0  0  0  0
   -0.8858    1.7462   -0.3623 O   0  0  0  0  0
    3.9584    0.8322   -1.0006 C   0  0  0  0  0
    0.9675    2.1039   -1.3492 Hg  0  0  0  0  0
   -1.8431    2.5569   -0.8876 C   0  0  0  0  0
   -3.1710    2.3175   -0.1980 C   0  0  0  0  0
   -1.6653    3.3482   -1.7861 O   0  0  0  0  0
   -3.4958    1.2608   -0.3353 H   0  0  0  0  0
   -3.0887    2.5354    0.8914 H   0  0  0  0  0
   -3.9584    2.9797   -0.6247 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  7  8  1  6  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
 10 12  1  0  0  0
 10 13  1  0  0  0
 11 13  1  6  0  0
 11 14  1  0  0  0
 14 15  1  1  0  0
 14 16  2  0  0  0
 15 17  1  0  0  0
 15 18  1  1  0  0
 15 19  1  0  0  0
M  END
>  <MOL_ID>
molecules-03-M69-s001

>  <DOI>
10.3390/M69

$$$$

File : molecules-03-M69-s001-mod.mol

 19 19  0  0  0                 1 V2000
   -0.0167    1.3781    0.0096 C   0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0
    1.2084   -0.6789   -0.0132 C   0  0  0  0  0
    2.3960    0.0285   -0.0212 C   0  0  0  0  0
    2.3773    1.4107   -0.0145 C   0  0  0  0  0
    1.1710    2.0855    0.0021 C   0  0  0  0  0
    3.6720    2.1819   -0.0228 C   0  0  0  0  0
    4.0969    2.4497   -1.4680 C   0  0  0  0  0
    5.3916    3.2209   -1.4763 C   0  0  0  0  0
    6.4239    2.7607   -2.1387 C   0  0  0  0  0
    6.1357   -0.7344   -4.1644 O   0  0  0  0  0
    7.7186    3.5319   -2.1470 C   0  0  0  0  0
    6.2745    0.9484   -3.1891 Hg  0  0  0  0  0
    7.2297   -1.1495   -4.8221 C   0  0  0  0  0
    7.1977   -2.4410   -5.5981 C   0  0  0  0  0
    8.2402   -0.4877   -4.7920 O   0  0  0  0  0
    6.2102   -2.8938   -5.5093 H   0  0  0  0  0
    7.4119   -2.2396   -6.6477 H   0  0  0  0  0
    7.9477   -3.1236   -5.1987 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
 10 12  1  0  0  0
 10 13  1  0  0  0
 11 13  1  0  0  0
 11 14  1  0  0  0
 14 15  1  0  0  0
 14 16  2  0  0  0
 15 17  1  0  0  0
 15 18  1  0  0  0
 15 19  1  0  0  0
M  END
>  <MOL_ID>
molecules-03-M69-s001-mod

>  <DOI>
10.3390/M69

$$$$

File : molecules-03-M68-s001.mol

 13 13  0  0  0                 1 V2000
   -3.7796   -0.5961    1.5676 C   0  0  0  0  0
   -3.7796   -2.0161    1.5676 C   0  0  0  0  0
   -2.5500   -2.7260    1.5676 C   0  0  0  0  0
   -1.3200   -2.0160    1.5676 C   0  0  0  0  0
   -1.3202   -0.5961    1.5676 C   0  0  0  0  0
   -2.5500    0.1139    1.5676 C   0  0  0  0  0
   -0.0238    0.1524    1.5547 C   0  0  0  0  0
    0.7629   -0.2150    0.3035 C   0  0  0  0  0
    2.0592    0.5335    0.2905 C   0  0  0  0  0
    2.3795    1.3788   -0.6946 C   0  0  0  0  0
   -1.4996    2.2843   -0.3490 Br  0  0  0  0  0
    3.7796    1.4543   -1.2190 C   0  0  0  0  0
    0.7888    2.7260   -1.5676 Hg  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  7  8  1  6  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
 10 12  1  0  0  0
 10 13  1  0  0  0
 11 13  1  6  0  0
M  END
>  <MOL_ID>
molecules-03-M68-s001

>  <DOI>
10.3390/M68

$$$$

File : molecules-03-M68-s001-mod.mol

 13 13  0  0  0                 1 V2000
   -0.0167    1.3781    0.0096 C   0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0
    1.2084   -0.6789   -0.0132 C   0  0  0  0  0
    2.3960    0.0285   -0.0212 C   0  0  0  0  0
    2.3773    1.4107   -0.0145 C   0  0  0  0  0
    1.1710    2.0855    0.0021 C   0  0  0  0  0
    3.6720    2.1819   -0.0228 C   0  0  0  0  0
    4.0969    2.4497   -1.4680 C   0  0  0  0  0
    5.3916    3.2209   -1.4763 C   0  0  0  0  0
    6.4239    2.7607   -2.1387 C   0  0  0  0  0
    6.1002   -1.1659   -4.4145 Br  0  0  0  0  0
    7.7186    3.5319   -2.1470 C   0  0  0  0  0
    6.2745    0.9484   -3.1891 Hg  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
 10 12  1  0  0  0
 10 13  1  0  0  0
 11 13  1  0  0  0
M  END
>  <MOL_ID>
molecules-03-M68-s001-mod

>  <DOI>
10.3390/M68

$$$$

File : molecules-03-M67-s001.mol

 51 51  0  0  0                 1 V2000
   -3.1533   -2.5949    5.1920 C   0  0  0  0  0
   -3.1533   -4.0149    5.1920 C   0  0  0  0  0
   -1.9235   -4.7249    5.1920 C   0  0  0  0  0
   -0.6938   -4.0149    5.1920 C   0  0  0  0  0
   -0.6938   -2.5949    5.1920 C   0  0  0  0  0
   -1.9235   -1.8849    5.1920 C   0  0  0  0  0
    0.6025   -1.8464    5.1790 C   0  0  0  0  0
    1.3892   -2.2138    3.9278 C   0  0  0  0  0
    2.6856   -1.4653    3.9148 C   0  0  0  0  0
    3.0058   -0.6200    2.9297 C   0  0  0  0  0
    1.6103   -0.3097    1.2839 Sn  0  0  0  0  0
    4.3147    0.1064    2.9342 C   0  0  0  0  0
   -0.1393   -1.5154    1.5922 C   0  0  0  0  0
   -1.1363   -1.3090    0.4394 C   0  0  0  0  0
   -2.4070   -2.1549    0.6189 C   0  0  0  0  0
   -3.3986   -1.9459   -0.5333 C   0  0  0  0  0
    0.9664    1.7384    1.2682 C   0  0  0  0  0
   -0.0200    1.9762    0.1123 C   0  0  0  0  0
   -0.5082    3.4327    0.0626 C   0  0  0  0  0
   -1.4919    3.6653   -1.0920 C   0  0  0  0  0
    2.5102   -0.9670   -0.5512 C   0  0  0  0  0
    1.5388   -0.7553   -1.7247 C   0  0  0  0  0
    2.1429   -1.2131   -3.0618 C   0  0  0  0  0
    1.1705   -1.0000   -4.2295 C   0  0  0  0  0
    0.1098   -2.6000    1.6759 H   0  0  0  0  0
   -0.6414   -1.2833    2.5613 H   0  0  0  0  0
   -0.6467   -1.5792   -0.5263 H   0  0  0  0  0
   -1.4164   -0.2304    0.3807 H   0  0  0  0  0
   -2.9021   -1.8866    1.5828 H   0  0  0  0  0
   -2.1325   -3.2354    0.6758 H   0  0  0  0  0
   -2.9459   -2.2324   -1.5104 H   0  0  0  0  0
   -3.7172   -0.8800   -0.6013 H   0  0  0  0  0
   -4.3147   -2.5647   -0.3900 H   0  0  0  0  0
    0.4854    2.0328    2.2312 H   0  0  0  0  0
    1.8244    2.4456    1.1736 H   0  0  0  0  0
   -0.8974    1.2967    0.2287 H   0  0  0  0  0
    0.4743    1.7197   -0.8548 H   0  0  0  0  0
    0.3659    4.1167   -0.0563 H   0  0  0  0  0
   -1.0058    3.6938    1.0271 H   0  0  0  0  0
   -2.3929    3.0176   -0.9892 H   0  0  0  0  0
   -1.0179    3.4413   -2.0753 H   0  0  0  0  0
   -1.8372    4.7249   -1.1160 H   0  0  0  0  0
    3.4519   -0.4000   -0.7437 H   0  0  0  0  0
    2.7795   -2.0478   -0.4843 H   0  0  0  0  0
    1.2698    0.3256   -1.7923 H   0  0  0  0  0
    0.5968   -1.3218   -1.5323 H   0  0  0  0  0
    2.4116   -2.2948   -3.0002 H   0  0  0  0  0
    3.0846   -0.6475   -3.2602 H   0  0  0  0  0
    0.9028    0.0761   -4.3387 H   0  0  0  0  0
    0.2280   -1.5751   -4.0779 H   0  0  0  0  0
    1.6213   -1.3364   -5.1920 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  7  8  1  6  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
 10 11  1  6  0  0
 10 12  1  0  0  0
 11 13  1  0  0  0
 11 17  1  0  0  0
 11 21  1  6  0  0
 13 14  1  6  0  0
 13 25  1  0  0  0
 13 26  1  1  0  0
 14 15  1  0  0  0
 14 27  1  6  0  0
 14 28  1  0  0  0
 15 16  1  6  0  0
 15 29  1  1  0  0
 15 30  1  0  0  0
 16 31  1  6  0  0
 16 32  1  0  0  0
 16 33  1  0  0  0
 17 18  1  6  0  0
 17 34  1  1  0  0
 17 35  1  0  0  0
 18 19  1  0  0  0
 18 36  1  0  0  0
 18 37  1  6  0  0
 19 20  1  6  0  0
 19 38  1  0  0  0
 19 39  1  1  0  0
 20 40  1  0  0  0
 20 41  1  6  0  0
 20 42  1  0  0  0
 21 22  1  6  0  0
 21 43  1  0  0  0
 21 44  1  0  0  0
 22 23  1  6  0  0
 22 45  1  0  0  0
 22 46  1  0  0  0
 23 24  1  6  0  0
 23 47  1  0  0  0
 23 48  1  0  0  0
 24 49  1  0  0  0
 24 50  1  0  0  0
 24 51  1  6  0  0
M  END
>  <MOL_ID>
molecules-03-M67-s001

>  <DOI>
10.3390/M67

$$$$

File : molecules-03-M67-s001-mod.mol

 51 51  0  0  0                 1 V2000
   -0.0167    1.3781    0.0096 C   0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0
    1.2084   -0.6789   -0.0132 C   0  0  0  0  0
    2.3960    0.0285   -0.0212 C   0  0  0  0  0
    2.3773    1.4107   -0.0145 C   0  0  0  0  0
    1.1710    2.0855    0.0021 C   0  0  0  0  0
    3.6720    2.1819   -0.0228 C   0  0  0  0  0
    4.0969    2.4497   -1.4680 C   0  0  0  0  0
    5.3916    3.2209   -1.4763 C   0  0  0  0  0
    6.4239    2.7607   -2.1387 C   0  0  0  0  0
    6.2709    0.9053   -3.2141 Sn  0  0  0  0  0
    7.7186    3.5319   -2.1470 C   0  0  0  0  0
    4.7277    1.0647   -4.7025 C   0  0  0  0  0
    5.0738    2.1921   -5.6773 C   0  0  0  0  0
    3.9756    2.3056   -6.7365 C   0  0  0  0  0
    4.3217    3.4329   -7.7113 C   0  0  0  0  0
    8.1476    0.4746   -4.1707 C   0  0  0  0  0
    8.0387   -0.8458   -4.9360 C   0  0  0  0  0
    9.3742   -1.1523   -5.6168 C   0  0  0  0  0
    9.2653   -2.4727   -6.3820 C   0  0  0  0  0
    5.7845   -0.6789   -1.8443 C   0  0  0  0  0
    6.8827   -0.7924   -0.7851 C   0  0  0  0  0
    6.5366   -1.9198    0.1897 C   0  0  0  0  0
    7.6348   -2.0332    1.2489 C   0  0  0  0  0
    4.6501    0.1241   -5.2477 H   0  0  0  0  0
    3.7763    1.2831   -4.2175 H   0  0  0  0  0
    5.1513    3.1328   -5.1321 H   0  0  0  0  0
    6.0252    1.9738   -6.1623 H   0  0  0  0  0
    3.8980    1.3649   -7.2817 H   0  0  0  0  0
    3.0242    2.5239   -6.2515 H   0  0  0  0  0
    3.5393    3.5138   -8.4659 H   0  0  0  0  0
    4.3992    4.3736   -7.1661 H   0  0  0  0  0
    5.2731    3.2146   -8.1963 H   0  0  0  0  0
    8.3941    1.2778   -4.8652 H   0  0  0  0  0
    8.9299    0.3938   -3.4161 H   0  0  0  0  0
    7.7921   -1.6489   -4.2416 H   0  0  0  0  0
    7.2563   -0.7650   -5.6906 H   0  0  0  0  0
    9.6208   -0.3491   -6.3112 H   0  0  0  0  0
   10.1566   -1.2331   -4.8622 H   0  0  0  0  0
    9.0188   -3.2758   -5.6876 H   0  0  0  0  0
    8.4830   -2.3918   -7.1367 H   0  0  0  0  0
   10.2168   -2.6910   -6.8670 H   0  0  0  0  0
    4.8331   -0.4606   -1.3593 H   0  0  0  0  0
    5.7070   -1.6196   -2.3895 H   0  0  0  0  0
    7.8342   -1.0107   -1.2701 H   0  0  0  0  0
    6.9603    0.1483   -0.2399 H   0  0  0  0  0
    5.5852   -1.7014    0.6747 H   0  0  0  0  0
    6.4591   -2.8604   -0.3555 H   0  0  0  0  0
    7.3883   -2.8364    1.9433 H   0  0  0  0  0
    8.5863   -2.2516    0.7639 H   0  0  0  0  0
    7.7124   -1.0926    1.7941 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 12  1  0  0  0
 11 13  1  0  0  0
 11 17  1  0  0  0
 11 21  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 13 26  1  0  0  0
 14 15  1  0  0  0
 14 27  1  0  0  0
 14 28  1  0  0  0
 15 16  1  0  0  0
 15 29  1  0  0  0
 15 30  1  0  0  0
 16 31  1  0  0  0
 16 32  1  0  0  0
 16 33  1  0  0  0
 17 18  1  0  0  0
 17 34  1  0  0  0
 17 35  1  0  0  0
 18 19  1  0  0  0
 18 36  1  0  0  0
 18 37  1  0  0  0
 19 20  1  0  0  0
 19 38  1  0  0  0
 19 39  1  0  0  0
 20 40  1  0  0  0
 20 41  1  0  0  0
 20 42  1  0  0  0
 21 22  1  0  0  0
 21 43  1  0  0  0
 21 44  1  0  0  0
 22 23  1  0  0  0
 22 45  1  0  0  0
 22 46  1  0  0  0
 23 24  1  0  0  0
 23 47  1  0  0  0
 23 48  1  0  0  0
 24 49  1  0  0  0
 24 50  1  0  0  0
 24 51  1  0  0  0
M  END
>  <MOL_ID>
molecules-03-M67-s001-mod

>  <DOI>
10.3390/M67

$$$$

File : molecules-03-M66-s001.mol

 12 12  0  0  0  0  0  0  0  0999 V2000
    6.8250   -4.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8250   -5.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5412   -5.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2532   -5.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2532   -4.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5412   -3.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9625   -3.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6750   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3875   -3.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1024   -4.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1031   -5.0785    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   11.8164   -3.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  1  2  2  0  0  0  0
  7  8  1  0  0  0  0
  2  3  1  0  0  0  0
  8  9  1  0  0  0  0
  3  4  2  0  0  0  0
  9 10  2  0  0  0  0
  4  5  1  0  0  0  0
 10 11  1  0  0  0  0
  5  6  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-03-M66-s001

>  <DOI>
10.3390/M66

$$$$

File : molecules-03-M66-s001-mod.mol

 12 12  0  0  0  0  0  0  0  0999 V2000
   -0.0167    1.3782    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1709    2.0855    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3773    1.4107   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3960    0.0285   -0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2084   -0.6789   -0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2289   -2.1857   -0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2506   -2.7033    1.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2711   -4.2102    1.4115 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2168   -4.8565    2.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5549   -3.8979    2.9804 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.2372   -6.3634    2.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  1  2  2  0  0  0  0
  7  8  1  0  0  0  0
  2  3  1  0  0  0  0
  8  9  1  0  0  0  0
  3  4  2  0  0  0  0
  9 10  2  0  0  0  0
  4  5  1  0  0  0  0
 10 11  1  0  0  0  0
  5  6  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-03-M66-s001-mod

>  <DOI>
10.3390/M66

$$$$

File : molecules-03-M65-s001.mol

 16 16  0  0  0  0  0  0  0  0999 V2000
    6.9042   -4.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9042   -5.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6204   -5.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3324   -5.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3324   -4.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6204   -3.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0417   -3.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7542   -4.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4667   -3.9292    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.1815   -4.3410    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.4625   -3.1667    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   11.1750   -5.1625    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   11.8860   -4.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8956   -3.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6102   -4.3366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8946   -3.0997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0  0  0  0
  2  3  1  0  0  0  0
  8  9  1  0  0  0  0
  3  4  2  0  0  0  0
  9 10  1  0  0  0  0
 10 14  1  0  0  0  0
  4  5  1  0  0  0  0
  9 11  1  0  0  0  0
  5  6  2  0  0  0  0
 10 12  1  0  0  0  0
  6  1  1  0  0  0  0
 10 13  1  0  0  0  0
  5  7  1  0  0  0  0
  1  2  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
G   14 10
CO2H
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  14  15  16
M  SBL   1  1   6
M  SMT   1 CO2H
M  SBV   1   6   -0.7200   -0.4100
M  END
>  <MOL_ID>
molecules-03-M65-s001

>  <DOI>
10.3390/M65

$$$$

File : molecules-03-M65-s001-mod.mol

 16 16  0  0  0  0  0  0  0  0999 V2000
   -0.0167    1.3782    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1709    2.0855    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3773    1.4107   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3960    0.0285   -0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2084   -0.6789   -0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2289   -2.1857   -0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2506   -2.7033    1.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2714   -4.2332    1.4114 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.4188   -4.7491    2.8442 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.4074   -4.9071    0.6416 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.0976   -4.0751    3.6139 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.2389   -4.2596    3.6864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4392   -6.2559    2.8360 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5616   -6.9318    3.9892 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3455   -6.8557    1.7913 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0  0  0  0
  2  3  1  0  0  0  0
  8  9  1  0  0  0  0
  3  4  2  0  0  0  0
  9 10  1  0  0  0  0
 10 14  1  0  0  0  0
  4  5  1  0  0  0  0
  9 11  1  0  0  0  0
  5  6  2  0  0  0  0
 10 12  1  0  0  0  0
  6  1  1  0  0  0  0
 10 13  1  0  0  0  0
  5  7  1  0  0  0  0
  1  2  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
G   14 10
CO2H
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  14  15  16
M  SBL   1  1   6
M  SMT   1 CO2H
M  SBV   1   6   -0.7200   -0.4100
M  END
>  <MOL_ID>
molecules-03-M65-s001-mod

>  <DOI>
10.3390/M65

$$$$

File : molecules-03-M64-s001.mol

 14 14  0  0  0  0  0  0  0  0999 V2000
    6.9042   -4.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9042   -5.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6204   -5.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3324   -5.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3324   -4.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6204   -3.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0417   -3.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7542   -4.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4667   -3.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1815   -4.3410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1823   -5.1660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8956   -3.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6102   -4.3366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8946   -3.0997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  7  1  0  0  0  0
  1  2  2  0  0  0  0
  7  8  1  0  0  0  0
  2  3  1  0  0  0  0
  8  9  1  0  0  0  0
  3  4  2  0  0  0  0
  9 10  2  0  0  0  0
 10 12  1  0  0  0  0
  4  5  1  0  0  0  0
 10 11  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
G   12 10
CO2H
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  12  13  14
M  SBL   1  1   8
M  SMT   1 CO2H
M  SBV   1   8   -0.7200   -0.4100
M  END
>  <MOL_ID>
molecules-03-M64-s001

>  <DOI>
10.3390/M64

$$$$

File : molecules-03-M64-s001-mod.mol

 14 14  0  0  0  0  0  0  0  0999 V2000
    0.2473    2.7031    1.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0306    1.3478    1.7323 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0654    0.4532    1.5329 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3169    0.9139    1.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5334    2.2692    1.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4989    3.1639    1.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8978    2.7715    0.6078 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9965    2.8301   -0.9179 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3609    3.3324   -1.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4741    4.3756   -2.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2451    4.9681   -2.7726 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7975    4.9498   -2.4125 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9122    6.0065   -3.2416 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7887    4.4720   -1.8965 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  7  1  0  0  0  0
  1  2  2  0  0  0  0
  7  8  1  0  0  0  0
  2  3  1  0  0  0  0
  8  9  1  0  0  0  0
  3  4  2  0  0  0  0
  9 10  2  0  0  0  0
 10 12  1  0  0  0  0
  4  5  1  0  0  0  0
 10 11  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
G   12 10
CO2H
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  12  13  14
M  SBL   1  1   8
M  SMT   1 CO2H
M  SBV   1   8   -0.7200   -0.4100
M  END
>  <MOL_ID>
molecules-03-M64-s001-mod

>  <DOI>
10.3390/M64

$$$$

File : molecules-03-M63-s001.mol

 16 16  0  0  0                 1 V2000
   -3.7287   -0.7161    3.1074 C   0  0  0  0  0
   -3.7287   -2.1361    3.1074 C   0  0  0  0  0
   -2.4990   -2.8460    3.1074 C   0  0  0  0  0
   -1.2692   -2.1360    3.1074 C   0  0  0  0  0
   -1.2692   -0.7161    3.1074 C   0  0  0  0  0
   -2.4990   -0.0061    3.1074 C   0  0  0  0  0
    0.0272    0.0324    3.0945 C   0  0  0  0  0
    0.8139   -0.3351    1.8432 C   0  0  0  0  0
    2.1102    0.4134    1.8303 C   0  0  0  0  0
    2.4305    1.2587    0.8451 C   0  0  0  0  0
    3.7287    2.0041    0.8382 C   0  0  0  0  0
    1.4273    1.4568   -0.2754 C   0  0  0  0  0
    1.6806    2.2870   -1.2937 O   0  0  0  0  0
    0.3737    0.8665   -0.2517 O   0  0  0  0  0
    2.8351    1.8719   -1.9721 C   0  0  0  0  0
    3.0680    2.8460   -3.1074 C   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  7  8  1  6  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 12  1  6  0  0
 12 13  1  6  0  0
 12 14  2  0  0  0
 13 15  1  6  0  0
 15 16  1  6  0  0
M  END
>  <MOL_ID>
molecules-03-M63-s001

>  <DOI>
10.3390/M63

$$$$

File : molecules-03-M63-s001-mod.mol

 16 16  0  0  0                 1 V2000
   -0.2873    1.8497   -0.7146 C   0  0  0  0  0
   -0.3552    0.4709   -0.6435 C   0  0  0  0  0
    0.7985   -0.2697   -0.4667 C   0  0  0  0  0
    2.0202    0.3685   -0.3615 C   0  0  0  0  0
    2.0882    1.7472   -0.4335 C   0  0  0  0  0
    0.9343    2.4880   -0.6089 C   0  0  0  0  0
    3.4200    2.4430   -0.3183 C   0  0  0  0  0
    4.0378    2.5955   -1.7097 C   0  0  0  0  0
    5.3696    3.2913   -1.5945 C   0  0  0  0  0
    6.4687    2.7066   -2.0649 C   0  0  0  0  0
    7.8157    3.3447   -1.8426 C   0  0  0  0  0
    6.3688    1.4388   -2.8012 C   0  0  0  0  0
    5.9715    1.4369   -4.0893 O   0  0  0  0  0
    6.6444    0.3919   -2.2487 O   0  0  0  0  0
    5.8958    0.1481   -4.7539 C   0  0  0  0  0
    5.4304    0.3456   -6.1979 C   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 12  1  0  0  0
 12 13  1  0  0  0
 12 14  2  0  0  0
 13 15  1  0  0  0
 15 16  1  0  0  0
M  END
>  <MOL_ID>
molecules-03-M63-s001-mod

>  <DOI>
10.3390/M63

$$$$

File : molecules-03-M62-s001.mol

 16 16  0  0  0  0  0  0  0  0999 V2000
    6.6833   -4.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6833   -5.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3995   -5.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1115   -5.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1115   -4.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3995   -4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8208   -4.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5333   -4.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2458   -4.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9607   -4.6202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9615   -5.4452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6748   -4.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3893   -4.6157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6737   -3.3789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1034   -4.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8183   -4.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0  0  0  0
  2  3  1  0  0  0  0
  8  9  1  0  0  0  0
  3  4  2  0  0  0  0
  9 10  2  0  0  0  0
 10 12  1  0  0  0  0
  4  5  1  0  0  0  0
 10 11  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  1  2  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
G   12 10
CO2Et
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  5  12  13  14  15  16
M  SBL   1  1   6
M  SMT   1 CO2Et
M  SBV   1   6   -0.7200   -0.4100
M  END
>  <MOL_ID>
molecules-03-M62-s001

>  <DOI>
10.3390/M62

$$$$

File : molecules-03-M62-s001-mod.mol

 16 16  0  0  0  0  0  0  0  0999 V2000
   -0.5414    0.4489    4.7294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1597    1.3260    3.8581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5478    0.8952    2.6032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3173   -0.4127    2.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6981   -1.2896    3.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3113   -0.8591    4.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4472   -2.7155    2.6724 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9239   -2.8163    2.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1748   -4.2423    1.5828 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2840   -4.8650    1.9739 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3526   -4.1053    2.7168 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4668   -6.2934    1.6813 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5903   -6.9242    2.0774 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6050   -6.9061    1.0821 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7030   -8.3353    1.7541 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0349   -8.8742    2.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0  0  0  0
  2  3  1  0  0  0  0
  8  9  1  0  0  0  0
  3  4  2  0  0  0  0
  9 10  2  0  0  0  0
 10 12  1  0  0  0  0
  4  5  1  0  0  0  0
 10 11  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  1  2  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
G   12 10
CO2Et
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  5  12  13  14  15  16
M  SBL   1  1   6
M  SMT   1 CO2Et
M  SBV   1   6   -0.7200   -0.4100
M  END
>  <MOL_ID>
molecules-03-M62-s001-mod

>  <DOI>
10.3390/M62

$$$$

File : molecules-03-M61-s001.mol

 15 15  0  0  0  0  0  0  0  0999 V2000
    6.9917   -4.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9917   -4.9708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7079   -5.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4199   -4.9708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4199   -4.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7079   -3.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1292   -3.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8417   -4.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5542   -3.7417    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.0458   -3.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2690   -4.1535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1360   -3.0427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9831   -3.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6977   -4.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9821   -2.9122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  7  8  1  0  0  0  0
  2  3  1  0  0  0  0
  8  9  1  0  0  0  0
  3  4  2  0  0  0  0
  9 10  1  0  0  0  0
  4  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 13  1  0  0  0  0
  5  6  2  0  0  0  0
  9 12  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
G   13 11
CO2H
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  13  14  15
M  SBL   1  1   9
M  SMT   1 CO2H
M  SBV   1   9   -0.7100   -0.4200
M  END
>  <MOL_ID>
molecules-03-M61-s001

>  <DOI>
10.3390/M61

$$$$

File : molecules-03-M61-s001-mod.mol

 15 15  0  0  0  0  0  0  0  0999 V2000
   -0.0346    1.6115   -0.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1079    0.2345   -0.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0505   -0.5150   -0.3316 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2822    0.1125   -0.3193 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3555    1.4895   -0.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1971    2.2390   -0.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6982    2.1736   -0.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1152    2.5077   -1.6429 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4784    3.2021   -1.6289 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5178    2.2727   -0.9989 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8953    3.5362   -3.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3915    4.4068   -0.8651 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8687    4.4470   -3.6850 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9653    4.7802   -4.9817 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9586    4.8773   -3.0168 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  7  8  1  0  0  0  0
  2  3  1  0  0  0  0
  8  9  1  0  0  0  0
  3  4  2  0  0  0  0
  9 10  1  0  0  0  0
  4  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 13  1  0  0  0  0
  5  6  2  0  0  0  0
  9 12  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
G   13 11
CO2H
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  13  14  15
M  SBL   1  1   9
M  SMT   1 CO2H
M  SBV   1   9   -0.7100   -0.4200
M  END
>  <MOL_ID>
molecules-03-M61-s001-mod

>  <DOI>
10.3390/M61

$$$$

File : molecules-03-M60-s001.mol

 23 23  0  0  0                 1 V2000
   -5.3110   -1.5944    2.4213 C   0  0  0  0  0
   -5.3110   -3.0144    2.4213 C   0  0  0  0  0
   -4.0812   -3.7244    2.4213 C   0  0  0  0  0
   -2.8515   -3.0144    2.4213 C   0  0  0  0  0
   -2.8515   -1.5944    2.4281 C   0  0  0  0  0
   -4.0812   -0.8844    2.4213 C   0  0  0  0  0
   -1.5551   -0.8459    2.4294 C   0  0  0  0  0
   -0.7581   -1.2074    1.1830 C   0  0  0  0  0
    0.5531   -0.4504    1.1844 C   0  0  0  0  0
    1.3491   -0.8221    2.4174 C   0  0  0  0  0
    1.3449   -0.8102   -0.0549 C   0  0  0  0  0
    0.2510    0.9158    1.2736 O   0  0  0  0  0
    2.6551   -0.0617   -0.0656 C   0  0  0  0  0
    3.3531   -0.3812   -1.1615 O   0  0  0  0  0
    3.0290    0.7033    0.7912 O   0  0  0  0  0
    4.5704    0.3143   -1.1715 C   0  0  0  0  0
    5.3110   -0.0874   -2.4294 C   0  0  0  0  0
    1.3994    1.6444    1.2786 C   0  0  0  0  0
    1.0830    3.1233    1.3748 C   0  0  0  0  0
    2.5151    1.1813    1.2041 O   0  0  0  0  0
    0.4688    3.4472    0.5038 H   0  0  0  0  0
    0.5270    3.3419    2.3150 H   0  0  0  0  0
    2.0207    3.7243    1.3796 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  7  8  1  6  0  0
  8  9  1  0  0  0
  9 10  1  1  0  0
  9 11  1  6  0  0
  9 12  1  0  0  0
 11 13  1  0  0  0
 12 18  1  0  0  0
 13 14  1  6  0  0
 13 15  2  0  0  0
 14 16  1  0  0  0
 16 17  1  6  0  0
 18 19  1  0  0  0
 18 20  2  0  0  0
 19 21  1  6  0  0
 19 22  1  1  0  0
 19 23  1  0  0  0
M  END
>  <MOL_ID>
molecules-03-M60-s001

>  <DOI>
10.3390/M60

$$$$

File : molecules-03-M60-s001-mod.mol

 23 23  0  0  0                 1 V2000
   -0.0253    1.8386    0.2348 C   0  0  0  0  0
   -0.2999    0.5225   -0.0867 C   0  0  0  0  0
    0.7303   -0.3371   -0.4194 C   0  0  0  0  0
    2.0350    0.1195   -0.4309 C   0  0  0  0  0
    2.3095    1.4358   -0.1102 C   0  0  0  0  0
    1.2795    2.2950    0.2238 C   0  0  0  0  0
    3.7319    1.9334   -0.1222 C   0  0  0  0  0
    4.0730    2.4692   -1.5142 C   0  0  0  0  0
    5.5171    2.9744   -1.5264 C   0  0  0  0  0
    6.4630    1.8237   -1.1770 C   0  0  0  0  0
    5.8582    3.5102   -2.9184 C   0  0  0  0  0
    5.6663    4.0374   -0.5487 O   0  0  0  0  0
    7.2555    4.0747   -2.9108 C   0  0  0  0  0
    7.8188    4.4873   -4.0572 O   0  0  0  0  0
    7.8687    4.1558   -1.8729 O   0  0  0  0  0
    9.1671    5.0199   -3.9748 C   0  0  0  0  0
    9.6376    5.4351   -5.3702 C   0  0  0  0  0
    4.9013    5.1281   -0.7128 C   0  0  0  0  0
    5.0013    6.2724    0.2627 C   0  0  0  0  0
    4.1324    5.1924   -1.6426 O   0  0  0  0  0
    5.7597    6.9765   -0.0796 H   0  0  0  0  0
    4.0384    6.7790    0.3285 H   0  0  0  0  0
    5.2781    5.8893    1.2450 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 11  1  0  0  0
  9 12  1  0  0  0
 11 13  1  0  0  0
 12 18  1  0  0  0
 13 14  1  0  0  0
 13 15  2  0  0  0
 14 16  1  0  0  0
 16 17  1  0  0  0
 18 19  1  0  0  0
 18 20  2  0  0  0
 19 21  1  0  0  0
 19 22  1  0  0  0
 19 23  1  0  0  0
M  END
>  <MOL_ID>
molecules-03-M60-s001-mod

>  <DOI>
10.3390/M60

$$$$

File : molecules-03-M59-s001.mol

 17 17  0  0  0  0  0  0  0  0999 V2000
    6.9917   -4.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9917   -4.9708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7079   -5.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4199   -4.9708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4199   -4.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7079   -3.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1292   -3.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8417   -4.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5542   -3.7417    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.0458   -3.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2690   -4.1535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1360   -3.0427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9831   -3.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6977   -4.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9821   -2.9122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4118   -3.7359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1266   -4.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  8  9  1  0  0  0  0
  3  4  2  0  0  0  0
  9 10  1  0  0  0  0
  4  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 13  1  0  0  0  0
  5  6  2  0  0  0  0
  9 12  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  1  2  2  0  0  0  0
  7  8  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
G   13 11
CO2Et
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  5  13  14  15  16  17
M  SBL   1  1   7
M  SMT   1 CO2Et
M  SBV   1   7   -0.7100   -0.4200
M  END
>  <MOL_ID>
molecules-03-M59-s001

>  <DOI>
10.3390/M59

$$$$

File : molecules-03-M59-s001-mod.mol

 17 17  0  0  0  0  0  0  0  0999 V2000
   -0.2219    1.2696    0.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9149    2.0517    0.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1611    1.4561    0.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2707    0.0784    0.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1339   -0.7038    0.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1123   -0.1081    0.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2533   -2.2057    0.1659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2142   -2.7511    1.5948 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3354   -4.2760    1.5622 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.6590   -4.6683    0.9025 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2963   -4.8214    2.9911 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2490   -4.8242    0.8131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0049   -4.4300    3.6428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2135   -4.7006    4.9408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8605   -3.8727    2.9968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4898   -4.2950    5.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5436   -4.6842    6.9806 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  8  9  1  0  0  0  0
  3  4  2  0  0  0  0
  9 10  1  0  0  0  0
  4  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 13  1  0  0  0  0
  5  6  2  0  0  0  0
  9 12  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  1  2  2  0  0  0  0
  7  8  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
G   13 11
CO2Et
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  5  13  14  15  16  17
M  SBL   1  1   7
M  SMT   1 CO2Et
M  SBV   1   7   -0.7100   -0.4200
M  END
>  <MOL_ID>
molecules-03-M59-s001-mod

>  <DOI>
10.3390/M59

$$$$

File : molecules-03-M58-s001.mol

 12 12  0  0  0  0  0  0  0  0999 V2000
    8.3458   -6.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3458   -6.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0620   -7.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7740   -6.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7740   -6.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0620   -5.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4833   -5.6583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1958   -6.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9083   -5.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9042   -4.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6232   -6.0743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3459   -5.6764    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  1  2  2  0  0  0  0
  7  8  1  0  0  0  0
  2  3  1  0  0  0  0
  8  9  1  0  0  0  0
  3  4  2  0  0  0  0
  9 10  1  0  0  0  0
  4  5  1  0  0  0  0
  9 11  2  0  0  0  0
  5  6  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-03-M58-s001

>  <DOI>
10.3390/M58

$$$$

File : molecules-03-M58-s001-mod.mol

 12 12  0  0  0  0  0  0  0  0999 V2000
   -0.0167    1.3782    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1709    2.0855    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3773    1.4107   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3960    0.0285   -0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2084   -0.6789   -0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2289   -2.1857   -0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2506   -2.7033    1.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2711   -4.2102    1.4115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0198   -4.9807    1.3069 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4121   -4.8509    1.4953 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4377   -6.7417    1.4850 Br  0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  1  2  2  0  0  0  0
  7  8  1  0  0  0  0
  2  3  1  0  0  0  0
  8  9  1  0  0  0  0
  3  4  2  0  0  0  0
  9 10  1  0  0  0  0
  4  5  1  0  0  0  0
  9 11  2  0  0  0  0
  5  6  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-03-M58-s001-mod

>  <DOI>
10.3390/M58

$$$$

File : molecules-03-M57-s001.mol

 12 12  0  0  0  0  0  0  0  0999 V2000
    8.3458   -6.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3458   -6.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0620   -7.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7740   -6.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7740   -6.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0620   -5.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4833   -5.6583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1958   -6.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9083   -5.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9042   -4.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6232   -6.0743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5914   -6.8403    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  1  2  2  0  0  0  0
  7  8  1  0  0  0  0
  2  3  1  0  0  0  0
  8  9  1  0  0  0  0
  3  4  2  0  0  0  0
  9 10  1  0  0  0  0
  4  5  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
  5  6  2  0  0  0  0
M  END
>  <MOL_ID>
molecules-03-M57-s001

>  <DOI>
10.3390/M57

$$$$

File : molecules-03-M57-s001-mod.mol

 12 12  0  0  0  0  0  0  0  0999 V2000
   -0.0167    1.3782    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1709    2.0855    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3773    1.4107   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3960    0.0285   -0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2084   -0.6789   -0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2289   -2.1857   -0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2506   -2.7033    1.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2711   -4.2102    1.4115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0198   -4.9807    1.3069 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4121   -4.8509    1.4953 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0319   -3.8840    1.6265 Br  0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  1  2  2  0  0  0  0
  7  8  1  0  0  0  0
  2  3  1  0  0  0  0
  8  9  1  0  0  0  0
  3  4  2  0  0  0  0
  9 10  1  0  0  0  0
  4  5  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
  5  6  2  0  0  0  0
M  END
>  <MOL_ID>
molecules-03-M57-s001-mod

>  <DOI>
10.3390/M57

$$$$

File : molecules-03-M56-s001.mol

 16 16  0  0  0                 1 V2000
   -4.4595   -0.6490    0.1880 C   0  0  0  0  0
   -4.4180   -2.0292   -0.1434 C   0  0  0  0  0
   -3.2270   -2.7739    0.0650 C   0  0  0  0  0
   -2.0776   -2.1383    0.6048 C   0  0  0  0  0
   -2.1191   -0.7582    0.9361 C   0  0  0  0  0
   -3.3100   -0.0135    0.7277 C   0  0  0  0  0
   -0.9035   -0.0853    1.4931 C   0  0  0  0  0
    0.2388   -0.1884    0.4910 C   0  0  0  0  0
    1.4658    0.4909    1.0533 C   0  0  0  0  0
    1.8671   -0.1828    2.3449 C   0  0  0  0  0
    2.5896    0.3890    0.0665 C   0  0  0  0  0
    4.1588    1.2478    0.8402 Br  0  0  0  0  0
    1.0083    2.3435    1.4495 Br  0  0  0  0  0
    2.9044   -1.0615   -0.2055 C   0  0  0  0  0
    3.2539   -1.6728    0.9322 O   0  0  0  0  0
    2.8423   -1.5986   -1.2858 O   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  7  8  1  6  0  0
  8  9  1  0  0  0
  9 10  1  1  0  0
  9 11  1  6  0  0
  9 13  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 14 15  1  1  0  0
 14 16  2  0  0  0
M  END
>  <MOL_ID>
molecules-03-M56-s001

>  <DOI>
10.3390/M56

$$$$

File : molecules-03-M56-s001-mod.mol

 16 16  0  0  0                 1 V2000
    0.6883    0.2527    0.3060 C   0  0  0  0  0
    0.6124   -1.0291   -0.2060 C   0  0  0  0  0
    1.7384   -1.6283   -0.7388 C   0  0  0  0  0
    2.9402   -0.9457   -0.7599 C   0  0  0  0  0
    3.0159    0.3364   -0.2487 C   0  0  0  0  0
    1.8902    0.9352    0.2854 C   0  0  0  0  0
    4.3262    1.0805   -0.2713 C   0  0  0  0  0
    4.4424    1.8693   -1.5771 C   0  0  0  0  0
    5.7727    2.6247   -1.6000 C   0  0  0  0  0
    6.9272    1.6283   -1.4762 C   0  0  0  0  0
    5.9006    3.3924   -2.9173 C   0  0  0  0  0
    4.3928    4.6412   -3.0970 Br  0  0  0  0  0
    5.8343    3.8892   -0.0959 Br  0  0  0  0  0
    7.1953    4.1636   -2.9255 C   0  0  0  0  0
    8.1850    3.8047   -3.7583 O   0  0  0  0  0
    7.3426    5.1049   -2.1825 O   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 11  1  0  0  0
  9 13  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 14 15  1  0  0  0
 14 16  2  0  0  0
M  END
>  <MOL_ID>
molecules-03-M56-s001-mod

>  <DOI>
10.3390/M56

$$$$

File : molecules-03-M55-s001.mol

 16 16  0  0  0  0  0  0  0  0999 V2000
    6.9042   -4.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9042   -5.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6204   -5.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3324   -5.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3324   -4.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6204   -3.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0417   -3.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7542   -4.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4667   -3.9292    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.0042   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1815   -4.3410    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.0500   -3.3417    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   11.1750   -5.1625    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   11.8956   -3.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6102   -4.3366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8946   -3.0997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0  0  0  0
  2  3  1  0  0  0  0
  8  9  1  0  0  0  0
  3  4  2  0  0  0  0
  9 10  1  0  0  0  0
  4  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 14  1  0  0  0  0
  5  6  2  0  0  0  0
  9 12  1  0  0  0  0
  6  1  1  0  0  0  0
 11 13  1  0  0  0  0
  5  7  1  0  0  0  0
  1  2  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
G   14 11
CO2H
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  14  15  16
M  SBL   1  1   8
M  SMT   1 CO2H
M  SBV   1   8   -0.7200   -0.4100
M  END
>  <MOL_ID>
molecules-03-M55-s001

>  <DOI>
10.3390/M55

$$$$

File : molecules-03-M55-s001-mod.mol

 16 16  0  0  0  0  0  0  0  0999 V2000
    1.3054    1.3698   -0.3122 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3675    2.0999    0.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4774    1.4484    0.6922 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5249    0.0669    0.6976 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4623   -0.6632    0.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3531   -0.0118   -0.3073 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5143   -2.1693    0.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9280   -2.6951    1.5159 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9808   -4.2242    1.5215 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4314   -4.6850    1.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4188   -4.7491    2.8442 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.9069   -4.9224    0.0301 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4306   -4.1200    3.0661 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.4392   -6.2559    2.8360 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2787   -6.9202    3.6458 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   -6.8661    2.1004 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0  0  0  0
  2  3  1  0  0  0  0
  8  9  1  0  0  0  0
  3  4  2  0  0  0  0
  9 10  1  0  0  0  0
  4  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 14  1  0  0  0  0
  5  6  2  0  0  0  0
  9 12  1  0  0  0  0
  6  1  1  0  0  0  0
 11 13  1  0  0  0  0
  5  7  1  0  0  0  0
  1  2  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
G   14 11
CO2H
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  14  15  16
M  SBL   1  1   8
M  SMT   1 CO2H
M  SBV   1   8   -0.7200   -0.4100
M  END
>  <MOL_ID>
molecules-03-M55-s001-mod

>  <DOI>
10.3390/M55

$$$$

File : molecules-03-M54-s001.mol

 14 14  0  0  0  0  0  0  0  0999 V2000
    8.1792   -6.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1792   -7.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8954   -7.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6074   -7.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6074   -6.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8954   -5.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3167   -5.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0292   -6.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7417   -5.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7375   -5.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4565   -6.2618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4873   -7.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2018   -7.4616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4862   -6.2247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  7  1  0  0  0  0
  1  2  2  0  0  0  0
  7  8  1  0  0  0  0
  2  3  1  0  0  0  0
  8  9  1  0  0  0  0
  3  4  2  0  0  0  0
  9 10  1  0  0  0  0
  4  5  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
G   12 11
CO2H
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  12  13  14
M  SBL   1  1  10
M  SMT   1 CO2H
M  SBV   1  10   -0.0300    0.8000
M  END
>  <MOL_ID>
molecules-03-M54-s001

>  <DOI>
10.3390/M54

$$$$

File : molecules-03-M54-s001-mod.mol

 14 14  0  0  0  0  0  0  0  0999 V2000
   -0.0967    1.1939   -2.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0143   -0.1443   -2.4931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1854   -0.8180   -2.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3027   -0.1533   -1.8893 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2204    1.1851   -1.5536 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0204    1.8584   -1.6861 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4383    1.9095   -1.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2048    2.5154   -2.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4227    3.2398   -1.7055 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3606    4.7214   -1.4368 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5530    2.5712   -1.4900 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5743    1.1066   -1.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7428    0.4403   -1.5208 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5383    0.4961   -1.7844 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  7  1  0  0  0  0
  1  2  2  0  0  0  0
  7  8  1  0  0  0  0
  2  3  1  0  0  0  0
  8  9  1  0  0  0  0
  3  4  2  0  0  0  0
  9 10  1  0  0  0  0
  4  5  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
G   12 11
CO2H
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  12  13  14
M  SBL   1  1  10
M  SMT   1 CO2H
M  SBV   1  10   -0.0300    0.8000
M  END
>  <MOL_ID>
molecules-03-M54-s001-mod

>  <DOI>
10.3390/M54

$$$$

File : molecules-03-M53-s001.mol

 14 14  0  0  0  0  0  0  0  0999 V2000
    6.9042   -4.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9042   -5.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6204   -5.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3324   -5.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3324   -4.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6204   -3.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0417   -3.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7542   -4.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4667   -3.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4625   -3.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1815   -4.3410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8956   -3.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6102   -4.3366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8946   -3.0997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  7  1  0  0  0  0
  1  2  2  0  0  0  0
  7  8  1  0  0  0  0
  2  3  1  0  0  0  0
  8  9  1  0  0  0  0
  3  4  2  0  0  0  0
  9 10  1  0  0  0  0
  4  5  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
G   12 11
CO2H
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  12  13  14
M  SBL   1  1  10
M  SMT   1 CO2H
M  SBV   1  10   -0.7200   -0.4100
M  END
>  <MOL_ID>
molecules-03-M53-s001

>  <DOI>
10.3390/M53

$$$$

File : molecules-03-M53-s001-mod.mol

 14 14  0  0  0  0  0  0  0  0999 V2000
   -0.2249    1.7679   -0.5791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2947    0.3879   -0.5382 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8583   -0.3581   -0.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0812    0.2759   -0.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1511    1.6558   -0.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9979    2.4019   -0.4625 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4843    2.3470   -0.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0987    2.5292   -1.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4319    3.2203   -1.4415 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4974    4.7244   -1.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5513    2.5024   -1.3892 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8305    3.1574   -1.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9733    2.4427   -1.0935 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8580    4.3434   -0.8185 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  7  1  0  0  0  0
  1  2  2  0  0  0  0
  7  8  1  0  0  0  0
  2  3  1  0  0  0  0
  8  9  1  0  0  0  0
  3  4  2  0  0  0  0
  9 10  1  0  0  0  0
  4  5  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
G   12 11
CO2H
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  12  13  14
M  SBL   1  1  10
M  SMT   1 CO2H
M  SBV   1  10   -0.7200   -0.4100
M  END
>  <MOL_ID>
molecules-03-M53-s001-mod

>  <DOI>
10.3390/M53

$$$$

File : molecules-03-M52-s001.mol

 16 16  0  0  0                 1 V2000
   -3.3907   -0.7012    3.1197 C   0  0  0  0  0
   -3.3907   -2.1212    3.1197 C   0  0  0  0  0
   -2.1609   -2.8311    3.1197 C   0  0  0  0  0
   -0.9312   -2.1211    3.1197 C   0  0  0  0  0
   -0.9312   -0.7012    3.1197 C   0  0  0  0  0
   -2.1609    0.0088    3.1197 C   0  0  0  0  0
    0.3652    0.0473    3.1067 C   0  0  0  0  0
    1.1519   -0.3200    1.8555 C   0  0  0  0  0
    2.4483    0.4283    1.8425 C   0  0  0  0  0
    3.3907    0.1844    2.9798 C   0  0  0  0  0
    2.7564    1.2708    0.8511 C   0  0  0  0  0
    1.7435    1.4432   -0.2649 C   0  0  0  0  0
    1.9777    2.2678   -1.2923 O   0  0  0  0  0
    0.6992    0.8371   -0.2292 O   0  0  0  0  0
    3.1343    1.8640   -1.9740 C   0  0  0  0  0
    3.3454    2.8311   -3.1197 C   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  7  8  1  6  0  0
  8  9  1  0  0  0
  9 10  1  1  0  0
  9 11  2  0  0  0
 11 12  1  6  0  0
 12 13  1  6  0  0
 12 14  2  0  0  0
 13 15  1  6  0  0
 15 16  1  6  0  0
M  END
>  <MOL_ID>
molecules-03-M52-s001

>  <DOI>
10.3390/M52

$$$$

File : molecules-03-M52-s001-mod.mol

 16 16  0  0  0                 1 V2000
   -0.0967    1.1939   -2.1565 C   0  0  0  0  0
   -0.0143   -0.1443   -2.4931 C   0  0  0  0  0
    1.1854   -0.8180   -2.3593 C   0  0  0  0  0
    2.3027   -0.1533   -1.8893 C   0  0  0  0  0
    2.2204    1.1851   -1.5536 C   0  0  0  0  0
    1.0204    1.8584   -1.6861 C   0  0  0  0  0
    3.4383    1.9095   -1.0408 C   0  0  0  0  0
    4.2048    2.5154   -2.2183 C   0  0  0  0  0
    5.4227    3.2398   -1.7055 C   0  0  0  0  0
    5.3606    4.7214   -1.4368 C   0  0  0  0  0
    6.5530    2.5712   -1.4900 C   0  0  0  0  0
    6.5743    1.1066   -1.6081 C   0  0  0  0  0
    7.7428    0.4403   -1.5208 O   0  0  0  0  0
    5.5383    0.4961   -1.7844 O   0  0  0  0  0
    7.6884   -1.0052   -1.6464 C   0  0  0  0  0
    9.1003   -1.5815   -1.5221 C   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 11  2  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 14  2  0  0  0
 13 15  1  0  0  0
 15 16  1  0  0  0
M  END
>  <MOL_ID>
molecules-03-M52-s001-mod

>  <DOI>
10.3390/M52

$$$$

File : molecules-03-M51-s001.mol

 16 16  0  0  0  0  0  0  0  0999 V2000
    6.9917   -4.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9917   -4.9708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7079   -5.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4199   -4.9708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4199   -4.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7079   -3.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1292   -3.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8417   -4.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5542   -3.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5500   -2.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2690   -4.1535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9831   -3.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6977   -4.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9821   -2.9122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4118   -3.7359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1266   -4.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0  0  0  0
  2  3  1  0  0  0  0
  8  9  1  0  0  0  0
  3  4  2  0  0  0  0
  9 10  1  0  0  0  0
  4  5  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  1  2  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
G   12 11
CO2Et
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  5  12  13  14  15  16
M  SBL   1  1   8
M  SMT   1 CO2Et
M  SBV   1   8   -0.7100   -0.4200
M  END
>  <MOL_ID>
molecules-03-M51-s001

>  <DOI>
10.3390/M51

$$$$

File : molecules-03-M51-s001-mod.mol

 16 16  0  0  0  0  0  0  0  0999 V2000
   -0.4465    1.3453    0.6064 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6920    2.1275    0.5520 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9278    1.5372    0.3646 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0253    0.1647    0.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8869   -0.6176    0.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3491   -0.0272    0.4732 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9930   -2.1138    0.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1858   -2.7476    1.5211 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2920   -4.2438    1.3760 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0435   -5.0862    1.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4882   -4.8213    1.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5936   -6.2507    0.9703 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8006   -6.8505    0.9520 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5924   -6.8921    0.7187 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8292   -8.2646    0.6236 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2745   -8.7658    0.6525 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0  0  0  0
  2  3  1  0  0  0  0
  8  9  1  0  0  0  0
  3  4  2  0  0  0  0
  9 10  1  0  0  0  0
  4  5  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  1  2  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
G   12 11
CO2Et
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  5  12  13  14  15  16
M  SBL   1  1   8
M  SMT   1 CO2Et
M  SBV   1   8   -0.7100   -0.4200
M  END
>  <MOL_ID>
molecules-03-M51-s001-mod

>  <DOI>
10.3390/M51

$$$$

File : molecules-03-M50-s001.mol

 18 20  0  0  0  0  0  0  0  0999 V2000
    3.9276   -1.8367    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2583   -1.3500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5933   -1.8367    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8085   -1.5821    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.5546   -0.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7296   -0.7979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4750   -1.5827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1427   -2.0672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6708   -2.6209    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8458   -2.6209    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5908   -3.4055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2583   -3.8905    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.9257   -3.4055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3095   -1.8380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7126   -1.5829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3249   -2.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2583   -4.7155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5375   -4.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  4  1  0  0  0  0
  9 10  1  0  0  0  0
  3  4  1  1  0  0  0
  4  5  1  0  0  0  0
  9  1  1  0  0  0  0
  1  2  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  1  0  0  0
  2  3  1  0  0  0  0
  7 14  2  0  0  0  0
  3 10  1  0  0  0  0
  1 15  1  6  0  0  0
  5  6  1  0  0  0  0
 15 16  1  0  0  0  0
  6  7  1  0  0  0  0
 12 17  1  0  0  0  0
  7  8  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-03-M50-s001

>  <DOI>
10.3390/M50

$$$$

File : molecules-03-M50-s001-mod.mol

 18 20  0  0  0  0  0  0  0  0999 V2000
   -0.0188    1.5352    0.0105 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3466    1.9826   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1310    0.9522    0.6353 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5988    1.0610    0.2176 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2147    2.3720    0.7430 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2873    1.9267    1.6235 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206    0.5900    1.6341 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3917    0.0200    0.8595 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5133   -0.3654    0.1091 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9028   -0.5317   -1.2734 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7385   -1.1263   -1.8841 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.3986   -0.4732   -1.2961 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1214   -0.0478    2.2872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6748    2.0055    1.1897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9453    3.4086    1.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7581   -0.8896   -3.3955 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6961   -2.6264   -1.5861 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  4  1  0  0  0  0
  9 10  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  9  1  1  0  0  0  0
  1  2  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
  2  3  1  0  0  0  0
  7 14  2  0  0  0  0
  3 10  1  0  0  0  0
  1 15  1  0  0  0  0
  5  6  1  0  0  0  0
 15 16  1  0  0  0  0
  6  7  1  0  0  0  0
 12 17  1  0  0  0  0
  7  8  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-03-M50-s001-mod

>  <DOI>
10.3390/M50

$$$$

File : molecules-03-M49-s001.mol

 42 46  0  0  0  0  0  0  0  0999 V2000
    2.9959   -4.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9959   -5.4209    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7079   -5.8292    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7079   -4.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4164   -5.4209    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1252   -5.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8455   -4.6068    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8625   -2.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1376   -3.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5759   -3.3741    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5624   -4.2006    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3444   -4.4689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3661   -3.1316    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8381   -3.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1656   -3.0742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6936   -2.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7136   -2.3837    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1322   -4.1841    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4239   -4.5913    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4167   -3.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1833   -6.5583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5292   -6.3375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2820   -5.8344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5625   -5.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5584   -4.5959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8495   -5.8359    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0294   -5.7425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8524   -6.6609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6332   -5.0397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1394   -7.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8375   -3.7792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5709   -2.5459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5917   -4.9041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0250   -2.3792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1543   -1.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9875   -3.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4029   -3.7837    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.2279   -3.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9933   -4.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9334   -1.5042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8356   -5.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0292   -6.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  3  5  1  0  0  0  0
 19 20  1  1  0  0  0
 18 20  1  1  0  0  0
 18  9  1  0  0  0  0
  3 21  1  0  0  0  0
  7 11  1  0  0  0  0
  5 22  1  6  0  0  0
 10  8  1  0  0  0  0
  2 23  1  1  0  0  0
  8  9  1  0  0  0  0
 23 24  1  0  0  0  0
 10 11  1  0  0  0  0
 24 25  2  0  0  0  0
 19  4  1  0  0  0  0
 24 26  1  0  0  0  0
 19  5  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 11 12  1  0  0  0  0
 26 29  1  1  0  0  0
 12 14  1  0  0  0  0
 28 30  1  0  0  0  0
 13 10  1  0  0  0  0
  7 31  1  1  0  0  0
 13 14  1  0  0  0  0
 10 32  1  1  0  0  0
  1  2  1  0  0  0  0
 11 33  1  6  0  0  0
  5  6  1  0  0  0  0
 13 34  1  6  0  0  0
  6 41  1  0  0  0  0
 17 35  1  6  0  0  0
 41  7  1  0  0  0  0
 15 36  1  0  0  0  0
 18  7  1  0  0  0  0
 36 37  1  0  0  0  0
 17 13  1  0  0  0  0
 37 38  1  0  0  0  0
 15 16  1  0  0  0  0
 37 39  1  0  0  0  0
 16 17  1  0  0  0  0
 17 40  1  1  0  0  0
 19 18  1  0  0  0  0
  3 42  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-03-M49-s001

>  <DOI>
10.3390/M49

$$$$

File : molecules-03-M49-s001-mod.mol

 42 46  0  0  0  0  0  0  0  0999 V2000
   -0.1355    1.4603   -0.7156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2773    2.0415   -0.6752 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1081    1.5003   -1.8421 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.0787   -0.0650   -0.5698 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2307   -0.0173   -1.7022 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9904   -0.6113   -2.8919 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7727   -2.8236   -2.8184 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2869   -4.1892   -1.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6045   -2.7879   -1.6017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5003   -4.9010   -2.2371 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8836   -4.2128   -2.2502 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7744   -5.1933   -3.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8747   -6.3547   -1.9105 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1535   -6.5894   -2.7576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8761   -9.7067   -2.6237 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2004   -8.7528   -2.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2517   -7.3070   -2.3168 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5962   -2.0357   -2.1870 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8213   -0.6188   -1.6804 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1623   -0.8163   -3.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4159    1.8386   -3.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7496   -0.2609   -0.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2045    3.4887   -0.7676 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0922    4.1680    0.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0559    3.5731    1.4356 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0113    5.6728    0.3674 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1387    5.9832   -0.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8893    6.1934    1.8009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2760    6.2441   -0.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6820    7.7091    1.7772 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5832   -2.9152   -3.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2293   -4.7711   -3.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3937   -4.1163   -0.8110 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1087   -6.4633   -0.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4894   -7.0272   -1.4620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4240  -11.1525   -2.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5005  -12.1063   -2.9305 C   0  0  3  0  0  0  0  0  0  0  0  0
   -1.6336  -11.9450   -4.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1062  -13.5481   -2.6038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4945   -7.1548   -3.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1124   -2.1139   -2.6412 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5016    2.1314   -1.8148 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  3  5  1  0  0  0  0
 19 20  1  0  0  0  0
 18 20  1  0  0  0  0
 18  9  1  0  0  0  0
  3 21  1  0  0  0  0
  7 11  1  0  0  0  0
  5 22  1  0  0  0  0
 10  8  1  0  0  0  0
  2 23  1  0  0  0  0
  8  9  1  0  0  0  0
 23 24  1  0  0  0  0
 10 11  1  0  0  0  0
 24 25  2  0  0  0  0
 19  4  1  0  0  0  0
 24 26  1  0  0  0  0
 19  5  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 11 12  1  0  0  0  0
 26 29  1  0  0  0  0
 12 14  1  0  0  0  0
 28 30  1  0  0  0  0
 13 10  1  0  0  0  0
  7 31  1  0  0  0  0
 13 14  1  0  0  0  0
 10 32  1  0  0  0  0
  1  2  1  0  0  0  0
 11 33  1  0  0  0  0
  5  6  1  0  0  0  0
 13 34  1  0  0  0  0
  6 41  1  0  0  0  0
 17 35  1  0  0  0  0
 41  7  1  0  0  0  0
 15 36  1  0  0  0  0
 18  7  1  0  0  0  0
 36 37  1  0  0  0  0
 17 13  1  0  0  0  0
 37 38  1  0  0  0  0
 15 16  1  0  0  0  0
 37 39  1  0  0  0  0
 16 17  1  0  0  0  0
 17 40  1  0  0  0  0
 19 18  1  0  0  0  0
  3 42  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-03-M49-s001-mod

>  <DOI>
10.3390/M49

$$$$

File : molecules-03-M48-s001.mol

 23 24  0  0  0  0  0  0  0  0999 V2000
    2.5958   -3.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5958   -4.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3078   -5.1959    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3078   -3.5459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0198   -3.9625    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.0209   -4.7875    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.7319   -5.1968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4465   -4.7857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7298   -3.5468    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4451   -3.9653    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4530   -2.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7307   -2.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1682   -2.7294    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1580   -3.5584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8873   -2.3214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0125   -3.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7166   -5.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8875   -5.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1541   -4.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1625   -1.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6007   -2.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5893   -3.5759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3265   -2.3402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 13 11  1  0  0  0  0
 11 12  1  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
 13 15  1  0  0  0  0
 21 15  1  0  0  0  0
  5  9  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  3 17  1  6  0  0  0
  7  8  1  0  0  0  0
  3 18  1  1  0  0  0
  8 10  1  0  0  0  0
 10 19  1  6  0  0  0
  9 10  1  0  0  0  0
 13 20  1  6  0  0  0
  3  6  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  0  0  0  0
  9 12  1  0  0  0  0
 10 14  1  1  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
G   21 15
COOH
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  21  22  23
M  SBL   1  1   7
M  SMT   1 COOH
M  SBV   1   7   -0.7200    0.4200
M  END
>  <MOL_ID>
molecules-03-M48-s001

>  <DOI>
10.3390/M48

$$$$

File : molecules-03-M48-s001-mod.mol

 23 24  0  0  0  0  0  0  0  0999 V2000
    0.9722    4.3426   -0.6406 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0822    3.1892   -1.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0498    2.1238   -0.0019 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3620    3.7986   -0.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2502    2.8347    0.8933 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.3079    1.6988    0.5252 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.1924    0.7272    1.6995 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5649    0.0784    1.9041 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6352    2.2819    1.2351 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6229    1.1271    2.2295 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8678    2.2005    0.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3868    1.8424   -0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5863    1.9203   -1.2065 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4876    1.6037    3.6730 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0874    2.1595   -1.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7445    3.6494    2.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7037    0.8926   -0.6778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0034    2.5966    1.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9107    0.4700    2.1257 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0440    2.8544   -2.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8093    1.7664   -2.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1436    1.8914   -2.3715 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1871    1.3389   -3.2379 O   0  0  0  0  0  0  0  0  0  0  0  0
 13 11  1  0  0  0  0
 11 12  1  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
 13 15  1  0  0  0  0
 21 15  1  0  0  0  0
  5  9  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  3 17  1  0  0  0  0
  7  8  1  0  0  0  0
  3 18  1  0  0  0  0
  8 10  1  0  0  0  0
 10 19  1  0  0  0  0
  9 10  1  0  0  0  0
 13 20  1  0  0  0  0
  3  6  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  0  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
G   21 15
COOH
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  21  22  23
M  SBL   1  1   7
M  SMT   1 COOH
M  SBV   1   7   -0.7200    0.4200
M  END
>  <MOL_ID>
molecules-03-M48-s001-mod

>  <DOI>
10.3390/M48

$$$$

File : molecules-03-M47-s001.mol

 14 14  0  0  0  0  0  0  0  0999 V2000
    0.8750   -0.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8750   -1.5583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5245   -1.9333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1740   -1.5583    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.1740   -0.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2916   -0.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5125   -0.4333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0910    0.1548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7326   -1.2284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5312   -1.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7513   -2.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8236   -1.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8236   -2.6833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4731   -1.5583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0  0  0  0
  2  3  1  0  0  0  0
  7  8  2  0  0  0  0
  3  4  1  0  0  0  0
  7  9  1  0  0  0  0
  4  5  1  0  0  0  0
  9 10  1  0  0  0  0
  1  5  1  0  0  0  0
 10 11  1  0  0  0  0
  1  2  2  0  0  0  0
  4 12  1  0  0  0  0
  1  6  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-03-M47-s001

>  <DOI>
10.3390/M47

$$$$

File : molecules-03-M47-s001-mod.mol

 14 14  0  0  0  0  0  0  0  0999 V2000
   -0.0185    1.5126    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1866    1.9333    0.0011 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1400    0.8896   -0.0209 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4679   -0.3207    0.3846 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2530    2.3767    0.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8498    3.8288    0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3200    4.1309    0.0195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7902    4.7864    0.0528 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3290    6.1632    0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5347    7.1049    0.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9829   -1.5089   -0.3862 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6593   -1.3418   -1.3725 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6537   -2.9057    0.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0  0  0  0
  2  3  1  0  0  0  0
  7  8  2  0  0  0  0
  3  4  1  0  0  0  0
  7  9  1  0  0  0  0
  4  5  1  0  0  0  0
  9 10  1  0  0  0  0
  1  5  1  0  0  0  0
 10 11  1  0  0  0  0
  1  2  2  0  0  0  0
  4 12  1  0  0  0  0
  1  6  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-03-M47-s001-mod

>  <DOI>
10.3390/M47

$$$$

File : molecules-03-M46-s001.mol

 13 13  0  0  0  0  0  0  0  0999 V2000
    0.8750   -0.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8750   -1.5583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5245   -1.9333    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    2.1740   -1.5583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1740   -0.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8236   -1.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8236   -2.6833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4731   -1.5583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5245   -2.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1226   -1.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2916   -0.2250    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.4987    0.5719    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.5117   -0.4385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  2  0  0  0  0
  2  3  1  0  0  0  0
  6  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  2  0  0  0  0
  8 10  1  0  0  0  0
  1 11  1  0  0  0  0
  1  5  1  0  0  0  0
  1  2  2  0  0  0  0
  4  6  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
G   11  1
NO2
M  CHG  2  11   1  12  -1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  11  12  13
M  SBL   1  1   8
M  SMT   1 NO2
M  SBV   1   8    0.5900   -0.5800
M  END
>  <MOL_ID>
molecules-03-M46-s001

>  <DOI>
10.3390/M46

$$$$

File : molecules-03-M46-s001-mod.mol

 13 13  0  0  0  0  0  0  0  0999 V2000
   -0.0180    1.4759    0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0862    2.2318    0.0301 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7682    3.4762    0.0324 N   0  0  3  0  0  0  0  0  0  0  0  0
    0.5924    3.6018    0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0996    2.3132    0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3632    4.8536    0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5781    4.8192   -0.0093 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7225    6.0397    0.0249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7188    4.5907    0.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5475    7.2346    0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.0650   -0.5986   -0.0113 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.0443   -0.6274    0.0087 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  2  0  0  0  0
  2  3  1  0  0  0  0
  6  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  2  0  0  0  0
  8 10  1  0  0  0  0
  1 11  1  0  0  0  0
  1  5  1  0  0  0  0
  1  2  2  0  0  0  0
  4  6  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
G   11  1
NO2
M  CHG  2  11   1  12  -1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  11  12  13
M  SBL   1  1   8
M  SMT   1 NO2
M  SBV   1   8    0.5900   -0.5800
M  END
>  <MOL_ID>
molecules-03-M46-s001-mod

>  <DOI>
10.3390/M46

$$$$

File : molecules-03-M45-s001.mol

 32 36  0  0  0  0  0  0  0  0999 V2000
    2.4625    0.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7318    0.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2659    0.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5306    0.7886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2613    1.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7273    1.2472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9292    0.7807    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.0640    0.7912    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.3329    0.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1183   -0.1577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5164   -0.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9770   -0.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8636    0.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3284    1.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8585    1.3127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9668    1.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5036    2.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1090    1.7405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6602    1.2413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8748    1.7296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4767    2.0845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0162    1.8155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1296    1.2944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6648    0.3175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1346    0.2592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263   -0.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4895   -0.5274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8841   -0.1686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5298    2.6152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5479   -1.0575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4453    2.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4633   -1.0433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 14  1  0  0  0  0
  8 14  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  9 10  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 19  2  0  0  0  0
  7 19  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13  9  2  0  0  0  0
  8  9  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 24  1  0  0  0  0
  7 24  1  0  0  0  0
 21 29  1  0  0  0  0
  1  7  1  0  0  0  0
 27 30  1  0  0  0  0
  1  6  2  0  0  0  0
 17 31  1  0  0  0  0
  4  8  1  0  0  0  0
 11 32  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-03-M45-s001

>  <DOI>
10.3390/M45

$$$$

File : molecules-03-M45-s001-mod.mol

 32 36  0  0  0  0  0  0  0  0999 V2000
   -0.0167    1.3781    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1855   -0.7115    0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3919   -0.0367    0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4106    1.3455    0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2230    2.0529    0.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2780    2.1493    0.0014 C   0  0  3  0  0  0  0  0  0  0  0  0
   -3.6866   -0.8078    0.0322 C   0  0  3  0  0  0  0  0  0  0  0  0
   -4.4702   -0.4624    1.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9052    0.7623    1.6107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5711    0.6951    2.7751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5672   -0.5832    3.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8575   -1.3294    2.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4931   -0.4467   -1.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8938   -1.3006   -2.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6232   -0.5427   -3.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6247    0.7290   -2.6539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9388    0.7812   -1.5004 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3344    3.0233   -1.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4612    3.9946   -1.5380 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8251    4.5674   -2.6970 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9426    3.9622   -3.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2709    2.9668   -2.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3579    3.0101    1.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3097    2.9398    2.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0009    3.9263    3.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8789    4.5405    2.7320 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4939    3.9814    1.5732 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1036    5.6963   -3.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1733    5.6649    3.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2839    1.8972   -3.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2133    1.8551    3.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 14  1  0  0  0  0
  8 14  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  9 10  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 19  2  0  0  0  0
  7 19  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13  9  2  0  0  0  0
  8  9  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 24  1  0  0  0  0
  7 24  1  0  0  0  0
 21 29  1  0  0  0  0
  1  7  1  0  0  0  0
 27 30  1  0  0  0  0
  1  6  2  0  0  0  0
 17 31  1  0  0  0  0
  4  8  1  0  0  0  0
 11 32  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-03-M45-s001-mod

>  <DOI>
10.3390/M45

$$$$

File : molecules-03-M44-s001.mol

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.8583   -4.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8583   -5.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3204   -5.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7865   -5.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7865   -4.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3204   -4.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2488   -4.5965    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.7103   -4.8637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7653   -5.3942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2869   -5.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5541   -5.0443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1978   -4.6475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2495   -4.0631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6814   -3.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5173   -3.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9840   -3.2421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8184   -3.7491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6711   -2.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0846   -4.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0946   -5.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4018   -6.2895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12  8  1  0  0  0  0
  7  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  4 20  1  0  0  0  0
  1  6  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  0  0  0  0
  7 13  1  0  0  0  0
  1  2  1  0  0  0  0
 16 18  1  0  0  0  0
  2  3  2  0  0  0  0
 11 19  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
 20 21  3  0  0  0  0
G   20  4
CN
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  20  21
M  SBL   1  1   9
M  SMT   1 CN
M  SBV   1   9   -0.3100    0.4400
M  END
>  <MOL_ID>
molecules-03-M44-s001

>  <DOI>
10.3390/M44

$$$$

File : molecules-03-M44-s001-mod.mol

 21 23  0  0  0  0  0  0  0  0999 V2000
   -0.0167    1.3792    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1684    2.0937    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3774    1.4300   -0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4037    0.0338   -0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2043   -0.6808   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2228   -2.1876   -0.0209 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.5307   -2.7049    1.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0879   -3.4796    2.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0891   -3.7211    3.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0189   -3.0795    2.7201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7455   -2.4657    1.5572 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5066   -2.6925   -1.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0452   -3.4575   -2.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0241   -3.6996   -3.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0773   -3.0679   -2.7168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7792   -2.4596   -1.5572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4183   -3.0461   -3.4042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3425   -3.0543    3.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6553   -0.6619   -0.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6481   -1.2138   -0.0511 N   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12  8  1  0  0  0  0
  7  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  4 20  1  0  0  0  0
  1  6  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  0  0  0  0
  7 13  1  0  0  0  0
  1  2  1  0  0  0  0
 16 18  1  0  0  0  0
  2  3  2  0  0  0  0
 11 19  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
 20 21  3  0  0  0  0
G   20  4
CN
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  20  21
M  SBL   1  1   9
M  SMT   1 CN
M  SBV   1   9   -0.3100    0.4400
M  END
>  <MOL_ID>
molecules-03-M44-s001-mod

>  <DOI>
10.3390/M44

$$$$

File : molecules-03-M43-s001.mol

 20 21  0  0  0  0  0  0  0  0999 V2000
    0.7333    1.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1917    1.3500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.6500    1.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1128    1.3485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2688    1.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7387    0.5459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6482    0.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1899    1.8833    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.6508    2.1516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1388    1.9363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4944    2.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2261    2.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7048    2.6821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7271    2.1484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6696    2.6787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1475    2.7878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1176    2.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2406    1.9299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6478    2.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0250    2.2799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13  9  2  0  0  0  0
  8  9  1  0  0  0  0
  3  7  2  0  0  0  0
  3  4  1  0  0  0  0
  2  8  1  0  0  0  0
  1  5  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 14  1  0  0  0  0
  8 14  1  0  0  0  0
  2  3  1  0  0  0  0
 17 19  1  0  0  0  0
  1  6  2  0  0  0  0
 11 20  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-03-M43-s001

>  <DOI>
10.3390/M43

$$$$

File : molecules-03-M43-s001-mod.mol

 20 21  0  0  0  0  0  0  0  0999 V2000
   -0.0184    1.5028    0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  3  0  0  0  0  0  0  0  0  0
   -1.2729   -0.5271    0.6119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2747   -1.8480    1.3373 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763    2.2740    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0723    2.0923    0.0185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2932    0.1123    0.5193 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1210   -0.5046   -1.4389 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.3959    0.0184   -2.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6381   -0.2194   -1.5967 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5289    0.4000   -2.3883 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8582    1.0439   -3.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4833    0.7979   -3.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1414   -2.0114   -1.4472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7476   -2.8068   -2.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3474   -4.1401   -1.8216 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7621   -4.0797   -1.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0536   -2.7879   -0.8399 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5451   -5.2612   -0.5517 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0259    0.3779   -2.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13  9  2  0  0  0  0
  8  9  1  0  0  0  0
  3  7  2  0  0  0  0
  3  4  1  0  0  0  0
  2  8  1  0  0  0  0
  1  5  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 14  1  0  0  0  0
  8 14  1  0  0  0  0
  2  3  1  0  0  0  0
 17 19  1  0  0  0  0
  1  6  2  0  0  0  0
 11 20  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-03-M43-s001-mod

>  <DOI>
10.3390/M43

$$$$

File : molecules-04-M126-s001.mol

 18 19  0  0  0  0  0  0  0  0999 V2000
   -1.3281    1.8958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3281   -2.6563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9010   -2.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1875   -1.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1875   -0.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9010    0.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6146   -0.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6146   -1.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0417   -1.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0417   -0.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3281    0.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2500   -2.6563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0417    2.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3229    1.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6094    2.6510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9063    1.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9063    0.3802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1927    2.5729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  8  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  9 12  2  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-04-M126-s001

>  <DOI>
10.3390/M126

$$$$

File : molecules-04-M126-s001-mod.mol

 18 19  0  0  0  0  0  0  0  0999 V2000
   -0.0166    1.3730    0.0096 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0261   -2.7936   -0.0145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3512   -2.9251    0.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5722   -2.2844    0.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6435   -0.8991    0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4917   -0.1438    0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2495   -0.7802    0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1780   -2.1818    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1731   -2.0953   -0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1866   -0.6947   -0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2328   -2.6975   -0.0351 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2420    2.1227    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9421    3.6230    0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2007    4.3727    0.0045 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1824    5.7203    0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1240    6.3124    0.0252 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4771    6.4915    0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  8  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  9 12  2  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-04-M126-s001-mod

>  <DOI>
10.3390/M126

$$$$

File : molecules-04-M125-s001.mol

 27 29  0  0  0  0  0  0  0  0999 V2000
   -3.2135    1.8438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2135    0.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9167   -0.4271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6302    0.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6302    1.8438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9167    2.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5729   -0.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9167    4.1198    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6563   -0.4271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6563    2.6042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9167   -1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9531    1.8542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6198    4.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6771    4.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9740    4.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2656    4.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5729    4.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5729    6.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2656    7.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9740    6.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6198   -2.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6198   -4.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9219   -4.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9219   -6.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6198   -7.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6771   -6.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6771   -4.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  3 11  1  0  0  0  0
 10 12  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 11 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 22  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-04-M125-s001

>  <DOI>
10.3390/M125

$$$$

File : molecules-04-M125-s001-mod.mol

 27 29  0  0  0  0  0  0  0  0999 V2000
    0.0678    1.3750    0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0140    0.0251   -0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0734   -0.7807   -0.0202 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3272   -0.2891   -0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5210    1.1744    0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3142    2.0157    0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3799   -0.6116   -0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4058    3.3809    0.0402 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2852   -1.0392   -0.0265 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7291    1.7069    0.0122 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8805   -2.2328   -0.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8627    2.9146   -0.0721 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1946    4.1945    0.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5584    5.6751    0.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6875    6.5120    0.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0898    6.9566    1.4243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2326    7.7243    1.5483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9730    8.0478    0.4267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5703    7.6039   -0.8190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4250    6.8399   -0.9435 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8109   -2.7173   -1.4905 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6125   -4.2111   -1.5119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6653   -4.7386   -1.5173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8473   -6.1088   -1.5369 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2485   -6.9514   -1.5514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5262   -6.4239   -1.5468 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7082   -5.0536   -1.5317 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  3 11  1  0  0  0  0
 10 12  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 11 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 22  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-04-M125-s001-mod

>  <DOI>
10.3390/M125

$$$$

File : molecules-04-M124-s001.mol

 23 24  0  0  0  0  0  0  0  0999 V2000
   -8.8900   -0.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7350   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3650   -2.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1600   -1.6325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3175   -0.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6825    0.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1000    0.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1000    2.2425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9525   -2.7850    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.6725    0.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7925    1.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6725    2.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2925    1.4875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5425    2.7825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9525   -2.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4575   -2.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7075   -1.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2075   -1.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4575    0.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9575    0.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075    1.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7075    1.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9575    2.7825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 14  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-04-M124-s001

>  <DOI>
10.3390/M124

$$$$

File : molecules-04-M124-s001-mod.mol

 23 24  0  0  0  0  0  0  0  0999 V2000
   -0.0167    1.3807    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2074   -0.6859   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3973    0.0114   -0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3850    1.4076   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1665    2.0893    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6550    2.1600   -0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8389    1.6454   -0.0350 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4915   -0.8889    0.0122 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7931    3.6705   -0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2766    3.8724    0.3711 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8621    2.6211   -0.0463 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8663    4.9979   -0.3660 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8398    5.7190    0.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8522   14.5352   -0.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2609   13.3727    0.7261 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2469   12.6217   -0.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6556   11.4593    0.6608 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6417   10.7083   -0.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0504    9.5459    0.5955 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0364    8.7948   -0.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4451    7.6324    0.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4311    6.8814   -0.3352 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 14  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-04-M124-s001-mod

>  <DOI>
10.3390/M124

$$$$

File : molecules-04-M123-s001.mol

 18 20  0  0  0  0  0  0  0  0999 V2000
   -3.8906   -0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8906   -1.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5938   -2.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3021   -1.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3021   -0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5938    0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1927   -2.4792    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4219    0.0573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3021    1.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4219    2.4792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6510   -1.4219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8542   -2.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3229   -2.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1927   -0.8698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9531    0.5990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7396    1.4688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 11 18  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-04-M123-s001

>  <DOI>
10.3390/M123

$$$$

File : molecules-04-M123-s001-mod.mol

 18 20  0  0  0  0  0  0  0  0999 V2000
    0.0636    1.2388   -0.6067 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0018   -0.0037    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1267   -0.5434    0.6029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3163    0.1544    0.5987 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3850    1.4076   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2473    1.9464   -0.6175 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6552    2.1601   -0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8278    1.6303    0.0571 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4920   -0.8880    0.0119 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7853    3.6573   -0.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1807    3.8567    0.5263 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7854    2.6652    0.0235 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7465    4.4717    0.5646 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5877    5.9818    0.7034 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5439    6.7730    1.6100 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6845    7.3030    0.7270 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9664    6.3751   -0.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7756    5.1731    0.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 11 18  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-04-M123-s001-mod

>  <DOI>
10.3390/M123

$$$$

File : molecules-04-M122-s001.mol

 17 19  0  0  0  0  0  0  0  0999 V2000
   -3.6823   -0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6823   -1.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3854   -2.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0938   -1.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0938   -0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3854    0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2083    0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2083    2.0208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9844   -2.4792    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6302    0.0573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5104    1.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6302    2.4792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0260   -1.3906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4010   -1.9844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7188   -1.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9844    0.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9948    1.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 11 17  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-04-M122-s001

>  <DOI>
10.3390/M122

$$$$

File : molecules-04-M122-s001-mod.mol

 17 19  0  0  0  0  0  0  0  0999 V2000
   -0.0031    1.3549   -0.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0020   -0.0039    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1936   -0.6598    0.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3835    0.0374    0.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3850    1.4076   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1802    2.0633   -0.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6550    2.1600   -0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8536    1.6548    0.0563 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4917   -0.8885    0.0121 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8078    3.6525   -0.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2257    3.8450    0.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8639    2.6610    0.0470 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8796    4.4547    0.7882 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3947    5.6771   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6307    6.4822   -0.5170 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8046    6.3224    0.4239 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7150    5.1603    0.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 11 17  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-04-M122-s001-mod

>  <DOI>
10.3390/M122

$$$$

File : molecules-04-M121-s001.mol

 22 24  0  0  0  0  0  0  0  0999 V2000
   -4.8229   -0.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8229   -2.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5260   -2.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2344   -2.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2344   -0.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5260    0.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9323    0.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9323    1.5990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1250   -2.9010    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4896   -0.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3698    0.8490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4896    2.0573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8854   -1.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2604   -2.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5781   -1.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8438   -0.2344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8542    0.8490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3021   -0.2344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1302    0.9635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7083    2.3594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3490    2.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0729    2.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 11 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 22  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-04-M121-s001

>  <DOI>
10.3390/M121

$$$$

File : molecules-04-M121-s001-mod.mol

 22 24  0  0  0  0  0  0  0  0999 V2000
   -0.0167    1.3807    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2074   -0.6859   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3973    0.0114   -0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3850    1.4076   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1665    2.0893    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6532    2.1589   -0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8358    1.6460   -0.0350 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4915   -0.8889    0.0122 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7883    3.6729   -0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2655    3.8766    0.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8610    2.6198   -0.0283 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4260    4.2413   -1.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1068    5.0160   -1.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1212    6.1755   -2.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0645    7.5072   -1.5310 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9226    5.0444   -0.3608 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0986    8.4734   -2.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1116    8.8639   -1.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5077    8.4024   -1.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1254    7.5336   -0.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2021    6.3556   -0.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 11 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 22  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-04-M121-s001-mod

>  <DOI>
10.3390/M121

$$$$

File : molecules-04-M120-s001.mol

 22 23  0  0  0  0  0  0  0  0999 V2000
    0.6667   -1.8698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0052   -2.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2500   -1.8698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2500   -0.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0052    0.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6667   -0.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4896   -0.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4896   -1.8698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2396   -2.6250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9063   -1.8698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9063   -0.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2396    0.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5781    0.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6667    1.1198    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5781   -2.6250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2396    1.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4896    2.6198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8229    1.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8229   -2.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5781    0.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8281   -0.3802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5781    1.8750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 12 11  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  3  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  8 19  1  0  0  0  0
  1 15  1  0  0  0  0
  4 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
M  END
>  <MOL_ID>
molecules-04-M120-s001

>  <DOI>
10.3390/M120

$$$$

File : molecules-04-M120-s001-mod.mol

 22 23  0  0  0  0  0  0  0  0999 V2000
   -0.0253    1.3776    0.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6279    1.2937    1.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8192    0.6110    1.4394 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3719    0.0018    0.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7120    0.0886   -0.9201 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5210    0.7732   -1.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0907    6.1188    0.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0520    5.3409    0.3163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0185    4.0281    0.2073 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1772    3.3966    0.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3818    4.1163    0.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3315    5.5102    0.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6395    3.4367    0.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6372    2.8976    0.0132 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2022    2.0466    0.0189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5966    6.3279    0.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2651    7.7127    0.4390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3998    8.5801    0.4857 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4022    6.0050    0.4001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6481   -0.7300    0.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1792   -1.3166   -0.6774 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2206   -0.8041    1.4824 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 12 11  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  3  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  8 19  1  0  0  0  0
  1 15  1  0  0  0  0
  4 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
M  END
>  <MOL_ID>
molecules-04-M120-s001-mod

>  <DOI>
10.3390/M120

$$$$

File : molecules-04-M119-s001.mol

 16 16  0  0  0  0  0  0  0  0999 V2000
   -3.1979   -0.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1979   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9531   -2.2552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6146   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6146   -0.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9531    0.7448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7083    0.7448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9583    1.4948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7083   -2.2552    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9531    2.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1979    2.9948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5365    2.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5365   -2.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9583   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2969   -2.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5417   -3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  6  5  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  3  0  0  0  0
  4  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  3  0  0  0  0
M  END
>  <MOL_ID>
molecules-04-M119-s001

>  <DOI>
10.3390/M119

$$$$

File : molecules-04-M119-s001-mod.mol

 16 16  0  0  0  0  0  0  0  0999 V2000
   -0.0167    1.3789    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1389   -0.6725   -0.0124 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3107   -0.0554   -0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3735    1.3498   -0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1784    2.0773    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.0233   -0.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6397    2.5576   -0.0263 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7984   -0.9993   -0.0396 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1920    3.5842    0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1508    4.0726    0.0245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2508    5.4981    0.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3008   -0.7613    0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1088   -2.6728   -0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2050   -3.6551   -0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0509   -4.4132   -0.0699 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  6  5  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  3  0  0  0  0
  4  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  3  0  0  0  0
M  END
>  <MOL_ID>
molecules-04-M119-s001-mod

>  <DOI>
10.3390/M119

$$$$

File : molecules-04-M118-s001.mol

 19 19  0  0  0  0  0  0  0  0999 V2000
   -3.2448    0.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9479    1.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6510    0.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6458    1.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9479    2.6198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6458    2.6198    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6510   -1.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9479   -1.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9479   -3.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2448   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6510   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5417    1.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9427    3.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2448    2.6198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5417    3.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5417    4.8698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2448    5.6198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9427    4.8698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6510   -5.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  2  5  2  0  0  0  0
  4  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  1 12  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 11 19  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-04-M118-s001

>  <DOI>
10.3390/M118

$$$$

File : molecules-04-M118-s001-mod.mol

 19 19  0  0  0  0  0  0  0  0999 V2000
    0.7146    0.0292   -1.1303 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0331   -0.1335    0.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2592   -0.8301    0.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3021   -2.2073   -0.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4889    0.2968    1.0638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1549   -2.9206   -0.1137 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5013   -0.0679    0.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4667    1.2878    0.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6505    2.0221    0.3845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7022    1.4385    0.5711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6160    3.3716    0.3966 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9852    0.7275   -1.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2006   -4.3171   -0.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9782   -5.0523   -0.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9293   -6.4323   -0.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2911   -7.0826   -0.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4665   -6.3540   -0.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4249   -4.9737   -0.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8510    4.0500    0.6343 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  2  5  2  0  0  0  0
  4  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  1 12  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 11 19  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-04-M118-s001-mod

>  <DOI>
10.3390/M118

$$$$

File : molecules-04-M117-s001.mol

 16 17  0  0  0  0  0  0  0  0999 V2000
   -0.6563    3.2240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6563    1.7240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6406    0.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6406   -0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9375   -1.2708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9375   -2.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3594   -3.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2292   -2.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3594   -0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9531    0.9792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8281    0.6042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4010    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2240    0.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2865   -1.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9531   -0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9323    2.7656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  2 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  2  0  0  0  0
M  END
>  <MOL_ID>
molecules-04-M117-s001

>  <DOI>
10.3390/M117

$$$$

File : molecules-04-M117-s001-mod.mol

 16 17  0  0  0  0  0  0  0  0999 V2000
   -0.0188    1.5286    0.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0039   -0.0011    0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7296   -0.5053    1.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8125   -1.2464    1.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5449   -1.6207    2.2108 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1457   -1.3328    3.5934 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4226   -1.5290    4.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2288   -2.5209    3.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7057   -2.2972    2.1685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3699   -0.5100    0.0061 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2572   -2.6678    1.1538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2678   -0.2625    0.9753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5772   -0.9513    0.6598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2084   -1.9872   -0.4273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9446   -1.3503   -1.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0585    0.4143    1.9598 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  2 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  2  0  0  0  0
M  END
>  <MOL_ID>
molecules-04-M117-s001-mod

>  <DOI>
10.3390/M117

$$$$

File : molecules-04-M116-s001.mol

 13 13  0  0  0  0  0  0  0  0999 V2000
   -0.6823    2.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4323    1.1615    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4271    0.0469    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9427    0.6615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7865    2.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2448   -0.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5365    0.6615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2448   -1.5833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2969    3.8281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9219    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5365   -0.3698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5365   -2.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5365   -3.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-04-M116-s001

>  <DOI>
10.3390/M116

$$$$

File : molecules-04-M116-s001-mod.mol

 13 13  0  0  0  0  0  0  0  0999 V2000
   -0.0162    1.3463    0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2133   -0.4321   -0.0118 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0524    0.5850   -0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2708    1.7650   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5262    0.5077   -0.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1879    1.5266   -0.0286 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1377   -0.6927   -0.0402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2415    2.2235    0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1882   -0.8581    0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5886   -1.1286   -1.3356 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5897   -0.6927   -0.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0996   -2.1352   -0.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-04-M116-s001-mod

>  <DOI>
10.3390/M116

$$$$

File : molecules-04-M115-s001.mol

 37 41  0  0  0  0  0  0  0  0999 V2000
   -0.0052    1.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3021    0.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3021   -0.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0052   -1.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2917   -0.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2917    0.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5990   -1.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7552   -2.8385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2188   -3.1563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9948   -1.8594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9635   -0.7448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4583   -1.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3438   -2.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8281   -2.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4427   -1.3906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5625   -0.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0729   -0.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6042   -1.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7500   -2.8385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2188   -3.1563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9792   -1.8594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9688   -0.7448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4635   -1.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3438   -2.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8385   -2.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4531   -1.3906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5677   -0.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0729   -0.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9375   -1.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0052    3.1510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9323   -1.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7708    0.2656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1198   -2.7188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4271   -1.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7865    0.2656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0990   -2.7188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4323   -1.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  7 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 18 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 23 28  2  0  0  0  0
 26 29  1  0  0  0  0
  3 18  1  0  0  0  0
  1 30  1  0  0  0  0
 15 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 29 35  1  0  0  0  0
 29 36  1  0  0  0  0
 29 37  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-04-M115-s001

>  <DOI>
10.3390/M115

$$$$

File : molecules-04-M115-s001-mod.mol

 37 41  0  0  0  0  0  0  0  0999 V2000
   -0.0167    1.3832    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2194   -0.6871   -0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4169    0.0262   -0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3943    1.4198   -0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1733    2.0964    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6614    2.1803   -0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8728    1.6724   -0.0352 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7360    2.6264   -0.0378 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1098    3.7813   -0.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7862    3.5231   -0.0202 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7400    5.1176   -0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1310    5.2369   -0.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7129    6.4876   -0.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9212    7.6224   -0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5421    7.5113   -0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9472    6.2667   -0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2385   -2.1647   -0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3073   -2.9283   -0.0348 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9496   -4.1642   -0.0322 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6380   -4.2385   -0.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1619   -2.9768   -0.0091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1675   -5.4771   -0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4622   -6.7231   -0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2960   -7.8756   -0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6774   -7.7986    0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3078   -6.5670    0.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5617   -5.4066    0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4990   -9.0619    0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2371    2.0637    0.0191 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5640    8.9854   -0.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4224    9.1464   -1.2732 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4769   10.0619   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4454    9.1318    1.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1574   -9.8846    1.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9862   -8.7029    0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1875   -9.8807   -1.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  7 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 18 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 23 28  2  0  0  0  0
 26 29  1  0  0  0  0
  3 18  1  0  0  0  0
  1 30  1  0  0  0  0
 15 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 29 35  1  0  0  0  0
 29 36  1  0  0  0  0
 29 37  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-04-M115-s001-mod

>  <DOI>
10.3390/M115

$$$$

File : molecules-04-M114-s001.mol

 39 43  0  0  0  0  0  0  0  0999 V2000
   -0.0052    1.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2969    0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2969   -0.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0052   -1.6823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2813   -0.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2813    0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5990   -1.6823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7604   -3.2188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2240   -3.5313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9740   -2.2344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9635   -1.1198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4583   -2.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3438   -3.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8333   -3.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4479   -1.7656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5625   -0.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0729   -0.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5781   -1.6823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7500   -3.2188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2188   -3.5313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9531   -2.2344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9688   -1.1198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4635   -2.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3438   -3.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8490   -3.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4479   -1.7656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5625   -0.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0729   -0.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9375   -1.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0052    2.7760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9375   -1.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7760   -0.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0885   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4271   -1.4531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7865   -0.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0990   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4323   -1.4531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2813    3.5260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2969    3.5260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  7 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 18 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 23 28  2  0  0  0  0
 26 29  1  0  0  0  0
  3 18  1  0  0  0  0
  1 30  1  0  0  0  0
 15 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 29 35  1  0  0  0  0
 29 36  1  0  0  0  0
 29 37  1  0  0  0  0
 30 38  2  0  0  0  0
 30 39  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-04-M114-s001

>  <DOI>
10.3390/M114

$$$$

File : molecules-04-M114-s001-mod.mol

 39 43  0  0  0  0  0  0  0  0999 V2000
   -0.0166    1.3765    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2195   -0.6893   -0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4167    0.0239   -0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3904    1.4172   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1657    2.0894    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6548    2.1819   -0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7721    3.4903   -0.0144 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0190    3.8075   -0.0243 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7471    2.7141   -0.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9002    1.6646   -0.0296 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2230    2.6465   -0.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9787    3.8205   -0.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3563    3.7502   -0.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9893    2.5199   -0.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2464    1.3526   -0.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8682    1.4084   -0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2377   -2.1668   -0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1883   -2.9572   -0.0151 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5772   -4.1835   -0.0305 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8902   -4.2247   -0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3343   -2.9513   -0.0410 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7266   -5.4424   -0.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1285   -6.7039   -0.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9154   -7.8368   -0.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2944   -7.7248   -0.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8937   -6.4777   -0.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1186   -5.3366   -0.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1476   -8.9669   -0.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2385    2.0557    0.0191 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4946    2.4510   -0.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0496    3.1409    1.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9380    0.9867   -0.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0245    3.1554   -1.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8272   -9.7850   -1.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6253   -8.5704   -0.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8565   -9.8063    1.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5523    2.2272    1.0525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0877    3.3404   -0.6643 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  7 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 18 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 23 28  2  0  0  0  0
 26 29  1  0  0  0  0
  3 18  1  0  0  0  0
  1 30  1  0  0  0  0
 15 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 29 35  1  0  0  0  0
 29 36  1  0  0  0  0
 29 37  1  0  0  0  0
 30 38  2  0  0  0  0
 30 39  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-04-M114-s001-mod

>  <DOI>
10.3390/M114

$$$$

File : molecules-04-M113-s001.mol

 21 22  0  0  0  0  0  0  0  0999 V2000
   -2.6146   -0.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6146    0.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3125   -1.6615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3125    1.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3021   -1.6615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3021   -3.1979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6146   -0.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9323   -1.6615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2292   -0.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2292    0.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9323    1.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6146    0.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9271    1.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9271   -1.6615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9531    1.7969    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -5.2240    0.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2240   -0.9115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4115    3.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4375    1.5677    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  2  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
  2 15  1  0  0  0  0
  1 16  1  0  0  0  0
  5 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
M  CHG  2  17   1  21  -1
M  END
>  <MOL_ID>
molecules-04-M113-s001

>  <DOI>
10.3390/M113

$$$$

File : molecules-04-M113-s001-mod.mol

 21 22  0  0  0  0  0  0  0  0999 V2000
    0.1806    1.3452   -0.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5149    0.1219   -1.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0371    1.9352    0.4361 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2208    1.3086    0.7786 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5530    0.0932    0.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7030   -0.5008   -0.7047 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1513    1.9519    1.7742 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8815    3.3536    1.8417 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9394    1.3337    3.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8318    0.3922    3.6098 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374   -0.1749    4.8554 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5509    0.1997    5.6235 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6589    1.1418    5.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8557    1.7121    3.9024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3226   -0.4613   -1.9512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9816    1.9630   -0.8217 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8215   -0.5733    0.5796 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0855   -1.7167   -2.4984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2596    3.2161   -0.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8584   -1.7840    0.7084 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8286    0.0887    0.7556 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  2  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
  2 15  1  0  0  0  0
  1 16  1  0  0  0  0
  5 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
M  CHG  2  17   1  21  -1
M  END
>  <MOL_ID>
molecules-04-M113-s001-mod

>  <DOI>
10.3390/M113

$$$$

File : molecules-04-M112-s001.mol

 16 16  0  0  0  0  0  0  0  0999 V2000
   -1.9688   -0.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9688    0.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6563   -1.6615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6458   -0.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6458    0.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6563    1.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9583   -1.6615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9583   -3.1979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2760   -0.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2708    1.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2708   -1.6615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5990    1.7969    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.2708    2.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2708   -3.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0573    3.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0833    1.5677    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  2  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  2 10  1  0  0  0  0
  1 11  1  0  0  0  0
  5 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
M  CHG  2  12   1  16  -1
M  END
>  <MOL_ID>
molecules-04-M112-s001

>  <DOI>
10.3390/M112

$$$$

File : molecules-04-M112-s001-mod.mol

 16 16  0  0  0  0  0  0  0  0999 V2000
   -0.0381    1.3358   -0.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0283   -0.0455    0.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1281    2.0835   -0.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3541    1.4570   -0.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4201    0.0847    0.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2604   -0.6672    0.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6215    2.2718   -0.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3788    3.5037   -0.7483 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0767    2.5627    1.3655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1135   -0.7837    0.0530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2447    1.9499   -0.2591 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7352   -0.5810    0.2527 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.9690   -2.1962    0.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2363    3.3704   -0.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8028   -1.7969    0.2760 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7500    0.0870    0.3392 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  2  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  2 10  1  0  0  0  0
  1 11  1  0  0  0  0
  5 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
M  CHG  2  12   1  16  -1
M  END
>  <MOL_ID>
molecules-04-M112-s001-mod

>  <DOI>
10.3390/M112

$$$$

File : molecules-04-M111-s001.mol

 16 16  0  0  0  0  0  0  0  0999 V2000
   -1.2969    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2969   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0052   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3021   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3021    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0052    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5990   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5990   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9010   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5938    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8958    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5938   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5938   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5990    1.5000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.9010    0.7500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.5990    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
M  CHG  2  14   1  15  -1
M  END
>  <MOL_ID>
molecules-04-M111-s001

>  <DOI>
10.3390/M111

$$$$

File : molecules-04-M111-s001-mod.mol

 16 16  0  0  0  0  0  0  0  0999 V2000
   -0.0470    1.3740   -0.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0020   -0.0197   -0.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2147   -0.6715   -0.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4021    0.0700   -0.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3484    1.4686   -0.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1304    2.1104   -0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6999   -0.6174   -0.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1346   -1.0914    0.9669 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4917   -0.7337   -1.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2449    2.0125   -0.0679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2187    3.4407   -0.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1572   -0.7365    0.0076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0367   -2.1600    0.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6007    2.2569   -0.1354 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.5565    3.4730   -0.0837 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.6753    1.6895   -0.2177 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
M  CHG  2  14   1  15  -1
M  END
>  <MOL_ID>
molecules-04-M111-s001-mod

>  <DOI>
10.3390/M111

$$$$

File : molecules-04-M110-s001.mol

 21 22  0  0  0  0  0  0  0  0999 V2000
   -2.5156   -0.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5156    0.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2448   -1.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0156   -0.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0156    0.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2448    1.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2865   -1.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2865   -3.1146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5469   -0.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8177   -1.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0885   -0.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0885    0.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8177    1.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5469    0.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7865    1.3698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7865   -1.6146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9375    1.7188    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -5.0833    0.6198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0833   -0.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3906    3.1146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2135    1.8542    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  2  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
  2 15  1  0  0  0  0
  1 16  1  0  0  0  0
  5 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
M  CHG  2  17   1  21  -1
M  END
>  <MOL_ID>
molecules-04-M110-s001

>  <DOI>
10.3390/M110

$$$$

File : molecules-04-M110-s001-mod.mol

 21 22  0  0  0  0  0  0  0  0999 V2000
    0.1682    0.9057   -0.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4486   -0.4404   -0.5408 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1874    1.7758    0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4998    1.3036    0.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7736   -0.0474   -0.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7519   -0.9095   -0.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5924    2.2284    0.4827 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0280    3.0021   -0.3480 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1580    2.2147    1.8480 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2677    3.0049    2.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7901    2.9877    3.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2175    2.1894    4.4067 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1178    1.4040    4.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5816    1.4159    2.8381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5550   -1.2945   -0.8677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1083    1.3627   -0.4144 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1614   -0.5509    0.0004 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.1975   -2.6597   -1.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3229    2.7528   -0.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3857   -1.7440   -0.0983 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0790    0.2278    0.1875 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  2  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
  2 15  1  0  0  0  0
  1 16  1  0  0  0  0
  5 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
M  CHG  2  17   1  21  -1
M  END
>  <MOL_ID>
molecules-04-M110-s001-mod

>  <DOI>
10.3390/M110

$$$$

File : molecules-04-M109-s001.mol

 19 21  0  0  0  0  0  0  0  0999 V2000
   -2.2604   -0.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5781   -0.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9479   -0.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6875    1.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2396    1.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9583    0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0000   -0.8333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4792   -0.8333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4323    0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7135    1.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7135    1.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4948    0.1198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9688    0.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5625   -1.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1146   -1.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9427   -0.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490    1.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8125    1.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4948   -0.4740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  3 11  2  0  0  0  0
  6 12  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
  9 13  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-04-M109-s001

>  <DOI>
10.3390/M109

$$$$

File : molecules-04-M109-s001-mod.mol

 19 21  0  0  0  0  0  0  0  0999 V2000
   -0.0167    1.3771    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1923    2.0971    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1515   -0.8131   -0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7308   -2.1117   -0.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6743   -2.0961   -0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0844   -0.8139    0.0139 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4318    1.5630   -0.0132 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3441    2.5513   -0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6826    3.7602   -0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3162    3.4781    0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3987   -3.0769   -0.0015 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8084    2.3712   -0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3576    1.0863   -0.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7272    0.9258   -0.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5571    2.0332   -0.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0203    3.3087   -0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6526    3.4847   -0.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0527    1.8493   -0.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  3 11  2  0  0  0  0
  6 12  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
  9 13  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-04-M109-s001-mod

>  <DOI>
10.3390/M109

$$$$

File : molecules-04-M107-s001.mol

 19 20  0  0  0  0  0  0  0  0999 V2000
   -3.8906    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5938    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2969    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3021    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5938    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5990    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8958   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8958   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1927   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4896   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4896   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1927    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1875    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4844    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4844   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1875   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8906   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  2  7  2  0  0  0  0
  5  8  3  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
  1 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
  1 19  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-04-M107-s001

>  <DOI>
10.3390/M107

$$$$

File : molecules-04-M107-s001-mod.mol

 19 20  0  0  0  0  0  0  0  0999 V2000
   -0.0180    1.4735    0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1558   -0.6938    0.0094 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1375   -2.0414    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3678   -2.7742    0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0758   -2.6353   -0.0114 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0626   -0.5973   -0.0113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3764   -3.3750    0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6067   -4.1078    0.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5919   -5.5062    0.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7808   -6.2046    0.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9865   -5.5253    0.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0095   -4.1415    0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8292   -3.4287    0.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1796    2.1911    0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1538    3.5703    0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0555    4.2425    0.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2461    3.5376    0.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2346    2.1582    0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  2  7  2  0  0  0  0
  5  8  3  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
  1 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
  1 19  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-04-M107-s001-mod

>  <DOI>
10.3390/M107

$$$$

File : molecules-04-M108-s001.mol

 17 18  0  0  0  0  0  0  0  0999 V2000
   -1.5104    1.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0208    1.4844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6615    0.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6771   -0.8906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3438   -0.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2708    0.0260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0521   -1.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333   -0.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6250   -1.0469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8646   -0.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8646    1.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5417    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2813    1.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5417   -2.6042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1927    1.9219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7917   -3.4219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2760    3.4219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  3  6  2  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9  8  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-04-M108-s001

>  <DOI>
10.3390/M108

$$$$

File : molecules-04-M108-s001-mod.mol

 17 18  0  0  0  0  0  0  0  0999 V2000
    0.2688    1.6170   -1.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3117    0.2981   -1.6609 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4763   -0.2447   -1.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1162    0.7331   -0.4184 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4098    1.8838   -0.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8428   -1.4035   -1.1777 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7456    3.0909    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8108    4.2139   -0.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2950    5.5322   -0.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4005    6.5850   -0.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9650    6.3368   -0.2289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4417    5.0319   -0.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5723    3.9821   -0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6308    5.7690   -0.1916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8402    7.3715   -0.3019 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0467    7.1326   -0.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2317    7.0472   -0.2771 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  3  6  2  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9  8  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-04-M108-s001-mod

>  <DOI>
10.3390/M108

$$$$

File : molecules-04-M106-s001.mol

 16 16  0  0  0  0  0  0  0  0999 V2000
    3.8958    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5990    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2969    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2969    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5990    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5938    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8906   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8906   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1875   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4844   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4844   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1875    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1927    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4896    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  2  7  2  0  0  0  0
  5  8  3  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
  1 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-04-M106-s001

>  <DOI>
10.3390/M106

$$$$

File : molecules-04-M106-s001-mod.mol

 16 16  0  0  0  0  0  0  0  0999 V2000
   -0.0162    1.3418    0.0094 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1558   -0.6938    0.0094 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1375   -2.0414    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3678   -2.7742    0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0758   -2.6353   -0.0114 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0622   -0.5970   -0.0113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3764   -3.3750    0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6067   -4.1078    0.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5919   -5.5062    0.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7808   -6.2046    0.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9866   -5.5253    0.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0095   -4.1415    0.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8292   -3.4287    0.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2684    2.0186    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0474    3.5325    0.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  2  7  2  0  0  0  0
  5  8  3  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
  1 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-04-M106-s001-mod

>  <DOI>
10.3390/M106

$$$$

File : molecules-04-M105-s001.mol

 21 24  0  0  0  0  0  0  0  0999 V2000
   -5.7760    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7760   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4792   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1875   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1875    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4792    1.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8906   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6979   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9896   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9896    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6979    1.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6979   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6979    2.9948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4115   -1.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2813    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4115    1.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8802    2.6198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8802   -2.6354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7813    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
  5  9  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  2  0  0  0  0
 16 20  2  0  0  0  0
 17 21  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-04-M105-s001

>  <DOI>
10.3390/M105

$$$$

File : molecules-04-M105-s001-mod.mol

 21 24  0  0  0  0  0  0  0  0999 V2000
   -0.0167    1.3825    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1975   -0.6897   -0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4012    0.0089   -0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3800    1.4127   -0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1642    2.0927    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7190   -0.4065   -0.0337 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5663    0.6822   -0.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7869    1.8504   -0.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9592    0.7798   -0.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5625    2.0231   -0.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7740    3.1986   -0.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3945    3.1069   -0.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8032   -0.4686   -0.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5519    4.3562   -0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9663    2.4822   -0.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9777    3.8270   -0.0502 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7280    4.3239   -0.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4339    5.5027   -0.0285 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9467    1.7650   -0.0692 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1112    4.5893   -0.0564 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
  5  9  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  2  0  0  0  0
 16 20  2  0  0  0  0
 17 21  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-04-M105-s001-mod

>  <DOI>
10.3390/M105

$$$$

File : molecules-04-M104-s001.mol

 18 18  0  0  0  0  0  0  0  0999 V2000
    0.6302    1.7344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8698    1.7344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3333    0.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1250   -0.5729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0781    0.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5156    2.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1250   -2.0729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4219   -2.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4219   -4.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7500    2.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9115    4.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0052    2.7813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8125    3.6927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1406    4.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2396    2.7813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8125    4.0104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3125    3.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3125    4.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  6  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  2 10  1  1  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 13 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-04-M104-s001

>  <DOI>
10.3390/M104

$$$$

File : molecules-04-M104-s001-mod.mol

 18 18  0  0  0  0  0  0  0  0999 V2000
    0.1033    1.2988   -0.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0147   -0.1785    0.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0939   -0.3343    1.2025 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1288    0.4822    0.6134 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4726    1.6572    0.1075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2098    1.4401   -1.6426 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0920    0.8455    1.6045 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5495    1.5906    2.6966 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6640    1.9231    3.6907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3463   -0.4290    0.9940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1844    2.9198   -2.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8385    0.6806   -2.4581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5052    0.8995   -1.9106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4585   -1.9104    1.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4122    0.4170    2.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4239   -0.0695    0.1270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8970    0.9821   -3.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7193   -0.2661    0.6974 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  2 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 13 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-04-M104-s001-mod

>  <DOI>
10.3390/M104

$$$$

File : molecules-04-M103-s001.mol

 14 14  0  0  0  0  0  0  0  0999 V2000
   -0.8438   -0.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0938   -1.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4010   -1.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1458   -0.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4010    0.6302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0938    0.6302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458   -0.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3438   -0.6563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0938    0.6302    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8438    1.9427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7969    1.3906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3906   -0.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3958    0.6302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3958   -1.9427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
  7 13  2  0  0  0  0
  7 14  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-04-M103-s001

>  <DOI>
10.3390/M103

$$$$

File : molecules-04-M103-s001-mod.mol

 14 14  0  0  0  0  0  0  0  0999 V2000
   -0.0168    1.3859    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2025   -0.6781   -0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4035    0.0373   -0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3800    1.4350   -0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1752    2.1012    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6916   -0.6805   -0.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2021    2.0464    0.0188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7672    2.3572    1.4940 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1121    0.9724    2.2394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7437    3.0932    2.2695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2772    3.3705    1.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7100   -1.8954   -0.0412 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8481    0.0109   -0.0427 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
  7 13  2  0  0  0  0
  7 14  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-04-M103-s001-mod

>  <DOI>
10.3390/M103

$$$$

File : molecules-04-M102-s001.mol

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.1323   -0.1052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8667   -1.6990    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.4656   -2.6156    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    3.8198   -0.8031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2677   -2.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4031   -3.6781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5229   -3.6781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4031   -1.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0552   -1.9542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1125   -0.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7375    0.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2844    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7729   -0.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8198    0.6969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1167    1.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1167    2.9469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8198    3.6969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5229    2.9469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5229    1.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7677   -2.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5177   -4.1521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0177   -4.1521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7677   -2.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0177   -1.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5177   -1.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
  5 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-04-M102-s001

>  <DOI>
10.3390/M102

$$$$

File : molecules-04-M102-s001-mod.mol

 25 27  0  0  0  0  0  0  0  0999 V2000
   -0.6971   -0.4940    0.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4682    0.5711    0.0764 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.3291    0.8009    0.1640 S   0  0  3  0  0  0  0  0  0  0  0  0
   -1.0083    1.2498   -1.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1227    1.1939    1.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8340    1.2624   -1.0815 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6918    1.4361    1.3822 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9741   -0.8317    0.3163 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1851   -1.5998   -0.8135 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6911   -2.8806   -0.6939 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9865   -3.3933    0.5554 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7763   -2.6249    1.6851 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2744   -1.3425    1.5653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5174    0.5106   -2.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1043   -0.6865   -2.7673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6540   -1.3645   -3.8846 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3830   -0.8453   -4.6369 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9693    0.3523   -4.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5161    1.0325   -3.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7537    0.3928    2.5332 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2377    0.8459    3.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5762    0.1111    4.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0771   -1.0766    4.7752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0692   -1.5292    3.9257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4107   -0.7922    2.8071 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
  5 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-04-M102-s001-mod

>  <DOI>
10.3390/M102

$$$$

File : molecules-04-M101-s001.mol

 25 27  0  0  0  0  0  0  0  0999 V2000
   -0.6927    0.1198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0417   -1.4740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3594   -2.3906    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948   -0.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4427   -2.6302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4219   -3.4531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3021   -3.4531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4219   -1.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8802   -1.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9375   -0.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5625    0.7813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1094    1.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0521    0.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948    0.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2917    1.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2917    3.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948    3.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3021    3.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3021    1.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9427   -2.6302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6927   -3.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927   -3.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9427   -2.6302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927   -1.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6927   -1.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
  5 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-04-M101-s001

>  <DOI>
10.3390/M101

$$$$

File : molecules-04-M101-s001-mod.mol

 25 27  0  0  0  0  0  0  0  0999 V2000
   -0.6971   -0.4940    0.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4682    0.5711    0.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3291    0.8009    0.1640 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0083    1.2498   -1.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1227    1.1939    1.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8340    1.2624   -1.0815 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6918    1.4361    1.3822 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9741   -0.8317    0.3163 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1851   -1.5998   -0.8135 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6911   -2.8806   -0.6939 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9865   -3.3933    0.5554 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7763   -2.6249    1.6851 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2744   -1.3425    1.5653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5174    0.5106   -2.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1043   -0.6865   -2.7673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6540   -1.3645   -3.8846 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3830   -0.8453   -4.6369 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9693    0.3523   -4.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5161    1.0325   -3.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7537    0.3928    2.5332 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2377    0.8459    3.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5762    0.1111    4.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0771   -1.0766    4.7752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0692   -1.5292    3.9257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4107   -0.7922    2.8071 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
  5 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-04-M101-s001-mod

>  <DOI>
10.3390/M101

$$$$

File : molecules-04-M100-s001.mol

 28 30  0  0  0  0  0  0  0  0999 V2000
   -2.0156    1.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5208   -0.7240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0052   -1.7135    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0573    0.6406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8802   -1.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9583    2.1719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4688    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8542    2.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0677   -2.7760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0677   -0.6510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6302   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0156   -4.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9583   -5.5990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4948   -5.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8802   -3.7656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1771   -2.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0573    2.5938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2396    3.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2396    4.8438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0573    5.5938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3542    4.8438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3542    3.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0677   -1.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8177   -2.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3177   -2.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0677   -1.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3177   -0.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8177   -0.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  9  2  0  0  0  0
  3 10  2  0  0  0  0
  3 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
  4 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
  5 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-04-M100-s001

>  <DOI>
10.3390/M100

$$$$

File : molecules-04-M100-s001-mod.mol

 28 30  0  0  0  0  0  0  0  0999 V2000
    0.1166    1.6018    0.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0024    0.1043    0.3062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4137   -0.3073   -0.7566 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2799   -0.4619   -0.3070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2152   -0.5028    1.6944 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1969    2.1324    0.3199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9785    2.3468    0.6441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7890    3.7826    0.7483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3316   -1.6567   -1.1942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6177    0.2139   -0.2106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1539    0.6404   -2.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5655    0.0568   -3.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3616    0.8003   -4.4729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7465    2.1273   -4.5140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3357    2.7107   -3.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5435    1.9660   -2.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2400   -1.9674   -0.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8347   -2.6876   -1.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7980   -4.0686   -1.3132 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1671   -4.7294   -0.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5733   -4.0092    0.9514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6141   -2.6284    0.9012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    0.1445    2.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6696   -0.3944    2.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7644    0.1994    2.7728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5983    1.3319    3.5479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3373    1.8703    3.7237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2419    1.2740    3.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  9  2  0  0  0  0
  3 10  2  0  0  0  0
  3 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
  4 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
  5 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-04-M100-s001-mod

>  <DOI>
10.3390/M100

$$$$

File : molecules-04-M99-s001.mol

 30 30  0  0  0  0  0  0  0  0999 V2000
   -4.0052    0.8594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3281   -1.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9948   -1.9635    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3177    0.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8698   -1.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9427    1.9219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4531    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8438    2.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0521   -3.0260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0521   -0.9063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6146   -3.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0052   -4.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9427   -5.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4948   -5.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1042   -4.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1667   -2.9531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8750    6.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8750    4.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5781    3.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5781    2.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2760    1.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2760    0.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0208   -0.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0573   -6.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5573   -6.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8073   -4.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3073   -4.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5781   -3.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0573   -3.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9219   -1.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  9  2  0  0  0  0
  3 10  2  0  0  0  0
  3 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
  4 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
  5 30  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-04-M99-s001

>  <DOI>
10.3390/M99

$$$$

File : molecules-04-M99-s001-mod.mol

 30 30  0  0  0  0  0  0  0  0999 V2000
   -0.0184    1.5028    0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7203   -0.5854   -0.0175 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7002   -0.5305    1.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7241   -0.5171   -1.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0197    2.1211    0.0037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1898    2.1580    0.0194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1335    3.6089    0.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3380   -0.2740   -1.2588 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3616   -0.2873    1.2150 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5899   -2.3425   -0.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5273   -3.0254   -1.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4249   -4.4039   -1.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856   -5.0996   -0.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4491   -4.4169    1.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5558   -3.0387    1.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2130    0.3384    9.9878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8615   -0.2737    8.7445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1592    0.2528    7.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8078   -0.3593    6.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1055    0.1672    4.9949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7540   -0.4449    3.7516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0517    0.0815    2.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4036    0.4456   -9.9735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0283   -0.1799   -8.7248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3022    0.3332   -7.4796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9269   -0.2923   -6.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2008    0.2208   -4.9858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8255   -0.4047   -3.7370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0993    0.1083   -2.4919 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  9  2  0  0  0  0
  3 10  2  0  0  0  0
  3 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
  4 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
  5 30  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-04-M99-s001-mod

>  <DOI>
10.3390/M99

$$$$

File : molecules-04-M98-s001.mol

 26 27  0  0  0  0  0  0  0  0999 V2000
    3.0208   -3.2764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8482   -3.2776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2589   -2.5622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8477   -1.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0172   -1.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6059   -2.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0923   -2.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5002   -3.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3286   -3.2808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7462   -2.5617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3253   -1.8448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4983   -1.8478    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2591   -1.1301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0817   -3.9978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0917   -1.1292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8456   -0.4120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2500   -3.9917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4948   -4.7185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3208   -4.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7350   -5.4344    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2571    0.3072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0863    0.3083    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4998   -0.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4979    1.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3223   -6.1487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5600   -5.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4 13  1  0  0  0  0
  1  2  2  0  0  0  0
  8 14  1  0  0  0  0
  3  7  1  0  0  0  0
 13 15  2  0  0  0  0
  3  4  2  0  0  0  0
 13 16  1  0  0  0  0
  7  8  2  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
  8  9  1  0  0  0  0
 18 19  1  0  0  0  0
  4  5  1  0  0  0  0
 19 20  1  0  0  0  0
  9 10  2  0  0  0  0
  2  3  1  0  0  0  0
 16 21  1  0  0  0  0
 10 11  1  0  0  0  0
 21 22  1  0  0  0  0
  5  6  2  0  0  0  0
 22 23  1  0  0  0  0
 11 12  2  0  0  0  0
 22 24  1  0  0  0  0
 12  7  1  0  0  0  0
 20 25  1  0  0  0  0
  6  1  1  0  0  0  0
 20 26  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-04-M98-s001

>  <DOI>
10.3390/M98

$$$$

File : molecules-04-M98-s001-mod.mol

 26 27  0  0  0  0  0  0  0  0999 V2000
    0.8234    1.0268   -1.9204 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9621   -0.2593   -1.6729 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2536   -0.7095   -0.4608 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4248    0.1877    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2817    1.5586    0.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9769    1.9714   -0.9188 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3993   -2.1659   -0.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2613   -2.9505    0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4241   -4.3238    0.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7031   -4.8501    0.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7757   -4.0124   -0.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6011   -2.7231   -0.2743 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7490   -0.3075    1.9606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0807   -2.3368    0.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8300   -1.5019    2.1669 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9551    0.5653    2.9660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2004   -1.1312   -0.0182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1726   -3.1139    0.2084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4594   -2.4423    0.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5721   -3.4801    0.4045 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.2697    0.0074    4.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4686    1.1427    5.2754 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.6767    0.5550    6.6727 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6965    1.9653    4.8801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9157   -2.7664    0.5670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6170   -4.3756   -0.8353 C   0  0  0  0  0  0  0  0  0  0  0  0
  4 13  1  0  0  0  0
  1  2  2  0  0  0  0
  8 14  1  0  0  0  0
  3  7  1  0  0  0  0
 13 15  2  0  0  0  0
  3  4  2  0  0  0  0
 13 16  1  0  0  0  0
  7  8  2  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
  8  9  1  0  0  0  0
 18 19  1  0  0  0  0
  4  5  1  0  0  0  0
 19 20  1  0  0  0  0
  9 10  2  0  0  0  0
  2  3  1  0  0  0  0
 16 21  1  0  0  0  0
 10 11  1  0  0  0  0
 21 22  1  0  0  0  0
  5  6  2  0  0  0  0
 22 23  1  0  0  0  0
 11 12  2  0  0  0  0
 22 24  1  0  0  0  0
 12  7  1  0  0  0  0
 20 25  1  0  0  0  0
  6  1  1  0  0  0  0
 20 26  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-04-M98-s001-mod

>  <DOI>
10.3390/M98

$$$$

File : molecules-04-M97-s001.mol

 24 25  0  0  0  0  0  0  0  0999 V2000
    1.1624   -1.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9898   -1.0109    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4006   -0.2955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9893    0.4173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1588    0.4145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7476   -0.2973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2339   -0.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6418   -1.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4702   -1.0141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8879   -0.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4670    0.4219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6399    0.4189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4007    1.1366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2234   -1.7312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2333    1.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9873    1.8547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3917   -1.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6365   -2.4519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4625   -2.4500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8766   -3.1677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8734   -1.7304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3988    2.5739    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.2280    2.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9853    3.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  6  1  1  0  0  0  0
  4 13  1  0  0  0  0
  1  2  2  0  0  0  0
  8 14  1  0  0  0  0
  3  7  1  0  0  0  0
 13 15  2  0  0  0  0
  3  4  2  0  0  0  0
 13 16  1  0  0  0  0
  7  8  2  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
  8  9  1  0  0  0  0
 18 19  1  0  0  0  0
  4  5  1  0  0  0  0
 19 20  1  0  0  0  0
  9 10  2  0  0  0  0
 19 21  1  0  0  0  0
  2  3  1  0  0  0  0
 16 22  1  0  0  0  0
 10 11  1  0  0  0  0
 22 23  1  0  0  0  0
  5  6  2  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-04-M97-s001

>  <DOI>
10.3390/M97

$$$$

File : molecules-04-M97-s001-mod.mol

 24 25  0  0  0  0  0  0  0  0999 V2000
    0.7169    0.8075    1.9230 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8767    1.3742    1.6615 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3892    1.3835    0.4391 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6975    0.7800   -0.6259 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4633    0.1722   -0.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0229    0.1925    0.9263 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6976    2.0337    0.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7579    3.4197   -0.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0058    4.0121   -0.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1292    3.2038   -0.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9894    1.8452   -0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8058    1.3065    0.1959 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2625    0.7879   -1.9897 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5272    4.2351   -0.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3057    1.3695   -2.2117 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6212    0.1500   -2.9883 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4420    3.6974    0.0567 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6075    5.5755   -0.1485 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3569    6.3133   -0.1456 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.9879    6.6857    1.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5144    7.5872   -0.9781 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2347    0.1995   -4.3034 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.1853   -0.9880   -4.4677 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1464    0.1339   -5.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  6  1  1  0  0  0  0
  4 13  1  0  0  0  0
  1  2  2  0  0  0  0
  8 14  1  0  0  0  0
  3  7  1  0  0  0  0
 13 15  2  0  0  0  0
  3  4  2  0  0  0  0
 13 16  1  0  0  0  0
  7  8  2  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
  8  9  1  0  0  0  0
 18 19  1  0  0  0  0
  4  5  1  0  0  0  0
 19 20  1  0  0  0  0
  9 10  2  0  0  0  0
 19 21  1  0  0  0  0
  2  3  1  0  0  0  0
 16 22  1  0  0  0  0
 10 11  1  0  0  0  0
 22 23  1  0  0  0  0
  5  6  2  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-04-M97-s001-mod

>  <DOI>
10.3390/M97

$$$$

File : molecules-04-M96-s001.mol

 63 72  0  0  0  0  0  0  0  0999 V2000
   -0.8375   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -0.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2000   -1.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5333   -1.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4250    1.5333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1083    1.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3583   -0.1500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9875   -0.0458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8375    0.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5917   -1.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2167   -1.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7625    1.0583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8708   -1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2042    1.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6708    1.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6125   -0.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2500   -0.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4667   -2.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2792   -2.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1708    2.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3583    2.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6125    0.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2500    0.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1167   -2.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8125   -1.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7542    1.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2667    1.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1000    2.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0333    1.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5250    2.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9083   -1.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8750   -2.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5375    1.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6208   -2.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5792   -1.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4125   -3.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4458   -2.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6917    3.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0875    2.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0750    3.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1708   -2.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000   -3.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6375    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9833   -3.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2042   -3.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4583    2.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8583    3.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4136    3.5944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1992    3.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4042    2.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5125    2.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2417    1.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8125    1.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4528    0.6203    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2583    0.6208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0417   -0.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2500   -0.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6768   -1.3891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8846   -2.1551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6641   -2.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2357   -1.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0207   -1.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 16 10  1  0  0  0  0
 17  1  1  0  0  0  0
 18  2  1  0  0  0  0
 19  3  2  0  0  0  0
 20 19  1  0  0  0  0
 21 22  2  0  0  0  0
 22  6  1  0  0  0  0
 23 17  2  0  0  0  0
 24 18  2  0  0  0  0
 25 11  1  0  0  0  0
 26 12  1  0  0  0  0
 27 15  1  0  0  0  0
 28 16  1  0  0  0  0
 29 28  2  0  0  0  0
 30 28  1  0  0  0  0
 31 27  1  0  0  0  0
 32 25  2  0  0  0  0
 33 25  1  0  0  0  0
 34 27  2  0  0  0  0
 35 26  2  0  0  0  0
 36 26  1  0  0  0  0
 37 33  2  0  0  0  0
 38 32  1  0  0  0  0
 39 29  1  0  0  0  0
 40 34  1  0  0  0  0
 41 31  2  0  0  0  0
 42 36  2  0  0  0  0
 43 35  1  0  0  0  0
 44 30  2  0  0  0  0
 45 42  1  0  0  0  0
 46 37  1  0  0  0  0
 47 44  1  0  0  0  0
 48 40  2  0  0  0  0
 10 23  1  0  0  0  0
  4 20  2  0  0  0  0
 46 38  2  0  0  0  0
  5 21  1  0  0  0  0
 47 39  2  0  0  0  0
  9 15  1  0  0  0  0
  9 24  1  0  0  0  0
 45 43  2  0  0  0  0
 48 41  1  0  0  0  0
 48 49  1  0  0  0  0
  2 12  2  0  0  0  0
 49 50  1  0  0  0  0
  3 11  1  0  0  0  0
 50 51  1  0  0  0  0
  4 14  1  0  0  0  0
 51 52  1  0  0  0  0
  5 13  1  0  0  0  0
  6 16  2  0  0  0  0
 53 54  2  0  0  0  0
  7  1  1  0  0  0  0
 53 55  1  0  0  0  0
  8  2  1  0  0  0  0
 55 56  1  0  0  0  0
  9  8  2  0  0  0  0
 55 57  1  1  0  0  0
 10  7  2  0  0  0  0
 57 58  1  0  0  0  0
 11  1  2  0  0  0  0
 58 59  2  0  0  0  0
 12  4  1  0  0  0  0
 59 60  1  0  0  0  0
 13  6  1  0  0  0  0
 60 61  2  0  0  0  0
 14  3  1  0  0  0  0
 61 62  1  0  0  0  0
 15  5  2  0  0  0  0
 62 63  2  0  0  0  0
 63 58  1  0  0  0  0
 52 53  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-04-M96-s001

>  <DOI>
10.3390/M96

$$$$

File : molecules-04-M96-s001-mod.mol

 63 72  0  0  0  0  0  0  0  0999 V2000
   -0.0172    1.4181    0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5945    6.7363    1.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1772    3.5889    0.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5475    5.6748    0.6516 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8454    4.1198    0.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2111    2.0341   -0.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2442    1.8514    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4264    5.7498    0.9063 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6885    6.1375    1.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0706    0.8107   -0.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1948    2.1969   -0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1953    6.7879    1.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7752    3.2596    0.2767 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1094    4.3775    0.5227 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8696    5.4442    0.7733 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4718    0.8469   -0.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3623    7.7861    1.8196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2988    4.4172    0.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9105    5.7030    0.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9640    3.4358   -0.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5753    2.1493   -0.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2986   -0.3802   -0.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6597    7.4126    1.7400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4976    1.5209   -0.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5112    8.0607    1.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1720    6.1314    0.9137 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1980   -0.4095   -0.5907 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2309   -1.4415    0.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8488   -0.5709   -1.8170 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4686    7.2421    0.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9778    0.6137    0.7352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2541    1.7922   -1.3566 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1083    5.6760    1.8475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2610    9.1876    0.5614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4353    8.1388    2.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4649    1.1595   -1.5442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1905   -0.0114    0.5342 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9090   -2.6082    0.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3195    6.3189    1.9747 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6825    7.8785    0.2515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0893    9.3267    2.6454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9227   10.3687    0.8236 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5228   -1.7432   -2.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8326   10.4400    1.8641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9315    0.2579   -0.6034 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5563   -2.7584   -1.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6121    7.4188    1.1769 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8077    8.0495    1.3058 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0435    9.1731    0.4548 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4318    9.7482    0.7425 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4444    8.7727    0.3803 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7256    9.1242    0.5722 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9920   10.2111    1.0279 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8316    8.1633    0.2194 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.0901    8.9034    0.0576 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9869    7.1314    1.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0069    6.0993    0.9318 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3418    6.2892    1.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2774    5.3425    0.8637 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8781    4.2055    0.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5431    4.0152   -0.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6069    4.9599    0.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
 16 10  1  0  0  0  0
 17  1  1  0  0  0  0
 18  2  1  0  0  0  0
 19  3  2  0  0  0  0
 20 19  1  0  0  0  0
 21 22  2  0  0  0  0
 22  6  1  0  0  0  0
 23 17  2  0  0  0  0
 24 18  2  0  0  0  0
 25 11  1  0  0  0  0
 26 12  1  0  0  0  0
 27 15  1  0  0  0  0
 28 16  1  0  0  0  0
 29 28  2  0  0  0  0
 30 28  1  0  0  0  0
 31 27  1  0  0  0  0
 32 25  2  0  0  0  0
 33 25  1  0  0  0  0
 34 27  2  0  0  0  0
 35 26  2  0  0  0  0
 36 26  1  0  0  0  0
 37 33  2  0  0  0  0
 38 32  1  0  0  0  0
 39 29  1  0  0  0  0
 40 34  1  0  0  0  0
 41 31  2  0  0  0  0
 42 36  2  0  0  0  0
 43 35  1  0  0  0  0
 44 30  2  0  0  0  0
 45 42  1  0  0  0  0
 46 37  1  0  0  0  0
 47 44  1  0  0  0  0
 48 40  2  0  0  0  0
 10 23  1  0  0  0  0
  4 20  2  0  0  0  0
 46 38  2  0  0  0  0
  5 21  1  0  0  0  0
 47 39  2  0  0  0  0
  9 15  1  0  0  0  0
  9 24  1  0  0  0  0
 45 43  2  0  0  0  0
 48 41  1  0  0  0  0
 48 49  1  0  0  0  0
  2 12  2  0  0  0  0
 49 50  1  0  0  0  0
  3 11  1  0  0  0  0
 50 51  1  0  0  0  0
  4 14  1  0  0  0  0
 51 52  1  0  0  0  0
  5 13  1  0  0  0  0
  6 16  2  0  0  0  0
 53 54  2  0  0  0  0
  7  1  1  0  0  0  0
 53 55  1  0  0  0  0
  8  2  1  0  0  0  0
 55 56  1  0  0  0  0
  9  8  2  0  0  0  0
 55 57  1  0  0  0  0
 10  7  2  0  0  0  0
 57 58  1  0  0  0  0
 11  1  2  0  0  0  0
 58 59  2  0  0  0  0
 12  4  1  0  0  0  0
 59 60  1  0  0  0  0
 13  6  1  0  0  0  0
 60 61  2  0  0  0  0
 14  3  1  0  0  0  0
 61 62  1  0  0  0  0
 15  5  2  0  0  0  0
 62 63  2  0  0  0  0
 63 58  1  0  0  0  0
 52 53  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-04-M96-s001-mod

>  <DOI>
10.3390/M96

$$$$

File : molecules-04-M94-s001.mol

 50 55  0  0  0  0  0  0  0  0999 V2000
   -0.4875   -1.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4875   -1.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2245   -2.3208    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2245   -0.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9365   -1.0875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9376   -1.9125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6486   -2.3218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3632   -1.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6465   -0.6718    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3641   -1.0863    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.0779   -0.6745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0804    0.1536    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.3628    0.5681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6428    0.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0750   -1.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7917   -0.2583    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.9292   -0.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2167   -3.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4958   -2.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6417   -1.4958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9333   -2.7333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6333   -3.5292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6250   -3.8583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4208   -3.6417    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2167   -3.8542    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.1333   -3.2250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7167   -3.8083    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8000   -4.4375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5958   -4.2208    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4292   -3.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2542   -3.3917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3917   -4.0042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5958   -4.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2125   -4.6792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4167   -2.8167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5875   -0.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000   -1.2667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9542    0.5625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5667    0.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3625    0.7375    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.2792    1.3667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8625    0.7833    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9458    0.1542    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7417    0.3708    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5750    1.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4000    1.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5375    0.5875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7417   -0.0583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7042    0.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5625    1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  1  0  0  0  0
  1  2  1  0  0  0  0
 24 25  1  0  0  0  0
  1  4  1  0  0  0  0
 24 26  1  0  0  0  0
  9 14  1  0  0  0  0
 26 27  1  0  0  0  0
 11 10  1  6  0  0  0
 25 28  1  0  0  0  0
 11 12  1  6  0  0  0
 28 29  1  0  0  0  0
 27 29  1  0  0  0  0
 12 13  1  0  0  0  0
 27 30  1  1  0  0  0
 13 14  1  0  0  0  0
 30 31  1  0  0  0  0
  2  3  1  0  0  0  0
 29 32  1  1  0  0  0
 10 15  1  0  0  0  0
 28 33  1  1  0  0  0
  5  9  1  0  0  0  0
 25 34  1  0  0  0  0
 12 16  1  0  0  0  0
 24 35  1  1  0  0  0
 16 15  1  0  0  0  0
 16 36  1  0  0  0  0
  6  7  1  0  0  0  0
 36 37  1  0  0  0  0
  5 17  1  6  0  0  0
 38 16  1  6  0  0  0
  7  8  1  0  0  0  0
 18  3  1  6  0  0  0
 39 40  1  0  0  0  0
  8 10  1  0  0  0  0
 39 41  1  0  0  0  0
  3 19  1  1  0  0  0
 41 42  1  0  0  0  0
  9 10  1  0  0  0  0
 40 43  1  0  0  0  0
  9 20  1  1  0  0  0
 43 44  1  0  0  0  0
 42 44  1  0  0  0  0
  3  6  1  0  0  0  0
 42 45  1  1  0  0  0
  6 21  1  1  0  0  0
 45 46  1  0  0  0  0
  5  4  1  0  0  0  0
 44 47  1  1  0  0  0
 18 22  2  0  0  0  0
 43 48  1  1  0  0  0
  5  6  1  0  0  0  0
 40 49  1  0  0  0  0
 18 23  1  0  0  0  0
 39 50  1  1  0  0  0
 38 39  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-04-M94-s001

>  <DOI>
10.3390/M94

$$$$

File : molecules-04-M94-s001-mod.mol

 50 55  0  0  0  0  0  0  0  0999 V2000
    0.5234    0.3306    0.2834 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4083   -1.0912   -0.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8876   -1.1641   -1.7113 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9771    0.7911    0.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4555    0.8224   -1.2426 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2693   -0.5623   -1.8560 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7577   -0.5475   -3.3039 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2787   -0.3486   -3.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9517    1.1403   -1.2314 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6463    0.9411   -2.5724 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1697    0.8998   -2.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4398    2.4154   -1.9901 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.7330    2.8146   -0.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2233    2.5703   -0.7559 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5204    2.1594   -3.4929 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7508    3.0509   -3.2136 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.6763    1.9002   -1.9845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1324   -0.5536   -2.6288 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9747   -2.6695   -2.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4279    0.4515   -0.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9677   -1.2366   -1.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1644    0.3941   -3.3170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3740   -1.0607   -2.6844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3076   -0.4202   -3.5935 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6214   -1.2058   -3.6131 C   0  0  3  0  0  0  0  0  0  0  0  0
   -2.5597    0.9161   -3.1543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4509    1.6490   -3.9974 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6211   -0.4909   -4.5274 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8106    0.9465   -4.0332 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6232    3.0665   -3.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3764    3.7608   -3.5216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6858    1.6452   -4.9210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1184   -0.4742   -5.8649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3816   -2.5252   -4.1069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8817   -0.3991   -4.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3612    4.5039   -2.9862 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7901    5.0368   -4.1829 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6391    2.9731   -4.3431 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8320    3.7466   -4.1987 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8532    3.3117   -5.2531 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.5265    5.1313   -4.3759 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6507    6.0006   -4.2257 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1053    4.1856   -5.1308 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7048    5.6564   -5.2812 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2014    7.4518   -4.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3044    7.8084   -3.3540 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8539    6.4855   -5.0967 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7068    3.9825   -3.8506 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2039    1.9426   -5.0422 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2483    3.5906   -3.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  1  0  0  0  0
  1  2  1  0  0  0  0
 24 25  1  0  0  0  0
  1  4  1  0  0  0  0
 24 26  1  0  0  0  0
  9 14  1  0  0  0  0
 26 27  1  0  0  0  0
 11 10  1  0  0  0  0
 25 28  1  0  0  0  0
 11 12  1  0  0  0  0
 28 29  1  0  0  0  0
 27 29  1  0  0  0  0
 12 13  1  0  0  0  0
 27 30  1  0  0  0  0
 13 14  1  0  0  0  0
 30 31  1  0  0  0  0
  2  3  1  0  0  0  0
 29 32  1  0  0  0  0
 10 15  1  0  0  0  0
 28 33  1  0  0  0  0
  5  9  1  0  0  0  0
 25 34  1  0  0  0  0
 12 16  1  0  0  0  0
 24 35  1  0  0  0  0
 16 15  1  0  0  0  0
 16 36  1  0  0  0  0
  6  7  1  0  0  0  0
 36 37  1  0  0  0  0
  5 17  1  0  0  0  0
 38 16  1  0  0  0  0
  7  8  1  0  0  0  0
 18  3  1  0  0  0  0
 39 40  1  0  0  0  0
  8 10  1  0  0  0  0
 39 41  1  0  0  0  0
  3 19  1  0  0  0  0
 41 42  1  0  0  0  0
  9 10  1  0  0  0  0
 40 43  1  0  0  0  0
  9 20  1  0  0  0  0
 43 44  1  0  0  0  0
 42 44  1  0  0  0  0
  3  6  1  0  0  0  0
 42 45  1  0  0  0  0
  6 21  1  0  0  0  0
 45 46  1  0  0  0  0
  5  4  1  0  0  0  0
 44 47  1  0  0  0  0
 18 22  2  0  0  0  0
 43 48  1  0  0  0  0
  5  6  1  0  0  0  0
 40 49  1  0  0  0  0
 18 23  1  0  0  0  0
 39 50  1  0  0  0  0
 38 39  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-04-M94-s001-mod

>  <DOI>
10.3390/M94

$$$$

File : molecules-04-M93-s001.mol

 14 15  0  0  0  0  0  0  0  0999 V2000
   -1.6889   -0.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6901   -1.4232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9753   -1.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9771   -0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2617   -0.5922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2609   -1.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4544   -1.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1694   -1.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1646   -0.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4487   -0.1780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9734   -2.6610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8766   -0.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4561   -2.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4444    0.6470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0  0  0  0
  1  2  2  0  0  0  0
  7  8  1  0  0  0  0
  5  4  2  0  0  0  0
  8  9  2  0  0  0  0
  4  1  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  3 11  1  0  0  0  0
  2  3  1  0  0  0  0
  9 12  1  0  0  0  0
  5  6  1  0  0  0  0
  7 13  2  0  0  0  0
  3  6  2  0  0  0  0
 10 14  2  0  0  0  0
M  END
>  <MOL_ID>
molecules-04-M93-s001

>  <DOI>
10.3390/M93

$$$$

File : molecules-04-M93-s001-mod.mol

 14 15  0  0  0  0  0  0  0  0999 V2000
   -0.0166    1.3735    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2157   -0.6943   -0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1695    2.0972    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3856    1.4299   -0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4130    0.0212   -0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7170   -0.6683   -0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9439    0.1013    0.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9199    1.4429    0.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6664    2.1698   -0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2302   -2.0495   -0.0188 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1803    2.2127    0.5624 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7811   -1.8564   -0.2831 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6868    3.3613   -0.2588 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0  0  0  0
  1  2  2  0  0  0  0
  7  8  1  0  0  0  0
  5  4  2  0  0  0  0
  8  9  2  0  0  0  0
  4  1  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  3 11  1  0  0  0  0
  2  3  1  0  0  0  0
  9 12  1  0  0  0  0
  5  6  1  0  0  0  0
  7 13  2  0  0  0  0
  3  6  2  0  0  0  0
 10 14  2  0  0  0  0
M  END
>  <MOL_ID>
molecules-04-M93-s001-mod

>  <DOI>
10.3390/M93

$$$$

File : molecules-04-M92-s001.mol

 37 41  0  0  0  0  0  0  0  0999 V2000
   -2.9083   -0.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9083   -1.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1963   -1.6083    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1963    0.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4843   -0.3750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4832   -1.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7722   -1.6093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0576   -1.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7743    0.0407    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0568   -0.3738    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.6570    0.0380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6595    0.8661    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.0580    1.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7780    0.8671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6542   -0.7833    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.3708    0.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1680    0.6666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0625   -1.4958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4917    0.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2042   -2.4333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9167   -2.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7792   -0.7833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4875   -2.0208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0292   -2.4292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7958   -3.1458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0000   -2.9292    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2042   -3.1417    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.2875   -2.5125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2958   -3.0958    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3792   -3.7250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1750   -3.5083    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0083   -2.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8333   -2.6792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9708   -3.2917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1750   -3.9375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2083   -3.9667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0042   -2.1042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  2  0  0  0  0
  7  8  1  0  0  0  0
 18 15  1  6  0  0  0
  8 10  1  0  0  0  0
  5 19  1  6  0  0  0
  9 10  1  0  0  0  0
 20  3  1  6  0  0  0
  3  6  1  0  0  0  0
  3 21  1  1  0  0  0
  5  4  1  0  0  0  0
  9 22  1  1  0  0  0
  5  6  1  0  0  0  0
  6 23  1  1  0  0  0
 20 24  2  0  0  0  0
  1  2  1  0  0  0  0
 20 25  1  0  0  0  0
  1  4  1  0  0  0  0
 25 26  1  0  0  0  0
  9 14  1  0  0  0  0
 26 27  1  0  0  0  0
 11 10  1  6  0  0  0
 26 28  1  0  0  0  0
 11 12  1  6  0  0  0
 28 29  1  0  0  0  0
 12 13  1  0  0  0  0
 27 30  1  0  0  0  0
 13 14  1  0  0  0  0
 30 31  1  0  0  0  0
 29 31  1  0  0  0  0
  2  3  1  0  0  0  0
 29 32  1  1  0  0  0
 10 15  1  0  0  0  0
 32 33  1  0  0  0  0
  5  9  1  0  0  0  0
 31 34  1  1  0  0  0
 12 16  1  0  0  0  0
 30 35  1  1  0  0  0
 16 15  1  0  0  0  0
 27 36  1  0  0  0  0
  6  7  1  0  0  0  0
 26 37  1  1  0  0  0
M  END
>  <MOL_ID>
molecules-04-M92-s001

>  <DOI>
10.3390/M92

$$$$

File : molecules-04-M92-s001-mod.mol

 37 41  0  0  0  0  0  0  0  0999 V2000
    0.0133    2.2025    0.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2156    0.6981    0.3073 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3418   -0.0246   -0.9228 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5095    2.4897    0.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0615    1.8672   -1.1969 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7815    0.3688   -1.1788 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3534   -0.2777   -2.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8820   -0.1664   -2.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5785    2.0825   -1.2092 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3096    1.2818   -2.2850 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.8222    1.3483   -1.9062 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1427    2.8136   -2.3105 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4418    3.7408   -1.3084 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9214    3.5645   -1.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2822    1.9813   -3.6479 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4506    2.9586   -3.6568 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7897    3.7583   -4.6346 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4688    1.0237   -4.6993 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4026    2.5721   -2.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5592    0.1823   -2.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3084   -1.5365   -0.5846 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0858    1.6791    0.0805 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3766   -0.0442   -0.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1107    0.6255   -3.1368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8629   -0.1252   -2.0189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6740    0.1008   -3.2018 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0923   -0.4203   -2.9554 C   0  0  3  0  0  0  0  0  0  0  0  0
   -2.7246    1.5006   -3.4847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4807    1.8332   -4.6509 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9573   -0.1243   -4.1845 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9314    1.3818   -4.4627 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4416    3.3470   -4.8697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1022    3.7520   -5.1594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6761    1.6610   -5.6499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4386   -0.8282   -5.3148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0504   -1.8306   -2.7294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2354   -0.4259   -4.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  2  0  0  0  0
  7  8  1  0  0  0  0
 18 15  1  0  0  0  0
  8 10  1  0  0  0  0
  5 19  1  0  0  0  0
  9 10  1  0  0  0  0
 20  3  1  0  0  0  0
  3  6  1  0  0  0  0
  3 21  1  0  0  0  0
  5  4  1  0  0  0  0
  9 22  1  0  0  0  0
  5  6  1  0  0  0  0
  6 23  1  0  0  0  0
 20 24  2  0  0  0  0
  1  2  1  0  0  0  0
 20 25  1  0  0  0  0
  1  4  1  0  0  0  0
 25 26  1  0  0  0  0
  9 14  1  0  0  0  0
 26 27  1  0  0  0  0
 11 10  1  0  0  0  0
 26 28  1  0  0  0  0
 11 12  1  0  0  0  0
 28 29  1  0  0  0  0
 12 13  1  0  0  0  0
 27 30  1  0  0  0  0
 13 14  1  0  0  0  0
 30 31  1  0  0  0  0
 29 31  1  0  0  0  0
  2  3  1  0  0  0  0
 29 32  1  0  0  0  0
 10 15  1  0  0  0  0
 32 33  1  0  0  0  0
  5  9  1  0  0  0  0
 31 34  1  0  0  0  0
 12 16  1  0  0  0  0
 30 35  1  0  0  0  0
 16 15  1  0  0  0  0
 27 36  1  0  0  0  0
  6  7  1  0  0  0  0
 26 37  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-04-M92-s001-mod

>  <DOI>
10.3390/M92

$$$$

File : molecules-04-M91-s001.mol

 20 23  0  0  0  0  0  0  0  0999 V2000
    1.0000    0.9458    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.2167    0.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3835    1.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5827    1.5290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2848    3.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2859    2.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5669    1.7890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5687    3.4503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8492    3.0370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8489    2.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0543    1.9452    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    0.4382    2.6219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0547    3.2982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2008    1.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5960    0.5130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0120   -0.0682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2202   -0.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0161   -1.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6038   -0.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3884    0.2995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 15  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  2  1  0  0  0  0
  5  6  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
  1  4  1  0  0  0  0
 11 14  1  0  0  0  0
 14  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7 10  2  0  0  0  0
 15 16  2  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  0  0  0  0
  9  8  2  0  0  0  0
 17 18  2  0  0  0  0
  8  5  1  0  0  0  0
 18 19  1  0  0  0  0
  9 10  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-04-M91-s001

>  <DOI>
10.3390/M91

$$$$

File : molecules-04-M91-s001-mod.mol

 20 23  0  0  0  0  0  0  0  0999 V2000
   -0.0178    1.4621    0.0101 N   0  0  3  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9884    1.7228    1.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    1.9904   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5277    3.2868    0.7892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3580    4.0279    0.8959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1851    3.5633    0.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5367    2.0871    0.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3567    1.5915   -0.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1734    2.3431   -0.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2002    1.6158   -0.9658 N   0  0  3  0  0  0  0  0  0  0  0  0
   -2.8219    0.4513   -1.4404 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0663    0.4672   -1.1147 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7913    1.9843   -1.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8057    0.2749    1.7423 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8795   -0.5259    1.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7421   -1.8526    1.4914 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5288   -2.3741    2.4983 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4596   -1.5709    3.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5967   -0.2504    2.7530 C   0  0  0  0  0  0  0  0  0  0  0  0
 15  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  2  1  0  0  0  0
  5  6  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
  1  4  1  0  0  0  0
 11 14  1  0  0  0  0
 14  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7 10  2  0  0  0  0
 15 16  2  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  0  0  0  0
  9  8  2  0  0  0  0
 17 18  2  0  0  0  0
  8  5  1  0  0  0  0
 18 19  1  0  0  0  0
  9 10  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-04-M91-s001-mod

>  <DOI>
10.3390/M91

$$$$

File : molecules-05-M192-s001.mol

 34 38  0  0  0  0  0  0  0  0999 V2000
   -6.6250   -0.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6250   -2.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3281   -3.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0365   -2.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0365   -0.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3281   -0.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7292   -3.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4375   -2.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7656    1.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7656   -0.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4375   -0.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1667   -0.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1667    1.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4375    2.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448   -0.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1302    0.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.8438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7188    3.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7188    4.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1771    3.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1979    2.4688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6563    2.7865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6563    1.6615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1302    1.9740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1979    0.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3958   -4.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0365    0.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1667   -1.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1667    2.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5938   -4.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6875   -3.4323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1250   -2.3750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1979    4.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3177    3.2292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
  3 26  1  1  0  0  0
  5 27  1  1  0  0  0
 12 28  1  1  0  0  0
 13 29  1  6  0  0  0
  3 30  1  6  0  0  0
  2 31  1  1  0  0  0
  2 32  1  6  0  0  0
 22 33  1  0  0  0  0
 22 34  1  4  0  0  0
 33 34  1  4  0  0  0
  8 11  1  0  0  0  0
  5 10  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-05-M192-s001

>  <DOI>
10.3390/M192

$$$$

File : molecules-05-M192-s001-mod.mol

 34 38  0  0  0  0  0  0  0  0999 V2000
    0.2894    1.3758    0.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2811   -0.1483    0.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0975   -0.7537    1.5044 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4804   -0.1410    1.5552 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5289    1.3724    1.5071 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7264    1.8946    0.3175 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3161   -0.6144    2.7445 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7742   -0.3139    2.3932 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1650    3.1820    0.7461 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9787    1.8256    1.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9540    1.0768    1.8310 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3574    1.5876    1.7808 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5271    2.5507    0.5835 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5965    3.7196    0.8178 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4749    0.5740    1.4958 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6659    1.5246    1.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0320    2.8265    0.6066 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5386    3.0911   -0.8127 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8774    4.3567   -1.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0567    3.2795   -0.7856 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5788    3.4198   -2.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0969    3.6081   -2.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7561    3.8827   -3.5429 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2652    4.0466   -3.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4865    2.7107   -4.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3348   -0.6407    2.8193 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9810    2.0119    2.7837 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6794    2.2939    3.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1800    1.8575   -0.7412 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2503   -2.2613    1.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0679   -0.6177    0.4457 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7068   -0.4791   -0.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7121    4.2625   -0.9512 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8430    2.8642   -1.2244 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
  3 26  1  0  0  0  0
  5 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
  3 30  1  0  0  0  0
  2 31  1  0  0  0  0
  2 32  1  0  0  0  0
 22 33  1  0  0  0  0
 22 34  1  4  0  0  0
 33 34  1  4  0  0  0
  8 11  1  0  0  0  0
  5 10  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-05-M192-s001-mod

>  <DOI>
10.3390/M192

$$$$

File : molecules-05-M191-s001.mol

 22 24  0  0  0  0  0  0  0  0999 V2000
    3.3021    2.4844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0521    1.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521    1.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3021    2.4844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521    3.7865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0521    3.7865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0573   -0.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4844   -1.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6771   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9427   -1.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8385   -2.7813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4479   -1.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9531   -3.7865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -3.0365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7969   -2.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6979   -0.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1979   -0.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4479    1.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0521    1.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8021    2.4844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2656    2.4427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8021    2.4844    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  7  8  2  0  0  0  0
  9 15  2  0  0  0  0
  9 14  1  0  0  0  0
 11 12  2  0  0  0  0
 13 14  1  0  0  0  0
 11 13  1  0  0  0  0
 10 12  1  0  0  0  0
  7 10  1  0  0  0  0
 10 14  2  0  0  0  0
  8 15  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
  1 20  1  0  0  0  0
 18 21  2  0  0  0  0
  4 22  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-05-M191-s001

>  <DOI>
10.3390/M191

$$$$

File : molecules-05-M191-s001-mod.mol

 22 24  0  0  0  0  0  0  0  0999 V2000
   -0.0169    1.3946    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2070   -0.6735   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3970    0.0354   -0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3860    1.4205   -0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1888    2.1036    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3661    8.3603    0.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2433    9.4228    0.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4100   10.9753    0.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9943    8.5988    0.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7171    8.5590    0.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8035    7.7280    0.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1299    9.8503    0.0714 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5084    9.9158    0.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7649   10.7251    0.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7878    6.2652    0.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6061    5.5999    0.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5909    4.1842    0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3136    3.4650    0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2991    2.1165    0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6407    3.5629    0.0387 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0446   -0.8923   -0.0414 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  7  8  2  0  0  0  0
  9 15  2  0  0  0  0
  9 14  1  0  0  0  0
 11 12  2  0  0  0  0
 13 14  1  0  0  0  0
 11 13  1  0  0  0  0
 10 12  1  0  0  0  0
  7 10  1  0  0  0  0
 10 14  2  0  0  0  0
  8 15  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
  1 20  1  0  0  0  0
 18 21  2  0  0  0  0
  4 22  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-05-M191-s001-mod

>  <DOI>
10.3390/M191

$$$$

File : molecules-05-M190-s001.mol

 13 14  0  0  0  0  0  0  0  0999 V2000
    0.0052   -0.3750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2969   -1.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3021   -1.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3021   -2.6250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0052   -3.3750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2969   -2.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5938   -3.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5990   -0.3750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5938   -0.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0052    1.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3021    1.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5990    1.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3021    3.3750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  2  9  2  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  8 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-05-M190-s001

>  <DOI>
10.3390/M190

$$$$

File : molecules-05-M190-s001-mod.mol

 13 14  0  0  0  0  0  0  0  0999 V2000
   -0.0162    1.3429    0.0094 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1745    2.0189    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3190    1.3644   -0.0102 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3576    0.0777   -0.0164 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2612   -0.6452   -0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3455   -2.1498   -0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1225    3.7833    0.0076 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0334   -0.6485    0.0071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2664    2.0998    0.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1799    3.2102    1.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1578    3.9990    1.0957 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2173    3.3919    1.9377 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  2  9  2  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  8 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-05-M190-s001-mod

>  <DOI>
10.3390/M190

$$$$

File : molecules-05-M189-s001.mol

 36 40  0  0  0  0  0  0  0  0999 V2000
   -0.0088   -0.4723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0088   -1.3181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7281   -1.7445    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4649   -1.3181    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4649   -0.4723    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7281   -0.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1968   -1.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9282   -1.3181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9282   -0.4723    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1968   -0.0515    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6593   -0.0515    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6593    0.7931    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9282    1.2140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1968    0.7931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4628   -0.3139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9586    0.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4628    1.0555    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6371    1.7126    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.1184    2.2255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4560    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9955    1.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9955    0.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5476   -0.0515    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5476   -0.8931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3114    0.1535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4649    0.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7281   -2.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6593    1.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6593   -1.3181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9282    0.3681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5809   -0.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5809    0.6715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4082   -0.5868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6247   -1.6785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1375   -0.1660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4583   -2.1417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  1  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
  5 26  1  1  0  0  0
  3 27  1  6  0  0  0
 12 28  1  1  0  0  0
 11 29  1  6  0  0  0
  9 30  1  6  0  0  0
 10 30  1  6  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
  2 34  1  0  0  0  0
  1 31  1  0  0  0  0
 33 35  1  0  0  0  0
  4 36  1  6  0  0  0
M  END
>  <MOL_ID>
molecules-05-M189-s001

>  <DOI>
10.3390/M189

$$$$

File : molecules-05-M189-s001-mod.mol

 36 40  0  0  0  0  0  0  0  0999 V2000
   -0.3014    1.2648    0.4880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2373   -0.0530    0.6686 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0471   -0.8284    0.6713 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1674    0.0003    0.0330 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1756    1.3864    0.6773 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9031    2.1291    0.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5083   -0.6860    0.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5757   -0.0452   -0.5662 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6014    1.4646   -0.3453 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3935    2.2004    0.2192 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9732    2.0931   -0.1812 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9512    2.8801    1.1570 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0044    4.0452    0.9525 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5796    3.4884    1.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1428    1.1324    0.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2033    2.0395    0.7327 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4206    3.2033    1.3936 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7174    3.2584    2.8935 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.2103    3.5146    3.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9085    4.3892    3.5322 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1085    4.3656    5.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2996    5.4964    5.6876 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4995    5.4729    7.2043 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.7926    6.6765    7.8307 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9113    4.1814    7.7762 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2004    1.2412    2.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8592   -2.1230   -0.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4298    1.9800    2.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2662    3.0370   -1.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6853    2.2197   -1.1725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5748    1.8828    0.5107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1036    2.2248   -0.5303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2020    2.0926    1.6867 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3890   -0.7267    0.8598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4844    2.7210    1.6350 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0020    0.0882   -1.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
  5 26  1  0  0  0  0
  3 27  1  0  0  0  0
 12 28  1  0  0  0  0
 11 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 30  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
  2 34  1  0  0  0  0
  1 31  1  0  0  0  0
 33 35  1  0  0  0  0
  4 36  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-05-M189-s001-mod

>  <DOI>
10.3390/M189

$$$$

File : molecules-05-M188-s001.mol

 33 37  0  0  0  0  0  0  0  0999 V2000
    0.7900   -1.3677    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7900   -0.4927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5589   -1.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3190   -1.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3190   -0.4927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5589   -0.0535    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0772   -0.0535    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0772    0.8238    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3190    1.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5589    0.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9157   -0.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4279    0.3839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9157    1.0902    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0988    1.7829    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.5644    2.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9522    2.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5070    1.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5070    0.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0827   -0.0535    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0827   -0.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8786    0.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7900    0.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0772    1.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0772   -0.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3190    0.3839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1610   -0.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5297   -0.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7493   -1.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3412   -1.6927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3920   -1.7657    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5960   -2.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6792   -1.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1958   -2.0792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
  2 22  1  1  0  0  0
  8 23  1  1  0  0  0
  7 24  1  6  0  0  0
  5 25  1  6  0  0  0
  6 25  1  6  0  0  0
  2 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
  1 30  1  0  0  0  0
 30 31  1  6  0  0  0
 28 32  2  0  0  0  0
  1 33  1  6  0  0  0
M  END
>  <MOL_ID>
molecules-05-M188-s001

>  <DOI>
10.3390/M188

$$$$

File : molecules-05-M188-s001-mod.mol

 33 37  0  0  0  0  0  0  0  0999 V2000
   -0.4167    0.7592   -0.2149 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0132   -0.7335   -0.2370 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8098    1.6564   -0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3166    1.4867    1.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7120    0.0220    1.6447 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0218   -1.0908    0.8660 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0876   -0.2314    2.2561 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8036   -1.2672    1.3846 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9996   -2.5626    1.4892 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7852   -2.3895    0.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1041    0.9152    2.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4170    0.1734    2.4903 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2233   -1.2507    1.9572 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2442   -1.5510    0.8578 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.6580   -1.4545    1.4346 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0096   -2.9624    0.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9472   -3.2172   -0.8661 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7127   -4.6286   -1.4081 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6502   -4.8833   -2.5901 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.5050   -6.3344   -3.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2875   -3.9424   -3.7407 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7706   -0.9233   -1.5527 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8290   -0.7907   -0.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9444   -0.7471    3.6894 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6731   -0.7848    2.2152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1547   -1.7398   -0.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1514   -1.5230   -1.3731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9390   -0.2719   -1.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4733    0.9049   -1.6431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0696    1.1671   -1.5471 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8450    2.6664   -1.7537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9808   -0.3076   -0.5404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1184    0.9168    0.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
  2 22  1  0  0  0  0
  8 23  1  0  0  0  0
  7 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6 25  1  0  0  0  0
  2 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
  1 30  1  0  0  0  0
 30 31  1  0  0  0  0
 28 32  2  0  0  0  0
  1 33  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-05-M188-s001-mod

>  <DOI>
10.3390/M188

$$$$

File : molecules-05-M187-s001.mol

 32 36  0  0  0  0  0  0  0  0999 V2000
    1.7616   -3.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7616   -4.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4929   -4.5695    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2297   -4.1431    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2297   -3.2917    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4929   -2.8764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9617   -4.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6930   -4.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6930   -3.2917    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9617   -2.8764    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4298   -2.8764    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4298   -2.0320    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6930   -1.6111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9617   -2.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2375   -3.1389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7235   -2.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2375   -1.7695    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4118   -1.1084    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.8888   -0.5996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2263   -0.8896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7604   -1.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7604   -2.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3166   -2.8764    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.3166   -3.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0819   -2.6715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1708   -4.4819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2297   -2.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4929   -5.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4298   -1.3514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4298   -4.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6930   -2.4570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2250   -4.9667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  1  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
  2 26  2  0  0  0  0
  5 27  1  1  0  0  0
  3 28  1  6  0  0  0
 12 29  1  1  0  0  0
 11 30  1  6  0  0  0
  9 31  1  6  0  0  0
 10 31  1  6  0  0  0
  4 32  1  6  0  0  0
M  END
>  <MOL_ID>
molecules-05-M187-s001

>  <DOI>
10.3390/M187

$$$$

File : molecules-05-M187-s001-mod.mol

 32 36  0  0  0  0  0  0  0  0999 V2000
    0.1040    3.0935    0.6625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2413    1.6701    0.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4417    0.5432    1.0274 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9545    0.7910    0.9991 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2513    2.1806    1.5532 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6288    3.2460    0.6485 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6523   -0.2500    1.8812 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1485   -0.2125    1.5732 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6863    1.2075    1.7241 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7641    2.4183    1.6508 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0048    1.3479    2.4630 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7717    2.3649    3.6126 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5430    3.7104    2.9544 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1151    3.7058    2.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4906    0.1188    3.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4579    0.7331    4.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0192    2.2082    4.4724 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6896    2.4819    5.9412 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.9378    2.2514    6.7955 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2247    3.9311    6.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7770    4.1698    7.5414 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3121    5.6190    7.6982 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8644    5.8576    9.1416 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0654    5.7142   10.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2837    7.2674    9.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0429    1.4391   -0.5887 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6535    2.3008    2.9564 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1252   -0.7895    0.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5327    1.9640    4.4158 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0916    1.8574    1.5142 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5655    2.0335    0.5416 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3184    0.7197   -0.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
  2 26  2  0  0  0  0
  5 27  1  0  0  0  0
  3 28  1  0  0  0  0
 12 29  1  0  0  0  0
 11 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 31  1  0  0  0  0
  4 32  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-05-M187-s001-mod

>  <DOI>
10.3390/M187

$$$$

File : molecules-05-M186-s001.mol

 22 23  0  0  0  0  0  0  0  0999 V2000
   -2.2656   -1.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4010   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6406    0.2656    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0781    0.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1042   -1.9635    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2917   -1.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7240    0.0365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8698    1.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6302    1.3698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3854    2.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2865   -2.3073    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6458   -3.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1406   -3.3073    0.0000 S   0  3  0  0  0  0  0  0  0  0  0  0
   -2.0156   -4.8021    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.6354   -3.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4063    0.1458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8854    2.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6354    3.4844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8854    4.7969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3646    4.7969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6042    3.4844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9635   -3.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  2  5  2  0  0  0  0
  5  6  1  0  0  0  0
  7  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  3  9  1  0  0  0  0
  8 10  1  0  0  0  0
  6 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  1 13  2  0  0  0  0
  7 16  1  0  0  0  0
 10 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
M  CHG  2  13   1  14  -1
M  END
>  <MOL_ID>
molecules-05-M186-s001

>  <DOI>
10.3390/M186

$$$$

File : molecules-05-M186-s001-mod.mol

 22 23  0  0  0  0  0  0  0  0999 V2000
   -0.3040    1.7203   -0.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0995    0.3954   -0.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1969   -0.3764    0.1193 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4166    0.3683    0.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1434   -0.0172   -0.6381 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6273   -1.2516   -0.6978 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9845   -2.4638   -0.4049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3358   -2.6733    0.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2810   -1.7696    0.2486 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7249   -4.0850    0.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3058   -1.3865   -1.2164 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1626    2.5104    0.6222 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8728    2.6795   -0.6421 S   0  3  0  0  0  0  0  0  0  0  0  0
    1.4495    2.3258   -2.0055 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.2700    4.3903   -0.6659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5843   -3.3537   -0.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0500   -4.4076    0.5446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4064   -5.7239    0.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4521   -6.7226    0.6784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1359   -6.4087    0.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2314   -5.0966    0.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6364    0.3363   -1.6622 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  2  5  2  0  0  0  0
  5  6  1  0  0  0  0
  7  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  3  9  1  0  0  0  0
  8 10  1  0  0  0  0
  6 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  1 13  2  0  0  0  0
  7 16  1  0  0  0  0
 10 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
M  CHG  2  13   1  14  -1
M  END
>  <MOL_ID>
molecules-05-M186-s001-mod

>  <DOI>
10.3390/M186

$$$$

File : molecules-05-M185-s001.mol

 28 30  0  0  0  0  0  0  0  0999 V2000
   -9.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500   -1.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7500   -1.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7500    1.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500    1.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    2.5938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -2.5990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7500   -1.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   -1.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    1.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7500    1.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    2.5938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -2.5990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  3  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  3  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 23 27  1  0  0  0  0
 21 28  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-05-M185-s001

>  <DOI>
10.3390/M185

$$$$

File : molecules-05-M185-s001-mod.mol

 28 30  0  0  0  0  0  0  0  0999 V2000
   -0.0167    1.3797    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2037   -0.6807   -0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4044    0.0346   -0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3774    1.4320   -0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1681    2.0947    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3340    2.1115    0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6665    2.2125   -0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2220   -2.1876   -0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6561   -0.6609   -0.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6823   -1.2310   -0.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9341   -1.9264   -0.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1344   -1.2067   -0.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3278   -1.8697   -0.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3508   -3.2691   -0.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1505   -3.9888   -0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9572   -3.3258   -0.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6026   -3.9645   -0.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6287   -4.5346   -0.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8805   -5.2300   -0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9075   -6.6275   -0.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1168   -7.2902   -0.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3016   -6.5751   -0.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2828   -5.1914   -0.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0811   -4.5147   -0.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0628   -3.0078   -0.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6188   -7.3070   -0.1815 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6184   -7.4080   -0.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  3  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  3  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 23 27  1  0  0  0  0
 21 28  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-05-M185-s001-mod

>  <DOI>
10.3390/M185

$$$$

File : molecules-05-M184-s001.mol

 16 17  0  0  0  0  0  0  0  0999 V2000
   -0.5313    0.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8333    1.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1302    0.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1302   -1.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8333   -1.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5313   -1.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2240   -1.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6875   -1.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4375   -0.0469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4375    1.0677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7656    1.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7448    2.5365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2969   -2.7135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7656    2.7083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4323   -1.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
 11 13  2  0  0  0  0
  9 14  2  0  0  0  0
  1 12  1  0  0  0  0
 12 15  1  0  0  0  0
  4 16  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-05-M184-s001

>  <DOI>
10.3390/M184

$$$$

File : molecules-05-M184-s001-mod.mol

 16 17  0  0  0  0  0  0  0  0999 V2000
   -0.0151    1.4077   -0.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0131    0.0108   -0.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2196   -0.6459   -0.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4008    0.0734   -0.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3813    1.4559   -0.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1829    2.1274   -0.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4590    1.4339   -0.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6474   -0.0680   -0.1923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1497   -0.2366   -0.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7107    0.9766   -0.2051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8204    1.9750   -0.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2989    2.1167    0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1023    3.1559   -0.0289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7405   -1.2860   -0.3635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3130    3.1834    0.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7151   -0.6524   -0.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
 11 13  2  0  0  0  0
  9 14  2  0  0  0  0
  1 12  1  0  0  0  0
 12 15  1  0  0  0  0
  4 16  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-05-M184-s001-mod

>  <DOI>
10.3390/M184

$$$$

File : molecules-05-M183-s001.mol

 16 17  0  0  0  0  0  0  0  0999 V2000
   -0.5313    0.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8333    1.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1302    0.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1302   -1.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8333   -1.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5313   -1.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2240   -1.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6875   -1.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4375   -0.0469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4375    1.0677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7656    1.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7448    2.5365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2969   -2.7135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7656    2.7083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4323   -1.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
 11 13  2  0  0  0  0
  9 14  2  0  0  0  0
  1 12  1  0  0  0  0
 12 15  1  0  0  0  0
  4 16  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-05-M183-s001

>  <DOI>
10.3390/M183

$$$$

File : molecules-05-M183-s001-mod.mol

 16 17  0  0  0  0  0  0  0  0999 V2000
   -0.0151    1.4077   -0.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0131    0.0108   -0.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2196   -0.6459   -0.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4008    0.0734   -0.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3813    1.4559   -0.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1829    2.1274   -0.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4590    1.4339   -0.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6474   -0.0680   -0.1923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1497   -0.2366   -0.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7107    0.9766   -0.2051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8204    1.9750   -0.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2989    2.1167    0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1023    3.1559   -0.0289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7405   -1.2860   -0.3635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3130    3.1834    0.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7151   -0.6524   -0.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
 11 13  2  0  0  0  0
  9 14  2  0  0  0  0
  1 12  1  0  0  0  0
 12 15  1  0  0  0  0
  4 16  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-05-M183-s001-mod

>  <DOI>
10.3390/M183

$$$$

File : molecules-05-M182-s001.mol

 23 27  0  0  0  0  0  0  0  0999 V2000
   -6.4740   -2.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8646   -3.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3750   -3.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4948   -2.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1042   -1.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5938   -0.9688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0052   -2.3333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6979   -0.8698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9896   -0.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4063   -0.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4063    1.3594    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6979    2.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9896    1.3594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8854    2.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1875    1.3594    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3438   -0.1146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8125   -0.4479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5573    0.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5521    1.9688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0260    1.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4792    2.5990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4792    3.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0104    3.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  2  0  0  0  0
  5  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 15 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 19 23  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-05-M182-s001

>  <DOI>
10.3390/M182

$$$$

File : molecules-05-M182-s001-mod.mol

 23 27  0  0  0  0  0  0  0  0999 V2000
   -0.0167    1.3837    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1971   -0.6896   -0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3974    0.0121   -0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3740    1.4212   -0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1503    2.0939    0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7205   -0.3754   -0.0364 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5271    0.7249   -0.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7693    1.8405   -0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0379    0.7580   -0.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4687    2.1083   -0.4510 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8194    3.1430    0.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3350    3.2376   -0.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9313    2.2326   -0.3930 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5359    1.3622   -1.4044 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8412    1.7025   -2.7307 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3620    0.6868   -3.3240 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4404   -0.3598   -2.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9212    0.0531   -1.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9151   -1.6710   -2.6173 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8626   -2.5270   -1.5565 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3426   -2.1147   -0.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8803   -0.8390   -0.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  2  0  0  0  0
  5  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 15 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 19 23  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-05-M182-s001-mod

>  <DOI>
10.3390/M182

$$$$

File : molecules-05-M181-s002.mol

 24 26  0  0  0  0  0  0  0  0999 V2000
    0.0260    1.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0260   -0.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3281    1.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5781    1.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5781   -0.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3281   -1.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6302   -0.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6302    1.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760   -1.0833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    1.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8802   -1.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2344   -0.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2344    1.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8802    1.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    3.3958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8802    3.3958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8802   -2.6458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3281   -2.6458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9323   -1.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9323    1.8333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1771   -3.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6250   -3.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2292    1.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2292   -0.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  6  5  2  0  0  0  0
  2  6  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  1 10  1  0  0  0  0
  2  9  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  8 14  1  0  0  0  0
 10 15  2  0  0  0  0
 14 16  1  0  0  0  0
 11 17  1  0  0  0  0
  6 18  1  0  0  0  0
  5 19  1  0  0  0  0
  4 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 20 23  1  0  0  0  0
 19 24  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-05-M181-s002

>  <DOI>
10.3390/M181

$$$$

File : molecules-05-M181-s002-mod.mol

 24 26  0  0  0  0  0  0  0  0999 V2000
    0.4499    1.7408   -0.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2630    0.3528   -0.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7325    2.2907   -0.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8271    1.4622    0.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6489    0.0813    0.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3779   -0.4707    0.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0845    0.5536    0.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0408    1.9539    0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9717   -0.1895   -0.0697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7419    2.6027   -0.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3050   -0.0682    0.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4495    0.6898    0.5281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4051    2.0712    0.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2055    2.7119    0.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6578    3.7766   -0.5650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1589    4.0657    0.0902 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3699   -1.4244    0.4520 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2187   -1.8185    0.2298 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7308   -0.7288    0.3110 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0798    1.9911    0.1070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6514   -1.9958    0.7225 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2194   -2.5655   -0.9884 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1881    3.4117   -0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1682   -0.9999    1.6442 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  6  5  2  0  0  0  0
  2  6  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  1 10  1  0  0  0  0
  2  9  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  8 14  1  0  0  0  0
 10 15  2  0  0  0  0
 14 16  1  0  0  0  0
 11 17  1  0  0  0  0
  6 18  1  0  0  0  0
  5 19  1  0  0  0  0
  4 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 20 23  1  0  0  0  0
 19 24  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-05-M181-s002-mod

>  <DOI>
10.3390/M181

$$$$

File : molecules-05-M180-s001.mol

 36 37  0  0  0  0  0  0  0  0999 V2000
  -12.6667    2.7969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6667    1.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3698    0.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0781    1.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0781    2.7969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3698    3.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7813    0.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4844    1.2969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1875    0.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8906    1.2969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5938    0.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2969    1.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0000    0.5469    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1875   -0.9479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5938   -0.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8438   -2.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5938   -3.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3438   -2.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6667    2.7969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6667    1.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3698    0.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0781    1.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0781    2.7969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3698    3.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7813    0.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4844    1.2969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    0.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8906    1.2969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5938    0.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2969    1.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000    0.5469    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875   -0.9479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5938   -0.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8438   -2.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5938   -3.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3438   -2.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 14  2  0  0  0  0
 11 15  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 27 32  2  0  0  0  0
 29 33  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 13 31  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-05-M180-s001

>  <DOI>
10.3390/M180

$$$$

File : molecules-05-M180-s001-mod.mol

 36 37  0  0  0  0  0  0  0  0999 V2000
   -0.0167    1.3781    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2084   -0.6789   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3960    0.0285   -0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3773    1.4107   -0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1709    2.0855    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7112   -0.7071   -0.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1207   -0.9374   -1.4107 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2839   -1.5882   -1.6008 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7218   -1.8342   -2.8515 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9875   -2.5424   -3.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5640   -2.1676   -4.4252 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9927   -0.4050   -4.4379 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9389   -1.9538   -0.6449 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7421   -4.0516   -3.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2838   -4.4443   -1.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9191   -5.9300   -1.5778 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4146   -4.1825   -0.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9917    8.3495   -2.4178 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8277    7.8019   -3.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3668    6.7939   -4.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0705    6.3320   -4.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2345    6.8792   -3.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6950    7.8881   -2.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5684    5.2321   -4.9681 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8314    3.9443   -4.3511 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4414    2.8497   -5.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6557    1.6234   -4.5144 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2313    0.4324   -5.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9994   -0.7204   -4.2755 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6102   -0.3147   -3.1818 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.8962    2.9673   -6.1107 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3191    0.0398   -6.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4639    1.1403   -7.3091 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6341    0.8076   -8.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1750    1.2354   -8.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 14  2  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 27 32  2  0  0  0  0
 29 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 13 31  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-05-M180-s001-mod

>  <DOI>
10.3390/M180

$$$$

File : molecules-05-M179-s001.mol

 36 37  0  0  0  0  0  0  0  0999 V2000
  -12.6667    2.7969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6667    1.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3698    0.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0781    1.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0781    2.7969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3698    3.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7813    0.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4844    1.2969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1875    0.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8906    1.2969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5938    0.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2969    1.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0000    0.5469    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1875   -0.9479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5938   -0.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8438   -2.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5938   -3.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3438   -2.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6667    2.7969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6667    1.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3698    0.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0781    1.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0781    2.7969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3698    3.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7813    0.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4844    1.2969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    0.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8906    1.2969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5938    0.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2969    1.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000    0.5469    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875   -0.9479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5938   -0.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8438   -2.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5938   -3.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3438   -2.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 14  2  0  0  0  0
 11 15  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 27 32  2  0  0  0  0
 29 33  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 13 31  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-05-M179-s001

>  <DOI>
10.3390/M179

$$$$

File : molecules-05-M179-s001-mod.mol

 36 37  0  0  0  0  0  0  0  0999 V2000
    2.5616    2.5429    0.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5133    1.1756    0.5357 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5632    0.3794    0.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6613    0.9504   -0.4976 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7093    2.3177   -0.6958 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6600    3.1140   -0.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8064    0.0825   -0.9521 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5718   -0.3523   -2.3175 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5084   -1.1412   -2.8772 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3518   -1.5799   -4.1419 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4215   -2.3423   -4.7905 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8174   -3.2766   -5.8407 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6604   -4.4204   -5.0384 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.4948   -1.4576   -2.2421 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3974   -1.3776   -5.4671 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5971   -2.1598   -6.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5072   -1.2175   -6.7958 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3790   -2.7625   -4.8365 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2823  -11.5978   -5.9448 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0084  -10.9316   -4.7650 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8933  -10.1198   -4.6723 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0533   -9.9726   -5.7603 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3274  -10.6385   -6.9403 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4417  -11.4513   -7.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8385   -9.0865   -5.6598 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1910   -7.7350   -6.0565 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2107   -6.8127   -6.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4711   -5.5392   -6.3788 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4347   -4.5132   -6.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0930   -3.1499   -6.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0990   -3.2018   -4.5099 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0912   -7.1286   -5.6714 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5862   -4.4694   -7.5121 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4072   -3.5162   -7.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3529   -3.3535   -8.6242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5321   -4.0889   -6.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 14  2  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 27 32  2  0  0  0  0
 29 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 13 31  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-05-M179-s001-mod

>  <DOI>
10.3390/M179

$$$$

File : molecules-05-M178-s001.mol

 34 37  0  0  0  0  0  0  0  0999 V2000
    1.0162   -1.3375    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.0162   -0.5083    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7315   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4461   -1.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4461   -0.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7315   -0.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1656   -0.0958    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1656    0.7333    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4461    1.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7315    0.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9510   -0.3535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4399    0.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9510    0.9799    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2044    1.7729    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6545    2.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0170    1.9403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5719    1.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3802    1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343    0.8793    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.6767    0.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7427    1.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2530    1.5472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0162    0.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2530   -0.9202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2975   -0.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4177   -0.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4177   -1.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2975   -1.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2975   -2.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1307   -0.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1307   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8511   -0.5083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1307    0.7333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5667   -0.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  2  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
  8 22  1  1  0  0  0
  2 23  1  1  0  0  0
  7 24  1  6  0  0  0
  2 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
  1 28  1  0  0  0  0
 28 29  1  6  0  0  0
 26 30  1  0  0  0  0
 27 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  2  0  0  0  0
 32 34  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-05-M178-s001

>  <DOI>
10.3390/M178

$$$$

File : molecules-05-M178-s001-mod.mol

 34 37  0  0  0  0  0  0  0  0999 V2000
    3.0009    1.1230   -1.3410 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.5318   -0.3301   -1.3442 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4432    1.1473   -0.8222 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4047    0.7604    0.6526 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5963   -0.4928    0.8746 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7693   -0.9962   -0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7433   -1.1668    2.2042 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6267   -2.6966    1.9708 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1774   -2.9170    1.5753 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0011   -2.2852    0.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1092   -1.0595    2.8845 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0916   -2.2570    3.8757 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0765   -3.2803    3.3052 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8820   -3.4262    4.2502 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.9939   -4.5780    3.7756 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3842   -3.7191    5.6655 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1989   -3.7414    6.6327 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7011   -4.0343    8.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5158   -4.0567    9.0152 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.5925   -5.2248    8.6635 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0289   -4.2253   10.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5588   -3.1372    0.8403 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2824   -1.1008   -2.4322 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6372   -0.6975    3.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0356   -0.3574   -1.6674 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7673    0.4614   -2.8980 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6231    1.3553   -3.3907 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9634    1.6484   -2.7786 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2017    3.1597   -2.7750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4633    0.2722   -3.5717 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2671    2.0342   -4.4994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5118   -0.4837   -4.6883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4771    0.7911   -3.1438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7867   -0.6319   -5.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  2  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
  8 22  1  0  0  0  0
  2 23  1  0  0  0  0
  7 24  1  0  0  0  0
  2 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
  1 28  1  0  0  0  0
 28 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  2  0  0  0  0
 32 34  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-05-M178-s001-mod

>  <DOI>
10.3390/M178

$$$$

File : molecules-05-M177-s001.mol

 23 26  0  0  0  0  0  0  0  0999 V2000
    0.5573   -0.7448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0573   -0.7448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6927   -2.0469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1927   -2.0469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1927    0.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6927    0.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4427   -0.7448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9427   -0.7448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9427   -0.7448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1927   -2.0469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6927   -2.0469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6927    0.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1927    0.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9375    0.4688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9375   -1.9583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3646    0.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4219    2.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7917    1.7656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9479    0.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7344   -0.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2083    1.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3646   -1.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5781   -2.3802    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  4  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
 12 13  1  0  0  0  0
  9 13  2  0  0  0  0
  2 14  2  0  0  0  0
  2 15  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-05-M177-s001

>  <DOI>
10.3390/M177

$$$$

File : molecules-05-M177-s001-mod.mol

 23 26  0  0  0  0  0  0  0  0999 V2000
   -0.0180    1.4751    0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1618    3.5667    0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1812    2.1898    0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2362    2.1570    0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2541    3.5338    0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0556    4.2473    0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0757    5.7300    0.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1133    8.4984    0.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0955    7.8258    0.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1203    6.4460    0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2907    6.4132    0.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3033    7.7932    0.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0695   -0.7381    0.0083 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1573   -0.7500   -0.0189 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6398   -2.1408   -0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6815   -2.8870   -1.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1514   -3.6310    0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6505   -2.8995    1.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1204   -2.8588    1.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1516   -2.8460   -1.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8705   -2.0702   -0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9027   -3.2913   -0.0414 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  4  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
 12 13  1  0  0  0  0
  9 13  2  0  0  0  0
  2 14  2  0  0  0  0
  2 15  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-05-M177-s001-mod

>  <DOI>
10.3390/M177

$$$$

File : molecules-05-M176-s001.mol

 30 33  0  0  0  0  0  0  0  0999 V2000
   -0.7625    1.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6150    0.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0175    0.6725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6550    0.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5050    1.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8650    1.2200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0175    2.3850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7625    3.3975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8725    0.5325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3700    0.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9650    1.9775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2900    0.6725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8350   -0.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3325   -0.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0825   -2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3325   -3.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8350   -3.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0850   -2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3700   -0.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6725   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9625   -0.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9625    0.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6725    1.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7200    3.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2175    3.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9600    1.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2075    0.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7200    0.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9350   -0.5275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3500   -0.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  1  0  0  0
  4  3  1  1  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  3  7  1  0  0  0  0
  1  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 10 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 10 23  1  0  0  0  0
 11 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 11 28  1  0  0  0  0
 29  9  1  0  0  0  0
 30 12  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-05-M176-s001

>  <DOI>
10.3390/M176

$$$$

File : molecules-05-M176-s001-mod.mol

 30 33  0  0  0  0  0  0  0  0999 V2000
    0.1051    1.0246   -0.3933 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4602   -0.4638   -0.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0756   -0.7906    1.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2970    0.1060    1.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8709    1.5724    1.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2789    1.8012   -0.1461 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1122   -0.5526    2.0467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4179    1.3487   -1.6831 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8747   -0.1565    2.6355 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0782    2.4598    1.2955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9294    1.3283    0.6596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8060   -1.2983   -0.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4994   -2.2365    1.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4921   -2.9354    2.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8809   -4.2617    2.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2766   -4.8891    1.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2831   -4.1904   -0.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8901   -2.8654   -0.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4058    2.9614    2.5413 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5132    3.7755    2.6892 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2932    4.0876    1.5915 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9661    3.5853    0.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8612    2.7677    0.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6813    2.2983    1.6127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6303    2.5769    2.5786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8274    1.8859    2.5910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0759    0.9166    1.6372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1287    0.6410    0.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3592    0.2136    2.6498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5212   -0.8389   -1.8207 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  3  7  1  0  0  0  0
  1  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 10 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 10 23  1  0  0  0  0
 11 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 11 28  1  0  0  0  0
 29  9  1  0  0  0  0
 30 12  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-05-M176-s001-mod

>  <DOI>
10.3390/M176

$$$$

File : molecules-05-M175-s001.mol

 28 30  0  0  0  0  0  0  0  0999 V2000
   -3.5417    1.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2396    2.6198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2396    0.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7396    0.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4688    1.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7396    2.6198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9479    1.3177    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.2396   -0.9844    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.5729    1.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6771   -0.0573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0729   -2.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4688   -2.0573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3750   -0.7552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3750    1.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5729    2.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5729    0.0469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1771    0.0469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3750    1.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1771    2.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8750    1.4427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3750   -1.1510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0417    1.3177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5417    1.3177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9583    1.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6771    0.0469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6771    2.6198    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.7917   -0.5938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6302   -2.4323    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  2  6  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  3  8  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 15 19  2  0  0  0  0
 18 19  1  0  0  0  0
 14 20  1  0  0  0  0
 16 21  1  0  0  0  0
  9 20  1  0  0  0  0
 11 21  1  0  0  0  0
  1 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 18 24  1  0  0  0  0
  7 25  2  0  0  0  0
  7 26  1  0  0  0  0
  8 27  2  0  0  0  0
  8 28  1  0  0  0  0
M  CHG  4   7   1   8   1  26  -1  28  -1
M  END
>  <MOL_ID>
molecules-05-M175-s001

>  <DOI>
10.3390/M175

$$$$

File : molecules-05-M175-s001-mod.mol

 28 30  0  0  0  0  0  0  0  0999 V2000
   -0.0025    1.4099   -0.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0071    0.0376   -0.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1890    2.0768    0.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3776    1.3746    0.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3831    0.0096    0.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1992   -0.6577   -0.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6600   -0.7398    0.0704 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.1841    3.5387    0.4525 N   0  3  0  0  0  0  0  0  0  0  0  0
   -8.8616   -0.9435   -2.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9466    0.1022   -2.5182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6493    2.7309   -1.9461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2979    1.7833   -3.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4243    1.0190   -3.4836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2089    0.0000   -0.7420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0103   -0.7015   -0.7035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2058    1.3859   -0.6397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0150    2.0705   -0.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8092    1.3655   -0.4433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8170   -0.0272   -0.5555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3789   -0.6754   -0.8660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3813    2.0713   -0.7045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2045    2.1168   -0.0855 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4159    1.4302   -0.2404 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5345    2.0881   -0.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7034   -0.1537    0.2970 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6666   -1.9422   -0.1240 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0925    4.2279    0.0241 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2718    4.0520    1.0751 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  2  6  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  3  8  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 15 19  2  0  0  0  0
 18 19  1  0  0  0  0
 14 20  1  0  0  0  0
 16 21  1  0  0  0  0
  9 20  1  0  0  0  0
 11 21  1  0  0  0  0
  1 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 18 24  1  0  0  0  0
  7 25  2  0  0  0  0
  7 26  1  0  0  0  0
  8 27  2  0  0  0  0
  8 28  1  0  0  0  0
M  CHG  4   7   1   8   1  26  -1  28  -1
M  END
>  <MOL_ID>
molecules-05-M175-s001-mod

>  <DOI>
10.3390/M175

$$$$

File : molecules-05-M174-s001.mol

 16 17  0  0  0  0  0  0  0  0999 V2000
   -2.6510    1.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6510   -0.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3542   -0.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0521   -0.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0521    1.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3542    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3698   -0.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2500    0.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3698    1.7760    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    0.5677    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8385   -2.0677    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.9479   -0.9323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500    0.5677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -0.9323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2448   -0.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  8 10  1  0  0  0  0
  7 11  1  0  0  0  0
  2 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-05-M174-s001

>  <DOI>
10.3390/M174

$$$$

File : molecules-05-M174-s001-mod.mol

 16 17  0  0  0  0  0  0  0  0999 V2000
   -0.0168    1.3882    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1987   -0.6822   -0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4192    0.0271   -0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3887    1.4241   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1620    2.0945    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7807   -0.4844   -0.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7207    0.4405   -0.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0321    2.0524   -0.0255 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4492    0.0993   -0.0585 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1408   -2.1826   -0.0471 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1682   -0.6967    0.0095 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8856    0.1649    1.2922 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6227   -1.0497   -0.8763 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1878    1.3525   -0.8500 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3749    0.0685    0.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  8 10  1  0  0  0  0
  7 11  1  0  0  0  0
  2 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-05-M174-s001-mod

>  <DOI>
10.3390/M174

$$$$

File : molecules-05-M173-s001.mol

 63 72  0  0  0  0  0  0  0  0999 V2000
    4.2031   -4.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5521   -3.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4063   -5.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1406   -4.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7656   -2.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1615   -4.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4167   -5.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5573   -3.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5156   -4.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0365   -5.4740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7240   -2.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7240   -3.4792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -3.2448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1094   -2.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1302   -2.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8385   -6.7396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8438   -1.3542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4323   -1.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3958   -0.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6302    0.3906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9583   -0.4688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9792    0.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5625    1.8594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0365   -1.5990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6198   -0.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2500   -1.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2604   -0.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9740    0.3906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8438   -7.8594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3073   -9.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7760   -9.5990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7656   -8.4844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3073   -7.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8490   -3.4219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3490   -3.4219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1302   -2.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3490   -0.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8490   -0.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8646   -0.9740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3698   -0.9740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1250   -2.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3698   -3.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8646   -3.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6042    3.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1302    4.4219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6146    4.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5729    3.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0469    2.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0833    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8177    1.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0521    3.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7865    4.4219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0521    5.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7865    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5521    5.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7760    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5521    8.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7760    9.5990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3073    9.5990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5260    8.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3073    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0521    8.3021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2865    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  3  4  1  0  0  0  0
  2  5  2  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  6 10  1  0  0  0  0
  7  4  2  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  6 12  2  0  0  0  0
 11 14  1  0  0  0  0
  5 15  1  0  0  0  0
  7 16  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 18 21  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 25 28  2  0  0  0  0
 16 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 16 33  1  0  0  0  0
 15 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 15 38  1  0  0  0  0
 14 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 14 43  1  0  0  0  0
 23 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 23 48  1  0  0  0  0
 38 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 11 26  1  0  0  0  0
  2 13  1  0  0  0  0
  5 18  1  0  0  0  0
 22 25  1  0  0  0  0
 19 22  2  0  0  0  0
  4 13  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  1  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
 59 60  1  0  0  0  0
 60 61  2  0  0  0  0
 56 61  1  0  0  0  0
 54 62  2  0  0  0  0
 54 63  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-05-M173-s001

>  <DOI>
10.3390/M173

$$$$

File : molecules-05-M173-s001-mod.mol

 63 72  0  0  0  0  0  0  0  0999 V2000
   -1.1973    2.3315    0.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1362    0.9714   -0.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0677    2.8532   -0.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9183    1.8115   -0.4079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2443    0.1067   -0.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1502    0.8587   -0.8628 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2912    1.9643   -0.6762 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9811   -1.1555   -0.8139 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0095   -0.2996   -1.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4970    0.9541   -1.3140 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1488   -2.5303   -0.5417 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8760   -0.4291   -0.6448 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1713    0.6613   -0.4905 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5089   -3.1153   -0.5487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6040    0.6697   -0.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8527    3.3341   -0.7532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9704   -2.0095   -0.3355 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0890   -1.2894   -0.4231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2663   -3.3066   -0.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6508   -3.4305   -0.7056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1616   -2.1749   -0.7195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3930   -4.4050   -0.2511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9553   -5.7707   -0.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7125   -3.0823   -0.4254 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9963   -4.2280   -0.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0512   -3.3667   -0.2851 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1667   -4.6971    0.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9004   -5.2313    0.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7857    3.7650    0.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3040    5.0405    0.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9024    5.8932   -0.8978 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9789    5.4735   -1.8394 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4559    4.1991   -1.7769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1895    1.3832   -1.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4569    1.9051   -0.9996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1534    1.7257    0.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5861    1.0220    1.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3159    0.4855    1.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4518   -2.7116    0.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7165   -3.2611    0.3882 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0531   -4.2099   -0.5616 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1246   -4.6146   -1.5048 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8543   -4.0781   -1.5011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6156   -6.3393   -1.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1369   -7.6120   -1.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0079   -8.3260    0.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3556   -7.7693    1.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8234   -6.5001    1.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7578   -0.2057    2.1243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5560   -0.3842    3.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7451   -1.1318    4.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6400   -0.2809    4.8179 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9390   -0.8975    5.9521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7427   -0.6935    7.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5630   -0.2486    6.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2971   -0.5893    4.9253 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3986    0.2969    3.8693 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1876   -0.0157    2.7781 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8753   -1.2143    2.7431 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7744   -2.1001    3.7995 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9889   -1.7856    4.8926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7919   -0.0958    7.1669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2931   -1.1758    8.3796 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  3  4  1  0  0  0  0
  2  5  2  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  6 10  1  0  0  0  0
  7  4  2  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  6 12  2  0  0  0  0
 11 14  1  0  0  0  0
  5 15  1  0  0  0  0
  7 16  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 18 21  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 25 28  2  0  0  0  0
 16 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 16 33  1  0  0  0  0
 15 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 15 38  1  0  0  0  0
 14 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 14 43  1  0  0  0  0
 23 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 23 48  1  0  0  0  0
 38 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 11 26  1  0  0  0  0
  2 13  1  0  0  0  0
  5 18  1  0  0  0  0
 22 25  1  0  0  0  0
 19 22  2  0  0  0  0
  4 13  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
 59 60  1  0  0  0  0
 60 61  2  0  0  0  0
 56 61  1  0  0  0  0
 54 62  2  0  0  0  0
 54 63  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-05-M173-s001-mod

>  <DOI>
10.3390/M173

$$$$

File : molecules-05-M172-s001.mol

 34 39  0  0  0  0  0  0  0  0999 V2000
   -3.8125   -2.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8125   -0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4635   -3.1563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1042   -2.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1042   -0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4635   -0.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4635    1.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1563   -0.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1563    1.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1563    2.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5781   -0.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4688    0.7135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5781    1.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    3.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0156    4.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5885    3.7396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6302    2.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1563    2.9063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1979    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7240    2.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7188    0.2656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8125    0.7135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3125    3.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1563   -1.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9896    0.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6563    0.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5521   -1.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0052   -2.8281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4323   -3.3906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6146   -4.5729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2552   -4.5729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7188   -1.2760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0052    0.7969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7813    3.3385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
  2 22  1  1  0  0  0
  9 23  1  6  0  0  0
  8 24  1  1  0  0  0
  2 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
  1 29  1  0  0  0  0
  1  2  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  6  0  0  0
 27 32  2  0  0  0  0
  6 33  1  4  0  0  0
  5 33  1  4  0  0  0
 18 34  1  4  0  0  0
 19 34  1  4  0  0  0
M  END
>  <MOL_ID>
molecules-05-M172-s001

>  <DOI>
10.3390/M172

$$$$

File : molecules-05-M172-s001-mod.mol

 34 39  0  0  0  0  0  0  0  0999 V2000
    0.5692    0.9063   -1.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7057    1.2321   -2.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7460   -0.5772   -1.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3165   -1.0585   -0.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7249   -0.5973   -0.4774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9283    0.6188   -1.3803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2690    0.8818   -2.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7503   -1.6915   -0.6080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1519   -1.1203   -0.9062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1260   -0.3803   -2.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0395   -2.5445    0.6383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3300   -3.2972    0.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0244   -2.3847   -0.8484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4308   -2.0166   -0.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1230   -1.1602   -1.4324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2408   -3.2935   -0.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6028   -2.9320    0.4588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4128   -4.2089    0.6917 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7659   -4.0768    1.3934 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2098   -5.2208    2.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2164   -2.6769    1.8156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6316    0.3375   -3.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6443   -0.1941    0.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3198   -2.6468   -1.7373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9300    2.5636   -2.6350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2300    2.8552   -3.9606 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2075    2.6040   -3.9404 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9138    1.7730   -3.1952 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8099    1.6547   -1.7846 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0904    0.9777   -1.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7961    3.0637   -1.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8610    3.2696   -4.7461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0369    0.6956    0.0536 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6526   -4.3474   -0.0051 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
  2 22  1  0  0  0  0
  9 23  1  0  0  0  0
  8 24  1  0  0  0  0
  2 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
  1 29  1  0  0  0  0
  1  2  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 27 32  2  0  0  0  0
  6 33  1  4  0  0  0
  5 33  1  4  0  0  0
 18 34  1  4  0  0  0
 19 34  1  4  0  0  0
M  END
>  <MOL_ID>
molecules-05-M172-s001-mod

>  <DOI>
10.3390/M172

$$$$

File : molecules-05-M171-s001.mol

 17 17  0  0  0  0  0  0  0  0999 V2000
   -5.1875    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1875   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8906   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8906    1.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3021    1.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4844   -1.5000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -7.7865   -0.7500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -6.4844   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0052    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2917    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5938    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8906    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1927    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4896    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7917    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  7 11  3  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  CHG  2   8   1   9  -1
M  END
>  <MOL_ID>
molecules-05-M171-s001

>  <DOI>
10.3390/M171

$$$$

File : molecules-05-M171-s001-mod.mol

 17 17  0  0  0  0  0  0  0  0999 V2000
   -0.0167    1.3792    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2060   -0.6854   -0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3966    0.0117   -0.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3846    1.4070   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1669    2.0882    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6167    2.1367   -0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2714   -0.7583    0.0102 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.3328   -0.1611    0.0236 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.2579   -1.9762    0.0035 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6268    2.7350   -0.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8933    3.4851   -0.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5971    4.9861   -0.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9136    5.7658   -0.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6174    7.2668   -0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9338    8.0465   -0.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6376    9.5475   -0.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  7 11  3  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  CHG  2   8   1   9  -1
M  END
>  <MOL_ID>
molecules-05-M171-s001-mod

>  <DOI>
10.3390/M171

$$$$

File : molecules-05-M170-s001.mol

 18 19  0  0  0  0  0  0  0  0999 V2000
   -0.2188   -0.5365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5313   -1.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0313   -1.8333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7813   -0.5365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0313    0.7656    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5313    0.7656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2188    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2188   -3.1354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2813   -0.5365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7188   -0.5365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9635    0.9219    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4688    0.7656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8594    2.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9740    3.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2760    2.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4688   -1.8333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7813    2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7813   -3.1354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  8  2  0  0  0  0
  4  9  2  0  0  0  0
  1 10  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 11 15  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
  5 17  1  0  0  0  0
  3 18  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-05-M170-s001

>  <DOI>
10.3390/M170

$$$$

File : molecules-05-M170-s001-mod.mol

 18 19  0  0  0  0  0  0  0  0999 V2000
   -0.0726    1.5024   -0.3983 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0233    0.0347   -0.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1589   -0.5539   -0.7491 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1803    0.1654   -1.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1616    1.5020   -1.3343 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0905    2.2229   -0.9437 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0853    3.4360   -1.0395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8969   -0.6291    0.1191 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1759   -0.4255   -1.6049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2140    2.1781    0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0840    4.5287    0.8676 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1994    3.5771    0.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1878    4.4264   -0.3136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9137    5.7465   -0.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7472    5.9838    0.5476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1116    1.6264    0.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9361    1.9613   -1.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2382   -1.5196   -0.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  8  2  0  0  0  0
  4  9  2  0  0  0  0
  1 10  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 11 15  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
  5 17  1  0  0  0  0
  3 18  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-05-M170-s001-mod

>  <DOI>
10.3390/M170

$$$$

File : molecules-05-M169-s001.mol

  9  8  0  0  0  0  0  0  0  0999 V2000
   -1.3958    0.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1042    0.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8542   -0.6510    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    0.8542    1.9479    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1458   -0.6510    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1458    1.9479    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1510    0.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6042   -1.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4427   -1.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-05-M169-s001

>  <DOI>
10.3390/M169

$$$$

File : molecules-05-M169-s001-mod.mol

  9  8  0  0  0  0  0  0  0  0999 V2000
   -0.0158    1.3133    0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6323   -0.9159   -0.0184 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1586   -0.6954    0.0094 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1449    2.0046    0.0019 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1948    1.9728    0.0184 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1910   -1.2285    1.7311 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4232   -2.5419   -0.9035 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9084    0.1132   -0.9034 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-05-M169-s001-mod

>  <DOI>
10.3390/M169

$$$$

File : molecules-05-M168-s001.mol

 29 33  0  0  0  0  0  0  0  0999 V2000
   -3.4635    4.7813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7604    4.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1563    4.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1563    2.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4635    1.7813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7604    2.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7031    2.0052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1458    3.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9531    4.4219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7344    0.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7448    3.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5677   -0.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5677   -1.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7344   -2.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0313   -1.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0313   -0.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0052    0.4844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1615   -0.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1615   -1.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4948    2.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    2.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7604    3.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    4.6302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4948    4.6302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8750   -2.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8750   -4.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1615   -4.7813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4948   -4.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4948   -2.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  2  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  3  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 10 16  2  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 11 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 11 24  1  0  0  0  0
 19 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 19 29  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-05-M168-s001

>  <DOI>
10.3390/M168

$$$$

File : molecules-05-M168-s001-mod.mol

 29 33  0  0  0  0  0  0  0  0999 V2000
   -0.0165    1.3620    0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1864    2.0753    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4057    1.3738   -0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4037   -0.0137   -0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2048   -0.6957   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4020    2.3321   -0.0171 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7859    3.5560   -0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4847    3.3972    0.0069 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7842    2.0960   -0.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4838    4.8597   -0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4846    1.9714    1.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8515    1.7375    1.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5157    1.6284   -0.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8213    1.7519   -1.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4577    1.9799   -1.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8106    2.0826    2.3893 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5483    1.9514    3.6482 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5975    2.1103    4.8066 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7841    6.0295   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4411    7.2427   -0.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7906    7.3011    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4900    6.1450    0.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8437    4.9261    0.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9590    1.0033    5.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0868    1.1490    6.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8534    2.4018    6.9318 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4926    3.5087    6.4055 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3682    3.3623    5.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  2  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  3  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 10 16  2  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 11 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 11 24  1  0  0  0  0
 19 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 19 29  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-05-M168-s001-mod

>  <DOI>
10.3390/M168

$$$$

File : molecules-05-M167-s001.mol

 29 32  0  0  0  0  0  0  0  0999 V2000
   -2.6354    4.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9323    4.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3333    4.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3333    2.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6354    1.9063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9323    2.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1354    1.8750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2604    2.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2604    4.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5677    4.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8646    4.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8646    2.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5677    1.9063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5365    0.3490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6354    0.3490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8646   -0.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8646   -1.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9323   -0.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9323   -1.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5677   -2.6615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5677   -4.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9115   -4.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2344   -4.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2344   -2.6615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2292   -2.6615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2292   -4.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9323   -4.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6354   -4.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6354   -2.6615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  2  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13  8  2  0  0  0  0
 13 14  1  0  0  0  0
  5 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 15 18  2  0  0  0  0
 18 19  1  0  0  0  0
 17 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 17 24  1  0  0  0  0
 19 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 19 29  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-05-M167-s001

>  <DOI>
10.3390/M167

$$$$

File : molecules-05-M167-s001-mod.mol

 29 32  0  0  0  0  0  0  0  0999 V2000
   -0.2696    1.3563    0.5339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3203    0.0402    0.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9319    2.0385    0.5562 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0977    1.4065    0.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0501    0.0723   -0.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8292   -0.6043   -0.3010 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3110    2.0935    0.1700 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3763    3.4074   -0.2924 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2683    3.9927   -0.8874 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349    5.2950   -1.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5044    6.0246   -1.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6161    5.4585   -0.6250 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5617    4.1460   -0.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6600    3.5795    0.4320 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1926   -0.5607   -0.6882 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3271    4.2361    1.3381 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5779    3.6789    1.8798 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2234   -1.1815   -1.8331 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4111   -1.9640   -2.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2965    4.3806    2.8522 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4671    3.8522    3.3546 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9308    2.6307    2.8985 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2252    1.9303    1.9357 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0498    2.4428    1.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4479   -2.6316   -3.4424 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5636   -3.3624   -3.7927 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6452   -3.4359   -2.9324 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6160   -2.7781   -1.7151 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5098   -2.0383   -1.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  2  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13  8  2  0  0  0  0
 13 14  1  0  0  0  0
  5 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 15 18  2  0  0  0  0
 18 19  1  0  0  0  0
 17 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 17 24  1  0  0  0  0
 19 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 19 29  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-05-M167-s001-mod

>  <DOI>
10.3390/M167

$$$$

File : molecules-05-M166-s001.mol

 24 25  0  0  0  0  0  0  0  0999 V2000
  -11.0052   -0.0313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3698   -0.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2813   -0.0313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7969    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0469    1.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5469    1.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7969    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5469   -1.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0469   -1.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2604   -0.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8542   -0.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9427    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6927    1.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1927    1.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9427    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1927   -1.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6927   -1.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3802   -0.0313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9531   -0.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1302   -0.0313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0938    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1563   -1.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0104    1.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1563   -0.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-05-M166-s001

>  <DOI>
10.3390/M166

$$$$

File : molecules-05-M166-s001-mod.mol

 24 25  0  0  0  0  0  0  0  0999 V2000
   -0.0165    1.3637    0.0095 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1386   -0.6398   -0.0122 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1572   -2.0115   -0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0117   -2.6958   -0.8850 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0255   -4.0755   -0.8877 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1946   -4.7803   -0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3448   -4.1077    0.8248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3258   -2.7282    0.8417 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2150   -6.2871   -0.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2515   -6.7887    0.9641 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2719   -8.2955    0.9557 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -8.9681    0.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1449  -10.3475    0.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3097  -11.0643    0.9408 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4556  -10.3799    1.8063 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4452   -9.0003    1.8124 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3280  -12.4360    0.9329 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3480  -13.0934    2.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3662  -14.4611    2.0490 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3632  -15.1864    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3888  -15.2007    3.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2421    2.1134    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2950    2.0788    0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-05-M166-s001-mod

>  <DOI>
10.3390/M166

$$$$

File : molecules-05-M164-s001.mol

 19 21  0  0  0  0  0  0  0  0999 V2000
    5.2894   -5.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4837   -5.6308    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1025   -6.3944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4724   -7.1776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2793   -7.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2609   -6.3852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7916   -5.9793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7999   -6.8204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6030   -7.0729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0876   -6.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5897   -5.7113    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5379   -4.6933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5222   -8.1227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9251   -6.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3502   -7.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1869   -7.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6014   -6.3652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1690   -5.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3337   -5.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
  4  5  2  0  0  0  0
  1 12  2  0  0  0  0
  5 13  1  0  0  0  0
  3  6  1  0  0  0  0
 10 14  1  0  0  0  0
  7  8  2  0  0  0  0
 14 15  2  0  0  0  0
  7  1  1  0  0  0  0
 15 16  1  0  0  0  0
  1  2  1  0  0  0  0
 16 17  2  0  0  0  0
  2  3  2  0  0  0  0
 17 18  1  0  0  0  0
  3  4  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-05-M164-s001

>  <DOI>
10.3390/M164

$$$$

File : molecules-05-M164-s001-mod.mol

 19 21  0  0  0  0  0  0  0  0999 V2000
   -0.0145    1.2162    0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2182    1.8025    0.0288 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5226    3.0906    0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7640    4.1823    0.0359 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5536    4.3107    0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8734    3.3470    0.0600 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2947    1.8985   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5204    3.2790   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8790    3.4494   -0.0188 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4375    2.2045   -0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4846    1.2953   -0.0223 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0299    5.5749    0.0129 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8883    1.9202   -0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3438    0.6010   -0.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6988    0.3425   -0.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6054    1.3876   -0.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1605    2.6976   -0.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8081    2.9698   -0.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
  4  5  2  0  0  0  0
  1 12  2  0  0  0  0
  5 13  1  0  0  0  0
  3  6  1  0  0  0  0
 10 14  1  0  0  0  0
  7  8  2  0  0  0  0
 14 15  2  0  0  0  0
  7  1  1  0  0  0  0
 15 16  1  0  0  0  0
  1  2  1  0  0  0  0
 16 17  2  0  0  0  0
  2  3  2  0  0  0  0
 17 18  1  0  0  0  0
  3  4  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-05-M164-s001-mod

>  <DOI>
10.3390/M164

$$$$

File : molecules-05-M165-s001.mol

 24 25  0  0  0  0  0  0  0  0999 V2000
  -11.0052   -0.0313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3698   -0.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2813   -0.0313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7969    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0469    1.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5469    1.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7969    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5469   -1.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0469   -1.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2604   -0.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8542   -0.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9427    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6927    1.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1927    1.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9427    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1927   -1.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6927   -1.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3802   -0.0313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9531   -0.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1302   -0.0313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0938    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1563   -1.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0104    1.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1563   -0.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-05-M165-s001

>  <DOI>
10.3390/M165

$$$$

File : molecules-05-M165-s001-mod.mol

 24 25  0  0  0  0  0  0  0  0999 V2000
   -0.0165    1.3637    0.0095 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1386   -0.6398   -0.0122 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1572   -2.0115   -0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0117   -2.6958   -0.8850 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0255   -4.0755   -0.8877 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1946   -4.7803   -0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3448   -4.1077    0.8248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3258   -2.7282    0.8417 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2150   -6.2871   -0.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2515   -6.7887    0.9641 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2719   -8.2955    0.9557 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -8.9681    0.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1449  -10.3475    0.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3097  -11.0643    0.9408 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4556  -10.3799    1.8063 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4452   -9.0003    1.8124 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3280  -12.4360    0.9329 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3480  -13.0934    2.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3662  -14.4611    2.0490 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3632  -15.1864    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3888  -15.2007    3.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2421    2.1134    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2950    2.0788    0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-05-M165-s001-mod

>  <DOI>
10.3390/M165

$$$$

File : molecules-05-M163-s001.mol

 45 49  0  0  0  0  0  0  0  0999 V2000
   -4.7813   -0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7813   -2.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4844   -3.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1927   -2.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1927   -0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4844   -0.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8958   -3.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3958   -2.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3958   -0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8958   -0.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6823   -0.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6823    1.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3958    2.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8958    1.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0938   -0.5365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9583    0.6615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0938    1.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6823   -1.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1927   -3.8229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4844   -4.5729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5625    3.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5625    4.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0313    3.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0313    2.4688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000    2.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5000    1.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9688    4.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0313    0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9688    1.9635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3438    3.1510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6823    2.9063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1927    0.6615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3958    0.6615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0781   -3.0729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3750   -2.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6719   -3.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3750   -0.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6719   -4.5729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9688   -5.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9688   -2.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9688   -3.8229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0781   -1.5781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9688    5.3229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4375    4.5104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9583    4.7292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 11 18  1  6  0  0  0
  4 19  1  6  0  0  0
  3 20  1  6  0  0  0
 17 21  1  1  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 17 30  1  6  0  0  0
 12 31  1  1  0  0  0
  5 32  1  1  0  0  0
 10 32  1  1  0  0  0
  9 33  1  1  0  0  0
  2 34  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 36 40  1  1  0  0  0
 36 41  1  0  0  0  0
  2 42  1  6  0  0  0
 27 43  1  0  0  0  0
 27 44  1  0  0  0  0
 21 45  1  1  0  0  0
M  END
>  <MOL_ID>
molecules-05-M163-s001

>  <DOI>
10.3390/M163

$$$$

File : molecules-05-M163-s001-mod.mol

 45 49  0  0  0  0  0  0  0  0999 V2000
    0.0390    1.3410    0.4929 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0517   -0.1871    0.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8087   -0.7256    1.6935 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2611   -0.2532    1.6241 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2730    1.2787    1.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4733    1.8767    0.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0291   -0.6793    2.8791 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4751   -0.2202    2.6974 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6056    1.2955    2.8223 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    2.0424    2.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9588    1.7048    2.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0608    3.2454    2.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1614    3.6693    1.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7241    3.4313    1.5382 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1588    1.3324    3.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2732    2.2856    2.6711 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5538    3.4926    2.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1670    1.1222    0.9020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7401   -0.6557    0.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7667   -2.2550    1.6874 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9804    4.7930    2.7064 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3373    5.9815    1.9888 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5035    4.9248    2.6469 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9399    6.1596    3.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4401    6.2893    3.3794 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3005    5.5352    4.3603 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9964    7.0576    2.4758 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9476    5.9666    5.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0531    4.0332    4.2061 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7769    3.5359    0.9562 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5809    3.8694    3.5524 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1310    1.9843    2.9315 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5795    1.5469    3.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3140   -0.6795    0.5030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9153   -0.8733   -0.6813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3326   -1.3827   -0.7324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3202   -0.6392   -1.7065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7752   -1.5141   -2.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2518   -1.9112   -2.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4077   -2.7508   -0.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9891   -0.6830   -0.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5398   -0.5340   -0.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0715    7.1506    2.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3798    7.5981    1.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6572    4.7789    3.7473 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 11 18  1  0  0  0  0
  4 19  1  0  0  0  0
  3 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 17 30  1  0  0  0  0
 12 31  1  0  0  0  0
  5 32  1  0  0  0  0
 10 32  1  0  0  0  0
  9 33  1  0  0  0  0
  2 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 36 40  1  0  0  0  0
 36 41  1  0  0  0  0
  2 42  1  0  0  0  0
 27 43  1  0  0  0  0
 27 44  1  0  0  0  0
 21 45  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-05-M163-s001-mod

>  <DOI>
10.3390/M163

$$$$

File : molecules-05-M162-s001.mol

 24 26  0  0  0  0  0  0  0  0999 V2000
    4.1042   -1.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8021   -0.6719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4010   -0.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1042   -2.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4010   -3.6719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4010    0.8281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7031   -1.4323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5052   -2.9219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5052   -1.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2031   -0.6719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0885   -1.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3906   -0.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7604   -1.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2240   -2.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6927   -3.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6979   -1.9063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2292   -0.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7656   -0.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0156    1.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4740    2.5573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4740    3.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0052    3.3594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5417    1.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5469    0.8281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 12 24  1  0  0  0  0
 19 24  1  0  0  0  0
 13 18  1  0  0  0  0
  2  9  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-05-M162-s001

>  <DOI>
10.3390/M162

$$$$

File : molecules-05-M162-s001-mod.mol

 24 26  0  0  0  0  0  0  0  0999 V2000
   -0.0178    1.4608    0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3960    1.9824   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7339    1.9542    1.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0202    1.5800    2.4235 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3284    1.2069   -0.0137 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6243    3.3107    0.0043 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0173   -0.0927   -0.9172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0512   -0.6896   -0.4849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0329   -2.0358   -0.4923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2016   -2.7080   -1.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9985   -4.2226   -0.9569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2518   -4.9373   -1.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5402   -4.9359   -0.9093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5158   -5.7022   -1.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2005   -6.4707   -2.6285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9137   -6.4778   -3.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9247   -5.7074   -2.5125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4860   -5.5304   -2.8301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6926   -6.0811   -3.8378 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6444   -5.7507   -3.9201 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2032   -4.8750   -3.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4225   -4.3252   -2.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9144   -4.6494   -1.9159 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 12 24  1  0  0  0  0
 19 24  1  0  0  0  0
 13 18  1  0  0  0  0
  2  9  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-05-M162-s001-mod

>  <DOI>
10.3390/M162

$$$$

File : molecules-05-M161-s001.mol

 19 19  0  0  0  0  0  0  0  0999 V2000
   -5.1979   -0.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1979   -1.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9010   -2.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6042   -1.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6042   -0.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9010    0.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4948   -2.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3021    0.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0052   -0.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2969    0.3750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0052   -1.8750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5938   -0.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2969    1.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5938    2.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8958    1.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1927    2.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8906    0.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1927   -0.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4948    0.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-05-M161-s001

>  <DOI>
10.3390/M161

$$$$

File : molecules-05-M161-s001-mod.mol

 19 19  0  0  0  0  0  0  0  0999 V2000
   -0.0167    1.3781    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2084   -0.6789   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3960    0.0285   -0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3773    1.4107   -0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1710    2.0855    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2926   -0.7753    0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    2.1819   -0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0905    2.4457   -1.4463 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2266    3.1249   -1.6998 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4049    2.0467   -2.3638 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6335    3.3813   -3.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0548    3.6069   -0.5916 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0812    2.5353   -0.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9460    3.0386    0.9390 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9724    1.9671    1.3122 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0370    4.7099   -3.5528 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4619    4.9777   -4.9980 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8654    6.3062   -5.4671 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-05-M161-s001-mod

>  <DOI>
10.3390/M161

$$$$

File : molecules-05-M160-s001.mol

 19 21  0  0  0  0  0  0  0  0999 V2000
   -4.9844   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6823   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3854   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3854    0.7448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6823    1.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9844    0.7448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0885   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2083   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2083    0.7448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0885    1.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0885    2.9948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0885   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5104    1.4948    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7500   -2.8281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2448   -2.8281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9896   -1.5313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2448   -0.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7500   -0.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  2  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  2  0  0  0  0
  7 12  2  0  0  0  0
  9 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 19  1  0  0  0  0
  8 14  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-05-M160-s001

>  <DOI>
10.3390/M160

$$$$

File : molecules-05-M160-s001-mod.mol

 19 21  0  0  0  0  0  0  0  0999 V2000
    0.0240    1.3810    0.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0431   -0.0048    0.4271 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2393   -0.6782    0.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4217    0.0506   -0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3864    1.4388   -0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1860    2.0969    0.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2862   -2.1561    0.1998 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5762   -2.8464   -0.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7101   -2.1370   -0.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6921   -0.6734   -0.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7205   -0.0521   -0.4330 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2740   -2.8003    0.3868 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2058   -2.9745   -0.5204 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6220   -4.2255   -0.0438 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3798   -4.9634    0.9792 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631   -6.0344    1.5813 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8946   -6.8144    0.5267 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0643   -6.0711   -0.3688 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9094   -5.0020   -1.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  2  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  2  0  0  0  0
  7 12  2  0  0  0  0
  9 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 19  1  0  0  0  0
  8 14  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-05-M160-s001-mod

>  <DOI>
10.3390/M160

$$$$

File : molecules-05-M159-s001.mol

 13 15  0  0  0  0  0  0  0  0999 V2000
   -1.0573   -1.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8073   -2.7240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3698   -2.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0677   -2.7240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8073   -1.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3750   -1.8385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3698   -0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3750    0.4740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0573    0.0573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8073    0.0573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3750    1.9740    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9219    2.7240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6719    2.7240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
  8 10  1  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-05-M159-s001

>  <DOI>
10.3390/M159

$$$$

File : molecules-05-M159-s001-mod.mol

 13 15  0  0  0  0  0  0  0  0999 V2000
   -0.0187    1.5258    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7182   -0.4975   -1.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1536    0.0321   -1.2676 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1328    1.5619   -1.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4167    2.0553   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0218    0.0093   -2.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0425    1.5392   -2.4879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7587    2.0326   -1.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3929    2.0688   -2.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7530    2.0258   -3.6780 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7928    3.4940   -3.7037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1480    1.4940   -4.9065 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
  8 10  1  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-05-M159-s001-mod

>  <DOI>
10.3390/M159

$$$$

File : molecules-05-M158-s001.mol

 41 43  0  0  0  0  0  0  0  0999 V2000
    4.6542   -4.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4387   -6.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6958   -6.8523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6542   -6.8523    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9155   -6.1220    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9155   -5.0762    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3083   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0083   -4.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0083   -5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1667   -7.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0904   -7.8164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8741   -6.0270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3993   -6.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2284   -5.8941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1891   -6.2968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0182   -5.6662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3207   -7.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6999   -4.3376    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4387   -5.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3695   -4.6018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2059   -3.5699    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1741   -3.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9424   -2.8332    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.9486   -3.1026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6726   -1.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4634   -3.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0068   -3.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1039   -2.9930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1024   -1.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2026   -3.5151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3875   -7.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3459   -7.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8183   -7.9112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7766   -7.9033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2626   -6.9973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2490   -8.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1257   -7.8110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7202   -8.6553    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2328   -9.5759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7612   -8.6172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1918   -9.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  9  1  1  0  0  0
  2  3  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
  4 10  1  0  0  0  0
 21 23  1  1  0  0  0
  3  4  1  0  0  0  0
 23 24  1  0  0  0  0
  3 11  2  0  0  0  0
 23 25  1  0  0  0  0
  4  5  1  0  0  0  0
 23 26  1  0  0  0  0
  7 12  2  0  0  0  0
  8 27  1  0  0  0  0
  5  6  1  0  0  0  0
 27 28  2  0  0  0  0
  2 13  1  0  0  0  0
 28 29  1  0  0  0  0
  6  1  1  0  0  0  0
 28 30  1  0  0  0  0
 13 14  1  0  0  0  0
  5 31  1  0  0  0  0
 31 32  1  0  0  0  0
 14 15  2  0  0  0  0
 32 33  1  0  0  0  0
  4  7  1  1  0  0  0
 33 34  2  0  0  0  0
 15 16  1  0  0  0  0
 34 35  1  0  0  0  0
 18  7  1  1  0  0  0
 34 36  1  0  0  0  0
 15 17  1  0  0  0  0
 10 37  2  0  0  0  0
 18 19  1  0  0  0  0
 10 38  1  0  0  0  0
  1 18  1  0  0  0  0
 38 39  1  0  0  0  0
  6  8  1  1  0  0  0
 38 40  1  0  0  0  0
 19  2  2  0  0  0  0
 39 41  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-05-M158-s001

>  <DOI>
10.3390/M158

$$$$

File : molecules-05-M158-s001-mod.mol

 41 43  0  0  0  0  0  0  0  0999 V2000
   -0.8039    3.9253   -2.7196 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3038    3.3123   -3.4957 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4609    2.9605   -2.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6257    3.5859   -1.0515 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3721    2.7152   -0.8584 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3472    2.5599   -2.1990 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1333    4.9433   -1.5578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5664    1.6536   -2.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5592    3.3791    0.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4160    3.7316    0.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2939    2.1282   -1.8465 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3227    5.9847   -0.9765 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1632    2.6529   -4.5434 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4750    3.3866   -4.6517 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6035    2.7316   -4.5343 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5897    1.2439   -4.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9153    3.4659   -4.6391 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4047    4.8401   -2.8766 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3891    4.2361   -3.8646 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2013    4.8013   -5.0628 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2302    5.8868   -4.9990 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0282    6.1840   -3.4908 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7753    7.1255   -5.7128 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.0047    7.5241   -5.1032 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0198    6.7982   -7.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2404    8.2646   -5.6049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1812    1.3631   -3.3622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4521    1.6053   -3.5675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3126    2.1194   -2.4422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0536    1.3700   -4.9291 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7840    1.3333   -0.3470 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2708    1.4488    1.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1711    0.1039    1.7714 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4563   -0.0323    2.8607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1734    1.1760    3.5047 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2636   -1.3972    3.4698 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9366    3.3801    1.2745 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8046    4.3159    0.1864 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.1382    4.9247    1.5498 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8135    3.2130   -0.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    5.6267    1.4766 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  9  1  0  0  0  0
  2  3  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
  4 10  1  0  0  0  0
 21 23  1  0  0  0  0
  3  4  1  0  0  0  0
 23 24  1  0  0  0  0
  3 11  2  0  0  0  0
 23 25  1  0  0  0  0
  4  5  1  0  0  0  0
 23 26  1  0  0  0  0
  7 12  2  0  0  0  0
  8 27  1  0  0  0  0
  5  6  1  0  0  0  0
 27 28  2  0  0  0  0
  2 13  1  0  0  0  0
 28 29  1  0  0  0  0
  6  1  1  0  0  0  0
 28 30  1  0  0  0  0
 13 14  1  0  0  0  0
  5 31  1  0  0  0  0
 31 32  1  0  0  0  0
 14 15  2  0  0  0  0
 32 33  1  0  0  0  0
  4  7  1  0  0  0  0
 33 34  2  0  0  0  0
 15 16  1  0  0  0  0
 34 35  1  0  0  0  0
 18  7  1  0  0  0  0
 34 36  1  0  0  0  0
 15 17  1  0  0  0  0
 10 37  2  0  0  0  0
 18 19  1  0  0  0  0
 10 38  1  0  0  0  0
  1 18  1  0  0  0  0
 38 39  1  0  0  0  0
  6  8  1  0  0  0  0
 38 40  1  0  0  0  0
 19  2  2  0  0  0  0
 39 41  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-05-M158-s001-mod

>  <DOI>
10.3390/M158

$$$$

File : molecules-05-M157-s001.mol

 23 23  0  0  0  0  0  0  0  0999 V2000
    1.3021    1.8698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3021    0.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5990   -0.3802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9010    0.3698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9010    1.8698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5990    2.6302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5990    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5990   -1.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3021   -2.6198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0104   -1.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2865   -2.6198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5833   -1.8750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0104   -0.3802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0104    2.6302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1875    2.6302    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2865    1.8698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8854   -2.6198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1823   -1.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8854   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5833    2.6302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2865    0.3698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5833   -0.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8854    0.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2 13  2  0  0  0  0
  1 14  1  0  0  0  0
  5 15  1  0  0  0  0
 14 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-05-M157-s001

>  <DOI>
10.3390/M157

$$$$

File : molecules-05-M157-s001-mod.mol

 23 23  0  0  0  0  0  0  0  0999 V2000
   -0.0162    1.3420    0.0094 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1639   -0.6812   -0.0123 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3897   -0.0051   -0.0204 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4122    1.2991   -0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1425    2.0331    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1342    3.2501    0.0079 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1465   -2.1461   -0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1279   -2.6161   -1.3684 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4077   -2.6083   -2.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2687   -3.1283   -3.4365 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4510   -2.2093   -4.2078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0481   -0.6171    0.0088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2949    2.0568    0.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0581    2.2301   -0.0242 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7267    2.2942    1.4436 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2307   -2.5224   -5.4944 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3913   -1.6160   -6.3574 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7055   -3.5309   -5.9606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0370    1.9061    2.3566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8774    2.9368    1.6978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2301    3.1301    3.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5634    3.8751    3.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2 13  2  0  0  0  0
  1 14  1  0  0  0  0
  5 15  1  0  0  0  0
 14 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-05-M157-s001-mod

>  <DOI>
10.3390/M157

$$$$

File : molecules-05-M156-s001.mol

 20 20  0  0  0  0  0  0  0  0999 V2000
    1.3021    1.8750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3021    0.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5990   -0.3750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8958    0.3750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8958    1.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5990    2.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5990    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5990   -1.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3021   -2.6198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0052   -1.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2917   -2.6198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5885   -1.8750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0052   -0.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0052    2.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1927    2.6250    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2917    1.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5885    2.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8854   -2.6198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8854   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1875   -1.8750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2 13  2  0  0  0  0
  1 14  1  0  0  0  0
  5 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
M  END
>  <MOL_ID>
molecules-05-M156-s001

>  <DOI>
10.3390/M156

$$$$

File : molecules-05-M156-s001-mod.mol

 20 20  0  0  0  0  0  0  0  0999 V2000
   -0.0162    1.3420    0.0094 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1639   -0.6812   -0.0123 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3897   -0.0051   -0.0204 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4122    1.2991   -0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1425    2.0331    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1342    3.2501    0.0079 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1465   -2.1461   -0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1279   -2.6161   -1.3684 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4077   -2.6083   -2.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2687   -3.1283   -3.4365 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4510   -2.2093   -4.2078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0481   -0.6171    0.0088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2949    2.0568    0.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0581    2.2301   -0.0242 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7267    2.2942    1.4436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9974    3.5091    1.8521 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2307   -2.5224   -5.4944 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3913   -1.6160   -6.3574 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7055   -3.5309   -5.9606 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2 13  2  0  0  0  0
  1 14  1  0  0  0  0
  5 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
M  END
>  <MOL_ID>
molecules-05-M156-s001-mod

>  <DOI>
10.3390/M156

$$$$

File : molecules-05-M155-s001.mol

 24 25  0  0  0  0  0  0  0  0999 V2000
    1.3021    1.8698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3021    0.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5990   -0.3802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9010    0.3698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9010    1.8698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5990    2.6302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5990    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5990   -1.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3021   -2.6198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0104   -1.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2865   -2.6198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5833   -1.8750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0104   -0.3802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0104    2.6302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1875    2.6302    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2865    1.8698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8854   -2.6198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1823   -1.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8854   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5833    2.6302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8854    1.8698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8854    0.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5833   -0.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2865    0.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2 13  2  0  0  0  0
  1 14  1  0  0  0  0
  5 15  1  0  0  0  0
 14 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 16 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 16 24  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-05-M155-s001

>  <DOI>
10.3390/M155

$$$$

File : molecules-05-M155-s001-mod.mol

 24 25  0  0  0  0  0  0  0  0999 V2000
   -0.0162    1.3420    0.0094 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1639   -0.6812   -0.0123 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3897   -0.0051   -0.0204 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4122    1.2991   -0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1425    2.0331    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1342    3.2501    0.0079 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1465   -2.1461   -0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1279   -2.6161   -1.3684 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4077   -2.6083   -2.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2687   -3.1283   -3.4365 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4510   -2.2093   -4.2078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0481   -0.6171    0.0088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2949    2.0568    0.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0581    2.2301   -0.0242 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7267    2.2942    1.4436 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2307   -2.5224   -5.4944 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3913   -1.6160   -6.3574 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7055   -3.5309   -5.9606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3405    3.4480    2.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7365    3.6657    3.4061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5190    2.7298    4.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9059    1.5764    3.3998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5135    1.3607    2.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2 13  2  0  0  0  0
  1 14  1  0  0  0  0
  5 15  1  0  0  0  0
 14 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 16 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 16 24  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-05-M155-s001-mod

>  <DOI>
10.3390/M155

$$$$

File : molecules-05-M154-s001.mol

 19 19  0  0  0  0  0  0  0  0999 V2000
    1.3021    1.8750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3021    0.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5990   -0.3750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8958    0.3750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8958    1.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5990    2.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5990    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5990   -1.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3021   -2.6198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0052   -1.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2917   -2.6198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5885   -1.8750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0052   -0.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0052    2.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1927    2.6250    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2917    1.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8854   -2.6198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8854   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1875   -1.8750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2 13  2  0  0  0  0
  1 14  1  0  0  0  0
  5 15  1  0  0  0  0
 14 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
M  END
>  <MOL_ID>
molecules-05-M154-s001

>  <DOI>
10.3390/M154

$$$$

File : molecules-05-M154-s001-mod.mol

 19 19  0  0  0  0  0  0  0  0999 V2000
   -0.0162    1.3420    0.0094 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1639   -0.6812   -0.0123 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3897   -0.0051   -0.0204 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4122    1.2991   -0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1425    2.0331    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1342    3.2501    0.0079 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1465   -2.1461   -0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1279   -2.6161   -1.3684 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4077   -2.6083   -2.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2687   -3.1283   -3.4365 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4510   -2.2093   -4.2078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0481   -0.6171    0.0088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2949    2.0568    0.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0581    2.2301   -0.0242 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7332    2.2978    1.4653 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2307   -2.5224   -5.4944 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3913   -1.6160   -6.3574 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7055   -3.5309   -5.9606 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2 13  2  0  0  0  0
  1 14  1  0  0  0  0
  5 15  1  0  0  0  0
 14 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
M  END
>  <MOL_ID>
molecules-05-M154-s001-mod

>  <DOI>
10.3390/M154

$$$$

File : molecules-05-M153-s001.mol

 18 18  0  0  0  0  0  0  0  0999 V2000
    1.3021    1.8750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3021    0.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5990   -0.3750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8958    0.3750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8958    1.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5990    2.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5990    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5990   -1.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3021   -2.6198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0052   -1.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2917   -2.6198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5885   -1.8750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0052   -0.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0052    2.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1927    2.6250    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.8854   -2.6198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8854   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1875   -1.8750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2 13  2  0  0  0  0
  1 14  1  0  0  0  0
  5 15  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
M  END
>  <MOL_ID>
molecules-05-M153-s001

>  <DOI>
10.3390/M153

$$$$

File : molecules-05-M153-s001-mod.mol

 18 18  0  0  0  0  0  0  0  0999 V2000
   -0.0162    1.3420    0.0094 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1639   -0.6812   -0.0123 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3897   -0.0051   -0.0204 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4122    1.2991   -0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1425    2.0331    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1342    3.2501    0.0079 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1465   -2.1461   -0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1279   -2.6161   -1.3684 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4077   -2.6083   -2.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2687   -3.1283   -3.4365 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4510   -2.2093   -4.2078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0481   -0.6171    0.0088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2949    2.0568    0.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0581    2.2301   -0.0242 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.2307   -2.5224   -5.4944 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3913   -1.6160   -6.3574 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7055   -3.5309   -5.9606 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2 13  2  0  0  0  0
  1 14  1  0  0  0  0
  5 15  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
M  END
>  <MOL_ID>
molecules-05-M153-s001-mod

>  <DOI>
10.3390/M153

$$$$

File : molecules-05-M152-s001.mol

 22 22  0  0  0  0  0  0  0  0999 V2000
    1.9427    1.8698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9427    0.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2396   -0.3802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5417    0.3698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5417    1.8698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2396    2.6302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2396    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2396   -1.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9427   -2.6198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6510   -1.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6458   -2.6198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9427   -1.8750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6510   -0.3802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6510    2.6302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6458    1.8698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2448   -2.6198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5417   -1.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2448   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9427    2.6302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6458    0.3698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9427   -0.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2448    0.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2 13  2  0  0  0  0
  1 14  1  0  0  0  0
 14 15  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-05-M152-s001

>  <DOI>
10.3390/M152

$$$$

File : molecules-05-M152-s001-mod.mol

 22 22  0  0  0  0  0  0  0  0999 V2000
   -0.0162    1.3420    0.0094 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1641   -0.6809   -0.0127 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3896   -0.0041   -0.0207 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4115    1.2997   -0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1425    2.0330    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1342    3.2501    0.0083 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1474   -2.1458   -0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1288   -2.6153   -1.3694 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4085   -2.6068   -2.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2696   -3.1264   -3.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4513   -2.2075   -4.2088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0479   -0.6172    0.0091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2949    2.0569    0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7266    2.2943    1.4435 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2311   -2.5202   -5.4954 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3911   -1.6138   -6.3580 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7062   -3.5284   -5.9620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0370    1.9062    2.3566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8774    2.9369    1.6977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2301    3.1302    3.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5634    3.8753    3.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2 13  2  0  0  0  0
  1 14  1  0  0  0  0
 14 15  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-05-M152-s001-mod

>  <DOI>
10.3390/M152

$$$$

File : molecules-05-M151-s001.mol

 19 19  0  0  0  0  0  0  0  0999 V2000
    1.9479    1.8750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9479    0.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2448   -0.3750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5417    0.3750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5417    1.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2448    2.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2448    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2448   -1.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9479   -2.6198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6510   -1.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6458   -2.6198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9427   -1.8750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6458   -0.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6510    2.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6458    1.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9427    2.6198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2396   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2396   -2.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5417   -1.8750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2 13  2  0  0  0  0
  1 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 12 18  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
>  <MOL_ID>
molecules-05-M151-s001

>  <DOI>
10.3390/M151

$$$$

File : molecules-05-M151-s001-mod.mol

 19 19  0  0  0  0  0  0  0  0999 V2000
   -0.0162    1.3420    0.0094 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1641   -0.6809   -0.0127 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3896   -0.0041   -0.0207 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4115    1.2997   -0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1425    2.0330    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1342    3.2501    0.0083 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1474   -2.1458   -0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1288   -2.6153   -1.3694 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4085   -2.6068   -2.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2696   -3.1264   -3.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4513   -2.2075   -4.2088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0479   -0.6172    0.0091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2949    2.0569    0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7266    2.2943    1.4435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9973    3.5092    1.8521 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3911   -1.6138   -6.3580 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2311   -2.5202   -5.4954 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7062   -3.5284   -5.9620 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2 13  2  0  0  0  0
  1 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 12 18  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
>  <MOL_ID>
molecules-05-M151-s001-mod

>  <DOI>
10.3390/M151

$$$$

File : molecules-05-M150-s001.mol

 23 24  0  0  0  0  0  0  0  0999 V2000
    1.9375    1.8698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9375    0.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2396   -0.3802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5417    0.3698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5417    1.8698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2396    2.6302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2396    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2396   -1.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9375   -2.6198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6458   -1.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6510   -2.6198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9479   -1.8750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6458   -0.3802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6458    2.6302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6510    1.8698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9479    2.6302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2552    1.8698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2552    0.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9479   -0.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6510    0.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2552   -2.6198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2552   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5417   -1.8750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2 13  2  0  0  0  0
  1 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 12 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
M  END
>  <MOL_ID>
molecules-05-M150-s001

>  <DOI>
10.3390/M150

$$$$

File : molecules-05-M150-s001-mod.mol

 23 24  0  0  0  0  0  0  0  0999 V2000
   -0.0162    1.3420    0.0094 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1641   -0.6809   -0.0127 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3896   -0.0041   -0.0207 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4115    1.2997   -0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1425    2.0330    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1342    3.2501    0.0083 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1474   -2.1458   -0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1288   -2.6153   -1.3694 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4085   -2.6068   -2.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2696   -3.1264   -3.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4513   -2.2075   -4.2088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0479   -0.6172    0.0091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2949    2.0569    0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7266    2.2943    1.4435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3405    3.4481    2.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7365    3.6658    3.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5190    2.7300    4.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9059    1.5766    3.3998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5135    1.3609    2.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2311   -2.5202   -5.4954 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3911   -1.6138   -6.3580 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7062   -3.5284   -5.9620 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2 13  2  0  0  0  0
  1 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 12 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
M  END
>  <MOL_ID>
molecules-05-M150-s001-mod

>  <DOI>
10.3390/M150

$$$$

File : molecules-05-M149-s001.mol

 18 18  0  0  0  0  0  0  0  0999 V2000
    1.9479    1.8750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9479    0.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2448   -0.3750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5417    0.3750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5417    1.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2448    2.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2448    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2448   -1.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9479   -2.6198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6510   -1.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6458   -2.6198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9427   -1.8750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6510   -0.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6510    2.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6458    1.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2396   -2.6198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2396   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5417   -1.8750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2 13  2  0  0  0  0
  1 14  1  0  0  0  0
 14 15  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
M  END
>  <MOL_ID>
molecules-05-M149-s001

>  <DOI>
10.3390/M149

$$$$

File : molecules-05-M149-s001-mod.mol

 18 18  0  0  0  0  0  0  0  0999 V2000
   -0.0162    1.3420    0.0094 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1641   -0.6809   -0.0127 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3896   -0.0041   -0.0207 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4115    1.2997   -0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1425    2.0330    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1342    3.2501    0.0083 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1474   -2.1458   -0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1288   -2.6153   -1.3694 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4085   -2.6068   -2.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2696   -3.1264   -3.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4513   -2.2075   -4.2088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0479   -0.6172    0.0091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2949    2.0569    0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7332    2.2979    1.4653 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2311   -2.5202   -5.4954 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3911   -1.6138   -6.3580 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7062   -3.5284   -5.9620 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2 13  2  0  0  0  0
  1 14  1  0  0  0  0
 14 15  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
M  END
>  <MOL_ID>
molecules-05-M149-s001-mod

>  <DOI>
10.3390/M149

$$$$

File : molecules-05-M148-s001.mol

 17 17  0  0  0  0  0  0  0  0999 V2000
    1.9479    1.8750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9479    0.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2448   -0.3750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5417    0.3750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5417    1.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2448    2.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2448    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2448   -1.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9479   -2.6198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6510   -1.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6458   -2.6198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9427   -1.8750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6510   -0.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6510    2.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2396   -2.6198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2396   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5417   -1.8750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2 13  2  0  0  0  0
  1 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
>  <MOL_ID>
molecules-05-M148-s001

>  <DOI>
10.3390/M148

$$$$

File : molecules-05-M148-s001-mod.mol

 17 17  0  0  0  0  0  0  0  0999 V2000
   -0.0162    1.3420    0.0094 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1641   -0.6809   -0.0127 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3896   -0.0041   -0.0207 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4115    1.2997   -0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1425    2.0330    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1342    3.2501    0.0083 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1474   -2.1458   -0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1288   -2.6153   -1.3694 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4085   -2.6068   -2.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2696   -3.1264   -3.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4513   -2.2075   -4.2088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0479   -0.6172    0.0091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2949    2.0569    0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2311   -2.5202   -5.4954 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3911   -1.6138   -6.3580 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7062   -3.5284   -5.9620 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2 13  2  0  0  0  0
  1 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
>  <MOL_ID>
molecules-05-M148-s001-mod

>  <DOI>
10.3390/M148

$$$$

File : molecules-05-M147-s001.mol

 42 45  0  0  0  0  0  0  0  0999 V2000
   -1.2917   -1.8698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2917   -3.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0052   -4.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2969   -3.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2969   -1.8698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0052   -1.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0052    0.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5938   -1.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5938   -4.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0052   -5.6198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5885   -4.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5885   -1.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0052    1.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0052    3.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8958   -4.8698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8854   -4.8698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1823   -5.6198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1927   -5.6198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2969    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2969    5.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0052    6.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2917    5.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2917    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4844   -4.8698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7865   -5.6198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7865   -7.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4844   -7.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1823   -7.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1927   -7.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4896   -7.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7813   -7.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7813   -5.6198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4896   -4.8698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5938    3.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5885    3.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0052    7.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4896   -3.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8958   -7.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0833   -7.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8854   -7.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4844   -3.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0833   -7.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  3 10  1  0  0  0  0
  2 11  1  0  0  0  0
  1 12  1  0  0  0  0
  7 13  3  0  0  0  0
 13 14  1  0  0  0  0
  9 15  3  0  0  0  0
 11 16  3  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 14 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 14 23  1  0  0  0  0
 17 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 17 28  1  0  0  0  0
 18 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 23 35  1  0  0  0  0
 21 36  1  0  0  0  0
 33 37  1  0  0  0  0
 29 38  1  0  0  0  0
 31 39  1  0  0  0  0
 28 40  1  0  0  0  0
 24 41  1  0  0  0  0
 26 42  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-05-M147-s001

>  <DOI>
10.3390/M147

$$$$

File : molecules-05-M147-s001-mod.mol

 42 45  0  0  0  0  0  0  0  0999 V2000
   -0.0168    1.3913    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2199   -0.6853   -0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4189    0.0288   -0.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000    1.4242   -0.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1821    2.1055    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1627    3.5373    0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6947    2.1954   -0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6686   -0.6702   -0.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2404   -2.1922   -0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2282   -0.7369    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3320    2.1270    0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1467    4.7112    0.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1273    6.1431    0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6931   -1.2433   -0.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2368   -1.3377    0.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4671   -2.0705    0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9428   -1.9424   -0.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0902    6.8286    0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1011    8.2077    0.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0897    8.9125    0.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2992    8.2404    0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3258    6.8615    0.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4520   -3.4677    0.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6409   -4.1668    0.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8466   -3.4878    0.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8693   -2.1042    0.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6883   -1.3918    0.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1453   -1.2306   -0.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3451   -1.9107   -0.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3599   -3.2944   -0.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1731   -4.0059   -0.0838 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9657   -3.3395   -0.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3881    6.0629    0.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6440    6.1314   -0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0692   10.4193    0.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6743   -4.1161   -0.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1312    0.2763   -0.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6751   -4.0301   -0.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7151    0.1149    0.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1400   -4.2089    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1413   -4.2590    0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  3 10  1  0  0  0  0
  2 11  1  0  0  0  0
  1 12  1  0  0  0  0
  7 13  3  0  0  0  0
 13 14  1  0  0  0  0
  9 15  3  0  0  0  0
 11 16  3  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 14 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 14 23  1  0  0  0  0
 17 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 17 28  1  0  0  0  0
 18 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 23 35  1  0  0  0  0
 21 36  1  0  0  0  0
 33 37  1  0  0  0  0
 29 38  1  0  0  0  0
 31 39  1  0  0  0  0
 28 40  1  0  0  0  0
 24 41  1  0  0  0  0
 26 42  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-05-M147-s001-mod

>  <DOI>
10.3390/M147

$$$$

File : molecules-05-M146-s001.mol

 30 32  0  0  0  0  0  0  0  0999 V2000
   -0.3594    0.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3854   -1.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3594   -2.5833    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3854    1.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8594    0.0104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3594    2.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3854    3.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3594    5.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8594    5.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5938    3.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8594    2.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0938    3.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9010    3.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6510    2.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6510    5.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9010   -1.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6510   -2.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9010   -3.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6510   -5.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1354   -5.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8698   -3.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1354   -2.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3854   -3.8958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8594   -2.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1094   -1.2865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6250   -1.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1302   -1.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8698   -2.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1302   -3.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6250   -3.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  6  4  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6 11  1  0  0  0  0
 10 12  1  6  0  0  0
  7 13  1  1  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
  3 23  2  0  0  0  0
  3 24  1  0  0  0  0
  3 25  2  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 24 30  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-05-M146-s001

>  <DOI>
10.3390/M146

$$$$

File : molecules-05-M146-s001-mod.mol

 30 32  0  0  0  0  0  0  0  0999 V2000
    0.5613    0.8442   -0.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0610   -0.5673    0.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2851   -0.8809    1.8603 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8806    1.0901   -0.0870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2251    1.7540   -0.1779 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2904    2.4732   -0.2524 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6307    2.6957    0.4510 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0624    4.1531    0.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2104    4.4665   -1.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8700    4.2440   -1.9169 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4383    2.7866   -1.7427 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0179    4.5574   -3.4072 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4828    2.3823    1.9412 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8526    2.4637    2.6179 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5353    3.3970    2.5842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2206   -0.7547   -0.7070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9044   -0.6364   -2.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4440   -1.7367   -2.8744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1539   -1.6281   -4.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3246   -0.4193   -4.8701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7858    0.6808   -4.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0801    0.5711   -2.8254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8226   -0.4974    2.6636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5445    0.2797    2.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9073   -2.1475    2.0268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8749   -0.0517    2.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8630    0.8589    2.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5207    2.1007    2.9241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1904    2.4318    3.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2024    1.5196    2.7808 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  6  4  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6 11  1  0  0  0  0
 10 12  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
  3 23  2  0  0  0  0
  3 24  1  0  0  0  0
  3 25  2  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 24 30  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-05-M146-s001-mod

>  <DOI>
10.3390/M146

$$$$

File : molecules-05-M145-s001.mol

 23 24  0  0  0  0  0  0  0  0999 V2000
   -0.0781    0.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6667   -1.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0781   -2.3906    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6667    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5781    0.2031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0781    2.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6667    4.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0781    5.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5781    5.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3125    4.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5781    2.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8125    4.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1823    4.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9323    2.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9323    5.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8281   -3.6875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3750   -1.6406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2188   -3.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2188   -4.6406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5208   -5.3906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8177   -4.6406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8177   -3.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5208   -2.3906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  4  6  1  4  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6 11  1  0  0  0  0
 10 12  1  6  0  0  0
  7 13  1  1  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  3 16  2  0  0  0  0
  3 17  2  0  0  0  0
  3 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-05-M145-s001

>  <DOI>
10.3390/M145

$$$$

File : molecules-05-M145-s001-mod.mol

 23 24  0  0  0  0  0  0  0  0999 V2000
    0.0030    1.4828    0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0323   -0.0239    0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6659   -0.6617    0.0123 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1522    2.1764    0.0030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0549    2.0665    0.0102 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0481    3.6246    0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2616    4.2213    0.7228 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1519    5.7473    0.7269 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1071    6.2594   -0.7142 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8936    5.6627   -1.4300 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0034    4.1367   -1.4341 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8489    6.1748   -2.8710 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3063    3.7092    2.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5906    4.1956    2.8383 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0943    4.2405    2.9317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2981   -0.3808    1.2536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3120   -0.3751   -1.2204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4776   -2.4136    0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3969   -3.1036    1.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2492   -4.4780    1.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825   -5.1625   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2640   -4.4726   -1.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4161   -3.0987   -1.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  4  6  1  4  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6 11  1  0  0  0  0
 10 12  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  3 16  2  0  0  0  0
  3 17  2  0  0  0  0
  3 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-05-M145-s001-mod

>  <DOI>
10.3390/M145

$$$$

File : molecules-05-M144-s001.mol

 27 29  0  0  0  0  0  0  0  0999 V2000
   -4.5260    4.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5260    2.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1719    1.6406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8177    2.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8177    4.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1719    4.7656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5260   -2.4219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5260   -3.9844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1719   -4.7656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8177   -3.9844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8177   -2.4219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1719   -1.4844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0625    1.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8594    0.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0938   -1.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5313   -1.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7344    0.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5000    1.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1719    0.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6094    0.0417    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2552    0.8281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0990    0.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4479    0.8281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8021    0.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1563    0.8281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5104    0.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8646    0.8281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 17 19  1  0  0  0  0
  3 19  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-05-M144-s001

>  <DOI>
10.3390/M144

$$$$

File : molecules-05-M144-s001-mod.mol

 27 29  0  0  0  0  0  0  0  0999 V2000
    1.4204    1.2962    0.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6022   -0.0473    0.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9102   -0.9980   -0.4290 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0361   -0.6050   -1.4252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1464    0.7385   -1.6942 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5466    1.6891   -0.9683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7514   -4.0926   -0.5189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5541   -4.8436   -1.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3713   -4.7833   -2.7260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3862   -3.9716   -3.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4168   -3.2210   -2.4184 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2340   -3.2814   -1.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6318   -2.4646   -1.4937 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2028   -3.5004   -0.7781 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4490   -4.2003    0.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1243   -3.8645    0.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5533   -2.8288   -0.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3071   -2.1288   -1.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1091   -2.4627   -0.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6635   -2.7998    1.5901 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0161   -2.1264    1.7169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5952   -2.4562    3.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0118   -1.8882    3.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5909   -2.2180    4.5783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0075   -1.6500    4.6852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5866   -1.9798    6.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9097   -1.4493    6.1623 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 17 19  1  0  0  0  0
  3 19  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-05-M144-s001-mod

>  <DOI>
10.3390/M144

$$$$

File : molecules-05-M143-s001.mol

 21 22  0  0  0  0  0  0  0  0999 V2000
    0.6000   -2.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6968   -3.4875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6968   -4.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6000   -5.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9021   -4.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9021   -3.4875    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    3.0167   -2.4823    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4073   -1.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9125   -1.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0927   -0.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5562   -0.4667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2979    1.2937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9989   -5.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1990   -5.7375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1573    0.1843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7646    2.3562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3739    3.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6573    0.1843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6573    2.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9073    1.4864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4073    1.4864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  1  2  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  9 10  1  0  0  0  0
  3 13  1  0  0  0  0
  5 14  1  0  0  0  0
  8 15  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 18 21  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-05-M143-s001

>  <DOI>
10.3390/M143

$$$$

File : molecules-05-M143-s001-mod.mol

 21 22  0  0  0  0  0  0  0  0999 V2000
   -0.0160    1.3287    0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1388   -0.6708   -0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3514    0.0140   -0.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3438    1.3929   -0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1451    2.0466    0.0021 N   0  0  3  0  0  0  0  0  0  0  0  0
    0.8214    3.4076    0.0121 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4823    3.5484    0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0728    2.2626    0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4591    1.9695    0.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0635    1.8535   -1.0218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1090    1.8191    1.2009 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1264   -2.1777   -0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5046    2.0864   -0.0198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1692    4.7585    0.0377 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5058    1.5247    1.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0657    1.3906    2.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4276    6.0219    0.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6244    9.6815    0.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6387    8.5114    0.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4133    7.1920    0.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  1  2  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  9 10  1  0  0  0  0
  3 13  1  0  0  0  0
  5 14  1  0  0  0  0
  8 15  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 18 21  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-05-M143-s001-mod

>  <DOI>
10.3390/M143

$$$$

File : molecules-05-M142-s001.mol

 24 26  0  0  0  0  0  0  0  0999 V2000
    0.3542    1.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4458    1.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2958    0.5417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5542    0.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9542    1.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2458    1.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9542   -0.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8542   -0.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3042   -1.2083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1542   -1.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2542   -0.1083    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4042    0.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8542   -1.5583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0042    0.3917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7542   -0.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5042    0.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3542    0.0917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9042    0.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4542    1.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6042    1.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0042    0.7917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0042   -0.9083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7542    0.8417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8542    0.9917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 16 20  2  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-05-M142-s001

>  <DOI>
10.3390/M142

$$$$

File : molecules-05-M142-s001-mod.mol

 24 26  0  0  0  0  0  0  0  0999 V2000
   -0.0162    1.3431    0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2809   -0.4183   -0.0124 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0983    0.6528   -0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3250    1.7751   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2106   -0.8987    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5672    0.6172   -0.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2072   -0.5564   -0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5446   -0.7174   -0.0535 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9465   -1.9886   -0.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7369   -2.8971   -0.0590 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.5459   -1.9176   -0.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1007   -2.3586   -0.0772 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7077   -3.7257   -1.2716 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4969   -4.9515   -1.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4436   -5.7740   -2.3524 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5307   -6.7170   -2.6372 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7913   -7.2420   -3.8456 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8814   -6.6342   -4.3471 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2988   -5.6841   -3.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5319   -4.6883   -0.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0862   -5.5292   -0.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9506   -2.0583    0.8660 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9300   -2.0416   -0.9268 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 16 20  2  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-05-M142-s001-mod

>  <DOI>
10.3390/M142

$$$$

File : molecules-05-M141-s001.mol

 29 32  0  0  0  0  0  0  0  0999 V2000
    1.0209   -4.1552    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.4635   -4.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6510   -5.9052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6615   -6.6240    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.7240   -5.5719    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    3.2032   -5.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8698   -8.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7240   -2.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2709   -2.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3177   -8.9938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1093  -10.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2865  -11.0823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4688  -10.1136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2604   -8.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -7.2386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6719   -8.3584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1407   -9.7855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6094  -10.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6094   -8.9938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1407   -7.5459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0209   -4.1240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0209   -1.5302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2709   -0.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0209    1.0615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4792    1.0615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2396    2.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4792    3.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9584    3.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2032    2.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  7  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  7 14  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
  9 21  2  0  0  0  0
  9 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-05-M141-s001

>  <DOI>
10.3390/M141

$$$$

File : molecules-05-M141-s001-mod.mol

 29 32  0  0  0  0  0  0  0  0999 V2000
   -0.0822    1.6215    0.0923 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.0578    0.0817   -0.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2723   -0.2736    0.4192 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1117    0.7711   -0.1179 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.3419    2.0249    0.0440 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.5910    2.9438   -1.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4033    0.8498    0.6545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8498    2.2337   -1.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2955    1.8144   -1.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5112    0.1238    0.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6787    0.2275    0.9865 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6989    1.0451    2.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6253    1.7212    2.4604 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5001    1.6513    1.7765 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9975    3.4772   -0.9830 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0331    2.8062   -1.6060 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3233    3.2955   -1.5218 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5777    4.4559   -0.8150 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5419    5.1273   -0.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2511    4.6405   -0.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6970    1.1828   -0.0547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1423    2.1411   -2.0054 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5477    1.7334   -1.9355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2735    2.2196   -3.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3380    1.4208   -4.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0037    1.8668   -5.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6053    3.1114   -5.4161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5416    3.9098   -4.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8796    3.4620   -3.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  7  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  7 14  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
  9 21  2  0  0  0  0
  9 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-05-M141-s001-mod

>  <DOI>
10.3390/M141

$$$$

File : molecules-05-M140-s001.mol

 23 25  0  0  0  0  0  0  0  0999 V2000
    1.2342    2.6717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1333    3.1492    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9533    1.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0658    1.0342    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    2.1892    3.2867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1833    1.8517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9667    0.2817    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.1892   -0.1983    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.0092    0.8967    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.5292    1.9892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1892   -1.4258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8967   -1.8383    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9917   -0.8133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1442   -3.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4017   -2.4508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7417   -0.1983    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8667   -0.8583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7842    1.3742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2342    1.3742    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0658   -0.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8917   -2.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3658   -1.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2342   -1.0158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  2  0  0  0  0
  3  6  2  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
  8 11  1  0  0  0  0
  7 13  1  0  0  0  0
 16 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 16 18  1  0  0  0  0
 16  7  1  1  0  0  0
 19  8  1  1  0  0  0
  4 19  1  0  0  0  0
  1 19  1  0  0  0  0
  4 20  1  0  0  0  0
 17 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
M  END
>  <MOL_ID>
molecules-05-M140-s001

>  <DOI>
10.3390/M140

$$$$

File : molecules-05-M140-s001-mod.mol

 23 25  0  0  0  0  0  0  0  0999 V2000
   -0.0157    1.3441    0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0020   -0.0053    0.0082 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2363   -0.5146    0.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1851    0.4419    0.0301 N   0  0  3  0  0  0  0  0  0  0  0  0
    0.9389    2.0913    0.0355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4773   -1.7052   -0.0096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9838    3.8733   -1.0550 C   0  0  3  0  0  0  0  0  0  0  0  0
   -1.8440    2.5784   -1.1485 C   0  0  3  0  0  0  0  0  0  0  0  0
   -1.8039    2.5074    1.3168 C   0  0  3  0  0  0  0  0  0  0  0  0
   -1.2880    1.7256    2.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5246    2.1128   -2.4506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2178    3.2982   -3.2220 C   0  0  3  0  0  0  0  0  0  0  0  0
   -1.2524    4.4459   -2.3347 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1761    3.1653   -3.8386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2558    3.4736   -4.3322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4743    4.6287    0.1652 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7734    5.8682    0.2850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2063    3.8016    1.3103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4765    1.7259    0.0398 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5199    0.2557    0.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2109    6.6802    1.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4451    1.4382    0.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9763   -0.8631   -0.0633 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  2  0  0  0  0
  3  6  2  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
  8 11  1  0  0  0  0
  7 13  1  0  0  0  0
 16 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 16 18  1  0  0  0  0
 16  7  1  0  0  0  0
 19  8  1  0  0  0  0
  4 19  1  0  0  0  0
  1 19  1  0  0  0  0
  4 20  1  0  0  0  0
 17 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
M  END
>  <MOL_ID>
molecules-05-M140-s001-mod

>  <DOI>
10.3390/M140

$$$$

File : molecules-05-M138-s001.mol

 44 46  0  0  0  0  0  0  0  0999 V2000
   -2.1635   -1.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3552   -2.0167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8771   -3.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3823   -3.4385    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9396   -2.0167    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   -2.1635    0.3063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3104   -1.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3104    0.3063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5136   -2.0948    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7115   -1.1937    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9875   -2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2636   -1.1937    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5396   -2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3614   -4.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5136   -3.5167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7115    0.3063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2636    0.3063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8666   -6.0531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3406   -6.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8458   -7.7354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8771   -8.8813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4031   -8.6104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1021   -7.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8104   -4.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8104   -5.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5136   -6.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5136   -8.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8104   -8.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1125   -8.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1125   -6.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    1.0563    0.0000 Si  0  0  3  0  0  0  0  0  0  0  0  0
    6.5396    1.0563    0.0000 Si  0  0  3  0  0  0  0  0  0  0  0  0
    3.2375    2.3469    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.7375    2.3469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6907    1.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6282    3.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7896    2.7395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8469    3.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6021    2.1145    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.8365    0.3063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5396    2.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0500    1.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3521    3.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0500    2.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  4 14  1  6  0  0  0
  9 15  1  1  0  0  0
 10 16  1  6  0  0  0
 12 17  1  6  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 14 18  1  0  0  0  0
 15 24  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 24 25  1  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 31 35  1  0  0  0  0
 33 36  1  0  0  0  0
 33 37  1  0  0  0  0
 33 38  1  0  0  0  0
 32 39  1  0  0  0  0
 32 40  1  0  0  0  0
 32 41  1  0  0  0  0
 39 42  1  0  0  0  0
 39 43  1  0  0  0  0
 39 44  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-05-M138-s001

>  <DOI>
10.3390/M138

$$$$

File : molecules-05-M138-s001-mod.mol

 44 46  0  0  0  0  0  0  0  0999 V2000
   -2.7526    7.2691    8.6675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5630    7.1828    9.7277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9232    6.3841   10.7647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5660    5.9920   10.1493 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5904    6.6195    8.8191 N   0  0  3  0  0  0  0  0  0  0  0  0
   -3.0454    7.8766    7.6573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6049    6.5516    7.9022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4161    5.9482    8.1533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7722    7.2260    6.5650 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3422    8.6902    6.6748 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4432    9.0864    5.4229 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9168    8.7185    5.6076 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3539    7.7821    4.4794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4518    4.4714   10.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0383    6.5631    5.5925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5001    9.5192    6.7929 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7116    9.9057    5.5762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1321    4.1174    9.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0496    4.3848   10.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2598    4.0549    9.4731 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2884    3.4571    8.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1066    3.1888    7.5619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1036    3.5200    8.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6746    6.1525    4.4241 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2540    5.3969    3.5087 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3809    4.0259    3.6314 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2284    3.3320    2.7880 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9485    4.0091    1.8217 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8209    5.3801    1.6984 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9745    6.0741    2.5427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2063   10.9782    7.4601 Si  0  0  3  0  0  0  0  0  0  0  0  0
    4.1085    9.7910    6.4103 Si  0  0  3  0  0  0  0  0  0  0  0  0
   -2.7926   11.9509    7.5498 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.5205   10.7490    9.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0300   11.9011    6.4157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4644   11.7075    8.9027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4862   13.4418    7.3934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7300   11.5024    6.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5361   10.2190    5.2925 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.0710   10.9728    7.8500 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3140    8.0501    7.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2282   11.5192    4.5471 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8036   10.3994    6.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7490    9.0900    4.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  4 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 12 17  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 14 18  1  0  0  0  0
 15 24  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 24 25  1  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 31 35  1  0  0  0  0
 33 36  1  0  0  0  0
 33 37  1  0  0  0  0
 33 38  1  0  0  0  0
 32 39  1  0  0  0  0
 32 40  1  0  0  0  0
 32 41  1  0  0  0  0
 39 42  1  0  0  0  0
 39 43  1  0  0  0  0
 39 44  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-05-M138-s001-mod

>  <DOI>
10.3390/M138

$$$$

File : molecules-05-M137-s001.mol

 44 47  0  0  0  0  0  0  0  0999 V2000
   -3.6469   -3.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3135   -4.7771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6437   -6.7510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5698   -6.7510    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9552   -4.7771    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   -3.6469   -1.5479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2156   -3.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2156   -1.7562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4511   -4.8813    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1177   -3.6312    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8886   -4.8813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6594   -3.6312    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4302   -4.8813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1531   -8.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4511   -6.8604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1177   -1.5479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6594   -1.6521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6583   -9.8344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1375  -10.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6469  -11.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6739  -12.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1948  -12.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6896  -10.9802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7479   -7.6104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7479   -9.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4511   -9.8344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4511  -11.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7479  -12.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0500  -11.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0500   -9.8344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4146   -0.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4146    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7167    1.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7167    2.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4146    3.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1177    2.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1177    1.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1073   -1.2615    0.0000 Si  0  0  3  0  0  0  0  0  0  0  0  0
    8.4927    0.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1698   -2.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5552   -0.8708    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.6177   -1.9281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9407    0.5729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0032   -0.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  4 14  1  6  0  0  0
  9 15  1  1  0  0  0
 10 16  1  6  0  0  0
 12 17  1  6  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 14 18  1  0  0  0  0
 15 24  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 24 25  1  0  0  0  0
 16 31  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 32 37  1  0  0  0  0
 31 32  1  0  0  0  0
 17 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-05-M137-s001

>  <DOI>
10.3390/M137

$$$$

File : molecules-05-M137-s001-mod.mol

 44 47  0  0  0  0  0  0  0  0999 V2000
    1.4283    0.9070   -0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3142   -0.3445   -0.5169 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4870   -0.6796   -1.3140 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3481    0.5973   -1.2654 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5578    1.5213   -0.4376 N   0  0  3  0  0  0  0  0  0  0  0  0
    0.5829    1.4401    0.6301 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9116    2.7804   -0.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9628    3.2362   -0.5088 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0007    3.6218    0.7438 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1946    3.2483    2.2148 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3598    4.1828    3.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1258    3.8718    2.8999 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9550    4.7300    3.8574 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5430    1.1680   -2.6716 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3141    5.0036    0.5579 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7749    1.8982    2.4227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5024    4.1622    1.5523 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5172    2.3165   -2.6170 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8590    2.0744   -2.3893 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7535    3.1273   -2.3449 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3063    4.4224   -2.5288 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    4.6644   -2.7574 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0699    3.6115   -2.8004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1680    5.8497    0.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6099    7.2543    0.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7450    7.6526   -1.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1448    8.9427   -1.4857 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4091    9.8346   -0.4632 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2730    9.4366    0.8536 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8746    8.1461    1.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3992    1.2609    3.5391 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7967   -0.1059    3.7387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2805   -1.1856    3.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7317   -2.4405    3.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6993   -2.6156    4.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2161   -1.5361    4.8291 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7640   -0.2810    4.6408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8773    3.4264    1.0744 Si  0  0  3  0  0  0  0  0  0  0  0  0
   -1.8586    1.6502    1.6361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3420    4.2996    1.8247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0017    3.4889   -0.7834 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.7381    2.8853   -1.3997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2238    2.6896   -1.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1453    4.9433   -1.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  4 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 12 17  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 14 18  1  0  0  0  0
 15 24  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 24 25  1  0  0  0  0
 16 31  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 32 37  1  0  0  0  0
 31 32  1  0  0  0  0
 17 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-05-M137-s001-mod

>  <DOI>
10.3390/M137

$$$$

File : molecules-05-M136-s001.mol

 51 54  0  0  0  0  0  0  0  0999 V2000
   -2.8302   -2.7187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0219   -3.6146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5396   -5.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0489   -5.0364    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6062   -3.6146    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   -2.8302   -1.2916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3510   -2.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3510   -1.4427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469   -3.6927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0448   -2.7916    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3209   -3.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4771   -3.3750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7480   -4.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0281   -6.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469   -5.1146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0448   -1.2916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6177   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8730    0.0573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5344    0.7532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1802    0.0573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7063    1.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8157   -0.9270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9823   -0.9270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5136    0.0573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8938    1.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1959    0.0573    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.8417    2.1521    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.5333   -7.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0073   -7.9218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5125   -9.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5437  -10.4791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0698  -10.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5646   -8.7968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1438   -5.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1438   -7.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469   -8.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469   -9.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1438  -10.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4459   -9.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4459   -8.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9459    1.3542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9459   -1.2395    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.7792    1.9792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3677    3.5542    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.9146   -3.0000    0.0000 Si  0  0  3  0  0  0  0  0  0  0  0  0
    8.3625   -2.6093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2115   -3.7500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.9146   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2115   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2740   -4.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7115   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  4 14  1  6  0  0  0
  9 15  1  1  0  0  0
 10 16  1  6  0  0  0
 12 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 21 25  1  0  0  0  0
 18 20  1  0  0  0  0
 24 26  1  0  0  0  0
 21 27  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 28 33  1  0  0  0  0
 14 28  1  0  0  0  0
 15 34  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 35 40  1  0  0  0  0
 34 35  1  0  0  0  0
 26 41  2  0  0  0  0
 26 42  1  0  0  0  0
 27 43  2  0  0  0  0
 27 44  1  0  0  0  0
 17 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 45 48  1  0  0  0  0
 47 49  1  0  0  0  0
 47 50  1  0  0  0  0
 47 51  1  0  0  0  0
M  CHG  4  26   1  27   1  42  -1  44  -1
M  END
>  <MOL_ID>
molecules-05-M136-s001

>  <DOI>
10.3390/M136

$$$$

File : molecules-05-M136-s001-mod.mol

 51 54  0  0  0  0  0  0  0  0999 V2000
    1.1642    1.1286    0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1654   -0.0993   -0.4843 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3082   -0.2424   -1.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0141    1.1251   -1.3009 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1829    1.8968   -0.3643 N   0  0  3  0  0  0  0  0  0  0  0  0
    0.3144    1.5141    0.8229 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4087    3.1690    0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3727    3.7683   -0.4067 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4628    3.8466    0.9767 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7828    3.4065    2.4066 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8824    4.1618    3.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5600    3.6753    3.2322 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4335    4.3199    4.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0373    1.7950   -2.6763 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6112    5.2639    0.8701 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5501    1.9792    2.5373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0503    4.0404    1.9406 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2370    1.3330    3.4992 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0764    1.9248    4.1479 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9695   -0.0953    3.7652 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9848   -1.0402    3.6063 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7015   -0.5055    4.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4602   -1.8399    4.4343 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4712   -2.7713    4.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7297   -2.3718    3.8618 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2050   -4.2016    4.5475 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.3318   -0.6146    3.1641 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.8813    3.0419   -2.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2535    2.9416   -2.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0283    4.0853   -2.4275 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4309    5.3292   -2.5105 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0589    5.4294   -2.6458 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2840    4.2858   -2.6961 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3738    5.9783    0.8542 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6413    7.4411    0.6099 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6748    7.9312   -0.6822 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9146    9.2741   -0.9061 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1204   10.1269    0.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0861    9.6370    1.4544 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8477    8.2938    1.6782 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0981   -4.5564    4.9115 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927   -5.0237    4.4080 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.2456   -1.4193    3.1345 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5263    0.5404    2.8299 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.3810    3.2178    1.4793 Si  0  0  3  0  0  0  0  0  0  0  0  0
   -3.8782    3.9339    2.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5867    3.3545   -0.3672 C   0  0  3  0  0  0  0  0  0  0  0  0
   -2.1981    1.4252    1.9527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3048    2.8866   -1.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7577    2.4782   -0.8163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8664    4.8111   -0.7427 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  4 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 12 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 21 25  1  0  0  0  0
 18 20  1  0  0  0  0
 24 26  1  0  0  0  0
 21 27  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 28 33  1  0  0  0  0
 14 28  1  0  0  0  0
 15 34  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 35 40  1  0  0  0  0
 34 35  1  0  0  0  0
 26 41  2  0  0  0  0
 26 42  1  0  0  0  0
 27 43  2  0  0  0  0
 27 44  1  0  0  0  0
 17 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 45 48  1  0  0  0  0
 47 49  1  0  0  0  0
 47 50  1  0  0  0  0
 47 51  1  0  0  0  0
M  CHG  4  26   1  27   1  42  -1  44  -1
M  END
>  <MOL_ID>
molecules-05-M136-s001-mod

>  <DOI>
10.3390/M136

$$$$

File : molecules-05-M135-s001.mol

 48 51  0  0  0  0  0  0  0  0999 V2000
   -3.0593   -1.5209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2687   -2.4219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7719   -3.8490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2781   -3.8490    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8354   -2.4219    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   -3.0593   -0.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5802   -1.7448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5802   -0.2448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6229   -2.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8261   -1.5990    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1073   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3834   -1.5990    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6594   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2573   -5.0573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6229   -3.9271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8261   -0.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8625   -0.8646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6542    1.2562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8261    2.7594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7011    3.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1646    2.4021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8105    1.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9823    1.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5136    2.4021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8677    3.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2011    2.4021    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.7521   -6.4688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2334   -6.7344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7719   -8.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7729   -9.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3041   -9.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7989   -7.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9198   -4.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9198   -6.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6229   -6.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6229   -8.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9198   -9.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2219   -8.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2219   -6.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9511    3.6969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9511    1.1093    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.1594   -1.6146    0.0000 Si  0  0  3  0  0  0  0  0  0  0  0  0
    7.1594   -3.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4563   -2.3646    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4563   -0.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4563   -3.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5188   -3.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9563   -2.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  4 14  1  6  0  0  0
  9 15  1  1  0  0  0
 10 16  1  6  0  0  0
 12 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 18 21  1  0  0  0  0
 24 26  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 32  1  0  0  0  0
 14 27  1  0  0  0  0
 15 33  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 34 39  1  0  0  0  0
 33 34  1  0  0  0  0
 26 40  2  0  0  0  0
 26 41  1  0  0  0  0
 17 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 42 45  1  0  0  0  0
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
 44 48  1  0  0  0  0
M  CHG  2  26   1  41  -1
M  END
>  <MOL_ID>
molecules-05-M135-s001

>  <DOI>
10.3390/M135

$$$$

File : molecules-05-M135-s001-mod.mol

 48 51  0  0  0  0  0  0  0  0999 V2000
    1.3415   -0.1743    0.8467 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6460   -1.4762    0.8327 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0772   -1.6383    0.6127 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6019   -0.1944    0.4931 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3961    0.6313    0.6606 N   0  0  3  0  0  0  0  0  0  0  0  0
    0.2113    0.2403    1.0081 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3581    1.9782    0.6312 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3573    2.6069    0.3552 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0737    2.7027    0.9415 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8883    2.7855    2.4579 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4148    3.5229    2.7729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5195    3.7512    4.2822 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5778    4.7194    4.7288 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2256    0.0384   -0.8845 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1272    4.0222    0.3954 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8319    1.4448    3.0125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7994    4.3060    4.5923 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5285    1.2211    4.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2272    2.0984    4.6102 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2489   -0.3659    5.9231 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4426   -0.0912    4.8167 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5546   -1.0621    4.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4792   -2.2852    4.9831 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2807   -2.5507    6.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1629   -1.5930    6.5474 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1937   -3.8648    6.7545 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.9916    1.3362   -0.8763 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1612    1.4438   -0.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8668    2.6325   -0.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4030    3.7134   -0.8707 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2338    3.6055   -1.6003 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5275    2.4173   -1.6021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0921    4.4479   -0.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1069    5.8042   -0.8423 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5301    5.9045   -2.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7071    7.1485   -2.7305 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4605    8.2924   -1.9945 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0364    8.1922   -0.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1393    6.9481   -0.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4177   -4.7097    6.3450 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8979   -4.1015    7.7197 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.4657    3.7141    5.9582 Si  0  0  3  0  0  0  0  0  0  0  0  0
   -1.4144    4.1928    7.4199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1784    4.4164    6.1686 C   0  0  3  0  0  0  0  0  0  0  0  0
   -2.5653    1.8572    5.8465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0082    4.1204    4.9177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8462    3.7757    7.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0873    5.9298    6.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  4 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 12 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 18 21  1  0  0  0  0
 24 26  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 32  1  0  0  0  0
 14 27  1  0  0  0  0
 15 33  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 34 39  1  0  0  0  0
 33 34  1  0  0  0  0
 26 40  2  0  0  0  0
 26 41  1  0  0  0  0
 17 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 42 45  1  0  0  0  0
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
 44 48  1  0  0  0  0
M  CHG  2  26   1  41  -1
M  END
>  <MOL_ID>
molecules-05-M135-s001-mod

>  <DOI>
10.3390/M135

$$$$

File : molecules-05-M134-s001.mol

 33 37  0  0  0  0  0  0  0  0999 V2000
   -1.2343   -1.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2343    0.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8281    1.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4084    0.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4084   -1.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8281   -2.5333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3542   -2.5333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9584   -1.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9584    0.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3542    1.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8281    3.0500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3542    3.0500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4323    1.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4323    3.0500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9323    0.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9323   -1.6167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7344   -4.3250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5521   -4.5177    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2917   -2.8510    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9063   -5.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4792   -4.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0938   -3.0438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9948   -5.9083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4740   -6.3250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9063   -1.4292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250    3.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2292   -2.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5313   -1.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8282   -2.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1302   -1.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1302   -0.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8282    0.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5313   -0.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  8  7  2  0  0  0  0
  8  9  1  0  0  0  0
 10  9  2  0  0  0  0
  2 10  1  0  0  0  0
  3 11  1  0  0  0  0
 10 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
  7 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  8 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 19 22  1  0  0  0  0
 21 23  2  0  0  0  0
 18 24  1  1  0  0  0
 19 25  1  1  0  0  0
 11 26  1  0  0  0  0
 16 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 28 33  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-05-M134-s001

>  <DOI>
10.3390/M134

$$$$

File : molecules-05-M134-s001-mod.mol

 33 37  0  0  0  0  0  0  0  0999 V2000
   -0.0171    1.4097    0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2397   -0.6796   -0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4091    0.0502   -0.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3779    1.4404   -0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1943    2.1169    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2547    2.1074    0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4149    1.3980    0.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4148   -0.0118    0.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2105   -0.7190    0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2793   -2.0363   -0.0255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2094   -2.0735    0.0012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6853   -0.7392    0.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7340   -0.1286    0.0465 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6909   -2.2461    0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0398   -2.7176    0.0293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4847    3.4510    0.0044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8189    3.7066    0.4696 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5597    2.3947    0.0737 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4926    4.7381   -0.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0239    3.9118   -1.6110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0471    2.6178   -1.2764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3768    4.3568   -2.6775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8757    3.9487    1.5308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3440    2.1159    0.7775 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5708   -2.6476   -0.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1579   -4.1417    0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6153   -4.5250    0.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2955   -4.6914   -1.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6323   -5.0430   -1.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2888   -5.2286    0.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6084   -5.0631    1.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2704   -4.7157    1.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  8  7  2  0  0  0  0
  8  9  1  0  0  0  0
 10  9  2  0  0  0  0
  2 10  1  0  0  0  0
  3 11  1  0  0  0  0
 10 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
  7 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  8 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 19 22  1  0  0  0  0
 21 23  2  0  0  0  0
 18 24  1  0  0  0  0
 19 25  1  0  0  0  0
 11 26  1  0  0  0  0
 16 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 28 33  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-05-M134-s001-mod

>  <DOI>
10.3390/M134

$$$$

File : molecules-05-M133-s001.mol

 31 38  0  0  0  0  0  0  0  0999 V2000
   -2.6302    3.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9323    2.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4010    3.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9323    1.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6302    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6302   -0.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9323   -1.5729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2344   -0.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2344    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2865   -1.5313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3281   -3.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6302   -3.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9323   -3.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3281    1.4479    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.1406    3.9375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1302   -3.9375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3385   -1.5313    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.6198   -0.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3385   -3.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6198   -3.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9219   -3.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9219   -1.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6198    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2344   -0.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2344    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9219    1.5104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3385    3.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3385    1.0938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0469   -0.1354    0.0000 Cu  0  0  0  0  0  0  0  0  0  0  0  0
    2.6354    3.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9323    3.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  4  5  2  0  0  0  0
  2  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  7 13  1  0  0  0  0
  3 14  2  0  0  0  0
  5 14  1  0  0  0  0
  3 15  1  0  0  0  0
 11 16  1  0  0  0  0
 17 18  1  0  0  0  0
 19 17  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 22  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 27 28  2  0  0  0  0
 23 26  2  0  0  0  0
 15 27  1  0  0  0  0
 16 19  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
 14 29  1  0  0  0  0
 17 29  1  0  0  0  0
 23 28  1  0  0  0  0
M  CHG  2  14   1  17   1
M  END
>  <MOL_ID>
molecules-05-M133-s001

>  <DOI>
10.3390/M133

$$$$

File : molecules-05-M133-s001-mod.mol

 31 38  0  0  0  0  0  0  0  0999 V2000
   -2.6302    3.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9323    2.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4010    3.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9323    1.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6302    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6302   -0.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9323   -1.5729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2344   -0.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2344    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2865   -1.5313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3281   -3.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6302   -3.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9323   -3.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3281    1.4479    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.1406    3.9375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1302   -3.9375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3385   -1.5313    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.6198   -0.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3385   -3.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6198   -3.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9219   -3.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9219   -1.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6198    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2344   -0.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2344    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9219    1.5104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3385    3.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3385    1.0938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0469   -0.1354    0.0000 Cu  0  0  0  0  0  0  0  0  0  0  0  0
    2.6354    3.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9323    3.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  4  5  2  0  0  0  0
  2  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  7 13  1  0  0  0  0
  3 14  2  0  0  0  0
  5 14  1  0  0  0  0
  3 15  1  0  0  0  0
 11 16  1  0  0  0  0
 17 18  1  0  0  0  0
 19 17  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 22  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 27 28  2  0  0  0  0
 23 26  2  0  0  0  0
 15 27  1  0  0  0  0
 16 19  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
 14 29  1  0  0  0  0
 17 29  1  0  0  0  0
 23 28  1  0  0  0  0
M  CHG  2  14   1  17   1
M  END
>  <MOL_ID>
molecules-05-M133-s001-mod

>  <DOI>
10.3390/M133

$$$$

File : molecules-05-M132-s001.mol

 19 20  0  0  0  0  0  0  0  0999 V2000
   -1.8854    3.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8854    1.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6146    1.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6615    1.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6615    3.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6146    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2396    1.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9427    1.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9427    4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6146   -0.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6146    5.6250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2448    3.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6615   -1.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6615   -2.6198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9792   -3.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6146   -3.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6146   -4.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6615   -5.6302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9792   -4.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  2  0  0  0  0
  2  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  3 10  1  0  0  0  0
  6 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 15 19  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-05-M132-s001

>  <DOI>
10.3390/M132

$$$$

File : molecules-05-M132-s001-mod.mol

 19 20  0  0  0  0  0  0  0  0999 V2000
   -0.0129    1.3565    0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0011    0.0017    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.7252   -0.0170 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3544   -0.1456   -0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4433    1.3282   -0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1823    2.0807    0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3193   -0.7287    0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3634   -0.8256   -0.0409 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6115    1.9458   -0.0205 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0487   -2.1874   -0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1778    3.4297    0.0183 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6418    1.3010    0.0587 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0019   -2.6847   -1.4741 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9093   -4.1888   -1.4854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3280   -4.8052   -1.4771 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0616   -4.9520   -1.5097 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9767   -6.3317   -1.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7395   -6.9482   -1.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4129   -6.1849   -1.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  2  0  0  0  0
  2  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  3 10  1  0  0  0  0
  6 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 15 19  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-05-M132-s001-mod

>  <DOI>
10.3390/M132

$$$$

File : molecules-05-M131-s001.mol

 17 16  0  0  0  0  0  0  0  0999 V2000
   -0.5469    0.6458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2969   -0.6510    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3021   -0.6510    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.0521   -1.9479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0469   -1.9479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5521    0.6458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5938    0.0990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5990    0.0990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5469   -1.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2969   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3021    1.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5521    3.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8958   -0.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1927    0.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9010   -0.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1979    0.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  2  6  1  0  0  0  0
  4  7  1  0  0  0  0
  2  8  1  0  0  0  0
  4  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-05-M131-s001

>  <DOI>
10.3390/M131

$$$$

File : molecules-05-M131-s001-mod.mol

 17 16  0  0  0  0  0  0  0  0999 V2000
    0.0021   -0.0041    0.0020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0180    1.4758    0.0102 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.6923    2.1068   -0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5456    1.5189   -1.5027 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.8297    2.0091   -2.7017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7967    2.0091   -1.2942 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0560    2.0761   -1.5141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7716    1.9950    1.3348 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5674   -0.0910   -1.5115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1262    1.6042   -1.6267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5610    2.2949   -2.9209 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9511    1.8762   -2.6099 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2974    2.5312   -2.2949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0945    1.5864    1.6883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5045    2.2631    2.9978 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0740   -0.8564   -2.6067 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9460   -2.3476   -2.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  2  6  1  0  0  0  0
  4  7  1  0  0  0  0
  2  8  1  0  0  0  0
  4  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-05-M131-s001-mod

>  <DOI>
10.3390/M131

$$$$

File : molecules-05-M130-s001.mol

 16 17  0  0  0  0  0  0  0  0999 V2000
   -0.5975    1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8200    1.3800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8200    0.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7800   -0.4225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7400    0.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7400    1.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7800    1.9800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5975   -0.1925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1075    0.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7800    3.1800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5975   -1.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4400   -1.9800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4400   -3.1800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4800   -1.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5200   -1.9800    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.8200   -2.7300    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  1  9  2  0  0  0  0
  1  6  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  2  0  0  0  0
M  CHG  2  15   1  16  -1
M  END
>  <MOL_ID>
molecules-05-M130-s001

>  <DOI>
10.3390/M130

$$$$

File : molecules-05-M130-s001-mod.mol

 16 17  0  0  0  0  0  0  0  0999 V2000
   -0.0156    1.2972    0.0092 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1633    3.1370   -0.0113 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9241    2.0575   -0.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4234    0.8403   -0.0261 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1081    0.6488   -0.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2556    1.7654   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8377    3.0447    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2894   -0.4521   -0.0127 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0489    4.1815    0.0150 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7198   -1.8524   -0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0004   -2.3046    1.3844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8548   -1.5310    2.3115 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4259   -3.6065    1.6253 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6586   -3.9816    2.7948 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.8679   -4.3189    3.8464 N   0  5  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  1  9  2  0  0  0  0
  1  6  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  2  0  0  0  0
M  CHG  2  15   1  16  -1
M  END
>  <MOL_ID>
molecules-05-M130-s001-mod

>  <DOI>
10.3390/M130

$$$$

File : molecules-05-M129-s001.mol

 20 21  0  0  0  0  0  0  0  0999 V2000
   -3.8906    0.8490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8906   -0.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5938   -1.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3021   -0.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3021    0.8490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5938    1.5938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0052    1.5938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2917    0.8490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2917   -0.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6042   -1.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8958   -0.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8958    0.8490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6042    1.5938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1927    1.5938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1875   -1.4010    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.4427    2.8958    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4896    2.3490    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9427    0.3021    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1875   -2.9010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4844   -0.6510    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 12 14  1  0  0  0  0
  2 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
M  CHG  2  15   1  20  -1
M  END
>  <MOL_ID>
molecules-05-M129-s001

>  <DOI>
10.3390/M129

$$$$

File : molecules-05-M129-s001-mod.mol

 20 21  0  0  0  0  0  0  0  0999 V2000
    0.0578    1.2614    0.5655 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0020   -0.0039    0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1325   -0.5646   -0.5556 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3215    0.1377   -0.5675 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3811    1.4090   -0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2435    1.9693    0.5570 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5825    2.1221   -0.0204 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5668    3.5157   -0.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6297    4.2604    0.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6108    5.6379    0.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5354    6.2759   -0.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4752    5.5375   -0.8053 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4905    4.1597   -0.7163 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3050    6.2373   -1.4472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2706   -0.7598    0.0215 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.5195    7.6196   -1.4263 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1730    5.8059   -2.7715 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1362    5.9360   -0.7399 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2670   -0.2674    0.5197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3213   -1.8743   -0.4673 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 12 14  1  0  0  0  0
  2 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
M  CHG  2  15   1  20  -1
M  END
>  <MOL_ID>
molecules-05-M129-s001-mod

>  <DOI>
10.3390/M129

$$$$

File : molecules-05-M128-s001.mol

 19 21  0  0  0  0  0  0  0  0999 V2000
   -0.1458    1.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5208   -0.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5208    1.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2188    2.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8333   -2.4010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1458   -0.9531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1458   -0.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2188   -1.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6094   -2.5521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7448   -0.8021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3698   -3.8490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9063   -3.4688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2031    2.6302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4479    2.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5990    3.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0469    3.8490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8073    2.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8125    1.4844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8125    0.5729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  7  6  2  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
  5 12  1  0  0  0  0
  3 13  1  4  0  0  0
  1 14  1  0  0  0  0
 17 18  1  0  0  0  0
 15 16  1  0  0  0  0
 14 15  2  0  0  0  0
 16 17  2  0  0  0  0
 14 18  1  0  0  0  0
  3 19  1  4  0  0  0
M  END
>  <MOL_ID>
molecules-05-M128-s001

>  <DOI>
10.3390/M128

$$$$

File : molecules-05-M128-s001-mod.mol

 19 21  0  0  0  0  0  0  0  0999 V2000
   -0.0184    1.5045    0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4133   -0.1696   -0.7425 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2067    1.3032   -1.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4299    2.0085   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7463   -2.0639   -0.2262 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0816   -0.7487   -0.3308 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0536   -0.8801    0.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5927   -2.1417    0.1847 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1763   -0.5581    0.6704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0973   -2.9556    0.3392 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315   -2.8165   -0.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5674    1.9793   -1.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7171    1.9956    1.2519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8242    2.7591    1.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1318    2.9816    2.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1944    2.3408    3.3646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3434    1.7405    2.5164 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4685    1.3861   -2.3366 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  7  6  2  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
  5 12  1  0  0  0  0
  3 13  1  4  0  0  0
  1 14  1  0  0  0  0
 17 18  1  0  0  0  0
 15 16  1  0  0  0  0
 14 15  2  0  0  0  0
 16 17  2  0  0  0  0
 14 18  1  0  0  0  0
  3 19  1  4  0  0  0
M  END
>  <MOL_ID>
molecules-05-M128-s001-mod

>  <DOI>
10.3390/M128

$$$$

File : molecules-05-M127-s001.mol

 19 20  0  0  0  0  0  0  0  0999 V2000
    0.6094    0.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5365   -0.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8333   -1.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2031   -0.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2031    0.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9115    1.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9635    1.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6510    0.2240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7552    1.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8333   -3.2031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7552   -1.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0573   -0.9167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7552   -3.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3490   -1.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9167    2.8906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3594    3.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1302    0.7552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1198    1.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6458   -0.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  4  0  0  0
  5  8  1  4  0  0  0
  1  9  1  0  0  0  0
  3 10  2  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 15 16  1  0  0  0  0
  9 15  2  0  0  0  0
 16 18  2  0  0  0  0
  9 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 19  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-05-M127-s001

>  <DOI>
10.3390/M127

$$$$

File : molecules-05-M127-s001-mod.mol

 19 20  0  0  0  0  0  0  0  0999 V2000
   -0.0187    1.5281    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8499   -0.4799    1.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2386    0.0989    1.3187 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1367    1.6273    1.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4169    2.0558   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3494    2.1177    2.4962 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4487    2.1931    1.3006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7471    2.0276   -1.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4288   -1.3005    1.9404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4021   -0.5302    0.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6244   -1.8538    0.1714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3277    0.2395    0.2563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0018   -2.2888    0.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8558    2.7893   -1.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1956    3.0217   -2.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3961    1.7925   -2.4855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2742    2.3881   -3.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0566   -3.8178    0.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  4  0  0  0
  5  8  1  4  0  0  0
  1  9  1  0  0  0  0
  3 10  2  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 15 16  1  0  0  0  0
  9 15  2  0  0  0  0
 16 18  2  0  0  0  0
  9 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 19  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-05-M127-s001-mod

>  <DOI>
10.3390/M127

$$$$

File : molecules-06-M275-s001.mol

 22 22  0  0  0  0  0  0  0  0999 V2000
   -1.9735    1.1788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4702    1.0497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8113   -0.4172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5265   -1.1954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3907   -0.2053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3940   -2.6920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2715    1.3940    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0099   -1.5861    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1622   -2.5530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0927    0.7616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5728    2.1457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4801    2.6987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2218   -0.7252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9570   -2.7384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5728    3.6490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8742    4.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2715    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4801    5.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5828   -1.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8146   -0.4967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4404   -4.1523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4073   -5.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-06-M275-s001

>  <DOI>
10.3390/M275

$$$$

File : molecules-06-M275-s001-mod.mol

 22 22  0  0  0  0  0  0  0  0999 V2000
   -0.0190    1.5472    0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2305   -0.2954   -0.8956 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2095    0.7569   -0.5490 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4796    1.9152   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8905    0.4136    0.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7510    3.3752   -1.0593 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.0474    2.2604    1.6958 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.4569    2.7106    1.6626 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0854    4.5516   -0.4564 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3306    3.6591   -1.1871 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1350    3.1007   -2.5213 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1307    3.4143    2.3441 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9323    0.9218    2.5828 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8642    4.7978   -1.8658 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3924    4.7611   -1.7997 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0957    4.0937   -3.5482 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4494    3.5040   -4.8034 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3878    3.9820    3.6301 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3317    5.0451    3.9386 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3986    0.8390    3.9311 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1364   -0.5664    4.4760 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-06-M275-s001-mod

>  <DOI>
10.3390/M275

$$$$

File : molecules-06-M274-s001.mol

 20 23  0  0  0  0  0  0  0  0999 V2000
    9.0861   -1.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0849   -1.9940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5622   -2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0328   -1.9935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5604   -1.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0296   -1.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4348   -1.0736    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2106   -0.5763    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6691   -0.6331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6070   -1.1678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9750   -0.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4792   -0.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2667   -0.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0375    0.2208    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0625    0.9833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6542   -1.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5381   -2.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0333   -2.7542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2375   -1.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8375    0.1083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  1 10  1  0  0  0  0
  5  6  2  0  0  0  0
  7 11  1  1  0  0  0
  8 12  1  0  0  0  0
  2  3  1  0  0  0  0
 11 13  2  0  0  0  0
  1  2  2  0  0  0  0
 13 14  1  0  0  0  0
 14 12  1  0  0  0  0
  3  4  2  0  0  0  0
 14 15  1  1  0  0  0
  4  6  1  0  0  0  0
  7 16  1  6  0  0  0
  6  7  1  0  0  0  0
  4 17  1  0  0  0  0
  7  8  1  0  0  0  0
 17 18  1  0  0  0  0
  8  9  1  0  0  0  0
 18 19  1  0  0  0  0
 19 16  1  0  0  0  0
  9  5  1  0  0  0  0
  8 20  1  6  0  0  0
M  END
>  <MOL_ID>
molecules-06-M274-s001

>  <DOI>
10.3390/M274

$$$$

File : molecules-06-M274-s001-mod.mol

 20 23  0  0  0  0  0  0  0  0999 V2000
   -0.0169    1.3966    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2645    2.0077    0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4277    1.2737   -0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4161   -0.1258   -0.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1948   -0.7308   -0.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8035   -2.1906    0.0743 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6991   -2.1496   -0.2154 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0847   -0.8071    0.0984 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1320    2.1242    0.0027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1147   -2.6709    1.4535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5076   -3.1713    0.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2511   -3.1194    2.3010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2144   -3.2157    2.0208 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8831   -2.1258    2.6588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5028   -3.0337   -0.9741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7457   -0.7864   -0.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6758   -1.8848   -1.2417 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9928   -3.0650   -0.7877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8513   -2.3002   -1.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  1 10  1  0  0  0  0
  5  6  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  2  3  1  0  0  0  0
 11 13  2  0  0  0  0
  1  2  2  0  0  0  0
 13 14  1  0  0  0  0
 14 12  1  0  0  0  0
  3  4  2  0  0  0  0
 14 15  1  0  0  0  0
  4  6  1  0  0  0  0
  7 16  1  0  0  0  0
  6  7  1  0  0  0  0
  4 17  1  0  0  0  0
  7  8  1  0  0  0  0
 17 18  1  0  0  0  0
  8  9  1  0  0  0  0
 18 19  1  0  0  0  0
 19 16  1  0  0  0  0
  9  5  1  0  0  0  0
  8 20  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-06-M274-s001-mod

>  <DOI>
10.3390/M274

$$$$

File : molecules-06-M273-s001.mol

 27 29  0  0  0  0  0  0  0  0999 V2000
    1.8849   -0.5107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8861    1.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2456   -1.3027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6008    1.0703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2438    1.8586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6037   -0.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9761   -1.2829    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3333   -0.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6917   -1.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0417   -0.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3917   -1.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7375   -0.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201   -1.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8448   -0.4989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2116   -1.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2159   -2.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8419   -3.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5193   -2.8647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9897   -2.8578    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    7.5583   -2.8542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4167   -2.8542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0076   -4.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6531   -5.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6703   -6.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0425   -7.5729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4002   -6.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3763   -5.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  2  0  0  0  0
  3  6  2  0  0  0  0
 14 15  1  0  0  0  0
  2  1  2  0  0  0  0
 15 16  2  0  0  0  0
  7  8  1  0  0  0  0
 16 17  1  0  0  0  0
  6  4  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
  1 13  1  0  0  0  0
  8  9  1  0  0  0  0
  7 19  1  0  0  0  0
 19 20  2  0  0  0  0
  9 10  1  0  0  0  0
 19 21  2  0  0  0  0
  4  5  2  0  0  0  0
 19 22  1  0  0  0  0
 10 11  1  0  0  0  0
 22 23  2  0  0  0  0
  5  2  1  0  0  0  0
 23 24  1  0  0  0  0
 11 12  1  0  0  0  0
 24 25  2  0  0  0  0
  1  3  1  0  0  0  0
 25 26  1  0  0  0  0
  6  7  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-06-M273-s001

>  <DOI>
10.3390/M273

$$$$

File : molecules-06-M273-s001-mod.mol

 27 29  0  0  0  0  0  0  0  0999 V2000
   -0.0169    1.3943    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1965    2.0145    0.0299 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2615   -0.0210    0.0235 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1443   -0.6596    0.0094 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3043    1.2986    0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6392    1.9975    0.0653 C   0  0  3  0  0  0  0  0  0  0  0  0
   -4.2844    1.9111   -1.3193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5795    2.7256   -1.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2247    2.6392   -2.7149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5198    3.4538   -2.7258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1650    3.3674   -4.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2472    2.1696    0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4704    1.5122   -0.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6433    2.2393   -0.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6065    3.6180   -0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3955    4.2758    0.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2163    3.5590    0.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7182    1.1997    1.2859 S   0  0  3  0  0  0  0  0  0  0  0  0
   -4.0595    1.0950    2.5407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0404    1.7120    1.1931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8573   -0.4658    0.7279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9534   -1.4177    1.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0625   -2.7243    0.7231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0758   -3.0791   -0.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9803   -2.1274   -0.5800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8738   -0.8217   -0.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  2  0  0  0  0
  3  6  2  0  0  0  0
 14 15  1  0  0  0  0
  2  1  2  0  0  0  0
 15 16  2  0  0  0  0
  7  8  1  0  0  0  0
 16 17  1  0  0  0  0
  6  4  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
  1 13  1  0  0  0  0
  8  9  1  0  0  0  0
  7 19  1  0  0  0  0
 19 20  2  0  0  0  0
  9 10  1  0  0  0  0
 19 21  2  0  0  0  0
  4  5  2  0  0  0  0
 19 22  1  0  0  0  0
 10 11  1  0  0  0  0
 22 23  2  0  0  0  0
  5  2  1  0  0  0  0
 23 24  1  0  0  0  0
 11 12  1  0  0  0  0
 24 25  2  0  0  0  0
  1  3  1  0  0  0  0
 25 26  1  0  0  0  0
  6  7  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-06-M273-s001-mod

>  <DOI>
10.3390/M273

$$$$

File : molecules-06-M272-s001.mol

 23 26  0  0  0  0  0  0  0  0999 V2000
   -0.6917    0.9083    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   -0.2792    2.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9442    1.6924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2805    3.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1787    0.2423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4387    3.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4378    4.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2779    4.6556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9941    4.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9897    3.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9961    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4829   -0.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1497   -1.0867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3250   -1.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8418   -0.5072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3871    1.6925    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.1275    0.9054    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.6764    0.2905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4877    0.4569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7472    1.2440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1955    1.8647    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4169   -0.4926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5551    1.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5 11  2  0  0  0  0
  1  5  1  0  0  0  0
 11 12  1  0  0  0  0
 16  2  1  0  0  0  0
 12 13  2  0  0  0  0
  4  6  2  0  0  0  0
 13 14  1  0  0  0  0
  2  3  2  0  0  0  0
 14 15  2  0  0  0  0
 15  5  1  0  0  0  0
 16 17  1  0  0  0  0
  6  7  1  0  0  0  0
  3  1  1  0  0  0  0
  7  8  2  0  0  0  0
  1 17  1  0  0  0  0
  8  9  1  0  0  0  0
  2  4  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
  9 10  2  0  0  0  0
 18 22  2  0  0  0  0
 10  4  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-06-M272-s001

>  <DOI>
10.3390/M272

$$$$

File : molecules-06-M272-s001-mod.mol

 23 26  0  0  0  0  0  0  0  0999 V2000
   -0.0168    1.3911    0.0097 N   0  0  3  0  0  0  0  0  0  0  0  0
    0.8880    3.4440   -0.3277 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0690    2.2749    0.2417 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8163    4.5890   -0.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0263    4.4892    0.4011 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8899    5.5642    0.4315 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5603    6.7394   -0.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3634    6.8456   -0.9066 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4926    5.7769   -0.9504 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900   -0.6835   -0.7009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0055   -2.0642   -0.7063 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0393   -2.7710   -0.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9453   -2.0984    0.6870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9636   -0.7178    0.7020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4287    3.3987   -1.0179 C   0  0  3  0  0  0  0  0  0  0  0  0
   -1.1531    2.2673   -0.2116 C   0  0  3  0  0  0  0  0  0  0  0  0
   -2.2672    1.8574   -1.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9271    2.9143   -1.6827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5754    4.1719   -1.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3595    4.5034   -1.0123 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5553    0.7044   -1.3390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6368    5.2418   -1.3473 C   0  0  0  0  0  0  0  0  0  0  0  0
  5 11  2  0  0  0  0
  1  5  1  0  0  0  0
 11 12  1  0  0  0  0
 16  2  1  0  0  0  0
 12 13  2  0  0  0  0
  4  6  2  0  0  0  0
 13 14  1  0  0  0  0
  2  3  2  0  0  0  0
 14 15  2  0  0  0  0
 15  5  1  0  0  0  0
 16 17  1  0  0  0  0
  6  7  1  0  0  0  0
  3  1  1  0  0  0  0
  7  8  2  0  0  0  0
  1 17  1  0  0  0  0
  8  9  1  0  0  0  0
  2  4  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
  9 10  2  0  0  0  0
 18 22  2  0  0  0  0
 10  4  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-06-M272-s001-mod

>  <DOI>
10.3390/M272

$$$$

File : molecules-06-M271-s001.mol

 23 26  0  0  0  0  0  0  0  0999 V2000
   -0.6917    0.9083    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   -0.2792    2.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9442    1.6924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3901    1.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1275    0.9054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6748    0.2880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4875    0.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7501    1.2387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1999    1.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2805    3.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1787    0.2423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0339   -0.1664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4599    2.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4387    3.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4378    4.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2779    4.6556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9941    4.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9897    3.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9961    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4829   -0.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1497   -1.0867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3250   -1.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8418   -0.5072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  4  2  1  0  0  0  0
  7 12  1  0  0  0  0
  2  3  2  0  0  0  0
  9 13  2  0  0  0  0
  3  1  1  0  0  0  0
 10 14  2  0  0  0  0
  4  5  2  0  0  0  0
 14 15  1  0  0  0  0
  4  9  1  0  0  0  0
 15 16  2  0  0  0  0
  5  6  1  0  0  0  0
 16 17  1  0  0  0  0
  6  7  2  0  0  0  0
 17 18  2  0  0  0  0
 18 10  1  0  0  0  0
  7  8  1  0  0  0  0
 11 19  2  0  0  0  0
  8  9  1  0  0  0  0
 19 20  1  0  0  0  0
  1  5  1  0  0  0  0
 20 21  2  0  0  0  0
  2 10  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 11  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-06-M271-s001

>  <DOI>
10.3390/M271

$$$$

File : molecules-06-M271-s001-mod.mol

 23 26  0  0  0  0  0  0  0  0999 V2000
   -0.0169    1.3958    0.0097 N   0  0  3  0  0  0  0  0  0  0  0  0
    0.7439    3.4803    0.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1141    2.2191    0.0033 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7159    3.5033    0.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1376    2.1659    0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4563    1.8999    0.0267 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3364    2.8566    0.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9973    4.1528    0.0453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6982    4.5232    0.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6417    4.6599    0.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7988    2.4926    0.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3815    5.6987    0.0441 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8563    4.6139    0.6979 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6906    5.7132    0.6911 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3237    6.8591    0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1197    6.9106   -0.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2773    5.8175   -0.6708 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9897   -0.6828   -0.7001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0055   -2.0638   -0.7057 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0393   -2.7707   -0.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9457   -2.0979    0.6860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9633   -0.7170    0.7011 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  4  2  1  0  0  0  0
  7 12  1  0  0  0  0
  2  3  2  0  0  0  0
  9 13  2  0  0  0  0
  3  1  1  0  0  0  0
 10 14  2  0  0  0  0
  4  5  2  0  0  0  0
 14 15  1  0  0  0  0
  4  9  1  0  0  0  0
 15 16  2  0  0  0  0
  5  6  1  0  0  0  0
 16 17  1  0  0  0  0
  6  7  2  0  0  0  0
 17 18  2  0  0  0  0
 18 10  1  0  0  0  0
  7  8  1  0  0  0  0
 11 19  2  0  0  0  0
  8  9  1  0  0  0  0
 19 20  1  0  0  0  0
  1  5  1  0  0  0  0
 20 21  2  0  0  0  0
  2 10  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 11  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-06-M271-s001-mod

>  <DOI>
10.3390/M271

$$$$

File : molecules-06-M270-s001.mol

 18 20  0  0  0  0  0  0  0  0999 V2000
   -2.5225   -0.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7675   -0.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7975   -0.3700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0350    0.3075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4975   -0.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2550   -1.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0375   -2.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0725   -2.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3125   -1.7350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9625    0.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4675    0.9775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7875    1.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1450    1.3200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4525    1.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2125    0.5825    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2550    1.0475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1375    2.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0200    2.4175    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  1  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  1  9  1  0  0  0  0
  4 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  4 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 18  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-06-M270-s001

>  <DOI>
10.3390/M270

$$$$

File : molecules-06-M270-s001-mod.mol

 18 20  0  0  0  0  0  0  0  0999 V2000
   -0.0179    1.4684    0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1549   -0.6932    0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1351   -2.1586    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1811    2.1873    0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1543    3.5660    0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0555    4.2380    0.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2465    3.5333    0.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2360    2.1544    0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1926   -2.9423    0.0072 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7804   -4.2174   -0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4337   -4.2171   -0.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0325   -2.9302   -0.0192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6670   -5.4360   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2457   -5.0724   -0.8390 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2284   -6.2626   -2.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4074   -7.4844   -1.7483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9045   -6.7779   -0.9815 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  1  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  1  9  1  0  0  0  0
  4 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  4 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 18  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-06-M270-s001-mod

>  <DOI>
10.3390/M270

$$$$

File : molecules-06-M269-s001.mol

 27 29  0  0  0  0  0  0  0  0999 V2000
   -5.5750   -1.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8200   -1.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8500   -1.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0875   -0.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5500   -1.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3075   -2.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0900   -3.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1250   -3.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3650   -2.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0900   -0.8750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5850    0.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2650    0.7675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1975    0.3500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5650    0.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1525    1.0450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0325   -0.7125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2850    1.1325    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4850    2.0125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8900    2.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2875    2.9600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6900    1.0700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4925    1.3825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6375    1.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1800    2.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5750    3.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4275    3.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3100    2.3150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  1  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  1  9  1  0  0  0  0
  4 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  4 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  2  0  0  0  0
 19 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 19 26  1  0  0  0  0
 24 27  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-06-M269-s001

>  <DOI>
10.3390/M269

$$$$

File : molecules-06-M269-s001-mod.mol

 27 29  0  0  0  0  0  0  0  0999 V2000
   -0.0179    1.4683    0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1550   -0.6933    0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1352   -2.1587    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1811    2.1873    0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1543    3.5660    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0555    4.2380    0.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2465    3.5333    0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2360    2.1544    0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1942   -2.9379    0.0072 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7821   -4.2228   -0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4201   -4.2156   -0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0300   -2.9264   -0.0192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6486   -5.4172   -0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9387   -5.2825    0.0120 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2086   -6.4035   -0.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7613   -6.4166    0.0143 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4083   -6.2447    0.0317 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8542   -5.3460   -1.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9496   -7.5494   -0.1231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7123   -5.4031    1.1355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1428   -6.0214   -2.5879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4926   -5.3164   -3.7242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5543   -3.9358   -3.6895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2666   -3.2604   -2.5182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9210   -3.9657   -1.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9347   -3.1671   -4.9286 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  1  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  1  9  1  0  0  0  0
  4 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  4 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  2  0  0  0  0
 19 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 19 26  1  0  0  0  0
 24 27  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-06-M269-s001-mod

>  <DOI>
10.3390/M269

$$$$

File : molecules-06-M267-s001.mol

 16 15  0  0  0  0  0  0  0  0999 V2000
    1.8958   -0.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8958   -1.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6079   -1.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3199   -1.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3199   -0.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6079    0.1083    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.6079    0.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6079   -2.3667    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.8934   -2.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3223   -2.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0355    0.1021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4583   -2.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1728   -2.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8873   -2.8042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1728   -1.5667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8873   -3.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  8  1  0  0  0  0
  1  2  1  0  0  0  0
  8  9  1  0  0  0  0
  1  6  1  0  0  0  0
  8 10  1  0  0  0  0
  2  3  1  0  0  0  0
  5 11  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
 12 13  1  0  0  0  0
  5  6  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  6  7  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-06-M267-s001

>  <DOI>
10.3390/M267

$$$$

File : molecules-06-M267-s001-mod.mol

 16 15  0  0  0  0  0  0  0  0999 V2000
   -0.0186    1.5237    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8453   -0.5280   -1.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7958    0.1867   -1.7119 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0680    1.5635   -1.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4259    2.0439   -0.0006 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.4289    3.5733    0.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6018   -1.9344   -1.6058 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.8298   -2.9161   -0.4546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8390   -2.0597   -2.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7832    2.2929   -1.9402 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8008   12.1863    5.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8213   10.6794    5.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9927   10.0242    5.0502 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7832   10.0611    5.0715 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9363    8.5733    5.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  8  1  0  0  0  0
  1  2  1  0  0  0  0
  8  9  1  0  0  0  0
  1  6  1  0  0  0  0
  8 10  1  0  0  0  0
  2  3  1  0  0  0  0
  5 11  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
 12 13  1  0  0  0  0
  5  6  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  6  7  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-06-M267-s001-mod

>  <DOI>
10.3390/M267

$$$$

File : molecules-06-M266-s001.mol

 21 22  0  0  0  0  0  0  0  0999 V2000
    2.0542    0.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782    0.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7662    1.0125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0500   -0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7662   -0.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3403   -0.6427    0.0000 Si  0  0  3  0  0  0  0  0  0  0  0  0
    4.1921   -0.6427    0.0000 Si  0  0  3  0  0  0  0  0  0  0  0  0
    0.6252   -0.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1256    0.1539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1909   -1.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9071   -0.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6079   -1.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8912   -1.3708    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7392   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3386   -1.4581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9861   -2.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8339   -3.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4331   -3.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1869   -3.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3355   -2.6652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4708   -0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7 10  1  0  0  0  0
  5 21  2  0  0  0  0
  7 11  1  0  0  0  0
  2  3  2  0  0  0  0
  7 12  1  0  0  0  0
  4  6  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 21  7  1  0  0  0  0
  1  4  2  0  0  0  0
 14 16  2  0  0  0  0
  6  8  1  0  0  0  0
 16 17  1  0  0  0  0
  6 15  1  0  0  0  0
 17 18  2  0  0  0  0
  1  3  1  0  0  0  0
 18 19  1  0  0  0  0
  6  9  1  0  0  0  0
 19 20  2  0  0  0  0
 20 14  1  0  0  0  0
  4  5  1  0  0  0  0
  2 21  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-06-M266-s001

>  <DOI>
10.3390/M266

$$$$

File : molecules-06-M266-s001-mod.mol

 21 22  0  0  0  0  0  0  0  0999 V2000
   -0.6309    1.3809    0.9768 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6353    1.7349    1.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3873    2.1628    1.2843 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4267    0.0734    0.5900 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8775   -0.4188    0.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8753   -1.0238    0.1578 Si  0  0  3  0  0  0  0  0  0  0  0  0
    3.6948   -0.1535    0.7954 Si  0  0  3  0  0  0  0  0  0  0  0  0
   -2.1067   -1.0473   -1.6907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5464   -2.7543    0.7645 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3181   -0.0596   -0.9578 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7799   -1.9166    1.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7514    0.9231    1.8886 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1933   -2.0819    0.0376 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1552   -2.9582    1.5657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4176   -0.3642    0.9684 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3674   -4.3313    1.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3368   -5.0149    2.7860 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0949   -4.3345    3.9656 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8829   -2.9679    3.9485 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9186   -2.2769    2.7535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9250    0.4407    0.8597 C   0  0  0  0  0  0  0  0  0  0  0  0
  7 10  1  0  0  0  0
  5 21  2  0  0  0  0
  7 11  1  0  0  0  0
  2  3  2  0  0  0  0
  7 12  1  0  0  0  0
  4  6  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 21  7  1  0  0  0  0
  1  4  2  0  0  0  0
 14 16  2  0  0  0  0
  6  8  1  0  0  0  0
 16 17  1  0  0  0  0
  6 15  1  0  0  0  0
 17 18  2  0  0  0  0
  1  3  1  0  0  0  0
 18 19  1  0  0  0  0
  6  9  1  0  0  0  0
 19 20  2  0  0  0  0
 20 14  1  0  0  0  0
  4  5  1  0  0  0  0
  2 21  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-06-M266-s001-mod

>  <DOI>
10.3390/M266

$$$$

File : molecules-06-M265-s001.mol

 23 23  0  0  0  0  0  0  0  0999 V2000
    2.0542    0.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782    0.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7662    1.0125    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.7662    1.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0500   -0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7662   -0.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3403   -0.6427    0.0000 Si  0  0  3  0  0  0  0  0  0  0  0  0
    4.1921   -0.6427    0.0000 Si  0  0  3  0  0  0  0  0  0  0  0  0
    0.6252   -0.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1256    0.1539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1909   -1.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9071   -0.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6079   -1.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8912   -1.3708    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7392   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3386   -1.4581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9861   -2.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8339   -3.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4331   -3.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1869   -3.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3355   -2.6652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4708   -0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4250    1.4417    0.0000 I   0  5  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  8 11  1  0  0  0  0
  1  3  1  0  0  0  0
  8 12  1  0  0  0  0
  5  6  1  0  0  0  0
  8 13  1  0  0  0  0
  6 22  2  0  0  0  0
  6 14  1  0  0  0  0
  2  3  2  0  0  0  0
 14 15  1  0  0  0  0
  5  7  1  0  0  0  0
 15 17  2  0  0  0  0
 22  8  1  0  0  0  0
 17 18  1  0  0  0  0
  3  4  1  0  0  0  0
 18 19  2  0  0  0  0
  7  9  1  0  0  0  0
 19 20  1  0  0  0  0
  7 16  1  0  0  0  0
 20 21  2  0  0  0  0
 21 15  1  0  0  0  0
  2 22  1  0  0  0  0
  7 10  1  0  0  0  0
M  CHG  2   3   1  23  -1
M  END
>  <MOL_ID>
molecules-06-M265-s001

>  <DOI>
10.3390/M265

$$$$

File : molecules-06-M265-s001-mod.mol

 23 23  0  0  0  0  0  0  0  0999 V2000
   -0.8280    1.6134    0.8993 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4507    1.8299    1.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2303    2.3326    1.2243 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0450    3.7293    1.6254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6966    0.2956    0.5159 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5763   -0.2746    0.4746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2014   -0.7124    0.0587 Si  0  0  3  0  0  0  0  0  0  0  0  0
    3.3993   -0.1803    0.7930 Si  0  0  3  0  0  0  0  0  0  0  0  0
   -2.4126   -0.7083   -1.7923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9802   -2.4636    0.6546 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0651   -0.1091   -0.9455 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3640   -1.9506    1.3725 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4955    0.8200    1.9193 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7992   -1.9542   -0.0090 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0174   -1.8387   -1.7536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7120    0.0294    0.8577 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2254   -2.9877   -2.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3960   -2.8934   -3.8741 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3604   -1.6573   -4.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1541   -0.5117   -3.7467 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9761   -0.5991   -2.3801 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6680    0.5202    0.8259 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4955    8.7293    6.9193 I   0  5  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  8 11  1  0  0  0  0
  1  3  1  0  0  0  0
  8 12  1  0  0  0  0
  5  6  1  0  0  0  0
  8 13  1  0  0  0  0
  6 22  2  0  0  0  0
  6 14  1  0  0  0  0
  2  3  2  0  0  0  0
 14 15  1  0  0  0  0
  5  7  1  0  0  0  0
 15 17  2  0  0  0  0
 22  8  1  0  0  0  0
 17 18  1  0  0  0  0
  3  4  1  0  0  0  0
 18 19  2  0  0  0  0
  7  9  1  0  0  0  0
 19 20  1  0  0  0  0
  7 16  1  0  0  0  0
 20 21  2  0  0  0  0
 21 15  1  0  0  0  0
  2 22  1  0  0  0  0
  7 10  1  0  0  0  0
M  CHG  2   3   1  23  -1
M  END
>  <MOL_ID>
molecules-06-M265-s001-mod

>  <DOI>
10.3390/M265

$$$$

File : molecules-06-M264-s001.mol

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.8039   -1.1779    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0039   -0.9613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4494   -1.6552    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0705   -2.3008    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8450   -2.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7456    0.9846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2923    0.2907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8122   -0.3549    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   -1.0375   -1.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7542   -1.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1500   -3.0958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5874   -0.0611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5456    0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1701    1.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2674   -0.5470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9911    1.1851    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0706   -0.3176    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3897    0.4539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0500   -1.3417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7500    2.0417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2125    0.4542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  1  0  0  0
  9 10  1  0  0  0  0
  1  5  1  1  0  0  0
  4 11  1  0  0  0  0
 13  6  1  0  0  0  0
  1  2  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  2  3  1  0  0  0  0
 12 15  1  0  0  0  0
  6  7  2  0  0  0  0
 14 16  1  0  0  0  0
  7  8  1  0  0  0  0
 15 17  1  0  0  0  0
  8 12  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
  8  1  1  0  0  0  0
 15 19  2  0  0  0  0
  3  4  1  1  0  0  0
 14 20  2  0  0  0  0
  3  9  1  0  0  0  0
 18 21  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-06-M264-s001

>  <DOI>
10.3390/M264

$$$$

File : molecules-06-M264-s001-mod.mol

 21 23  0  0  0  0  0  0  0  0999 V2000
   -0.0188    1.5368    0.0105 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3477    1.9827   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1375    0.9355    0.6032 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5075   -0.3633    0.0389 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0617    2.7947   -3.1868 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1402    2.4074   -2.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7138    2.0321   -1.1803 N   0  0  3  0  0  0  0  0  0  0  0  0
    3.6025    1.0526    0.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1618    2.2504    0.7204 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9982   -0.6393   -1.2745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0594    2.1995   -1.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2637    2.6871   -2.6069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5562    3.0271   -3.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0783    1.9150   -0.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7799    2.9268   -2.6669 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4079    2.0701   -0.4074 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1275    2.5024   -1.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6699    1.4907    0.7708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5163    3.4411   -4.3742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4698    2.5308   -1.1774 N   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0
  9 10  1  0  0  0  0
  1  5  1  0  0  0  0
  4 11  1  0  0  0  0
 13  6  1  0  0  0  0
  1  2  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  2  3  1  0  0  0  0
 12 15  1  0  0  0  0
  6  7  2  0  0  0  0
 14 16  1  0  0  0  0
  7  8  1  0  0  0  0
 15 17  1  0  0  0  0
  8 12  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
  8  1  1  0  0  0  0
 15 19  2  0  0  0  0
  3  4  1  0  0  0  0
 14 20  2  0  0  0  0
  3  9  1  0  0  0  0
 18 21  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-06-M264-s001-mod

>  <DOI>
10.3390/M264

$$$$

File : molecules-06-M263-s001.mol

 30 32  0  0  0  0  0  0  0  0999 V2000
    4.8933   -0.8859    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8931   -1.7109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2258   -2.1932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4805   -2.9779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3056   -2.9781    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.5606   -2.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3449   -1.9377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4415   -1.9372    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.2710   -1.1300    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8276   -2.4884    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8917   -1.2459    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6079   -0.4735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8944    1.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8932    0.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6081    0.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3245    0.7648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3216    1.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6063    2.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1798    2.0040    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.1831    2.8262    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.4689    1.5885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2416   -5.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0666   -5.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3234   -4.6159    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.6541   -4.1292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9891   -4.6159    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5508   -6.0680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7558   -6.0668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2044   -4.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4042   -4.5708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
 15 16  2  0  0  0  0
  3  8  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
  8  9  1  0  0  0  0
 13 19  1  0  0  0  0
  3  4  2  0  0  0  0
  8 10  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 15 12  1  0  0  0  0
 22 23  1  0  0  0  0
  4  5  1  0  0  0  0
  8 11  1  0  0  0  0
  5  6  1  0  0  0  0
  1 12  1  0  0  0  0
  6  2  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 22  1  0  0  0  0
  5 24  1  0  0  0  0
  1  2  2  0  0  0  0
 23 27  1  6  0  0  0
 13 14  2  0  0  0  0
 22 28  1  6  0  0  0
  6  7  2  0  0  0  0
 26 29  1  1  0  0  0
 14 15  1  0  0  0  0
 29 30  1  0  0  0  0
M  CHG  2  19   1  20  -1
M  END
>  <MOL_ID>
molecules-06-M263-s001

>  <DOI>
10.3390/M263

$$$$

File : molecules-06-M263-s001-mod.mol

 30 32  0  0  0  0  0  0  0  0999 V2000
   -0.0154    1.2858    0.0091 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1194    1.9617    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2931    3.4223    0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5672    3.6655    0.0029 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3114    2.4862   -0.0065 N   0  0  3  0  0  0  0  0  0  0  0  0
    2.4881    1.4181   -0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8110    0.2428   -0.0148 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1908    4.4499    0.0185 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.7491    5.7326    0.0220 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6057    4.2909   -1.1206 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5943    4.2799    1.1639 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3676   -2.8110    0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1795   -2.1080    0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1963   -0.7179    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4102   -0.0412    0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5946   -0.7513    0.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5738   -2.1340    0.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3508   -4.2911   -0.0042 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.3986   -4.9120   -0.0022 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.2892   -4.8880   -0.0180 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6345    3.9535   -0.3550 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3544    3.4206   -1.0366 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7747    2.4177   -0.0146 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.3050    2.8418    1.2601 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6768    3.2096    0.9982 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6778    2.7577   -2.2605 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7876    3.6360   -1.1371 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1995    4.1351    2.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2710    3.4161    3.3316 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
 15 16  2  0  0  0  0
  3  8  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
  8  9  1  0  0  0  0
 13 19  1  0  0  0  0
  3  4  2  0  0  0  0
  8 10  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 15 12  1  0  0  0  0
 22 23  1  0  0  0  0
  4  5  1  0  0  0  0
  8 11  1  0  0  0  0
  5  6  1  0  0  0  0
  1 12  1  0  0  0  0
  6  2  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 22  1  0  0  0  0
  5 24  1  0  0  0  0
  1  2  2  0  0  0  0
 23 27  1  0  0  0  0
 13 14  2  0  0  0  0
 22 28  1  0  0  0  0
  6  7  2  0  0  0  0
 26 29  1  0  0  0  0
 14 15  1  0  0  0  0
 29 30  1  0  0  0  0
M  CHG  2  19   1  20  -1
M  END
>  <MOL_ID>
molecules-06-M263-s001-mod

>  <DOI>
10.3390/M263

$$$$

File : molecules-06-M262-s001.mol

 33 37  0  0  0  0  0  0  0  0999 V2000
    1.7168   -1.6716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4336   -1.2644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7238   -0.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4371   -0.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4542    1.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7292    0.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1675    0.7884    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1541   -0.0381    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9360   -0.3063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4328    0.3545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9577    1.0310    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2254    1.8113    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6834    2.4333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0350    1.9698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5770    1.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3867    1.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9287    0.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7384    1.0426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6611    0.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8270    0.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8080   -0.6483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8293    0.4359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0080   -1.2583    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.0115   -0.4330    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3025   -0.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2955   -1.6702    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2932   -2.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0843   -0.8727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4181   -1.2523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4121   -0.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1972   -0.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6885   -0.8293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2069   -1.5022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0  0  0  0
  5  6  1  0  0  0  0
 15 16  1  0  0  0  0
  7  8  1  0  0  0  0
 16 17  2  0  0  0  0
  2  4  1  0  0  0  0
 17 18  1  0  0  0  0
  3  4  2  0  0  0  0
 17 19  1  0  0  0  0
  7 20  1  6  0  0  0
 24  3  1  0  0  0  0
 24 21  1  1  0  0  0
 23  1  1  0  0  0  0
  8 22  1  1  0  0  0
 23 24  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  7  1  0  0  0  0
 23 26  1  0  0  0  0
 24 25  1  0  0  0  0
 25 30  1  0  0  0  0
 29 26  1  0  0  0  0
  1  2  1  0  0  0  0
 26 27  1  6  0  0  0
 11 12  1  0  0  0  0
 26 28  1  1  0  0  0
 29 30  2  0  0  0  0
  3  6  1  0  0  0  0
 12 13  1  0  0  0  0
  4  8  1  0  0  0  0
 12 14  1  0  0  0  0
  7  5  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 29  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-06-M262-s001

>  <DOI>
10.3390/M262

$$$$

File : molecules-06-M262-s001-mod.mol

 33 37  0  0  0  0  0  0  0  0999 V2000
    0.5903   -1.9891   -0.6986 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8252   -1.0948   -0.6107 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9002   -2.6296   -2.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8819   -1.4874   -1.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9913   -1.9402   -3.5512 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9904   -3.0474   -3.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2606   -1.1783   -2.2733 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9434   -0.4698   -1.8834 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4163    0.3897   -0.7019 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7333    0.9971   -1.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2493   -0.0129   -2.3321 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.6522   -0.4970   -1.9581 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.1318   -1.5180   -2.9917 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6128    0.6936   -1.9335 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9851    0.2314   -1.4394 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9314    1.4041   -1.4151 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5122    1.7540   -0.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1354    1.0707    0.9949 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5572    2.8398   -0.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7163   -2.1451   -1.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8666   -3.6114   -3.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4681    0.4693   -2.9996 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0818   -3.4375   -0.7379 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.8130   -3.6746   -2.0449 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4833   -5.0593   -2.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0375   -4.4223   -0.4366 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1544   -4.5812    1.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3909   -3.9418   -0.9635 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2820   -5.7790   -1.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4058   -6.0711   -1.7165 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3602   -7.4149   -2.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2427   -7.9190   -1.6106 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4541   -6.9013   -0.9408 N   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0  0  0  0
  5  6  1  0  0  0  0
 15 16  1  0  0  0  0
  7  8  1  0  0  0  0
 16 17  2  0  0  0  0
  2  4  1  0  0  0  0
 17 18  1  0  0  0  0
  3  4  2  0  0  0  0
 17 19  1  0  0  0  0
  7 20  1  0  0  0  0
 24  3  1  0  0  0  0
 24 21  1  0  0  0  0
 23  1  1  0  0  0  0
  8 22  1  0  0  0  0
 23 24  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  7  1  0  0  0  0
 23 26  1  0  0  0  0
 24 25  1  0  0  0  0
 25 30  1  0  0  0  0
 29 26  1  0  0  0  0
  1  2  1  0  0  0  0
 26 27  1  0  0  0  0
 11 12  1  0  0  0  0
 26 28  1  0  0  0  0
 29 30  2  0  0  0  0
  3  6  1  0  0  0  0
 12 13  1  0  0  0  0
  4  8  1  0  0  0  0
 12 14  1  0  0  0  0
  7  5  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 29  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-06-M262-s001-mod

>  <DOI>
10.3390/M262

$$$$

File : molecules-06-M261-s001.mol

 21 22  0  0  0  0  0  0  0  0999 V2000
    4.8944    1.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8932    0.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6081    0.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3245    0.7648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3216    1.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6063    2.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1798    2.0040    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.1831    2.8262    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.4689    1.5885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6079   -0.4735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8933   -0.8859    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8931   -1.7109    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2258   -2.1932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4805   -2.9779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3056   -2.9781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5606   -2.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3449   -1.9377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4415   -1.9372    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.2710   -1.1300    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8276   -2.4884    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8917   -1.2459    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
 10 11  2  0  0  0  0
  5  6  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  6  1  1  0  0  0  0
  1  2  2  0  0  0  0
  1  7  1  0  0  0  0
  3  4  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
 16 17  2  0  0  0  0
  7  8  1  0  0  0  0
 13 18  1  0  0  0  0
  7  9  2  0  0  0  0
 18 19  1  0  0  0  0
  4  5  1  0  0  0  0
 18 20  1  0  0  0  0
  3 10  1  0  0  0  0
 18 21  1  0  0  0  0
M  CHG  2   7   1   8  -1
M  END
>  <MOL_ID>
molecules-06-M261-s001

>  <DOI>
10.3390/M261

$$$$

File : molecules-06-M261-s001-mod.mol

 21 22  0  0  0  0  0  0  0  0999 V2000
   -0.0167    1.3797    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1664    2.0886    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3850    1.4069   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3967    0.0109   -0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2058   -0.6858   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3092    2.1005    0.0320 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.3547    1.4758    0.0437 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.3273    3.3183    0.0388 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5642    2.1050   -0.0211 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6447    1.4969   -0.0347 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9053    2.2433   -0.0433 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0845    1.2991    0.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7794    1.4426   -0.9961 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2502    2.3833   -1.8743 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1146    2.9223   -1.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4137    3.7662   -1.9009 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3818    0.3656    1.2091 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.5581   -0.3424    0.9402 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5418    1.1063    2.3851 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3216   -0.5337    1.3650 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
 10 11  2  0  0  0  0
  5  6  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  6  1  1  0  0  0  0
  1  2  2  0  0  0  0
  1  7  1  0  0  0  0
  3  4  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
 16 17  2  0  0  0  0
  7  8  1  0  0  0  0
 13 18  1  0  0  0  0
  7  9  2  0  0  0  0
 18 19  1  0  0  0  0
  4  5  1  0  0  0  0
 18 20  1  0  0  0  0
  3 10  1  0  0  0  0
 18 21  1  0  0  0  0
M  CHG  2   7   1   8  -1
M  END
>  <MOL_ID>
molecules-06-M261-s001-mod

>  <DOI>
10.3390/M261

$$$$

File : molecules-06-M260-s001.mol

 11 11  0  0  0  0  0  0  0  0999 V2000
    0.0277    0.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0266   -0.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7414   -1.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4578   -0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4550    0.1287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7396    0.5378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7371    1.3628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6882   -1.1143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1679    0.5439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0214    1.7732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4504    1.7774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  2  2  0  0  0  0
  6  7  1  0  0  0  0
  3  4  2  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  4  5  1  0  0  0  0
  7 10  2  0  0  0  0
  2  3  1  0  0  0  0
  7 11  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-06-M260-s001

>  <DOI>
10.3390/M260

$$$$

File : molecules-06-M260-s001-mod.mol

 11 11  0  0  0  0  0  0  0  0999 V2000
   -0.0169    1.3934    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1742    2.0979    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3881    1.4183   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4143    0.0386   -0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2289   -0.6812   -0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2622   -0.7620    0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1576    3.4975    0.0093 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2569   -2.0382   -0.0213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2422   -1.9769    0.0042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4400   -0.1075    0.0253 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  2  2  0  0  0  0
  6  7  1  0  0  0  0
  3  4  2  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  4  5  1  0  0  0  0
  7 10  2  0  0  0  0
  2  3  1  0  0  0  0
  7 11  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-06-M260-s001-mod

>  <DOI>
10.3390/M260

$$$$

File : molecules-06-M252-s001.mol

 27 30  0  0  0  0  0  0  0  0999 V2000
   -1.2875   -1.0125    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -1.9609   -0.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7042    0.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8750    0.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6182   -0.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3250   -1.8875    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3500   -2.9167    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -2.0234   -3.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7667   -4.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9375   -4.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6807   -3.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1040   -3.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7166   -3.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5008   -3.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6734   -2.6432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0557   -2.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2739   -2.3468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4578   -2.3877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0713   -2.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8558   -2.6837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4669   -3.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2507   -2.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4222   -2.1762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8038   -1.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0223   -1.8816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2063   -1.9196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8205   -2.4704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  2  0  0  0  0
  8  9  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  1  6  1  0  0  0  0
 15 18  1  0  0  0  0
  2  3  2  0  0  0  0
 18 19  2  0  0  0  0
  1  2  1  0  0  0  0
 19 20  1  0  0  0  0
  3  4  1  0  0  0  0
 20 21  2  0  0  0  0
  4  5  2  0  0  0  0
 21 22  1  0  0  0  0
  5  1  1  0  0  0  0
 22 23  2  0  0  0  0
  9 10  1  0  0  0  0
 23 24  1  0  0  0  0
 10 11  2  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 11  7  1  0  0  0  0
 23 26  1  0  0  0  0
 11 12  1  0  0  0  0
 26 27  2  0  0  0  0
M  END
>  <MOL_ID>
molecules-06-M252-s001

>  <DOI>
10.3390/M252

$$$$

File : molecules-06-M252-s001-mod.mol

 27 30  0  0  0  0  0  0  0  0999 V2000
   -0.0242    1.9357    0.0127 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.3867    2.4802    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5134    3.1973   -1.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2662    3.1846   -1.8760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6574    2.4594   -1.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 Fe  0  0  0  0  0  0  0  0  0  0  0  0
    0.0284   -1.9439   -0.0087 C   0  0  3  0  0  0  0  0  0  0  0  0
   -1.3823   -2.4881    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5366   -3.1966   -1.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3142   -3.1821   -1.9102 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6378   -2.4538   -1.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0028   -2.2030   -1.7816 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2041   -1.4639   -2.9538 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4715   -1.2264   -3.4016 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5699   -1.7220   -2.6893 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3689   -2.4608   -1.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1018   -2.6982   -1.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8366   -1.4852   -3.1376 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7631   -1.1052   -2.3027 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1295   -0.8498   -2.7863 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1241   -0.4419   -1.8899 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.2053   -2.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6973   -0.3707   -3.6947 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7023   -0.7787   -4.5911 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4355   -1.0204   -4.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0630   -0.1155   -4.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3271   -0.2588   -5.3528 O   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  2  0  0  0  0
  8  9  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  1  6  1  0  0  0  0
 15 18  1  0  0  0  0
  2  3  2  0  0  0  0
 18 19  2  0  0  0  0
  1  2  1  0  0  0  0
 19 20  1  0  0  0  0
  3  4  1  0  0  0  0
 20 21  2  0  0  0  0
  4  5  2  0  0  0  0
 21 22  1  0  0  0  0
  5  1  1  0  0  0  0
 22 23  2  0  0  0  0
  9 10  1  0  0  0  0
 23 24  1  0  0  0  0
 10 11  2  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 11  7  1  0  0  0  0
 23 26  1  0  0  0  0
 11 12  1  0  0  0  0
 26 27  2  0  0  0  0
M  END
>  <MOL_ID>
molecules-06-M252-s001-mod

>  <DOI>
10.3390/M252

$$$$

File : molecules-06-M251-s001.mol

 26 29  0  0  0  0  0  0  0  0999 V2000
   -1.2875   -1.0125    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -1.9609   -0.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7042    0.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8750    0.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6182   -0.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3250   -1.8875    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3500   -2.9167    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -2.0234   -3.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7667   -4.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9375   -4.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6807   -3.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1040   -3.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7166   -3.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5008   -3.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6734   -2.6432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0557   -2.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2739   -2.3468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4578   -2.3877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0713   -2.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8558   -2.6837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4669   -3.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2507   -2.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4222   -2.1762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8038   -1.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0223   -1.8816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2063   -1.9196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8  9  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  1  6  1  0  0  0  0
 15 18  1  0  0  0  0
  2  3  2  0  0  0  0
 18 19  2  0  0  0  0
  1  2  1  0  0  0  0
 19 20  1  0  0  0  0
  3  4  1  0  0  0  0
 20 21  2  0  0  0  0
  4  5  2  0  0  0  0
 21 22  1  0  0  0  0
  5  1  1  0  0  0  0
 22 23  2  0  0  0  0
  9 10  1  0  0  0  0
 23 24  1  0  0  0  0
 10 11  2  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 11  7  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-06-M251-s001

>  <DOI>
10.3390/M251

$$$$

File : molecules-06-M251-s001-mod.mol

 26 29  0  0  0  0  0  0  0  0999 V2000
   -0.0242    1.9357    0.0127 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.3867    2.4802    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5134    3.1973   -1.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2662    3.1846   -1.8760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6574    2.4594   -1.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 Fe  0  0  0  0  0  0  0  0  0  0  0  0
    0.0284   -1.9439   -0.0087 C   0  0  3  0  0  0  0  0  0  0  0  0
   -1.3823   -2.4881    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5365   -3.1965   -1.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3140   -3.1820   -1.9101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6378   -2.4538   -1.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0033   -2.2032   -1.7815 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2050   -1.4647   -2.9536 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4727   -1.2324   -3.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5700   -1.7327   -2.6949 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3689   -2.4708   -1.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1018   -2.6983   -1.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8381   -1.5008   -3.1465 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7688   -1.1249   -2.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1339   -0.8753   -2.7993 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1340   -0.4720   -1.9074 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4106   -0.2395   -2.3677 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7068   -0.4047   -3.7157 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7169   -0.8046   -4.6057 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4386   -1.0457   -4.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9671   -0.1742   -4.1646 O   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8  9  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  1  6  1  0  0  0  0
 15 18  1  0  0  0  0
  2  3  2  0  0  0  0
 18 19  2  0  0  0  0
  1  2  1  0  0  0  0
 19 20  1  0  0  0  0
  3  4  1  0  0  0  0
 20 21  2  0  0  0  0
  4  5  2  0  0  0  0
 21 22  1  0  0  0  0
  5  1  1  0  0  0  0
 22 23  2  0  0  0  0
  9 10  1  0  0  0  0
 23 24  1  0  0  0  0
 10 11  2  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 11  7  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-06-M251-s001-mod

>  <DOI>
10.3390/M251

$$$$

File : molecules-06-M250-s001.mol

 18 20  0  0  0  0  0  0  0  0999 V2000
    0.9958    1.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3224    0.9549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5791    0.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083    0.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6651    0.9549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4499    1.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0594    0.6564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8435    0.9103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0161    1.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3984    2.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6167    2.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8006    1.9734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1903   -0.5301    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2292   -1.2417    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -1.0478   -1.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2272   -2.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5140   -2.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1037   -1.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  2  0  0  0  0
  4  5  2  0  0  0  0
  9 10  1  0  0  0  0
  5  1  1  0  0  0  0
 10 11  2  0  0  0  0
 11  6  1  0  0  0  0
  2  3  2  0  0  0  0
  9 12  1  0  0  0  0
  5  6  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  2  0  0  0  0
  6  7  2  0  0  0  0
  1  2  1  0  0  0  0
  7  8  1  0  0  0  0
  3  4  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 14  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-06-M250-s001

>  <DOI>
10.3390/M250

$$$$

File : molecules-06-M250-s001-mod.mol

 18 20  0  0  0  0  0  0  0  0999 V2000
   -0.0184    1.5084    0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4359    1.9221   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1596    0.8058   -0.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2966   -0.3711   -0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1662   -0.8997    0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0416   -0.9190   -1.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1302   -1.7625   -1.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3598   -2.5945    0.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4915   -2.5783    1.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4006   -1.7378    1.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4637   -3.4468    0.0219 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0987    0.7501   -0.0336 Fe  0  0  0  0  0  0  0  0  0  0  0  0
    6.0378    0.6944   -0.0530 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5220   -0.7384   -0.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2156   -0.8999   -1.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2436    0.3435   -1.9593 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5678    1.2995   -1.3338 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  2  0  0  0  0
  4  5  2  0  0  0  0
  9 10  1  0  0  0  0
  5  1  1  0  0  0  0
 10 11  2  0  0  0  0
 11  6  1  0  0  0  0
  2  3  2  0  0  0  0
  9 12  1  0  0  0  0
  5  6  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  2  0  0  0  0
  6  7  2  0  0  0  0
  1  2  1  0  0  0  0
  7  8  1  0  0  0  0
  3  4  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 14  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-06-M250-s001-mod

>  <DOI>
10.3390/M250

$$$$

File : molecules-06-M249-s001.mol

 20 22  0  0  0  0  0  0  0  0999 V2000
   -1.2875   -1.0125    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -1.9609   -0.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7042    0.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8750    0.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6182   -0.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3250   -1.8875    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3500   -2.9167    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -2.0234   -3.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7667   -4.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9375   -4.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6807   -3.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1040   -3.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7166   -3.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5008   -3.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6734   -2.6432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0557   -2.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2739   -2.3468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4582   -2.3881    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.0717   -2.9397    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.6291   -1.5810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8  9  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  2  0  0  0  0
  1  2  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 15 18  1  0  0  0  0
M  CHG  2  18   1  19  -1
M  END
>  <MOL_ID>
molecules-06-M249-s001

>  <DOI>
10.3390/M249

$$$$

File : molecules-06-M249-s001-mod.mol

 20 22  0  0  0  0  0  0  0  0999 V2000
   -0.0184    1.5082    0.0103 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.7416    1.8987   -1.2593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0711    0.7705   -1.8762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6173   -0.3905   -1.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7914    2.2066   -0.0032 Fe  0  0  0  0  0  0  0  0  0  0  0  0
    3.6013    2.9051   -0.0167 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.3000    2.5278   -1.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6210    3.6617   -1.9205 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    4.8167   -1.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5806    4.4176   -0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0073    5.2842    1.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9098    6.1002    0.7464 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3781    6.9085    1.7292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9288    6.9136    2.9988 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0154    6.1086    3.2925 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5544    5.2905    2.3218 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3530    7.7848    4.0477 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.3968    8.4949    3.7923 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.8352    7.7917    5.1661 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8  9  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  2  0  0  0  0
  1  2  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 15 18  1  0  0  0  0
M  CHG  2  18   1  19  -1
M  END
>  <MOL_ID>
molecules-06-M249-s001-mod

>  <DOI>
10.3390/M249

$$$$

File : molecules-06-M248-s001.mol

 20 22  0  0  0  0  0  0  0  0999 V2000
   -1.2875   -1.0125    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -1.9609   -0.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7042    0.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8750    0.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6182   -0.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3250   -1.8875    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3500   -2.9167    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -2.0234   -3.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7667   -4.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9375   -4.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6807   -3.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1040   -3.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7166   -3.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5008   -3.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6734   -2.6432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0557   -2.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2739   -2.3468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4582   -2.3881    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.0717   -2.9397    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.6291   -1.5810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8  9  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  2  0  0  0  0
  1  2  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 15 18  1  0  0  0  0
M  CHG  2  18   1  19  -1
M  END
>  <MOL_ID>
molecules-06-M248-s001

>  <DOI>
10.3390/M248

$$$$

File : molecules-06-M248-s001-mod.mol

 20 22  0  0  0  0  0  0  0  0999 V2000
   -0.0184    1.5082    0.0103 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.7416    1.8987   -1.2593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0711    0.7705   -1.8762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6173   -0.3905   -1.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7914    2.2066   -0.0032 Fe  0  0  0  0  0  0  0  0  0  0  0  0
    3.6013    2.9051   -0.0167 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.3000    2.5278   -1.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6210    3.6617   -1.9205 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    4.8167   -1.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5806    4.4176   -0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0073    5.2842    1.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9098    6.1002    0.7464 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3781    6.9085    1.7292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9288    6.9136    2.9988 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0154    6.1086    3.2925 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5544    5.2905    2.3218 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3530    7.7848    4.0477 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.3968    8.4949    3.7923 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.8352    7.7917    5.1661 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8  9  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  2  0  0  0  0
  1  2  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 15 18  1  0  0  0  0
M  CHG  2  18   1  19  -1
M  END
>  <MOL_ID>
molecules-06-M248-s001-mod

>  <DOI>
10.3390/M248

$$$$

File : molecules-06-M247-s001.mol

 28 31  0  0  0  0  0  0  0  0999 V2000
   -1.2875   -1.0125    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -1.9609   -0.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7042    0.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8750    0.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6182   -0.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3250   -1.8875    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3500   -2.9167    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -2.0234   -3.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7667   -4.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9375   -4.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6807   -3.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1040   -3.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7166   -3.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5008   -3.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6734   -2.6432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0557   -2.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2739   -2.3468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4578   -2.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0713   -2.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6288   -1.5806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4132   -1.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0251   -1.8799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8089   -1.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9805   -0.8171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3620   -0.2646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5806   -0.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7646   -0.5605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3788   -1.1113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
 15 18  1  0  0  0  0
  2  3  2  0  0  0  0
 18 19  2  0  0  0  0
  1  2  1  0  0  0  0
 18 20  1  0  0  0  0
  1  6  1  0  0  0  0
  3  4  1  0  0  0  0
 20 21  1  0  0  0  0
  4  5  2  0  0  0  0
 21 22  2  0  0  0  0
  5  1  1  0  0  0  0
 22 23  1  0  0  0  0
  9 10  1  0  0  0  0
 23 24  2  0  0  0  0
 10 11  2  0  0  0  0
 24 25  1  0  0  0  0
 11  7  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 11 12  1  0  0  0  0
 24 27  1  0  0  0  0
 12 13  2  0  0  0  0
 27 28  2  0  0  0  0
M  END
>  <MOL_ID>
molecules-06-M247-s001

>  <DOI>
10.3390/M247

$$$$

File : molecules-06-M247-s001-mod.mol

 28 31  0  0  0  0  0  0  0  0999 V2000
   -0.1163    1.5358    0.1600 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.1111    0.0234    0.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6732   -0.3632    1.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0723    0.7979    2.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7652    1.9262    1.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6988    2.2158    0.0786 Fe  0  0  0  0  0  0  0  0  0  0  0  0
    3.5139    2.8959   -0.0028 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.5086    4.4080   -0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1714    4.8009    1.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6434    3.6508    1.8465 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2779    2.5039    1.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5655    1.1374    1.7036 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3956    0.3027    0.9458 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6667   -0.9639    1.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1149   -1.4280    2.5760 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2851   -0.5946    3.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0139    0.6725    2.9036 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4078   -2.7962    3.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1283   -3.5204    2.3832 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8762   -3.2436    4.1964 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1014   -4.5433    4.5157 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3379   -4.9280    5.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5713   -6.2445    5.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5611   -7.1973    5.1685 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3180   -6.8047    4.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0931   -5.4846    4.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8050   -8.6041    5.5141 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9285   -9.4277    5.3575 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
 15 18  1  0  0  0  0
  2  3  2  0  0  0  0
 18 19  2  0  0  0  0
  1  2  1  0  0  0  0
 18 20  1  0  0  0  0
  1  6  1  0  0  0  0
  3  4  1  0  0  0  0
 20 21  1  0  0  0  0
  4  5  2  0  0  0  0
 21 22  2  0  0  0  0
  5  1  1  0  0  0  0
 22 23  1  0  0  0  0
  9 10  1  0  0  0  0
 23 24  2  0  0  0  0
 10 11  2  0  0  0  0
 24 25  1  0  0  0  0
 11  7  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 11 12  1  0  0  0  0
 24 27  1  0  0  0  0
 12 13  2  0  0  0  0
 27 28  2  0  0  0  0
M  END
>  <MOL_ID>
molecules-06-M247-s001-mod

>  <DOI>
10.3390/M247

$$$$

File : molecules-06-M246-s001.mol

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.6500   -1.0125    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.9766   -0.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2333    0.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3193   -0.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6125   -1.8875    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
    1.5875   -2.9167    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.9141   -3.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1708   -4.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2568   -3.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0415   -3.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6541   -3.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4383   -3.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6109   -2.6432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9932   -2.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2114   -2.3468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3953   -2.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0088   -2.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5663   -1.5806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11  7  1  0  0  0  0
  2  3  2  0  0  0  0
 11 12  1  0  0  0  0
  1  6  1  0  0  0  0
 12 13  2  0  0  0  0
  8  9  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  1  2  1  0  0  0  0
 15 16  1  0  0  0  0
  3  4  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
  6  7  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  7  8  1  0  0  0  0
 15 18  1  0  0  0  0
  9 10  1  0  0  0  0
 18 19  2  0  0  0  0
 10 11  2  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-06-M246-s001

>  <DOI>
10.3390/M246

$$$$

File : molecules-06-M246-s001-mod.mol

 20 22  0  0  0  0  0  0  0  0999 V2000
   -0.0242    1.9357    0.0127 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.3867    2.4802    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5134    3.1973   -1.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2662    3.1846   -1.8760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6574    2.4594   -1.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 Fe  0  0  0  0  0  0  0  0  0  0  0  0
    0.0284   -1.9439   -0.0087 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.6620   -2.4673    1.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2595   -3.1957    1.8861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5065   -3.2149    1.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3829   -2.4883    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4179   -2.2674   -1.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5792   -1.5551   -0.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5396   -1.3504   -1.6453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3636   -1.8522   -2.9391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2035   -2.5639   -3.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2397   -2.7644   -2.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4017   -1.6311   -3.9630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4096   -1.0132   -3.6827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2323   -2.1144   -5.2095 O   0  0  0  0  0  0  0  0  0  0  0  0
 11  7  1  0  0  0  0
  2  3  2  0  0  0  0
 11 12  1  0  0  0  0
  1  6  1  0  0  0  0
 12 13  2  0  0  0  0
  8  9  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  1  2  1  0  0  0  0
 15 16  1  0  0  0  0
  3  4  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
  6  7  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  7  8  1  0  0  0  0
 15 18  1  0  0  0  0
  9 10  1  0  0  0  0
 18 19  2  0  0  0  0
 10 11  2  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-06-M246-s001-mod

>  <DOI>
10.3390/M246

$$$$

File : molecules-06-M244-s001.mol

 17 18  0  0  0  0  0  0  0  0999 V2000
   -1.2514    2.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2526    1.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5378    0.9140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1787    1.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1758    2.1578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5396    2.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5380    0.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1764   -0.3237    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8910    0.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6026   -0.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3167    0.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3173    0.9126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5979    1.3252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8868    0.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0313    1.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7463    0.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0304    2.1509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  1  0  0  0  0
  4  5  1  0  0  0  0
  9 10  2  0  0  0  0
  2  3  1  0  0  0  0
 10 11  1  0  0  0  0
  5  6  2  0  0  0  0
 11 12  2  0  0  0  0
  6  1  1  0  0  0  0
 12 13  1  0  0  0  0
  1  2  2  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  3  7  1  0  0  0  0
 12 15  1  0  0  0  0
  3  4  2  0  0  0  0
 15 16  1  0  0  0  0
  7  8  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
>  <MOL_ID>
molecules-06-M244-s001

>  <DOI>
10.3390/M244

$$$$

File : molecules-06-M244-s001-mod.mol

 17 18  0  0  0  0  0  0  0  0999 V2000
   -0.0201    1.3841    0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1676    2.0913    0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3738    1.4165   -0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3923    0.0344   -0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2046   -0.6729   -0.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0016    0.0019    0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6685    2.1876   -0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2110    2.4755    1.6818 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7001    3.3683    1.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4752    3.8077    2.4537 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6295    4.4996    2.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0352    4.7677    0.9110 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2533    4.3238   -0.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1029    3.6283    0.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2747    5.5114    0.6611 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7743    5.6912   -0.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8977    5.9818    1.5898 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  1  0  0  0  0
  4  5  1  0  0  0  0
  9 10  2  0  0  0  0
  2  3  1  0  0  0  0
 10 11  1  0  0  0  0
  5  6  2  0  0  0  0
 11 12  2  0  0  0  0
  6  1  1  0  0  0  0
 12 13  1  0  0  0  0
  1  2  2  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  3  7  1  0  0  0  0
 12 15  1  0  0  0  0
  3  4  2  0  0  0  0
 15 16  1  0  0  0  0
  7  8  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
>  <MOL_ID>
molecules-06-M244-s001-mod

>  <DOI>
10.3390/M244

$$$$

File : molecules-06-M243-s001.mol

 16 17  0  0  0  0  0  0  0  0999 V2000
   -1.7921   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0801   -0.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0801    0.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7921    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5042   -0.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5016    0.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2121    0.8185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9256    0.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9242   -0.4178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2131   -0.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3645    0.8187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3488    0.4041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3620    1.6437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3464   -0.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0583   -0.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3663   -0.8302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  2  0  0  0  0
  2  3  2  0  0  0  0
  8  9  1  0  0  0  0
  3  4  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  3 11  1  0  0  0  0
  6  4  1  0  0  0  0
 11 12  1  0  0  0  0
  5  6  2  0  0  0  0
 11 13  2  0  0  0  0
  5  1  1  0  0  0  0
 12 14  1  0  0  0  0
  6  7  1  0  0  0  0
 14 15  1  0  0  0  0
  1  2  1  0  0  0  0
  2 16  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-06-M243-s001

>  <DOI>
10.3390/M243

$$$$

File : molecules-06-M243-s001-mod.mol

 16 17  0  0  0  0  0  0  0  0999 V2000
   -0.0707    1.3572    0.1561 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0608    2.1192    0.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2718    1.5711    0.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4569    0.1035    0.5938 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0193   -0.0279   -0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2315   -0.6726    0.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3140   -2.0430    0.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1942   -2.7670   -0.3351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0156   -2.1257   -0.5308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1057   -0.7582   -0.3655 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4102    2.4059    0.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9064    2.8287   -0.8668 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    2.7442    1.3552 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0600    3.6708   -0.8221 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4735    4.0454   -2.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9505    3.6039   -0.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  2  0  0  0  0
  2  3  2  0  0  0  0
  8  9  1  0  0  0  0
  3  4  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  3 11  1  0  0  0  0
  6  4  1  0  0  0  0
 11 12  1  0  0  0  0
  5  6  2  0  0  0  0
 11 13  2  0  0  0  0
  5  1  1  0  0  0  0
 12 14  1  0  0  0  0
  6  7  1  0  0  0  0
 14 15  1  0  0  0  0
  1  2  1  0  0  0  0
  2 16  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-06-M243-s001-mod

>  <DOI>
10.3390/M243

$$$$

File : molecules-06-M242-s001.mol

 20 20  0  0  0  0  0  0  0  0999 V2000
    2.0542    0.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542   -0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7662   -0.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782   -0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782    0.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7662    1.0125    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    2.7662   -1.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3403   -0.6427    0.0000 Si  0  0  3  0  0  0  0  0  0  0  0  0
    4.1921   -0.6427    0.0000 Si  0  0  3  0  0  0  0  0  0  0  0  0
    0.6252   -0.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3415   -1.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1256    0.1539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1909   -1.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9071   -0.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6079   -1.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7662    1.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4807   -1.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0517   -1.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951   -2.2875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3372   -2.2875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  4  9  1  0  0  0  0
  2  3  1  0  0  0  0
  8 10  1  0  0  0  0
  3  4  1  0  0  0  0
  8 11  1  0  0  0  0
  4  5  2  0  0  0  0
  8 12  1  0  0  0  0
  5  6  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  3  7  2  0  0  0  0
  9 15  1  0  0  0  0
  7 18  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  1  2  2  0  0  0  0
  2  8  1  0  0  0  0
 17 19  3  0  0  0  0
  1  6  1  0  0  0  0
 18 20  3  0  0  0  0
M  END
>  <MOL_ID>
molecules-06-M242-s001

>  <DOI>
10.3390/M242

$$$$

File : molecules-06-M242-s001-mod.mol

 20 20  0  0  0  0  0  0  0  0999 V2000
    0.2882    1.9758    0.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0143    0.6820   -0.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0317   -0.2564   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3662    0.1906   -0.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6049    1.4976    0.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5794    2.3748    0.3055 N   0  0  3  0  0  0  0  0  0  0  0  0
    0.7391   -1.6622   -0.4824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7957    0.1419   -0.2181 Si  0  0  3  0  0  0  0  0  0  0  0  0
    3.7852   -1.0102   -0.2668 Si  0  0  3  0  0  0  0  0  0  0  0  0
   -2.3781   -0.5532    1.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8505    1.6061   -0.6810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9353   -1.1659   -1.5375 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1509   -1.2680   -2.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2950   -0.3214    0.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3251   -2.6388    0.5121 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8726    3.7836    0.5801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2097   -2.3669    0.3262 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4013   -2.3347   -1.5594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9624   -2.9259    0.9676 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9267   -2.8681   -2.4138 N   0  0  0  0  0  0  0  0  0  0  0  0
  4  9  1  0  0  0  0
  2  3  1  0  0  0  0
  8 10  1  0  0  0  0
  3  4  1  0  0  0  0
  8 11  1  0  0  0  0
  4  5  2  0  0  0  0
  8 12  1  0  0  0  0
  5  6  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  3  7  2  0  0  0  0
  9 15  1  0  0  0  0
  7 18  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  1  2  2  0  0  0  0
  2  8  1  0  0  0  0
 17 19  3  0  0  0  0
  1  6  1  0  0  0  0
 18 20  3  0  0  0  0
M  END
>  <MOL_ID>
molecules-06-M242-s001-mod

>  <DOI>
10.3390/M242

$$$$

File : molecules-06-M241-s001.mol

 15 15  0  0  0  0  0  0  0  0999 V2000
   -0.0973   -0.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0984   -1.2315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6164   -1.6444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3328   -1.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3300   -0.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6146    0.0086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8132   -1.6434    0.0000 Si  0  0  3  0  0  0  0  0  0  0  0  0
    0.6162   -2.4694    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0480   -1.6424    0.0000 Si  0  0  3  0  0  0  0  0  0  0  0  0
    2.0492   -2.4674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7618   -1.2288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4655   -2.2267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5274   -1.2304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8139   -2.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3970   -2.2263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4  5  1  0  0  0  0
  9 10  1  0  0  0  0
  2  3  1  0  0  0  0
  9 11  1  0  0  0  0
  5  6  2  0  0  0  0
  9 12  1  0  0  0  0
  6  1  1  0  0  0  0
  7 13  1  0  0  0  0
  1  2  2  0  0  0  0
  7 14  1  0  0  0  0
  2  7  1  0  0  0  0
  7 15  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-06-M241-s001

>  <DOI>
10.3390/M241

$$$$

File : molecules-06-M241-s001-mod.mol

 15 15  0  0  0  0  0  0  0  0999 V2000
   -0.1196    0.6124   -0.8018 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9865    1.4369   -0.7289 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2331    0.8760   -0.4888 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3182   -0.5004   -0.3307 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1675   -1.2599   -0.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0005   -0.6919   -0.6464 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8066    3.2829   -0.9511 Si  0  0  3  0  0  0  0  0  0  0  0  0
    3.6518    1.8716   -0.3893 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9675   -1.3152   -0.0061 Si  0  0  3  0  0  0  0  0  0  0  0  0
    4.3554   -1.2285    1.8140 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8953   -3.0982   -0.5415 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2965   -0.4315   -0.9671 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2172    3.7396   -2.7099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9466    3.7862   -0.5719 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9699    4.1641    0.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4  5  1  0  0  0  0
  9 10  1  0  0  0  0
  2  3  1  0  0  0  0
  9 11  1  0  0  0  0
  5  6  2  0  0  0  0
  9 12  1  0  0  0  0
  6  1  1  0  0  0  0
  7 13  1  0  0  0  0
  1  2  2  0  0  0  0
  7 14  1  0  0  0  0
  2  7  1  0  0  0  0
  7 15  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-06-M241-s001-mod

>  <DOI>
10.3390/M241

$$$$

File : molecules-06-M240-s001.mol

 11 11  0  0  0  0  0  0  0  0999 V2000
   -1.7240    1.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7240   -0.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4271   -1.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8698   -0.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8698    1.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4271    1.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4271    3.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4271   -2.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8438   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0365   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8438    1.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  1  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  5 11  1  6  0  0  0
M  END
>  <MOL_ID>
molecules-06-M240-s001

>  <DOI>
10.3390/M240

$$$$

File : molecules-06-M240-s001-mod.mol

 11 11  0  0  0  0  0  0  0  0999 V2000
   -0.0183    1.4964    0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3779   -0.5101   -0.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4482    0.2213    0.3830 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4441    1.6968   -0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0439    2.2362    0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8633    3.7322    0.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4750   -1.9933   -0.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6943   -2.8118   -1.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3200   -2.5349    1.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0147    1.8363   -1.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  5 11  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-06-M240-s001-mod

>  <DOI>
10.3390/M240

$$$$

File : molecules-06-M239-s001.mol

 11 12  0  0  0  0  0  0  0  0999 V2000
    1.8333    1.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8333   -0.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2954   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7657   -0.3958    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7657    1.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2954    2.1667    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8458    0.5167    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.0167    0.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2083    0.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1727   -1.9652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2875    3.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  3  7  1  1  0  0  0
  1  2  1  0  0  0  0
  7  8  1  0  0  0  0
  1  6  1  0  0  0  0
  7  9  1  0  0  0  0
  2  3  1  0  0  0  0
  4 10  1  6  0  0  0
  3  4  1  0  0  0  0
  6 11  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-06-M239-s001

>  <DOI>
10.3390/M239

$$$$

File : molecules-06-M239-s001-mod.mol

 11 12  0  0  0  0  0  0  0  0999 V2000
   -0.0189    1.5416    0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5158   -0.3777   -0.0144 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0033    0.0310   -1.4380 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9824    1.5766   -1.4295 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4842    1.9563   -0.0016 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1129    0.7929    0.8438 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.5861    0.7779    2.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6421    0.8139    0.8006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1115   -0.4738   -2.4340 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8044    3.3786    0.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  3  7  1  0  0  0  0
  1  2  1  0  0  0  0
  7  8  1  0  0  0  0
  1  6  1  0  0  0  0
  7  9  1  0  0  0  0
  2  3  1  0  0  0  0
  4 10  1  0  0  0  0
  3  4  1  0  0  0  0
  6 11  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-06-M239-s001-mod

>  <DOI>
10.3390/M239

$$$$

File : molecules-06-M238-s001.mol

 13 13  0  0  0  0  0  0  0  0999 V2000
   -0.1302   -0.2604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4479   -0.9740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1927   -0.9740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1927   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0469   -3.2865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4948   -0.3698    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4896   -0.3698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1302    1.0573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3125   -3.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4167   -2.5469    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4948    1.2656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1927    2.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2396    3.2865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  2 10  1  0  0  0  0
 11 12  1  0  0  0  0
  6 11  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-06-M238-s001

>  <DOI>
10.3390/M238

$$$$

File : molecules-06-M238-s001-mod.mol

 13 13  0  0  0  0  0  0  0  0999 V2000
   -0.0335    1.1876    0.2403 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0936   -0.1542    0.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0638    1.9637   -0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2633    1.3310   -0.3286 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3113    0.0123   -0.3769 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9624    3.7213    0.0609 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8705   -0.8675    0.3921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2350    1.7590    0.5498 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4982    2.1459   -0.6147 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2718   -0.7045   -0.1373 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1354    4.0314   -1.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2621    5.5394   -1.5695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1530    5.7911   -2.7100 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  2 10  1  0  0  0  0
 11 12  1  0  0  0  0
  6 11  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-06-M238-s001-mod

>  <DOI>
10.3390/M238

$$$$

File : molecules-06-M237-s001.mol

 18 20  0  0  0  0  0  0  0  0999 V2000
   -0.1302   -1.7760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4271   -2.5260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1667   -2.5260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1667   -4.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1302   -4.7604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4740   -1.7760    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4740   -1.9271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1302   -0.2708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3125   -4.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4271   -4.0156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4740   -0.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1667    0.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1667    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4740    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4740    4.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1667    4.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1615    4.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1615    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  2 10  1  0  0  0  0
 11 12  2  0  0  0  0
  6 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-06-M237-s001

>  <DOI>
10.3390/M237

$$$$

File : molecules-06-M237-s001-mod.mol

 18 20  0  0  0  0  0  0  0  0999 V2000
   -0.0161    1.3395    0.0094 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1784    2.0135    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3604    1.2946    0.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2997   -0.0285    0.0453 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1510    3.7743   -0.0593 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0431   -0.6315   -0.0286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2056    2.0779    0.0449 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6905    2.0029    0.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1748   -0.6500    0.0280 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2599    4.0596    0.9692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2886    3.1890    0.9065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4932    3.3993    1.7359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5732    4.5012    2.5898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7007    4.6915    3.3613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7510    3.7933    3.2906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6783    2.6992    2.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5591    2.5000    1.6652 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  2 10  1  0  0  0  0
 11 12  2  0  0  0  0
  6 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-06-M237-s001-mod

>  <DOI>
10.3390/M237

$$$$

File : molecules-06-M236-s001.mol

 16 16  0  0  0  0  0  0  0  0999 V2000
   -2.2917    0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2917   -0.8177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9896   -1.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3073   -0.8177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3073    0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9896    1.4427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4375   -1.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9583   -1.4219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6042   -0.0677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9583    1.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4844    1.6198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5990   -1.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1823    2.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8438   -2.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4844   -1.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0677   -2.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  4  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  1  6  4  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 11  1  0  0  0  0
  2 12  1  0  0  0  0
 11 13  1  0  0  0  0
  7 14  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-06-M236-s001

>  <DOI>
10.3390/M236

$$$$

File : molecules-06-M236-s001-mod.mol

 16 16  0  0  0  0  0  0  0  0999 V2000
    0.1512    1.6414   -0.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0666    0.2641   -0.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2187   -0.4978   -0.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4531    0.1271   -0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5370    1.4932   -0.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3884    2.2605   -0.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7128   -0.7092   -0.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4207   -0.6594   -1.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3173    0.5589   -1.4883 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5765    1.8806   -1.5369 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8905    2.1729   -0.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2821   -0.4083   -0.1912 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7079    3.6830   -0.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6340   -0.1420    1.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3173   10.2128    6.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3381    8.6830    6.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  4  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  1  6  4  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 11  1  0  0  0  0
  2 12  1  0  0  0  0
 11 13  1  0  0  0  0
  7 14  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-06-M236-s001-mod

>  <DOI>
10.3390/M236

$$$$

File : molecules-06-M235-s001.mol

 22 23  0  0  0  0  0  0  0  0999 V2000
    0.2260    0.7283    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   -0.3615    1.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1019    0.9386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9719    0.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1513   -0.0120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3574    0.7176    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.9407    0.1343    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6758    0.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5467    1.3236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7319    1.4526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0542    0.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8792    0.7208    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7042    0.7208    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5292    0.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5250   -0.1042    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3574    2.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4108    0.1342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1028    0.5835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0500   -0.1042    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2325    2.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5553   -0.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3417   -1.2624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0  0  0  0
 11 12  1  0  0  0  0
  1  2  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  2  3  2  0  0  0  0
 14 15  2  0  0  0  0
 14  6  1  0  0  0  0
  3  4  1  0  0  0  0
 10 16  1  0  0  0  0
  4  5  2  0  0  0  0
  8 17  1  0  0  0  0
  7  8  2  0  0  0  0
 17 18  1  0  0  0  0
  8  9  1  0  0  0  0
 11 19  2  0  0  0  0
 11  1  1  0  0  0  0
  9 10  2  0  0  0  0
  2 20  1  0  0  0  0
 10  6  1  0  0  0  0
  4 21  1  0  0  0  0
  5  1  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-06-M235-s001

>  <DOI>
10.3390/M235

$$$$

File : molecules-06-M235-s001-mod.mol

 22 23  0  0  0  0  0  0  0  0999 V2000
    0.8253    0.0098   -0.6134 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.1723   -1.2953   -0.7819 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0683   -1.9626   -1.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9863   -1.0439   -1.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5359    0.1334   -0.9209 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8135    4.3992   -1.0048 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.5434    4.8051    0.1200 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6560    5.3557   -0.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6764    5.3211   -1.6906 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5380    4.7251   -2.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6434    1.0045   -0.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0807    2.6213   -0.2010 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7702    3.5817    0.4822 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6115    3.7898   -0.9942 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9259    3.2237   -2.4572 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1394    4.4746   -3.5414 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    5.9306    0.5932 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7924    6.4416   -0.2184 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2455    0.6511    0.2733 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5395   -1.8888   -0.5594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4007   -1.3602   -1.6803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5094   -2.7533   -1.9795 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0  0  0  0
 11 12  1  0  0  0  0
  1  2  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  2  3  2  0  0  0  0
 14 15  2  0  0  0  0
 14  6  1  0  0  0  0
  3  4  1  0  0  0  0
 10 16  1  0  0  0  0
  4  5  2  0  0  0  0
  8 17  1  0  0  0  0
  7  8  2  0  0  0  0
 17 18  1  0  0  0  0
  8  9  1  0  0  0  0
 11 19  2  0  0  0  0
 11  1  1  0  0  0  0
  9 10  2  0  0  0  0
  2 20  1  0  0  0  0
 10  6  1  0  0  0  0
  4 21  1  0  0  0  0
  5  1  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-06-M235-s001-mod

>  <DOI>
10.3390/M235

$$$$

File : molecules-06-M234-s001.mol

 26 27  0  0  0  0  0  0  0  0999 V2000
    0.2260    0.7283    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   -0.3615    1.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1019    0.9386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9719    0.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1513   -0.0120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3574    0.7176    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.9407    0.1343    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6758    0.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5467    1.3236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7319    1.4526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0542    0.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8792    0.7208    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7042    0.7208    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5292    0.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5250   -0.1042    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3574    2.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4108    0.1342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4540   -0.6897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1028    0.5835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8378    0.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0500   -0.1042    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2325    2.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5553   -0.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3522   -0.2520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3417   -1.2624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9250   -1.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0  0  0  0
  2  3  2  0  0  0  0
 14 15  2  0  0  0  0
 14  6  1  0  0  0  0
  3  4  1  0  0  0  0
 10 16  1  0  0  0  0
  4  5  2  0  0  0  0
  8 17  1  0  0  0  0
  7  8  2  0  0  0  0
 17 18  2  0  0  0  0
  8  9  1  0  0  0  0
 17 19  1  0  0  0  0
  9 10  2  0  0  0  0
 19 20  1  0  0  0  0
 10  6  1  0  0  0  0
 11 21  2  0  0  0  0
 11  1  1  0  0  0  0
  5  1  1  0  0  0  0
  2 22  1  0  0  0  0
  6  7  1  0  0  0  0
  4 23  1  0  0  0  0
 11 12  1  0  0  0  0
 23 24  2  0  0  0  0
  1  2  1  0  0  0  0
 23 25  1  0  0  0  0
 12 13  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-06-M234-s001

>  <DOI>
10.3390/M234

$$$$

File : molecules-06-M234-s001-mod.mol

 26 27  0  0  0  0  0  0  0  0999 V2000
   -1.5826    1.5546   -0.3188 N   0  0  3  0  0  0  0  0  0  0  0  0
   -2.8097    2.1437   -0.3802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6307    3.4791   -0.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2429    3.7291   -0.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6191    2.5679   -0.2336 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5291   -3.8683   -2.5115 N   0  0  3  0  0  0  0  0  0  0  0  0
   -0.7574   -5.0112   -1.7343 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9682   -6.0257   -2.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8782   -5.5475   -3.8758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6145   -4.2266   -3.8234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3388    0.2291   -0.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2741   -0.3445   -0.3485 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0687   -2.3757   -0.3633 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2754   -2.6301   -2.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1597   -1.3117   -3.1296 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4364   -3.3102   -5.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2493   -7.4180   -2.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4270   -8.2712   -2.9927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3087   -7.7423   -0.8400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5892   -9.1300   -0.5174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6422   -0.8809   -0.3317 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1329    1.4288   -0.4759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6035    5.0583   -0.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2867    6.0626   -0.2042 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7375    5.1573   -0.1014 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2971    6.4957   -0.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0  0  0  0
  2  3  2  0  0  0  0
 14 15  2  0  0  0  0
 14  6  1  0  0  0  0
  3  4  1  0  0  0  0
 10 16  1  0  0  0  0
  4  5  2  0  0  0  0
  8 17  1  0  0  0  0
  7  8  2  0  0  0  0
 17 18  2  0  0  0  0
  8  9  1  0  0  0  0
 17 19  1  0  0  0  0
  9 10  2  0  0  0  0
 19 20  1  0  0  0  0
 10  6  1  0  0  0  0
 11 21  2  0  0  0  0
 11  1  1  0  0  0  0
  5  1  1  0  0  0  0
  2 22  1  0  0  0  0
  6  7  1  0  0  0  0
  4 23  1  0  0  0  0
 11 12  1  0  0  0  0
 23 24  2  0  0  0  0
  1  2  1  0  0  0  0
 23 25  1  0  0  0  0
 12 13  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-06-M234-s001-mod

>  <DOI>
10.3390/M234

$$$$

File : molecules-06-M233-s001.mol

 20 21  0  0  0  0  0  0  0  0999 V2000
    3.2167   -2.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8301   -1.8042    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4435   -2.1583    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0570   -1.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6032   -1.8042    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    3.2167   -2.8667    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6704   -2.1583    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.0570   -1.0958    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5295   -1.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8367   -0.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4825   -1.5690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9565   -2.0953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7480   -2.8588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4408   -3.0061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7950   -2.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3210   -1.8663    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0559   -0.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7780   -1.6431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2229   -3.3343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4995   -2.3185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  5  1  0  0  0  0
  7 13  1  0  0  0  0
  1  2  1  0  0  0  0
  4  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  8  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16  7  1  0  0  0  0
  5  9  1  0  0  0  0
  9 17  1  0  0  0  0
 11 18  1  0  0  0  0
  1  5  1  0  0  0  0
 13 19  1  0  0  0  0
  2  3  1  0  0  0  0
 15 20  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-06-M233-s001

>  <DOI>
10.3390/M233

$$$$

File : molecules-06-M233-s001-mod.mol

 20 21  0  0  0  0  0  0  0  0999 V2000
    0.4058    2.2998   -0.8344 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8897    3.0871   -1.1645 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1765    1.4816   -1.0649 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0307    0.8841   -2.6626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7410    3.0073   -0.8070 N   0  0  3  0  0  0  0  0  0  0  0  0
    0.3777    0.6124   -0.5461 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7312   -0.2030   -3.0421 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.9951    1.6675   -3.7782 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9933    2.4994   -0.6458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8606    3.5357   -0.6705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1227    4.7128   -0.8516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8566    4.3978   -0.9332 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7789   -0.7289   -4.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5892   -1.8099   -4.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0526   -1.9533   -2.9411 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5452   -0.9902   -2.2172 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3486    1.0452   -0.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6920    6.1054   -0.9385 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0583   -0.2021   -5.5106 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9827   -3.0312   -2.4470 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  5  1  0  0  0  0
  7 13  1  0  0  0  0
  1  2  1  0  0  0  0
  4  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  8  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16  7  1  0  0  0  0
  5  9  1  0  0  0  0
  9 17  1  0  0  0  0
 11 18  1  0  0  0  0
  1  5  1  0  0  0  0
 13 19  1  0  0  0  0
  2  3  1  0  0  0  0
 15 20  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-06-M233-s001-mod

>  <DOI>
10.3390/M233

$$$$

File : molecules-06-M232-s001.mol

 24 23  0  0  0  0  0  0  0  0999 V2000
    3.2167   -2.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8301   -1.8042    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4435   -2.1583    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0570   -1.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6032   -1.8042    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    3.2167   -2.8667    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6704   -2.1583    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.0570   -1.0958    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6032   -1.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9898   -2.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6704   -2.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2838   -1.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9898   -0.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9898   -0.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3764    0.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3764   -1.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7629   -2.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1495   -1.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8973   -2.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5107   -1.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1241   -2.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2838   -3.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2838   -3.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8973   -4.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  9 13  1  0  0  0  0
  4  7  1  0  0  0  0
 13 14  1  0  0  0  0
  3  4  1  0  0  0  0
 14 15  1  0  0  0  0
  4  8  2  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
  5  9  1  0  0  0  0
 17 18  1  0  0  0  0
  1  5  1  0  0  0  0
 12 19  1  0  0  0  0
  5 10  1  0  0  0  0
 19 20  1  0  0  0  0
  2  3  1  0  0  0  0
 20 21  1  0  0  0  0
  7 11  1  0  0  0  0
 11 22  1  0  0  0  0
  1  6  2  0  0  0  0
 22 23  1  0  0  0  0
  7 12  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-06-M232-s001

>  <DOI>
10.3390/M232

$$$$

File : molecules-06-M232-s001-mod.mol

 24 23  0  0  0  0  0  0  0  0999 V2000
   -0.0211    1.7077    0.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0215   -0.3894    0.0193 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3570   -0.2916   -1.6567 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1368    2.3974    0.0041 N   0  0  3  0  0  0  0  0  0  0  0  0
   -1.5152    2.5435    0.0231 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6130   -0.4865   -2.1050 N   0  0  3  0  0  0  0  0  0  0  0  0
   -1.0972    0.0538   -2.7632 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4152    1.6823   -0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1169    3.8623    0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9002   -0.4029   -3.5391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6911   -0.7821   -1.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8465    1.4411   -1.4600 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1818    0.6942   -1.4767 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6130    0.4530   -2.9247 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0962    4.3800   -1.4275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0755    5.9098   -1.4191 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0548    6.4275   -2.8587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3339    0.5260   -0.6926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4599    0.2173    0.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1027    1.5253    0.7617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7326   -1.7847   -4.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0325   -1.6973   -5.6720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8650   -3.0792   -6.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  9 13  1  0  0  0  0
  4  7  1  0  0  0  0
 13 14  1  0  0  0  0
  3  4  1  0  0  0  0
 14 15  1  0  0  0  0
  4  8  2  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
  5  9  1  0  0  0  0
 17 18  1  0  0  0  0
  1  5  1  0  0  0  0
 12 19  1  0  0  0  0
  5 10  1  0  0  0  0
 19 20  1  0  0  0  0
  2  3  1  0  0  0  0
 20 21  1  0  0  0  0
  7 11  1  0  0  0  0
 11 22  1  0  0  0  0
  1  6  2  0  0  0  0
 22 23  1  0  0  0  0
  7 12  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-06-M232-s001-mod

>  <DOI>
10.3390/M232

$$$$

File : molecules-06-M231-s001.mol

 29 33  0  0  0  0  0  0  0  0999 V2000
    2.9370   -8.3428    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4361   -8.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9060   -6.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6955   -6.0370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4786   -6.9140    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3161   -9.5685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6983  -10.9383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5753  -12.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0702  -12.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6838  -10.6356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8068   -9.4187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6343   -3.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9927   -3.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7427   -4.3520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2427   -4.3520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9927   -5.6541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9927   -5.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4927   -5.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2427   -4.3520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4927   -3.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9927   -3.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2750   -2.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2750   -3.9593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0270   -4.7406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3239   -3.9593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3239   -2.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0270   -1.7041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6989   -4.5406    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    3.7614   -2.0062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 15 21  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 12  1  0  0  0  0
 12 29  1  0  0  0  0
 26 29  1  0  0  0  0
 28  4  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-06-M231-s001

>  <DOI>
10.3390/M231

$$$$

File : molecules-06-M231-s001-mod.mol

 29 33  0  0  0  0  0  0  0  0999 V2000
    1.1679    1.4058    2.3141 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8271    1.0122    3.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1962   -0.3332    3.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7344   -0.7291    1.9847 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0960    0.3298    1.4203 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1292    1.8436    4.5749 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6220    3.1377    4.6714 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9057    3.9063    5.7821 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6924    3.3943    6.7980 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1985    2.1102    6.7074 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9163    1.3308    5.6038 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9742   -2.4295    0.7093 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1062   -1.6829    0.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0775   -0.2929    0.5732 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206    0.4448    0.8958 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0280    0.3132    0.4293 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2866    1.8269    1.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4480    2.5085    1.3817 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6447    1.8241    1.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6850    0.4534    1.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5291   -0.2404    1.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4525   -5.4057    1.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9939   -4.3334    1.9500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2906   -3.1499    2.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9633   -3.0340    1.4772 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5096   -4.1159    0.7829 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7949   -5.3009    0.6791 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8883   -1.9946    1.4182 N   0  0  3  0  0  0  0  0  0  0  0  0
    2.7573   -3.7189    0.3124 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 15 21  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 12  1  0  0  0  0
 12 29  1  0  0  0  0
 26 29  1  0  0  0  0
 28  4  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-06-M231-s001-mod

>  <DOI>
10.3390/M231

$$$$

File : molecules-06-M230-s001.mol

 28 32  0  0  0  0  0  0  0  0999 V2000
   -1.7800    1.8650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2250    1.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8900    1.8650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4450    1.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8900    0.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7800    0.3150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4450    2.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4450    2.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8900    1.8650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4450    1.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7800    1.8650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2225    1.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7800    0.3150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8900    0.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2625   -0.3375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3150   -0.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9625   -1.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9625   -1.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0750   -1.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6300   -1.8675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0750   -2.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9625   -2.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4075   -1.8675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4075   -1.8675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9625   -2.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0725   -2.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6300   -1.8675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0725   -1.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  4 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 10 14  1  0  0  0  0
  6 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 17 23  1  0  0  0  0
 18 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 18 28  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-06-M230-s001

>  <DOI>
10.3390/M230

$$$$

File : molecules-06-M230-s001-mod.mol

 28 32  0  0  0  0  0  0  0  0999 V2000
    1.3683    1.5175   -1.6119 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1501    0.1704   -1.6306 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5716    1.9926   -1.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5013    1.0624   -0.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2388   -0.2417   -0.5878 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1139   -0.6978   -1.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8527    3.3756   -1.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0047    3.8396   -0.4822 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9751    2.9606    0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7532    1.5668    0.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1734    3.4530    0.5969 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0750    2.5572    1.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7931    1.1873    1.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6658    0.7363    0.5296 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8813   -2.0668   -1.1289 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7176    0.2844    1.5557 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8950   -2.9542   -0.7573 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9835    0.7273    1.9488 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5851   -4.1071   -0.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5892   -4.9818    0.3187 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9021   -4.7109   -0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2141   -3.5641   -0.7280 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2141   -2.6882   -1.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5462    0.2657    3.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7973    0.7054    3.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4897    1.6045    2.7273 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9325    2.0661    1.5487 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6845    1.6257    1.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  4 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 10 14  1  0  0  0  0
  6 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 17 23  1  0  0  0  0
 18 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 18 28  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-06-M230-s001-mod

>  <DOI>
10.3390/M230

$$$$

File : molecules-06-M229-s001.mol

 27 29  0  0  0  0  0  0  0  0999 V2000
   -3.4479   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5000   -1.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6979   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7969   -2.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7969   -1.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5990   -0.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9010   -0.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0469   -1.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8490   -0.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7031   -1.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1510   -0.0521    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5521   -0.0521    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0521    0.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3490    0.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0521    0.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0521    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5521    1.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1510    1.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3490    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3490    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8490    1.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3490    0.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6510    0.8021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0521    0.8021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -0.3490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 13 19  1  0  0  0  0
 14 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 14 24  1  0  0  0  0
 11 25  2  0  0  0  0
 12 26  2  0  0  0  0
 12 27  2  0  0  0  0
M  END
>  <MOL_ID>
molecules-06-M229-s001

>  <DOI>
10.3390/M229

$$$$

File : molecules-06-M229-s001-mod.mol

 27 29  0  0  0  0  0  0  0  0999 V2000
   -0.0167    1.3781    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2084   -0.6789   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3960    0.0285   -0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3773    1.4107   -0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1710    2.0855    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    2.1819   -0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0969    2.4497   -1.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4113    3.2327   -1.4764 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2525    4.5049   -0.6415 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7306    2.2070   -0.7706 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8389    3.6782   -3.1821 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0823    4.9154   -3.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7665    0.8119   -1.8462 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4150    4.5528   -2.9589 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3905    5.5234   -2.8277 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0332    6.8567   -2.7528 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7005    7.2194   -2.8097 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7253    6.2490   -2.9453 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5832    0.8198   -2.9615 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6113   -0.2747   -3.8054 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8231   -1.3773   -3.5337 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0070   -1.3856   -2.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9822   -0.2928   -1.5717 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9883    2.8249   -1.0063 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5020    2.6000   -3.8278 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7557    4.3523   -3.8078 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 13 19  1  0  0  0  0
 14 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 14 24  1  0  0  0  0
 11 25  2  0  0  0  0
 12 26  2  0  0  0  0
 12 27  2  0  0  0  0
M  END
>  <MOL_ID>
molecules-06-M229-s001-mod

>  <DOI>
10.3390/M229

$$$$

File : molecules-06-M228-s001.mol

 19 21  0  0  0  0  0  0  0  0999 V2000
   -2.5104    0.7396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5104   -0.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2083   -1.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0885   -0.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0885    0.7396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2083    1.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2656   -1.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7292   -1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3750   -0.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7292    1.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2656    1.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0885    1.5573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0885   -1.6979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3750   -1.2188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5104   -2.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9115   -2.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7240   -2.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5885    2.1302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6823    2.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  6  0  0  0
  4 13  1  6  0  0  0
  2 14  1  1  0  0  0
  2 15  1  6  0  0  0
  3 15  1  6  0  0  0
  7 16  1  1  0  0  0
  7 17  1  6  0  0  0
 11 18  1  6  0  0  0
 11 19  1  1  0  0  0
M  END
>  <MOL_ID>
molecules-06-M228-s001

>  <DOI>
10.3390/M228

$$$$

File : molecules-06-M228-s001-mod.mol

 19 21  0  0  0  0  0  0  0  0999 V2000
    0.0118    1.5760   -0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0077    0.0564   -0.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2384   -0.6789   -0.6010 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070    0.0879   -0.8850 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3355    1.5682   -1.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4127    2.1433    0.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6904   -0.4038   -0.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0714    0.3913    1.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9879    1.5669    0.8058 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2151    2.7224    0.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5929    2.3668   -1.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8248    1.7324   -1.9509 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7533   -0.2160   -1.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8684   -0.6615    0.9396 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0828   -0.5031   -1.4094 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3966   -1.8350    0.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8958   -0.4482   -1.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5459    1.6207   -1.8593 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2872    3.6629   -1.8530 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  4 13  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-06-M228-s001-mod

>  <DOI>
10.3390/M228

$$$$

File : molecules-06-M227-s001.mol

 19 21  0  0  0  0  0  0  0  0999 V2000
   -2.5625    0.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5625   -1.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2604   -2.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0417   -1.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0417    0.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2604    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6563   -2.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0417    0.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1042   -2.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6042   -2.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6615   -1.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6615    0.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6042    1.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1042    1.1198    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2448   -3.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3438   -3.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0677    2.5521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8542    3.4219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6458    2.5521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  1  0  0  0
  9 16  1  6  0  0  0
 13 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-06-M227-s001

>  <DOI>
10.3390/M227

$$$$

File : molecules-06-M227-s001-mod.mol

 19 21  0  0  0  0  0  0  0  0999 V2000
    0.0297    1.4847    0.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0345   -0.0166    0.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0635   -0.7175   -0.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3699   -0.1314   -0.7318 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1954    1.3351   -1.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4633    2.0189    0.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2202   -0.7460    0.4559 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3969   -0.2650    0.4013 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7797   -0.8578   -2.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1542   -2.3052   -1.7011 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6433   -2.4720   -1.8407 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4871   -2.1571   -0.6548 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6788   -0.6632   -0.5212 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7264    0.1481   -0.0354 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6034   -0.8532   -3.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9825   -0.1510   -2.6876 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7098    0.0670   -0.8205 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4159    1.2900   -0.5222 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2186    1.3394   -0.0442 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 13 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-06-M227-s001-mod

>  <DOI>
10.3390/M227

$$$$

File : molecules-06-M226-s001.mol

 23 26  0  0  0  0  0  0  0  0999 V2000
   -7.4740   -1.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9740   -1.9427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2240   -0.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9740    0.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4740    0.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2240   -0.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7292   -0.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9844    0.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7292    1.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2240    1.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9844   -1.9427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -1.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7604   -0.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7396   -0.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2396   -0.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7396   -0.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4896   -1.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9844   -1.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7292   -0.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9844    0.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4896    0.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2292   -0.6458    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  4 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  8 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  3  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-06-M226-s001

>  <DOI>
10.3390/M226

$$$$

File : molecules-06-M226-s001-mod.mol

 23 26  0  0  0  0  0  0  0  0999 V2000
   -0.0157    1.3097    0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1471   -0.6805   -0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3799    0.0090   -0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3695    1.4137   -0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1592    2.0524    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1633   -2.1481   -0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4133   -2.8075   -0.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6128   -2.0584   -0.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5966   -0.7098   -0.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0301   -2.8459   -0.0122 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0262   -4.1567   -0.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2246   -4.8895   -0.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4413   -4.2094   -0.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1965   -6.3212   -0.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1735   -7.4949   -0.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1455   -8.9267   -0.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3399   -9.6522   -0.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3053  -11.0307   -0.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0912  -11.6960   -0.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0958  -10.9838   -0.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0763   -9.6049   -0.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0502  -13.7906   -0.0684 I   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  4 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  8 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  3  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-06-M226-s001-mod

>  <DOI>
10.3390/M226

$$$$

File : molecules-06-M225-s001.mol

 17 19  0  0  0  0  0  0  0  0999 V2000
   -5.2292   -1.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7292   -1.9427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9792   -0.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7292    0.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2292    0.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9792   -0.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4844   -0.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7396    0.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4844    1.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9792    1.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7396   -1.9427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7448   -1.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4844   -0.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7448    0.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9844   -0.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4844   -0.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9844   -0.6458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  4 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  8 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  3  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-06-M225-s001

>  <DOI>
10.3390/M225

$$$$

File : molecules-06-M225-s001-mod.mol

 17 19  0  0  0  0  0  0  0  0999 V2000
   -0.0157    1.3097    0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1470   -0.6805   -0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3797    0.0088   -0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3694    1.4136   -0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1593    2.0524    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1632   -2.1482   -0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4130   -2.8076   -0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6124   -2.0587   -0.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5963   -0.7101   -0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0307   -2.8465   -0.0122 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0283   -4.1578   -0.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2256   -4.8888   -0.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4405   -4.2101   -0.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1979   -6.3205   -0.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1752   -7.4943   -0.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1548   -8.5441   -0.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  4 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  8 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  3  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-06-M225-s001-mod

>  <DOI>
10.3390/M225

$$$$

File : molecules-06-M224-s001.mol

 20 22  0  0  0  0  0  0  0  0999 V2000
   -6.2708   -1.8438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7708   -1.8438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0208   -0.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7708    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2708    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0052   -0.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5208   -0.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7448    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5208    2.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0208    2.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7448   -1.8438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2708   -1.8438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4583   -0.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2708    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9583   -0.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4583   -0.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9792   -0.5469    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    6.2604    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0313   -2.0469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0104   -0.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  4 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  8 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  3  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-06-M224-s001

>  <DOI>
10.3390/M224

$$$$

File : molecules-06-M224-s001-mod.mol

 20 22  0  0  0  0  0  0  0  0999 V2000
   -0.0157    1.3097    0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1470   -0.6805   -0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3797    0.0088   -0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3694    1.4136   -0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1593    2.0524    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1632   -2.1482   -0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4130   -2.8076   -0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6124   -2.0587   -0.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5963   -0.7101   -0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0307   -2.8465   -0.0122 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0283   -4.1578   -0.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2256   -4.8888   -0.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4405   -4.2101   -0.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1979   -6.3205   -0.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1752   -7.4943   -0.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1384   -9.3939   -0.0530 Si  0  0  0  0  0  0  0  0  0  0  0  0
    2.8824  -10.0487   -0.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2631  -10.0048    1.4740 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2336   -9.9909   -1.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  4 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  8 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  3  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-06-M224-s001-mod

>  <DOI>
10.3390/M224

$$$$

File : molecules-06-M223-s001.mol

 33 36  0  0  0  0  0  0  0  0999 V2000
   -2.5208   -2.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5208   -1.2656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -3.5260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0833   -2.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0833   -1.2656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -0.5260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3854   -0.5260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3854    0.9844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0833    1.7240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135    0.9844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8177   -0.9844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6875    0.2344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8177    1.4427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1302    2.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2031    3.5260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5833    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5365    2.0573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5365    0.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5104   -0.5260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5104   -2.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8750   -0.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5208   -0.0677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3854    2.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3854   -2.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5208   -2.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8125   -0.5260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1302   -1.2656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1302   -2.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8125   -3.5260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5625   -3.5260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5625   -0.3594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8750   -0.9844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5625    0.9844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  2  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
  2 22  1  1  0  0  0
  8 23  1  1  0  0  0
  7 24  1  6  0  0  0
  2 25  1  0  0  0  0
  2 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 25 29  1  0  0  0  0
 28 30  1  0  0  0  0
 27 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
M  END
>  <MOL_ID>
molecules-06-M223-s001

>  <DOI>
10.3390/M223

$$$$

File : molecules-06-M223-s001-mod.mol

 33 36  0  0  0  0  0  0  0  0999 V2000
   -0.2807    1.9175   -0.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2278    0.3587   -0.4114 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1587    2.4046   -0.6206 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5169    2.0001   -2.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3664    0.5253   -2.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6058   -0.2568   -1.6006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1308   -0.0146   -3.5182 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4297   -1.2113   -4.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292   -2.2633   -3.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5191   -1.7219   -1.9296 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2596    0.8990   -4.7408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8119   -0.0830   -5.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2000   -1.4389   -5.4349 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2447   -2.5354   -5.3298 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5490   -3.8914   -5.1952 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1159   -2.5318   -6.5875 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2451   -3.5519   -6.4287 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1163   -3.5484   -7.6863 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2455   -4.5685   -7.5275 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0418   -4.6551   -8.8310 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1724   -4.1306   -6.3917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7069   -1.0447    0.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0199   -0.8491   -4.4991 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5482   -0.3527   -3.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7711    0.3037   -0.6222 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2466    0.2825    1.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7449    0.8023    2.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9715    1.2290    1.7398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4804    1.2485    0.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7805    1.6646    2.7329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3678    0.8513    3.4221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0191    1.3184    4.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6883    0.3679    3.7781 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  2  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
  2 22  1  0  0  0  0
  8 23  1  0  0  0  0
  7 24  1  0  0  0  0
  2 25  1  0  0  0  0
  2 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 25 29  1  0  0  0  0
 28 30  1  0  0  0  0
 27 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
M  END
>  <MOL_ID>
molecules-06-M223-s001-mod

>  <DOI>
10.3390/M223

$$$$

File : molecules-06-M221-s001.mol

 34 37  0  0  0  0  0  0  0  0999 V2000
   -4.1667   -2.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1667   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8542   -2.7396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5625   -2.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5625   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8542    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2552    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2552    1.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5625    2.4844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8542    1.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1823   -0.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0521    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1823    2.2188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1667    1.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2552    3.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2552   -1.0677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0521    3.7344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9531    4.8385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8490    4.2188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0729    3.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8958    3.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8802    1.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6094    2.2188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4844    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3490    0.4219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3490   -2.9948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1667   -3.8802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5625    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6875   -0.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1979    0.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6042   -0.2969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9844   -2.9948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3490   -4.8385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5208   -4.1927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
  2 14  1  1  0  0  0
  8 15  1  1  0  0  0
  7 16  1  6  0  0  0
 13 17  1  1  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
  2 25  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  6  0  0  0
  5 28  1  6  0  0  0
  6 28  1  6  0  0  0
 25 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 26 32  1  0  0  0  0
 26 33  1  1  0  0  0
 26 34  1  6  0  0  0
M  END
>  <MOL_ID>
molecules-06-M221-s001

>  <DOI>
10.3390/M221

$$$$

File : molecules-06-M221-s001-mod.mol

 34 37  0  0  0  0  0  0  0  0999 V2000
    0.2040    1.2954   -0.6260 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5633   -0.1573   -0.8301 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4149    2.1743   -0.4014 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1573    1.8169    0.8681 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3603    0.3175    1.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5275   -0.6850    0.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7142   -0.1246    1.5503 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2814   -1.1534    0.5356 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3988   -2.3812    0.6325 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0988   -2.0632   -0.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8208    0.9329    1.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1160    0.0733    1.5788 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7350   -1.2993    0.9669 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127   -0.3164   -2.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2134   -0.5770   -0.8800 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5602   -0.7679    2.9299 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6198   -1.6050   -0.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0824   -1.6781    0.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2041   -2.9451   -0.8535 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0031   -3.1919   -2.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5874   -4.5320   -2.7448 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3865   -4.7789   -4.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8689   -4.9338   -3.6806 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8842   -6.0561   -4.7023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7181   -0.9925   -0.7929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5465    1.7962   -1.8617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4543    1.3764    0.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2355   -0.3942    1.5956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4749   -0.7078    0.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6990   -1.6215    0.5937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4059   -1.3555    1.8069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7850    3.3024   -1.7379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8023    1.1218   -1.9620 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0466    1.5944   -2.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
  2 14  1  0  0  0  0
  8 15  1  0  0  0  0
  7 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
  2 25  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 28  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 26 32  1  0  0  0  0
 26 33  1  0  0  0  0
 26 34  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-06-M221-s001-mod

>  <DOI>
10.3390/M221

$$$$

File : molecules-06-M220-s001.mol

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.5990    0.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3073    0.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0104    0.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3073    2.2552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8958    0.7552    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.2865    0.7552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5938    0.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5938   -1.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2865   -2.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0104   -1.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8906    0.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1927    0.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1927   -1.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8906   -2.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1927    1.5052    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  1  5  2  0  0  0  0
  3  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  3 10  1  0  0  0  0
  7 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  8 14  2  0  0  0  0
  5 15  2  0  0  0  0
M  CHG  2   5   1  15  -1
M  END
>  <MOL_ID>
molecules-06-M220-s001

>  <DOI>
10.3390/M220

$$$$

File : molecules-06-M220-s001-mod.mol

 15 16  0  0  0  0  0  0  0  0999 V2000
   -0.0169    1.3939    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2701   -0.7618    0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0665   -0.5995   -0.0113 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0570    2.0335    0.0029 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.4144   -0.1020    0.0246 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5827   -0.7433    0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6127   -2.1627    0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3969   -2.8754    0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2328   -2.1663   -0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7991   -0.0335    0.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9773   -0.7141    0.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0029   -2.1074    0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8467   -2.8290    0.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0227    2.6087   -0.0032 N   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  1  5  2  0  0  0  0
  3  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  3 10  1  0  0  0  0
  7 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  8 14  2  0  0  0  0
  5 15  2  0  0  0  0
M  CHG  2   5   1  15  -1
M  END
>  <MOL_ID>
molecules-06-M220-s001-mod

>  <DOI>
10.3390/M220

$$$$

File : molecules-06-M219-s001.mol

 13 12  0  0  0  0  0  0  0  0999 V2000
   -3.7969    0.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2969    0.5052    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.8385   -0.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0521   -1.8021    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2656   -0.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3854   -1.3073    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5469    1.7969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0469    1.7969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8177   -0.2552    0.0000 B   0  5  0  0  0  0  0  0  0  0  0  0
    2.8177   -1.7552    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5208    0.5052    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1146    0.5052    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2656   -0.6458    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  2  0  0  0  0
  3  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
M  CHG  2   2   1   9  -1
M  END
>  <MOL_ID>
molecules-06-M219-s001

>  <DOI>
10.3390/M219

$$$$

File : molecules-06-M219-s001-mod.mol

 13 12  0  0  0  0  0  0  0  0999 V2000
   -0.0158    1.3142    0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.1594   -0.5763   -0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3989    0.6014   -0.0176 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1920    1.8849    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4425   -2.4459   -0.0243 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2371   -0.7855    0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5490   -1.2618   -1.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0615    8.2547    6.1200 B   0  5  0  0  0  0  0  0  0  0  0  0
    8.0801    6.8849    6.1125 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.3468    8.7289    6.1103 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3989    8.7086    5.0101 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4203    8.6965    7.2472 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  2  0  0  0  0
  3  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
M  CHG  2   2   1   9  -1
M  END
>  <MOL_ID>
molecules-06-M219-s001-mod

>  <DOI>
10.3390/M219

$$$$

File : molecules-06-M218-s001.mol

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.2865   -1.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2865   -2.9531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0417   -3.7083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0417   -0.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2865   -1.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2865   -2.9531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5365   -3.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8698   -2.9531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8698   -1.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5365   -0.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6250   -3.7865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0417    0.7917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6250   -0.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6250    0.7917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2865    1.5365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2865    3.0365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0417    3.7865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2865    3.0365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2865    1.5365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8698   -1.4635    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  4  1  2  0  0  0  0
  2  3  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  2 11  2  0  0  0  0
  4 12  1  0  0  0  0
  1 13  1  0  0  0  0
 13 14  2  0  0  0  0
 12 15  1  0  0  0  0
 12 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 13 20  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-06-M218-s001

>  <DOI>
10.3390/M218

$$$$

File : molecules-06-M218-s001-mod.mol

 20 22  0  0  0  0  0  0  0  0999 V2000
    0.0585    1.5813   -0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0712    0.1156   -0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9302   -0.6110   -0.5655 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3722    2.1013    0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4720    1.1234    0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1951   -0.2238   -0.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2280   -1.1512   -0.2585 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5140   -0.7458    0.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7900    0.5848    0.3118 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7801    1.5208    0.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0531   -0.4278    0.4507 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6099    3.4466    0.0106 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0747    2.4271   -0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1869    1.9504   -0.1269 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2147    4.2801    1.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4232    5.1218    1.5824 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9395    5.8135    0.4427 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4263    4.9552   -0.5918 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2742    4.1041   -1.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9509    3.4970    0.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  4  1  2  0  0  0  0
  2  3  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  2 11  2  0  0  0  0
  4 12  1  0  0  0  0
  1 13  1  0  0  0  0
 13 14  2  0  0  0  0
 12 15  1  0  0  0  0
 12 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 13 20  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-06-M218-s001-mod

>  <DOI>
10.3390/M218

$$$$

File : molecules-06-M217-s001.mol

 20 20  0  0  0  0  0  0  0  0999 V2000
   -2.5375    0.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5375   -0.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9250   -0.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3125   -0.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3125    0.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9250    0.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9250    1.2225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6650    0.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0075    0.1425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8125    0.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3150    0.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4875    1.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2800   -0.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8925   -0.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5400   -0.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5400    0.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9275    0.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2425    1.2225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6650   -0.2175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1800   -1.2225    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  6  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 11 17  1  0  0  0  0
 10 18  1  1  0  0  0
  5 19  1  4  0  0  0
M  END
>  <MOL_ID>
molecules-06-M217-s001

>  <DOI>
10.3390/M217

$$$$

File : molecules-06-M217-s001-mod.mol

 20 20  0  0  0  0  0  0  0  0999 V2000
   -0.0187    1.5281    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8328   -0.4945   -1.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2856   -0.0444   -1.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3507    1.4862   -1.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4088    2.0284   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7866    2.8403    0.8097 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7784    1.9459   -0.7502 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8646    3.4049   -0.8973 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2243    3.8832   -0.6139 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4568    5.1889   -1.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3881    4.0913    0.8930 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6764    5.4405   -1.9297 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8897    6.6383   -2.5860 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8833    7.5842   -2.6426 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6634    7.3323   -2.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    6.1327   -1.3905 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9484    3.1455   -0.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0478    1.8463   -2.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8897   12.5842    5.8930 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 11 17  1  0  0  0  0
 10 18  1  0  0  0  0
  5 19  1  4  0  0  0
M  END
>  <MOL_ID>
molecules-06-M217-s001-mod

>  <DOI>
10.3390/M217

$$$$

File : molecules-06-M216-s001.mol

 19 19  0  0  0  0  0  0  0  0999 V2000
   -0.0417   -1.9531    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
   -5.2135    0.0365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9219   -1.1563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2135   -2.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7760   -2.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0573   -1.2344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7760    0.0365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9844    1.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6302   -1.2344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8333    0.0365    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.1510   -0.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7917    1.1563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0677    1.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7031   -0.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2135   -0.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9271    1.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2135    2.4219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7813    2.4219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3438   -2.4271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
  6 19  1  4  0  0  0
M  CHG  2   1  -1  10   1
M  END
>  <MOL_ID>
molecules-06-M216-s001

>  <DOI>
10.3390/M216

$$$$

File : molecules-06-M216-s001-mod.mol

 19 19  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    5.0000    7.0226    7.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0208    5.4904    7.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8515    5.0000    5.8508 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3043    5.4501    6.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3694    6.9807    5.9832 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4275    7.5229    7.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8053    8.3348    7.8455 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7971    7.4404    6.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8833    8.8994    6.1385 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.2540    9.3408    6.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3437   10.8604    6.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7499   11.3132    6.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6823   11.3875    5.5558 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9722   11.8027    5.8290 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3295   12.1441    7.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3969   12.0706    8.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1058   11.6595    7.8637 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0665    7.3408    5.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
  6 19  1  4  0  0  0
M  CHG  2   1  -1  10   1
M  END
>  <MOL_ID>
molecules-06-M216-s001-mod

>  <DOI>
10.3390/M216

$$$$

File : molecules-06-M215-s001.mol

 15 14  0  0  0  0  0  0  0  0999 V2000
   -0.0365   -0.3021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2188   -0.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2188   -1.8281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9271   -2.5104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6302   -1.8281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6302   -0.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9271    0.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9271    1.9844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3385    0.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2552    0.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5521   -0.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9219    0.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2188   -0.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3385   -1.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5156    2.5104    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  6  9  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  6 14  1  4  0  0  0
M  CHG  1  15  -1
M  END
>  <MOL_ID>
molecules-06-M215-s001

>  <DOI>
10.3390/M215

$$$$

File : molecules-06-M215-s001-mod.mol

 15 14  0  0  0  0  0  0  0  0999 V2000
   -0.0178    1.4648    0.0101 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4518   -0.7738    1.6297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3650   -2.2914    1.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8441   -2.5962    0.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4198   -2.0600   -0.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4333   -0.5336    0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0985   -0.1718    1.3224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5630    0.5786    2.1024 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3463    2.0098   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2847    3.5386    0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7054    4.1063   -0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6439    5.6350    0.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9934   -0.0984   -0.8148 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7054   10.6350    7.1024 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  6  9  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  6 14  1  4  0  0  0
M  CHG  1  15  -1
M  END
>  <MOL_ID>
molecules-06-M215-s001-mod

>  <DOI>
10.3390/M215

$$$$

File : molecules-06-M214-s001.mol

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.0625   -0.6615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2188   -2.1563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6875   -2.4688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4375   -1.1667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4323   -0.0521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4323    1.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4323    0.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1354   -0.6615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8333    0.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8333    1.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1354    2.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1354    3.8385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1354   -2.1563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8333   -2.9115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4323   -2.9115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5365   -0.6615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7656    0.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1042   -3.1563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2969   -3.8385    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  2  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9  8  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
  1 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3 19  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-06-M214-s001

>  <DOI>
10.3390/M214

$$$$

File : molecules-06-M214-s001-mod.mol

 19 20  0  0  0  0  0  0  0  0999 V2000
   -0.0165    1.3634    0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3213   -0.3559   -0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0163    0.7578   -0.0131 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2220    1.7681   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0547    3.3597    0.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0087    1.9780    0.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7904    1.3263    0.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6129    2.0595    0.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6619    3.4462    0.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8823    4.0929    0.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9361    5.5990    0.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7409   -0.1798    0.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4387   -0.7200    1.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4513   -0.7065   -1.2239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4134    1.4209    0.0218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2424    2.2398    0.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7631   -0.6002    0.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9684   -1.9948   -0.0269 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  2  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9  8  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
  1 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3 19  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-06-M214-s001-mod

>  <DOI>
10.3390/M214

$$$$

File : molecules-06-M213-s001.mol

 24 26  0  0  0  0  0  0  0  0999 V2000
   -0.5417    1.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6563    2.8177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0833    2.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3958    0.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2813   -0.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8542    0.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0990   -0.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7969   -0.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7969   -2.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0990   -3.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3958   -2.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3958   -0.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3490    3.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8854    2.2760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0990    1.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3125    2.2760    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8490    3.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4688    4.9167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3438    4.2865    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.0990   -4.6042    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.4063    5.3490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0833    4.7500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.3958   -5.3542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8021   -5.3542    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  2  0  0  0  0
  1 14  1  0  0  0  0
  7 15  1  0  0  0  0
  2 19  1  0  0  0  0
 10 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
M  CHG  4  19   1  20   1  22  -1  24  -1
M  END
>  <MOL_ID>
molecules-06-M213-s001

>  <DOI>
10.3390/M213

$$$$

File : molecules-06-M213-s001-mod.mol

 24 26  0  0  0  0  0  0  0  0999 V2000
   -0.1743    1.0579    0.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1654   -0.1749   -0.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0139   -0.6744   -0.8596 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1847    0.0514   -0.7415 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1792    1.2794   -0.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0034    1.7848    0.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4061    0.0263    2.7185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4712   -0.1859    3.7144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2095   -1.4699    4.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8830   -2.5417    3.5989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8186   -2.3294    2.6037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0793   -1.0455    2.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2403    2.1978    0.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3684    1.5693    0.8170 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6959    1.4267    2.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5002    1.7685    2.2923 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5025    2.7014    0.7088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0357    2.3644   -1.1462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4181   -0.9530   -0.4683 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.6021   -3.9167    4.0695 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.3737   -2.1654   -0.5769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4935   -0.3811   -0.4634 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.2225   -4.1038    4.9461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1956   -4.8610    3.5800 O   0  5  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  2  0  0  0  0
  1 14  1  0  0  0  0
  7 15  1  0  0  0  0
  2 19  1  0  0  0  0
 10 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
M  CHG  4  19   1  20   1  22  -1  24  -1
M  END
>  <MOL_ID>
molecules-06-M213-s001-mod

>  <DOI>
10.3390/M213

$$$$

File : molecules-06-M212-s001.mol

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.3333    0.0365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3333   -1.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6198   -2.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9167   -1.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9167    0.0365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6198    0.7188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3385    2.9948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6250    3.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3385    1.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9115    2.9948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9115    1.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6250    0.7188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7552    1.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7552    2.9948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0417    0.7188    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5313    3.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5313    0.7917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0469    0.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6198    2.2396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6198   -3.7552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8281    4.5052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9167   -4.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9167    2.9948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  9  7  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 12  1  0  0  0  0
 13 14  2  0  0  0  0
  9 15  1  0  0  0  0
 13 15  1  0  0  0  0
  7 14  1  0  0  0  0
 14 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  2  0  0  0  0
  1 18  1  0  0  0  0
  6 19  1  0  0  0  0
  3 20  1  0  0  0  0
 16 21  3  0  0  0  0
 20 22  1  0  0  0  0
 19 23  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-06-M212-s001

>  <DOI>
10.3390/M212

$$$$

File : molecules-06-M212-s001-mod.mol

 23 25  0  0  0  0  0  0  0  0999 V2000
   -0.0169    1.3951    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2106   -0.6751   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4046    0.0354   -0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3959    1.4171   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1943    2.1057    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9607    5.9003    0.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3443    7.3748    0.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8663    4.9094    0.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8093    7.5076   -0.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6631    6.5594    0.4916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3684    5.1170    0.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4855    4.0870    0.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6292    5.4567    0.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0747    3.3396    0.0433 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5129    6.3536    0.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3094    3.4240    0.0269 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2960    2.1162    0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1874    3.4634    0.0093 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2309   -2.0348   -0.0202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6274    7.0652    0.0374 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5136   -2.6644   -0.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4572    4.1187    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  9  7  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 12  1  0  0  0  0
 13 14  2  0  0  0  0
  9 15  1  0  0  0  0
 13 15  1  0  0  0  0
  7 14  1  0  0  0  0
 14 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  2  0  0  0  0
  1 18  1  0  0  0  0
  6 19  1  0  0  0  0
  3 20  1  0  0  0  0
 16 21  3  0  0  0  0
 20 22  1  0  0  0  0
 19 23  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-06-M212-s001-mod

>  <DOI>
10.3390/M212

$$$$

File : molecules-06-M211-s001.mol

 29 30  0  0  0  0  0  0  0  0999 V2000
   -4.3583   -2.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0250   -2.7750    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9000   -1.3167    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7750   -1.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2750   -3.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9000   -0.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2750   -4.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7750   -2.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6080   -3.2713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5936   -4.2386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7470   -4.7109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9132   -4.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9317   -3.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0250   -1.7750    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    0.1833   -0.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1500   -1.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8083   -1.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8083   -0.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1833    0.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1833    0.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8083   -2.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000   -0.9333    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4583   -6.3958    0.0000 Cr  0  0  0  0  0  0  0  0  0  0  0  0
    1.1728   -5.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2561   -5.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4583   -7.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8873   -6.3958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1728   -7.6333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2561   -5.1583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  0  0  0  0
 10  7  1  0  0  0  0
 13  2  4  0  0  0  0
  8  4  4  0  0  0  0
  8  9  2  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  1  0  0  0
 17 18  2  0  0  0  0
 19 18  1  1  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
  9 10  1  0  0  0  0
 17 21  1  1  0  0  0
  2  5  1  0  0  0  0
 18 22  1  1  0  0  0
 14 16  1  0  0  0  0
  3 14  1  0  0  0  0
 14  2  1  0  0  0  0
 10 11  2  0  0  0  0
 23 24  1  0  0  0  0
 11 12  1  0  0  0  0
 23 25  1  0  0  0  0
  3  6  1  0  0  0  0
 23 26  1  0  0  0  0
 12 13  2  0  0  0  0
 24 27  2  0  0  0  0
 13  8  1  0  0  0  0
 26 28  2  0  0  0  0
  4  3  1  0  0  0  0
 25 29  2  0  0  0  0
M  END
>  <MOL_ID>
molecules-06-M211-s001

>  <DOI>
10.3390/M211

$$$$

File : molecules-06-M211-s001-mod.mol

 29 30  0  0  0  0  0  0  0  0999 V2000
   -4.3583   -2.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0250   -2.7750    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9000   -1.3167    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7750   -1.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2750   -3.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9000   -0.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2750   -4.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7750   -2.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6080   -3.2713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5936   -4.2386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7470   -4.7109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9132   -4.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9317   -3.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0250   -1.7750    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    0.1833   -0.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1500   -1.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8083   -1.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8083   -0.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1833    0.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1833    0.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8083   -2.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000   -0.9333    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4583   -6.3958    0.0000 Cr  0  0  0  0  0  0  0  0  0  0  0  0
    1.1728   -5.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2561   -5.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4583   -7.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8873   -6.3958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1728   -7.6333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2561   -5.1583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  0  0  0  0
 10  7  1  0  0  0  0
 13  2  4  0  0  0  0
  8  4  4  0  0  0  0
  8  9  2  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  1  0  0  0
 17 18  2  0  0  0  0
 19 18  1  1  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
  9 10  1  0  0  0  0
 17 21  1  1  0  0  0
  2  5  1  0  0  0  0
 18 22  1  1  0  0  0
 14 16  1  0  0  0  0
  3 14  1  0  0  0  0
 14  2  1  0  0  0  0
 10 11  2  0  0  0  0
 23 24  1  0  0  0  0
 11 12  1  0  0  0  0
 23 25  1  0  0  0  0
  3  6  1  0  0  0  0
 23 26  1  0  0  0  0
 12 13  2  0  0  0  0
 24 27  2  0  0  0  0
 13  8  1  0  0  0  0
 26 28  2  0  0  0  0
  4  3  1  0  0  0  0
 25 29  2  0  0  0  0
M  END
>  <MOL_ID>
molecules-06-M211-s001-mod

>  <DOI>
10.3390/M211

$$$$

File : molecules-06-M210-s001.mol

 27 29  0  0  0  0  0  0  0  0999 V2000
   -5.3542   -1.5990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0573   -0.8438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0573    0.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3542    1.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7656    1.4115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7656    2.9115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0573    3.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3542    2.9115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3542   -3.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0573   -3.8490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7656   -3.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7656   -1.5990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0573    0.0000    0.0000 Sn  0  0  0  0  0  0  0  0  0  0  0  0
    2.2344    0.9219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3542   -1.1510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0573    2.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0573   -2.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3542    3.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3542    4.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6510    5.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3542   -3.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3542   -4.6198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6510   -5.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7344    0.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8542   -1.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3542   -1.1510    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2344    0.9219    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  4  8  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  2 12  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  1  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13  5  1  6  0  0  0
 13 12  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 14 24  2  0  0  0  0
 15 25  2  0  0  0  0
 25 26  2  0  0  0  0
 24 27  2  0  0  0  0
M  END
>  <MOL_ID>
molecules-06-M210-s001

>  <DOI>
10.3390/M210

$$$$

File : molecules-06-M210-s001-mod.mol

 27 29  0  0  0  0  0  0  0  0999 V2000
   -1.2723    0.5084   -1.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7129   -0.7310   -0.7281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2878   -1.4866    0.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5842   -1.1911    0.7546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5867   -2.5704    0.7276 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2519   -3.5898    0.9002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5506   -3.5527    1.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2390   -2.2602    1.2851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3511    1.3970   -1.6627 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0532    0.9775   -1.6032 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480   -0.3116   -1.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4675   -1.1649   -1.3259 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1130   -2.9223   -0.4209 Sn  0  0  0  0  0  0  0  0  0  0  0  0
    1.5885   -4.6670    0.6200 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7677   -3.0933   -1.6800 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0630   -4.0698   -1.8077 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2871   -1.7746    0.9676 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5047   -3.9021   -3.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2849   -4.7778   -4.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2828   -4.6101   -5.6043 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6202   -2.4832    1.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4556   -1.6666    2.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7887   -2.3752    2.4521 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9298   -5.6943   -0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8469   -2.3858   -2.7075 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9454   -1.5065   -3.9844 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3539   -6.9711   -0.7817 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  4  8  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  2 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13  5  1  0  0  0  0
 13 12  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 14 24  2  0  0  0  0
 15 25  2  0  0  0  0
 25 26  2  0  0  0  0
 24 27  2  0  0  0  0
M  END
>  <MOL_ID>
molecules-06-M210-s001-mod

>  <DOI>
10.3390/M210

$$$$

File : molecules-06-M209-s001.mol

 25 28  0  0  0  0  0  0  0  0999 V2000
   -4.5052    0.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5052   -0.8438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1979   -1.5990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9010   -0.8438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9010    0.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1979    1.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6094    1.4115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6094    2.9115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9010    3.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1979    2.9115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1979   -3.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9010   -3.8490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6094   -3.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6094   -1.5990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0990    0.0000    0.0000 Sn  0  0  0  0  0  0  0  0  0  0  0  0
    4.3906    0.9219    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5104   -1.1510    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0990    2.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0990   -2.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8021    3.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8021    4.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4948    5.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8021   -3.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8021   -4.6198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4948   -5.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  6 10  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  4 14  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  1  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15  7  1  6  0  0  0
 15 14  1  1  0  0  0
 20 18  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-06-M209-s001

>  <DOI>
10.3390/M209

$$$$

File : molecules-06-M209-s001-mod.mol

 25 28  0  0  0  0  0  0  0  0999 V2000
    0.5306    3.1467   -0.5197 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0836    1.8584   -0.5639 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0392    0.7788   -0.5011 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4770    1.0555   -0.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9179    2.2801   -0.3681 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9457    3.3993   -0.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2883    2.4818   -0.5717 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6988    3.5220   -0.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9377    4.6129    0.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5468    4.6355   -0.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7814   -0.5763   -0.6871 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9097   -1.4330   -0.7128 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1341   -1.0363   -0.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3574    0.0568    0.1682 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3043    0.7608   -0.0002 Sn  0  0  0  0  0  0  0  0  0  0  0  0
    7.4201    1.7646   -0.2612 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.2467   -1.2920    0.6704 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.2493    1.4075    2.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3581    0.1157   -2.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1591    0.1866    2.9675 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9891    0.6489    4.4161 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8989   -0.5720    5.3338 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7350   -0.4733   -2.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7733   -0.9324   -3.8230 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1502   -1.5214   -4.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  6 10  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  4 14  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15  7  1  0  0  0  0
 15 14  1  0  0  0  0
 20 18  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-06-M209-s001-mod

>  <DOI>
10.3390/M209

$$$$

File : molecules-06-M208-s001.mol

 14 15  0  0  0  0  0  0  0  0999 V2000
   -3.2396    0.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2396   -1.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9427   -1.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6458   -1.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6458    0.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9427    1.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6510   -1.8750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9427   -1.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9427    0.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6510    1.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2448   -1.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9427   -3.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9427    2.6198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2396    3.3698    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
  3 12  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-06-M208-s001

>  <DOI>
10.3390/M208

$$$$

File : molecules-06-M208-s001-mod.mol

 14 15  0  0  0  0  0  0  0  0999 V2000
   -0.0168    1.3877    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1823   -0.6917   -0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4020    0.0165   -0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3751    1.4328   -0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1418    2.1039    0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5730   -0.6266   -0.0348 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7094    0.0268   -0.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7543    1.4194   -0.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5933    2.1385   -0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0014   -0.7488   -0.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1813   -2.0501   -0.0197 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1002    3.6103    0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0674    4.2201   -1.6855 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
  3 12  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-06-M208-s001-mod

>  <DOI>
10.3390/M208

$$$$

File : molecules-06-M207-s001.mol

 19 19  0  0  0  0  0  0  0  0999 V2000
   -7.7604   -0.6615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7604    1.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1719   -1.5781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5885   -0.6615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5885    1.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1719    2.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0938    2.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0938    4.0052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5938    1.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3646   -0.2656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1354   -1.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0104   -0.6615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2552   -1.5000    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    6.7031   -1.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927   -2.5573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8906   -0.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7656   -0.8281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5833   -4.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3854   -0.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  2  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  3  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-06-M207-s001

>  <DOI>
10.3390/M207

$$$$

File : molecules-06-M207-s001-mod.mol

 19 19  0  0  0  0  0  0  0  0999 V2000
   -0.0167    1.3776    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1073    2.0676    0.0026 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2848    1.4745   -0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3820    0.0957   -0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2220   -0.6633   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5740   -0.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6417    0.2072   -0.8139 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2384   -0.6910    1.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6424   -0.7844    2.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1488   -0.9015    3.8161 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4289   -1.5366    3.8005 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0950   -1.7230    5.2775 Si  0  0  0  0  0  0  0  0  0  0  0  0
    5.9750   -2.7696    6.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7515   -2.5590    5.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3193   -0.0532    6.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7907   -4.1409    5.6831 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3764   -2.7338    6.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2392    0.8063    5.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  2  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  3  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-06-M207-s001-mod

>  <DOI>
10.3390/M207

$$$$

File : molecules-06-M206-s001.mol

 12 12  0  0  0  0  0  0  0  0999 V2000
   -5.8854   -1.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8854   -0.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2917   -2.7917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7083   -1.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7083   -0.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2917    0.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135    0.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135    2.7917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2865   -0.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2396   -1.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0156   -2.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8906   -1.8750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  2  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  3  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-06-M206-s001

>  <DOI>
10.3390/M206

$$$$

File : molecules-06-M206-s001-mod.mol

 12 12  0  0  0  0  0  0  0  0999 V2000
   -0.0167    1.3776    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1073    2.0676    0.0026 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2848    1.4745   -0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3820    0.0957   -0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2220   -0.6633   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5740   -0.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6417    0.2072   -0.8139 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2384   -0.6910    1.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6424   -0.7844    2.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1488   -0.9015    3.8161 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4289   -1.5366    3.8005 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  2  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  3  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-06-M206-s001-mod

>  <DOI>
10.3390/M206

$$$$

File : molecules-06-M205-s001.mol

 15 16  0  0  0  0  0  0  0  0999 V2000
    0.0365   -0.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7969   -1.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0052   -0.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2448    1.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2448   -1.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7969    1.2552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7708   -1.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2448   -1.3333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2448    1.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7708    1.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4844   -0.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5313   -0.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5313    2.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0052   -2.6302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5313   -2.6302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  5  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  7  8  2  0  0  0  0
  9 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8 11  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
  1 11  1  0  0  0  0
 10 13  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-06-M205-s001

>  <DOI>
10.3390/M205

$$$$

File : molecules-06-M205-s001-mod.mol

 15 16  0  0  0  0  0  0  0  0999 V2000
   -0.0168    1.3884    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3820    0.0992   -0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2893    1.4795   -0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2214   -0.6604   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1164    2.0783    0.0026 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6213    2.0155    0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4484    1.4166    0.0213 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3340    3.4990    0.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5534    4.1554    0.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3151    2.1065    0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7140    3.3958    0.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6179    5.6609    0.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2859   -2.1660   -0.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2932   -2.6351   -1.3712 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  5  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  7  8  2  0  0  0  0
  9 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8 11  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
  1 11  1  0  0  0  0
 10 13  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-06-M205-s001-mod

>  <DOI>
10.3390/M205

$$$$

File : molecules-06-M204-s001.mol

 30 32  0  0  0  0  0  0  0  0999 V2000
    0.3750   -2.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3750   -3.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0250   -1.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3250   -1.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3250   -1.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9750   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6250   -1.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6250   -1.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9750   -2.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7250   -2.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3750   -1.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3750   -1.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7250   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0250   -1.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3750   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3250   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3250   -2.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0750   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3750    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3750    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0250    1.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0250    1.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3750    2.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3250    1.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3250    1.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3250    3.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0750   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0750   -2.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  5  4  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  3 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  3 14  1  0  0  0  0
  5 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
 12 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  2  0  0  0  0
 20 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 20 27  1  0  0  0  0
 25 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-06-M204-s001

>  <DOI>
10.3390/M204

$$$$

File : molecules-06-M204-s001-mod.mol

 30 32  0  0  0  0  0  0  0  0999 V2000
   -0.0865    1.1925    0.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5699    1.0429   -0.8049 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4456    0.7318    1.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4064    1.8369    0.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5757    1.0627    0.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8169    1.6784    0.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9032    3.0516    0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7433    3.8243   -0.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5041    3.2261   -0.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6470    0.0225    1.5629 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1380   -0.4040    2.7793 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4426   -0.1307    3.9440 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2511    0.5715    3.8972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2481    1.0092    2.6881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4884   -0.3155    0.3958 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1206    3.6493   -0.0504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8376    5.1727   -0.2394 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9849   -0.6002    5.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6053   -1.3042   -0.3235 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4984   -1.0342   -2.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1666   -2.6367   -0.0968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8818   -0.8271    0.0790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6350   -1.7950   -2.8273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5511   -1.5831   -4.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3310   -0.6107   -4.7883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1951    0.1495   -4.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2821   -0.0654   -2.6598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2389   -0.3790   -6.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2660    2.8012    0.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6125    5.9025   -0.3306 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  5  4  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  3 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  3 14  1  0  0  0  0
  5 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
 12 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  2  0  0  0  0
 20 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 20 27  1  0  0  0  0
 25 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-06-M204-s001-mod

>  <DOI>
10.3390/M204

$$$$

File : molecules-06-M203-s001.mol

 14 15  0  0  0  0  0  0  0  0999 V2000
   -4.3281    1.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3281   -0.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0260   -0.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7292   -0.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7292    1.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0260    2.0677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3021   -0.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5781    0.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3021    1.7813    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0781    0.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8281   -0.7292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8281    1.8698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1615   -2.0729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3281   -0.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  7 13  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-06-M203-s001

>  <DOI>
10.3390/M203

$$$$

File : molecules-06-M203-s001-mod.mol

 14 15  0  0  0  0  0  0  0  0999 V2000
   -0.0167    1.3829    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2095   -0.6647   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4010    0.0969   -0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2993    1.4930   -0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0976    2.0763    0.0027 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7805   -0.3543   -0.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6910    0.6480   -0.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9045    2.2139   -0.0242 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0956    0.4559   -0.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9225    1.5223   -0.0585 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5554   -0.6705   -0.0664 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1273   -1.6654   -0.0467 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3261    1.2548   -0.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  7 13  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-06-M203-s001-mod

>  <DOI>
10.3390/M203

$$$$

File : molecules-06-M202-s001.mol

 11 11  0  0  0  0  0  0  0  0999 V2000
   -3.0833   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0833   -1.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4948   -3.9167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0885   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0885   -1.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4948   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5833   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5833    1.6667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0833   -1.1667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8802    2.4167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8802    3.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  2  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  4  0  0  0
 10 11  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-06-M202-s001

>  <DOI>
10.3390/M202

$$$$

File : molecules-06-M202-s001-mod.mol

 11 11  0  0  0  0  0  0  0  0999 V2000
   -0.0167    1.3788    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1038    2.0755    0.0027 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2847    1.4933   -0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3896    0.1011   -0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2178   -0.6651   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7136   -0.5520   -0.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7890    0.1665   -0.0448 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7841   -1.6296   -0.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0588   -0.4599   -0.0612 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1575    0.4538   -0.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  2  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  4  0  0  0
 10 11  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-06-M202-s001-mod

>  <DOI>
10.3390/M202

$$$$

File : molecules-06-M201-s002.mol

 14 14  0  0  0  0  0  0  0  0999 V2000
   -2.3021   -2.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3021   -0.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7135   -2.9583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8698   -2.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8698   -0.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7135    0.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3646    0.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3646    2.6250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8646   -0.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6615    3.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8646   -2.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8646   -2.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8646   -4.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6615    4.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  2  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  2  0  0  0  0
 10 14  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-06-M201-s002

>  <DOI>
10.3390/M201

$$$$

File : molecules-06-M201-s002-mod.mol

 14 14  0  0  0  0  0  0  0  0999 V2000
   -0.0108    1.3731    0.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0072   -0.0188    0.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1201    2.0717    0.3191 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2931    1.4886    0.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3909    0.0997    0.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2187   -0.6692    0.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7098   -0.5486   -0.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7904   -1.8354   -0.1478 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9635    0.2877   -0.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0452   -2.4490   -0.3800 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3097    0.6856   -1.4756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3021    2.0777    0.4464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3288    3.4000    0.5556 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9863   -3.8733   -0.4794 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  2  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  2  0  0  0  0
 10 14  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-06-M201-s002-mod

>  <DOI>
10.3390/M201

$$$$

File : molecules-06-M201-s001.mol

 14 14  0  0  0  0  0  0  0  0999 V2000
   -3.0833   -1.9896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0833   -0.1563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4948   -2.9063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0885   -1.9896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0885   -0.1563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4948    0.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5833    0.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5833    2.6771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0833   -0.1563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8802    3.4271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0833   -2.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -3.1563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -4.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8802    4.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  2  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  2  0  0  0  0
 10 14  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-06-M201-s001

>  <DOI>
10.3390/M201

$$$$

File : molecules-06-M201-s001-mod.mol

 14 14  0  0  0  0  0  0  0  0999 V2000
    0.0597    1.3902    0.3506 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8018    1.6358   -0.7921 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4870    0.5573    1.2772 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6435   -0.0833    1.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4545    0.1150    0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0166    0.9959   -0.9681 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7404   -0.5922   -0.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.0746   -0.1027 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7636   -2.0917   -0.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0758   -0.5879   -0.3537 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8030   -2.4563   -1.7446 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0819   -1.0066    2.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3599   -1.1350    3.3311 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2184    0.2694   -0.3141 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  2  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  2  0  0  0  0
 10 14  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-06-M201-s001-mod

>  <DOI>
10.3390/M201

$$$$

File : molecules-06-M200-s001.mol

 13 12  0  0  0  0  0  0  0  0999 V2000
    2.3958    0.5729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6354    1.4115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3958   -1.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7917   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2917   -4.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2083    1.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2083    4.1146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8125    0.7813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2292    1.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1458    3.9063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2917    3.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2917    0.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9896    0.7813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  3  0  0  0  0
  1  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  2 13  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-06-M200-s001

>  <DOI>
10.3390/M200

$$$$

File : molecules-06-M200-s001-mod.mol

 13 12  0  0  0  0  0  0  0  0999 V2000
   -0.0171    1.4118    0.0098 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2415    2.1615    0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4920    2.7140    1.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6919    3.1546    2.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1933    2.0697    0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2098    3.2847    0.0256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3501    1.3808    0.0207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5784    2.1549    0.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6312    3.0438   -1.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7790    1.2065    0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6194    3.0302    1.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0224   -0.5922    1.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  3  0  0  0  0
  1  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  2 13  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-06-M200-s001-mod

>  <DOI>
10.3390/M200

$$$$

File : molecules-06-M199-s001.mol

 30 33  0  0  0  0  0  0  0  0999 V2000
   -4.2552    4.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2552    2.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9583    2.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6667    2.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6667    4.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9583    5.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2396    2.4844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6354    3.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2396    4.9010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5573    2.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2188    1.0521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1354    3.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8854    4.9844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8854    2.3802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7813   -0.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3229   -1.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3438   -2.5833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8281   -2.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8333   -3.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3802   -4.8646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8802   -5.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8438   -4.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2083    2.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8750    1.2344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2083    0.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8750   -1.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2188   -1.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8542    0.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2188    1.2344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8542    2.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  2 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 22  1  0  0  0  0
 14 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
 10 30  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-06-M199-s001

>  <DOI>
10.3390/M199

$$$$

File : molecules-06-M199-s001-mod.mol

 30 33  0  0  0  0  0  0  0  0999 V2000
   -0.0168    1.3877    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2058   -0.6816   -0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4013    0.0385   -0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3803    1.4442   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1585    2.1066    0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8187   -0.3398   -0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5198    0.8326   -0.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6585    1.8747   -0.0229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1671   -0.6984    0.0095 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3284   -1.5960   -0.0459 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9774    0.9434   -0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643   -0.0618   -0.0599 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5609    2.1583   -0.0483 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5602   -2.1915   -1.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1325   -3.5978   -1.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1292   -4.4515   -0.4850 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5472   -5.8608   -0.5000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5047   -6.7046    0.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2252   -6.5129   -0.3713 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7867   -5.1516   -0.3735 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8119   -4.2920   -1.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0216    2.2694   -0.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4149    3.7242   -0.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    4.3856    1.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9667    5.7201    1.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1366    6.3930   -0.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9463    5.7313   -1.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5899    4.3957   -1.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3749    0.0651    0.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  2 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 22  1  0  0  0  0
 14 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
 10 30  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-06-M199-s001-mod

>  <DOI>
10.3390/M199

$$$$

File : molecules-06-M198-s001.mol

 32 36  0  0  0  0  0  0  0  0999 V2000
   -4.6927   -0.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6927   -1.7135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3906   -2.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0938   -1.7135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0938   -0.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3906    0.5365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6667   -2.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2135   -0.9635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6667    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7135   -0.9635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2031    1.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2083    2.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7448    4.2188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7240    4.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1875    5.9531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1823    7.0677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2813    6.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7448    5.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6354   -2.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2917   -4.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3229   -1.9531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9479   -0.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6979   -1.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6927   -2.5625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2813   -3.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3958   -4.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7656   -3.7031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8594   -6.1875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3542   -7.0677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5677   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1042   -4.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4792   -0.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
  7 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 21 24  1  0  0  0  0
  7 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 26 31  2  0  0  0  0
 30 31  1  0  0  0  0
 21 32  2  0  0  0  0
 22 32  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-06-M198-s001

>  <DOI>
10.3390/M198

$$$$

File : molecules-06-M198-s001-mod.mol

 32 36  0  0  0  0  0  0  0  0999 V2000
    0.0335    1.1947    0.5491 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0494   -0.1610    0.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2556   -0.8067    0.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4336   -0.0976    0.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4309    1.2650    0.3983 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2132    1.9079    0.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8815   -0.4926   -0.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6434    0.7995    0.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7363    1.7578    0.4063 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8466    0.9428    0.0980 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0785    3.1593    0.6610 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1000    3.9276   -0.6619 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4431    5.3330   -0.4064 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7059    6.0481   -1.6637 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    7.5188   -1.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1011    7.5995   -0.4470 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8790    6.9142    0.7885 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5938    5.4375    0.5027 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2824   -1.5117    0.9831 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5734   -2.6407    0.6429 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3198   -1.1540    2.3488 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6873   -1.3553    4.6014 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1997   -0.1069    4.5974 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7994    0.3880    3.0145 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1149   -1.0288   -1.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3830   -1.5383   -1.7974 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2126   -1.0228   -2.2539 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8204   -1.4975   -0.7855 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7451   -2.2812   -1.9862 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0008   -2.5465   -3.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6899   -2.1499   -2.9864 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7623   -1.9558    3.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
  7 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 21 24  1  0  0  0  0
  7 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 26 31  2  0  0  0  0
 30 31  1  0  0  0  0
 21 32  2  0  0  0  0
 22 32  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-06-M198-s001-mod

>  <DOI>
10.3390/M198

$$$$

File : molecules-06-M197-s001.mol

 37 42  0  0  0  0  0  0  0  0999 V2000
   -1.4688   -0.5729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4688   -2.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1719   -2.8229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1302   -2.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1302   -0.5729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1719    0.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5625   -2.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4427   -1.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5625   -0.1042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7708   -2.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0260    1.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4740    1.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9375    3.1354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4115    3.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8646    4.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8490    6.0052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3802    5.6823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9271    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0677   -2.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3698   -2.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6771   -2.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9792   -2.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9792   -4.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6771   -5.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3698   -4.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0260   -3.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0260   -5.0729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4740   -4.2656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9375   -5.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4115   -6.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4375   -4.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9740   -3.4688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5052   -3.1563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9792   -2.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5208   -0.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0521   -0.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0469   -1.7240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  2 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 10 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
  7 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 28 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 33 37  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-06-M197-s001

>  <DOI>
10.3390/M197

$$$$

File : molecules-06-M197-s001-mod.mol

 37 42  0  0  0  0  0  0  0  0999 V2000
    0.0077    1.4076    0.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0163    0.0228    0.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1516   -0.6491    0.0391 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3245   -0.0315    0.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3904    1.3632    0.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2047    2.0922    0.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7240   -0.4941    0.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5041    0.6216    0.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7240    1.7155    0.3151 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1610   -0.6472    0.0085 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2211    3.0857    0.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2568    3.4591    1.9452 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7553    4.8330    2.0924 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5824    5.3113    3.4718 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1677    6.7206    3.5947 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5358    7.5787    2.6409 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6849    7.1430    1.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0947    5.7380    1.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0904   -2.0671   -0.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4845   -2.6341   -0.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1083   -2.7718   -1.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3872   -3.2919   -1.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0421   -3.6748   -0.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4179   -3.5379    0.8723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1374   -3.0218    0.9422 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1886   -1.8806   -0.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3840   -2.7942   -0.0545 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6300   -2.1663   -0.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3484   -2.6779    0.8993 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7053   -2.9459    0.7771 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3798   -2.7216   -0.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7166   -2.2049   -1.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3309   -1.9227   -1.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3992   -1.9676   -2.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7222   -1.4660   -3.7846 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3608   -1.1830   -3.7034 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6662   -1.4081   -2.5522 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  2 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 10 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
  7 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 28 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 33 37  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-06-M197-s001-mod

>  <DOI>
10.3390/M197

$$$$

File : molecules-06-M196-s001.mol

 42 48  0  0  0  0  0  0  0  0999 V2000
   -3.7396   -0.0365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7396   -1.5365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4427   -2.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1406   -1.5365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1406   -0.0365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4427    0.7135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2865   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1615   -0.7813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2865    0.4271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7448    1.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2552    2.9688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2031    4.4010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6771    4.7188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1354    6.1563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1198    7.2656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3490    6.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7969    5.5104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5833   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8802   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5833   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2865   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2865   -6.5104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5833   -7.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8802   -6.5104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8802   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2031   -7.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5156   -6.5104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5156   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2031   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0156   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4427   -3.1354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0156   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6615   -0.7813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5156   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2656   -5.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5156   -6.8438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0156   -6.8438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2552   -5.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2656   -2.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7656   -2.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5156   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7656   -5.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
  7 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 25 29  1  0  0  0  0
  7 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
  8 33  2  0  0  0  0
 32 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 32 38  1  0  0  0  0
 34 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 35 42  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-06-M196-s001

>  <DOI>
10.3390/M196

$$$$

File : molecules-06-M196-s001-mod.mol

 42 48  0  0  0  0  0  0  0  0999 V2000
   -3.7396   -0.0365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7396   -1.5365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4427   -2.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1406   -1.5365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1406   -0.0365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4427    0.7135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2865   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1615   -0.7813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2865    0.4271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7448    1.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2552    2.9688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2031    4.4010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6771    4.7188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1354    6.1563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1198    7.2656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3490    6.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7969    5.5104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5833   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8802   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5833   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2865   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2865   -6.5104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5833   -7.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8802   -6.5104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8802   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2031   -7.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5156   -6.5104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5156   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2031   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0156   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4427   -3.1354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0156   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6615   -0.7813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5156   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2656   -5.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5156   -6.8438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0156   -6.8438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2552   -5.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2656   -2.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7656   -2.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5156   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7656   -5.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
  7 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 25 29  1  0  0  0  0
  7 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
  8 33  2  0  0  0  0
 32 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 32 38  1  0  0  0  0
 34 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 35 42  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-06-M196-s001-mod

>  <DOI>
10.3390/M196

$$$$

File : molecules-06-M195-s001.mol

 22 24  0  0  0  0  0  0  0  0999 V2000
   -5.3073   -0.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3073   -1.9063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0104   -2.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7083   -1.9063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7083   -0.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0104    0.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2813   -2.3698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4010   -1.1563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2813    0.0573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0990   -1.1563    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6094    0.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9063   -0.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6094    1.8438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8490    0.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3490    0.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0990    1.4375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0990   -1.1563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5990    1.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4792    0.2240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9063    0.6875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9063    2.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4792    2.6510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  5  9  1  0  0  0  0
  8 10  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 18 22  2  0  0  0  0
M  END
>  <MOL_ID>
molecules-06-M195-s001

>  <DOI>
10.3390/M195

$$$$

File : molecules-06-M195-s001-mod.mol

 22 24  0  0  0  0  0  0  0  0999 V2000
   -0.0167    1.3817    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2017   -0.6878   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3959    0.0133   -0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3815    1.4166   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1624    2.0950    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6976   -0.3554   -0.0355 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4498    0.7597   -0.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6814    1.8199   -0.0237 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2115    0.7895   -0.0536 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3344    2.1129    0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1362    1.7365   -1.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1244    1.7229    1.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5557   -0.9874   -0.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0461   -1.2103   -0.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5399   -2.4643   -0.0941 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8011   -0.2613   -0.0843 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9131   -2.6696   -0.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8684   -1.7120   -0.1122 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0896   -2.4084   -0.1272 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8018   -3.6650   -0.1312 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5283   -3.8305   -0.1150 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  5  9  1  0  0  0  0
  8 10  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 18 22  2  0  0  0  0
M  END
>  <MOL_ID>
molecules-06-M195-s001-mod

>  <DOI>
10.3390/M195

$$$$

File : molecules-06-M194-s001.mol

 29 32  0  0  0  0  0  0  0  0999 V2000
   -4.8177   -2.2344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5052   -3.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0833   -4.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9635   -3.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2760   -1.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7083   -1.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4740   -3.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1354   -1.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9740   -0.9479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6250   -4.7083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8125    0.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0260    1.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8646    2.9219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4740    3.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3490    5.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5729    5.9167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9427    5.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0833    3.7969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2813   -4.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4740   -5.9219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7865   -4.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5365   -5.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0469   -5.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8021   -4.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0469   -3.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5365   -3.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3021   -4.6146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0521   -4.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0521   -5.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  2 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
  7 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 24 27  1  0  0  0  0
 10 28  1  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-06-M194-s001

>  <DOI>
10.3390/M194

$$$$

File : molecules-06-M194-s001-mod.mol

 29 32  0  0  0  0  0  0  0  0999 V2000
    0.0019    1.4087    0.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0127    0.0225    0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2131   -0.6627   -0.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4107    0.0422    0.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3988    1.4410    0.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1823    2.1142    0.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8321   -0.3507    0.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5531    0.8038    0.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7131    1.8627    0.2450 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1603   -0.6602   -0.0686 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1376    3.2590    0.3727 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1366    3.6594    1.8494 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5623    5.0595    1.9774 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3487    5.5521    3.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8596    6.9915    3.4500 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1959    7.7993    2.4741 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3832    7.3485    1.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8675    5.9126    1.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3666   -1.7138   -0.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6100   -2.6672   -0.0325 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8220   -1.9284   -0.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4028   -3.1002    0.3179 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7604   -3.2965    0.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5532   -2.3307   -0.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9796   -1.1635   -0.9015 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6217   -0.9627   -0.7919 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8911   -2.5277   -0.5262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3634    0.1098   -0.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6463   -1.4950   -1.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  2 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
  7 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 24 27  1  0  0  0  0
 10 28  1  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-06-M194-s001-mod

>  <DOI>
10.3390/M194

$$$$

File : molecules-06-M193-s001.mol

 36 43  0  0  0  0  0  0  0  0999 V2000
   -1.7865   -3.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7865   -4.8906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4844   -5.6406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8125   -4.8906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8125   -3.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4844   -2.6406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9844   -5.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4427   -5.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0990   -4.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4427   -2.7969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9844   -2.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0521   -5.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7813   -6.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1667   -6.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9844   -0.9531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3698   -6.0781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3229   -0.7552    0.0000 Pd  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8281    3.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8281    4.8906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5260    5.6406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2292    4.8906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2292    3.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5260    2.6406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9427    5.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4010    5.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0573    4.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4010    2.7969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9427    2.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0938    5.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2604    6.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1250    6.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9427    0.9531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6719    6.0781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8229   -1.5573    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4792    1.2760    0.0000 Pd  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1875    1.6927    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 11  1  0  0  0  0
  2 12  1  0  0  0  0
  7 13  1  1  0  0  0
  7 14  1  6  0  0  0
 11 15  1  0  0  0  0
  4 16  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 22 28  1  0  0  0  0
 19 29  1  0  0  0  0
 24 30  1  1  0  0  0
 24 31  1  6  0  0  0
 28 32  1  0  0  0  0
 21 33  1  1  0  0  0
  6 17  1  0  0  0  0
  5 17  1  0  0  0  0
 11 17  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 35 36  1  0  0  0  0
 23 35  1  0  0  0  0
 22 35  1  0  0  0  0
 28 35  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-06-M193-s001

>  <DOI>
10.3390/M193

$$$$

File : molecules-06-M193-s001-mod.mol

 36 43  0  0  0  0  0  0  0  0999 V2000
   -1.7865   -3.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7865   -4.8906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4844   -5.6406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8125   -4.8906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8125   -3.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4844   -2.6406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9844   -5.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4427   -5.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0990   -4.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4427   -2.7969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9844   -2.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0521   -5.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7813   -6.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1667   -6.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9844   -0.9531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3698   -6.0781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3229   -0.7552    0.0000 Pd  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8281    3.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8281    4.8906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5260    5.6406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2292    4.8906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2292    3.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5260    2.6406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9427    5.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4010    5.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0573    4.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4010    2.7969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9427    2.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0938    5.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2604    6.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1250    6.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9427    0.9531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6719    6.0781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8229   -1.5573    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4792    1.2760    0.0000 Pd  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1875    1.6927    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 11  1  0  0  0  0
  2 12  1  0  0  0  0
  7 13  1  1  0  0  0
  7 14  1  6  0  0  0
 11 15  1  0  0  0  0
  4 16  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 22 28  1  0  0  0  0
 19 29  1  0  0  0  0
 24 30  1  1  0  0  0
 24 31  1  6  0  0  0
 28 32  1  0  0  0  0
 21 33  1  1  0  0  0
  6 17  1  0  0  0  0
  5 17  1  0  0  0  0
 11 17  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 35 36  1  0  0  0  0
 23 35  1  0  0  0  0
 22 35  1  0  0  0  0
 28 35  1  0  0  0  0
M  END
>  <MOL_ID>
molecules-06-M193-s001-mod

>  <DOI>
10.3390/M193

$$$$
